1. Introduction
Since its initial development and publication in 2013, the crystalline sponge (CS) method has enabled analysis of non-crystalline compounds using single-crystal X-ray diffraction (SCXRD) (Inokuma et al., 2013
; Hoshino et al., 2016
). The technique employs crystalline, porous, metal–organic frameworks (MOFs) as a host into which small molecules can diffuse. Guest molecules adopt regular positions within the 3D framework, thereby providing the long-range ordering necessary for characterization via SCXRD, which provides atomic resolution molecular structure results. The key benefit of the method is compatibility with SCXRD analysis without the need for sample crystallization, which can take months for some molecules and may be impossible for others.
The first MOFs identified for use as CS hosts were the {[(ZnX2)3(tpt)2·x(solvent)]n} series, where X = Cl, Br and I, and tpt = 2,4,6-tris(pyridin-4-yl)-1,3,5-triazine. The significant interest generated by this MOF has led to rapid expansion in the number of host systems identified as suitable for CS analysis. This has included covalent organic frameworks (COFs) and hydrogen-bonded frameworks with systems increasingly being developed for use with specific classes of compounds (Inokuma et al., 2016
; Ning et al., 2016
; Li et al., 2019
; Lunn et al., 2020
; Chen et al., 2022
; Wada et al., 2024
).
To date, the relatively generic applicability of the ZnX2-tpt hosts has great versatility with a wide range of chemistries and means they are the most widely used for the CS technique. [Evidenced by work within our group, which has generated a CSD subset for CS structures, akin to that of the MOF subset available from CCDC (Moghadam et al., 2017
).] The compatibility of the host with a wide range of guests can be rationalized by its intermolecular interactions: host–guest contacts can occur with pyridine and triazine rings, as well as ZnX2 units. The variety of potential interactions enables guests to adopt regular positions within the pore without the requirement for specific chemical functionality. Some of the most notable applications have included the combination of CS with high-performance liquid chromatography for analysis of human metabolites, or the study of natural products that requires only nanograms of sample for molecular structure elucidation (Rosenberger et al., 2020
; Inokuma et al., 2013
). Two extensive recent reviews further discuss the underlying principles and applications of CS analysis (Zigon et al., 2021
; Habib et al., 2022
).
Although the CS method has added another tool to the arsenal of advanced crystallization methods, uptake has been limited to a handful of laboratories globally (Metherall et al., 2023
). Significant proportions of work undertaken on CS analysis have been devoted to method development, including more efficient synthesis of host crystals, optimization of hardware and improvements to guest exchange strategies for reactive guests (Waldhart et al., 2016
; Meurer et al., 2022
; Sakurai et al., 2017
). This branch of research has also examined the reliability of host–guest interactions to improve our understanding of analyte and host behaviours (Hayes et al., 2016
; Carroll et al., 2023
).
While these developments have enabled more effective use of the CS method for experienced crystallographers, there are still several issues which prevent its wider adoption. Two examples of these difficulties are optimization of guest-exchange conditions and quantifying the quality of the results.
The challenge of optimizing guest-exchange conditions for CS is best understood in the context of the iterative experimental approach which analytes are subjected to, illustrated in Fig. 1
.
| Figure 1 Workflow of the iterative experimental approach for the CS method. |
Firstly, a CS host material is selected. This could be any of the range of discovered hosts, but for simplicity in this study is restricted to the ZnI2-tpt framework. Choices must then be made regarding host solvent, analyte solvent, analyte concentration, exchange duration and exchange temperature, all of which, from our experience, have an influence on successful exchange and the quality of the result achieved.
Each soaking experiment takes a minimum of 24 h, after which data must be collected, processed and modelled before it can be determined if the outcome was successful or improved upon the previous result. This time-consuming process must then be repeated continuously until the guest compound has been successfully characterized. Often it is possible to at least partially model guests within a few iterations if the analyte is compatible with the CS method, but how does one know if the best possible result has been achieved at any particular stage? This is difficult to assess due to the significant variation of guest-exchange quality between different molecules, often resulting in reliance on intuition rather than quantitative indicators. Assessment is also complicated by failures, which may be due to host crystal defects rather than the selected experimental conditions, though this may be combatted by running experiments in triplicate to minimize the influence of `random' failures.
Several publications have addressed the issue that no single optimum experimental condition for guest exchange exists for all analytes (Sakurai et al., 2017
; Wada et al., 2021
). Their conclusions are that this is due primarily to variation in chemical reactivities, as well as molecular shape and size. However, is it possible to identify wider trends that can inform iterative experiments to achieve the best exchange in the fewest number of attempts?
To explore this idea, a statistical design of experiments (DoE) study was undertaken to investigate the exchange of a single analyte with 20 unique experimental conditions run in triplicate. DoE methodologies are commonly used in industrial applications, where a high number of variables need to be probed under time and budget constraints (Fisher, 1935
; Yuangyai & Nembhard, 2010
). From a practical perspective, DoE studies plan an array of experiments which vary multiple parameters simultaneously for efficient exploration of the experimental `landscape'. This contrasts to traditional iterative experiments which vary one factor at a time (OFAAT) and can produce collections of data that are not well suited for assessing wider trends and correlated effects.
For CS research, this represents the largest statistical study published to date and the extensive collection of data provides a basis for analysis of the three main experimental influences of CS experiments. These factors are exchange temperature, analyte concentration and exchange duration, and have become apparent based on extensive prior experience. The influence of these factors on successful guest exchange has enabled analysis of additive effects, assessing whether the overall impact of the two factors can be described by summation. This was followed by analysis of the crystallographic space group and unit-cell variation as an indicator for guest-exchange quality. Finally, a novel analyte structure grading system was developed to quantitatively assess outcomes with a view to defining when the best possible result has been obtained.
The molecular grading system is integrated into the crystallographic refinement procedure and relates guest geometry to equivalent geometry in structures of `pure' analytes determined by conventional SCXRD. It is designed to be used in combination with accepted crystallographic model validation and quality assessment tools and provides an informative metric that can be used to assess improvements in iterative experimental attempts. The system represents an approach to grading CS structures derived from our standardized method and will require development to extend applicability to more diverse crystallographic structures. The grading system offers non-CS specialists a numerical value as an indicator of the quality, and hence reliability, of the derived molecular structure of the analyte.
2. Methodology
The analyte material selected for this study was 2,6-dimethoxy-2′-hydroxymethylbiphenyl and is shown in Fig. 2
. The molecular structure of this compound, as determined by the CS method, was first reported in a previous systematic study and is referred to in both studies as benzyl biaryl alcohol – 8,12 – methoxy (BBA-8,12-OMe) (Carroll et al., 2023
).
| Figure 2 Molecular structure of 2,6-dimethoxy-2′-hydroxymethylbiphenyl (BBA-8,12-OMe). |
This analyte was chosen because of its efficient uptake into framework pores. The encapsulation process results in a change in crystallographic space group from that of the as-prepared host and enables multiple guest molecules to be modelled inside the framework. Additionally, the SCXRD characterization of a `pure' BBA-8,12-OMe crystal structure supports this study by providing reliable bond distances and angles which act as a foundation for the development of the geometric structure grading system. Future iterations will not rely on conventional SCXRD structures and are addressed in Section 4
.
To trial the suitability of BBA-8,12-OMe for wider statistical analysis, a selection of scoping experiments were conducted to identify suitable design variables for the three main experimental factors: exchange temperature, analyte concentration and exchange duration. The factor levels chosen (shown in Table 1
) are based on a mixture of scoping experiments and published conditions.
Exchange temperature (°C) | Analyte concentration (mg ml−1) | Exchange duration (h) | 4 | 1 | 24 | 25 | 5 | 48 | 50 | 10 | 96 | | |
Crucially, the selected factor levels exhibit the necessary amount of variation for guest-exchange efficiency and molecular geometric accuracy of BBA-8,12-OMe, such that results are distinguishable. The influence of these factors on both the success and the quality of guest exchange has been highlighted in previous publications (Sakurai et al., 2017
). Note that host crystal size is believed to influence the observed results; this factor has not been accounted for in this work but is being investigated in detail in a separate study (see Section 4
). The response variables or measured outcomes explored in this study were: the ability to resolve a guest molecule, the crystallographic space group/unit cell adopted and a numerical grade related to the quality of the guest-molecule model.
There can be multiple interpretations of what constitutes an `optimal' condition depending on the researcher's aims. For this study, we have chosen to target conditions that produce consistent successful results across all replicates and enable modelling of multiple guests with the best average grade.
The combination of three levels for each experimental factor would result in 27 unique experimental conditions and 81 total experiments when repeated in triplicate. This multilevel factorial study was reduced in size using the Minitab software and the generation of a factorial design selected according to D-optimality (Minitab LLC, 2021). Three optimal designs were generated for comparison and the corresponding statistical values are tabulated in Section S1 of the supporting information. It was determined that a study with 20 unique experiments run in triplicate (60 total experiments) represented the best compromise between statistical insight for two-factor influences and feasibility with time/resources. Trials for each replicate were randomized to reduce the confounding of uncontrolled and controlled factors.
The full list of experimental conditions is tabulated in Section S1 and further discussion of experimental procedure can be found in Sections S2 and S3. Crystallographic tables for all structures of BBA-8,12-OMe are shown in Section S5.
Assignment of structural grades for guests relied on geometric accuracy compared with conventional SCXRD data. It was possible to obtain suitable crystals of BBA-8,12-OMe via the encapsulated nanodroplet crystallisation (ENaCt) method, an advanced crystallization technique for small organic molecules (Tyler et al., 2020
).
Guest molecules modelled within the CS framework often possess distortions of molecular geometries and significantly larger thermal ellipsoids than conventional SCXRD structures. To ensure adherence to the more reliably determined geometries, crystallographic restraints and constraints were applied to CS guest molecules. Restraints and constraints were applied consistently and in a progressive manner to all structures. The relevant target values for bond distances and angles are shown in Fig. 3
.
| Figure 3 Geometric values for BBA-8,12-OMe determined by conventional SCXRD (CCDC No. 2341226). |
The stepwise application of restraints and constraints was essential for application to a grading system. The full details of the grading system, including a breakdown of the values assigned to restraints/constraints and an illustrative example, can be found in Section S4. In summary, individual guest-exchange sites are scored from 0.00 to 16.00, with lower scores representing higher quality data and a closer resemblance to conventional SCXRD data. Scores are additive, summing values attributed to bond geometries, crystallographic restraints/constraints and thermal parameters. The structural grading system has been successfully implemented for similar CS biaryl structures and other small molecules, highlighting its scope for application to all CS results, and potentially beyond.
3. Results and discussion
3.1. Guest-exchange rates and reliability
With the results of all 60 experiments, the ability to model BBA-8,12-OMe guests within the framework could be assessed. As the first response variable explored in the study, this metric offers an assessment of reliability for CS experiments. The success rate of experiments with respect to individual factors are illustrated in Fig. 4
.
| Figure 4 Single factor success rates for BBA-8,12-OMe guest exchange. |
The first point of note is the relatively high number of failed guest exchanges: more than one third (35%) of experimental conditions resulted in data where no molecules of BBA-8,12-OMe could be resolved. Most of these failed experiments were associated with low exchange temperature (4°C) or middle exchange duration (48 h). It is notable that even for BBA-8,12-OMe, an analyte which has been identified as well suited to systematic study, there is still considerable inconsistency or variability in exchange into the CS host.
Investigation of trends for the three experimental factors highlights that exchange temperature appears to be the main effect, exhibiting a positive correlation between an increase in temperature and the ability to resolve guest molecules within the pore. This could be attributed to an increase in kinetic energy which drives more complete diffusion of BBA-8,12-OMe into the host framework. However, the relatively high P-value (0.1738) indicates that this might not be statistically significant, and it is therefore not possible to reject that this trend is a product of random error.
In comparison, analyte concentration and exchange duration exhibit a greater deviation away from linear positive correlations and have significantly higher accompanying P-values. Consequently, no statistically meaningful trends can be extrapolated from the influence of these single factors. To improve the insight into individual factors, more factor levels would be required.
The interplay of the three factors on successful exchange can be examined further with consideration of two factor influences, illustrated in Section S6. Most of these plots possess no clear correlation between successful exchange and relevant factors, this is further shown with regression statistics that cannot statistically validate apparent trends. These plots highlight the difficulty in assessing wider trends for CS data; experiments conducted under the same conditions can often have unreliable results and the resulting statistical metrics, such as P-values, are sensitive to this variability.
However, some insights are available for specific combinations of two-factor influences. For example, there is a strong positive correlation of temperature with low (1 mg ml−1) analyte concentration, this suggests again that increased temperature and kinetic energy can be beneficial for more complete diffusion of analyte material. Similarly, longer exchange durations displayed a positive correlation at a 25°C exchange temperature. This may suggest that systems with lower kinetic energy may rely more heavily on longer exchange durations for successful diffusion and settling within the pores. Both trends are supported by P-values < 0.05, which indicate that it is unlikely these are observed because of random error and therefore their corresponding null hypotheses may be rejected.
Analysis of two-factor influences also enables some specific identification of favourable and unfavourable conditions for exchange (see Table 2
).
Factor A | Factor B | Success rate (%) | 5 mg ml−1 | 96 h | 100.00 | 25°C | 96 h | 100.00 | 50°C | 24 h | 100.00 | 50°C | 96 h | 100.00 | 50°C | 1 mg ml−1 | 100.00 | | 4°C | 48 h | 0.00 | 4°C | 5 mg ml−1 | 0.00 | 4°C | 10 mg ml−1 | 33.33 | 1 mg ml−1 | 48 h | 33.33 | 5 mg ml−1 | 48 h | 33.33 | | |
3.2. Crystallographic space groups
Having understood the influence of experimental factors on successful guest exchange, the second response variable – categorization of crystallographic space group and unit cells – is introduced. There are three classes of result: C2/c ≃ 16000 Å3, P2/n ≃ 16000 Å3 and C2/c ≃ 48000 Å3. The unique forms can be analysed in combination with the design variables discussed in Section 3.1
and, furthermore, can be related to the efficiency of guest uptake or overall quality of guest exchange. To understand each of these crystallographic results, structural differences must be considered alongside their relationship to experimental variables.
Overlay of representative structures from each unique form indicates that relatively consistent locations and geometries were adopted by guests in the primary exchange site of all crystallographic forms. This was further corroborated by analysis of intermolecular interactions between the analyte molecule and the host framework, with full interaction tabulation presented in Section S9. An overlay of representative structures from each category is shown in Fig. 5
.
| Figure 5 Representative overlay of primary guest sites and host frameworks for the three crystallographic forms. C2/c (16k): green; P2/n: blue; C2/c (48k): red. |
Variation between some of the crystallographic forms is more apparent through consideration of the number of guests resolved within the pore and the relative occupancy of these exchange sites, as summarized in Table 3
.
| C2/c (16k) | P2/n | C2/c (48k) | No. of guest sites | 1 | 1–2 | 1–3 | Ordered solvent | No | Yes | Yes | Site A occupancy (%) | 18.6–29.5 | 45.6–84.2 | 45.5–85.8 | Site B occupancy (%) | – | 15.5–30.0 | 11.3–38.7 | Site C occupancy (%) | – | – | 21.9 | | |
C2/c (16k) possesses the greatest similarity to an unexchanged and solvent-filled ZnI2-tpt host. There is some expansion of the unit-cell volume (∼600 Å3), enabled by the breathable and interpenetrated nature of the host framework, but only one low-occupancy guest site is present.
In contrast, the P2/n and C2/c (48k) forms showcase more complete exchange through greater occupancy of the primary site and the potential to resolve a weaker secondary site. For C2/c (48k) there is also the potential for a unique tertiary site, closely related to the secondary site, but this is only observed once throughout the entire study.
To rationalize the differences between the P2/n and C2/c (48k) forms, a more detailed consideration of their respective secondary site locations and interactions is required. The full crystallographic analysis for these sites is presented in Section S7. In summary, the P2/n form possesses a secondary guest site which is located over a twofold symmetry axis and prioritizes interaction with the host framework. Conversely, the C2/c (48k) secondary site adopts a slightly different orientation which maximizes interaction with neighbouring guests and leads to adoption of the supercell form. Importantly, the location of the P2/n secondary guest necessitates additional crystallographic restraints and constraints, the consequences of which are explored further in Section 3.3
.
Once structural differences between the three crystallographic forms have been established, their relationships to experimental factors can be explored, as illustrated in Fig. 6
.
| Figure 6 Overall and single factor influences for crystallographic form adoption. |
Overall, P2/n is the most common result with over half (51.3%) of the successful BBA-8,12-OMe exchanges adopting this form. This is followed by C2/c (48k) with 35.9% and finally C2/c (16k) with 12.8%. Similar to the trend for single factors (Fig. 4
), the exchange temperature exhibits the most interesting influence. At higher temperature (50°C), P2/n is the overwhelmingly dominant form with C2/c (16k) only adopted 10.5% of the time and C2/c (48k) not present at all. There is then a major decrease in the P2/n form with the step to 25°C, this is primarily replaced with C2/c (48k) and this trend continues to 4°C where P2/n is no longer observed.
As previously discussed, P2/n and C2/c (48k) have comparable guest-exchange occupancies but differ in structural features of the secondary exchange sites. The correlation with temperature therefore suggests there is a kinetic barrier to adoption of the secondary site which interacts more reliably with the CS host and results in the P2/n form.
Although not the main effect for occurrence of crystallographic space groups, analyte concentration does have a direct relation to observation of the P2/n form. This follows the same trend as exchange temperature, with higher analyte concentration producing more P2/n structures. It may be inferred that a greater concentration gradient of the analyte surrounding the host crystal can also influence the diffusion mechanism of guest molecules into the CS host.
The classification of guest exchange into three unique forms presents another opportunity to assess the reliability of CS experiments: of the 20 unique experimental conditions, how many produced the same crystallographic result with the same number of guest molecules resolved?
Only two experiments achieved the same result for all three of the triplicate runs, these were 50°C|10 mg ml−1|24 h and 50°C|10 mg ml−1|96 h. An additional three experiments possessed the same crystallographic form but with variation in the number of guests resolved and these were 50°C|1 mg ml−1|96 h, 50°C|5 mg ml−1|96 h and 25°C|1 mg ml−1|96 h. This again highlights that higher temperature and longer duration exchanges have greater reliability for success and consistent results. On the other hand, it demonstrates the very varied behaviour of CS experiments when conducted on a larger scale.
3.3. Quantitative structural grading system
Although crystallographic space group classification enables identification of differences, it does not convey the variation in quality between results. A quantitative structural grading system was therefore devised to distinguish between CS structure quality. The primary aim of this method is to present a simple and comparable metric, such that quality of data can be understood without having to factor in the guest exchange, data collection and model refinement stages.
Though a full description of the structural grading system can be found in Section S4, comparison of grades for P2/n and C2/c (48k) secondary sites highlights a useful application of the system. As shown previously in Table 3
, these two crystallographic forms appear remarkably similar when considering efficiency of guest loading. However, the secondary exchange site for the P2/n form is located over a twofold symmetry axis. To model this site, considerably more restraints and constraints are required in comparison with C2/c (48k) and the exchange location also often results in the expansion or flattening of atomic displacement parameters.
These additional restraints and constraints are represented graphically in the supporting information, but it is difficult to quantify the difference in structure quality between sites in this form. In contrast, through application of the structural grading system, the quality of the relevant secondary site molecular structures (and in fact all guest exchanges) can be differentiated relatively easily as illustrated in Fig. 7
. Full tabulation of analyte grades is shown in Section S10.
| Figure 7 Box and whisker plot of analyte grades for the three crystallographic forms and their unique exchange sites. |
This clearly showcases that C2/c (48k) secondary site structures are better defined and have a closer resemblance to conventional SCXRD structures. The extent to which these grades reflect the physical nature of the exchange sites can also be considered. The intervention with restraints and constraints is required for a standardized and extremely useful asymmetric unit representation. However, the frequency at which P2/n and C2/c secondary sites occur suggests that P2/n exhibits the more reliable exchange.
For P2/n, secondary site structures are observed 80% of the time, in comparison with only 40% for C2/c (48k) structures. The high occurrence of P2/n secondary site structures and their more reliable contact with the host framework (discussed in Section S7) suggests this site is better positionally stabilized. To investigate this further, analysis of interaction energies with the relevant host/guest molecules would be required and this is the subject of ongoing studies.
The grades for P2/n and C2/c (48k) primary exchange site structures are considerably better than those in C2/c (16k), which has a closer similarity to their respective secondary exchange site structures. This reflects the guest-exchange occupancy previously shown in Table 3
and, while this is influenced by the inclusion of occupancy as a quality indicator, it also highlights that sites with more complete exchange tend to have more accurate geometric features.
To further explore the viability of the structural grading system, evaluation with respect to single experimental factors was undertaken. This results in good agreement with conclusions drawn from both success rate and crystallographic form plots as highlighted in Figs. 8
and 9
.
| Figure 8 Scatterplot of analyte-grade relationship to variable exchange temperature. |
| Figure 9 Box and whisker plot of analyte-grade relationship to variable exchange temperature with components separated into crystallographic space groups. |
These show that an increase in temperature results in worse secondary exchange site structure quality. This is primarily driven by the dominance of the P2/n form at higher temperature and the subsequent practical difficulty of modelling the guest over a twofold symmetry axis.
Further investigation of analyte grades with single and two-factor experimental influences highlights the mixed relationship between consistency of guest-exchange and guest-model quality. Although 50°C experiments have reliable guest exchange and exhibit the highest quality primary sites, 48 h experiments, which are rarely successful, achieve the best primary site grades of all three exchange durations explored in this study (Section S11).
The significant variation in quality of guest exchange for similar conditions and the challenge of reliability with the CS method is further emphasized by both the absence of trends from plots of two-factor influences with analyte grades and their lack of statistical significance (Section S12). These trends are severely influenced by the lack of guest exchange for 4°C and 48 h experiments (Table 2
), because they provide no comparable data on guest quality. In relation to temperature, this can be explained by the lack of kinetic energy for diffusion of guest molecules, whereas the relationship with exchange duration appears to be more complex and requires further investigation.
Analyte grades for BBA-8,12-OMe guests were also compared with traditional crystallographic metrics, including R1, wR2, I/σ etc. The aim of this investigation was to identify a statistical metric which may act as an indicator for higher quality guest exchange. The comparative plot for R1 is shown in Fig. 10
and corresponding graphs can be found in Section S13.
| Figure 10 Scatterplot of analyte-grade relationship to R1 (%). |
The scatterplot features a weak negative correlation between R1 and the quality of the secondary exchange site. This is further corroborated by a similar trend for Rint (Section S13) and highlights the importance of adopting this style of grading system that can empower researchers to report geometrically accurate structures which possess higher R values. This analysis complements the work of Spek (2018
), who first explored the relationship between structural validity and traditional crystallographic metrics for CS data. In agreement with Spek's analysis, many crystallographic metrics do not possess statistically significant trends with respect to analyte grades. This is primarily caused by the minor contribution of the guest molecule to the diffraction pattern, and the subsequent influence they have on refinement statistics can be negligible compared with the dominant host framework which contains heavier elements.
3.3.1. Application of optimal conditions
Although only limited insights could be made into guest quality trends, it was still possible to identify the optimal conditions for exchange of BBA-8,12-OMe into the CS host. This was 50°C|10 mg ml−1|96 h because of its consistent success across all replicates and the high-quality of multiple guest models. Contrastingly, one of the worst combinations of conditions for guest exchange was found to be 4°C|10 mg ml−1|96 h which had inconsistent success but did enable characterization of low-quality guest sites. This once again reiterates the influential role temperature has on this specific system.
Although previous research indicates that optimal exchange conditions can be highly dependent on the chosen guest molecule, as a validation of these findings, the `best' and `worst' conditions were applied to a structurally similar, small organic analyte. This enables the application of the quantitative structural grading system to assess for similar experimental trends in other guests, even if they are not fully optimized. Previous experiments conducted in our laboratory indicated variable soaking behaviour for 4-methylbenzophenone (Fig. 11
) and it was therefore chosen for the application of this approach.
| Figure 11 Molecular structure of 4-methylbenzophenone. |
Full crystallographic details of 4-methylbenzophenone structures, including application of crystallographic restraints/constraints and structural grading scores, can be found in Section S14.
4-methylbenzophenone displays similar experimental trends to BBA-8,12-OMe: higher temperature soaks exhibited more consistency for guest exchange while lower temperature experiments were unable to resolve any guests. Interestingly, the experiments conducted at 4°C did exhibit some clear signs of guest uptake even though no guests could be modelled, this is discussed in Section S15.
As observed with BBA-8,12-OMe, efficient uptake of 4-methylbenzophenone into the host framework resulted in a reduction of crystallographic symmetry (C2/c to P1). This feature has been identified for a number of highly compatible analytes, such as the anthelminthic drug α-santonin (Hoshino et al., 2016
). These changes, in comparison with traditional crystallographic metrics, offer some of the most reliable indications that guest exchange has occurred with high efficiency and, consequently, that guests can be modelled with geometric accuracy and fewer restraints/constraints.
In the case of 4-methylbenzophenone, two unit cells are observed for successful exchange: P1 ≃ 8000 Å3 and P1 ≃ 16000 Å3. The P1 (8k) form possesses two unique exchange sites with structures exhibiting an average grading score of 4.59, which represents a higher quality exchange than most experiments conducted for BBA-8,12-OMe. The P1 (16k) form possesses ten unique exchange sites with an average score of 4.71. This structure displayed greater variation of guest exchange quality, with the best-defined sites achieving scores of 1.50 and 1.69, while the weakest sites scored 10.00 and 10.13. Comparison of scores for future studies will depend largely on the aims of a study; however, it is expected that achieving the single highest-quality site may be most desirable. Further analysis of the crystallographic results can be found in Section S15.
Although these experimental conditions may well not be the `optimal' exchange parameters for 4-methylbenzophenone, they do highlight that experimental trends for structurally similar molecules can provide a useful starting point for investigation. These findings will therefore speed up the iterative experimental procedure and will be particularly useful for studies examining multiple types of CS host simultaneously.
4. Conclusions and future work
Application of statistical DoE principles to CS experiments has explored three responses, each highlighting the significant variability in the CS method and the importance of optimizing experimental conditions to achieve high-quality molecular structure characterization.
We have shown for BBA-8,12-OMe that exchange temperature is the main effect for successful exchange and ordering of guests within the CS host. These exchanges are observed in three different crystallographic forms which enabled preliminary categorization of exchange efficiency and geometric accuracy. Here it was shown that, while exchange temperature had the most evident influence, analyte concentration also impacted the crystallographic form adopted.
To further analyse these results, a novel grading system integrated into the crystallographic refinement procedure has been developed. This system provides a simple metric for representation of data quality to both specialist and non-specialist researchers who may utilize the CS method in their work. This represents a significant improvement from previous CS practices, where guest occupancy was used as an isolated, and often ineffective, quality indicator.
Complementary analysis was obtained for a structurally similar, small organic molecule and demonstrated that optimal conditions can be analyte specific, but still have useful applications for minimizing iterative experimentation on previously unexplored materials.
Further statistical studies which implement DoE principles are currently being undertaken to investigate the influence of host crystal size. This work has notable possible applications to three-dimensional electron diffraction, where nanocrystals have the potential to revolutionize the approach to CS experiments.
Future developments of the structural grading system will introduce scores for more restraints/constraints commonly available to researchers and apply more structural descriptors, such as analysis of local electron density maps for guest-exchange sites. Development of an automated script for calculating molecule grades will be undertaken following community feedback on relative scores and other features. Alongside this, future iterations will also implement database derived geometric libraries, such as the CCDC Mogul software, which will eliminate the use of conventional SCXRD data as reference material (Bruno et al., 2004
; Cottrell et al., 2012
). Wider adoption of the system and accumulation of data into a comprehensive library may allow the quantitative grading system to be applied more broadly when informing researchers, i.e. whether their data is suitable for accurate, detailed conformational analysis or provides reliable molecular connectivity only.
Supporting information
Crystal structure: contains datablocks global, BBA_8_12_OMe, 4_1_24a, 4_1_24b, 4_1_24c, 4_1_48a, 4_1_48b, 4_1_48c, 4_1_96a, 4_1_96b, 4_1_96c, 4_5_48a, 4_5_48b, 4_5_48c, 4_10_24a, 4_10_24b, 4_10_24c, 4_10_96a, 4_10_96b, 4_10_96c, 25_1_24a, 25_1_24b, 25_1_24c, 25_1_48a, 25_1_48b, 25_1_48c, 25_1_96a, 25_1_96b, 25_1_96c, 25_5_24a, 25_5_24b, 25_5_24c, 25_5_96a, 25_5_96b, 25_5_96c, 25_10_24a, 25_10_24b, 25_10_24c, 25_10_48a, 25_10_48b, 25_10_48c, 50_1_24a, 50_1_24b, 50_1_24c, 50_1_96a, 50_1_96b, 50_1_96c, 50_5_48a, 50_5_48b, 50_5_48c, 50_5_96a, 50_5_96b, 50_5_96c, 50_10_24a, 50_10_24b, 50_10_24c, 50_10_48a, 50_10_48b, 50_10_48c, 50_10_96a, 50_10_96b, 50_10_96c, 4_mbp_4_10_96a, 4_mbp_4_10_96b, 4_mbp_4_10_96c, 4_mbp_50_10_96a, 4_mbp_50_10_96b, 4_mbp_50_10_96c. DOI: https://doi.org/10.1107/S2052252524004871/lt5068sup1.cif
Supporting information file. DOI: https://doi.org/10.1107/S2052252524004871/lt5068_4_mbp_50_10_96b_sup2.cml
Supporting information file. DOI: https://doi.org/10.1107/S2052252524004871/lt5068_BBA_8_12_OMe_from_opsin_sup3.cml
Supporting information file. DOI: https://doi.org/10.1107/S2052252524004871/lt5068_BBA_8_12_OMe_sup4.cml
Supporting figures and tables. DOI: https://doi.org/10.1107/S2052252524004871/lt5068sup5.pdf
(2',6'dimethoxy-[1,1'-biphenyl]-2-yl)methanol (BBA_8_12_OMe)
top Crystal data top C15H16O3 | F(000) = 2080 |
Mr = 244.28 | Dx = 1.316 Mg m−3 |
Monoclinic, I2/a | Cu Kα radiation, λ = 1.54184 Å |
a = 23.913 (2) Å | Cell parameters from 1441 reflections |
b = 7.6350 (7) Å | θ = 3.2–63.7° |
c = 27.048 (2) Å | µ = 0.74 mm−1 |
β = 93.244 (7)° | T = 100 K |
V = 4930.4 (8) Å3 | Needle, colourless |
Z = 16 | 0.13 × 0.02 × 0.02 mm |
Data collection top Rigaku 007HF diffractometer equipped with Arc)Sec VHF Varimax confocal mirrors and a UG2 goniometer and HyPix Arc-100 detector | 7946 measured reflections |
Radiation source: Rotating anode, Rigaku 007 HF | 7946 independent reflections |
Arc)Sec VHF Varimax focusing mirrors monochromator | 4183 reflections with I > 2σ(I) |
Detector resolution: 10 pixels mm-1 | θmax = 69.7°, θmin = 3.3° |
profile data from ω–scans | h = −28→28 |
Absorption correction: analytical CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. | k = −9→7 |
Tmin = 0.949, Tmax = 0.987 | l = −32→32 |
Refinement top Refinement on F2 | Primary atom site location: iterative |
Least-squares matrix: full | Hydrogen site location: mixed |
R[F2 > 2σ(F2)] = 0.080 | H atoms treated by a mixture of independent and constrained refinement |
wR(F2) = 0.246 | w = 1/[σ2(Fo2) + (0.1039P)2 + 7.8365P] where P = (Fo2 + 2Fc2)/3 |
S = 1.06 | (Δ/σ)max = 0.001 |
7946 reflections | Δρmax = 0.30 e Å−3 |
448 parameters | Δρmin = −0.31 e Å−3 |
0 restraints | |
Special details top Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. |
Refinement. Refined as a 2-component twin. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
O3B | 0.33085 (16) | 0.6817 (5) | 0.33454 (13) | 0.0427 (10) | |
O2A | 0.40803 (16) | 0.2791 (5) | 0.07534 (13) | 0.0427 (10) | |
O3A | 0.26497 (16) | 0.3239 (5) | 0.18543 (13) | 0.0420 (10) | |
O2B | 0.42776 (16) | 0.7141 (5) | 0.48846 (13) | 0.0460 (11) | |
O1A | 0.45208 (17) | 0.3341 (6) | 0.24675 (14) | 0.0496 (11) | |
H1AA | 0.458067 | 0.424433 | 0.263959 | 0.074* | |
O1B | 0.46910 (17) | 0.6339 (6) | 0.29712 (14) | 0.0492 (11) | |
H1BA | 0.496094 | 0.682441 | 0.284002 | 0.074* | |
C4A | 0.3570 (2) | 0.1439 (8) | 0.15670 (19) | 0.0363 (13) | |
C4B | 0.4095 (2) | 0.8502 (8) | 0.39547 (18) | 0.0354 (13) | |
C12B | 0.3353 (2) | 0.6174 (7) | 0.38208 (19) | 0.0358 (13) | |
C2A | 0.3675 (2) | −0.1722 (9) | 0.1607 (2) | 0.0444 (15) | |
C12A | 0.2859 (2) | 0.3838 (7) | 0.14239 (19) | 0.0361 (13) | |
C1B | 0.4680 (3) | 1.1440 (9) | 0.3654 (2) | 0.0410 (14) | |
C5B | 0.4558 (2) | 0.8298 (8) | 0.36675 (18) | 0.0382 (14) | |
C6B | 0.4850 (3) | 0.9804 (8) | 0.3524 (2) | 0.0400 (14) | |
C3A | 0.3493 (2) | −0.0226 (8) | 0.1357 (2) | 0.0400 (14) | |
C3B | 0.3934 (3) | 1.0192 (8) | 0.4085 (2) | 0.0393 (14) | |
C11A | 0.2608 (3) | 0.5169 (8) | 0.1135 (2) | 0.0404 (14) | |
C1A | 0.3928 (3) | −0.1567 (9) | 0.2077 (2) | 0.0439 (15) | |
C8A | 0.3590 (2) | 0.3603 (8) | 0.08583 (19) | 0.0378 (13) | |
C8B | 0.3848 (2) | 0.6339 (8) | 0.46092 (19) | 0.0376 (13) | |
C7A | 0.3343 (2) | 0.2996 (7) | 0.12847 (19) | 0.0383 (14) | |
C11B | 0.3017 (3) | 0.4832 (8) | 0.3990 (2) | 0.0413 (14) | |
C2B | 0.4220 (3) | 1.1665 (9) | 0.3932 (2) | 0.0421 (14) | |
C7B | 0.3766 (2) | 0.6980 (7) | 0.4130 (2) | 0.0369 (13) | |
C9B | 0.3518 (3) | 0.5010 (8) | 0.4790 (2) | 0.0441 (15) | |
C13A | 0.3955 (3) | 0.3324 (9) | 0.2282 (3) | 0.0465 (16) | |
C10B | 0.3106 (3) | 0.4282 (8) | 0.4476 (2) | 0.0425 (15) | |
C15B | 0.2902 (3) | 0.6046 (9) | 0.3007 (2) | 0.0428 (15) | |
C5A | 0.3837 (2) | 0.1582 (8) | 0.2037 (2) | 0.0403 (14) | |
C6A | 0.4012 (3) | 0.0037 (9) | 0.2289 (2) | 0.0438 (15) | |
C13B | 0.4755 (3) | 0.6536 (9) | 0.3500 (2) | 0.0426 (14) | |
C9A | 0.3347 (3) | 0.4932 (8) | 0.0565 (2) | 0.0426 (15) | |
C14A | 0.4402 (3) | 0.3541 (10) | 0.0374 (2) | 0.0460 (16) | |
C10A | 0.2857 (3) | 0.5692 (8) | 0.0710 (2) | 0.0449 (15) | |
C15A | 0.2149 (3) | 0.4018 (9) | 0.2012 (2) | 0.0444 (15) | |
C14B | 0.4435 (3) | 0.6412 (11) | 0.5361 (2) | 0.0522 (18) | |
H1B | 0.4879 (19) | 1.229 (7) | 0.3516 (16) | 0.019 (13)* | |
H13C | 0.451 (2) | 0.562 (9) | 0.363 (2) | 0.050 (18)* | |
H14A | 0.448 (2) | 0.462 (8) | 0.0435 (19) | 0.033 (16)* | |
H1A | 0.404 (2) | −0.262 (9) | 0.225 (2) | 0.051 (18)* | |
H14B | 0.421 (2) | 0.333 (7) | 0.003 (2) | 0.034 (14)* | |
H2B | 0.409 (2) | 1.294 (8) | 0.4028 (19) | 0.048 (17)* | |
H11B | 0.272 (2) | 0.428 (8) | 0.374 (2) | 0.048 (17)* | |
H6A | 0.421 (2) | 0.018 (7) | 0.2625 (19) | 0.037 (15)* | |
H15A | 0.208 (2) | 0.349 (8) | 0.234 (2) | 0.038 (15)* | |
H3B | 0.362 (3) | 1.033 (9) | 0.429 (2) | 0.055 (19)* | |
H10A | 0.2680 (19) | 0.664 (7) | 0.0490 (17) | 0.026 (13)* | |
H14C | 0.476 (3) | 0.281 (9) | 0.037 (2) | 0.060 (19)* | |
H6B | 0.518 (2) | 0.965 (6) | 0.3312 (16) | 0.023 (13)* | |
H14D | 0.411 (2) | 0.665 (8) | 0.560 (2) | 0.047 (16)* | |
H15D | 0.299 (2) | 0.476 (9) | 0.2998 (19) | 0.043 (16)* | |
H14E | 0.476 (2) | 0.709 (8) | 0.547 (2) | 0.048 (17)* | |
H13D | 0.515 (2) | 0.635 (7) | 0.3627 (18) | 0.036 (14)* | |
H15E | 0.252 (2) | 0.627 (7) | 0.3128 (18) | 0.035 (15)* | |
H10B | 0.285 (2) | 0.348 (8) | 0.4632 (19) | 0.038 (15)* | |
H13A | 0.389 (3) | 0.425 (10) | 0.205 (3) | 0.08 (2)* | |
H2A | 0.363 (2) | −0.287 (8) | 0.143 (2) | 0.046 (16)* | |
H15B | 0.182 (2) | 0.379 (7) | 0.176 (2) | 0.042 (16)* | |
H3A | 0.327 (2) | −0.027 (7) | 0.101 (2) | 0.042 (15)* | |
H14F | 0.451 (3) | 0.523 (11) | 0.534 (3) | 0.07 (3)* | |
H13B | 0.372 (3) | 0.363 (9) | 0.257 (2) | 0.07 (2)* | |
H9B | 0.355 (2) | 0.464 (8) | 0.511 (2) | 0.053 (18)* | |
H15C | 0.218 (2) | 0.538 (9) | 0.2067 (19) | 0.043 (16)* | |
H11A | 0.227 (2) | 0.568 (8) | 0.125 (2) | 0.046 (17)* | |
H15F | 0.298 (2) | 0.651 (9) | 0.268 (2) | 0.057 (18)* | |
H9A | 0.354 (3) | 0.530 (9) | 0.025 (2) | 0.065 (19)* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
O3B | 0.054 (2) | 0.036 (3) | 0.037 (2) | −0.0052 (19) | −0.0096 (17) | −0.0012 (18) |
O2A | 0.054 (2) | 0.034 (3) | 0.040 (2) | 0.001 (2) | 0.0043 (18) | 0.0020 (18) |
O3A | 0.050 (2) | 0.035 (3) | 0.041 (2) | 0.002 (2) | 0.0056 (17) | 0.0023 (18) |
O2B | 0.061 (3) | 0.038 (3) | 0.038 (2) | −0.006 (2) | −0.0075 (19) | 0.0040 (18) |
O1A | 0.060 (3) | 0.040 (3) | 0.047 (2) | −0.004 (2) | −0.0092 (19) | −0.010 (2) |
O1B | 0.067 (3) | 0.034 (3) | 0.046 (2) | −0.004 (2) | −0.0007 (19) | −0.0094 (19) |
C4A | 0.040 (3) | 0.029 (3) | 0.039 (3) | −0.001 (3) | 0.002 (2) | 0.004 (3) |
C4B | 0.047 (3) | 0.027 (3) | 0.031 (3) | −0.005 (3) | −0.007 (2) | 0.001 (2) |
C12B | 0.046 (3) | 0.024 (3) | 0.037 (3) | 0.004 (3) | 0.002 (2) | 0.002 (2) |
C2A | 0.050 (4) | 0.034 (4) | 0.049 (3) | 0.004 (3) | −0.001 (3) | 0.000 (3) |
C12A | 0.049 (3) | 0.024 (3) | 0.035 (3) | −0.003 (3) | −0.002 (2) | 0.000 (2) |
C1B | 0.051 (4) | 0.036 (4) | 0.036 (3) | −0.005 (3) | −0.001 (3) | 0.003 (3) |
C5B | 0.053 (3) | 0.026 (3) | 0.034 (3) | 0.001 (3) | −0.007 (3) | 0.000 (2) |
C6B | 0.053 (4) | 0.028 (4) | 0.039 (3) | −0.003 (3) | 0.005 (3) | −0.001 (3) |
C3A | 0.050 (3) | 0.030 (4) | 0.039 (3) | −0.002 (3) | 0.001 (3) | 0.000 (3) |
C3B | 0.048 (3) | 0.031 (4) | 0.037 (3) | 0.002 (3) | −0.006 (3) | −0.002 (3) |
C11A | 0.050 (4) | 0.026 (4) | 0.044 (3) | 0.000 (3) | −0.002 (3) | −0.002 (3) |
C1A | 0.054 (4) | 0.028 (4) | 0.049 (3) | 0.004 (3) | −0.002 (3) | 0.007 (3) |
C8A | 0.047 (3) | 0.030 (4) | 0.036 (3) | 0.003 (3) | −0.002 (2) | −0.002 (3) |
C8B | 0.048 (3) | 0.029 (4) | 0.035 (3) | −0.003 (3) | −0.002 (2) | 0.001 (3) |
C7A | 0.053 (3) | 0.026 (4) | 0.035 (3) | −0.007 (3) | −0.006 (2) | 0.000 (2) |
C11B | 0.051 (4) | 0.026 (3) | 0.046 (3) | 0.001 (3) | 0.000 (3) | −0.003 (3) |
C2B | 0.052 (4) | 0.034 (4) | 0.039 (3) | −0.003 (3) | −0.008 (3) | 0.002 (3) |
C7B | 0.041 (3) | 0.027 (3) | 0.043 (3) | 0.005 (3) | 0.004 (2) | −0.001 (3) |
C9B | 0.058 (4) | 0.035 (4) | 0.039 (3) | −0.001 (3) | 0.007 (3) | 0.003 (3) |
C13A | 0.056 (4) | 0.034 (4) | 0.048 (4) | −0.001 (3) | −0.009 (3) | −0.008 (3) |
C10B | 0.056 (4) | 0.027 (4) | 0.044 (3) | 0.000 (3) | 0.004 (3) | 0.002 (3) |
C15B | 0.053 (4) | 0.034 (4) | 0.041 (3) | −0.005 (3) | −0.002 (3) | −0.002 (3) |
C5A | 0.043 (3) | 0.032 (4) | 0.045 (3) | 0.000 (3) | 0.002 (3) | −0.003 (3) |
C6A | 0.052 (4) | 0.036 (4) | 0.042 (3) | 0.000 (3) | −0.004 (3) | 0.006 (3) |
C13B | 0.054 (4) | 0.032 (4) | 0.042 (3) | 0.001 (3) | 0.003 (3) | −0.001 (3) |
C9A | 0.054 (4) | 0.039 (4) | 0.034 (3) | −0.003 (3) | 0.000 (3) | −0.004 (3) |
C14A | 0.059 (4) | 0.036 (4) | 0.044 (4) | −0.002 (4) | 0.008 (3) | 0.003 (3) |
C10A | 0.062 (4) | 0.030 (4) | 0.041 (3) | 0.001 (3) | −0.011 (3) | 0.003 (3) |
C15A | 0.053 (4) | 0.036 (4) | 0.044 (4) | 0.004 (3) | 0.005 (3) | 0.001 (3) |
C14B | 0.073 (5) | 0.044 (5) | 0.037 (3) | −0.012 (4) | −0.013 (3) | 0.009 (3) |
Geometric parameters (Å, º) top O3B—C12B | 1.375 (6) | C11A—H11A | 0.96 (6) |
O3B—C15B | 1.424 (7) | C1A—C6A | 1.363 (9) |
O2A—C8A | 1.371 (6) | C1A—H1A | 0.96 (6) |
O2A—C14A | 1.436 (7) | C8A—C7A | 1.404 (7) |
O3A—C12A | 1.371 (6) | C8A—C9A | 1.393 (8) |
O3A—C15A | 1.424 (7) | C8B—C7B | 1.389 (7) |
O2B—C8B | 1.378 (6) | C8B—C9B | 1.391 (8) |
O2B—C14B | 1.433 (7) | C11B—C10B | 1.383 (8) |
O1A—H1AA | 0.8400 | C11B—H11B | 1.04 (6) |
O1A—C13A | 1.417 (7) | C2B—H2B | 1.06 (6) |
O1B—H1BA | 0.8400 | C9B—C10B | 1.382 (8) |
O1B—C13B | 1.437 (7) | C9B—H9B | 0.92 (6) |
C4A—C3A | 1.401 (8) | C13A—C5A | 1.505 (8) |
C4A—C7A | 1.498 (8) | C13A—H13A | 0.95 (8) |
C4A—C5A | 1.394 (7) | C13A—H13B | 1.03 (7) |
C4B—C5B | 1.397 (8) | C10B—H10B | 0.97 (6) |
C4B—C3B | 1.397 (8) | C15B—H15D | 1.01 (6) |
C4B—C7B | 1.494 (8) | C15B—H15E | 1.00 (5) |
C12B—C11B | 1.395 (8) | C15B—H15F | 0.97 (6) |
C12B—C7B | 1.401 (7) | C5A—C6A | 1.415 (8) |
C2A—C3A | 1.386 (8) | C6A—H6A | 1.00 (5) |
C2A—C1A | 1.379 (8) | C13B—H13C | 0.98 (6) |
C2A—H2A | 1.00 (6) | C13B—H13D | 1.00 (5) |
C12A—C11A | 1.396 (8) | C9A—C10A | 1.383 (8) |
C12A—C7A | 1.394 (8) | C9A—H9A | 1.02 (6) |
C1B—C6B | 1.366 (8) | C14A—H14A | 0.86 (6) |
C1B—C2B | 1.376 (8) | C14A—H14B | 1.02 (5) |
C1B—H1B | 0.90 (5) | C14A—H14C | 1.03 (7) |
C5B—C6B | 1.411 (8) | C10A—H10A | 1.02 (5) |
C5B—C13B | 1.504 (8) | C15A—H15A | 0.99 (5) |
C6B—H6B | 1.02 (5) | C15A—H15B | 1.01 (6) |
C3A—H3A | 1.05 (5) | C15A—H15C | 1.05 (6) |
C3B—C2B | 1.392 (8) | C14B—H14D | 1.06 (6) |
C3B—H3B | 0.97 (6) | C14B—H14E | 0.97 (6) |
C11A—C10A | 1.383 (8) | C14B—H14F | 0.92 (8) |
| | | |
C12B—O3B—C15B | 117.9 (5) | C12B—C7B—C4B | 121.2 (5) |
C8A—O2A—C14A | 117.8 (5) | C8B—C7B—C4B | 121.4 (5) |
C12A—O3A—C15A | 117.8 (5) | C8B—C7B—C12B | 117.3 (5) |
C8B—O2B—C14B | 117.6 (5) | C8B—C9B—H9B | 122 (4) |
C13A—O1A—H1AA | 109.5 | C10B—C9B—C8B | 118.4 (6) |
C13B—O1B—H1BA | 109.5 | C10B—C9B—H9B | 119 (4) |
C3A—C4A—C7A | 118.5 (5) | O1A—C13A—C5A | 108.4 (5) |
C5A—C4A—C3A | 119.0 (5) | O1A—C13A—H13A | 110 (4) |
C5A—C4A—C7A | 122.5 (5) | O1A—C13A—H13B | 107 (4) |
C5B—C4B—C7B | 122.5 (5) | C5A—C13A—H13A | 111 (5) |
C3B—C4B—C5B | 118.7 (5) | C5A—C13A—H13B | 116 (4) |
C3B—C4B—C7B | 118.8 (5) | H13A—C13A—H13B | 105 (6) |
O3B—C12B—C11B | 123.7 (5) | C11B—C10B—H10B | 123 (3) |
O3B—C12B—C7B | 114.5 (5) | C9B—C10B—C11B | 121.9 (6) |
C11B—C12B—C7B | 121.8 (5) | C9B—C10B—H10B | 115 (3) |
C3A—C2A—H2A | 117 (3) | O3B—C15B—H15D | 106 (3) |
C1A—C2A—C3A | 119.2 (6) | O3B—C15B—H15E | 109 (3) |
C1A—C2A—H2A | 123 (3) | O3B—C15B—H15F | 106 (4) |
O3A—C12A—C11A | 123.6 (5) | H15D—C15B—H15E | 112 (5) |
O3A—C12A—C7A | 115.0 (5) | H15D—C15B—H15F | 106 (5) |
C7A—C12A—C11A | 121.4 (5) | H15E—C15B—H15F | 117 (5) |
C6B—C1B—C2B | 120.9 (6) | C4A—C5A—C13A | 122.4 (5) |
C6B—C1B—H1B | 112 (3) | C4A—C5A—C6A | 118.8 (5) |
C2B—C1B—H1B | 126 (3) | C6A—C5A—C13A | 118.8 (5) |
C4B—C5B—C6B | 118.8 (5) | C1A—C6A—C5A | 120.8 (6) |
C4B—C5B—C13B | 122.6 (5) | C1A—C6A—H6A | 122 (3) |
C6B—C5B—C13B | 118.6 (5) | C5A—C6A—H6A | 117 (3) |
C1B—C6B—C5B | 121.1 (6) | O1B—C13B—C5B | 112.1 (5) |
C1B—C6B—H6B | 121 (3) | O1B—C13B—H13C | 105 (3) |
C5B—C6B—H6B | 118 (3) | O1B—C13B—H13D | 112 (3) |
C4A—C3A—H3A | 116 (3) | C5B—C13B—H13C | 109 (4) |
C2A—C3A—C4A | 121.3 (5) | C5B—C13B—H13D | 109 (3) |
C2A—C3A—H3A | 123 (3) | H13C—C13B—H13D | 110 (5) |
C4B—C3B—H3B | 119 (4) | C8A—C9A—H9A | 119 (4) |
C2B—C3B—C4B | 121.6 (6) | C10A—C9A—C8A | 118.5 (5) |
C2B—C3B—H3B | 120 (4) | C10A—C9A—H9A | 123 (4) |
C12A—C11A—H11A | 116 (3) | O2A—C14A—H14A | 112 (4) |
C10A—C11A—C12A | 119.0 (6) | O2A—C14A—H14B | 111 (3) |
C10A—C11A—H11A | 125 (3) | O2A—C14A—H14C | 106 (3) |
C2A—C1A—H1A | 118 (4) | H14A—C14A—H14B | 114 (5) |
C6A—C1A—C2A | 120.8 (6) | H14A—C14A—H14C | 110 (5) |
C6A—C1A—H1A | 121 (4) | H14B—C14A—H14C | 104 (4) |
O2A—C8A—C7A | 115.2 (5) | C11A—C10A—H10A | 120 (3) |
O2A—C8A—C9A | 123.0 (5) | C9A—C10A—C11A | 121.6 (6) |
C9A—C8A—C7A | 121.8 (5) | C9A—C10A—H10A | 118 (3) |
O2B—C8B—C7B | 114.1 (5) | O3A—C15A—H15A | 106 (3) |
O2B—C8B—C9B | 123.6 (5) | O3A—C15A—H15B | 111 (3) |
C7B—C8B—C9B | 122.2 (5) | O3A—C15A—H15C | 114 (3) |
C12A—C7A—C4A | 120.8 (5) | H15A—C15A—H15B | 112 (4) |
C12A—C7A—C8A | 117.6 (5) | H15A—C15A—H15C | 107 (4) |
C8A—C7A—C4A | 121.5 (5) | H15B—C15A—H15C | 108 (4) |
C12B—C11B—H11B | 118 (3) | O2B—C14B—H14D | 109 (3) |
C10B—C11B—C12B | 118.3 (6) | O2B—C14B—H14E | 104 (3) |
C10B—C11B—H11B | 124 (3) | O2B—C14B—H14F | 112 (4) |
C1B—C2B—C3B | 118.9 (6) | H14D—C14B—H14E | 108 (5) |
C1B—C2B—H2B | 120 (3) | H14D—C14B—H14F | 110 (6) |
C3B—C2B—H2B | 121 (3) | H14E—C14B—H14F | 114 (6) |
| | | |
O3B—C12B—C11B—C10B | 179.2 (5) | C11A—C12A—C7A—C4A | −173.1 (5) |
O3B—C12B—C7B—C4B | 4.4 (7) | C11A—C12A—C7A—C8A | 3.8 (8) |
O3B—C12B—C7B—C8B | −177.4 (5) | C1A—C2A—C3A—C4A | 1.3 (9) |
O2A—C8A—C7A—C4A | −6.5 (8) | C8A—C9A—C10A—C11A | 0.2 (9) |
O2A—C8A—C7A—C12A | 176.7 (5) | C8B—C9B—C10B—C11B | 0.5 (9) |
O2A—C8A—C9A—C10A | −178.6 (5) | C7A—C4A—C3A—C2A | −177.6 (5) |
O3A—C12A—C11A—C10A | 179.2 (5) | C7A—C4A—C5A—C13A | −4.6 (8) |
O3A—C12A—C7A—C4A | 5.8 (7) | C7A—C4A—C5A—C6A | 176.5 (5) |
O3A—C12A—C7A—C8A | −177.3 (5) | C7A—C12A—C11A—C10A | −2.0 (9) |
O2B—C8B—C7B—C4B | −4.6 (8) | C7A—C8A—C9A—C10A | 1.7 (9) |
O2B—C8B—C7B—C12B | 177.3 (5) | C11B—C12B—C7B—C4B | −175.5 (5) |
O2B—C8B—C9B—C10B | −178.8 (5) | C11B—C12B—C7B—C8B | 2.6 (8) |
O1A—C13A—C5A—C4A | −131.7 (6) | C2B—C1B—C6B—C5B | 0.4 (8) |
O1A—C13A—C5A—C6A | 47.1 (7) | C7B—C4B—C5B—C6B | −179.0 (5) |
C4A—C5A—C6A—C1A | 0.7 (9) | C7B—C4B—C5B—C13B | 1.7 (8) |
C4B—C5B—C6B—C1B | −1.2 (8) | C7B—C4B—C3B—C2B | −179.7 (5) |
C4B—C5B—C13B—O1B | 114.1 (6) | C7B—C12B—C11B—C10B | −0.8 (9) |
C4B—C3B—C2B—C1B | −1.4 (8) | C7B—C8B—C9B—C10B | 1.5 (9) |
C12B—C11B—C10B—C9B | −0.8 (9) | C9B—C8B—C7B—C4B | 175.1 (5) |
C2A—C1A—C6A—C5A | 0.7 (9) | C9B—C8B—C7B—C12B | −3.0 (8) |
C12A—C11A—C10A—C9A | −0.1 (9) | C13A—C5A—C6A—C1A | −178.2 (6) |
C5B—C4B—C3B—C2B | 0.6 (8) | C15B—O3B—C12B—C11B | −1.0 (8) |
C5B—C4B—C7B—C12B | −81.8 (7) | C15B—O3B—C12B—C7B | 179.1 (5) |
C5B—C4B—C7B—C8B | 100.1 (6) | C5A—C4A—C3A—C2A | 0.1 (8) |
C6B—C1B—C2B—C3B | 0.9 (8) | C5A—C4A—C7A—C12A | −72.9 (7) |
C6B—C5B—C13B—O1B | −65.2 (7) | C5A—C4A—C7A—C8A | 110.4 (6) |
C3A—C4A—C7A—C12A | 104.7 (6) | C13B—C5B—C6B—C1B | 178.2 (5) |
C3A—C4A—C7A—C8A | −72.0 (7) | C9A—C8A—C7A—C4A | 173.2 (5) |
C3A—C4A—C5A—C13A | 177.8 (5) | C9A—C8A—C7A—C12A | −3.6 (8) |
C3A—C4A—C5A—C6A | −1.0 (8) | C14A—O2A—C8A—C7A | −169.8 (5) |
C3A—C2A—C1A—C6A | −1.7 (9) | C14A—O2A—C8A—C9A | 10.5 (8) |
C3B—C4B—C5B—C6B | 0.7 (7) | C15A—O3A—C12A—C11A | 0.2 (8) |
C3B—C4B—C5B—C13B | −178.7 (5) | C15A—O3A—C12A—C7A | −178.6 (5) |
C3B—C4B—C7B—C12B | 98.5 (6) | C14B—O2B—C8B—C7B | −172.3 (6) |
C3B—C4B—C7B—C8B | −79.6 (7) | C14B—O2B—C8B—C9B | 8.0 (9) |
(2',6'-dimethoxy-[1,1'-biphenyl]-2-yl)methanol (absorbed in crystalline sponge) (4_1_24a)
top Crystal data top C115.572H79.804I18N36O1.514Zn9 | F(000) = 18091 |
Mr = 4869.59 | Dx = 1.339 Mg m−3 |
Monoclinic, C2/c | Cu Kα radiation, λ = 1.54184 Å |
a = 78.549 (10) Å | Cell parameters from 5081 reflections |
b = 14.9682 (8) Å | θ = 2.3–70.1° |
c = 41.688 (3) Å | µ = 19.31 mm−1 |
β = 99.709 (11)° | T = 100 K |
V = 48312 (8) Å3 | Block, light yellow |
Z = 8 | 0.26 × 0.23 × 0.11 mm |
Data collection top Rigaku 007HF equipped with Varimax confocal mirrors and a UG2 goniometer and HyPix 6000HE detector diffractometer | 43775 independent reflections |
Radiation source: Rotating anode, Rigaku 007 HF | 29042 reflections with I > 2σ(I) |
Varimax focusing mirrors monochromator | Rint = 0.093 |
Detector resolution: 10 pixels mm-1 | θmax = 68.3°, θmin = 2.3° |
profile data from ω–scans | h = −93→94 |
Absorption correction: analytical CrysAlisPro 1.171.41.89a (Rigaku Oxford Diffraction, 2020) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. | k = −17→14 |
Tmin = 0.043, Tmax = 0.274 | l = −50→41 |
146635 measured reflections | |
Refinement top Refinement on F2 | Primary atom site location: dual |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.174 | H-atom parameters constrained |
wR(F2) = 0.500 | w = 1/[σ2(Fo2) + (0.2254P)2 + 2478.5P] where P = (Fo2 + 2Fc2)/3 |
S = 1.03 | (Δ/σ)max = 0.004 |
43775 reflections | Δρmax = 1.57 e Å−3 |
1877 parameters | Δρmin = −1.11 e Å−3 |
958 restraints | |
Special details top Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. |
Refinement. All non-hydrogen atoms for framework and guest molecules were resolved from the electron difference map (EDM). During initial structure refinement, the isotropic Uij values of the guest atoms were fixed at 0.08 and the linked occupancy allowed to refine freely. The molecular occupancy for each guest molecule was then fixed for all subsequent refinements. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
I303 | 0.41422 (7) | −0.4965 (3) | 0.74128 (15) | 0.075 (2) | 0.51 (2) |
I416 | 0.04800 (10) | 1.3832 (8) | 0.2129 (3) | 0.059 (2) | 0.2148 |
I415 | 0.0961 (3) | 1.4854 (10) | 0.2643 (5) | 0.1178 (15) | 0.2148 |
I306 | 0.37874 (9) | −0.3998 (5) | 0.40042 (17) | 0.0909 (17) | 0.533 (16) |
I304 | 0.36529 (7) | −0.3442 (6) | 0.74383 (19) | 0.087 (2) | 0.51 (2) |
I309 | 0.24669 (7) | 0.01909 (15) | 0.39631 (7) | 0.1218 (14) | 0.845 (8) |
I413 | 0.22626 (16) | 0.9679 (9) | 0.2747 (3) | 0.120 (4)* | 0.184 (6) |
I317 | 0.0798 (2) | 0.5110 (4) | 0.05472 (18) | 0.255 (9) | 0.4481 |
I305 | 0.43317 (10) | −0.5021 (3) | 0.43220 (16) | 0.1004 (19) | 0.533 (16) |
I310 | 0.19792 (4) | 0.1670 (3) | 0.40513 (8) | 0.1245 (13) | 0.845 (8) |
I414 | 0.22948 (16) | 0.9406 (10) | 0.1694 (4) | 0.123 (5)* | 0.184 (6) |
I312 | 0.21794 (6) | 0.1062 (2) | 0.05810 (6) | 0.1279 (13) | 0.824 (6) |
I318 | 0.03270 (14) | 0.6663 (10) | 0.06752 (18) | 0.220 (8) | 0.4481 |
I302 | 0.55939 (4) | −0.03782 (14) | 0.84116 (8) | 0.1060 (10) | 0.727 (5) |
I301 | 0.55920 (4) | −0.03355 (15) | 0.94603 (7) | 0.1055 (11) | 0.727 (5) |
I311 | 0.27216 (7) | 0.02023 (19) | 0.10059 (9) | 0.1487 (17) | 0.824 (6) |
Zn48 | 0.0768 (3) | 1.3533 (18) | 0.2457 (8) | 0.0932 (13) | 0.2148 |
Zn32 | 0.39682 (10) | −0.3534 (5) | 0.7381 (2) | 0.066 (3) | 0.51 (2) |
Zn39 | 0.06350 (17) | 0.6566 (7) | 0.0574 (2) | 0.148 (7) | 0.4481 |
Zn33 | 0.40938 (14) | −0.3841 (8) | 0.4261 (3) | 0.0874 (19) | 0.533 (16) |
Zn35 | 0.22895 (7) | 0.1606 (3) | 0.39549 (10) | 0.0926 (13) | 0.845 (8) |
Zn36 | 0.24827 (9) | 0.1333 (3) | 0.08643 (11) | 0.0995 (17) | 0.824 (6) |
Zn47 | 0.2171 (2) | 0.8963 (10) | 0.2200 (4) | 0.097 (7)* | 0.184 (6) |
Zn31 | 0.54762 (6) | −0.0951 (2) | 0.89016 (13) | 0.0815 (13) | 0.727 (5) |
N327 | 0.1307 (3) | 1.0259 (10) | 0.1914 (3) | 0.067 (4) | |
N303 | 0.4602 (3) | 0.0348 (11) | 0.8711 (4) | 0.086 (6) | |
N334 | 0.0583 (3) | 0.9425 (9) | −0.1337 (3) | 0.073 (5) | |
N322 | 0.2278 (3) | 0.4312 (11) | 0.2024 (4) | 0.075 (5) | |
N332 | 0.0644 (3) | 0.8108 (9) | −0.1028 (4) | 0.082 (6) | |
N333 | 0.0565 (2) | 0.9426 (9) | −0.0769 (3) | 0.069 (5) | |
N308 | 0.3946 (3) | −0.0716 (10) | 0.6011 (3) | 0.083 (6) | |
N312 | 0.3877 (3) | 0.2427 (12) | 0.5540 (6) | 0.092 (5) | |
N304 | 0.4324 (3) | −0.0156 (10) | 0.8466 (4) | 0.082 (5) | |
N329 | 0.0896 (3) | 1.2570 (12) | 0.2227 (5) | 0.087 (6) | |
N326 | 0.1277 (3) | 0.8980 (12) | 0.1590 (4) | 0.082 (5) | |
C379 | 0.1142 (3) | 1.0357 (10) | 0.1854 (4) | 0.067 (6) | |
N302 | 0.4579 (3) | −0.0951 (12) | 0.8403 (4) | 0.087 (6) | |
N309 | 0.4015 (3) | −0.2082 (11) | 0.5788 (4) | 0.092 (6) | |
N314 | 0.2933 (3) | 0.3916 (14) | 0.4984 (5) | 0.090 (6) | |
N330 | 0.0793 (3) | 0.7373 (12) | 0.0904 (4) | 0.084 (5) | |
N324 | 0.2204 (3) | 0.7589 (11) | 0.2134 (5) | 0.086 (5) | |
N321 | 0.2325 (3) | 0.3071 (11) | 0.2369 (4) | 0.080 (5) | |
N331 | 0.0647 (3) | 0.7202 (11) | 0.0135 (4) | 0.093 (5) | |
N335 | 0.0508 (3) | 1.2649 (12) | −0.1106 (5) | 0.099 (6) | |
N315 | 0.2979 (3) | 0.5203 (12) | 0.5313 (5) | 0.089 (6) | |
N318 | 0.2434 (3) | 0.2462 (13) | 0.4282 (5) | 0.092 (5) | |
N311 | 0.4113 (6) | −0.310 (2) | 0.4683 (6) | 0.090 (8) | 0.7154 |
N328 | 0.1021 (3) | 0.9777 (10) | 0.1669 (4) | 0.086 (6) | |
N325 | 0.1914 (3) | 0.9135 (12) | 0.1982 (5) | 0.091 (6) | |
N313 | 0.3581 (3) | 0.3959 (13) | 0.5366 (5) | 0.094 (6) | |
N306 | 0.4092 (3) | −0.2649 (12) | 0.7722 (5) | 0.088 (6) | |
N336 | 0.0750 (3) | 0.7157 (10) | −0.2113 (4) | 0.089 (6) | |
C397 | 0.0557 (4) | 0.9814 (14) | −0.1072 (4) | 0.086 (7) | |
N323 | 0.2456 (3) | 0.2048 (11) | 0.1304 (4) | 0.103 (6) | |
C343 | 0.2819 (4) | 0.5295 (14) | 0.5264 (5) | 0.083 (7) | |
C393 | 0.0614 (3) | 0.8104 (12) | −0.0444 (4) | 0.074 (5) | |
N320 | 0.2244 (3) | 0.4437 (10) | 0.2590 (4) | 0.084 (5) | |
C307 | 0.4432 (4) | 0.0448 (15) | 0.8644 (5) | 0.079 (6) | |
C357 | 0.2279 (3) | 0.3139 (12) | 0.2931 (4) | 0.076 (6) | |
N319 | 0.2296 (3) | 0.2251 (11) | 0.3523 (4) | 0.091 (6) | |
C380 | 0.1110 (4) | 0.9112 (12) | 0.1546 (5) | 0.084 (7) | |
C385 | 0.0883 (4) | 1.1372 (14) | 0.1870 (6) | 0.088 (7) | |
H385 | 0.081439 | 1.101624 | 0.170923 | 0.105* | |
C363 | 0.2364 (3) | 0.2937 (13) | 0.1825 (5) | 0.080 (5) | |
C388 | 0.1002 (3) | 0.8464 (12) | 0.1332 (5) | 0.075 (6) | |
C308 | 0.4407 (4) | −0.0855 (13) | 0.8355 (4) | 0.078 (6) | |
C316 | 0.4295 (4) | −0.1482 (14) | 0.8133 (5) | 0.084 (7) | |
C352 | 0.2651 (4) | 0.3516 (15) | 0.4729 (6) | 0.091 (6) | |
C381 | 0.1057 (3) | 1.1134 (14) | 0.1971 (5) | 0.075 (6) | |
N307 | 0.3990 (3) | −0.2850 (13) | 0.6951 (4) | 0.104 (6) | |
N316 | 0.2692 (3) | 0.4730 (15) | 0.5089 (4) | 0.104 (7) | |
C309 | 0.4357 (2) | 0.1255 (8) | 0.8753 (4) | 0.094 (6) | |
C310 | 0.44631 (19) | 0.1837 (11) | 0.8956 (5) | 0.122 (8) | |
H310 | 0.458368 | 0.172533 | 0.900853 | 0.147* | |
C311 | 0.4393 (2) | 0.2583 (10) | 0.9083 (4) | 0.124 (8) | |
H311 | 0.446494 | 0.298026 | 0.922261 | 0.148* | |
N305 | 0.4216 (2) | 0.2746 (7) | 0.9007 (3) | 0.093 (5) | |
C312 | 0.41104 (19) | 0.2164 (9) | 0.8804 (4) | 0.099 (6) | |
H312 | 0.398981 | 0.227604 | 0.875132 | 0.118* | |
C313 | 0.4181 (2) | 0.1419 (8) | 0.8676 (3) | 0.096 (6) | |
H313 | 0.410854 | 0.102110 | 0.853723 | 0.115* | |
C378 | 0.1373 (4) | 0.9546 (13) | 0.1788 (4) | 0.079 (6) | |
N310 | 0.3960 (3) | −0.0828 (13) | 0.5448 (5) | 0.105 (7) | |
C406 | 0.0666 (4) | 0.8048 (13) | −0.1574 (5) | 0.089 (7) | |
C395 | 0.0690 (4) | 0.6837 (15) | −0.0121 (5) | 0.090 (6) | |
H395 | 0.073301 | 0.624272 | −0.010141 | 0.109* | |
C361 | 0.2325 (3) | 0.3459 (10) | 0.2089 (5) | 0.078 (6) | |
C402 | 0.0482 (4) | 1.2217 (13) | −0.1365 (6) | 0.089 (6) | |
H402 | 0.045109 | 1.253145 | −0.156463 | 0.107* | 0.727 (5) |
C404 | 0.0763 (3) | 0.6737 (15) | −0.1822 (5) | 0.079 (6) | |
H404 | 0.080731 | 0.614685 | −0.179304 | 0.095* | |
C384 | 0.0810 (4) | 1.2079 (14) | 0.1991 (5) | 0.085 (7) | |
H384 | 0.069331 | 1.222814 | 0.190437 | 0.102* | |
C405 | 0.0710 (4) | 0.7192 (16) | −0.1568 (4) | 0.100 (9) | |
H405 | 0.070324 | 0.686650 | −0.137465 | 0.120* | |
C317 | 0.4126 (4) | −0.1413 (15) | 0.8069 (5) | 0.084 (7) | |
H317 | 0.407161 | −0.094336 | 0.816741 | 0.101* | |
C362 | 0.2247 (3) | 0.4772 (14) | 0.2282 (5) | 0.082 (6) | |
C326 | 0.3936 (4) | −0.0383 (15) | 0.5708 (6) | 0.094 (7) | |
C382 | 0.1153 (3) | 1.1711 (17) | 0.2206 (7) | 0.096 (8) | |
H382 | 0.127448 | 1.164050 | 0.227240 | 0.116* | |
C344 | 0.2767 (4) | 0.4104 (17) | 0.4940 (4) | 0.091 (7) | |
C334 | 0.3910 (3) | 0.0593 (14) | 0.5666 (5) | 0.082 (6) | |
C327 | 0.4043 (9) | −0.2188 (18) | 0.5216 (6) | 0.090 (8) | 0.7154 |
C399 | 0.0533 (3) | 1.0808 (13) | −0.1075 (5) | 0.082 (6) | |
C342 | 0.3033 (4) | 0.4471 (16) | 0.5172 (5) | 0.087 (7) | |
C325 | 0.4001 (3) | −0.1699 (14) | 0.5502 (6) | 0.085 (6) | |
C329 | 0.4099 (10) | −0.351 (2) | 0.4946 (8) | 0.090 (8) | 0.7154 |
H329 | 0.410311 | −0.413929 | 0.494347 | 0.107* | 0.7154 |
C353 | 0.2479 (4) | 0.3482 (16) | 0.4720 (5) | 0.094 (6) | |
H353 | 0.242944 | 0.383006 | 0.487180 | 0.112* | |
C306 | 0.4667 (4) | −0.0342 (17) | 0.8585 (6) | 0.094 (7) | |
C355 | 0.2336 (4) | 0.1824 (17) | 0.3265 (6) | 0.099 (8) | |
H355 | 0.237138 | 0.121717 | 0.328827 | 0.118* | |
C375 | 0.1566 (4) | 0.9416 (14) | 0.1858 (5) | 0.083 (6) | |
C339 | 0.3223 (5) | 0.4325 (19) | 0.5250 (6) | 0.110 (10) | |
C398 | 0.0632 (3) | 0.8527 (13) | −0.1295 (4) | 0.074 (6) | |
C328 | 0.4077 (5) | −0.3102 (17) | 0.5238 (6) | 0.090 (8) | 0.7154 |
H328 | 0.408403 | −0.342556 | 0.543548 | 0.107* | 0.7154 |
C389 | 0.0832 (4) | 0.8346 (14) | 0.1343 (5) | 0.090 (8) | |
H389 | 0.078386 | 0.864834 | 0.150740 | 0.108* | |
C321 | 0.3982 (4) | −0.1986 (14) | 0.6346 (5) | 0.093 (6) | |
C324 | 0.3986 (4) | −0.1565 (12) | 0.6033 (5) | 0.086 (7) | |
C364 | 0.2413 (4) | 0.2038 (16) | 0.1849 (6) | 0.097 (6) | |
H364 | 0.241439 | 0.172402 | 0.204774 | 0.117* | |
C401 | 0.0537 (4) | 1.2213 (15) | −0.0828 (6) | 0.094 (6) | |
H401 | 0.055827 | 1.254933 | −0.063209 | 0.113* | |
C320 | 0.4031 (4) | −0.2922 (15) | 0.6414 (5) | 0.102 (7) | |
H320 | 0.406724 | −0.326467 | 0.624572 | 0.122* | |
C354 | 0.2371 (4) | 0.2965 (18) | 0.4500 (6) | 0.103 (6) | |
H354 | 0.225011 | 0.296526 | 0.450270 | 0.123* | |
C368 | 0.2212 (3) | 0.7272 (15) | 0.2443 (7) | 0.092 (7) | |
H368 | 0.222184 | 0.768134 | 0.261934 | 0.110* | |
C318 | 0.4021 (4) | −0.2016 (13) | 0.7859 (5) | 0.090 (8) | |
H318 | 0.389875 | −0.195070 | 0.781931 | 0.108* | |
C360 | 0.2285 (3) | 0.3555 (15) | 0.2612 (5) | 0.084 (6) | |
C396 | 0.0610 (3) | 0.8576 (14) | −0.0756 (4) | 0.081 (6) | |
C403 | 0.0498 (4) | 1.1265 (13) | −0.1375 (5) | 0.091 (6) | |
H403 | 0.048471 | 1.095265 | −0.157593 | 0.109* | |
C356 | 0.2328 (4) | 0.2220 (18) | 0.2972 (6) | 0.109 (9) | |
H356 | 0.235535 | 0.188842 | 0.279252 | 0.130* | |
C390 | 0.0723 (5) | 0.7797 (18) | 0.1124 (7) | 0.114 (10) | |
H390 | 0.060325 | 0.773738 | 0.113446 | 0.137* | |
C370 | 0.2226 (4) | 0.5724 (16) | 0.2250 (7) | 0.100 (8) | |
C358 | 0.2244 (4) | 0.3567 (15) | 0.3192 (5) | 0.097 (8) | |
H358 | 0.221422 | 0.418287 | 0.317754 | 0.116* | |
C407 | 0.0658 (5) | 0.8432 (14) | −0.1878 (5) | 0.119 (12) | |
H407 | 0.062948 | 0.904670 | −0.190390 | 0.143* | |
C323 | 0.3954 (4) | −0.1984 (15) | 0.6914 (5) | 0.110 (7) | |
H323 | 0.393152 | −0.165597 | 0.709745 | 0.132* | |
C359 | 0.2251 (4) | 0.3128 (15) | 0.3481 (5) | 0.104 (9) | |
H359 | 0.222212 | 0.344832 | 0.366173 | 0.125* | |
C400 | 0.0539 (4) | 1.1314 (14) | −0.0807 (5) | 0.094 (6) | |
H400 | 0.054510 | 1.103610 | −0.060028 | 0.112* | |
C336 | 0.3853 (5) | 0.1859 (16) | 0.5291 (7) | 0.123 (11) | |
H336 | 0.381452 | 0.206159 | 0.507478 | 0.148* | |
C372 | 0.2197 (5) | 0.7029 (16) | 0.1875 (7) | 0.138 (14) | |
H372 | 0.217967 | 0.725923 | 0.165986 | 0.165* | |
C394 | 0.0678 (4) | 0.7243 (13) | −0.0420 (5) | 0.087 (6) | |
H394 | 0.071317 | 0.694815 | −0.059976 | 0.104* | |
C335 | 0.3889 (4) | 0.0921 (15) | 0.5359 (6) | 0.099 (8) | |
H335 | 0.389896 | 0.052699 | 0.518434 | 0.119* | |
C314 | 0.4257 (5) | −0.2787 (15) | 0.7819 (7) | 0.109 (9) | |
H314 | 0.430518 | −0.329920 | 0.773368 | 0.131* | |
C337 | 0.3511 (4) | 0.454 (3) | 0.5544 (9) | 0.139 (14) | |
H337 | 0.358428 | 0.483343 | 0.571615 | 0.167* | |
C319 | 0.4027 (4) | −0.3293 (17) | 0.6683 (6) | 0.109 (7) | |
H319 | 0.405045 | −0.391524 | 0.670198 | 0.131* | |
C383 | 0.1062 (4) | 1.2386 (17) | 0.2335 (6) | 0.103 (9) | |
H383 | 0.112078 | 1.273325 | 0.250962 | 0.123* | |
C366 | 0.2414 (5) | 0.2840 (16) | 0.1260 (6) | 0.118 (8) | |
H366 | 0.240837 | 0.309351 | 0.104956 | 0.142* | |
C374 | 0.1652 (4) | 0.979 (3) | 0.2125 (11) | 0.094 (9) | 0.59 (6) |
H374 | 0.159977 | 1.017125 | 0.226097 | 0.113* | 0.59 (6) |
C315 | 0.4370 (4) | −0.2258 (17) | 0.8037 (7) | 0.100 (8) | |
H315 | 0.448760 | −0.241425 | 0.811150 | 0.120* | |
C408 | 0.0690 (5) | 0.7969 (17) | −0.2139 (6) | 0.125 (12) | |
H408 | 0.066795 | 0.824247 | −0.234697 | 0.150* | |
C322 | 0.3949 (4) | −0.1542 (16) | 0.6622 (6) | 0.106 (7) | |
H322 | 0.392154 | −0.092312 | 0.660928 | 0.127* | |
C331 | 0.4064 (5) | −0.1747 (19) | 0.4929 (5) | 0.090 (8) | 0.7154 |
H331 | 0.405333 | −0.111585 | 0.491188 | 0.107* | 0.7154 |
C392 | 0.0574 (4) | 0.8523 (14) | −0.0189 (5) | 0.099 (7) | |
H392 | 0.053613 | 0.912619 | −0.020229 | 0.119* | |
C340 | 0.3317 (5) | 0.366 (2) | 0.5060 (9) | 0.138 (14) | |
H340 | 0.325016 | 0.329755 | 0.489712 | 0.165* | |
C333 | 0.3912 (5) | 0.1205 (15) | 0.5923 (7) | 0.128 (12) | |
H333 | 0.392101 | 0.099778 | 0.614011 | 0.153* | |
C367 | 0.2375 (4) | 0.3387 (16) | 0.1523 (5) | 0.104 (7) | |
H367 | 0.235642 | 0.401196 | 0.149857 | 0.125* | |
C376 | 0.1656 (4) | 0.899 (4) | 0.1618 (10) | 0.094 (9) | 0.59 (6) |
H376 | 0.159242 | 0.876609 | 0.141998 | 0.113* | 0.59 (6) |
C332 | 0.3901 (4) | 0.2143 (15) | 0.5854 (7) | 0.096 (7) | |
H332 | 0.391144 | 0.256374 | 0.602718 | 0.115* | |
C391 | 0.0591 (4) | 0.8042 (14) | 0.0104 (5) | 0.107 (7) | |
H391 | 0.056064 | 0.833086 | 0.028902 | 0.128* | |
C369 | 0.2207 (4) | 0.6347 (15) | 0.2505 (7) | 0.104 (9) | |
H369 | 0.219154 | 0.613689 | 0.271273 | 0.125* | |
C373 | 0.1838 (4) | 0.954 (4) | 0.2195 (10) | 0.094 (9) | 0.59 (6) |
H373 | 0.190351 | 0.969091 | 0.240118 | 0.113* | 0.59 (6) |
C371 | 0.2215 (4) | 0.6115 (15) | 0.1930 (7) | 0.112 (10) | |
H371 | 0.222112 | 0.573303 | 0.175036 | 0.134* | |
C338 | 0.3337 (6) | 0.473 (3) | 0.5492 (9) | 0.162 (17) | |
H338 | 0.329514 | 0.515827 | 0.562788 | 0.194* | |
C377 | 0.1833 (4) | 0.892 (4) | 0.1685 (9) | 0.094 (9) | 0.59 (6) |
H377 | 0.189570 | 0.871487 | 0.152297 | 0.113* | 0.59 (6) |
C341 | 0.3486 (5) | 0.356 (3) | 0.5114 (10) | 0.167 (19) | |
H341 | 0.354060 | 0.320693 | 0.497189 | 0.200* | |
C330 | 0.4100 (5) | −0.224 (2) | 0.4678 (6) | 0.090 (8) | 0.7154 |
H330 | 0.411632 | −0.193160 | 0.448526 | 0.107* | 0.7154 |
C387 | 0.1063 (5) | 0.802 (2) | 0.1097 (9) | 0.148 (15) | |
H387 | 0.118260 | 0.805012 | 0.108380 | 0.178* | |
C386 | 0.0951 (5) | 0.751 (2) | 0.0868 (8) | 0.132 (12) | |
H386 | 0.099283 | 0.725539 | 0.068669 | 0.159* | |
I316 | 0.05000 (8) | 1.3938 (4) | 0.21849 (15) | 0.151 (3) | 0.7852 |
Zn38 | 0.07935 (8) | 1.3581 (5) | 0.2479 (2) | 0.0932 (13) | 0.7852 |
I315 | 0.10327 (6) | 1.4697 (2) | 0.26658 (11) | 0.1178 (15) | 0.7852 |
C345 | 0.2739 (4) | 0.6108 (19) | 0.5388 (6) | 0.103 (7) | |
I409 | 0.2339 (4) | 0.0143 (8) | 0.3930 (4) | 0.1218 (14) | 0.155 (8) |
Zn45 | 0.2252 (3) | 0.1762 (13) | 0.3962 (4) | 0.0926 (13) | 0.155 (8) |
I410 | 0.1949 (3) | 0.2109 (16) | 0.4054 (8) | 0.213 (16) | 0.155 (8) |
I406 | 0.3829 (2) | −0.3969 (8) | 0.3946 (2) | 0.175 (5) | 0.467 (16) |
Zn43 | 0.4130 (2) | −0.3704 (9) | 0.4212 (3) | 0.0874 (19) | 0.467 (16) |
I405 | 0.4377 (3) | −0.4813 (9) | 0.4359 (4) | 0.211 (7) | 0.467 (16) |
I402 | 0.55970 (16) | −0.0850 (6) | 0.8137 (3) | 0.158 (5) | 0.273 (5) |
Zn41 | 0.5500 (2) | −0.1059 (8) | 0.8678 (4) | 0.124 (6) | 0.273 (5) |
I401 | 0.56293 (16) | −0.0140 (6) | 0.9163 (3) | 0.150 (4) | 0.273 (5) |
I314 | 0.22815 (4) | 0.91759 (16) | 0.14807 (8) | 0.1151 (10) | 0.816 (6) |
Zn37 | 0.21815 (5) | 0.8969 (2) | 0.20228 (13) | 0.0845 (11) | 0.816 (6) |
I313 | 0.23042 (3) | 0.99008 (13) | 0.25188 (7) | 0.1029 (10) | 0.816 (6) |
N301 | 0.52195 (19) | −0.0741 (11) | 0.8812 (5) | 0.105 (7) | |
C305 | 0.5125 (3) | −0.1161 (13) | 0.8542 (5) | 0.167 (17) | |
H305 | 0.518179 | −0.152861 | 0.840764 | 0.201* | |
C304 | 0.4947 (3) | −0.1042 (15) | 0.8469 (4) | 0.147 (14) | |
H304 | 0.488240 | −0.132913 | 0.828458 | 0.177* | |
C303 | 0.48638 (19) | −0.0504 (12) | 0.8666 (5) | 0.092 (7) | |
C302 | 0.4958 (3) | −0.0084 (13) | 0.8936 (5) | 0.150 (17) | |
H302 | 0.490146 | 0.028355 | 0.907081 | 0.180* | |
C301 | 0.5136 (3) | −0.0203 (13) | 0.9009 (5) | 0.153 (15) | |
H301 | 0.520084 | 0.008409 | 0.919387 | 0.184* | |
C349 | 0.2568 (4) | 0.6385 (16) | 0.5290 (5) | 0.095 (6) | |
H349 | 0.249566 | 0.604064 | 0.513024 | 0.114* | |
C346 | 0.2846 (5) | 0.663 (2) | 0.5626 (9) | 0.134 (11) | |
H346 | 0.296492 | 0.650298 | 0.569210 | 0.161* | |
I404 | 0.36265 (19) | −0.3240 (14) | 0.7422 (3) | 0.186 (6) | 0.49 (2) |
Zn42 | 0.3940 (2) | −0.3424 (9) | 0.7370 (2) | 0.138 (8) | 0.49 (2) |
I403 | 0.4088 (3) | −0.4912 (5) | 0.7346 (3) | 0.201 (6) | 0.49 (2) |
I308 | 0.39334 (18) | 0.4110 (8) | 0.4907 (3) | 0.200 (7) | 0.4234 |
Zn34 | 0.38441 (18) | 0.3801 (7) | 0.5445 (3) | 0.1029 (13) | 0.4234 |
I307 | 0.39627 (15) | 0.4717 (7) | 0.5950 (3) | 0.195 (6) | 0.4234 |
N317 | 0.2595 (4) | 0.7625 (14) | 0.5644 (6) | 0.109 (6) | |
C347 | 0.2762 (5) | 0.738 (2) | 0.5764 (9) | 0.140 (11) | |
H347 | 0.282531 | 0.771225 | 0.593961 | 0.168* | |
Zn46 | 0.2605 (3) | 0.1300 (11) | 0.1015 (4) | 0.117 (8) | 0.176 (6) |
I412 | 0.2354 (4) | 0.0587 (12) | 0.0647 (3) | 0.192 (12) | 0.176 (6) |
I411 | 0.2874 (3) | 0.0542 (9) | 0.1306 (6) | 0.200 (13) | 0.176 (6) |
I408 | 0.39371 (10) | 0.3932 (3) | 0.48675 (9) | 0.0865 (15) | 0.5322 |
Zn44 | 0.38450 (16) | 0.3794 (6) | 0.5416 (3) | 0.1029 (13) | 0.5322 |
I407 | 0.39813 (8) | 0.4774 (3) | 0.58977 (9) | 0.0751 (12) | 0.5322 |
I508 | 0.3824 (5) | 0.401 (3) | 0.4786 (9) | 0.080* | 0.0444 |
I507 | 0.3851 (5) | 0.479 (2) | 0.5840 (8) | 0.080* | 0.0444 |
Zn54 | 0.385 (2) | 0.365 (4) | 0.5382 (10) | 0.080* | 0.0444 |
C365 | 0.2458 (4) | 0.1601 (16) | 0.1579 (5) | 0.096 (6) | |
H365 | 0.249119 | 0.098894 | 0.159228 | 0.115* | |
C348 | 0.2497 (5) | 0.7134 (18) | 0.5414 (7) | 0.120 (8) | |
H348 | 0.238044 | 0.729767 | 0.533719 | 0.143* | |
I417 | 0.08076 (10) | 0.5103 (4) | 0.05660 (18) | 0.118 (2) | 0.5116 |
Zn49 | 0.06366 (9) | 0.6543 (5) | 0.05712 (18) | 0.075 (3) | 0.5116 |
I418 | 0.03289 (6) | 0.6650 (6) | 0.06772 (17) | 0.121 (3) | 0.5116 |
I517 | 0.0956 (5) | 0.528 (3) | 0.0598 (11) | 0.080* | 0.0402 |
Zn59 | 0.0718 (6) | 0.644 (4) | 0.057 (3) | 0.080* | 0.0402 |
I518 | 0.0406 (5) | 0.605 (3) | 0.0584 (10) | 0.080* | 0.0402 |
O3A | 0.4585 (3) | 0.4295 (17) | 0.3071 (6) | 0.073 (6) | 0.5048 |
C1A | 0.4599 (5) | 0.1727 (16) | 0.2377 (8) | 0.082 (8) | 0.5048 |
H1A | 0.458213 | 0.111039 | 0.232767 | 0.099* | 0.5048 |
O1A | 0.5049 (4) | 0.2538 (16) | 0.2993 (7) | 0.078 (7) | 0.5048 |
H1AA | 0.500684 | 0.202076 | 0.298700 | 0.118* | 0.5048 |
O2A | 0.4771 (4) | 0.4687 (15) | 0.2079 (6) | 0.082 (7) | 0.5048 |
C5A | 0.4768 (4) | 0.2893 (16) | 0.2677 (7) | 0.071 (6) | 0.5048 |
C12A | 0.4638 (4) | 0.4887 (17) | 0.2863 (7) | 0.070 (6) | 0.5048 |
C4A | 0.4661 (4) | 0.3530 (14) | 0.2496 (7) | 0.064 (6) | 0.5048 |
C6A | 0.4735 (4) | 0.1997 (16) | 0.2617 (8) | 0.079 (7) | 0.5048 |
H6A | 0.480513 | 0.156047 | 0.273976 | 0.095* | 0.5048 |
C8A | 0.4736 (4) | 0.5082 (16) | 0.2355 (6) | 0.078 (7) | 0.5048 |
C11A | 0.4653 (5) | 0.5799 (18) | 0.2931 (8) | 0.082 (8) | 0.5048 |
H11A | 0.462428 | 0.603510 | 0.312669 | 0.098* | 0.5048 |
C9A | 0.4752 (4) | 0.5987 (17) | 0.2421 (7) | 0.079 (8) | 0.5048 |
H9A | 0.479122 | 0.637062 | 0.226709 | 0.095* | 0.5048 |
C14A | 0.4848 (7) | 0.525 (3) | 0.1861 (11) | 0.106 (15) | 0.5048 |
H14A | 0.481780 | 0.501930 | 0.163846 | 0.159* | 0.5048 |
H14B | 0.497358 | 0.524758 | 0.192658 | 0.159* | 0.5048 |
H14C | 0.480406 | 0.585924 | 0.187023 | 0.159* | 0.5048 |
C2A | 0.4488 (4) | 0.2354 (15) | 0.2211 (8) | 0.075 (7) | 0.5048 |
H2A | 0.439138 | 0.217064 | 0.205481 | 0.089* | 0.5048 |
C15A | 0.4542 (7) | 0.461 (4) | 0.3371 (10) | 0.114 (16) | 0.5048 |
H15A | 0.443397 | 0.495771 | 0.332701 | 0.171* | 0.5048 |
H15B | 0.463480 | 0.499834 | 0.348046 | 0.171* | 0.5048 |
H15C | 0.452666 | 0.410582 | 0.351193 | 0.171* | 0.5048 |
C7A | 0.4678 (4) | 0.4507 (16) | 0.2579 (6) | 0.068 (6) | 0.5048 |
C13A | 0.4912 (4) | 0.318 (2) | 0.2937 (10) | 0.086 (9) | 0.5048 |
H13A | 0.495899 | 0.375324 | 0.287453 | 0.103* | 0.5048 |
H13B | 0.486685 | 0.327174 | 0.314210 | 0.103* | 0.5048 |
C473 | 0.1849 (5) | 0.987 (3) | 0.208 (2) | 0.094 (9) | 0.41 (6) |
H473 | 0.192523 | 1.032512 | 0.217101 | 0.113* | 0.41 (6) |
C474 | 0.1660 (4) | 1.002 (4) | 0.2037 (17) | 0.094 (9) | 0.41 (6) |
H474 | 0.161147 | 1.051606 | 0.213350 | 0.113* | 0.41 (6) |
C476 | 0.1644 (5) | 0.865 (4) | 0.1718 (18) | 0.094 (9) | 0.41 (6) |
H476 | 0.157353 | 0.821440 | 0.159419 | 0.113* | 0.41 (6) |
C477 | 0.1821 (5) | 0.858 (4) | 0.1771 (17) | 0.094 (9) | 0.41 (6) |
H477 | 0.187649 | 0.813986 | 0.165893 | 0.113* | 0.41 (6) |
C350 | 0.2594 (4) | 0.251 (2) | 0.4277 (8) | 0.134 (9) | |
H350 | 0.263379 | 0.223566 | 0.409938 | 0.161* | |
C351 | 0.2719 (4) | 0.294 (2) | 0.4508 (7) | 0.126 (9) | |
H351 | 0.283937 | 0.285574 | 0.451657 | 0.151* | |
C430 | 0.4011 (14) | −0.231 (5) | 0.4642 (11) | 0.090 (8) | 0.2846 |
H430 | 0.399888 | −0.203086 | 0.443439 | 0.107* | 0.2846 |
C429 | 0.407 (2) | −0.353 (5) | 0.4937 (19) | 0.090 (8) | 0.2846 |
H429 | 0.411213 | −0.411296 | 0.496050 | 0.107* | 0.2846 |
C431 | 0.3978 (14) | −0.181 (4) | 0.4893 (9) | 0.090 (8) | 0.2846 |
H431 | 0.393465 | −0.121657 | 0.486207 | 0.107* | 0.2846 |
C428 | 0.4008 (16) | −0.314 (3) | 0.5205 (14) | 0.090 (8) | 0.2846 |
H428 | 0.397173 | −0.348151 | 0.537368 | 0.107* | 0.2846 |
C427 | 0.401 (2) | −0.221 (3) | 0.5202 (11) | 0.090 (8) | 0.2846 |
N411 | 0.4058 (16) | −0.314 (5) | 0.4662 (15) | 0.090 (8) | 0.2846 |
C3A | 0.4519 (4) | 0.3254 (15) | 0.2276 (7) | 0.063 (6) | 0.5048 |
H3A | 0.444179 | 0.368748 | 0.216704 | 0.076* | 0.5048 |
C10A | 0.4711 (5) | 0.6348 (19) | 0.2705 (7) | 0.087 (8) | 0.5048 |
H10A | 0.472353 | 0.697195 | 0.274414 | 0.104* | 0.5048 |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
I303 | 0.121 (5) | 0.0410 (18) | 0.063 (3) | −0.0006 (14) | 0.0200 (17) | 0.0063 (14) |
I416 | 0.061 (3) | 0.055 (4) | 0.069 (5) | 0.022 (3) | 0.033 (3) | 0.027 (3) |
I415 | 0.225 (5) | 0.0515 (16) | 0.0921 (14) | −0.0122 (18) | 0.069 (3) | −0.0238 (13) |
I306 | 0.148 (4) | 0.072 (2) | 0.062 (3) | −0.024 (2) | 0.045 (2) | −0.016 (2) |
I304 | 0.092 (3) | 0.093 (3) | 0.077 (3) | −0.011 (2) | 0.018 (2) | 0.023 (2) |
I309 | 0.204 (4) | 0.0653 (11) | 0.1035 (15) | 0.0039 (17) | 0.047 (2) | 0.0093 (10) |
I317 | 0.69 (3) | 0.020 (3) | 0.042 (3) | 0.016 (5) | 0.013 (6) | 0.000 (2) |
I305 | 0.189 (5) | 0.0251 (17) | 0.095 (3) | 0.0099 (19) | 0.047 (3) | 0.0114 (14) |
I310 | 0.127 (2) | 0.157 (4) | 0.0939 (17) | −0.0413 (19) | 0.0318 (13) | 0.0173 (19) |
I312 | 0.197 (3) | 0.111 (2) | 0.0844 (15) | −0.044 (2) | 0.0505 (18) | −0.0309 (13) |
I318 | 0.333 (13) | 0.270 (16) | 0.051 (4) | −0.123 (11) | 0.015 (5) | 0.064 (6) |
I302 | 0.145 (2) | 0.0459 (11) | 0.137 (2) | −0.0074 (11) | 0.0526 (17) | 0.0042 (12) |
I301 | 0.136 (2) | 0.0591 (12) | 0.112 (2) | 0.0057 (11) | −0.0084 (15) | −0.0383 (12) |
I311 | 0.257 (4) | 0.0762 (16) | 0.137 (3) | 0.040 (2) | 0.103 (3) | 0.0349 (16) |
Zn48 | 0.185 (4) | 0.0534 (17) | 0.053 (2) | 0.012 (2) | 0.054 (2) | 0.0096 (12) |
Zn32 | 0.095 (5) | 0.042 (4) | 0.061 (6) | −0.008 (3) | 0.015 (3) | 0.001 (3) |
Zn39 | 0.350 (18) | 0.069 (9) | 0.019 (5) | −0.040 (9) | 0.017 (8) | 0.021 (5) |
Zn33 | 0.196 (6) | 0.038 (3) | 0.043 (4) | −0.023 (3) | 0.063 (3) | 0.007 (2) |
Zn35 | 0.146 (4) | 0.074 (2) | 0.0623 (17) | −0.016 (2) | 0.0299 (19) | −0.0044 (15) |
Zn36 | 0.187 (5) | 0.056 (2) | 0.067 (3) | −0.005 (3) | 0.053 (3) | 0.002 (2) |
Zn31 | 0.125 (3) | 0.0361 (18) | 0.081 (3) | −0.0023 (18) | 0.010 (2) | −0.0089 (18) |
N327 | 0.108 (13) | 0.053 (9) | 0.040 (7) | −0.005 (9) | 0.018 (8) | −0.002 (6) |
N303 | 0.15 (2) | 0.049 (10) | 0.060 (10) | −0.008 (11) | 0.028 (11) | 0.004 (8) |
N334 | 0.158 (16) | 0.034 (7) | 0.032 (7) | −0.010 (8) | 0.033 (8) | −0.004 (5) |
N322 | 0.120 (14) | 0.058 (9) | 0.051 (8) | 0.002 (9) | 0.030 (8) | −0.005 (7) |
N332 | 0.173 (18) | 0.027 (7) | 0.050 (8) | −0.002 (8) | 0.030 (9) | 0.000 (6) |
N333 | 0.150 (15) | 0.028 (7) | 0.035 (7) | −0.003 (8) | 0.028 (8) | −0.009 (5) |
N308 | 0.179 (19) | 0.044 (8) | 0.035 (7) | −0.001 (9) | 0.041 (9) | −0.001 (6) |
N312 | 0.117 (15) | 0.049 (8) | 0.113 (11) | −0.004 (9) | 0.028 (11) | −0.011 (7) |
N304 | 0.144 (17) | 0.033 (8) | 0.072 (11) | −0.012 (9) | 0.029 (10) | −0.002 (7) |
N329 | 0.140 (18) | 0.056 (10) | 0.074 (12) | −0.005 (11) | 0.042 (12) | 0.000 (9) |
N326 | 0.112 (15) | 0.067 (11) | 0.069 (11) | 0.015 (10) | 0.020 (10) | −0.007 (8) |
C379 | 0.14 (2) | 0.022 (7) | 0.039 (8) | −0.012 (9) | 0.029 (10) | −0.018 (6) |
N302 | 0.149 (19) | 0.053 (10) | 0.062 (10) | 0.015 (11) | 0.024 (11) | 0.014 (8) |
N309 | 0.166 (19) | 0.054 (10) | 0.067 (11) | −0.033 (11) | 0.047 (11) | −0.025 (8) |
N314 | 0.119 (17) | 0.084 (13) | 0.074 (12) | 0.008 (12) | 0.033 (11) | 0.001 (10) |
N330 | 0.132 (17) | 0.063 (11) | 0.057 (10) | −0.006 (11) | 0.018 (10) | 0.000 (8) |
N324 | 0.105 (14) | 0.047 (9) | 0.106 (15) | 0.011 (9) | 0.021 (11) | −0.011 (9) |
N321 | 0.135 (16) | 0.055 (9) | 0.053 (9) | −0.005 (9) | 0.025 (9) | −0.017 (7) |
N331 | 0.190 (17) | 0.044 (7) | 0.043 (7) | −0.011 (9) | 0.015 (9) | −0.001 (6) |
N335 | 0.161 (16) | 0.049 (8) | 0.081 (9) | −0.003 (10) | 0.000 (10) | 0.003 (6) |
N315 | 0.134 (18) | 0.051 (10) | 0.087 (13) | −0.004 (11) | 0.035 (12) | 0.005 (9) |
N318 | 0.133 (12) | 0.073 (10) | 0.076 (10) | −0.012 (10) | 0.037 (10) | −0.017 (8) |
N311 | 0.18 (2) | 0.057 (5) | 0.035 (4) | −0.013 (9) | 0.034 (8) | −0.010 (4) |
N328 | 0.163 (18) | 0.042 (8) | 0.058 (9) | −0.013 (9) | 0.035 (10) | −0.027 (7) |
N325 | 0.117 (15) | 0.061 (11) | 0.098 (14) | 0.030 (10) | 0.024 (11) | 0.011 (10) |
N313 | 0.140 (18) | 0.064 (11) | 0.080 (12) | −0.002 (11) | 0.020 (12) | −0.015 (9) |
N306 | 0.143 (19) | 0.049 (10) | 0.073 (11) | −0.016 (11) | 0.021 (12) | −0.015 (8) |
N336 | 0.19 (2) | 0.036 (8) | 0.057 (9) | −0.009 (10) | 0.051 (11) | −0.002 (7) |
C397 | 0.17 (2) | 0.074 (13) | 0.018 (7) | −0.027 (13) | 0.023 (9) | 0.010 (7) |
N323 | 0.208 (19) | 0.048 (7) | 0.065 (8) | −0.013 (10) | 0.055 (10) | 0.003 (7) |
C343 | 0.14 (2) | 0.049 (11) | 0.061 (12) | −0.011 (13) | 0.022 (13) | −0.010 (9) |
C393 | 0.143 (16) | 0.037 (7) | 0.044 (7) | −0.009 (8) | 0.022 (9) | −0.003 (6) |
N320 | 0.151 (17) | 0.038 (8) | 0.067 (10) | 0.005 (9) | 0.029 (10) | −0.020 (7) |
C307 | 0.117 (19) | 0.067 (13) | 0.049 (10) | −0.020 (12) | 0.002 (11) | 0.010 (9) |
C357 | 0.141 (19) | 0.047 (10) | 0.043 (9) | −0.014 (11) | 0.027 (10) | −0.009 (7) |
N319 | 0.160 (19) | 0.050 (10) | 0.064 (10) | −0.016 (10) | 0.027 (11) | −0.004 (8) |
C380 | 0.15 (2) | 0.029 (9) | 0.070 (13) | −0.001 (11) | 0.003 (13) | −0.004 (8) |
C385 | 0.14 (2) | 0.055 (12) | 0.070 (13) | −0.009 (13) | 0.013 (13) | −0.013 (10) |
C363 | 0.139 (16) | 0.052 (8) | 0.051 (8) | −0.011 (9) | 0.024 (9) | −0.004 (7) |
C388 | 0.129 (19) | 0.038 (9) | 0.061 (11) | −0.015 (10) | 0.025 (11) | −0.002 (8) |
C308 | 0.14 (2) | 0.045 (10) | 0.046 (10) | 0.004 (11) | 0.025 (11) | 0.014 (8) |
C316 | 0.15 (2) | 0.048 (11) | 0.054 (11) | −0.005 (13) | 0.013 (13) | 0.001 (8) |
C352 | 0.146 (13) | 0.063 (11) | 0.068 (11) | −0.006 (11) | 0.035 (11) | −0.014 (9) |
C381 | 0.118 (18) | 0.063 (12) | 0.048 (10) | −0.012 (11) | 0.023 (10) | −0.027 (9) |
N307 | 0.186 (18) | 0.067 (8) | 0.065 (9) | −0.033 (10) | 0.044 (10) | −0.026 (7) |
N316 | 0.17 (2) | 0.099 (15) | 0.052 (10) | 0.003 (14) | 0.052 (12) | −0.003 (10) |
C309 | 0.172 (15) | 0.054 (10) | 0.061 (11) | −0.016 (10) | 0.037 (11) | −0.008 (8) |
C310 | 0.172 (16) | 0.073 (12) | 0.122 (17) | −0.014 (11) | 0.025 (14) | −0.035 (12) |
C311 | 0.186 (15) | 0.072 (12) | 0.113 (17) | −0.018 (12) | 0.027 (13) | −0.041 (12) |
N305 | 0.182 (14) | 0.054 (9) | 0.052 (8) | −0.022 (9) | 0.041 (9) | −0.015 (7) |
C312 | 0.176 (16) | 0.050 (9) | 0.072 (12) | −0.007 (10) | 0.027 (11) | −0.020 (8) |
C313 | 0.176 (15) | 0.057 (10) | 0.057 (11) | −0.003 (11) | 0.026 (11) | −0.017 (8) |
C378 | 0.15 (2) | 0.049 (10) | 0.038 (9) | −0.005 (11) | 0.027 (11) | −0.014 (8) |
N310 | 0.19 (2) | 0.060 (11) | 0.069 (12) | −0.023 (13) | 0.039 (13) | −0.019 (9) |
C406 | 0.17 (2) | 0.044 (11) | 0.064 (12) | −0.021 (12) | 0.045 (13) | −0.023 (9) |
C395 | 0.163 (18) | 0.056 (9) | 0.056 (8) | −0.006 (10) | 0.030 (10) | 0.005 (6) |
C361 | 0.143 (19) | 0.021 (8) | 0.073 (12) | 0.000 (9) | 0.028 (12) | 0.019 (8) |
C402 | 0.150 (17) | 0.042 (7) | 0.076 (9) | 0.000 (10) | 0.022 (11) | 0.012 (7) |
C404 | 0.115 (17) | 0.071 (13) | 0.058 (11) | −0.002 (12) | 0.036 (11) | −0.003 (9) |
C384 | 0.15 (2) | 0.055 (12) | 0.055 (11) | −0.013 (12) | 0.029 (12) | 0.012 (9) |
C405 | 0.20 (3) | 0.077 (15) | 0.035 (9) | 0.017 (15) | 0.047 (13) | 0.004 (9) |
C317 | 0.14 (2) | 0.069 (13) | 0.042 (10) | −0.005 (14) | 0.006 (11) | −0.009 (9) |
C362 | 0.14 (2) | 0.058 (12) | 0.050 (10) | −0.003 (12) | 0.014 (11) | 0.004 (9) |
C326 | 0.15 (2) | 0.055 (12) | 0.087 (16) | −0.011 (13) | 0.029 (15) | −0.008 (11) |
C382 | 0.090 (16) | 0.087 (17) | 0.12 (2) | −0.021 (13) | 0.033 (14) | −0.035 (15) |
C344 | 0.15 (2) | 0.094 (17) | 0.032 (9) | 0.012 (16) | 0.032 (11) | −0.004 (9) |
C334 | 0.137 (19) | 0.048 (9) | 0.067 (9) | 0.001 (10) | 0.032 (11) | −0.010 (7) |
C327 | 0.18 (2) | 0.057 (5) | 0.035 (4) | −0.013 (9) | 0.034 (8) | −0.010 (4) |
C399 | 0.146 (17) | 0.047 (8) | 0.053 (8) | −0.008 (10) | 0.018 (9) | 0.003 (6) |
C342 | 0.14 (2) | 0.077 (15) | 0.055 (11) | −0.014 (14) | 0.038 (12) | −0.012 (10) |
C325 | 0.125 (19) | 0.049 (11) | 0.081 (15) | −0.019 (11) | 0.019 (13) | −0.009 (10) |
C329 | 0.18 (2) | 0.057 (5) | 0.035 (4) | −0.013 (9) | 0.034 (8) | −0.010 (4) |
C353 | 0.145 (14) | 0.075 (12) | 0.065 (11) | −0.003 (11) | 0.032 (10) | −0.019 (9) |
C306 | 0.13 (2) | 0.071 (15) | 0.074 (14) | −0.019 (15) | 0.012 (14) | 0.009 (12) |
C355 | 0.16 (3) | 0.066 (14) | 0.064 (13) | −0.002 (15) | 0.013 (14) | −0.006 (11) |
C375 | 0.13 (2) | 0.051 (11) | 0.069 (13) | −0.005 (12) | 0.014 (12) | −0.013 (9) |
C339 | 0.18 (3) | 0.089 (18) | 0.066 (14) | 0.002 (18) | 0.037 (16) | −0.041 (13) |
C398 | 0.128 (18) | 0.049 (10) | 0.050 (10) | −0.010 (10) | 0.026 (10) | −0.006 (8) |
C328 | 0.18 (2) | 0.057 (5) | 0.035 (4) | −0.013 (9) | 0.034 (8) | −0.010 (4) |
C389 | 0.17 (3) | 0.049 (11) | 0.052 (11) | 0.003 (13) | 0.029 (13) | −0.013 (9) |
C321 | 0.184 (19) | 0.049 (8) | 0.053 (9) | −0.026 (10) | 0.045 (11) | −0.015 (7) |
C324 | 0.18 (2) | 0.037 (9) | 0.053 (10) | −0.029 (11) | 0.046 (12) | −0.010 (8) |
C364 | 0.162 (19) | 0.067 (9) | 0.071 (10) | 0.014 (11) | 0.044 (12) | 0.008 (8) |
C401 | 0.149 (18) | 0.052 (8) | 0.077 (9) | 0.012 (10) | 0.004 (11) | −0.003 (7) |
C320 | 0.20 (2) | 0.055 (9) | 0.061 (9) | −0.010 (11) | 0.037 (11) | −0.013 (7) |
C354 | 0.146 (15) | 0.083 (13) | 0.084 (12) | −0.007 (11) | 0.036 (10) | −0.031 (10) |
C368 | 0.110 (18) | 0.050 (12) | 0.12 (2) | 0.004 (11) | 0.025 (15) | −0.004 (12) |
C318 | 0.18 (2) | 0.045 (10) | 0.047 (10) | 0.003 (12) | 0.015 (12) | −0.014 (8) |
C360 | 0.127 (19) | 0.063 (13) | 0.068 (13) | −0.008 (12) | 0.036 (12) | 0.005 (10) |
C396 | 0.15 (2) | 0.067 (12) | 0.033 (8) | −0.011 (12) | 0.037 (10) | −0.002 (8) |
C403 | 0.173 (19) | 0.041 (7) | 0.061 (8) | −0.001 (10) | 0.027 (11) | 0.011 (7) |
C356 | 0.17 (3) | 0.085 (17) | 0.070 (15) | 0.020 (17) | 0.032 (16) | −0.008 (13) |
C390 | 0.18 (3) | 0.078 (17) | 0.094 (18) | −0.030 (18) | 0.052 (18) | −0.030 (14) |
C370 | 0.14 (2) | 0.059 (13) | 0.093 (17) | 0.006 (13) | −0.003 (15) | −0.010 (12) |
C358 | 0.19 (3) | 0.058 (12) | 0.039 (10) | 0.003 (14) | 0.026 (12) | −0.004 (8) |
C407 | 0.29 (4) | 0.043 (11) | 0.043 (10) | −0.026 (15) | 0.073 (16) | −0.006 (8) |
C323 | 0.22 (2) | 0.068 (8) | 0.046 (8) | −0.037 (11) | 0.043 (11) | −0.043 (7) |
C359 | 0.20 (3) | 0.053 (12) | 0.060 (12) | −0.011 (15) | 0.034 (15) | −0.016 (10) |
C400 | 0.172 (19) | 0.052 (8) | 0.061 (8) | 0.013 (10) | 0.029 (11) | 0.002 (7) |
C336 | 0.23 (3) | 0.044 (9) | 0.098 (12) | −0.004 (13) | 0.041 (17) | 0.001 (8) |
C372 | 0.28 (5) | 0.047 (13) | 0.094 (19) | −0.015 (19) | 0.06 (2) | −0.008 (12) |
C394 | 0.162 (18) | 0.047 (8) | 0.055 (8) | −0.001 (9) | 0.026 (10) | −0.001 (7) |
C335 | 0.18 (2) | 0.052 (9) | 0.074 (10) | −0.001 (12) | 0.046 (13) | −0.001 (8) |
C314 | 0.17 (3) | 0.049 (13) | 0.12 (2) | −0.012 (15) | 0.05 (2) | −0.047 (14) |
C337 | 0.09 (2) | 0.16 (3) | 0.15 (3) | 0.00 (2) | −0.007 (19) | −0.09 (3) |
C319 | 0.20 (2) | 0.065 (10) | 0.068 (10) | 0.001 (13) | 0.047 (12) | −0.006 (7) |
C383 | 0.16 (3) | 0.083 (17) | 0.078 (15) | −0.021 (17) | 0.042 (16) | −0.052 (13) |
C366 | 0.24 (2) | 0.059 (9) | 0.066 (10) | 0.011 (12) | 0.060 (14) | 0.011 (8) |
C374 | 0.108 (10) | 0.079 (18) | 0.091 (16) | 0.006 (11) | 0.006 (10) | −0.019 (14) |
C315 | 0.12 (2) | 0.074 (15) | 0.11 (2) | 0.004 (13) | 0.033 (15) | −0.034 (14) |
C408 | 0.26 (4) | 0.066 (15) | 0.062 (13) | −0.028 (19) | 0.076 (19) | −0.019 (11) |
C322 | 0.20 (2) | 0.059 (10) | 0.075 (10) | −0.019 (12) | 0.056 (12) | −0.023 (7) |
C331 | 0.18 (2) | 0.057 (5) | 0.035 (4) | −0.013 (9) | 0.034 (8) | −0.010 (4) |
C392 | 0.21 (2) | 0.051 (9) | 0.046 (8) | 0.003 (11) | 0.040 (10) | 0.001 (6) |
C340 | 0.13 (3) | 0.11 (2) | 0.16 (3) | 0.022 (19) | 0.00 (2) | −0.09 (2) |
C333 | 0.27 (4) | 0.044 (9) | 0.089 (12) | 0.002 (14) | 0.074 (18) | −0.020 (8) |
C367 | 0.20 (2) | 0.057 (10) | 0.064 (10) | −0.007 (12) | 0.048 (12) | 0.002 (7) |
C376 | 0.108 (10) | 0.079 (18) | 0.091 (16) | 0.006 (11) | 0.006 (10) | −0.019 (14) |
C332 | 0.13 (2) | 0.050 (8) | 0.109 (11) | −0.011 (11) | 0.037 (13) | −0.019 (9) |
C391 | 0.23 (2) | 0.044 (8) | 0.050 (8) | −0.005 (11) | 0.044 (11) | 0.004 (7) |
C369 | 0.18 (3) | 0.050 (12) | 0.088 (16) | 0.009 (14) | 0.041 (17) | −0.009 (11) |
C373 | 0.108 (10) | 0.079 (18) | 0.091 (16) | 0.006 (11) | 0.006 (10) | −0.019 (14) |
C371 | 0.20 (3) | 0.049 (12) | 0.11 (2) | 0.022 (15) | 0.07 (2) | 0.007 (12) |
C338 | 0.20 (4) | 0.18 (4) | 0.12 (3) | −0.04 (3) | 0.06 (3) | −0.11 (3) |
C377 | 0.108 (10) | 0.079 (18) | 0.091 (16) | 0.006 (11) | 0.006 (10) | −0.019 (14) |
C341 | 0.14 (3) | 0.18 (4) | 0.16 (3) | 0.06 (3) | −0.02 (2) | −0.11 (3) |
C330 | 0.18 (2) | 0.057 (5) | 0.035 (4) | −0.013 (9) | 0.034 (8) | −0.010 (4) |
C387 | 0.14 (3) | 0.12 (3) | 0.18 (3) | −0.01 (2) | 0.04 (2) | −0.11 (3) |
C386 | 0.16 (3) | 0.11 (2) | 0.13 (3) | 0.01 (2) | 0.02 (2) | −0.08 (2) |
I316 | 0.254 (6) | 0.104 (3) | 0.115 (3) | 0.052 (3) | 0.090 (3) | 0.052 (3) |
Zn38 | 0.185 (4) | 0.0534 (17) | 0.053 (2) | 0.012 (2) | 0.054 (2) | 0.0096 (12) |
I315 | 0.225 (5) | 0.0515 (16) | 0.0921 (14) | −0.0122 (18) | 0.069 (3) | −0.0238 (13) |
C345 | 0.153 (17) | 0.093 (16) | 0.074 (13) | −0.010 (12) | 0.047 (12) | −0.006 (10) |
I409 | 0.204 (4) | 0.0653 (11) | 0.1035 (15) | 0.0039 (17) | 0.047 (2) | 0.0093 (10) |
Zn45 | 0.146 (4) | 0.074 (2) | 0.0623 (17) | −0.016 (2) | 0.0299 (19) | −0.0044 (15) |
I410 | 0.36 (4) | 0.108 (17) | 0.19 (2) | −0.092 (19) | 0.09 (2) | −0.003 (15) |
I406 | 0.347 (14) | 0.129 (5) | 0.069 (3) | −0.087 (7) | 0.090 (6) | −0.050 (3) |
Zn43 | 0.196 (6) | 0.038 (3) | 0.043 (4) | −0.023 (3) | 0.063 (3) | 0.007 (2) |
I405 | 0.369 (17) | 0.080 (6) | 0.217 (11) | 0.020 (8) | 0.145 (11) | 0.038 (6) |
I402 | 0.231 (11) | 0.092 (6) | 0.158 (9) | −0.008 (6) | 0.050 (8) | 0.046 (6) |
Zn41 | 0.220 (19) | 0.037 (6) | 0.113 (12) | −0.021 (8) | 0.022 (12) | 0.012 (7) |
I401 | 0.233 (11) | 0.089 (5) | 0.123 (8) | 0.013 (6) | 0.020 (7) | −0.025 (5) |
I314 | 0.158 (2) | 0.0743 (14) | 0.124 (2) | 0.0063 (13) | 0.0572 (17) | 0.0194 (13) |
Zn37 | 0.111 (3) | 0.0512 (19) | 0.095 (3) | 0.0035 (17) | 0.028 (2) | 0.0031 (17) |
I313 | 0.1072 (16) | 0.0586 (11) | 0.142 (2) | −0.0004 (9) | 0.0173 (13) | −0.0191 (11) |
N301 | 0.15 (2) | 0.042 (10) | 0.116 (17) | −0.022 (11) | −0.014 (14) | 0.013 (10) |
C305 | 0.19 (4) | 0.07 (2) | 0.25 (5) | 0.01 (2) | 0.07 (4) | −0.03 (3) |
C304 | 0.12 (3) | 0.17 (4) | 0.15 (3) | 0.01 (3) | 0.00 (2) | −0.01 (3) |
C303 | 0.13 (2) | 0.058 (13) | 0.095 (17) | 0.003 (13) | 0.031 (15) | 0.013 (12) |
C302 | 0.12 (2) | 0.075 (18) | 0.23 (4) | −0.001 (17) | −0.05 (3) | −0.05 (2) |
C301 | 0.18 (4) | 0.13 (3) | 0.15 (3) | 0.02 (3) | 0.03 (3) | −0.04 (3) |
C349 | 0.172 (17) | 0.079 (12) | 0.043 (10) | 0.010 (13) | 0.039 (11) | 0.001 (8) |
C346 | 0.152 (19) | 0.12 (2) | 0.14 (2) | −0.002 (14) | 0.048 (15) | −0.061 (18) |
I404 | 0.258 (12) | 0.181 (11) | 0.123 (7) | −0.080 (8) | 0.047 (7) | 0.002 (6) |
Zn42 | 0.30 (2) | 0.067 (7) | 0.061 (7) | −0.014 (8) | 0.054 (9) | −0.024 (5) |
I403 | 0.482 (18) | 0.057 (3) | 0.067 (4) | 0.025 (6) | 0.053 (7) | 0.005 (2) |
I308 | 0.144 (8) | 0.108 (7) | 0.363 (17) | 0.004 (6) | 0.087 (9) | 0.022 (8) |
Zn34 | 0.139 (3) | 0.0491 (18) | 0.122 (3) | −0.002 (2) | 0.028 (3) | −0.0135 (19) |
I307 | 0.105 (5) | 0.075 (5) | 0.392 (17) | 0.003 (4) | 0.002 (8) | −0.064 (7) |
N317 | 0.170 (18) | 0.070 (12) | 0.099 (14) | −0.009 (11) | 0.060 (13) | 0.000 (9) |
C347 | 0.177 (19) | 0.12 (2) | 0.14 (2) | 0.017 (17) | 0.054 (16) | −0.040 (17) |
Zn46 | 0.26 (3) | 0.054 (9) | 0.061 (11) | −0.031 (14) | 0.093 (14) | −0.006 (9) |
I412 | 0.37 (3) | 0.133 (12) | 0.087 (8) | −0.164 (17) | 0.090 (12) | −0.050 (8) |
I411 | 0.29 (2) | 0.077 (8) | 0.29 (3) | 0.077 (11) | 0.21 (2) | 0.107 (13) |
I408 | 0.150 (5) | 0.0403 (14) | 0.0751 (18) | 0.0056 (17) | 0.036 (2) | 0.0059 (12) |
Zn44 | 0.139 (3) | 0.0491 (18) | 0.122 (3) | −0.002 (2) | 0.028 (3) | −0.0135 (19) |
I407 | 0.108 (3) | 0.045 (2) | 0.0737 (17) | −0.0048 (18) | 0.0204 (18) | −0.0113 (13) |
C365 | 0.170 (19) | 0.064 (10) | 0.064 (10) | 0.008 (11) | 0.049 (11) | 0.009 (7) |
C348 | 0.20 (2) | 0.072 (14) | 0.099 (16) | 0.003 (13) | 0.057 (14) | −0.014 (11) |
I417 | 0.204 (6) | 0.070 (4) | 0.084 (4) | 0.011 (3) | 0.039 (3) | 0.019 (3) |
Zn49 | 0.109 (5) | 0.052 (6) | 0.063 (7) | −0.025 (4) | 0.010 (4) | −0.005 (4) |
I418 | 0.091 (3) | 0.156 (7) | 0.114 (5) | −0.038 (3) | 0.013 (3) | 0.026 (4) |
O3A | 0.080 (15) | 0.065 (12) | 0.077 (13) | 0.012 (11) | 0.019 (11) | −0.012 (10) |
C1A | 0.15 (2) | 0.038 (12) | 0.074 (17) | −0.002 (12) | 0.050 (14) | 0.005 (11) |
O1A | 0.113 (16) | 0.051 (13) | 0.082 (16) | 0.019 (12) | 0.049 (12) | 0.033 (12) |
O2A | 0.13 (2) | 0.042 (11) | 0.076 (12) | −0.031 (12) | 0.024 (12) | 0.013 (9) |
C5A | 0.107 (15) | 0.038 (9) | 0.076 (15) | 0.007 (10) | 0.046 (10) | 0.013 (9) |
C12A | 0.077 (17) | 0.058 (11) | 0.073 (12) | 0.004 (12) | 0.007 (11) | −0.015 (9) |
C4A | 0.097 (14) | 0.035 (8) | 0.068 (13) | 0.000 (8) | 0.038 (10) | 0.003 (8) |
C6A | 0.13 (2) | 0.039 (10) | 0.078 (17) | 0.007 (11) | 0.051 (13) | 0.007 (11) |
C8A | 0.106 (19) | 0.046 (10) | 0.080 (13) | −0.012 (12) | 0.014 (13) | 0.007 (9) |
C11A | 0.10 (2) | 0.060 (11) | 0.083 (17) | 0.001 (13) | −0.006 (15) | −0.022 (11) |
C9A | 0.09 (2) | 0.048 (10) | 0.090 (17) | −0.008 (13) | −0.006 (15) | 0.007 (11) |
C14A | 0.15 (4) | 0.06 (2) | 0.13 (3) | −0.01 (2) | 0.06 (3) | 0.04 (2) |
C2A | 0.125 (19) | 0.033 (10) | 0.077 (17) | −0.014 (11) | 0.047 (13) | 0.005 (10) |
C15A | 0.11 (3) | 0.14 (4) | 0.11 (2) | 0.01 (3) | 0.06 (2) | −0.03 (2) |
C7A | 0.097 (17) | 0.038 (8) | 0.070 (12) | −0.002 (10) | 0.017 (11) | −0.002 (8) |
C13A | 0.118 (18) | 0.045 (15) | 0.10 (2) | 0.020 (12) | 0.025 (13) | 0.006 (14) |
C473 | 0.108 (10) | 0.079 (18) | 0.091 (16) | 0.006 (11) | 0.006 (10) | −0.019 (14) |
C474 | 0.108 (10) | 0.079 (18) | 0.091 (16) | 0.006 (11) | 0.006 (10) | −0.019 (14) |
C476 | 0.108 (10) | 0.079 (18) | 0.091 (16) | 0.006 (11) | 0.006 (10) | −0.019 (14) |
C477 | 0.108 (10) | 0.079 (18) | 0.091 (16) | 0.006 (11) | 0.006 (10) | −0.019 (14) |
C350 | 0.134 (13) | 0.15 (2) | 0.121 (16) | −0.029 (13) | 0.036 (12) | −0.078 (15) |
C351 | 0.140 (14) | 0.131 (18) | 0.116 (16) | −0.030 (13) | 0.043 (12) | −0.077 (14) |
C430 | 0.18 (2) | 0.057 (5) | 0.035 (4) | −0.013 (9) | 0.034 (8) | −0.010 (4) |
C429 | 0.18 (2) | 0.057 (5) | 0.035 (4) | −0.013 (9) | 0.034 (8) | −0.010 (4) |
C431 | 0.18 (2) | 0.057 (5) | 0.035 (4) | −0.013 (9) | 0.034 (8) | −0.010 (4) |
C428 | 0.18 (2) | 0.057 (5) | 0.035 (4) | −0.013 (9) | 0.034 (8) | −0.010 (4) |
C427 | 0.18 (2) | 0.057 (5) | 0.035 (4) | −0.013 (9) | 0.034 (8) | −0.010 (4) |
N411 | 0.18 (2) | 0.057 (5) | 0.035 (4) | −0.013 (9) | 0.034 (8) | −0.010 (4) |
C3A | 0.103 (16) | 0.035 (10) | 0.061 (14) | −0.007 (10) | 0.043 (10) | −0.003 (10) |
C10A | 0.10 (2) | 0.058 (13) | 0.095 (17) | −0.010 (15) | −0.015 (15) | −0.013 (11) |
Geometric parameters (Å, º) top I303—Zn32 | 2.532 (9) | C329—H329 | 0.9500 |
I416—Zn48 | 2.480 (17) | C329—C328 | 1.39 (3) |
I415—Zn48 | 2.531 (17) | C353—H353 | 0.9500 |
I306—Zn33 | 2.475 (10) | C353—C354 | 1.38 (4) |
I304—Zn32 | 2.532 (8) | C306—C303 | 1.54 (3) |
I309—Zn35 | 2.532 (5) | C355—H355 | 0.9500 |
I413—Zn47 | 2.511 (15) | C355—C356 | 1.35 (3) |
I317—Zn39 | 2.538 (11) | C375—C374 | 1.32 (3) |
I305—Zn33 | 2.552 (10) | C375—C376 | 1.46 (4) |
I310—Zn35 | 2.538 (6) | C375—C474 | 1.32 (4) |
I414—Zn47 | 2.555 (17) | C375—C476 | 1.46 (4) |
I312—Zn36 | 2.507 (7) | C339—C340 | 1.54 (4) |
I318—Zn39 | 2.530 (13) | C339—C338 | 1.37 (4) |
I302—Zn31 | 2.530 (6) | C328—H328 | 0.9500 |
I301—Zn31 | 2.528 (5) | C389—H389 | 0.9500 |
I311—Zn36 | 2.522 (7) | C389—C390 | 1.41 (4) |
Zn48—N329 | 2.08 (3) | C321—C324 | 1.45 (3) |
Zn48—N336i | 2.10 (5) | C321—C320 | 1.47 (3) |
Zn32—N306 | 2.07 (2) | C321—C322 | 1.39 (3) |
Zn32—N307 | 2.10 (2) | C364—H364 | 0.9500 |
Zn39—N330 | 2.08 (2) | C364—C365 | 1.40 (3) |
Zn39—N331 | 2.078 (18) | C401—H401 | 0.9500 |
Zn33—N305ii | 2.25 (12) | C401—C400 | 1.35 (3) |
Zn33—N411 | 2.03 (4) | C320—H320 | 0.9500 |
Zn35—N318 | 2.07 (2) | C320—C319 | 1.26 (3) |
Zn35—N319 | 2.053 (18) | C354—H354 | 0.9500 |
Zn36—N323 | 2.164 (18) | C368—H368 | 0.9500 |
Zn36—N317iii | 2.08 (2) | C368—C369 | 1.41 (3) |
Zn47—N324 | 2.10 (2) | C318—H318 | 0.9500 |
Zn47—N325 | 2.09 (2) | C403—H403 | 0.9500 |
Zn31—N335iv | 2.111 (19) | C356—H356 | 0.9500 |
Zn31—N301 | 2.012 (16) | C390—H390 | 0.9500 |
N327—C379 | 1.29 (3) | C370—C369 | 1.44 (3) |
N327—C378 | 1.33 (3) | C370—C371 | 1.45 (4) |
N303—C307 | 1.33 (3) | C358—H358 | 0.9500 |
N303—C306 | 1.30 (3) | C358—C359 | 1.37 (3) |
N334—C397 | 1.29 (2) | C407—H407 | 0.9500 |
N334—C398 | 1.40 (2) | C407—C408 | 1.35 (3) |
N322—C361 | 1.34 (2) | C323—H323 | 0.9500 |
N322—C362 | 1.33 (3) | C323—C322 | 1.38 (3) |
N332—C398 | 1.26 (2) | C359—H359 | 0.9500 |
N332—C396 | 1.40 (2) | C400—H400 | 0.9500 |
N333—C397 | 1.38 (2) | C336—H336 | 0.9500 |
N333—C396 | 1.32 (3) | C336—C335 | 1.45 (3) |
N308—C326 | 1.35 (3) | C372—H372 | 0.9500 |
N308—C324 | 1.31 (3) | C372—C371 | 1.39 (3) |
N312—C336 | 1.33 (3) | C394—H394 | 0.9500 |
N312—C332 | 1.36 (3) | C335—H335 | 0.9500 |
N312—Zn34 | 2.10 (2) | C314—H314 | 0.9500 |
N312—Zn44 | 2.12 (2) | C314—C315 | 1.40 (4) |
N312—Zn54 | 1.94 (6) | C337—H337 | 0.9500 |
N304—C307 | 1.37 (3) | C337—C338 | 1.38 (5) |
N304—C308 | 1.35 (3) | C319—H319 | 0.9500 |
N329—C384 | 1.32 (3) | C383—H383 | 0.9500 |
N329—C383 | 1.33 (3) | C366—H366 | 0.9500 |
N329—Zn38 | 2.08 (2) | C366—C367 | 1.44 (3) |
N326—C380 | 1.31 (3) | C374—H374 | 0.9500 |
N326—C378 | 1.33 (3) | C374—C373 | 1.48 (4) |
C379—N328 | 1.41 (3) | C315—H315 | 0.9500 |
C379—C381 | 1.47 (3) | C408—H408 | 0.9500 |
N302—C308 | 1.35 (3) | C322—H322 | 0.9500 |
N302—C306 | 1.30 (3) | C331—H331 | 0.9500 |
N309—C325 | 1.31 (3) | C331—C330 | 1.35 (3) |
N309—C324 | 1.33 (2) | C392—H392 | 0.9500 |
N314—C344 | 1.32 (3) | C392—C391 | 1.40 (3) |
N314—C342 | 1.31 (3) | C340—H340 | 0.9500 |
N330—C390 | 1.31 (3) | C340—C341 | 1.32 (4) |
N330—C386 | 1.30 (4) | C333—H333 | 0.9500 |
N330—Zn49 | 2.10 (2) | C333—C332 | 1.43 (3) |
N330—Zn59 | 1.98 (11) | C367—H367 | 0.9500 |
N324—C368 | 1.36 (3) | C376—H376 | 0.9500 |
N324—C372 | 1.36 (3) | C376—C377 | 1.38 (4) |
N324—Zn37 | 2.117 (18) | C332—H332 | 0.9500 |
N321—C361 | 1.30 (2) | C391—H391 | 0.9500 |
N321—C360 | 1.33 (3) | C369—H369 | 0.9500 |
N331—C395 | 1.29 (3) | C373—H373 | 0.9500 |
N331—C391 | 1.33 (3) | C371—H371 | 0.9500 |
N331—Zn49 | 2.082 (17) | C338—H338 | 0.9500 |
N331—Zn59 | 2.14 (11) | C377—H377 | 0.9500 |
N335—C402 | 1.25 (3) | C341—H341 | 0.9500 |
N335—C401 | 1.32 (3) | C330—H330 | 0.9500 |
N335—Zn41v | 2.13 (2) | C387—H387 | 0.9500 |
N315—C343 | 1.25 (3) | C387—C386 | 1.41 (4) |
N315—C342 | 1.34 (3) | C386—H386 | 0.9500 |
N318—C354 | 1.34 (3) | I316—Zn38 | 2.480 (7) |
N318—Zn45 | 2.07 (3) | Zn38—I315 | 2.537 (6) |
N318—C350 | 1.26 (4) | C345—C349 | 1.40 (4) |
N311—C329 | 1.27 (3) | C345—C346 | 1.42 (4) |
N311—C330 | 1.30 (3) | I409—Zn45 | 2.529 (17) |
N311—Zn43 | 2.19 (2) | Zn45—I410 | 2.529 (17) |
N328—C380 | 1.36 (3) | I406—Zn43 | 2.468 (12) |
N325—C373 | 1.30 (3) | Zn43—I405 | 2.544 (12) |
N325—C377 | 1.34 (3) | I402—Zn41 | 2.518 (16) |
N325—Zn37 | 2.10 (2) | Zn41—I401 | 2.515 (14) |
N325—C473 | 1.30 (4) | Zn41—N301 | 2.41 (3) |
N325—C477 | 1.34 (4) | I314—Zn37 | 2.534 (5) |
N313—C337 | 1.32 (4) | Zn37—I313 | 2.546 (5) |
N313—C341 | 1.32 (4) | N301—C305 | 1.3900 |
N313—Zn34 | 2.05 (3) | N301—C301 | 1.3900 |
N313—Zn44 | 2.07 (3) | C305—H305 | 0.9500 |
N313—Zn54 | 2.13 (15) | C305—C304 | 1.3900 |
N306—C318 | 1.28 (3) | C304—H304 | 0.9500 |
N306—C314 | 1.30 (3) | C304—C303 | 1.3900 |
N306—Zn42 | 2.08 (2) | C303—C302 | 1.3900 |
N336—C404 | 1.36 (3) | C302—H302 | 0.9500 |
N336—C408 | 1.30 (3) | C302—C301 | 1.3900 |
N336—Zn38vi | 2.104 (19) | C301—H301 | 0.9500 |
C397—C399 | 1.50 (3) | C349—H349 | 0.9500 |
N323—C366 | 1.23 (3) | C349—C348 | 1.39 (3) |
N323—Zn46 | 2.14 (2) | C346—H346 | 0.9500 |
N323—C365 | 1.32 (3) | C346—C347 | 1.47 (4) |
C343—N316 | 1.41 (3) | I404—Zn42 | 2.524 (13) |
C343—C345 | 1.50 (4) | Zn42—I403 | 2.521 (12) |
C393—C396 | 1.48 (2) | I308—Zn34 | 2.506 (13) |
C393—C394 | 1.38 (3) | Zn34—I307 | 2.552 (12) |
C393—C392 | 1.32 (3) | N317—C347 | 1.37 (4) |
N320—C362 | 1.38 (3) | N317—Zn46viii | 2.22 (3) |
N320—C360 | 1.36 (3) | N317—C348 | 1.34 (4) |
C307—C309 | 1.45 (3) | C347—H347 | 0.9500 |
C357—C360 | 1.48 (3) | Zn46—I412 | 2.524 (18) |
C357—C356 | 1.43 (3) | Zn46—I411 | 2.515 (18) |
C357—C358 | 1.33 (3) | I408—Zn44 | 2.522 (10) |
N319—C355 | 1.33 (3) | Zn44—I407 | 2.569 (10) |
N319—C359 | 1.36 (3) | I508—Zn54 | 2.516 (18) |
N319—Zn45 | 2.06 (2) | I507—Zn54 | 2.558 (19) |
C380—C388 | 1.48 (3) | C365—H365 | 0.9500 |
C385—H385 | 0.9500 | C348—H348 | 0.9500 |
C385—C381 | 1.40 (3) | I417—Zn49 | 2.541 (8) |
C385—C384 | 1.34 (3) | Zn49—I418 | 2.535 (7) |
C363—C361 | 1.42 (3) | I517—Zn59 | 2.540 (18) |
C363—C364 | 1.40 (3) | Zn59—I518 | 2.530 (19) |
C363—C367 | 1.44 (3) | O3A—C12A | 1.36 (3) |
C388—C389 | 1.36 (3) | O3A—C15A | 1.433 (19) |
C388—C387 | 1.34 (3) | C1A—H1A | 0.9500 |
C308—C316 | 1.49 (3) | C1A—C6A | 1.393 (18) |
C316—C317 | 1.32 (3) | C1A—C2A | 1.385 (18) |
C316—C315 | 1.39 (3) | O1A—H1AA | 0.8400 |
C352—C344 | 1.45 (4) | O1A—C13A | 1.425 (19) |
C352—C353 | 1.35 (4) | O2A—C8A | 1.37 (3) |
C352—C351 | 1.43 (3) | O2A—C14A | 1.441 (18) |
C381—C382 | 1.43 (3) | C5A—C4A | 1.402 (18) |
N307—C323 | 1.33 (3) | C5A—C6A | 1.380 (18) |
N307—C319 | 1.37 (3) | C5A—C13A | 1.49 (3) |
N307—Zn42 | 2.05 (2) | C12A—C11A | 1.39 (2) |
N316—C344 | 1.32 (3) | C12A—C7A | 1.398 (19) |
C309—C310 | 1.3900 | C4A—C7A | 1.50 (3) |
C309—C313 | 1.3900 | C4A—C3A | 1.385 (18) |
C310—H310 | 0.9500 | C6A—H6A | 0.9500 |
C310—C311 | 1.3900 | C8A—C9A | 1.38 (2) |
C311—H311 | 0.9500 | C8A—C7A | 1.397 (19) |
C311—N305 | 1.3900 | C11A—H11A | 0.9500 |
N305—C312 | 1.3900 | C11A—C10A | 1.39 (2) |
N305—Zn43vii | 1.853 (16) | C9A—H9A | 0.9500 |
C312—H312 | 0.9500 | C9A—C10A | 1.39 (2) |
C312—C313 | 1.3900 | C14A—H14A | 0.9800 |
C313—H313 | 0.9500 | C14A—H14B | 0.9800 |
C378—C375 | 1.51 (3) | C14A—H14C | 0.9800 |
N310—C326 | 1.31 (3) | C2A—H2A | 0.9500 |
N310—C325 | 1.35 (3) | C2A—C3A | 1.388 (18) |
C406—C405 | 1.32 (3) | C15A—H15A | 0.9800 |
C406—C398 | 1.43 (3) | C15A—H15B | 0.9800 |
C406—C407 | 1.38 (3) | C15A—H15C | 0.9800 |
C395—H395 | 0.9500 | C13A—H13A | 0.9900 |
C395—C394 | 1.37 (3) | C13A—H13B | 0.9900 |
C402—H402 | 0.9500 | C473—H473 | 0.9500 |
C402—C403 | 1.43 (3) | C473—C474 | 1.48 (4) |
C402—Zn41v | 2.59 (2) | C474—H474 | 0.9500 |
C404—H404 | 0.9500 | C476—H476 | 0.9500 |
C404—C405 | 1.38 (3) | C476—C477 | 1.38 (4) |
C384—H384 | 0.9500 | C477—H477 | 0.9500 |
C405—H405 | 0.9500 | C350—H350 | 0.9500 |
C317—H317 | 0.9500 | C350—C351 | 1.41 (4) |
C317—C318 | 1.42 (3) | C351—H351 | 0.9500 |
C362—C370 | 1.44 (3) | C430—H430 | 0.9500 |
C326—C334 | 1.48 (3) | C430—C431 | 1.35 (3) |
C382—H382 | 0.9500 | C430—N411 | 1.30 (3) |
C382—C383 | 1.40 (3) | C429—H429 | 0.9500 |
C334—C335 | 1.35 (3) | C429—C428 | 1.40 (3) |
C334—C333 | 1.41 (3) | C429—N411 | 1.28 (3) |
C327—C325 | 1.48 (3) | C431—H431 | 0.9500 |
C327—C328 | 1.39 (3) | C431—C427 | 1.41 (4) |
C327—C331 | 1.40 (3) | C428—H428 | 0.9500 |
C399—C403 | 1.41 (3) | C428—C427 | 1.40 (4) |
C399—C400 | 1.35 (3) | C3A—H3A | 0.9500 |
C342—C339 | 1.49 (4) | C10A—H10A | 0.9500 |
C325—C427 | 1.48 (3) | | |
| | | |
I416—Zn48—I415 | 118.1 (13) | C399—C403—C402 | 118 (2) |
N329—Zn48—I416 | 109.7 (12) | C399—C403—H403 | 121.2 |
N329—Zn48—I415 | 112.0 (12) | C357—C356—H356 | 120.0 |
N329—Zn48—N336i | 99.3 (14) | C355—C356—C357 | 120 (2) |
N336i—Zn48—I416 | 111.8 (14) | C355—C356—H356 | 120.0 |
N336i—Zn48—I415 | 104.2 (12) | N330—C390—C389 | 117 (3) |
I304—Zn32—I303 | 124.7 (3) | N330—C390—H390 | 121.5 |
N306—Zn32—I303 | 108.6 (8) | C389—C390—H390 | 121.5 |
N306—Zn32—I304 | 104.8 (8) | C362—C370—C369 | 127 (2) |
N306—Zn32—N307 | 100.3 (8) | C362—C370—C371 | 118 (2) |
N307—Zn32—I303 | 109.6 (7) | C369—C370—C371 | 115 (2) |
N307—Zn32—I304 | 106.1 (8) | C357—C358—H358 | 119.8 |
I318—Zn39—I317 | 124.0 (6) | C357—C358—C359 | 120 (2) |
N330—Zn39—I317 | 106.2 (8) | C359—C358—H358 | 119.8 |
N330—Zn39—I318 | 109.7 (8) | C406—C407—H407 | 118.7 |
N330—Zn39—N331 | 101.8 (8) | C408—C407—C406 | 123 (2) |
N331—Zn39—I317 | 104.9 (7) | C408—C407—H407 | 118.7 |
N331—Zn39—I318 | 108.0 (8) | N307—C323—H323 | 118.6 |
I306—Zn33—I305 | 128.3 (6) | N307—C323—C322 | 122.8 (18) |
N305ii—Zn33—I306 | 109 (5) | C322—C323—H323 | 118.6 |
N305ii—Zn33—I305 | 101 (5) | N319—C359—C358 | 123 (2) |
N411—Zn33—I306 | 98 (4) | N319—C359—H359 | 118.5 |
N411—Zn33—I305 | 118 (3) | C358—C359—H359 | 118.5 |
N411—Zn33—N305ii | 98 (5) | C399—C400—C401 | 121 (2) |
I309—Zn35—I310 | 124.8 (2) | C399—C400—H400 | 119.7 |
N318—Zn35—I309 | 105.7 (7) | C401—C400—H400 | 119.7 |
N318—Zn35—I310 | 107.9 (6) | N312—C336—H336 | 121.1 |
N319—Zn35—I309 | 108.1 (6) | N312—C336—C335 | 118 (3) |
N319—Zn35—I310 | 106.7 (7) | C335—C336—H336 | 121.1 |
N319—Zn35—N318 | 101.2 (8) | N324—C372—H372 | 120.4 |
I312—Zn36—I311 | 127.7 (2) | N324—C372—C371 | 119 (3) |
N323—Zn36—I312 | 105.0 (7) | C371—C372—H372 | 120.4 |
N323—Zn36—I311 | 108.0 (6) | C393—C394—H394 | 121.7 |
N317iii—Zn36—I312 | 110.7 (8) | C395—C394—C393 | 117 (2) |
N317iii—Zn36—I311 | 104.6 (8) | C395—C394—H394 | 121.7 |
N317iii—Zn36—N323 | 96.5 (8) | C334—C335—C336 | 122 (2) |
I413—Zn47—I414 | 123.2 (8) | C334—C335—H335 | 119.2 |
N324—Zn47—I413 | 121.0 (10) | C336—C335—H335 | 119.2 |
N324—Zn47—I414 | 94.2 (8) | N306—C314—H314 | 116.6 |
N325—Zn47—I413 | 116.8 (10) | N306—C314—C315 | 127 (2) |
N325—Zn47—I414 | 94.9 (8) | C315—C314—H314 | 116.6 |
N325—Zn47—N324 | 101.2 (10) | N313—C337—H337 | 118.5 |
I301—Zn31—I302 | 119.77 (19) | N313—C337—C338 | 123 (3) |
N335iv—Zn31—I302 | 105.4 (7) | C338—C337—H337 | 118.5 |
N335iv—Zn31—I301 | 110.5 (6) | N307—C319—H319 | 118.2 |
N301—Zn31—I302 | 106.8 (6) | C320—C319—N307 | 124 (2) |
N301—Zn31—I301 | 107.9 (7) | C320—C319—H319 | 118.2 |
N301—Zn31—N335iv | 105.6 (8) | N329—C383—C382 | 124 (2) |
C379—N327—C378 | 117.5 (18) | N329—C383—H383 | 118.1 |
C306—N303—C307 | 117 (2) | C382—C383—H383 | 118.1 |
C397—N334—C398 | 113.7 (15) | N323—C366—H366 | 119.5 |
C362—N322—C361 | 114.1 (17) | N323—C366—C367 | 121 (2) |
C398—N332—C396 | 117.8 (17) | C367—C366—H366 | 119.5 |
C396—N333—C397 | 114.3 (15) | C375—C374—H374 | 122.9 |
C324—N308—C326 | 113.6 (16) | C375—C374—C373 | 114 (3) |
C336—N312—C332 | 122 (2) | C373—C374—H374 | 122.9 |
C336—N312—Zn34 | 118.8 (19) | C316—C315—C314 | 114 (3) |
C336—N312—Zn44 | 115.6 (18) | C316—C315—H315 | 123.1 |
C336—N312—Zn54 | 110 (2) | C314—C315—H315 | 123.1 |
C332—N312—Zn34 | 118.7 (15) | N336—C408—C407 | 122 (2) |
C332—N312—Zn44 | 121.9 (15) | N336—C408—H408 | 119.1 |
C332—N312—Zn54 | 127.7 (18) | C407—C408—H408 | 119.1 |
C308—N304—C307 | 114 (2) | C321—C322—H322 | 119.4 |
C384—N329—Zn48 | 120 (2) | C323—C322—C321 | 121 (2) |
C384—N329—C383 | 119 (2) | C323—C322—H322 | 119.4 |
C384—N329—Zn38 | 126 (2) | C327—C331—H331 | 120.7 |
C383—N329—Zn48 | 120.4 (16) | C330—C331—C327 | 119 (2) |
C383—N329—Zn38 | 114.6 (15) | C330—C331—H331 | 120.7 |
C380—N326—C378 | 116.4 (19) | C393—C392—H392 | 121.4 |
N327—C379—N328 | 126.7 (16) | C393—C392—C391 | 117 (2) |
N327—C379—C381 | 121.8 (17) | C391—C392—H392 | 121.4 |
N328—C379—C381 | 112 (2) | C339—C340—H340 | 118.8 |
C306—N302—C308 | 116 (2) | C341—C340—C339 | 122 (3) |
C325—N309—C324 | 116 (2) | C341—C340—H340 | 118.8 |
C342—N314—C344 | 115 (2) | C334—C333—H333 | 120.2 |
C390—N330—Zn39 | 118 (2) | C334—C333—C332 | 120 (2) |
C390—N330—Zn49 | 119 (2) | C332—C333—H333 | 120.1 |
C390—N330—Zn59 | 136 (3) | C363—C367—C366 | 117 (2) |
C386—N330—Zn39 | 119.4 (17) | C363—C367—H367 | 121.6 |
C386—N330—C390 | 122 (2) | C366—C367—H367 | 121.6 |
C386—N330—Zn49 | 118.8 (17) | C375—C376—H376 | 120.5 |
C386—N330—Zn59 | 102 (2) | C377—C376—C375 | 119 (3) |
C368—N324—Zn47 | 101.7 (15) | C377—C376—H376 | 120.5 |
C368—N324—Zn37 | 122.3 (15) | N312—C332—C333 | 119 (2) |
C372—N324—Zn47 | 136.0 (19) | N312—C332—H332 | 120.3 |
C372—N324—C368 | 122 (2) | C333—C332—H332 | 120.3 |
C372—N324—Zn37 | 115.9 (17) | N331—C391—C392 | 123 (2) |
C361—N321—C360 | 118.3 (19) | N331—C391—H391 | 118.3 |
C395—N331—Zn39 | 126.2 (15) | C392—C391—H391 | 118.3 |
C395—N331—C391 | 116.4 (18) | C368—C369—C370 | 119 (3) |
C395—N331—Zn49 | 125.1 (15) | C368—C369—H369 | 120.3 |
C395—N331—Zn59 | 114 (3) | C370—C369—H369 | 120.3 |
C391—N331—Zn39 | 117.1 (15) | N325—C373—C374 | 122 (3) |
Zn31v—N335—Zn41v | 27.2 (4) | N325—C373—H373 | 119.1 |
C402—N335—Zn31v | 121.7 (16) | C374—C373—H373 | 119.1 |
C402—N335—C401 | 119 (2) | C370—C371—H371 | 118.7 |
C402—N335—Zn41v | 96.6 (15) | C372—C371—C370 | 123 (2) |
C401—N335—Zn31v | 118.9 (16) | C372—C371—H371 | 118.7 |
C401—N335—Zn41v | 144.2 (17) | C339—C338—C337 | 122 (3) |
C343—N315—C342 | 114 (2) | C339—C338—H338 | 119.0 |
C354—N318—Zn35 | 125 (2) | C337—C338—H338 | 119.0 |
C354—N318—Zn45 | 115 (2) | N325—C377—C376 | 118 (3) |
C350—N318—C354 | 117 (2) | N325—C377—H377 | 120.9 |
C350—N318—Zn45 | 127.2 (18) | C376—C377—H377 | 120.9 |
C329—N311—C330 | 118 (2) | N313—C341—C340 | 120 (3) |
C329—N311—Zn43 | 127 (2) | N313—C341—H341 | 119.8 |
C330—N311—Zn43 | 114.3 (18) | C340—C341—H341 | 119.8 |
C380—N328—C379 | 108 (2) | N311—C330—C331 | 124 (2) |
C373—N325—Zn47 | 106 (2) | N311—C330—H330 | 118.2 |
C373—N325—C377 | 123 (3) | C331—C330—H330 | 118.2 |
C377—N325—Zn47 | 130 (2) | C388—C387—H387 | 119.8 |
C473—N325—Zn37 | 121 (2) | C388—C387—C386 | 120 (3) |
C473—N325—C477 | 122 (3) | C386—C387—H387 | 119.8 |
C477—N325—Zn37 | 114 (2) | N330—C386—C387 | 121 (3) |
C337—N313—C341 | 121 (3) | N330—C386—H386 | 119.7 |
C337—N313—Zn34 | 119.2 (19) | C387—C386—H386 | 119.7 |
C337—N313—Zn44 | 121.7 (19) | N329—Zn38—N336i | 99.0 (7) |
C337—N313—Zn54 | 129 (2) | N329—Zn38—I316 | 108.2 (7) |
C341—N313—Zn34 | 120 (2) | N329—Zn38—I315 | 107.8 (7) |
C341—N313—Zn44 | 117 (2) | N336i—Zn38—I316 | 104.4 (7) |
C341—N313—Zn54 | 110 (2) | N336i—Zn38—I315 | 108.1 (7) |
C318—N306—Zn32 | 126 (2) | I316—Zn38—I315 | 126.1 (4) |
C318—N306—C314 | 118 (2) | C349—C345—C343 | 125 (3) |
C318—N306—Zn42 | 119 (2) | C349—C345—C346 | 118 (3) |
C314—N306—Zn32 | 116.1 (16) | C346—C345—C343 | 117 (3) |
C314—N306—Zn42 | 123.5 (16) | N318—Zn45—I409 | 110.7 (11) |
Zn48vi—N336—Zn38vi | 5.9 (7) | N318—Zn45—I410 | 111.4 (12) |
C404—N336—Zn48vi | 122.2 (14) | N319—Zn45—N318 | 101.0 (11) |
C404—N336—Zn38vi | 118.9 (14) | N319—Zn45—I409 | 102.0 (9) |
C408—N336—Zn48vi | 117.8 (15) | N319—Zn45—I410 | 111.5 (13) |
C408—N336—C404 | 118.5 (18) | I409—Zn45—I410 | 118.4 (9) |
C408—N336—Zn38vi | 122.0 (14) | N311—Zn43—I406 | 105.6 (13) |
N334—C397—N333 | 127 (2) | N311—Zn43—I405 | 102.2 (12) |
N334—C397—C399 | 118.5 (15) | N305ii—Zn43—N311 | 100 (5) |
N333—C397—C399 | 114.2 (16) | N305ii—Zn43—I406 | 108 (6) |
C366—N323—Zn36 | 114.2 (16) | N305ii—Zn43—I405 | 107 (7) |
C366—N323—Zn46 | 125.2 (18) | I406—Zn43—I405 | 129.5 (7) |
C366—N323—C365 | 125 (2) | N335iv—Zn41—C402iv | 28.6 (7) |
C365—N323—Zn36 | 119.5 (15) | N335iv—Zn41—I402 | 120.1 (9) |
C365—N323—Zn46 | 107.0 (17) | N335iv—Zn41—I401 | 100.3 (8) |
N315—C343—N316 | 128 (2) | N335iv—Zn41—N301 | 92.4 (10) |
N315—C343—C345 | 120 (2) | I401—Zn41—I402 | 120.8 (7) |
N316—C343—C345 | 111 (3) | N301—Zn41—C402iv | 99.8 (9) |
C394—C393—C396 | 117.6 (18) | N301—Zn41—I402 | 127.5 (9) |
C392—C393—C396 | 120.8 (18) | N301—Zn41—I401 | 88.0 (8) |
C392—C393—C394 | 121.2 (19) | N324—Zn37—I314 | 106.7 (6) |
C360—N320—C362 | 111.8 (17) | N324—Zn37—I313 | 110.6 (6) |
N303—C307—N304 | 123 (2) | N325—Zn37—N324 | 100.3 (8) |
N303—C307—C309 | 118.4 (19) | N325—Zn37—I314 | 111.8 (6) |
N304—C307—C309 | 118 (2) | N325—Zn37—I313 | 103.8 (6) |
C356—C357—C360 | 117.7 (19) | I314—Zn37—I313 | 121.71 (17) |
C358—C357—C360 | 125 (2) | C305—N301—Zn31 | 117.5 (12) |
C358—C357—C356 | 117.0 (19) | C305—N301—Zn41 | 96.2 (11) |
C355—N319—Zn35 | 121.7 (16) | C305—N301—C301 | 120.0 |
C355—N319—C359 | 117 (2) | C301—N301—Zn31 | 122.5 (12) |
C355—N319—Zn45 | 130.2 (17) | C301—N301—Zn41 | 142.3 (11) |
C359—N319—Zn35 | 121.3 (15) | N301—C305—H305 | 120.0 |
C359—N319—Zn45 | 112.1 (16) | C304—C305—N301 | 120.0 |
N326—C380—N328 | 128 (2) | C304—C305—H305 | 120.0 |
N326—C380—C388 | 116 (2) | C305—C304—H304 | 120.0 |
N328—C380—C388 | 115 (2) | C303—C304—C305 | 120.0 |
C381—C385—H385 | 118.5 | C303—C304—H304 | 120.0 |
C384—C385—H385 | 118.5 | C304—C303—C306 | 120.9 (17) |
C384—C385—C381 | 123 (2) | C304—C303—C302 | 120.0 |
C361—C363—C367 | 118.0 (18) | C302—C303—C306 | 119.1 (16) |
C364—C363—C361 | 124.5 (18) | C303—C302—H302 | 120.0 |
C364—C363—C367 | 117 (2) | C301—C302—C303 | 120.0 |
C389—C388—C380 | 122 (2) | C301—C302—H302 | 120.0 |
C387—C388—C380 | 122 (3) | N301—C301—H301 | 120.0 |
C387—C388—C389 | 116 (2) | C302—C301—N301 | 120.0 |
N304—C308—C316 | 116 (2) | C302—C301—H301 | 120.0 |
N302—C308—N304 | 124 (2) | C345—C349—H349 | 118.2 |
N302—C308—C316 | 120 (2) | C348—C349—C345 | 124 (3) |
C317—C316—C308 | 123 (2) | C348—C349—H349 | 118.2 |
C317—C316—C315 | 118 (2) | C345—C346—H346 | 121.8 |
C315—C316—C308 | 118 (3) | C345—C346—C347 | 116 (3) |
C353—C352—C344 | 124 (2) | C347—C346—H346 | 121.8 |
C353—C352—C351 | 116 (2) | N306—Zn42—I404 | 109.3 (9) |
C351—C352—C344 | 119 (3) | N306—Zn42—I403 | 107.8 (8) |
C385—C381—C379 | 125.2 (18) | N307—Zn42—N306 | 101.4 (9) |
C385—C381—C382 | 116 (2) | N307—Zn42—I404 | 111.1 (10) |
C382—C381—C379 | 119 (2) | N307—Zn42—I403 | 100.5 (8) |
C323—N307—Zn32 | 121.7 (15) | I403—Zn42—I404 | 124.2 (6) |
C323—N307—C319 | 117 (2) | N312—Zn34—I308 | 107.8 (8) |
C323—N307—Zn42 | 116.0 (15) | N312—Zn34—I307 | 110.8 (8) |
C319—N307—Zn32 | 121.3 (17) | N313—Zn34—N312 | 103.3 (10) |
C319—N307—Zn42 | 126.2 (17) | N313—Zn34—I308 | 105.1 (8) |
C344—N316—C343 | 110 (3) | N313—Zn34—I307 | 106.8 (8) |
C310—C309—C307 | 118.7 (15) | I308—Zn34—I307 | 121.4 (7) |
C310—C309—C313 | 120.0 | Zn36viii—N317—Zn46viii | 28.3 (6) |
C313—C309—C307 | 121.1 (15) | C347—N317—Zn36viii | 119 (2) |
C309—C310—H310 | 120.0 | C347—N317—Zn46viii | 91 (2) |
C309—C310—C311 | 120.0 | C348—N317—Zn36viii | 119 (2) |
C311—C310—H310 | 120.0 | C348—N317—C347 | 121 (3) |
C310—C311—H311 | 120.0 | C348—N317—Zn46viii | 147 (2) |
N305—C311—C310 | 120.0 | C346—C347—H347 | 119.2 |
N305—C311—H311 | 120.0 | N317—C347—C346 | 122 (3) |
C311—N305—Zn33vii | 120.6 (9) | N317—C347—H347 | 119.2 |
C311—N305—C312 | 120.0 | N323—Zn46—N317iii | 93.1 (9) |
C311—N305—Zn43vii | 117.2 (10) | N323—Zn46—I412 | 96.6 (9) |
C312—N305—Zn33vii | 118.9 (8) | N323—Zn46—I411 | 117.5 (10) |
C312—N305—Zn43vii | 122.7 (10) | N317iii—Zn46—I412 | 87.0 (10) |
N305—C312—H312 | 120.0 | N317iii—Zn46—I411 | 126.2 (11) |
C313—C312—N305 | 120.0 | I411—Zn46—I412 | 127.4 (10) |
C313—C312—H312 | 120.0 | N312—Zn44—I408 | 105.1 (7) |
C309—C313—H313 | 120.0 | N312—Zn44—I407 | 110.2 (7) |
C312—C313—C309 | 120.0 | N313—Zn44—N312 | 102.4 (9) |
C312—C313—H313 | 120.0 | N313—Zn44—I408 | 109.6 (8) |
N327—C378—C375 | 118.3 (19) | N313—Zn44—I407 | 106.9 (7) |
N326—C378—N327 | 122 (2) | I408—Zn44—I407 | 121.1 (5) |
N326—C378—C375 | 119.3 (18) | N312—Zn54—N313 | 106 (6) |
C326—N310—C325 | 114 (2) | N312—Zn54—I508 | 121 (2) |
C405—C406—C398 | 124 (2) | N312—Zn54—I507 | 113 (2) |
C405—C406—C407 | 113.0 (18) | N313—Zn54—I508 | 91 (4) |
C407—C406—C398 | 123 (2) | N313—Zn54—I507 | 76 (3) |
N331—C395—H395 | 117.5 | I508—Zn54—I507 | 126 (3) |
N331—C395—C394 | 125 (2) | N323—C365—C364 | 119 (2) |
C394—C395—H395 | 117.5 | N323—C365—H365 | 120.3 |
N322—C361—C363 | 117.0 (17) | C364—C365—H365 | 120.3 |
N321—C361—N322 | 124.3 (19) | C349—C348—H348 | 120.3 |
N321—C361—C363 | 118.5 (16) | N317—C348—C349 | 119 (3) |
N335—C402—H402 | 118.7 | N317—C348—H348 | 120.3 |
N335—C402—C403 | 123 (2) | N330—Zn49—I417 | 104.9 (7) |
N335—C402—Zn41v | 54.8 (12) | N330—Zn49—I418 | 108.4 (7) |
C403—C402—H402 | 118.7 | N331—Zn49—N330 | 101.0 (7) |
C403—C402—Zn41v | 172 (2) | N331—Zn49—I417 | 107.2 (7) |
N336—C404—H404 | 121.0 | N331—Zn49—I418 | 107.6 (8) |
N336—C404—C405 | 118 (2) | I418—Zn49—I417 | 125.2 (4) |
C405—C404—H404 | 121.0 | N330—Zn59—N331 | 103 (3) |
N329—C384—C385 | 121 (3) | N330—Zn59—I517 | 109 (4) |
N329—C384—H384 | 119.3 | N330—Zn59—I518 | 109 (4) |
C385—C384—H384 | 119.3 | N331—Zn59—I517 | 119 (5) |
C406—C405—C404 | 125 (2) | N331—Zn59—I518 | 92 (3) |
C406—C405—H405 | 117.5 | I518—Zn59—I517 | 123 (3) |
C404—C405—H405 | 117.5 | C12A—O3A—C15A | 119 (3) |
C316—C317—H317 | 118.7 | C6A—C1A—H1A | 119.9 |
C316—C317—C318 | 123 (2) | C2A—C1A—H1A | 119.9 |
C318—C317—H317 | 118.7 | C2A—C1A—C6A | 120 (2) |
N322—C362—N320 | 126.6 (19) | C13A—O1A—H1AA | 109.5 |
N322—C362—C370 | 118 (2) | C8A—O2A—C14A | 116 (3) |
N320—C362—C370 | 115 (2) | C4A—C5A—C13A | 121 (2) |
N308—C326—C334 | 117 (2) | C6A—C5A—C4A | 119.0 (19) |
N310—C326—N308 | 126 (2) | C6A—C5A—C13A | 120 (2) |
N310—C326—C334 | 116 (2) | O3A—C12A—C11A | 122 (2) |
C381—C382—H382 | 121.6 | O3A—C12A—C7A | 115 (2) |
C383—C382—C381 | 117 (2) | C11A—C12A—C7A | 123 (2) |
C383—C382—H382 | 121.6 | C5A—C4A—C7A | 121 (2) |
N314—C344—C352 | 117 (2) | C3A—C4A—C5A | 119.7 (18) |
N314—C344—N316 | 127 (3) | C3A—C4A—C7A | 118 (2) |
N316—C344—C352 | 116 (3) | C1A—C6A—H6A | 119.6 |
C335—C334—C326 | 117.4 (19) | C5A—C6A—C1A | 121 (2) |
C335—C334—C333 | 118 (2) | C5A—C6A—H6A | 119.6 |
C333—C334—C326 | 125 (2) | O2A—C8A—C9A | 124 (2) |
C328—C327—C325 | 120.0 (19) | O2A—C8A—C7A | 115 (2) |
C328—C327—C331 | 118 (2) | C9A—C8A—C7A | 120.0 (15) |
C331—C327—C325 | 122 (2) | C12A—C11A—H11A | 121.1 |
C403—C399—C397 | 119.6 (17) | C10A—C11A—C12A | 117.8 (19) |
C400—C399—C397 | 124.4 (18) | C10A—C11A—H11A | 121.1 |
C400—C399—C403 | 116 (2) | C8A—C9A—H9A | 119.2 |
N314—C342—N315 | 125 (3) | C8A—C9A—C10A | 121.6 (17) |
N314—C342—C339 | 121 (2) | C10A—C9A—H9A | 119.2 |
N315—C342—C339 | 114 (2) | O2A—C14A—H14A | 109.5 |
N309—C325—N310 | 124 (2) | O2A—C14A—H14B | 109.5 |
N309—C325—C327 | 121 (2) | O2A—C14A—H14C | 109.5 |
N309—C325—C427 | 122 (3) | H14A—C14A—H14B | 109.5 |
N310—C325—C327 | 115 (2) | H14A—C14A—H14C | 109.5 |
N310—C325—C427 | 114 (3) | H14B—C14A—H14C | 109.5 |
N311—C329—H329 | 117.0 | C1A—C2A—H2A | 120.6 |
N311—C329—C328 | 126 (2) | C1A—C2A—C3A | 119 (2) |
C328—C329—H329 | 117.0 | C3A—C2A—H2A | 120.6 |
C352—C353—H353 | 118.6 | O3A—C15A—H15A | 109.5 |
C352—C353—C354 | 123 (2) | O3A—C15A—H15B | 109.5 |
C354—C353—H353 | 118.6 | O3A—C15A—H15C | 109.5 |
N303—C306—N302 | 126 (3) | H15A—C15A—H15B | 109.5 |
N303—C306—C303 | 119 (2) | H15A—C15A—H15C | 109.5 |
N302—C306—C303 | 115 (2) | H15B—C15A—H15C | 109.5 |
N319—C355—H355 | 118.7 | C12A—C7A—C4A | 124 (2) |
N319—C355—C356 | 123 (2) | C8A—C7A—C12A | 117.3 (18) |
C356—C355—H355 | 118.7 | C8A—C7A—C4A | 118 (2) |
C374—C375—C378 | 118 (2) | O1A—C13A—C5A | 113 (3) |
C374—C375—C376 | 121 (3) | O1A—C13A—H13A | 109.0 |
C376—C375—C378 | 120 (2) | O1A—C13A—H13B | 109.0 |
C474—C375—C378 | 118 (2) | C5A—C13A—H13A | 109.0 |
C474—C375—C476 | 122 (3) | C5A—C13A—H13B | 109.0 |
C476—C375—C378 | 120 (2) | H13A—C13A—H13B | 107.8 |
C342—C339—C340 | 122 (2) | N325—C473—H473 | 118.8 |
C338—C339—C342 | 127 (3) | N325—C473—C474 | 122 (3) |
C338—C339—C340 | 111 (3) | C474—C473—H473 | 118.8 |
N334—C398—C406 | 117.6 (17) | C375—C474—C473 | 114 (3) |
N332—C398—N334 | 124.5 (17) | C375—C474—H474 | 123.0 |
N332—C398—C406 | 117.8 (19) | C473—C474—H474 | 123.0 |
C327—C328—H328 | 122.6 | C375—C476—H476 | 120.7 |
C329—C328—C327 | 115 (2) | C477—C476—C375 | 119 (3) |
C329—C328—H328 | 122.6 | C477—C476—H476 | 120.7 |
C388—C389—H389 | 118.3 | N325—C477—C476 | 118 (3) |
C388—C389—C390 | 123 (2) | N325—C477—H477 | 120.8 |
C390—C389—H389 | 118.3 | C476—C477—H477 | 120.8 |
C324—C321—C320 | 122.9 (19) | N318—C350—H350 | 116.6 |
C322—C321—C324 | 125 (2) | N318—C350—C351 | 127 (3) |
C322—C321—C320 | 112 (2) | C351—C350—H350 | 116.6 |
N308—C324—N309 | 125.5 (18) | C352—C351—H351 | 122.6 |
N308—C324—C321 | 116.3 (17) | C350—C351—C352 | 115 (3) |
N309—C324—C321 | 118.0 (18) | C350—C351—H351 | 122.6 |
C363—C364—H364 | 120.1 | C431—C430—H430 | 117.5 |
C363—C364—C365 | 120 (2) | N411—C430—H430 | 117.5 |
C365—C364—H364 | 120.1 | N411—C430—C431 | 125 (3) |
N335—C401—H401 | 118.3 | C428—C429—H429 | 118.0 |
N335—C401—C400 | 123 (2) | N411—C429—H429 | 118.0 |
C400—C401—H401 | 118.3 | N411—C429—C428 | 124 (4) |
C321—C320—H320 | 118.3 | C430—C431—H431 | 121.7 |
C319—C320—C321 | 123 (2) | C430—C431—C427 | 117 (3) |
C319—C320—H320 | 118.3 | C427—C431—H431 | 121.7 |
N318—C354—C353 | 121 (3) | C429—C428—H428 | 123.2 |
N318—C354—H354 | 119.6 | C429—C428—C427 | 114 (3) |
C353—C354—H354 | 119.6 | C427—C428—H428 | 123.2 |
N324—C368—H368 | 119.5 | C431—C427—C325 | 122 (3) |
N324—C368—C369 | 121 (2) | C428—C427—C325 | 120 (3) |
C369—C368—H368 | 119.5 | C428—C427—C431 | 116 (4) |
N306—C318—C317 | 119 (3) | C430—N411—Zn33 | 121 (4) |
N306—C318—H318 | 120.3 | C429—N411—Zn33 | 121 (4) |
C317—C318—H318 | 120.3 | C429—N411—C430 | 117 (3) |
N321—C360—N320 | 124.4 (19) | C4A—C3A—C2A | 121 (2) |
N321—C360—C357 | 120 (2) | C4A—C3A—H3A | 119.5 |
N320—C360—C357 | 115.3 (19) | C2A—C3A—H3A | 119.5 |
N332—C396—C393 | 119.9 (18) | C11A—C10A—H10A | 120.0 |
N333—C396—N332 | 122.6 (16) | C9A—C10A—C11A | 120.0 (16) |
N333—C396—C393 | 117.5 (16) | C9A—C10A—H10A | 120.0 |
C402—C403—H403 | 121.2 | | |
| | | |
Zn48—N329—C384—C385 | −171 (2) | C355—N319—C359—C358 | 0 (4) |
Zn48—N329—C383—C382 | 176 (2) | C375—C374—C373—N325 | 11 (6) |
Zn48vi—N336—C404—C405 | −165 (2) | C375—C376—C377—N325 | 8 (6) |
Zn48vi—N336—C408—C407 | 174 (3) | C375—C476—C477—N325 | 9 (9) |
Zn32—N306—C318—C317 | −174.7 (15) | C339—C340—C341—N313 | 9 (7) |
Zn32—N306—C314—C315 | 177 (2) | C398—N334—C397—N333 | −4 (4) |
Zn32—N307—C323—C322 | −172 (2) | C398—N334—C397—C399 | 170 (2) |
Zn32—N307—C319—C320 | 175 (3) | C398—N332—C396—N333 | 0 (4) |
Zn39—N330—C390—C389 | −179.5 (18) | C398—N332—C396—C393 | 177 (2) |
Zn39—N330—C386—C387 | −177 (3) | C398—C406—C405—C404 | −172 (3) |
Zn39—N331—C395—C394 | 172 (2) | C398—C406—C407—C408 | −179 (3) |
Zn39—N331—C391—C392 | −173 (2) | C328—C327—C325—N309 | 8 (7) |
Zn33vii—N305—C312—C313 | −172.0 (10) | C328—C327—C325—N310 | −176 (4) |
Zn35—N318—C354—C353 | 177 (2) | C328—C327—C331—C330 | 6 (8) |
Zn35—N319—C355—C356 | 175 (2) | C389—C388—C387—C386 | 3 (5) |
Zn35—N319—C359—C358 | −176 (2) | C321—C320—C319—N307 | −5 (6) |
Zn36—N323—C366—C367 | 174 (3) | C324—N308—C326—N310 | 0 (4) |
Zn36—N323—C365—C364 | −169 (2) | C324—N308—C326—C334 | −174 (2) |
Zn36viii—N317—C347—C346 | 178 (3) | C324—N309—C325—N310 | 1 (4) |
Zn36viii—N317—C348—C349 | −173.6 (18) | C324—N309—C325—C327 | 175 (4) |
Zn47—N324—C368—C369 | 170 (2) | C324—N309—C325—C427 | −173 (8) |
Zn47—N324—C372—C371 | −176 (2) | C324—C321—C320—C319 | −179 (3) |
Zn47—N325—C373—C374 | 180 (4) | C324—C321—C322—C323 | −177 (3) |
Zn47—N325—C377—C376 | 171 (3) | C364—C363—C361—N322 | −179 (3) |
Zn31v—N335—C402—C403 | −178 (2) | C364—C363—C361—N321 | −4 (4) |
Zn31v—N335—C401—C400 | 172 (2) | C364—C363—C367—C366 | 7 (4) |
Zn31—N301—C305—C304 | 179.8 (11) | C401—N335—C402—C403 | −5 (5) |
Zn31—N301—C301—C302 | −179.8 (12) | C401—N335—C402—Zn41v | −176 (3) |
N327—C379—N328—C380 | −4 (3) | C320—C321—C324—N308 | −177 (3) |
N327—C379—C381—C385 | 168 (2) | C320—C321—C324—N309 | 8 (4) |
N327—C379—C381—C382 | −12 (3) | C320—C321—C322—C323 | −3 (4) |
N327—C378—C375—C374 | 25 (4) | C354—N318—C350—C351 | 10 (6) |
N327—C378—C375—C376 | −148 (3) | C368—N324—C372—C371 | −6 (5) |
N327—C378—C375—C474 | −1 (5) | C318—N306—C314—C315 | −7 (4) |
N327—C378—C375—C476 | −179 (4) | C360—N321—C361—N322 | −4 (4) |
N303—C307—C309—C310 | −8 (2) | C360—N321—C361—C363 | −179 (2) |
N303—C307—C309—C313 | 176.7 (14) | C360—N320—C362—N322 | 3 (4) |
N303—C306—C303—C304 | −160.0 (18) | C360—N320—C362—C370 | −173 (2) |
N303—C306—C303—C302 | 18 (3) | C360—C357—C356—C355 | 176 (3) |
N334—C397—C399—C403 | 15 (4) | C360—C357—C358—C359 | −177 (3) |
N334—C397—C399—C400 | −167 (3) | C396—N332—C398—N334 | −1 (4) |
N322—C362—C370—C369 | −174 (3) | C396—N332—C398—C406 | −180 (2) |
N322—C362—C370—C371 | 8 (4) | C396—N333—C397—N334 | 3 (4) |
N333—C397—C399—C403 | −171 (2) | C396—N333—C397—C399 | −171 (2) |
N333—C397—C399—C400 | 8 (4) | C396—C393—C394—C395 | 176 (2) |
N308—C326—C334—C335 | −176 (3) | C396—C393—C392—C391 | −176 (3) |
N308—C326—C334—C333 | 7 (4) | C403—C399—C400—C401 | −10 (4) |
N312—C336—C335—C334 | 14 (5) | C356—C357—C360—N321 | 4 (4) |
N304—C307—C309—C310 | 174.7 (14) | C356—C357—C360—N320 | −178 (3) |
N304—C307—C309—C313 | −1 (2) | C356—C357—C358—C359 | −2 (4) |
N304—C308—C316—C317 | −6 (3) | C390—N330—C386—C387 | 9 (5) |
N304—C308—C316—C315 | −174 (2) | C358—C357—C360—N321 | 179 (3) |
N326—C380—C388—C389 | 159 (2) | C358—C357—C360—N320 | −3 (4) |
N326—C380—C388—C387 | −27 (4) | C358—C357—C356—C355 | 0 (4) |
N326—C378—C375—C374 | −159 (4) | C407—C406—C405—C404 | 8 (5) |
N326—C378—C375—C376 | 28 (4) | C407—C406—C398—N334 | 2 (4) |
N326—C378—C375—C474 | 175 (5) | C407—C406—C398—N332 | −180 (3) |
N326—C378—C375—C476 | −2 (5) | C323—N307—C319—C320 | 1 (5) |
C379—N327—C378—N326 | 4 (3) | C359—N319—C355—C356 | −2 (4) |
C379—N327—C378—C375 | −179.5 (17) | C400—C399—C403—C402 | 4 (4) |
C379—N328—C380—N326 | 2 (3) | C336—N312—C332—C333 | 3 (5) |
C379—N328—C380—C388 | −177.3 (16) | C372—N324—C368—C369 | −3 (4) |
C379—C381—C382—C383 | −173 (2) | C394—C393—C396—N332 | 10 (4) |
N302—C308—C316—C317 | −178 (2) | C394—C393—C396—N333 | −173 (2) |
N302—C308—C316—C315 | 13 (3) | C394—C393—C392—C391 | −4 (4) |
N302—C306—C303—C304 | 23 (3) | C335—C334—C333—C332 | −3 (5) |
N302—C306—C303—C302 | −158.6 (18) | C314—N306—C318—C317 | 10 (3) |
N309—C325—C427—C431 | 173 (8) | C337—N313—C341—C340 | −8 (7) |
N309—C325—C427—C428 | 10 (14) | C319—N307—C323—C322 | 2 (5) |
N314—C342—C339—C340 | 14 (4) | C383—N329—C384—C385 | 4 (3) |
N314—C342—C339—C338 | −165 (3) | C366—N323—C365—C364 | 0 (5) |
N324—C368—C369—C370 | 12 (4) | C374—C375—C376—C377 | 5 (6) |
N324—C372—C371—C370 | 6 (6) | C315—C316—C317—C318 | −11 (3) |
N331—C395—C394—C393 | −1 (4) | C408—N336—C404—C405 | 1 (4) |
N335—C402—C403—C399 | 4 (5) | C322—C321—C324—N308 | −3 (4) |
N335—C401—C400—C399 | 9 (5) | C322—C321—C324—N309 | −178 (3) |
N315—C343—N316—C344 | −8 (3) | C322—C321—C320—C319 | 6 (5) |
N315—C343—C345—C349 | 165 (2) | C331—C327—C325—N309 | −166 (4) |
N315—C343—C345—C346 | −16 (4) | C331—C327—C325—N310 | 9 (7) |
N315—C342—C339—C340 | −166 (3) | C331—C327—C328—C329 | −11 (8) |
N315—C342—C339—C338 | 14 (5) | C392—C393—C396—N332 | −177 (3) |
N318—C350—C351—C352 | −13 (6) | C392—C393—C396—N333 | 0 (4) |
N311—C329—C328—C327 | 10 (9) | C392—C393—C394—C395 | 4 (4) |
N328—C379—C381—C385 | −11 (3) | C340—C339—C338—C337 | 0 (6) |
N328—C379—C381—C382 | 169 (2) | C333—C334—C335—C336 | −6 (5) |
N328—C380—C388—C389 | −21 (3) | C367—C363—C361—N322 | 9 (4) |
N328—C380—C388—C387 | 153 (3) | C367—C363—C361—N321 | −176 (2) |
N325—C473—C474—C375 | −10 (9) | C367—C363—C364—C365 | −4 (4) |
N313—C337—C338—C339 | 1 (7) | C376—C375—C374—C373 | −14 (6) |
N306—C314—C315—C316 | −5 (5) | C332—N312—C336—C335 | −12 (5) |
N336—C404—C405—C406 | −9 (5) | C391—N331—C395—C394 | −1 (4) |
C397—N334—C398—N332 | 3 (4) | C369—C370—C371—C372 | 3 (5) |
C397—N334—C398—C406 | −178 (2) | C373—N325—C377—C376 | −11 (6) |
C397—N333—C396—N332 | −1 (3) | C371—C370—C369—C368 | −11 (4) |
C397—N333—C396—C393 | −177 (2) | C338—C339—C340—C341 | −5 (6) |
C397—C399—C403—C402 | −178 (2) | C377—N325—C373—C374 | 1 (6) |
C397—C399—C400—C401 | 172 (3) | C341—N313—C337—C338 | 3 (7) |
N323—C366—C367—C363 | −8 (5) | C330—N311—C329—C328 | −3 (8) |
C343—N315—C342—N314 | 4 (3) | C387—C388—C389—C390 | 0 (4) |
C343—N315—C342—C339 | −176 (2) | C386—N330—C390—C389 | −6 (4) |
C343—N316—C344—N314 | 11 (3) | Zn38—N329—C384—C385 | −171.9 (17) |
C343—N316—C344—C352 | −175.4 (19) | Zn38—N329—C383—C382 | 178 (2) |
C343—C345—C349—C348 | 179 (2) | Zn38vi—N336—C404—C405 | −171 (2) |
C343—C345—C346—C347 | −175 (3) | Zn38vi—N336—C408—C407 | 178 (3) |
C393—C392—C391—N331 | 1 (5) | C345—C343—N316—C344 | 170 (2) |
N320—C362—C370—C369 | 2 (4) | C345—C349—C348—N317 | −1 (4) |
N320—C362—C370—C371 | −175 (3) | C345—C346—C347—N317 | −7 (5) |
C307—N303—C306—N302 | −1 (3) | Zn45—N318—C354—C353 | −178 (2) |
C307—N303—C306—C303 | −177.7 (18) | Zn45—N318—C350—C351 | −175 (3) |
C307—N304—C308—N302 | −2 (3) | Zn45—N319—C355—C356 | 167 (2) |
C307—N304—C308—C316 | −174.4 (17) | Zn45—N319—C359—C358 | −170 (3) |
C307—C309—C310—C311 | −175.3 (15) | Zn43—N311—C329—C328 | −176 (5) |
C307—C309—C313—C312 | 175.2 (16) | Zn43—N311—C330—C331 | 171 (3) |
C357—C358—C359—N319 | 1 (5) | Zn43vii—N305—C312—C313 | −175.1 (12) |
N319—C355—C356—C357 | 1 (5) | Zn41v—N335—C402—C403 | 171 (3) |
C380—N326—C378—N327 | −6 (3) | Zn41v—N335—C401—C400 | −174 (3) |
C380—N326—C378—C375 | 178.1 (19) | Zn41—N301—C305—C304 | −168.9 (9) |
C380—C388—C389—C390 | 174 (2) | Zn41—N301—C301—C302 | 161.7 (16) |
C380—C388—C387—C386 | −171 (3) | Zn37—N324—C368—C369 | 173 (2) |
C385—C381—C382—C383 | 7 (4) | Zn37—N324—C372—C371 | 178 (3) |
C363—C364—C365—N323 | 0 (4) | Zn37—N325—C473—C474 | 177 (5) |
C388—C389—C390—N330 | 1 (4) | Zn37—N325—C477—C476 | −178 (5) |
C388—C387—C386—N330 | −8 (6) | N301—C305—C304—C303 | 0.0 |
C308—N304—C307—N303 | −2 (3) | C305—N301—C301—C302 | 0.0 |
C308—N304—C307—C309 | 175.3 (16) | C305—C304—C303—C306 | 178.4 (17) |
C308—N302—C306—N303 | −2 (3) | C305—C304—C303—C302 | 0.0 |
C308—N302—C306—C303 | 174.4 (17) | C304—C303—C302—C301 | 0.0 |
C308—C316—C317—C318 | −179.8 (19) | C303—C302—C301—N301 | 0.0 |
C308—C316—C315—C314 | −178 (2) | C301—N301—C305—C304 | 0.0 |
C316—C317—C318—N306 | −1 (3) | C349—C345—C346—C347 | 4 (5) |
C352—C353—C354—N318 | 0 (4) | C346—C345—C349—C348 | 0 (4) |
C381—C379—N328—C380 | 175.0 (17) | Zn42—N306—C318—C317 | −172.3 (16) |
C381—C385—C384—N329 | −4 (3) | Zn42—N306—C314—C315 | 175 (2) |
C381—C382—C383—N329 | −7 (4) | Zn42—N307—C323—C322 | −167 (3) |
N307—C323—C322—C321 | 0 (5) | Zn42—N307—C319—C320 | 169 (3) |
N316—C343—C345—C349 | −13 (3) | Zn34—N312—C336—C335 | 175 (2) |
N316—C343—C345—C346 | 167 (3) | Zn34—N312—C332—C333 | 176 (2) |
C309—C310—C311—N305 | 0.0 | Zn34—N313—C337—C338 | 175 (4) |
C310—C309—C313—C312 | 0.0 | Zn34—N313—C341—C340 | 180 (4) |
C310—C311—N305—Zn33vii | 171.9 (10) | C347—N317—C348—C349 | −2 (4) |
C310—C311—N305—C312 | 0.0 | Zn46—N323—C366—C367 | −156 (2) |
C310—C311—N305—Zn43vii | 175.4 (11) | Zn46—N323—C365—C364 | 163 (2) |
C311—N305—C312—C313 | 0.0 | Zn46viii—N317—C347—C346 | 178 (3) |
N305—C312—C313—C309 | 0.0 | Zn46viii—N317—C348—C349 | −168 (2) |
C313—C309—C310—C311 | 0.0 | Zn44—N312—C336—C335 | 174 (2) |
C378—N327—C379—N328 | 1 (3) | Zn44—N312—C332—C333 | 176 (2) |
C378—N327—C379—C381 | −177.7 (17) | Zn44—N313—C337—C338 | 173 (3) |
C378—N326—C380—N328 | 2 (3) | Zn44—N313—C341—C340 | −178 (4) |
C378—N326—C380—C388 | −178.4 (18) | Zn54—N312—C336—C335 | 173 (5) |
C378—C375—C374—C373 | 174 (3) | Zn54—N312—C332—C333 | 177 (6) |
C378—C375—C376—C377 | 177 (3) | Zn54—N313—C337—C338 | 175 (4) |
C378—C375—C474—C473 | −176 (4) | Zn54—N313—C341—C340 | 179 (4) |
C378—C375—C476—C477 | 176 (5) | C365—N323—C366—C367 | 4 (5) |
N310—C326—C334—C335 | 9 (4) | C348—N317—C347—C346 | 6 (5) |
N310—C326—C334—C333 | −168 (3) | Zn49—N330—C390—C389 | 179.8 (18) |
N310—C325—C427—C431 | −1 (14) | Zn49—N330—C386—C387 | −177 (3) |
N310—C325—C427—C428 | −164 (8) | Zn49—N331—C395—C394 | 172 (2) |
C406—C407—C408—N336 | −8 (6) | Zn59—N330—C390—C389 | 172 (4) |
C395—N331—C391—C392 | 1 (5) | Zn59—N330—C386—C387 | −169 (4) |
C361—N322—C362—N320 | −7 (4) | Zn59—N331—C395—C394 | −171 (3) |
C361—N322—C362—C370 | 169 (2) | O3A—C12A—C11A—C10A | 179 (3) |
C361—N321—C360—N320 | 0 (4) | O3A—C12A—C7A—C4A | 1 (4) |
C361—N321—C360—C357 | 179 (2) | O3A—C12A—C7A—C8A | −180 (3) |
C361—C363—C364—C365 | −176 (3) | C1A—C2A—C3A—C4A | 2 (5) |
C361—C363—C367—C366 | −180 (3) | O2A—C8A—C9A—C10A | 179 (4) |
C402—N335—C401—C400 | −1 (5) | O2A—C8A—C7A—C12A | −179 (3) |
C404—N336—C408—C407 | 7 (5) | O2A—C8A—C7A—C4A | 0 (3) |
C384—N329—C383—C382 | 2 (4) | C5A—C4A—C7A—C12A | −67 (5) |
C384—C385—C381—C379 | 178 (2) | C5A—C4A—C7A—C8A | 114 (3) |
C384—C385—C381—C382 | −2 (3) | C5A—C4A—C3A—C2A | −5 (5) |
C405—C406—C398—N334 | −178 (3) | C12A—C11A—C10A—C9A | 0 (5) |
C405—C406—C398—N332 | 1 (4) | C4A—C5A—C6A—C1A | 1 (6) |
C405—C406—C407—C408 | 1 (5) | C4A—C5A—C13A—O1A | −154 (3) |
C317—C316—C315—C314 | 13 (4) | C6A—C1A—C2A—C3A | 3 (6) |
C362—N322—C361—N321 | 7 (4) | C6A—C5A—C4A—C7A | 173 (3) |
C362—N322—C361—C363 | −178 (2) | C6A—C5A—C4A—C3A | 4 (5) |
C362—N320—C360—N321 | 0 (4) | C6A—C5A—C13A—O1A | 28 (5) |
C362—N320—C360—C357 | −178 (2) | C8A—C9A—C10A—C11A | 0 (4) |
C362—C370—C369—C368 | 171 (3) | C11A—C12A—C7A—C4A | −179 (3) |
C362—C370—C371—C372 | −179 (3) | C11A—C12A—C7A—C8A | 0 (4) |
C326—N308—C324—N309 | 0 (4) | C9A—C8A—C7A—C12A | 0 (2) |
C326—N308—C324—C321 | −174 (2) | C9A—C8A—C7A—C4A | 179 (3) |
C326—N310—C325—N309 | 0 (4) | C14A—O2A—C8A—C9A | 7 (5) |
C326—N310—C325—C327 | −175 (4) | C14A—O2A—C8A—C7A | −174 (3) |
C326—N310—C325—C427 | 174 (7) | C2A—C1A—C6A—C5A | −4 (6) |
C326—C334—C335—C336 | 176 (3) | C15A—O3A—C12A—C11A | 0 (5) |
C326—C334—C333—C332 | 174 (3) | C15A—O3A—C12A—C7A | 180 (4) |
C344—N314—C342—N315 | −1 (3) | C7A—C12A—C11A—C10A | 0 (5) |
C344—N314—C342—C339 | 178 (2) | C7A—C4A—C3A—C2A | −174 (3) |
C344—C352—C353—C354 | 175 (3) | C7A—C8A—C9A—C10A | 0 (2) |
C344—C352—C351—C350 | −170 (3) | C13A—C5A—C4A—C7A | −6 (5) |
C334—C333—C332—N312 | 5 (5) | C13A—C5A—C4A—C3A | −174 (3) |
C327—C331—C330—N311 | 1 (7) | C13A—C5A—C6A—C1A | 179 (4) |
C342—N314—C344—C352 | 179 (2) | C473—N325—C477—C476 | −18 (9) |
C342—N314—C344—N316 | −7 (3) | C474—C375—C476—C477 | −1 (9) |
C342—N315—C343—N316 | 1 (3) | C476—C375—C474—C473 | 2 (8) |
C342—N315—C343—C345 | −176 (2) | C477—N325—C473—C474 | 19 (9) |
C342—C339—C340—C341 | 176 (4) | C350—N318—C354—C353 | −3 (4) |
C342—C339—C338—C337 | 179 (4) | C351—C352—C344—N314 | −18 (4) |
C325—N309—C324—N308 | −1 (4) | C351—C352—C344—N316 | 167 (3) |
C325—N309—C324—C321 | 174 (2) | C351—C352—C353—C354 | −3 (4) |
C325—N310—C326—N308 | −1 (4) | C430—C431—C427—C325 | 172 (11) |
C325—N310—C326—C334 | 174 (2) | C430—C431—C427—C428 | −24 (13) |
C325—C327—C328—C329 | 174 (4) | C429—C428—C427—C325 | −164 (10) |
C325—C327—C331—C330 | −179 (4) | C429—C428—C427—C431 | 32 (14) |
C329—N311—C330—C331 | −3 (7) | C431—C430—N411—Zn33 | 177 (8) |
C353—C352—C344—N314 | 163 (2) | C431—C430—N411—C429 | 4 (16) |
C353—C352—C344—N316 | −11 (4) | C428—C429—N411—Zn33 | −167 (10) |
C353—C352—C351—C350 | 9 (5) | C428—C429—N411—C430 | 7 (18) |
C306—N303—C307—N304 | 3 (3) | N411—C430—C431—C427 | 5 (15) |
C306—N303—C307—C309 | −173.8 (18) | N411—C429—C428—C427 | −26 (17) |
C306—N302—C308—N304 | 4 (3) | C3A—C4A—C7A—C12A | 101 (4) |
C306—N302—C308—C316 | 176.0 (18) | C3A—C4A—C7A—C8A | −78 (4) |
C306—C303—C302—C301 | −178.4 (17) | | |
Symmetry codes: (i) x, −y+2, z+1/2; (ii) x, −y, z−1/2; (iii) x, −y+1, z−1/2; (iv) x+1/2, y−3/2, z+1; (v) x−1/2, y+3/2, z−1; (vi) x, −y+2, z−1/2; (vii) x, −y, z+1/2; (viii) x, −y+1, z+1/2. |
catena-[bis(mu-2,4,6-tri(pyridin-4-yl)-1,3,5-triazine)-hexaiodo-tri-zinc cyclohexane solvate (4_1_24b)
top Crystal data top C36H24I6N12Zn3·1.727(C6H12) | F(000) = 6519 |
Mr = 1727.54 | Dx = 1.517 Mg m−3 |
Monoclinic, C2/c | Cu Kα radiation, λ = 1.54184 Å |
a = 34.3474 (9) Å | Cell parameters from 8256 reflections |
b = 15.1342 (3) Å | θ = 2.7–73.5° |
c = 29.5974 (9) Å | µ = 20.58 mm−1 |
β = 100.420 (2)° | T = 100 K |
V = 15131.6 (7) Å3 | Block, colourless |
Z = 8 | 0.22 × 0.09 × 0.05 mm |
Data collection top Rigaku 007HF equipped with Varimax confocal mirrors and a UG2 goniometer and HyPix 6000HE detector diffractometer | 13719 independent reflections |
Radiation source: Rotating anode, Rigaku 007 HF | 10910 reflections with I > 2σ(I) |
Varimax focusing mirrors monochromator | Rint = 0.036 |
Detector resolution: 10 pixels mm-1 | θmax = 68.2°, θmin = 2.6° |
profile data from ω–scans | h = −41→38 |
Absorption correction: analytical CrysAlisPro 1.171.41.122a (Rigaku Oxford Diffraction, 2021) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. | k = −18→9 |
Tmin = 0.132, Tmax = 0.426 | l = −35→34 |
48974 measured reflections | |
Refinement top Refinement on F2 | Primary atom site location: dual |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.064 | H-atom parameters constrained |
wR(F2) = 0.208 | w = 1/[σ2(Fo2) + (0.1156P)2 + 78.6523P] where P = (Fo2 + 2Fc2)/3 |
S = 1.06 | (Δ/σ)max = 0.001 |
13719 reflections | Δρmax = 1.38 e Å−3 |
910 parameters | Δρmin = −0.49 e Å−3 |
586 restraints | |
Special details top Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. |
Refinement. All non-hydrogen atoms for framework and guest molecules were resolved from the electron difference map (EDM). During initial structure refinement, the isotropic Uij values of the guest atoms were fixed at 0.08 and the linked occupancy allowed to refine freely. The molecular occupancy for each guest molecule was then fixed for all subsequent refinements. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
I303 | 0.38380 (5) | 0.26231 (12) | 0.44773 (8) | 0.0541 (3) | 0.573 |
I304 | 0.47354 (6) | 0.34417 (13) | 0.35967 (6) | 0.0583 (4) | 0.573 |
I305 | 0.11803 (12) | 0.2619 (2) | 0.07569 (18) | 0.250 (3) | 0.5991 |
I306 | 0.15745 (13) | 0.4362 (4) | −0.03133 (16) | 0.234 (3) | 0.5991 |
Zn32 | 0.42000 (11) | 0.3739 (2) | 0.40661 (12) | 0.0424 (9) | 0.573 |
I301 | 0.37385 (11) | 0.8447 (2) | 0.80696 (14) | 0.0897 (7) | 0.4154 |
I302 | 0.26887 (14) | 0.7704 (3) | 0.7028 (2) | 0.1119 (11) | 0.4154 |
Zn33 | 0.13308 (19) | 0.4095 (4) | 0.0430 (2) | 0.141 (4) | 0.5991 |
Zn31 | 0.3294 (2) | 0.8639 (6) | 0.7295 (2) | 0.0732 (14) | 0.4154 |
N308 | 0.28067 (17) | 0.5510 (4) | 0.2243 (2) | 0.0613 (16) | |
N306 | 0.43999 (18) | 0.4749 (4) | 0.4528 (2) | 0.0583 (15) | |
N309 | 0.31671 (18) | 0.6783 (4) | 0.2510 (2) | 0.0633 (16) | |
N310 | 0.26668 (18) | 0.6878 (4) | 0.1849 (2) | 0.0629 (16) | |
N307 | 0.37811 (18) | 0.4497 (4) | 0.3620 (2) | 0.0619 (16) | |
N303 | 0.4677 (2) | 0.8574 (4) | 0.5814 (2) | 0.0671 (17) | |
N302 | 0.4338 (2) | 0.7241 (4) | 0.5603 (2) | 0.0625 (16) | |
N305 | 0.5855 (2) | 1.0112 (5) | 0.5411 (3) | 0.078 (2) | |
N304 | 0.48637 (19) | 0.7675 (4) | 0.5234 (2) | 0.0640 (16) | |
N312 | 0.1754 (2) | 0.4707 (4) | 0.0910 (3) | 0.081 (2) | |
C308 | 0.4581 (2) | 0.7113 (5) | 0.5312 (3) | 0.0615 (19) | |
C316 | 0.4536 (2) | 0.6273 (5) | 0.5046 (3) | 0.0622 (19) | |
C309 | 0.5229 (2) | 0.9011 (5) | 0.5463 (3) | 0.065 (2) | |
N311 | 0.3126 (3) | 1.0011 (5) | 0.2196 (3) | 0.091 (2) | |
C325 | 0.2948 (2) | 0.7219 (4) | 0.2171 (3) | 0.0605 (18) | |
C317 | 0.4758 (2) | 0.6086 (5) | 0.4712 (3) | 0.0590 (18) | |
H317 | 0.495837 | 0.648231 | 0.465590 | 0.071* | |
C318 | 0.4685 (2) | 0.5320 (5) | 0.4464 (3) | 0.0579 (17) | |
H318 | 0.484200 | 0.518703 | 0.423958 | 0.069* | |
C324 | 0.3083 (2) | 0.5928 (4) | 0.2534 (3) | 0.0597 (18) | |
C307 | 0.4898 (2) | 0.8383 (5) | 0.5503 (3) | 0.0629 (19) | |
C327 | 0.3004 (2) | 0.8198 (5) | 0.2167 (3) | 0.068 (2) | |
C326 | 0.2618 (2) | 0.6005 (4) | 0.1897 (3) | 0.0588 (18) | |
C321 | 0.3312 (2) | 0.5428 (4) | 0.2918 (3) | 0.0594 (18) | |
N301 | 0.3609 (3) | 0.8477 (5) | 0.6761 (3) | 0.096 (3) | |
C306 | 0.4397 (2) | 0.7978 (5) | 0.5851 (3) | 0.065 (2) | |
C313 | 0.5373 (3) | 0.9071 (5) | 0.5080 (3) | 0.073 (2) | |
H313 | 0.526295 | 0.872760 | 0.481922 | 0.087* | |
C315 | 0.4251 (3) | 0.5656 (5) | 0.5124 (3) | 0.069 (2) | |
H315 | 0.409740 | 0.575121 | 0.535646 | 0.083* | |
C303 | 0.4127 (3) | 0.8148 (5) | 0.6167 (3) | 0.070 (2) | |
C334 | 0.2315 (2) | 0.5554 (5) | 0.1546 (3) | 0.0633 (19) | |
C335 | 0.2076 (3) | 0.6018 (5) | 0.1209 (3) | 0.075 (2) | |
H335 | 0.209947 | 0.664058 | 0.118545 | 0.090* | |
C314 | 0.4201 (3) | 0.4908 (5) | 0.4856 (3) | 0.067 (2) | |
H314 | 0.401069 | 0.448478 | 0.491184 | 0.081* | |
C312 | 0.5688 (3) | 0.9646 (5) | 0.5062 (3) | 0.074 (2) | |
H312 | 0.578381 | 0.969715 | 0.478140 | 0.089* | |
C322 | 0.3264 (3) | 0.4533 (5) | 0.2973 (3) | 0.073 (2) | |
H322 | 0.306207 | 0.422475 | 0.277233 | 0.088* | |
C323 | 0.3510 (3) | 0.4080 (5) | 0.3321 (3) | 0.076 (2) | |
H323 | 0.348320 | 0.345824 | 0.334459 | 0.092* | |
C336 | 0.1799 (3) | 0.5556 (5) | 0.0902 (3) | 0.083 (3) | |
H336 | 0.162987 | 0.588174 | 0.067150 | 0.100* | |
C333 | 0.2266 (3) | 0.4655 (5) | 0.1567 (4) | 0.084 (3) | |
H333 | 0.242611 | 0.431561 | 0.179966 | 0.101* | |
C311 | 0.5714 (3) | 1.0046 (8) | 0.5791 (4) | 0.104 (4) | |
H311 | 0.582981 | 1.039691 | 0.604675 | 0.124* | |
C331 | 0.2807 (3) | 0.8749 (6) | 0.1835 (4) | 0.097 (3) | |
H331 | 0.262630 | 0.850666 | 0.158451 | 0.116* | |
C332 | 0.1981 (3) | 0.4255 (5) | 0.1244 (4) | 0.097 (4) | |
H332 | 0.194543 | 0.363416 | 0.126037 | 0.116* | |
C330 | 0.2868 (3) | 0.9645 (7) | 0.1859 (5) | 0.108 (4) | |
H330 | 0.272143 | 1.001386 | 0.162883 | 0.129* | |
C320 | 0.3580 (3) | 0.5844 (5) | 0.3261 (3) | 0.085 (3) | |
H320 | 0.360352 | 0.646959 | 0.326369 | 0.102* | |
C304 | 0.3792 (4) | 0.7674 (7) | 0.6141 (4) | 0.096 (3) | |
H304 | 0.373710 | 0.720881 | 0.592336 | 0.115* | |
C319 | 0.3805 (3) | 0.5358 (5) | 0.3588 (3) | 0.088 (3) | |
H319 | 0.399404 | 0.565734 | 0.380961 | 0.106* | |
C310 | 0.5405 (3) | 0.9490 (7) | 0.5841 (4) | 0.095 (3) | |
H310 | 0.531630 | 0.944083 | 0.612567 | 0.114* | |
C328 | 0.3254 (4) | 0.8588 (6) | 0.2515 (4) | 0.106 (4) | |
H328 | 0.339129 | 0.823903 | 0.275982 | 0.127* | |
C305 | 0.3528 (4) | 0.7857 (7) | 0.6426 (5) | 0.105 (4) | |
H305 | 0.328459 | 0.754301 | 0.638852 | 0.126* | |
C329 | 0.3312 (5) | 0.9496 (7) | 0.2516 (4) | 0.118 (5) | |
H329 | 0.349504 | 0.975136 | 0.276055 | 0.141* | |
C301 | 0.3939 (4) | 0.8939 (9) | 0.6788 (5) | 0.115 (4) | |
H301 | 0.399469 | 0.939113 | 0.701283 | 0.138* | |
C302 | 0.4202 (4) | 0.8785 (8) | 0.6505 (4) | 0.107 (4) | |
H302 | 0.443905 | 0.912003 | 0.653904 | 0.128* | |
I402 | 0.25603 (13) | 0.7833 (3) | 0.6833 (2) | 0.188 (3) | 0.538 |
Zn41 | 0.3185 (2) | 0.8634 (5) | 0.7175 (2) | 0.118 (3) | 0.538 |
I401 | 0.35756 (16) | 0.8290 (2) | 0.79658 (13) | 0.193 (2) | 0.538 |
I405 | 0.12028 (6) | 0.26050 (15) | 0.07067 (9) | 0.0666 (6) | 0.3737 |
Zn43 | 0.13639 (17) | 0.4095 (4) | 0.03861 (19) | 0.0510 (13) | 0.3737 |
I406 | 0.16050 (9) | 0.4470 (2) | −0.03475 (9) | 0.0746 (7) | 0.3737 |
I502 | 0.2402 (4) | 0.8125 (11) | 0.6433 (5) | 0.080* | 0.0466 |
I501 | 0.3216 (4) | 0.7947 (10) | 0.7732 (5) | 0.080* | 0.0466 |
Zn51 | 0.3007 (10) | 0.867 (2) | 0.6896 (11) | 0.080* | 0.0466 |
I505 | 0.1178 (9) | 0.246 (2) | 0.1031 (11) | 0.080* | 0.0272 |
Zn53 | 0.125 (3) | 0.399 (6) | 0.070 (2) | 0.080* | 0.0272 |
I506 | 0.1454 (12) | 0.416 (2) | −0.0095 (14) | 0.080* | 0.0272 |
I404 | 0.47720 (16) | 0.3486 (4) | 0.36301 (18) | 0.144 (2) | 0.427 |
Zn42 | 0.4212 (2) | 0.3785 (5) | 0.4043 (3) | 0.100 (3) | 0.427 |
I403 | 0.38191 (15) | 0.2664 (3) | 0.44057 (17) | 0.131 (2) | 0.427 |
C808 | 0.4173 (7) | 0.2867 (16) | 0.5896 (9) | 0.105 (7) | 0.3588 |
H80A | 0.423988 | 0.315232 | 0.561939 | 0.127* | 0.3588 |
H80B | 0.432180 | 0.316836 | 0.617101 | 0.127* | 0.3588 |
C809 | 0.4283 (8) | 0.1894 (17) | 0.5905 (8) | 0.109 (7) | 0.3588 |
H80C | 0.457318 | 0.184195 | 0.593088 | 0.131* | 0.3588 |
H80D | 0.415795 | 0.162149 | 0.561038 | 0.131* | 0.3588 |
C810 | 0.4156 (8) | 0.1383 (19) | 0.6298 (11) | 0.123 (9) | 0.3588 |
H81A | 0.421059 | 0.074677 | 0.626079 | 0.148* | 0.3588 |
H81B | 0.431837 | 0.158036 | 0.659172 | 0.148* | 0.3588 |
C811 | 0.3722 (8) | 0.1497 (16) | 0.6323 (12) | 0.116 (8) | 0.3588 |
H81C | 0.366750 | 0.122959 | 0.661066 | 0.139* | 0.3588 |
H81D | 0.355701 | 0.119160 | 0.606092 | 0.139* | 0.3588 |
C812 | 0.3616 (8) | 0.2481 (16) | 0.6312 (8) | 0.095 (7) | 0.3588 |
H81E | 0.332851 | 0.254786 | 0.630456 | 0.114* | 0.3588 |
H81F | 0.375788 | 0.277004 | 0.659419 | 0.114* | 0.3588 |
C807 | 0.3727 (7) | 0.294 (2) | 0.5891 (9) | 0.109 (7) | 0.3588 |
H80E | 0.364989 | 0.356748 | 0.588941 | 0.131* | 0.3588 |
H80F | 0.358052 | 0.265912 | 0.560818 | 0.131* | 0.3588 |
C806 | 0.4653 (9) | 0.7167 (16) | 0.3475 (7) | 0.114 (7) | 0.376 |
H80G | 0.488303 | 0.691688 | 0.368710 | 0.136* | 0.376 |
H80H | 0.440903 | 0.694505 | 0.357073 | 0.136* | 0.376 |
C805 | 0.4663 (10) | 0.686 (2) | 0.2986 (8) | 0.133 (9) | 0.376 |
H80I | 0.462659 | 0.621472 | 0.296750 | 0.159* | 0.376 |
H80J | 0.492575 | 0.700082 | 0.291123 | 0.159* | 0.376 |
C804 | 0.4343 (9) | 0.730 (2) | 0.2633 (9) | 0.135 (10) | 0.376 |
H80K | 0.407810 | 0.712565 | 0.268787 | 0.162* | 0.376 |
H80L | 0.436813 | 0.710976 | 0.231998 | 0.162* | 0.376 |
C803 | 0.4383 (10) | 0.8317 (19) | 0.2667 (7) | 0.135 (9) | 0.376 |
H80M | 0.464745 | 0.850247 | 0.261251 | 0.162* | 0.376 |
H80N | 0.417913 | 0.860403 | 0.243458 | 0.162* | 0.376 |
C802 | 0.4330 (9) | 0.8586 (19) | 0.3153 (8) | 0.130 (9) | 0.376 |
H80O | 0.407070 | 0.837591 | 0.321015 | 0.156* | 0.376 |
H80P | 0.433673 | 0.923813 | 0.318101 | 0.156* | 0.376 |
C801 | 0.4664 (7) | 0.8180 (16) | 0.3508 (7) | 0.103 (7) | 0.376 |
H80Q | 0.463444 | 0.836532 | 0.382032 | 0.124* | 0.376 |
H80R | 0.492327 | 0.839756 | 0.345157 | 0.124* | 0.376 |
C832 | 0.2365 (10) | 0.310 (2) | 0.4634 (9) | 0.087 (8) | 0.3256 |
H83C | 0.214078 | 0.339054 | 0.443246 | 0.104* | 0.3256 |
H83D | 0.261466 | 0.333805 | 0.456171 | 0.104* | 0.3256 |
C831 | 0.2348 (10) | 0.216 (3) | 0.4558 (10) | 0.096 (10) | 0.3256 |
H83E | 0.208797 | 0.193636 | 0.460619 | 0.115* | 0.3256 |
H83F | 0.237302 | 0.203770 | 0.423649 | 0.115* | 0.3256 |
C833 | 0.2345 (11) | 0.328 (3) | 0.5138 (11) | 0.117 (14) | 0.3256 |
H83G | 0.236545 | 0.392185 | 0.519658 | 0.140* | 0.3256 |
H83H | 0.208499 | 0.307801 | 0.520102 | 0.140* | 0.3256 |
C819 | 0.3734 (11) | 0.417 (3) | 0.2007 (10) | 0.115 (11) | 0.3033 |
H81G | 0.377202 | 0.353981 | 0.193613 | 0.138* | 0.3033 |
H81H | 0.348638 | 0.421685 | 0.213170 | 0.138* | 0.3033 |
C824 | 0.4079 (9) | 0.446 (3) | 0.2377 (8) | 0.114 (10) | 0.3033 |
H82A | 0.411899 | 0.402110 | 0.262669 | 0.137* | 0.3033 |
H82B | 0.400842 | 0.503134 | 0.250844 | 0.137* | 0.3033 |
C823 | 0.4467 (8) | 0.458 (4) | 0.2200 (11) | 0.126 (11) | 0.3033 |
H82C | 0.457060 | 0.399625 | 0.213320 | 0.151* | 0.3033 |
H82D | 0.466461 | 0.486633 | 0.244136 | 0.151* | 0.3033 |
C822 | 0.4412 (11) | 0.515 (3) | 0.1764 (11) | 0.124 (11) | 0.3033 |
H82E | 0.435335 | 0.576615 | 0.184309 | 0.149* | 0.3033 |
H82F | 0.466207 | 0.515527 | 0.164208 | 0.149* | 0.3033 |
C821 | 0.4079 (10) | 0.481 (3) | 0.1393 (8) | 0.118 (9) | 0.3033 |
H82G | 0.415796 | 0.423730 | 0.127879 | 0.141* | 0.3033 |
H82H | 0.403968 | 0.523261 | 0.113234 | 0.141* | 0.3033 |
C820 | 0.3687 (8) | 0.470 (2) | 0.1563 (9) | 0.108 (8) | 0.3033 |
H82I | 0.357826 | 0.528853 | 0.161304 | 0.129* | 0.3033 |
H82J | 0.349589 | 0.439430 | 0.132289 | 0.129* | 0.3033 |
C813 | 0.3152 (9) | 0.519 (2) | 0.4623 (13) | 0.122 (11) | 0.2581 |
H81I | 0.339759 | 0.548824 | 0.457577 | 0.146* | 0.2581 |
H81J | 0.316135 | 0.457278 | 0.451300 | 0.146* | 0.2581 |
C818 | 0.3139 (11) | 0.518 (2) | 0.5139 (12) | 0.127 (11) | 0.2581 |
H81K | 0.291466 | 0.480529 | 0.519321 | 0.153* | 0.2581 |
H81L | 0.338623 | 0.491347 | 0.530836 | 0.153* | 0.2581 |
C817 | 0.3091 (11) | 0.611 (3) | 0.5318 (13) | 0.147 (13) | 0.2581 |
H81M | 0.307176 | 0.608631 | 0.564803 | 0.176* | 0.2581 |
H81N | 0.332509 | 0.647244 | 0.528780 | 0.176* | 0.2581 |
C816 | 0.2717 (10) | 0.654 (3) | 0.5047 (15) | 0.147 (13) | 0.2581 |
H81O | 0.269355 | 0.715215 | 0.515986 | 0.176* | 0.2581 |
H81P | 0.248185 | 0.620555 | 0.509753 | 0.176* | 0.2581 |
C815 | 0.2730 (11) | 0.657 (2) | 0.4533 (14) | 0.142 (12) | 0.2581 |
H81Q | 0.247708 | 0.680921 | 0.436556 | 0.170* | 0.2581 |
H81R | 0.294506 | 0.696716 | 0.448050 | 0.170* | 0.2581 |
C814 | 0.2797 (10) | 0.566 (3) | 0.4337 (12) | 0.131 (11) | 0.2581 |
H81S | 0.255745 | 0.528991 | 0.432881 | 0.158* | 0.2581 |
H81T | 0.284253 | 0.572329 | 0.401743 | 0.158* | 0.2581 |
C829 | 0.4518 (9) | 0.485 (3) | 0.201 (2) | 0.132 (12) | 0.2682 |
H82K | 0.477812 | 0.484319 | 0.191438 | 0.158* | 0.2682 |
H82L | 0.454541 | 0.520690 | 0.229988 | 0.158* | 0.2682 |
C830 | 0.4392 (10) | 0.390 (2) | 0.2108 (17) | 0.122 (11) | 0.2682 |
H83A | 0.437436 | 0.354246 | 0.182566 | 0.147* | 0.2682 |
H83B | 0.459181 | 0.362972 | 0.235102 | 0.147* | 0.2682 |
C825 | 0.3987 (11) | 0.392 (2) | 0.2261 (14) | 0.106 (10) | 0.2682 |
H82M | 0.401318 | 0.422932 | 0.255972 | 0.128* | 0.2682 |
H82N | 0.390076 | 0.330619 | 0.230477 | 0.128* | 0.2682 |
C826 | 0.3672 (9) | 0.439 (2) | 0.1905 (18) | 0.111 (11) | 0.2682 |
H82O | 0.362560 | 0.404484 | 0.161568 | 0.133* | 0.2682 |
H82P | 0.341978 | 0.441761 | 0.202145 | 0.133* | 0.2682 |
C827 | 0.3806 (11) | 0.533 (2) | 0.1809 (17) | 0.132 (11) | 0.2682 |
H82Q | 0.383746 | 0.568785 | 0.209284 | 0.158* | 0.2682 |
H82R | 0.360407 | 0.561523 | 0.157296 | 0.158* | 0.2682 |
C828 | 0.4205 (13) | 0.528 (3) | 0.1637 (19) | 0.142 (13) | 0.2682 |
H82S | 0.417296 | 0.491427 | 0.135401 | 0.171* | 0.2682 |
H82T | 0.429062 | 0.587485 | 0.156484 | 0.171* | 0.2682 |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
I303 | 0.0637 (7) | 0.0300 (6) | 0.0649 (6) | −0.0042 (5) | 0.0019 (5) | 0.0046 (4) |
I304 | 0.0577 (7) | 0.0596 (8) | 0.0545 (6) | 0.0138 (6) | 0.0017 (5) | 0.0049 (6) |
I305 | 0.207 (3) | 0.0619 (18) | 0.387 (6) | −0.0008 (16) | −0.203 (3) | −0.010 (2) |
I306 | 0.117 (3) | 0.331 (6) | 0.219 (4) | 0.065 (3) | −0.061 (2) | −0.165 (4) |
Zn32 | 0.0466 (18) | 0.0255 (16) | 0.0496 (16) | 0.0022 (12) | −0.0057 (15) | 0.0021 (12) |
I301 | 0.1266 (14) | 0.0448 (9) | 0.0907 (13) | 0.0103 (9) | 0.0014 (10) | 0.0094 (8) |
I302 | 0.1003 (15) | 0.0558 (13) | 0.183 (3) | −0.0199 (10) | 0.0353 (15) | −0.0447 (14) |
Zn33 | 0.096 (4) | 0.084 (4) | 0.201 (7) | 0.032 (3) | −0.085 (5) | −0.057 (5) |
Zn31 | 0.081 (2) | 0.0313 (19) | 0.102 (3) | 0.0040 (13) | 0.002 (2) | −0.0051 (18) |
N308 | 0.052 (3) | 0.038 (3) | 0.082 (4) | 0.001 (2) | −0.020 (3) | 0.000 (3) |
N306 | 0.057 (3) | 0.044 (3) | 0.065 (3) | −0.004 (3) | −0.013 (3) | −0.001 (3) |
N309 | 0.061 (3) | 0.036 (3) | 0.084 (4) | −0.001 (2) | −0.010 (3) | −0.006 (3) |
N310 | 0.061 (3) | 0.034 (3) | 0.083 (4) | 0.006 (2) | −0.016 (3) | 0.002 (3) |
N307 | 0.059 (3) | 0.041 (3) | 0.075 (4) | −0.001 (2) | −0.018 (3) | −0.001 (3) |
N303 | 0.064 (4) | 0.045 (3) | 0.081 (4) | 0.001 (3) | −0.019 (3) | 0.000 (3) |
N302 | 0.065 (4) | 0.047 (3) | 0.068 (4) | 0.002 (3) | −0.010 (3) | 0.001 (3) |
N305 | 0.065 (4) | 0.058 (4) | 0.098 (5) | −0.007 (3) | −0.023 (4) | 0.007 (4) |
N304 | 0.061 (3) | 0.049 (3) | 0.071 (4) | −0.006 (3) | −0.018 (3) | −0.002 (3) |
N312 | 0.072 (4) | 0.049 (4) | 0.104 (5) | 0.007 (3) | −0.035 (4) | −0.009 (3) |
C308 | 0.063 (4) | 0.045 (4) | 0.068 (4) | −0.004 (3) | −0.013 (4) | −0.002 (3) |
C316 | 0.059 (4) | 0.047 (4) | 0.070 (4) | −0.001 (3) | −0.014 (4) | −0.001 (3) |
C309 | 0.056 (4) | 0.037 (3) | 0.087 (5) | 0.000 (3) | −0.022 (4) | −0.005 (3) |
N311 | 0.118 (7) | 0.038 (3) | 0.118 (6) | −0.009 (4) | 0.024 (5) | 0.004 (4) |
C325 | 0.055 (4) | 0.035 (3) | 0.085 (5) | 0.002 (3) | −0.007 (3) | 0.000 (3) |
C317 | 0.053 (4) | 0.047 (4) | 0.067 (4) | −0.004 (3) | −0.014 (3) | 0.001 (3) |
C318 | 0.059 (4) | 0.044 (4) | 0.063 (4) | 0.000 (3) | −0.011 (3) | 0.002 (3) |
C324 | 0.054 (4) | 0.036 (3) | 0.081 (5) | 0.002 (3) | −0.010 (3) | −0.003 (3) |
C307 | 0.065 (4) | 0.044 (4) | 0.070 (4) | −0.001 (3) | −0.015 (4) | −0.003 (3) |
C327 | 0.071 (5) | 0.039 (4) | 0.088 (5) | −0.003 (3) | 0.000 (4) | 0.005 (4) |
C326 | 0.053 (4) | 0.033 (3) | 0.081 (5) | 0.001 (3) | −0.013 (3) | 0.000 (3) |
C321 | 0.052 (4) | 0.039 (3) | 0.076 (4) | 0.003 (3) | −0.016 (3) | −0.005 (3) |
N301 | 0.138 (8) | 0.043 (4) | 0.115 (6) | 0.011 (4) | 0.044 (6) | −0.003 (4) |
C306 | 0.065 (4) | 0.052 (4) | 0.070 (4) | 0.005 (3) | −0.015 (4) | −0.001 (3) |
C313 | 0.074 (5) | 0.050 (4) | 0.083 (6) | −0.008 (4) | −0.013 (4) | −0.003 (4) |
C315 | 0.079 (5) | 0.057 (4) | 0.070 (5) | −0.009 (4) | 0.007 (4) | −0.003 (4) |
C303 | 0.077 (5) | 0.046 (4) | 0.082 (5) | 0.007 (4) | 0.001 (4) | 0.000 (4) |
C334 | 0.055 (4) | 0.041 (3) | 0.083 (5) | 0.006 (3) | −0.018 (4) | −0.001 (3) |
C335 | 0.075 (5) | 0.045 (4) | 0.090 (5) | 0.012 (4) | −0.023 (4) | −0.009 (4) |
C314 | 0.071 (5) | 0.050 (4) | 0.079 (5) | −0.012 (3) | 0.008 (4) | −0.005 (4) |
C312 | 0.071 (5) | 0.046 (4) | 0.092 (6) | −0.008 (4) | −0.020 (4) | 0.002 (4) |
C322 | 0.075 (5) | 0.043 (4) | 0.087 (5) | −0.005 (3) | −0.027 (4) | 0.000 (4) |
C323 | 0.086 (5) | 0.041 (4) | 0.086 (5) | −0.004 (4) | −0.026 (4) | 0.001 (4) |
C336 | 0.080 (5) | 0.045 (4) | 0.104 (6) | 0.016 (4) | −0.040 (5) | −0.008 (4) |
C333 | 0.072 (5) | 0.037 (4) | 0.122 (7) | 0.001 (3) | −0.040 (5) | −0.001 (4) |
C311 | 0.093 (7) | 0.103 (8) | 0.104 (8) | −0.044 (6) | −0.012 (6) | −0.035 (6) |
C331 | 0.089 (6) | 0.044 (4) | 0.139 (9) | 0.000 (4) | −0.028 (6) | 0.014 (5) |
C332 | 0.081 (6) | 0.042 (4) | 0.138 (8) | 0.007 (4) | −0.057 (6) | −0.002 (5) |
C330 | 0.096 (7) | 0.051 (5) | 0.168 (11) | 0.011 (5) | 0.005 (8) | 0.042 (7) |
C320 | 0.093 (6) | 0.037 (4) | 0.103 (6) | −0.004 (4) | −0.040 (5) | 0.002 (4) |
C304 | 0.120 (9) | 0.064 (6) | 0.107 (7) | −0.015 (6) | 0.028 (7) | −0.019 (5) |
C319 | 0.100 (6) | 0.039 (4) | 0.099 (6) | −0.002 (4) | −0.052 (5) | 0.002 (4) |
C310 | 0.100 (7) | 0.090 (7) | 0.085 (6) | −0.037 (6) | −0.012 (5) | −0.017 (5) |
C328 | 0.149 (10) | 0.039 (4) | 0.111 (8) | −0.015 (5) | −0.028 (7) | 0.003 (5) |
C305 | 0.116 (9) | 0.064 (6) | 0.145 (10) | −0.011 (6) | 0.048 (8) | −0.009 (6) |
C329 | 0.180 (13) | 0.044 (5) | 0.114 (8) | −0.021 (6) | −0.016 (8) | 0.003 (5) |
C301 | 0.117 (9) | 0.091 (8) | 0.145 (11) | −0.030 (7) | 0.045 (8) | −0.038 (8) |
C302 | 0.111 (8) | 0.084 (7) | 0.124 (9) | −0.015 (6) | 0.018 (7) | −0.051 (7) |
I402 | 0.210 (4) | 0.0657 (17) | 0.340 (7) | −0.064 (3) | 0.189 (5) | −0.088 (3) |
Zn41 | 0.195 (7) | 0.0344 (18) | 0.149 (5) | 0.018 (4) | 0.097 (5) | 0.006 (3) |
I401 | 0.367 (7) | 0.091 (2) | 0.148 (3) | 0.116 (3) | 0.119 (3) | 0.0586 (19) |
I405 | 0.0563 (10) | 0.0277 (11) | 0.0997 (14) | −0.0014 (8) | −0.0289 (10) | −0.0027 (9) |
Zn43 | 0.041 (2) | 0.035 (2) | 0.068 (3) | 0.0066 (17) | −0.014 (2) | −0.006 (2) |
I406 | 0.0591 (15) | 0.0957 (14) | 0.0647 (13) | 0.0017 (11) | −0.0002 (10) | −0.0221 (12) |
I404 | 0.147 (4) | 0.131 (4) | 0.133 (3) | 0.053 (3) | −0.030 (2) | −0.010 (2) |
Zn42 | 0.097 (5) | 0.064 (5) | 0.113 (6) | 0.001 (4) | −0.048 (4) | −0.007 (4) |
I403 | 0.157 (3) | 0.0645 (19) | 0.143 (3) | −0.0283 (16) | −0.054 (2) | 0.0180 (15) |
C808 | 0.111 (14) | 0.150 (17) | 0.057 (12) | −0.003 (15) | 0.017 (12) | −0.004 (13) |
C809 | 0.121 (17) | 0.148 (17) | 0.063 (12) | −0.005 (14) | 0.031 (12) | −0.041 (12) |
C810 | 0.129 (17) | 0.123 (19) | 0.129 (19) | 0.025 (15) | 0.051 (16) | −0.001 (15) |
C811 | 0.116 (16) | 0.122 (16) | 0.117 (19) | 0.018 (15) | 0.038 (15) | 0.014 (15) |
C812 | 0.101 (16) | 0.117 (16) | 0.072 (12) | 0.007 (13) | 0.026 (12) | 0.003 (12) |
C807 | 0.110 (14) | 0.143 (19) | 0.075 (13) | −0.004 (14) | 0.019 (12) | 0.016 (14) |
C806 | 0.096 (16) | 0.139 (16) | 0.110 (13) | 0.010 (15) | 0.031 (13) | −0.011 (14) |
C805 | 0.116 (18) | 0.16 (2) | 0.121 (15) | 0.004 (17) | 0.014 (15) | −0.039 (15) |
C804 | 0.103 (18) | 0.19 (2) | 0.114 (15) | 0.017 (18) | 0.011 (14) | −0.048 (17) |
C803 | 0.105 (18) | 0.19 (2) | 0.102 (13) | 0.028 (18) | −0.008 (14) | −0.032 (16) |
C802 | 0.113 (18) | 0.17 (2) | 0.092 (13) | 0.024 (16) | −0.026 (13) | −0.035 (14) |
C801 | 0.078 (13) | 0.135 (16) | 0.096 (13) | 0.016 (14) | 0.013 (11) | −0.013 (13) |
C832 | 0.10 (2) | 0.10 (2) | 0.061 (14) | 0.007 (17) | 0.018 (14) | 0.003 (14) |
C831 | 0.086 (19) | 0.14 (3) | 0.065 (15) | 0.03 (2) | 0.034 (15) | 0.005 (18) |
C833 | 0.09 (2) | 0.19 (4) | 0.080 (19) | 0.03 (2) | 0.025 (17) | 0.02 (2) |
C819 | 0.14 (2) | 0.13 (3) | 0.062 (14) | −0.01 (2) | −0.009 (14) | −0.023 (15) |
C824 | 0.104 (18) | 0.16 (3) | 0.069 (14) | 0.003 (19) | 0.001 (11) | −0.021 (17) |
C823 | 0.122 (18) | 0.16 (3) | 0.100 (17) | 0.01 (2) | 0.030 (14) | −0.015 (19) |
C822 | 0.13 (2) | 0.14 (3) | 0.106 (18) | 0.01 (2) | 0.028 (16) | −0.018 (17) |
C821 | 0.17 (2) | 0.10 (2) | 0.091 (16) | 0.001 (19) | 0.028 (13) | −0.031 (15) |
C820 | 0.143 (19) | 0.10 (2) | 0.075 (14) | −0.009 (17) | −0.005 (13) | −0.022 (14) |
C813 | 0.068 (16) | 0.12 (2) | 0.17 (2) | −0.052 (15) | 0.000 (18) | −0.02 (2) |
C818 | 0.063 (17) | 0.14 (2) | 0.17 (2) | −0.027 (17) | −0.006 (19) | −0.04 (2) |
C817 | 0.079 (19) | 0.15 (3) | 0.20 (3) | −0.01 (2) | −0.02 (2) | −0.05 (2) |
C816 | 0.076 (18) | 0.15 (3) | 0.20 (3) | −0.018 (18) | −0.02 (2) | −0.02 (2) |
C815 | 0.077 (19) | 0.13 (2) | 0.20 (3) | −0.040 (17) | 0.00 (2) | −0.01 (2) |
C814 | 0.079 (17) | 0.12 (2) | 0.19 (3) | −0.050 (18) | 0.005 (19) | 0.00 (2) |
C829 | 0.14 (2) | 0.11 (2) | 0.16 (3) | 0.012 (19) | 0.09 (2) | 0.02 (2) |
C830 | 0.13 (2) | 0.11 (2) | 0.14 (3) | −0.004 (18) | 0.05 (2) | −0.01 (2) |
C825 | 0.13 (2) | 0.09 (2) | 0.11 (2) | −0.018 (17) | 0.039 (19) | −0.022 (17) |
C826 | 0.14 (2) | 0.082 (19) | 0.11 (3) | −0.001 (17) | 0.04 (2) | −0.031 (19) |
C827 | 0.16 (2) | 0.092 (19) | 0.16 (3) | 0.007 (18) | 0.06 (2) | −0.01 (2) |
C828 | 0.15 (3) | 0.12 (2) | 0.17 (3) | 0.00 (2) | 0.06 (2) | 0.01 (2) |
Geometric parameters (Å, º) top I303—Zn32 | 2.536 (4) | I502—Zn51 | 2.42 (4) |
I304—Zn32 | 2.538 (3) | I501—Zn51 | 2.68 (4) |
I305—Zn33 | 2.524 (7) | I505—Zn53 | 2.53 (9) |
I306—Zn33 | 2.525 (8) | Zn53—I506 | 2.59 (7) |
Zn32—N306 | 2.082 (7) | I404—Zn42 | 2.501 (9) |
Zn32—N307 | 2.107 (7) | Zn42—I403 | 2.524 (9) |
I301—Zn31 | 2.531 (7) | C808—H80A | 0.9900 |
I302—Zn31 | 2.521 (7) | C808—H80B | 0.9900 |
Zn33—N305i | 2.021 (10) | C808—C809 | 1.518 (12) |
Zn33—N312 | 2.059 (8) | C808—C807 | 1.532 (13) |
Zn31—N311ii | 2.129 (12) | C809—H80C | 0.9900 |
Zn31—N301 | 2.085 (12) | C809—H80D | 0.9900 |
N308—C324 | 1.319 (9) | C809—C810 | 1.524 (12) |
N308—C326 | 1.338 (9) | C810—H81A | 0.9900 |
N306—C318 | 1.345 (10) | C810—H81B | 0.9900 |
N306—C314 | 1.308 (11) | C810—C811 | 1.517 (13) |
N306—Zn42 | 2.065 (10) | C811—H81C | 0.9900 |
N309—C325 | 1.318 (9) | C811—H81D | 0.9900 |
N309—C324 | 1.331 (9) | C811—C812 | 1.532 (13) |
N310—C325 | 1.332 (9) | C812—H81E | 0.9900 |
N310—C326 | 1.343 (9) | C812—H81F | 0.9900 |
N307—C323 | 1.323 (9) | C812—C807 | 1.530 (12) |
N307—C319 | 1.310 (10) | C807—H80E | 0.9900 |
N307—Zn42 | 2.061 (9) | C807—H80F | 0.9900 |
N303—C307 | 1.329 (11) | C806—H80G | 0.9900 |
N303—C306 | 1.336 (11) | C806—H80H | 0.9900 |
N302—C308 | 1.315 (11) | C806—C805 | 1.525 (13) |
N302—C306 | 1.330 (10) | C806—C801 | 1.537 (13) |
N305—C312 | 1.297 (11) | C805—H80I | 0.9900 |
N305—C311 | 1.306 (15) | C805—H80J | 0.9900 |
N305—Zn43iii | 2.133 (10) | C805—C804 | 1.528 (13) |
N305—Zn53iii | 2.00 (9) | C804—H80K | 0.9900 |
N304—C308 | 1.343 (10) | C804—H80L | 0.9900 |
N304—C307 | 1.326 (10) | C804—C803 | 1.541 (13) |
N312—C336 | 1.294 (11) | C803—H80M | 0.9900 |
N312—C332 | 1.333 (11) | C803—H80N | 0.9900 |
N312—Zn43 | 2.074 (9) | C803—C802 | 1.536 (13) |
N312—Zn53 | 2.06 (9) | C802—H80O | 0.9900 |
C308—C316 | 1.488 (10) | C802—H80P | 0.9900 |
C316—C317 | 1.384 (12) | C802—C801 | 1.537 (12) |
C316—C315 | 1.400 (11) | C801—H80Q | 0.9900 |
C309—C307 | 1.501 (11) | C801—H80R | 0.9900 |
C309—C313 | 1.320 (13) | C832—H83C | 0.9900 |
C309—C310 | 1.376 (12) | C832—H83D | 0.9900 |
N311—C330 | 1.331 (15) | C832—C831 | 1.43 (5) |
N311—C329 | 1.302 (15) | C832—C833 | 1.53 (4) |
N311—Zn41iv | 2.062 (10) | C831—H83E | 0.9900 |
N311—Zn51iv | 2.19 (4) | C831—H83F | 0.9900 |
C325—C327 | 1.496 (10) | C831—C833v | 1.42 (5) |
C317—H317 | 0.9500 | C833—H83G | 0.9900 |
C317—C318 | 1.371 (10) | C833—H83H | 0.9900 |
C318—H318 | 0.9500 | C819—H81G | 0.9900 |
C324—C321 | 1.471 (10) | C819—H81H | 0.9900 |
C327—C331 | 1.370 (12) | C819—C824 | 1.525 (13) |
C327—C328 | 1.352 (13) | C819—C820 | 1.523 (13) |
C326—C334 | 1.496 (9) | C824—H82A | 0.9900 |
C321—C322 | 1.378 (10) | C824—H82B | 0.9900 |
C321—C320 | 1.391 (10) | C824—C823 | 1.529 (13) |
N301—C305 | 1.355 (15) | C823—H82C | 0.9900 |
N301—C301 | 1.324 (15) | C823—H82D | 0.9900 |
N301—Zn41 | 2.078 (11) | C823—C822 | 1.532 (13) |
N301—Zn51 | 2.19 (4) | C822—H82E | 0.9900 |
C306—C303 | 1.457 (13) | C822—H82F | 0.9900 |
C313—H313 | 0.9500 | C822—C821 | 1.523 (13) |
C313—C312 | 1.397 (12) | C821—H82G | 0.9900 |
C315—H315 | 0.9500 | C821—H82H | 0.9900 |
C315—C314 | 1.376 (11) | C821—C820 | 1.527 (13) |
C303—C304 | 1.347 (14) | C820—H82I | 0.9900 |
C303—C302 | 1.378 (13) | C820—H82J | 0.9900 |
C334—C335 | 1.368 (10) | C813—H81I | 0.9900 |
C334—C333 | 1.372 (11) | C813—H81J | 0.9900 |
C335—H335 | 0.9500 | C813—C818 | 1.535 (13) |
C335—C336 | 1.379 (11) | C813—C814 | 1.525 (13) |
C314—H314 | 0.9500 | C818—H81K | 0.9900 |
C312—H312 | 0.9500 | C818—H81L | 0.9900 |
C322—H322 | 0.9500 | C818—C817 | 1.532 (13) |
C322—C323 | 1.389 (11) | C817—H81M | 0.9900 |
C323—H323 | 0.9500 | C817—H81N | 0.9900 |
C336—H336 | 0.9500 | C817—C816 | 1.529 (13) |
C333—H333 | 0.9500 | C816—H81O | 0.9900 |
C333—C332 | 1.379 (11) | C816—H81P | 0.9900 |
C311—H311 | 0.9500 | C816—C815 | 1.532 (13) |
C311—C310 | 1.383 (15) | C815—H81Q | 0.9900 |
C311—Zn53iii | 2.39 (9) | C815—H81R | 0.9900 |
C331—H331 | 0.9500 | C815—C814 | 1.527 (13) |
C331—C330 | 1.373 (14) | C814—H81S | 0.9900 |
C332—H332 | 0.9500 | C814—H81T | 0.9900 |
C330—H330 | 0.9500 | C829—H82K | 0.9900 |
C330—Zn51iv | 2.59 (4) | C829—H82L | 0.9900 |
C320—H320 | 0.9500 | C829—C830 | 1.542 (13) |
C320—C319 | 1.344 (11) | C829—C828 | 1.544 (13) |
C304—H304 | 0.9500 | C830—H83A | 0.9900 |
C304—C305 | 1.373 (16) | C830—H83B | 0.9900 |
C319—H319 | 0.9500 | C830—C825 | 1.538 (13) |
C310—H310 | 0.9500 | C825—H82M | 0.9900 |
C328—H328 | 0.9500 | C825—H82N | 0.9900 |
C328—C329 | 1.388 (13) | C825—C826 | 1.541 (13) |
C305—H305 | 0.9500 | C826—H82O | 0.9900 |
C329—H329 | 0.9500 | C826—H82P | 0.9900 |
C301—H301 | 0.9500 | C826—C827 | 1.538 (13) |
C301—C302 | 1.358 (17) | C827—H82Q | 0.9900 |
C302—H302 | 0.9500 | C827—H82R | 0.9900 |
I402—Zn41 | 2.512 (8) | C827—C828 | 1.546 (13) |
Zn41—I401 | 2.533 (8) | C828—H82S | 0.9900 |
I405—Zn43 | 2.546 (5) | C828—H82T | 0.9900 |
Zn43—I406 | 2.524 (5) | | |
| | | |
I303—Zn32—I304 | 127.69 (15) | C311i—Zn53—I506 | 113 (3) |
N306—Zn32—I303 | 107.8 (2) | I505—Zn53—I506 | 120 (4) |
N306—Zn32—I304 | 107.7 (2) | N306—Zn42—I404 | 107.2 (4) |
N306—Zn32—N307 | 96.8 (3) | N306—Zn42—I403 | 107.7 (4) |
N307—Zn32—I303 | 108.9 (2) | N307—Zn42—N306 | 98.8 (4) |
N307—Zn32—I304 | 103.5 (2) | N307—Zn42—I404 | 109.2 (4) |
I305—Zn33—I306 | 126.8 (3) | N307—Zn42—I403 | 103.3 (4) |
N305i—Zn33—I305 | 108.4 (4) | I404—Zn42—I403 | 127.1 (4) |
N305i—Zn33—I306 | 106.0 (4) | H80A—C808—H80B | 108.4 |
N305i—Zn33—N312 | 102.7 (4) | C809—C808—H80A | 110.1 |
N312—Zn33—I305 | 107.6 (4) | C809—C808—H80B | 110.1 |
N312—Zn33—I306 | 103.0 (4) | C809—C808—C807 | 108.2 (16) |
I302—Zn31—I301 | 123.3 (4) | C807—C808—H80A | 110.1 |
N311ii—Zn31—I301 | 109.8 (4) | C807—C808—H80B | 110.1 |
N311ii—Zn31—I302 | 107.9 (4) | C808—C809—H80C | 108.8 |
N301—Zn31—I301 | 111.3 (4) | C808—C809—H80D | 108.8 |
N301—Zn31—I302 | 101.9 (4) | C808—C809—C810 | 113.7 (14) |
N301—Zn31—N311ii | 100.0 (5) | H80C—C809—H80D | 107.7 |
C324—N308—C326 | 114.9 (6) | C810—C809—H80C | 108.8 |
C318—N306—Zn32 | 122.8 (6) | C810—C809—H80D | 108.8 |
C318—N306—Zn42 | 120.1 (6) | C809—C810—H81A | 108.9 |
C314—N306—Zn32 | 117.9 (5) | C809—C810—H81B | 108.9 |
C314—N306—C318 | 118.5 (6) | H81A—C810—H81B | 107.7 |
C314—N306—Zn42 | 120.4 (5) | C811—C810—C809 | 113.4 (16) |
C325—N309—C324 | 115.2 (6) | C811—C810—H81A | 108.9 |
C325—N310—C326 | 113.1 (6) | C811—C810—H81B | 108.9 |
C323—N307—Zn32 | 118.6 (5) | C810—C811—H81C | 109.7 |
C323—N307—Zn42 | 119.9 (5) | C810—C811—H81D | 109.7 |
C319—N307—Zn32 | 122.8 (5) | C810—C811—C812 | 110.0 (15) |
C319—N307—C323 | 118.1 (6) | H81C—C811—H81D | 108.2 |
C319—N307—Zn42 | 121.1 (5) | C812—C811—H81C | 109.7 |
C307—N303—C306 | 114.9 (7) | C812—C811—H81D | 109.7 |
C308—N302—C306 | 115.7 (7) | C811—C812—H81E | 109.4 |
Zn33iii—N305—Zn43iii | 4.2 (3) | C811—C812—H81F | 109.4 |
C312—N305—Zn33iii | 125.7 (8) | H81E—C812—H81F | 108.0 |
C312—N305—C311 | 117.8 (8) | C807—C812—C811 | 111.3 (15) |
C312—N305—Zn43iii | 121.7 (8) | C807—C812—H81E | 109.4 |
C312—N305—Zn53iii | 152 (2) | C807—C812—H81F | 109.4 |
C311—N305—Zn33iii | 116.4 (6) | C808—C807—H80E | 109.5 |
C311—N305—Zn43iii | 120.4 (6) | C808—C807—H80F | 109.5 |
C311—N305—Zn53iii | 91 (2) | C812—C807—C808 | 110.9 (14) |
C307—N304—C308 | 113.5 (8) | C812—C807—H80E | 109.5 |
C336—N312—Zn33 | 120.4 (6) | C812—C807—H80F | 109.5 |
C336—N312—C332 | 117.8 (7) | H80E—C807—H80F | 108.1 |
C336—N312—Zn43 | 119.5 (6) | H80G—C806—H80H | 108.1 |
C336—N312—Zn53 | 128 (3) | C805—C806—H80G | 109.5 |
C332—N312—Zn33 | 121.8 (6) | C805—C806—H80H | 109.5 |
C332—N312—Zn43 | 122.5 (6) | C805—C806—C801 | 110.8 (16) |
C332—N312—Zn53 | 108 (2) | C801—C806—H80G | 109.5 |
N302—C308—N304 | 125.6 (7) | C801—C806—H80H | 109.5 |
N302—C308—C316 | 117.0 (7) | C806—C805—H80I | 109.1 |
N304—C308—C316 | 117.4 (8) | C806—C805—H80J | 109.1 |
C317—C316—C308 | 122.3 (7) | C806—C805—C804 | 112.5 (16) |
C317—C316—C315 | 118.3 (7) | H80I—C805—H80J | 107.8 |
C315—C316—C308 | 119.4 (8) | C804—C805—H80I | 109.1 |
C313—C309—C307 | 121.0 (7) | C804—C805—H80J | 109.1 |
C313—C309—C310 | 119.0 (8) | C805—C804—H80K | 109.6 |
C310—C309—C307 | 119.9 (9) | C805—C804—H80L | 109.6 |
Zn31iv—N311—Zn51iv | 37.7 (9) | C805—C804—C803 | 110.1 (16) |
C330—N311—Zn31iv | 129.0 (7) | H80K—C804—H80L | 108.2 |
C330—N311—Zn41iv | 116.5 (7) | C803—C804—H80K | 109.6 |
C330—N311—Zn51iv | 91.4 (11) | C803—C804—H80L | 109.6 |
C329—N311—Zn31iv | 113.0 (8) | C804—C803—H80M | 110.2 |
C329—N311—C330 | 118.0 (8) | C804—C803—H80N | 110.2 |
C329—N311—Zn41iv | 125.5 (8) | H80M—C803—H80N | 108.5 |
C329—N311—Zn51iv | 150.6 (12) | C802—C803—C804 | 107.5 (16) |
N309—C325—N310 | 126.3 (6) | C802—C803—H80M | 110.2 |
N309—C325—C327 | 116.5 (6) | C802—C803—H80N | 110.2 |
N310—C325—C327 | 117.1 (6) | C803—C802—H80O | 109.8 |
C316—C317—H317 | 120.5 | C803—C802—H80P | 109.8 |
C318—C317—C316 | 119.0 (7) | C803—C802—C801 | 109.5 (15) |
C318—C317—H317 | 120.5 | H80O—C802—H80P | 108.2 |
N306—C318—C317 | 122.4 (8) | C801—C802—H80O | 109.8 |
N306—C318—H318 | 118.8 | C801—C802—H80P | 109.8 |
C317—C318—H318 | 118.8 | C806—C801—H80Q | 109.6 |
N308—C324—N309 | 124.7 (6) | C806—C801—H80R | 109.6 |
N308—C324—C321 | 118.6 (6) | C802—C801—C806 | 110.5 (15) |
N309—C324—C321 | 116.6 (6) | C802—C801—H80Q | 109.6 |
N303—C307—C309 | 116.9 (7) | C802—C801—H80R | 109.6 |
N304—C307—N303 | 126.1 (7) | H80Q—C801—H80R | 108.1 |
N304—C307—C309 | 116.9 (8) | H83C—C832—H83D | 108.3 |
C331—C327—C325 | 124.1 (8) | C831—C832—H83C | 109.9 |
C328—C327—C325 | 119.4 (7) | C831—C832—H83D | 109.9 |
C328—C327—C331 | 116.4 (8) | C831—C832—C833 | 109 (3) |
N308—C326—N310 | 125.4 (6) | C833—C832—H83C | 109.9 |
N308—C326—C334 | 117.1 (6) | C833—C832—H83D | 109.9 |
N310—C326—C334 | 117.4 (6) | C832—C831—H83E | 109.4 |
C322—C321—C324 | 122.5 (6) | C832—C831—H83F | 109.4 |
C322—C321—C320 | 115.9 (7) | H83E—C831—H83F | 108.0 |
C320—C321—C324 | 121.5 (6) | C833v—C831—C832 | 111 (4) |
C305—N301—Zn31 | 124.7 (8) | C833v—C831—H83E | 109.4 |
C305—N301—Zn41 | 115.9 (8) | C833v—C831—H83F | 109.4 |
C305—N301—Zn51 | 98.6 (12) | C832—C833—H83G | 109.3 |
C301—N301—Zn31 | 116.6 (8) | C832—C833—H83H | 109.3 |
C301—N301—C305 | 118.0 (10) | C831v—C833—C832 | 112 (3) |
C301—N301—Zn41 | 126.0 (8) | C831v—C833—H83G | 109.3 |
C301—N301—Zn51 | 138.1 (12) | C831v—C833—H83H | 109.3 |
N303—C306—C303 | 119.0 (7) | H83G—C833—H83H | 107.9 |
N302—C306—N303 | 124.1 (8) | H81G—C819—H81H | 107.6 |
N302—C306—C303 | 116.9 (8) | C824—C819—H81G | 108.7 |
C309—C313—H313 | 120.4 | C824—C819—H81H | 108.7 |
C309—C313—C312 | 119.3 (8) | C820—C819—H81G | 108.7 |
C312—C313—H313 | 120.4 | C820—C819—H81H | 108.7 |
C316—C315—H315 | 120.9 | C820—C819—C824 | 114.4 (19) |
C314—C315—C316 | 118.2 (8) | C819—C824—H82A | 108.9 |
C314—C315—H315 | 120.9 | C819—C824—H82B | 108.9 |
C304—C303—C306 | 120.4 (8) | C819—C824—C823 | 113.6 (18) |
C304—C303—C302 | 117.4 (10) | H82A—C824—H82B | 107.7 |
C302—C303—C306 | 122.2 (9) | C823—C824—H82A | 108.9 |
C335—C334—C326 | 121.6 (7) | C823—C824—H82B | 108.9 |
C335—C334—C333 | 118.6 (7) | C824—C823—H82C | 109.3 |
C333—C334—C326 | 119.8 (6) | C824—C823—H82D | 109.3 |
C334—C335—H335 | 120.9 | C824—C823—C822 | 111.8 (18) |
C334—C335—C336 | 118.2 (7) | H82C—C823—H82D | 107.9 |
C336—C335—H335 | 120.9 | C822—C823—H82C | 109.3 |
N306—C314—C315 | 123.5 (8) | C822—C823—H82D | 109.3 |
N306—C314—H314 | 118.2 | C823—C822—H82E | 109.1 |
C315—C314—H314 | 118.2 | C823—C822—H82F | 109.1 |
N305—C312—C313 | 122.8 (10) | H82E—C822—H82F | 107.9 |
N305—C312—H312 | 118.6 | C821—C822—C823 | 112.4 (18) |
C313—C312—H312 | 118.6 | C821—C822—H82E | 109.1 |
C321—C322—H322 | 119.9 | C821—C822—H82F | 109.1 |
C321—C322—C323 | 120.2 (7) | C822—C821—H82G | 109.0 |
C323—C322—H322 | 119.9 | C822—C821—H82H | 109.0 |
N307—C323—C322 | 121.4 (7) | C822—C821—C820 | 113.1 (17) |
N307—C323—H323 | 119.3 | H82G—C821—H82H | 107.8 |
C322—C323—H323 | 119.3 | C820—C821—H82G | 109.0 |
N312—C336—C335 | 124.1 (7) | C820—C821—H82H | 109.0 |
N312—C336—H336 | 117.9 | C819—C820—C821 | 112.4 (17) |
C335—C336—H336 | 117.9 | C819—C820—H82I | 109.1 |
C334—C333—H333 | 120.6 | C819—C820—H82J | 109.1 |
C334—C333—C332 | 118.8 (7) | C821—C820—H82I | 109.1 |
C332—C333—H333 | 120.6 | C821—C820—H82J | 109.1 |
N305—C311—H311 | 118.4 | H82I—C820—H82J | 107.9 |
N305—C311—C310 | 123.2 (9) | H81I—C813—H81J | 107.8 |
N305—C311—Zn53iii | 56.4 (18) | C818—C813—H81I | 108.9 |
C310—C311—H311 | 118.4 | C818—C813—H81J | 108.9 |
C310—C311—Zn53iii | 179 (2) | C814—C813—H81I | 108.9 |
C327—C331—H331 | 119.6 | C814—C813—H81J | 108.9 |
C327—C331—C330 | 120.9 (10) | C814—C813—C818 | 113.2 (18) |
C330—C331—H331 | 119.6 | C813—C818—H81K | 109.4 |
N312—C332—C333 | 122.4 (8) | C813—C818—H81L | 109.4 |
N312—C332—H332 | 118.8 | H81K—C818—H81L | 108.0 |
C333—C332—H332 | 118.8 | C817—C818—C813 | 111.1 (17) |
N311—C330—C331 | 121.6 (10) | C817—C818—H81K | 109.4 |
N311—C330—H330 | 119.2 | C817—C818—H81L | 109.4 |
N311—C330—Zn51iv | 57.8 (9) | C818—C817—H81M | 109.6 |
C331—C330—H330 | 119.2 | C818—C817—H81N | 109.6 |
C331—C330—Zn51iv | 177.9 (13) | H81M—C817—H81N | 108.2 |
Zn51iv—C330—H330 | 61.5 | C816—C817—C818 | 110.1 (17) |
C321—C320—H320 | 120.1 | C816—C817—H81M | 109.6 |
C319—C320—C321 | 119.8 (7) | C816—C817—H81N | 109.6 |
C319—C320—H320 | 120.1 | C817—C816—H81O | 109.4 |
C303—C304—H304 | 119.7 | C817—C816—H81P | 109.4 |
C303—C304—C305 | 120.6 (10) | C817—C816—C815 | 111.1 (18) |
C305—C304—H304 | 119.7 | H81O—C816—H81P | 108.0 |
N307—C319—C320 | 124.2 (7) | C815—C816—H81O | 109.4 |
N307—C319—H319 | 117.9 | C815—C816—H81P | 109.4 |
C320—C319—H319 | 117.9 | C816—C815—H81Q | 109.0 |
C309—C310—C311 | 117.9 (11) | C816—C815—H81R | 109.0 |
C309—C310—H310 | 121.1 | H81Q—C815—H81R | 107.8 |
C311—C310—H310 | 121.1 | C814—C815—C816 | 113.0 (17) |
C327—C328—H328 | 119.8 | C814—C815—H81Q | 109.0 |
C327—C328—C329 | 120.3 (10) | C814—C815—H81R | 109.0 |
C329—C328—H328 | 119.8 | C813—C814—C815 | 111.5 (16) |
N301—C305—C304 | 121.2 (11) | C813—C814—H81S | 109.3 |
N301—C305—H305 | 119.4 | C813—C814—H81T | 109.3 |
C304—C305—H305 | 119.4 | C815—C814—H81S | 109.3 |
N311—C329—C328 | 122.7 (11) | C815—C814—H81T | 109.3 |
N311—C329—H329 | 118.7 | H81S—C814—H81T | 108.0 |
C328—C329—H329 | 118.7 | H82K—C829—H82L | 108.2 |
N301—C301—H301 | 119.0 | C830—C829—H82K | 109.8 |
N301—C301—C302 | 122.0 (11) | C830—C829—H82L | 109.8 |
C302—C301—H301 | 119.0 | C830—C829—C828 | 109 (2) |
C303—C302—H302 | 119.7 | C828—C829—H82K | 109.8 |
C301—C302—C303 | 120.6 (11) | C828—C829—H82L | 109.8 |
C301—C302—H302 | 119.7 | C829—C830—H83A | 109.7 |
N311ii—Zn41—N301 | 102.4 (4) | C829—C830—H83B | 109.7 |
N311ii—Zn41—I402 | 114.3 (4) | H83A—C830—H83B | 108.2 |
N311ii—Zn41—I401 | 102.3 (4) | C825—C830—C829 | 109.6 (17) |
N301—Zn41—I402 | 110.2 (4) | C825—C830—H83A | 109.7 |
N301—Zn41—I401 | 102.2 (4) | C825—C830—H83B | 109.7 |
I402—Zn41—I401 | 122.9 (3) | C830—C825—H82M | 109.3 |
N305i—Zn43—I405 | 104.5 (3) | C830—C825—H82N | 109.3 |
N305i—Zn43—I406 | 107.6 (3) | C830—C825—C826 | 111.5 (18) |
N312—Zn43—N305i | 98.4 (4) | H82M—C825—H82N | 108.0 |
N312—Zn43—I405 | 105.8 (3) | C826—C825—H82M | 109.3 |
N312—Zn43—I406 | 105.9 (3) | C826—C825—H82N | 109.3 |
I406—Zn43—I405 | 130.3 (3) | C825—C826—H82O | 109.5 |
N311ii—Zn51—N301 | 94.7 (14) | C825—C826—H82P | 109.5 |
N311ii—Zn51—C330ii | 30.9 (6) | H82O—C826—H82P | 108.0 |
N311ii—Zn51—I502 | 128.2 (17) | C827—C826—C825 | 110.9 (18) |
N311ii—Zn51—I501 | 89.9 (12) | C827—C826—H82O | 109.5 |
N301—Zn51—C330ii | 107.2 (15) | C827—C826—H82P | 109.5 |
N301—Zn51—I502 | 126.4 (16) | C826—C827—H82Q | 109.9 |
N301—Zn51—I501 | 90.6 (12) | C826—C827—H82R | 109.9 |
C330ii—Zn51—I501 | 117.2 (13) | C826—C827—C828 | 108.9 (18) |
I502—Zn51—I501 | 116.3 (15) | H82Q—C827—H82R | 108.3 |
N305i—Zn53—N312 | 104 (4) | C828—C827—H82Q | 109.9 |
N305i—Zn53—C311i | 33.0 (15) | C828—C827—H82R | 109.9 |
N305i—Zn53—I505 | 133 (4) | C829—C828—C827 | 109.2 (18) |
N305i—Zn53—I506 | 80 (3) | C829—C828—H82S | 109.8 |
N312—Zn53—C311i | 105 (4) | C829—C828—H82T | 109.8 |
N312—Zn53—I505 | 120 (4) | C827—C828—H82S | 109.8 |
N312—Zn53—I506 | 82 (3) | C827—C828—H82T | 109.8 |
C311i—Zn53—I505 | 113 (3) | H82S—C828—H82T | 108.3 |
| | | |
Zn32—N306—C318—C317 | 166.0 (5) | C313—C309—C310—C311 | 2.9 (15) |
Zn32—N306—C314—C315 | −166.6 (7) | C315—C316—C317—C318 | 1.6 (10) |
Zn32—N307—C323—C322 | −170.2 (8) | C303—C304—C305—N301 | −4.4 (19) |
Zn32—N307—C319—C320 | 169.5 (9) | C334—C335—C336—N312 | −1.1 (17) |
Zn33iii—N305—C312—C313 | 176.2 (7) | C334—C333—C332—N312 | 0.7 (19) |
Zn33iii—N305—C311—C310 | −176.0 (10) | C335—C334—C333—C332 | 0.6 (16) |
Zn33—N312—C336—C335 | −179.7 (9) | C314—N306—C318—C317 | −4.0 (10) |
Zn33—N312—C332—C333 | 179.9 (10) | C312—N305—C311—C310 | 1.6 (17) |
Zn31iv—N311—C330—C331 | 176.9 (10) | C312—N305—C311—Zn53iii | −178 (3) |
Zn31iv—N311—C329—C328 | −178.7 (13) | C322—C321—C320—C319 | 7.6 (16) |
Zn31—N301—C305—C304 | −166.9 (10) | C323—N307—C319—C320 | −2.1 (17) |
Zn31—N301—C301—C302 | 169.0 (12) | C336—N312—C332—C333 | −2.2 (18) |
N308—C324—C321—C322 | 3.4 (13) | C333—C334—C335—C336 | −0.5 (15) |
N308—C324—C321—C320 | −173.7 (9) | C311—N305—C312—C313 | −1.2 (13) |
N308—C326—C334—C335 | 172.7 (9) | C331—C327—C328—C329 | −2 (2) |
N308—C326—C334—C333 | −5.7 (13) | C332—N312—C336—C335 | 2.4 (18) |
N309—C325—C327—C331 | 178.5 (10) | C330—N311—C329—C328 | 1 (2) |
N309—C325—C327—C328 | −3.3 (14) | C320—C321—C322—C323 | −7.9 (14) |
N309—C324—C321—C322 | −177.6 (9) | C304—C303—C302—C301 | −1.9 (18) |
N309—C324—C321—C320 | 5.2 (13) | C319—N307—C323—C322 | 1.8 (15) |
N310—C325—C327—C331 | −5.4 (14) | C310—C309—C307—N303 | 28.5 (11) |
N310—C325—C327—C328 | 172.8 (10) | C310—C309—C307—N304 | −149.3 (8) |
N310—C326—C334—C335 | −4.6 (13) | C310—C309—C313—C312 | −2.6 (13) |
N310—C326—C334—C333 | 176.9 (9) | C328—C327—C331—C330 | 0.5 (18) |
N303—C306—C303—C304 | 165.1 (9) | C305—N301—C301—C302 | −2 (2) |
N303—C306—C303—C302 | −15.4 (13) | C329—N311—C330—C331 | −3 (2) |
N302—C308—C316—C317 | 176.3 (6) | C329—N311—C330—Zn51iv | 179.8 (16) |
N302—C308—C316—C315 | −1.8 (10) | C301—N301—C305—C304 | 3.8 (18) |
N302—C306—C303—C304 | −12.7 (12) | C302—C303—C304—C305 | 3.3 (17) |
N302—C306—C303—C302 | 166.8 (9) | Zn41iv—N311—C330—C331 | 179.3 (10) |
N305—C311—C310—C309 | −2.5 (19) | Zn41iv—N311—C329—C328 | 178.8 (12) |
N304—C308—C316—C317 | −3.5 (10) | Zn41—N301—C305—C304 | −177.9 (10) |
N304—C308—C316—C315 | 178.4 (7) | Zn41—N301—C301—C302 | 179.4 (11) |
C308—N302—C306—N303 | 0.9 (10) | Zn43iii—N305—C312—C313 | 175.1 (6) |
C308—N302—C306—C303 | 178.5 (6) | Zn43iii—N305—C311—C310 | −174.8 (10) |
C308—N304—C307—N303 | −2.2 (10) | Zn43—N312—C336—C335 | −173.8 (9) |
C308—N304—C307—C309 | 175.4 (6) | Zn43—N312—C332—C333 | 173.8 (10) |
C308—C316—C317—C318 | −176.5 (6) | Zn51iv—N311—C330—C331 | 177.7 (15) |
C308—C316—C315—C314 | 176.4 (7) | Zn51iv—N311—C329—C328 | −180 (2) |
C316—C317—C318—N306 | 1.2 (10) | Zn51—N301—C305—C304 | 162.9 (14) |
C316—C315—C314—N306 | −1.0 (13) | Zn51—N301—C301—C302 | −150.5 (17) |
C309—C313—C312—N305 | 1.8 (13) | Zn53iii—N305—C312—C313 | −177 (6) |
C325—N309—C324—N308 | 1.0 (13) | Zn53iii—N305—C311—C310 | 180 (3) |
C325—N309—C324—C321 | −177.9 (7) | Zn53—N312—C336—C335 | 151 (3) |
C325—N310—C326—N308 | 4.2 (12) | Zn53—N312—C332—C333 | −156 (3) |
C325—N310—C326—C334 | −178.7 (7) | Zn42—N306—C318—C317 | 164.6 (6) |
C325—C327—C331—C330 | 178.7 (11) | Zn42—N306—C314—C315 | −164.7 (7) |
C325—C327—C328—C329 | 179.6 (12) | Zn42—N307—C323—C322 | −167.4 (8) |
C317—C316—C315—C314 | −1.8 (11) | Zn42—N307—C319—C320 | 167.0 (10) |
C318—N306—C314—C315 | 3.8 (12) | C808—C809—C810—C811 | 52 (4) |
C324—N308—C326—N310 | −5.5 (12) | C809—C808—C807—C812 | 58 (3) |
C324—N308—C326—C334 | 177.4 (7) | C809—C810—C811—C812 | −51 (4) |
C324—N309—C325—N310 | −2.5 (13) | C810—C811—C812—C807 | 55 (3) |
C324—N309—C325—C327 | 173.2 (8) | C811—C812—C807—C808 | −60 (3) |
C324—C321—C322—C323 | 174.8 (9) | C807—C808—C809—C810 | −55 (3) |
C324—C321—C320—C319 | −175.1 (10) | C806—C805—C804—C803 | 57 (3) |
C307—N303—C306—N302 | 0.4 (10) | C805—C806—C801—C802 | 54 (3) |
C307—N303—C306—C303 | −177.2 (6) | C805—C804—C803—C802 | −61 (3) |
C307—N304—C308—N302 | 3.6 (10) | C804—C803—C802—C801 | 63 (3) |
C307—N304—C308—C316 | −176.5 (6) | C803—C802—C801—C806 | −61 (3) |
C307—C309—C313—C312 | −178.2 (7) | C801—C806—C805—C804 | −53 (3) |
C307—C309—C310—C311 | 178.6 (10) | C831—C832—C833—C831v | 57 (5) |
C327—C331—C330—N311 | 2 (2) | C833—C832—C831—C833v | −57 (4) |
C327—C328—C329—N311 | 2 (2) | C819—C824—C823—C822 | 50 (5) |
C326—N308—C324—N309 | 2.7 (12) | C824—C819—C820—C821 | 47 (5) |
C326—N308—C324—C321 | −178.4 (7) | C824—C823—C822—C821 | −53 (4) |
C326—N310—C325—N309 | 0.1 (13) | C823—C822—C821—C820 | 53 (4) |
C326—N310—C325—C327 | −175.6 (8) | C822—C821—C820—C819 | −50 (4) |
C326—C334—C335—C336 | −179.0 (9) | C820—C819—C824—C823 | −48 (5) |
C326—C334—C333—C332 | 179.1 (10) | C813—C818—C817—C816 | 57 (4) |
C321—C322—C323—N307 | 3.4 (16) | C818—C813—C814—C815 | 50 (4) |
C321—C320—C319—N307 | −2.8 (19) | C818—C817—C816—C815 | −57 (4) |
N301—C301—C302—C303 | 2 (2) | C817—C816—C815—C814 | 55 (4) |
C306—N303—C307—N304 | 0.4 (10) | C816—C815—C814—C813 | −51 (4) |
C306—N303—C307—C309 | −177.3 (6) | C814—C813—C818—C817 | −54 (4) |
C306—N302—C308—N304 | −3.1 (10) | C829—C830—C825—C826 | 56 (4) |
C306—N302—C308—C316 | 177.1 (6) | C830—C829—C828—C827 | 62 (4) |
C306—C303—C304—C305 | −177.3 (10) | C830—C825—C826—C827 | −56 (4) |
C306—C303—C302—C301 | 178.7 (12) | C825—C826—C827—C828 | 58 (4) |
C313—C309—C307—N303 | −156.0 (7) | C826—C827—C828—C829 | −61 (4) |
C313—C309—C307—N304 | 26.2 (10) | C828—C829—C830—C825 | −59 (4) |
Symmetry codes: (i) x−1/2, −y+3/2, z−1/2; (ii) x, −y+2, z+1/2; (iii) x+1/2, −y+3/2, z+1/2; (iv) x, −y+2, z−1/2; (v) −x+1/2, −y+1/2, −z+1. |
(2',6'-dimethoxy-[1,1'-biphenyl]-2-yl)methanol (absorbed in crystalline sponge) (4_1_24c)
top Crystal data top C108H72I18N36Zn9·0.734(C15H16O3)·1.444(C6H12) | F(000) = 18886 |
Mr = 5047.47 | Dx = 1.395 Mg m−3 |
Monoclinic, C2/c | Cu Kα radiation, λ = 1.54184 Å |
a = 78.299 (4) Å | Cell parameters from 7865 reflections |
b = 14.9565 (3) Å | θ = 2.6–64.0° |
c = 41.6827 (16) Å | µ = 19.43 mm−1 |
β = 99.929 (4)° | T = 100 K |
V = 48083 (3) Å3 | Block, light yellow |
Z = 8 | 0.16 × 0.14 × 0.09 mm |
Data collection top Rigaku 007HF diffractometer equipped with Arc)Sec VHF Varimax confocal mirrors and a UG2 goniometer and HyPix Arc-100 detector | 43690 independent reflections |
Radiation source: Rotating anode, Rigaku 007 HF | 26882 reflections with I > 2σ(I) |
Arc)Sec VHF Varimax focusing mirrors monochromator | Rint = 0.078 |
Detector resolution: 10 pixels mm-1 | θmax = 68.3°, θmin = 2.2° |
profile data from ω–scans | h = −94→93 |
Absorption correction: analytical CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. | k = −11→18 |
Tmin = 0.133, Tmax = 0.336 | l = −50→49 |
151389 measured reflections | |
Refinement top Refinement on F2 | Primary atom site location: dual |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.160 | H-atom parameters constrained |
wR(F2) = 0.444 | w = 1/[σ2(Fo2) + (0.1574P)2 + 3867.7375P] where P = (Fo2 + 2Fc2)/3 |
S = 1.04 | (Δ/σ)max = 0.007 |
43690 reflections | Δρmax = 1.72 e Å−3 |
2145 parameters | Δρmin = −1.86 e Å−3 |
1144 restraints | |
Special details top Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. |
Refinement. All non-hydrogen atoms for framework and guest molecules were resolved from the electron difference map (EDM). Multiple solvent molecules were located over two-fold symmetry sites or were determined to have a low occupancy, these were modelled isotropic to prevent over-expansion of thermal ellipsoids. During initial structure refinement, the isotropic Uij values of the guest atoms were fixed at 0.08 and the linked occupancy allowed to refine freely. The molecular occupancy for each guest molecule was then fixed for all subsequent refinements. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
I415 | 0.41402 (9) | 0.5028 (5) | 0.2429 (2) | 0.0573 (12) | 0.4455 |
I312 | 0.54829 (7) | 0.1142 (5) | 0.21324 (17) | 0.0712 (16) | 0.484 |
I301 | 0.89742 (3) | −0.02477 (11) | 1.09087 (6) | 0.0836 (6) | 0.893 (2) |
I311 | 0.60140 (9) | 0.0318 (5) | 0.2660 (2) | 0.077 (2) | 0.484 |
I318 | 0.37896 (4) | 0.60108 (14) | −0.10105 (5) | 0.0941 (8) | 0.903 (2) |
I314 | 0.55912 (3) | 0.96305 (12) | 0.34065 (6) | 0.0881 (7) | 0.8283 |
I302 | 0.89333 (4) | −0.10610 (12) | 0.98774 (6) | 0.0960 (7) | 0.893 (2) |
I317 | 0.43354 (4) | 0.50127 (12) | −0.06622 (6) | 0.1022 (9) | 0.903 (2) |
I313 | 0.55938 (3) | 0.96721 (12) | 0.44593 (5) | 0.0886 (7) | 0.8283 |
I416 | 0.36502 (7) | 0.6554 (7) | 0.2449 (2) | 0.0711 (18) | 0.4455 |
I303 | 0.74735 (12) | −0.4788 (6) | 0.8974 (3) | 0.092 (2) | 0.4984 |
I307 | 0.73055 (8) | 0.4908 (3) | 0.75078 (12) | 0.0743 (16) | 0.569 (16) |
I304 | 0.69783 (8) | −0.3365 (9) | 0.9048 (3) | 0.0893 (19) | 0.4984 |
I308 | 0.72847 (11) | 0.4155 (4) | 0.64730 (12) | 0.0926 (18) | 0.569 (16) |
I305 | 0.71745 (7) | −0.3881 (4) | 0.55649 (15) | 0.0905 (14) | 0.5582 |
I306 | 0.77154 (13) | −0.4821 (6) | 0.59934 (19) | 0.110 (2) | 0.5582 |
Zn36 | 0.57796 (15) | 0.1458 (8) | 0.2456 (2) | 0.057 (3) | 0.484 |
Zn39 | 0.41036 (7) | 0.6212 (2) | −0.07566 (8) | 0.0742 (12) | 0.903 (2) |
Zn48 | 0.39685 (15) | 0.6462 (7) | 0.2390 (3) | 0.0763 (11) | 0.4455 |
Zn37 | 0.54768 (6) | 0.9061 (2) | 0.39059 (10) | 0.0722 (11) | 0.8283 |
Zn32 | 0.72865 (10) | −0.3404 (6) | 0.8953 (2) | 0.065 (4) | 0.4984 |
Zn31 | 0.88435 (6) | −0.1229 (2) | 1.04302 (10) | 0.0797 (11) | 0.893 (2) |
Zn33 | 0.74801 (14) | −0.3655 (8) | 0.5862 (2) | 0.085 (3) | 0.5582 |
Zn34 | 0.71814 (10) | 0.3963 (5) | 0.7016 (2) | 0.064 (2) | 0.569 (16) |
N327 | 0.4600 (3) | 1.0363 (11) | 0.3726 (4) | 0.062 (5) | |
N324 | 0.5501 (3) | 0.7647 (11) | 0.3896 (4) | 0.082 (6) | |
N315 | 0.6307 (3) | 0.5273 (10) | 0.6904 (4) | 0.062 (5) | |
N336 | 0.4101 (3) | 0.6884 (11) | −0.0322 (4) | 0.084 (6) | |
N333 | 0.3951 (3) | 0.9274 (10) | 0.1018 (4) | 0.077 (7) | |
N322 | 0.5586 (2) | 0.4424 (10) | 0.3657 (4) | 0.056 (4) | |
N317 | 0.5897 (3) | 0.7567 (11) | 0.7229 (5) | 0.067 (5) | |
N323 | 0.5743 (3) | 0.2142 (11) | 0.2873 (4) | 0.081 (6) | |
N320 | 0.5565 (3) | 0.4435 (9) | 0.4225 (3) | 0.063 (5) | |
N326 | 0.4574 (4) | 0.9031 (11) | 0.3419 (4) | 0.082 (7) | |
N318 | 0.5789 (4) | 0.2356 (11) | 0.5893 (4) | 0.075 (6) | |
N328 | 0.4316 (3) | 0.9852 (10) | 0.3475 (4) | 0.078 (7) | |
N335 | 0.3871 (3) | 1.2415 (12) | 0.0550 (5) | 0.078 (6) | |
N321 | 0.5642 (3) | 0.3102 (9) | 0.3974 (4) | 0.061 (5) | |
N316 | 0.6023 (3) | 0.4778 (12) | 0.6658 (4) | 0.068 (5) | |
N332 | 0.4022 (3) | 0.7892 (12) | 0.0804 (4) | 0.083 (7) | |
N310 | 0.7278 (3) | −0.0687 (12) | 0.7021 (4) | 0.068 (5) | |
N314 | 0.6276 (3) | 0.3957 (13) | 0.6587 (4) | 0.076 (6) | |
N325 | 0.5236 (3) | 0.9213 (12) | 0.3801 (6) | 0.103 (9) | |
N311 | 0.7455 (4) | −0.2962 (11) | 0.6302 (5) | 0.093 (8) | |
N309 | 0.7325 (3) | −0.1936 (12) | 0.7357 (4) | 0.067 (5) | |
N319 | 0.5645 (3) | 0.2198 (11) | 0.5128 (4) | 0.082 (7) | |
C357 | 0.5617 (3) | 0.3108 (12) | 0.4549 (4) | 0.057 (5) | |
C343 | 0.6134 (3) | 0.5352 (11) | 0.6837 (5) | 0.055 (5) | |
N330 | 0.4094 (3) | 0.7332 (12) | 0.2734 (5) | 0.072 (6) | |
N302 | 0.7930 (3) | −0.1109 (14) | 0.9983 (5) | 0.083 (6) | |
N301 | 0.8573 (3) | −0.1085 (15) | 1.0366 (5) | 0.093 (6) | |
C388 | 0.4296 (4) | 0.8494 (12) | 0.3139 (5) | 0.074 (8) | |
N312 | 0.7200 (3) | 0.2588 (14) | 0.7130 (5) | 0.080 (6) | |
C370 | 0.5533 (3) | 0.5827 (12) | 0.3918 (5) | 0.059 (5) | |
N334 | 0.3960 (3) | 0.9150 (13) | 0.0446 (5) | 0.089 (7) | |
N308 | 0.7241 (3) | −0.0573 (12) | 0.7591 (5) | 0.074 (6) | |
C379 | 0.4432 (4) | 1.0444 (14) | 0.3655 (5) | 0.067 (7) | |
C365 | 0.5760 (4) | 0.1762 (14) | 0.3160 (5) | 0.078 (6) | |
H365 | 0.580500 | 0.117099 | 0.318596 | 0.094* | |
C360 | 0.5612 (3) | 0.3585 (11) | 0.4232 (4) | 0.053 (5) | |
C364 | 0.5715 (4) | 0.2209 (13) | 0.3431 (5) | 0.070 (6) | |
H364 | 0.572000 | 0.189586 | 0.363085 | 0.083* | |
C344 | 0.6109 (3) | 0.4089 (14) | 0.6541 (5) | 0.062 (6) | |
N307 | 0.7293 (3) | −0.2735 (13) | 0.8524 (5) | 0.081 (6) | |
N306 | 0.7431 (3) | −0.2546 (13) | 0.9288 (5) | 0.080 (5) | |
C368 | 0.5535 (4) | 0.7195 (13) | 0.4178 (7) | 0.091 (9) | |
H368 | 0.555148 | 0.752154 | 0.437609 | 0.109* | |
C321 | 0.7284 (3) | −0.1863 (13) | 0.7916 (5) | 0.067 (6) | |
C326 | 0.7240 (4) | −0.0247 (15) | 0.7297 (5) | 0.074 (7) | |
C349 | 0.5887 (3) | 0.6394 (14) | 0.6854 (6) | 0.066 (6) | |
H349 | 0.582103 | 0.604393 | 0.668573 | 0.079* | |
C348 | 0.5807 (4) | 0.7077 (15) | 0.6973 (5) | 0.070 (7) | |
H348 | 0.569044 | 0.722266 | 0.688451 | 0.084* | |
C345 | 0.6056 (4) | 0.6167 (14) | 0.6957 (4) | 0.063 (6) | |
C381 | 0.4349 (4) | 1.1259 (13) | 0.3750 (6) | 0.077 (8) | |
N331 | 0.3990 (3) | 0.7128 (12) | 0.1965 (5) | 0.087 (6) | |
N313 | 0.6916 (3) | 0.4144 (12) | 0.6979 (6) | 0.081 (5) | |
C355 | 0.5687 (4) | 0.1854 (16) | 0.4877 (4) | 0.082 (8) | |
H355 | 0.572867 | 0.125756 | 0.489616 | 0.098* | |
N329 | 0.4209 (3) | 1.2762 (15) | 0.4002 (5) | 0.075 (6) | |
C399 | 0.3912 (3) | 1.0601 (12) | 0.0672 (5) | 0.062 (6) | |
N304 | 0.7688 (3) | −0.0243 (15) | 1.0080 (5) | 0.087 (7) | |
C397 | 0.3935 (4) | 0.9634 (12) | 0.0719 (5) | 0.076 (8) | |
C363 | 0.5665 (4) | 0.3059 (13) | 0.3413 (5) | 0.072 (6) | |
C362 | 0.5562 (4) | 0.4829 (13) | 0.3932 (5) | 0.069 (7) | |
C354 | 0.5730 (4) | 0.2784 (14) | 0.6119 (6) | 0.072 (7) | |
H354 | 0.561186 | 0.270222 | 0.613994 | 0.087* | |
C327 | 0.7369 (3) | −0.2050 (12) | 0.6821 (5) | 0.066 (6) | |
C375 | 0.4856 (4) | 0.9509 (16) | 0.3688 (6) | 0.082 (8) | |
C380 | 0.4397 (4) | 0.9144 (13) | 0.3358 (5) | 0.061 (6) | |
C353 | 0.5831 (4) | 0.3358 (12) | 0.6333 (5) | 0.071 (7) | |
H353 | 0.577963 | 0.367582 | 0.648866 | 0.085* | |
N303 | 0.7974 (4) | 0.0197 (12) | 1.0302 (5) | 0.081 (6) | |
C332 | 0.7208 (4) | 0.2269 (15) | 0.7432 (8) | 0.093 (9) | |
H332 | 0.721074 | 0.267757 | 0.760709 | 0.111* | |
C393 | 0.3992 (4) | 0.7991 (13) | 0.1364 (5) | 0.078 (6) | |
C308 | 0.7760 (4) | −0.0891 (17) | 0.9939 (5) | 0.071 (6) | |
C406 | 0.4039 (4) | 0.7787 (14) | 0.0225 (5) | 0.083 (7) | |
C303 | 0.8221 (5) | −0.072 (2) | 1.0246 (8) | 0.108 (8) | |
O3A | 0.5417 (4) | 0.4305 (15) | 0.6928 (6) | 0.074 (7) | 0.6217 |
C390 | 0.4032 (4) | 0.7988 (15) | 0.2858 (5) | 0.085 (9) | |
H390 | 0.391053 | 0.806935 | 0.280547 | 0.102* | |
C389 | 0.4123 (4) | 0.8602 (15) | 0.3063 (5) | 0.073 (7) | |
H389 | 0.406614 | 0.908620 | 0.314799 | 0.088* | |
C372 | 0.5484 (4) | 0.7210 (15) | 0.3627 (5) | 0.082 (8) | |
H372 | 0.546064 | 0.753458 | 0.342788 | 0.099* | |
C342 | 0.6366 (4) | 0.4546 (12) | 0.6776 (4) | 0.067 (7) | |
C306 | 0.8028 (4) | −0.0535 (18) | 1.0169 (6) | 0.076 (7) | |
C378 | 0.4667 (4) | 0.9678 (16) | 0.3592 (6) | 0.080 (8) | |
C371 | 0.5497 (4) | 0.6279 (13) | 0.3613 (6) | 0.075 (7) | |
H371 | 0.548300 | 0.596650 | 0.341154 | 0.090* | |
C361 | 0.5627 (3) | 0.3539 (12) | 0.3695 (5) | 0.063 (6) | |
C316 | 0.7645 (4) | −0.1493 (15) | 0.9724 (6) | 0.074 (6) | |
C404 | 0.4086 (4) | 0.6446 (15) | −0.0044 (5) | 0.081 (6) | |
H404 | 0.409335 | 0.581216 | −0.004228 | 0.097* | |
C395 | 0.4036 (4) | 0.6703 (15) | 0.1700 (5) | 0.085 (7) | |
H395 | 0.407677 | 0.610394 | 0.172651 | 0.102* | |
C398 | 0.4001 (3) | 0.8283 (13) | 0.0517 (5) | 0.067 (6) | |
C324 | 0.7281 (3) | −0.1419 (16) | 0.7612 (5) | 0.068 (6) | |
C325 | 0.7324 (3) | −0.1543 (11) | 0.7096 (5) | 0.066 (6) | |
C392 | 0.3954 (4) | 0.8436 (15) | 0.1633 (5) | 0.092 (7) | |
H392 | 0.392073 | 0.904851 | 0.161861 | 0.110* | |
C387 | 0.4365 (4) | 0.7758 (15) | 0.3043 (6) | 0.077 (7) | |
H387 | 0.448465 | 0.762567 | 0.311240 | 0.093* | |
C394 | 0.4027 (4) | 0.7072 (14) | 0.1415 (5) | 0.084 (7) | |
H394 | 0.404563 | 0.671213 | 0.123661 | 0.101* | |
N305 | 0.7596 (5) | 0.2609 (17) | 1.0631 (7) | 0.102 (8) | |
C369 | 0.5547 (4) | 0.6312 (12) | 0.4190 (5) | 0.079 (8) | |
H369 | 0.556485 | 0.601989 | 0.439494 | 0.095* | |
C384 | 0.4115 (5) | 1.2152 (14) | 0.3824 (6) | 0.093 (10) | |
H384 | 0.399280 | 1.223874 | 0.378984 | 0.112* | |
O2A | 0.5227 (4) | 0.4677 (14) | 0.7922 (6) | 0.077 (7) | 0.6217 |
C367 | 0.5646 (4) | 0.3467 (12) | 0.3117 (6) | 0.083 (7) | |
H367 | 0.560774 | 0.406904 | 0.309284 | 0.100* | |
C356 | 0.5677 (4) | 0.2260 (15) | 0.4572 (5) | 0.074 (7) | |
H356 | 0.571121 | 0.195856 | 0.439262 | 0.088* | |
C319 | 0.7331 (4) | −0.3160 (17) | 0.8269 (7) | 0.092 (9) | |
H319 | 0.736609 | −0.376559 | 0.829951 | 0.111* | |
C403 | 0.3883 (4) | 1.0932 (14) | 0.0367 (5) | 0.076 (7) | |
H403 | 0.387940 | 1.053691 | 0.018766 | 0.091* | |
C328 | 0.7411 (4) | −0.2918 (15) | 0.6842 (6) | 0.082 (8) | |
H328 | 0.740783 | −0.322425 | 0.704018 | 0.098* | |
C352 | 0.5998 (4) | 0.3476 (13) | 0.6326 (5) | 0.065 (6) | |
C396 | 0.3987 (4) | 0.8445 (13) | 0.1054 (6) | 0.080 (8) | |
C402 | 0.3859 (5) | 1.1857 (14) | 0.0311 (6) | 0.098 (10) | |
H402 | 0.383421 | 1.207303 | 0.009358 | 0.117* | |
C385 | 0.4172 (4) | 1.1417 (18) | 0.3685 (6) | 0.086 (8) | |
H385 | 0.409420 | 1.102993 | 0.355042 | 0.103* | |
C313 | 0.7567 (5) | 0.1389 (18) | 1.0293 (6) | 0.089 (9) | |
H313 | 0.749381 | 0.104406 | 1.013462 | 0.107* | |
C322 | 0.7236 (4) | −0.1428 (16) | 0.8190 (6) | 0.085 (8) | |
H322 | 0.719618 | −0.082755 | 0.817342 | 0.102* | |
C386 | 0.4260 (5) | 0.7192 (16) | 0.2841 (6) | 0.083 (8) | |
H386 | 0.430943 | 0.665994 | 0.277312 | 0.100* | |
C334 | 0.7230 (4) | 0.0742 (14) | 0.7250 (7) | 0.078 (7) | |
C401 | 0.3899 (4) | 1.2097 (16) | 0.0855 (7) | 0.084 (8) | |
H401 | 0.390775 | 1.250914 | 0.103018 | 0.100* | |
C373 | 0.5138 (4) | 0.9712 (17) | 0.4022 (7) | 0.085 (8) | |
H373 | 0.519980 | 0.993519 | 0.422245 | 0.102* | |
C339 | 0.6567 (4) | 0.4447 (15) | 0.6839 (6) | 0.072 (6) | |
C346 | 0.6146 (3) | 0.6699 (16) | 0.7189 (6) | 0.075 (7) | |
H346 | 0.626693 | 0.660358 | 0.725767 | 0.090* | |
C376 | 0.4947 (6) | 0.898 (2) | 0.3510 (8) | 0.121 (13) | |
H376 | 0.488488 | 0.866481 | 0.332741 | 0.145* | |
C5A | 0.5234 (3) | 0.2915 (13) | 0.7324 (6) | 0.064 (7) | 0.6217 |
C374 | 0.4952 (5) | 0.9867 (17) | 0.3940 (7) | 0.099 (10) | |
H374 | 0.489821 | 1.024372 | 0.407755 | 0.119* | |
C309 | 0.7739 (5) | 0.113 (2) | 1.0378 (7) | 0.095 (9) | |
C405 | 0.4061 (4) | 0.6880 (14) | 0.0238 (5) | 0.083 (7) | |
H405 | 0.405814 | 0.655760 | 0.043322 | 0.099* | |
C7A | 0.5319 (4) | 0.4522 (14) | 0.7421 (6) | 0.060 (7) | 0.6217 |
C358 | 0.5566 (4) | 0.3493 (13) | 0.4811 (5) | 0.088 (9) | |
H358 | 0.551968 | 0.408139 | 0.479879 | 0.106* | |
C391 | 0.3964 (4) | 0.7976 (15) | 0.1926 (5) | 0.095 (7) | |
H391 | 0.395051 | 0.831431 | 0.211300 | 0.114* | |
C329 | 0.7460 (4) | −0.3394 (15) | 0.6580 (6) | 0.083 (8) | |
H329 | 0.749504 | −0.400199 | 0.660327 | 0.100* | |
C4A | 0.5346 (3) | 0.3546 (14) | 0.7493 (6) | 0.054 (7) | 0.6217 |
C323 | 0.7248 (4) | −0.1881 (15) | 0.8478 (6) | 0.094 (10) | |
H323 | 0.722217 | −0.155916 | 0.866058 | 0.113* | |
C3A | 0.5484 (3) | 0.3270 (13) | 0.7726 (6) | 0.048 (6) | 0.6217 |
H3A | 0.555615 | 0.370521 | 0.784898 | 0.057* | 0.6217 |
C408 | 0.4075 (5) | 0.7721 (15) | −0.0324 (5) | 0.108 (8) | |
H408 | 0.407848 | 0.802623 | −0.052301 | 0.129* | |
C347 | 0.6062 (5) | 0.7395 (17) | 0.7330 (7) | 0.091 (9) | |
H347 | 0.612618 | 0.774267 | 0.750057 | 0.109* | |
C366 | 0.5684 (5) | 0.3004 (15) | 0.2856 (6) | 0.095 (7) | |
H366 | 0.566789 | 0.329707 | 0.265056 | 0.114* | |
O1A | 0.4955 (3) | 0.2565 (14) | 0.6998 (5) | 0.073 (7) | 0.6217 |
H1A | 0.499931 | 0.205742 | 0.698876 | 0.109* | 0.6217 |
C400 | 0.3917 (5) | 1.1200 (14) | 0.0924 (7) | 0.115 (13) | |
H400 | 0.393277 | 1.099686 | 0.114350 | 0.138* | |
C336 | 0.7204 (5) | 0.2046 (18) | 0.6895 (7) | 0.104 (11) | |
H336 | 0.720051 | 0.229348 | 0.668375 | 0.125* | |
C330 | 0.7418 (6) | −0.2124 (17) | 0.6267 (6) | 0.139 (17) | |
H330 | 0.742340 | −0.184220 | 0.606453 | 0.166* | |
C359 | 0.5584 (4) | 0.3008 (14) | 0.5094 (5) | 0.094 (10) | |
H359 | 0.554842 | 0.328090 | 0.527790 | 0.113* | |
C318 | 0.7369 (4) | −0.2046 (17) | 0.9504 (6) | 0.088 (7) | |
H318 | 0.724872 | −0.206461 | 0.951297 | 0.105* | |
C335 | 0.7214 (5) | 0.1134 (16) | 0.6925 (8) | 0.105 (11) | |
H335 | 0.721118 | 0.076405 | 0.673827 | 0.126* | |
C317 | 0.7475 (4) | −0.1503 (18) | 0.9715 (6) | 0.085 (7) | |
H317 | 0.742604 | −0.112509 | 0.985808 | 0.101* | |
C331 | 0.7368 (5) | −0.1600 (15) | 0.6529 (6) | 0.097 (10) | |
H331 | 0.733692 | −0.098753 | 0.650292 | 0.116* | |
C1A | 0.5408 (4) | 0.1745 (15) | 0.7613 (7) | 0.067 (8) | 0.6217 |
H1AA | 0.542782 | 0.112577 | 0.765474 | 0.081* | 0.6217 |
C12A | 0.5360 (4) | 0.4899 (15) | 0.7136 (6) | 0.065 (8) | 0.6217 |
C307 | 0.7808 (5) | 0.0293 (16) | 1.0259 (6) | 0.086 (9) | |
C382 | 0.4453 (4) | 1.1892 (17) | 0.3939 (8) | 0.098 (9) | |
H382 | 0.457592 | 1.183282 | 0.397996 | 0.117* | |
C333 | 0.7212 (5) | 0.1330 (17) | 0.7499 (7) | 0.101 (10) | |
H333 | 0.720334 | 0.111500 | 0.770957 | 0.122* | |
C320 | 0.7324 (5) | −0.2812 (17) | 0.7967 (7) | 0.101 (10) | |
H320 | 0.734387 | −0.317875 | 0.779125 | 0.121* | |
C6A | 0.5267 (4) | 0.2014 (14) | 0.7386 (7) | 0.071 (9) | 0.6217 |
H6A | 0.519160 | 0.157771 | 0.727147 | 0.086* | 0.6217 |
C312 | 0.7495 (6) | 0.2116 (18) | 1.0425 (8) | 0.119 (14) | |
H312 | 0.737535 | 0.225100 | 1.036512 | 0.143* | |
C377 | 0.5126 (5) | 0.8869 (18) | 0.3583 (7) | 0.095 (9) | |
H377 | 0.517296 | 0.846679 | 0.344440 | 0.114* | |
C301 | 0.8503 (5) | −0.048 (2) | 1.0536 (9) | 0.124 (10) | |
H301 | 0.857741 | −0.017670 | 1.070652 | 0.148* | |
C383 | 0.4371 (7) | 1.2629 (17) | 0.4070 (7) | 0.123 (16) | |
H383 | 0.444047 | 1.303348 | 0.421300 | 0.147* | |
C340 | 0.6641 (5) | 0.384 (3) | 0.6667 (9) | 0.126 (14) | |
H340 | 0.657417 | 0.349097 | 0.649955 | 0.151* | |
C350 | 0.5953 (5) | 0.248 (2) | 0.5868 (9) | 0.125 (14) | |
H350 | 0.599520 | 0.219604 | 0.569409 | 0.150* | |
C407 | 0.4043 (5) | 0.8240 (14) | −0.0060 (5) | 0.107 (8) | |
H407 | 0.402517 | 0.886757 | −0.007780 | 0.129* | |
C304 | 0.8299 (5) | −0.137 (3) | 1.0071 (9) | 0.133 (10) | |
H304 | 0.822919 | −0.173613 | 0.991392 | 0.160* | |
C8A | 0.5262 (4) | 0.5085 (14) | 0.7645 (6) | 0.069 (8) | 0.6217 |
C11A | 0.5341 (4) | 0.5813 (15) | 0.7079 (7) | 0.075 (9) | 0.6217 |
H11A | 0.536833 | 0.605933 | 0.688410 | 0.090* | 0.6217 |
C314 | 0.7604 (5) | −0.256 (3) | 0.9293 (11) | 0.17 (2) | |
H314 | 0.764929 | −0.291022 | 0.913842 | 0.209* | |
C310 | 0.7837 (5) | 0.164 (2) | 1.0623 (10) | 0.130 (15) | |
H310 | 0.795341 | 0.146984 | 1.070588 | 0.156* | |
C337 | 0.6844 (5) | 0.473 (3) | 0.7147 (12) | 0.18 (2) | |
H337 | 0.691360 | 0.507378 | 0.731095 | 0.216* | |
C338 | 0.6668 (4) | 0.485 (2) | 0.7088 (9) | 0.125 (14) | |
H338 | 0.661656 | 0.522603 | 0.722818 | 0.150* | |
C305 | 0.8491 (5) | −0.149 (2) | 1.0133 (9) | 0.127 (10) | |
H305 | 0.854722 | −0.186640 | 0.999903 | 0.152* | |
C2A | 0.5520 (4) | 0.2368 (14) | 0.7781 (7) | 0.064 (8) | 0.6217 |
H2A | 0.561896 | 0.218269 | 0.793088 | 0.077* | 0.6217 |
C351 | 0.6070 (5) | 0.301 (2) | 0.6084 (9) | 0.122 (13) | |
H351 | 0.618920 | 0.305884 | 0.606840 | 0.146* | |
C315 | 0.7712 (5) | −0.208 (2) | 0.9513 (8) | 0.128 (14) | |
H315 | 0.783433 | −0.213094 | 0.952565 | 0.153* | |
C311 | 0.7766 (7) | 0.242 (2) | 1.0754 (9) | 0.125 (14) | |
H311 | 0.783352 | 0.278285 | 1.091530 | 0.150* | |
C302 | 0.8328 (5) | −0.026 (2) | 1.0478 (9) | 0.129 (10) | |
H302 | 0.828459 | 0.020417 | 1.059882 | 0.155* | |
C9A | 0.5242 (4) | 0.5998 (14) | 0.7585 (7) | 0.077 (10) | 0.6217 |
H9A | 0.520044 | 0.637114 | 0.773898 | 0.093* | 0.6217 |
C14A | 0.5156 (6) | 0.524 (2) | 0.8144 (9) | 0.089 (13) | 0.6217 |
H14A | 0.505734 | 0.557937 | 0.802433 | 0.133* | 0.6217 |
H14B | 0.524465 | 0.566362 | 0.824737 | 0.133* | 0.6217 |
H14C | 0.511625 | 0.487654 | 0.831159 | 0.133* | 0.6217 |
C10A | 0.5282 (4) | 0.6370 (16) | 0.7302 (7) | 0.090 (11) | 0.6217 |
H10A | 0.527015 | 0.699403 | 0.726284 | 0.108* | 0.6217 |
C341 | 0.6831 (5) | 0.373 (3) | 0.6750 (11) | 0.155 (19) | |
H341 | 0.688860 | 0.333322 | 0.662575 | 0.186* | |
C15A | 0.5465 (6) | 0.469 (3) | 0.6639 (9) | 0.090 (13) | 0.6217 |
H15A | 0.541288 | 0.433851 | 0.644852 | 0.135* | 0.6217 |
H15B | 0.559180 | 0.467790 | 0.665805 | 0.135* | 0.6217 |
H15C | 0.542394 | 0.530618 | 0.661466 | 0.135* | 0.6217 |
C13A | 0.5087 (4) | 0.3214 (17) | 0.7069 (8) | 0.076 (10) | 0.6217 |
H13A | 0.503759 | 0.377035 | 0.714235 | 0.091* | 0.6217 |
H13B | 0.513264 | 0.335339 | 0.686658 | 0.091* | 0.6217 |
I315 | 0.41068 (16) | 0.5046 (5) | 0.2360 (2) | 0.138 (5) | 0.5167 |
Zn38 | 0.39542 (14) | 0.6514 (6) | 0.2390 (2) | 0.0763 (11) | 0.5167 |
I316 | 0.36348 (14) | 0.6688 (9) | 0.2424 (3) | 0.152 (5) | 0.5167 |
I309 | 0.58033 (5) | 0.00991 (11) | 0.55484 (4) | 0.1479 (13) | |
Zn35 | 0.56384 (6) | 0.15391 (19) | 0.55617 (7) | 0.0863 (12) | |
I310 | 0.53280 (4) | 0.1638 (2) | 0.56630 (5) | 0.1356 (11) | |
I403 | 0.74198 (19) | −0.4848 (7) | 0.8941 (3) | 0.175 (6) | 0.5016 |
Zn42 | 0.72716 (17) | −0.3349 (7) | 0.8957 (2) | 0.127 (9) | 0.5016 |
I404 | 0.69635 (15) | −0.3161 (12) | 0.9041 (4) | 0.168 (6) | 0.5016 |
I515 | 0.3952 (7) | 0.508 (4) | 0.2314 (14) | 0.080* | 0.0378 |
I516 | 0.3607 (7) | 0.706 (4) | 0.2311 (15) | 0.080* | 0.0378 |
Zn58 | 0.3838 (16) | 0.665 (7) | 0.2401 (7) | 0.080* | 0.0378 |
I407 | 0.7285 (2) | 0.4779 (9) | 0.7651 (7) | 0.228 (9) | 0.431 (16) |
Zn44 | 0.71775 (18) | 0.3985 (8) | 0.7120 (6) | 0.174 (12) | 0.431 (16) |
I408 | 0.72903 (18) | 0.4292 (9) | 0.6594 (6) | 0.211 (7) | 0.431 (16) |
I405 | 0.7762 (3) | −0.4697 (11) | 0.6083 (5) | 0.217 (9) | 0.3527 |
Zn43 | 0.7507 (2) | −0.3690 (13) | 0.5892 (4) | 0.136 (7) | 0.3527 |
I406 | 0.7205 (2) | −0.4130 (8) | 0.5615 (3) | 0.209 (8) | 0.3527 |
I505 | 0.7917 (3) | −0.4393 (14) | 0.6388 (5) | 0.080* | 0.089 |
I506 | 0.7412 (3) | −0.4595 (14) | 0.5702 (5) | 0.080* | 0.089 |
Zn53 | 0.7659 (6) | −0.374 (3) | 0.6051 (11) | 0.080* | 0.089 |
I418 | 0.3915 (3) | 0.5924 (13) | −0.1024 (5) | 0.080* | 0.097 (2) |
I417 | 0.4470 (3) | 0.5181 (14) | −0.0573 (5) | 0.080* | 0.097 (2) |
Zn49 | 0.4208 (6) | 0.621 (3) | −0.0754 (11) | 0.080* | 0.097 (2) |
I401 | 0.8937 (2) | −0.0414 (12) | 1.1132 (4) | 0.080* | 0.107 (2) |
Zn41 | 0.8830 (2) | −0.119 (2) | 1.0600 (5) | 0.080* | 0.107 (2) |
I402 | 0.8959 (2) | −0.0779 (12) | 1.0099 (4) | 0.080* | 0.107 (2) |
I411 | 0.6014 (2) | 0.0213 (7) | 0.2646 (3) | 0.177 (6) | 0.4629 |
Zn46 | 0.57904 (19) | 0.1423 (8) | 0.2471 (2) | 0.119 (6) | 0.4629 |
I412 | 0.54915 (15) | 0.1064 (7) | 0.2167 (3) | 0.157 (5) | 0.4629 |
I511 | 0.6071 (10) | 0.037 (5) | 0.2753 (14) | 0.080* | 0.0531 |
I512 | 0.5498 (6) | 0.115 (4) | 0.2276 (11) | 0.080* | 0.0531 |
Zn56 | 0.580 (2) | 0.130 (7) | 0.251 (2) | 0.080* | 0.0531 |
I414 | 0.5537 (4) | 0.9114 (19) | 0.3199 (6) | 0.193 (19) | 0.0777 |
Zn47 | 0.5473 (2) | 0.9026 (12) | 0.3782 (6) | 0.0722 (11) | 0.0777 |
I413 | 0.5690 (3) | 0.9863 (16) | 0.4189 (6) | 0.092 (8) | 0.0777 |
Zn57 | 0.5501 (4) | 0.899 (2) | 0.3644 (10) | 0.080* | 0.094 |
I514 | 0.5623 (3) | 0.9112 (14) | 0.3135 (5) | 0.080* | 0.094 |
I513 | 0.5598 (3) | 0.9838 (15) | 0.4146 (6) | 0.080* | 0.094 |
C4B | 0.6770 (12) | 0.269 (5) | 0.588 (3) | 0.080* | 0.1126 |
C5B | 0.6594 (12) | 0.280 (5) | 0.577 (3) | 0.080* | 0.1126 |
C2B | 0.6814 (14) | 0.426 (6) | 0.583 (4) | 0.080* | 0.1126 |
H2B | 0.688948 | 0.476168 | 0.584765 | 0.096* | 0.1126 |
C6B | 0.6527 (12) | 0.364 (6) | 0.569 (4) | 0.080* | 0.1126 |
H6B | 0.640663 | 0.371566 | 0.561608 | 0.096* | 0.1126 |
C3B | 0.6881 (12) | 0.342 (7) | 0.591 (4) | 0.080* | 0.1126 |
H3B | 0.700183 | 0.333873 | 0.599083 | 0.096* | 0.1126 |
C1B | 0.6638 (15) | 0.437 (5) | 0.572 (4) | 0.080* | 0.1126 |
H1B | 0.659300 | 0.494974 | 0.566016 | 0.096* | 0.1126 |
C7B | 0.6827 (11) | 0.174 (5) | 0.596 (3) | 0.080* | 0.1126 |
C10B | 0.6982 (17) | 0.009 (6) | 0.611 (3) | 0.080* | 0.1126 |
H10B | 0.703483 | −0.047972 | 0.615766 | 0.096* | 0.1126 |
C13B | 0.6478 (17) | 0.199 (7) | 0.574 (4) | 0.080* | 0.1126 |
H13C | 0.654068 | 0.146362 | 0.567457 | 0.096* | 0.1126 |
H13D | 0.644375 | 0.185041 | 0.595383 | 0.096* | 0.1126 |
C9B | 0.6994 (14) | 0.049 (7) | 0.581 (3) | 0.080* | 0.1126 |
H9B | 0.705444 | 0.020940 | 0.566089 | 0.096* | 0.1126 |
C12B | 0.6815 (12) | 0.133 (7) | 0.625 (2) | 0.080* | 0.1126 |
C11B | 0.6893 (16) | 0.051 (7) | 0.632 (2) | 0.080* | 0.1126 |
H11B | 0.688670 | 0.022931 | 0.652670 | 0.096* | 0.1126 |
O1B | 0.6326 (14) | 0.215 (9) | 0.550 (3) | 0.080* | 0.1126 |
H1BA | 0.629307 | 0.166547 | 0.540939 | 0.120* | 0.1126 |
O3B | 0.6725 (15) | 0.179 (7) | 0.645 (3) | 0.080* | 0.1126 |
O2B | 0.6915 (15) | 0.181 (8) | 0.546 (2) | 0.080* | 0.1126 |
C8B | 0.6916 (13) | 0.132 (7) | 0.5737 (19) | 0.080* | 0.1126 |
C802 | 0.5212 (6) | 0.243 (4) | 0.3502 (10) | 0.104 (15) | 0.3985 |
H80A | 0.526430 | 0.213395 | 0.333001 | 0.124* | 0.3985 |
H80B | 0.526375 | 0.303783 | 0.353604 | 0.124* | 0.3985 |
C803 | 0.5254 (6) | 0.189 (3) | 0.3820 (12) | 0.106 (15) | 0.3985 |
H80C | 0.538145 | 0.187742 | 0.389388 | 0.127* | 0.3985 |
H80D | 0.521292 | 0.127162 | 0.378099 | 0.127* | 0.3985 |
C804 | 0.5167 (7) | 0.232 (4) | 0.4087 (9) | 0.111 (15) | 0.3985 |
H80E | 0.521642 | 0.292174 | 0.414086 | 0.133* | 0.3985 |
H80F | 0.519010 | 0.194945 | 0.428649 | 0.133* | 0.3985 |
C805 | 0.4969 (6) | 0.240 (4) | 0.3971 (11) | 0.112 (15) | 0.3985 |
H80G | 0.491874 | 0.179363 | 0.393202 | 0.134* | 0.3985 |
H80H | 0.491580 | 0.268711 | 0.414316 | 0.134* | 0.3985 |
C806 | 0.4929 (6) | 0.295 (4) | 0.3656 (13) | 0.117 (16) | 0.3985 |
H80I | 0.497310 | 0.356853 | 0.369785 | 0.141* | 0.3985 |
H80J | 0.480193 | 0.298291 | 0.358273 | 0.141* | 0.3985 |
C801 | 0.5015 (6) | 0.252 (4) | 0.3389 (9) | 0.109 (15) | 0.3985 |
H80K | 0.496449 | 0.191701 | 0.333642 | 0.131* | 0.3985 |
H80L | 0.499137 | 0.288578 | 0.318852 | 0.131* | 0.3985 |
C824 | 0.3558 (7) | 0.336 (3) | 0.1237 (8) | 0.082 (13) | 0.3505 |
H82A | 0.364649 | 0.352730 | 0.110402 | 0.099* | 0.3505 |
H82B | 0.345423 | 0.314313 | 0.108681 | 0.099* | 0.3505 |
C819 | 0.3629 (8) | 0.260 (3) | 0.1472 (12) | 0.103 (15) | 0.3505 |
H81A | 0.366600 | 0.209670 | 0.134778 | 0.123* | 0.3505 |
H81B | 0.353696 | 0.239019 | 0.158839 | 0.123* | 0.3505 |
C820 | 0.3785 (7) | 0.294 (4) | 0.1721 (13) | 0.108 (16) | 0.3505 |
H82C | 0.382613 | 0.244894 | 0.187603 | 0.129* | 0.3505 |
H82D | 0.388079 | 0.310264 | 0.160654 | 0.129* | 0.3505 |
C821 | 0.3735 (8) | 0.375 (4) | 0.1911 (9) | 0.101 (15) | 0.3505 |
H82E | 0.364820 | 0.356555 | 0.204539 | 0.121* | 0.3505 |
H82F | 0.383865 | 0.397069 | 0.205949 | 0.121* | 0.3505 |
C822 | 0.3659 (8) | 0.451 (3) | 0.1682 (12) | 0.103 (15) | 0.3505 |
H82G | 0.375190 | 0.476100 | 0.157491 | 0.123* | 0.3505 |
H82H | 0.361686 | 0.498985 | 0.181096 | 0.123* | 0.3505 |
C823 | 0.3509 (7) | 0.419 (4) | 0.1419 (12) | 0.098 (15) | 0.3505 |
H82I | 0.347533 | 0.467747 | 0.126157 | 0.118* | 0.3505 |
H82J | 0.340812 | 0.404429 | 0.152323 | 0.118* | 0.3505 |
C15B | 0.668 (3) | 0.131 (13) | 0.672 (4) | 0.080* | 0.1126 |
H15D | 0.675249 | 0.152424 | 0.692590 | 0.120* | 0.1126 |
H15E | 0.670342 | 0.066747 | 0.669870 | 0.120* | 0.1126 |
H15F | 0.655846 | 0.139716 | 0.673485 | 0.120* | 0.1126 |
C818 | 0.5007 (5) | 0.856 (3) | 0.5191 (15) | 0.080* | 0.3709 |
H81C | 0.488838 | 0.870854 | 0.507863 | 0.096* | 0.3709 |
H81D | 0.500745 | 0.858980 | 0.542890 | 0.096* | 0.3709 |
C817 | 0.5135 (5) | 0.925 (2) | 0.5099 (14) | 0.080* | 0.3709 |
H81E | 0.510827 | 0.984591 | 0.518374 | 0.096* | 0.3709 |
H81F | 0.512040 | 0.929424 | 0.485923 | 0.096* | 0.3709 |
C816 | 0.5324 (5) | 0.900 (3) | 0.5238 (14) | 0.080* | 0.3709 |
H81G | 0.534198 | 0.902353 | 0.547900 | 0.096* | 0.3709 |
H81H | 0.540287 | 0.944571 | 0.516373 | 0.096* | 0.3709 |
C815 | 0.5366 (5) | 0.806 (3) | 0.5125 (14) | 0.080* | 0.3709 |
H81I | 0.548787 | 0.790708 | 0.521837 | 0.096* | 0.3709 |
H81J | 0.535389 | 0.804823 | 0.488501 | 0.096* | 0.3709 |
C814 | 0.5242 (6) | 0.737 (2) | 0.5239 (14) | 0.080* | 0.3709 |
H81K | 0.526952 | 0.676979 | 0.516536 | 0.096* | 0.3709 |
H81L | 0.525897 | 0.737141 | 0.547947 | 0.096* | 0.3709 |
C813 | 0.5053 (5) | 0.760 (3) | 0.5099 (14) | 0.080* | 0.3709 |
H81M | 0.497521 | 0.717486 | 0.518438 | 0.096* | 0.3709 |
H81N | 0.503331 | 0.754726 | 0.485935 | 0.096* | 0.3709 |
C810 | 0.7058 (9) | 0.402 (4) | 0.8468 (12) | 0.110 (17) | 0.3245 |
H81O | 0.716664 | 0.425262 | 0.859821 | 0.132* | 0.3245 |
H81P | 0.697582 | 0.390134 | 0.861880 | 0.132* | 0.3245 |
C811 | 0.6981 (8) | 0.473 (3) | 0.8218 (14) | 0.096 (16) | 0.3245 |
H81Q | 0.694340 | 0.524946 | 0.833454 | 0.116* | 0.3245 |
H81R | 0.707104 | 0.493030 | 0.809545 | 0.116* | 0.3245 |
C812 | 0.6825 (6) | 0.436 (4) | 0.7979 (12) | 0.083 (15) | 0.3245 |
H81S | 0.678491 | 0.482443 | 0.781249 | 0.100* | 0.3245 |
H81T | 0.672887 | 0.423526 | 0.809782 | 0.100* | 0.3245 |
C807 | 0.6871 (7) | 0.351 (4) | 0.7809 (11) | 0.091 (15) | 0.3245 |
H80M | 0.676584 | 0.327070 | 0.766836 | 0.110* | 0.3245 |
H80N | 0.695706 | 0.364955 | 0.766745 | 0.110* | 0.3245 |
C808 | 0.6946 (8) | 0.279 (3) | 0.8056 (15) | 0.102 (16) | 0.3245 |
H80O | 0.685348 | 0.256747 | 0.817006 | 0.123* | 0.3245 |
H80P | 0.698673 | 0.227489 | 0.793834 | 0.123* | 0.3245 |
C809 | 0.7098 (7) | 0.313 (4) | 0.8308 (15) | 0.106 (17) | 0.3245 |
H80Q | 0.719971 | 0.322057 | 0.820106 | 0.127* | 0.3245 |
H80R | 0.712805 | 0.267662 | 0.848022 | 0.127* | 0.3245 |
C14B | 0.706 (2) | 0.171 (14) | 0.530 (4) | 0.080* | 0.1126 |
H14D | 0.716831 | 0.167812 | 0.546680 | 0.120* | 0.1126 |
H14E | 0.707000 | 0.222919 | 0.516070 | 0.120* | 0.1126 |
H14F | 0.705126 | 0.116454 | 0.517094 | 0.120* | 0.1126 |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
I415 | 0.100 (3) | 0.034 (2) | 0.041 (3) | −0.0057 (19) | 0.020 (2) | 0.0052 (16) |
I312 | 0.086 (3) | 0.066 (3) | 0.073 (3) | −0.030 (2) | 0.044 (2) | −0.028 (3) |
I301 | 0.1125 (16) | 0.0418 (8) | 0.0962 (14) | −0.0026 (9) | 0.0171 (11) | −0.0129 (8) |
I311 | 0.136 (6) | 0.035 (3) | 0.072 (5) | 0.027 (3) | 0.046 (3) | 0.013 (3) |
I318 | 0.147 (2) | 0.0700 (12) | 0.0699 (11) | −0.0231 (12) | 0.0303 (12) | −0.0207 (9) |
I314 | 0.135 (2) | 0.0376 (9) | 0.1000 (15) | −0.0105 (10) | 0.0433 (13) | −0.0016 (9) |
I302 | 0.157 (2) | 0.0486 (10) | 0.0890 (15) | −0.0008 (11) | 0.0390 (14) | 0.0081 (9) |
I317 | 0.180 (3) | 0.0425 (9) | 0.0910 (14) | 0.0113 (12) | 0.0426 (15) | 0.0131 (9) |
I313 | 0.1285 (19) | 0.0452 (9) | 0.0848 (14) | 0.0036 (10) | −0.0022 (13) | −0.0301 (9) |
I416 | 0.060 (3) | 0.080 (4) | 0.074 (4) | −0.010 (2) | 0.014 (2) | 0.016 (3) |
I303 | 0.122 (4) | 0.057 (4) | 0.099 (5) | 0.004 (2) | 0.027 (3) | 0.009 (3) |
I307 | 0.080 (3) | 0.0490 (18) | 0.094 (3) | −0.0044 (15) | 0.0146 (18) | −0.0068 (17) |
I304 | 0.074 (3) | 0.117 (4) | 0.078 (4) | −0.020 (3) | 0.016 (3) | 0.018 (3) |
I308 | 0.136 (4) | 0.071 (3) | 0.079 (3) | 0.013 (2) | 0.042 (2) | 0.0043 (19) |
I305 | 0.128 (3) | 0.070 (3) | 0.079 (3) | −0.023 (2) | 0.035 (2) | −0.010 (2) |
I306 | 0.192 (5) | 0.059 (3) | 0.088 (3) | 0.023 (3) | 0.050 (3) | 0.011 (2) |
Zn36 | 0.086 (6) | 0.035 (6) | 0.058 (7) | 0.003 (4) | 0.038 (5) | 0.005 (5) |
Zn39 | 0.151 (4) | 0.0311 (14) | 0.0475 (17) | −0.006 (2) | 0.038 (2) | −0.0053 (12) |
Zn48 | 0.137 (4) | 0.0398 (18) | 0.0556 (18) | −0.011 (2) | 0.0254 (19) | −0.0040 (13) |
Zn37 | 0.123 (3) | 0.0270 (14) | 0.065 (2) | −0.0008 (16) | 0.012 (2) | −0.0073 (15) |
Zn32 | 0.068 (5) | 0.072 (9) | 0.056 (8) | −0.020 (5) | 0.015 (5) | −0.011 (6) |
Zn31 | 0.121 (3) | 0.0357 (16) | 0.084 (3) | −0.0018 (18) | 0.024 (2) | −0.0052 (17) |
Zn33 | 0.150 (7) | 0.046 (7) | 0.062 (5) | −0.007 (5) | 0.025 (6) | −0.002 (4) |
Zn34 | 0.077 (5) | 0.044 (4) | 0.075 (4) | 0.000 (3) | 0.021 (3) | 0.002 (3) |
N327 | 0.098 (15) | 0.044 (9) | 0.050 (10) | 0.010 (9) | 0.028 (10) | 0.006 (7) |
N324 | 0.15 (2) | 0.037 (9) | 0.057 (11) | 0.012 (11) | 0.012 (12) | 0.014 (8) |
N315 | 0.125 (18) | 0.032 (8) | 0.032 (8) | −0.008 (9) | 0.019 (9) | 0.001 (6) |
N336 | 0.179 (18) | 0.039 (7) | 0.041 (7) | −0.013 (9) | 0.040 (10) | −0.014 (6) |
N333 | 0.19 (2) | 0.026 (8) | 0.027 (7) | 0.003 (10) | 0.047 (10) | −0.004 (6) |
N322 | 0.105 (14) | 0.032 (6) | 0.034 (6) | 0.000 (7) | 0.019 (8) | 0.001 (5) |
N317 | 0.116 (17) | 0.033 (9) | 0.058 (11) | −0.001 (10) | 0.034 (11) | −0.004 (8) |
N323 | 0.177 (18) | 0.036 (7) | 0.039 (7) | −0.011 (9) | 0.042 (9) | −0.008 (6) |
N320 | 0.145 (16) | 0.020 (5) | 0.031 (6) | −0.005 (7) | 0.033 (8) | −0.012 (5) |
N326 | 0.19 (3) | 0.028 (8) | 0.030 (8) | 0.007 (12) | 0.028 (12) | 0.005 (6) |
N318 | 0.15 (2) | 0.038 (9) | 0.033 (8) | 0.001 (11) | 0.013 (11) | 0.011 (7) |
N328 | 0.18 (2) | 0.025 (8) | 0.032 (8) | 0.000 (10) | 0.028 (10) | −0.001 (6) |
N335 | 0.110 (17) | 0.045 (10) | 0.080 (14) | 0.001 (10) | 0.022 (12) | −0.009 (10) |
N321 | 0.130 (16) | 0.021 (6) | 0.036 (6) | −0.003 (7) | 0.025 (8) | −0.006 (5) |
N316 | 0.110 (16) | 0.050 (10) | 0.050 (10) | −0.013 (10) | 0.026 (10) | −0.020 (8) |
N332 | 0.16 (2) | 0.044 (10) | 0.055 (11) | −0.035 (11) | 0.051 (12) | −0.023 (8) |
N310 | 0.116 (16) | 0.053 (10) | 0.040 (9) | 0.002 (10) | 0.026 (9) | 0.003 (8) |
N314 | 0.112 (18) | 0.065 (12) | 0.051 (10) | 0.013 (12) | 0.016 (11) | −0.020 (9) |
N325 | 0.17 (3) | 0.030 (9) | 0.093 (16) | −0.030 (12) | −0.033 (16) | 0.009 (10) |
N311 | 0.20 (3) | 0.027 (9) | 0.057 (11) | −0.016 (12) | 0.049 (14) | −0.003 (8) |
N309 | 0.107 (16) | 0.046 (10) | 0.050 (10) | −0.004 (9) | 0.021 (10) | −0.013 (8) |
N319 | 0.18 (2) | 0.029 (8) | 0.037 (9) | −0.011 (11) | 0.022 (11) | 0.011 (7) |
C357 | 0.103 (17) | 0.031 (9) | 0.037 (9) | −0.002 (10) | 0.012 (10) | 0.005 (7) |
C343 | 0.100 (18) | 0.021 (8) | 0.044 (10) | −0.009 (10) | 0.013 (11) | −0.007 (7) |
N330 | 0.105 (17) | 0.038 (10) | 0.079 (13) | −0.006 (10) | 0.028 (12) | −0.021 (9) |
N302 | 0.13 (2) | 0.060 (12) | 0.065 (13) | 0.000 (13) | 0.018 (13) | −0.009 (10) |
N301 | 0.146 (15) | 0.073 (12) | 0.061 (11) | −0.003 (11) | 0.024 (10) | −0.017 (9) |
C388 | 0.16 (3) | 0.023 (9) | 0.041 (11) | −0.007 (12) | 0.018 (14) | −0.003 (8) |
N312 | 0.116 (18) | 0.063 (13) | 0.060 (12) | 0.007 (12) | 0.012 (12) | 0.002 (10) |
C370 | 0.102 (17) | 0.029 (9) | 0.047 (11) | 0.003 (10) | 0.018 (11) | −0.013 (8) |
N334 | 0.15 (2) | 0.047 (11) | 0.074 (13) | −0.014 (12) | 0.035 (13) | −0.019 (10) |
N308 | 0.104 (16) | 0.043 (10) | 0.078 (13) | 0.013 (10) | 0.025 (11) | −0.023 (9) |
C379 | 0.12 (2) | 0.040 (11) | 0.041 (11) | −0.017 (12) | 0.026 (12) | 0.001 (9) |
C365 | 0.157 (19) | 0.038 (9) | 0.049 (8) | −0.001 (10) | 0.043 (10) | −0.003 (6) |
C360 | 0.100 (15) | 0.027 (6) | 0.035 (7) | −0.006 (7) | 0.020 (9) | −0.001 (5) |
C364 | 0.144 (18) | 0.039 (7) | 0.034 (8) | 0.004 (9) | 0.039 (10) | 0.010 (6) |
C344 | 0.087 (17) | 0.048 (12) | 0.049 (11) | 0.006 (11) | 0.008 (11) | −0.008 (9) |
N307 | 0.131 (19) | 0.059 (12) | 0.057 (11) | −0.020 (12) | 0.024 (12) | −0.009 (9) |
N306 | 0.116 (13) | 0.060 (11) | 0.069 (11) | −0.009 (10) | 0.028 (11) | −0.014 (8) |
C368 | 0.16 (3) | 0.022 (10) | 0.081 (17) | 0.008 (13) | −0.004 (17) | 0.004 (10) |
C321 | 0.108 (19) | 0.039 (10) | 0.056 (12) | −0.015 (11) | 0.021 (12) | −0.021 (9) |
C326 | 0.12 (2) | 0.049 (12) | 0.047 (12) | 0.002 (13) | 0.008 (12) | 0.012 (10) |
C349 | 0.093 (19) | 0.048 (12) | 0.058 (13) | −0.003 (12) | 0.015 (12) | −0.013 (10) |
C348 | 0.12 (2) | 0.056 (13) | 0.037 (10) | −0.005 (13) | 0.025 (12) | 0.021 (9) |
C345 | 0.12 (2) | 0.047 (11) | 0.025 (8) | −0.005 (12) | 0.017 (10) | −0.013 (8) |
C381 | 0.15 (3) | 0.021 (9) | 0.072 (15) | −0.016 (12) | 0.037 (16) | −0.009 (9) |
N331 | 0.168 (18) | 0.045 (7) | 0.054 (9) | −0.017 (10) | 0.040 (10) | −0.022 (7) |
N313 | 0.100 (13) | 0.039 (9) | 0.101 (15) | 0.007 (9) | 0.008 (10) | −0.001 (9) |
C355 | 0.17 (3) | 0.059 (13) | 0.026 (9) | −0.001 (15) | 0.038 (12) | 0.011 (9) |
N329 | 0.117 (19) | 0.062 (13) | 0.054 (11) | 0.003 (13) | 0.033 (13) | −0.001 (9) |
C399 | 0.113 (19) | 0.026 (9) | 0.050 (11) | 0.005 (10) | 0.022 (11) | −0.001 (8) |
N304 | 0.13 (2) | 0.078 (14) | 0.058 (12) | −0.012 (13) | 0.027 (12) | −0.014 (11) |
C397 | 0.15 (2) | 0.023 (9) | 0.060 (13) | −0.007 (11) | 0.040 (14) | 0.003 (9) |
C363 | 0.135 (18) | 0.036 (7) | 0.054 (9) | −0.003 (9) | 0.038 (10) | −0.008 (7) |
C362 | 0.14 (2) | 0.039 (8) | 0.035 (7) | −0.006 (10) | 0.024 (9) | 0.001 (6) |
C354 | 0.11 (2) | 0.047 (12) | 0.063 (14) | −0.006 (12) | 0.036 (13) | −0.003 (10) |
C327 | 0.12 (2) | 0.026 (9) | 0.047 (11) | −0.011 (10) | 0.018 (12) | −0.005 (8) |
C375 | 0.13 (3) | 0.056 (14) | 0.064 (14) | −0.015 (15) | 0.040 (15) | −0.031 (12) |
C380 | 0.105 (19) | 0.039 (11) | 0.039 (10) | 0.004 (11) | 0.015 (11) | 0.008 (8) |
C353 | 0.15 (3) | 0.027 (9) | 0.042 (11) | −0.004 (12) | 0.030 (13) | −0.022 (8) |
N303 | 0.13 (2) | 0.034 (10) | 0.089 (15) | 0.005 (11) | 0.040 (14) | 0.007 (9) |
C332 | 0.11 (2) | 0.038 (12) | 0.13 (3) | −0.001 (13) | 0.012 (18) | −0.036 (15) |
C393 | 0.17 (2) | 0.033 (8) | 0.043 (9) | −0.012 (10) | 0.044 (11) | −0.005 (7) |
C308 | 0.088 (18) | 0.076 (16) | 0.053 (13) | 0.006 (13) | 0.020 (12) | −0.008 (11) |
C406 | 0.19 (2) | 0.038 (7) | 0.031 (8) | −0.020 (11) | 0.039 (11) | −0.015 (6) |
C303 | 0.126 (16) | 0.103 (18) | 0.093 (16) | −0.005 (14) | 0.016 (13) | −0.056 (14) |
O3A | 0.095 (17) | 0.050 (13) | 0.082 (16) | −0.005 (12) | 0.028 (13) | 0.023 (12) |
C390 | 0.16 (3) | 0.046 (12) | 0.042 (11) | 0.016 (14) | −0.002 (14) | −0.007 (10) |
C389 | 0.12 (2) | 0.046 (12) | 0.043 (11) | −0.003 (13) | −0.006 (13) | −0.008 (9) |
C372 | 0.17 (3) | 0.048 (12) | 0.028 (9) | 0.010 (14) | 0.021 (12) | 0.010 (9) |
C342 | 0.14 (2) | 0.027 (9) | 0.033 (9) | 0.008 (11) | 0.002 (11) | 0.008 (7) |
C306 | 0.093 (19) | 0.071 (16) | 0.065 (14) | −0.008 (14) | 0.019 (13) | 0.007 (12) |
C378 | 0.14 (3) | 0.058 (14) | 0.056 (13) | −0.025 (15) | 0.045 (15) | −0.015 (11) |
C371 | 0.12 (2) | 0.027 (10) | 0.080 (16) | −0.011 (11) | 0.025 (14) | −0.009 (10) |
C361 | 0.119 (18) | 0.033 (7) | 0.042 (8) | −0.002 (9) | 0.028 (10) | 0.001 (6) |
C316 | 0.121 (14) | 0.053 (12) | 0.056 (12) | −0.008 (11) | 0.036 (11) | −0.014 (9) |
C404 | 0.15 (2) | 0.050 (9) | 0.044 (8) | −0.014 (11) | 0.033 (11) | −0.009 (6) |
C395 | 0.17 (2) | 0.045 (9) | 0.049 (9) | 0.004 (11) | 0.032 (11) | −0.009 (7) |
C398 | 0.109 (19) | 0.038 (11) | 0.061 (13) | −0.013 (11) | 0.032 (12) | −0.021 (10) |
C324 | 0.080 (16) | 0.070 (15) | 0.054 (12) | −0.024 (12) | 0.015 (11) | 0.005 (11) |
C325 | 0.12 (2) | 0.016 (8) | 0.062 (13) | 0.006 (10) | 0.030 (13) | 0.013 (8) |
C392 | 0.20 (2) | 0.038 (9) | 0.052 (9) | −0.016 (11) | 0.053 (12) | −0.011 (7) |
C387 | 0.11 (2) | 0.045 (12) | 0.084 (17) | −0.006 (12) | 0.034 (15) | −0.005 (11) |
C394 | 0.17 (2) | 0.037 (8) | 0.052 (9) | 0.001 (11) | 0.032 (11) | −0.006 (7) |
N305 | 0.16 (3) | 0.080 (17) | 0.080 (16) | −0.018 (18) | 0.055 (17) | 0.016 (14) |
C369 | 0.18 (3) | 0.024 (9) | 0.035 (10) | 0.007 (12) | 0.026 (13) | 0.007 (8) |
C384 | 0.19 (3) | 0.037 (12) | 0.059 (14) | −0.011 (15) | 0.030 (16) | −0.025 (10) |
O2A | 0.12 (2) | 0.036 (11) | 0.073 (15) | 0.015 (12) | 0.012 (14) | −0.020 (11) |
C367 | 0.17 (2) | 0.019 (7) | 0.068 (10) | −0.007 (10) | 0.046 (11) | 0.001 (6) |
C356 | 0.13 (2) | 0.051 (12) | 0.037 (10) | −0.012 (13) | 0.020 (12) | 0.005 (9) |
C319 | 0.15 (3) | 0.048 (13) | 0.088 (19) | −0.001 (15) | 0.040 (18) | 0.009 (13) |
C403 | 0.14 (2) | 0.040 (11) | 0.052 (12) | 0.003 (12) | 0.020 (13) | 0.013 (9) |
C328 | 0.13 (2) | 0.040 (12) | 0.073 (15) | 0.009 (13) | 0.025 (15) | −0.014 (11) |
C352 | 0.10 (2) | 0.034 (10) | 0.056 (12) | 0.004 (11) | 0.014 (12) | −0.013 (9) |
C396 | 0.16 (3) | 0.032 (10) | 0.062 (13) | −0.032 (13) | 0.048 (15) | −0.019 (9) |
C402 | 0.20 (3) | 0.031 (11) | 0.060 (14) | −0.001 (15) | 0.031 (17) | 0.019 (10) |
C385 | 0.13 (3) | 0.077 (18) | 0.045 (12) | 0.012 (17) | −0.003 (14) | −0.005 (11) |
C313 | 0.15 (3) | 0.069 (16) | 0.051 (13) | 0.025 (17) | 0.024 (15) | −0.009 (11) |
C322 | 0.14 (3) | 0.051 (13) | 0.061 (14) | 0.011 (14) | 0.015 (15) | −0.007 (11) |
C386 | 0.15 (3) | 0.047 (13) | 0.058 (14) | −0.009 (15) | 0.038 (16) | −0.024 (11) |
C334 | 0.11 (2) | 0.033 (11) | 0.088 (17) | 0.013 (11) | 0.012 (15) | −0.017 (11) |
C401 | 0.11 (2) | 0.049 (13) | 0.093 (19) | −0.007 (13) | 0.025 (16) | −0.012 (13) |
C373 | 0.10 (2) | 0.065 (16) | 0.090 (19) | 0.002 (15) | 0.032 (16) | −0.009 (14) |
C339 | 0.103 (15) | 0.051 (12) | 0.063 (12) | −0.007 (10) | 0.015 (10) | −0.006 (9) |
C346 | 0.083 (17) | 0.061 (14) | 0.083 (16) | −0.003 (12) | 0.022 (13) | −0.031 (12) |
C376 | 0.20 (4) | 0.09 (2) | 0.09 (2) | −0.02 (2) | 0.08 (3) | −0.038 (18) |
C5A | 0.11 (2) | 0.024 (12) | 0.065 (16) | −0.010 (13) | 0.048 (15) | −0.009 (11) |
C374 | 0.16 (3) | 0.054 (15) | 0.083 (19) | −0.013 (17) | 0.021 (19) | −0.023 (13) |
C309 | 0.13 (3) | 0.078 (19) | 0.082 (19) | −0.016 (18) | 0.042 (18) | −0.035 (15) |
C405 | 0.17 (2) | 0.041 (8) | 0.040 (8) | −0.013 (11) | 0.037 (11) | −0.003 (7) |
C7A | 0.088 (18) | 0.030 (13) | 0.062 (15) | 0.003 (13) | 0.016 (14) | −0.002 (12) |
C358 | 0.19 (3) | 0.027 (10) | 0.054 (13) | 0.002 (13) | 0.043 (16) | −0.009 (9) |
C391 | 0.21 (2) | 0.049 (8) | 0.032 (8) | −0.017 (11) | 0.044 (11) | −0.023 (7) |
C329 | 0.15 (3) | 0.042 (12) | 0.061 (14) | 0.000 (14) | 0.032 (15) | 0.011 (10) |
C4A | 0.091 (18) | 0.027 (12) | 0.049 (14) | −0.006 (12) | 0.029 (13) | −0.006 (11) |
C323 | 0.18 (3) | 0.041 (12) | 0.065 (15) | −0.008 (15) | 0.046 (17) | −0.008 (11) |
C3A | 0.083 (19) | 0.028 (12) | 0.038 (13) | −0.009 (12) | 0.027 (13) | 0.008 (10) |
C408 | 0.25 (2) | 0.044 (8) | 0.032 (9) | 0.002 (12) | 0.046 (13) | −0.015 (7) |
C347 | 0.16 (3) | 0.055 (15) | 0.068 (16) | −0.019 (17) | 0.048 (19) | −0.028 (12) |
C366 | 0.20 (2) | 0.041 (8) | 0.056 (10) | −0.003 (11) | 0.046 (13) | −0.001 (7) |
O1A | 0.13 (2) | 0.044 (12) | 0.056 (13) | −0.023 (13) | 0.041 (14) | −0.030 (10) |
C400 | 0.26 (4) | 0.027 (11) | 0.066 (16) | 0.000 (17) | 0.05 (2) | −0.003 (10) |
C336 | 0.18 (3) | 0.053 (15) | 0.080 (19) | 0.005 (18) | 0.03 (2) | 0.001 (14) |
C330 | 0.33 (5) | 0.041 (13) | 0.058 (15) | 0.02 (2) | 0.07 (2) | 0.024 (12) |
C359 | 0.21 (3) | 0.035 (11) | 0.047 (12) | −0.001 (15) | 0.054 (16) | 0.010 (9) |
C318 | 0.125 (16) | 0.063 (13) | 0.080 (14) | −0.010 (11) | 0.030 (12) | −0.024 (11) |
C335 | 0.19 (3) | 0.038 (12) | 0.10 (2) | 0.003 (16) | 0.08 (2) | −0.010 (13) |
C317 | 0.118 (14) | 0.069 (14) | 0.071 (14) | −0.006 (11) | 0.030 (12) | −0.023 (11) |
C331 | 0.21 (3) | 0.035 (11) | 0.053 (13) | 0.016 (15) | 0.049 (17) | 0.017 (10) |
C1A | 0.12 (2) | 0.029 (13) | 0.062 (17) | 0.015 (15) | 0.050 (16) | 0.018 (12) |
C12A | 0.078 (18) | 0.043 (14) | 0.071 (17) | −0.005 (14) | 0.010 (15) | 0.021 (13) |
C307 | 0.16 (3) | 0.049 (13) | 0.059 (14) | −0.006 (17) | 0.039 (17) | −0.003 (11) |
C382 | 0.12 (3) | 0.048 (14) | 0.12 (2) | 0.004 (15) | 0.018 (19) | −0.015 (15) |
C333 | 0.18 (3) | 0.050 (14) | 0.072 (17) | 0.016 (17) | 0.020 (18) | 0.002 (12) |
C320 | 0.17 (3) | 0.050 (14) | 0.078 (18) | −0.022 (17) | 0.020 (19) | 0.008 (13) |
C6A | 0.14 (2) | 0.029 (14) | 0.056 (16) | −0.014 (16) | 0.044 (17) | 0.000 (12) |
C312 | 0.24 (5) | 0.043 (14) | 0.081 (19) | 0.02 (2) | 0.06 (2) | 0.016 (14) |
C377 | 0.12 (3) | 0.064 (17) | 0.11 (2) | −0.003 (17) | 0.03 (2) | −0.021 (16) |
C301 | 0.133 (16) | 0.119 (18) | 0.111 (18) | 0.006 (15) | 0.001 (14) | −0.071 (15) |
C383 | 0.27 (5) | 0.043 (14) | 0.068 (18) | −0.04 (2) | 0.07 (3) | −0.035 (13) |
C340 | 0.106 (15) | 0.14 (3) | 0.13 (2) | 0.012 (17) | −0.002 (15) | −0.08 (2) |
C350 | 0.15 (3) | 0.11 (3) | 0.12 (3) | −0.02 (2) | 0.03 (2) | −0.09 (2) |
C407 | 0.26 (3) | 0.028 (8) | 0.046 (9) | 0.000 (13) | 0.067 (13) | −0.008 (7) |
C304 | 0.151 (16) | 0.124 (19) | 0.121 (19) | 0.006 (16) | 0.011 (15) | −0.081 (16) |
C8A | 0.11 (2) | 0.021 (12) | 0.081 (18) | 0.006 (13) | 0.017 (16) | −0.018 (12) |
C11A | 0.08 (2) | 0.028 (14) | 0.11 (2) | −0.003 (14) | −0.007 (18) | 0.026 (15) |
C314 | 0.117 (15) | 0.22 (4) | 0.19 (3) | −0.030 (16) | 0.038 (16) | −0.16 (4) |
C310 | 0.12 (3) | 0.09 (2) | 0.19 (4) | −0.02 (2) | 0.08 (3) | −0.07 (3) |
C337 | 0.101 (15) | 0.18 (4) | 0.24 (4) | 0.021 (18) | −0.018 (18) | −0.15 (4) |
C338 | 0.104 (14) | 0.11 (2) | 0.15 (2) | 0.020 (15) | −0.005 (16) | −0.09 (2) |
C305 | 0.154 (17) | 0.106 (18) | 0.116 (17) | 0.018 (15) | 0.009 (15) | −0.066 (14) |
C2A | 0.10 (2) | 0.041 (15) | 0.059 (16) | 0.014 (15) | 0.028 (16) | −0.001 (13) |
C351 | 0.15 (3) | 0.09 (2) | 0.14 (3) | −0.01 (2) | 0.05 (2) | −0.07 (2) |
C315 | 0.121 (16) | 0.14 (3) | 0.13 (2) | −0.028 (16) | 0.043 (15) | −0.10 (2) |
C311 | 0.20 (4) | 0.08 (2) | 0.09 (2) | −0.01 (3) | 0.02 (3) | −0.031 (18) |
C302 | 0.136 (17) | 0.117 (19) | 0.127 (19) | 0.007 (14) | 0.003 (15) | −0.081 (16) |
C9A | 0.10 (2) | 0.031 (14) | 0.10 (2) | 0.011 (15) | −0.005 (19) | −0.036 (15) |
C14A | 0.10 (3) | 0.06 (2) | 0.11 (3) | 0.01 (2) | 0.02 (2) | −0.05 (2) |
C10A | 0.10 (2) | 0.034 (16) | 0.12 (3) | 0.005 (16) | −0.01 (2) | 0.010 (17) |
C341 | 0.107 (15) | 0.15 (3) | 0.20 (3) | 0.016 (17) | 0.002 (17) | −0.11 (3) |
C15A | 0.08 (3) | 0.07 (3) | 0.13 (3) | 0.00 (2) | 0.06 (3) | 0.01 (2) |
C13A | 0.13 (3) | 0.025 (14) | 0.08 (2) | −0.011 (16) | 0.02 (2) | 0.001 (14) |
I315 | 0.321 (13) | 0.036 (3) | 0.064 (4) | 0.001 (5) | 0.051 (6) | 0.004 (2) |
Zn38 | 0.137 (4) | 0.0398 (18) | 0.0556 (18) | −0.011 (2) | 0.0254 (19) | −0.0040 (13) |
I316 | 0.265 (12) | 0.114 (7) | 0.078 (5) | −0.053 (6) | 0.032 (6) | 0.016 (4) |
I309 | 0.352 (4) | 0.0351 (8) | 0.0545 (9) | 0.0204 (14) | 0.0302 (15) | 0.0051 (7) |
Zn35 | 0.172 (4) | 0.0430 (15) | 0.0421 (15) | −0.0236 (19) | 0.0116 (18) | 0.0062 (12) |
I310 | 0.152 (2) | 0.176 (3) | 0.0742 (12) | −0.0562 (19) | 0.0091 (13) | 0.0473 (14) |
I403 | 0.394 (19) | 0.051 (4) | 0.080 (4) | −0.008 (7) | 0.043 (9) | 0.006 (3) |
Zn42 | 0.27 (2) | 0.053 (8) | 0.055 (10) | −0.019 (9) | 0.034 (9) | 0.010 (7) |
I404 | 0.235 (12) | 0.176 (12) | 0.100 (7) | −0.071 (8) | 0.045 (7) | 0.012 (6) |
I407 | 0.164 (9) | 0.086 (6) | 0.39 (2) | 0.033 (6) | −0.075 (11) | −0.131 (10) |
Zn44 | 0.134 (15) | 0.048 (8) | 0.32 (3) | 0.013 (8) | −0.026 (15) | −0.042 (12) |
I408 | 0.159 (9) | 0.075 (6) | 0.40 (2) | −0.002 (5) | 0.065 (12) | 0.108 (9) |
I405 | 0.37 (2) | 0.080 (8) | 0.263 (19) | 0.078 (12) | 0.243 (16) | 0.089 (11) |
Zn43 | 0.289 (16) | 0.042 (11) | 0.120 (14) | 0.005 (12) | 0.154 (12) | 0.006 (9) |
I406 | 0.49 (2) | 0.077 (7) | 0.052 (4) | −0.104 (9) | 0.026 (7) | −0.010 (4) |
I411 | 0.447 (15) | 0.039 (3) | 0.061 (5) | 0.032 (5) | 0.091 (6) | 0.023 (3) |
Zn46 | 0.314 (14) | 0.029 (7) | 0.028 (5) | −0.022 (7) | 0.068 (7) | −0.013 (5) |
I412 | 0.317 (11) | 0.080 (6) | 0.093 (6) | −0.043 (6) | 0.092 (6) | −0.066 (5) |
I414 | 0.10 (2) | 0.10 (2) | 0.41 (6) | −0.007 (17) | 0.11 (3) | −0.10 (3) |
Zn47 | 0.123 (3) | 0.0270 (14) | 0.065 (2) | −0.0008 (16) | 0.012 (2) | −0.0073 (15) |
I413 | 0.073 (14) | 0.105 (18) | 0.083 (15) | 0.000 (14) | −0.024 (13) | −0.027 (13) |
C802 | 0.12 (3) | 0.09 (3) | 0.09 (3) | −0.04 (3) | −0.04 (2) | 0.03 (2) |
C803 | 0.13 (3) | 0.08 (3) | 0.09 (3) | −0.04 (3) | −0.03 (2) | 0.04 (2) |
C804 | 0.14 (3) | 0.09 (3) | 0.10 (3) | −0.04 (3) | −0.03 (2) | 0.03 (2) |
C805 | 0.14 (3) | 0.10 (3) | 0.09 (3) | −0.04 (3) | −0.03 (2) | 0.02 (2) |
C806 | 0.13 (3) | 0.11 (3) | 0.10 (3) | −0.03 (3) | −0.03 (2) | 0.03 (2) |
C801 | 0.11 (3) | 0.10 (3) | 0.09 (3) | −0.04 (3) | −0.03 (2) | 0.04 (3) |
C824 | 0.10 (3) | 0.12 (3) | 0.04 (2) | −0.02 (3) | 0.040 (19) | 0.031 (19) |
C819 | 0.12 (3) | 0.13 (3) | 0.07 (2) | −0.02 (3) | 0.03 (2) | 0.04 (2) |
C820 | 0.11 (3) | 0.14 (4) | 0.08 (3) | −0.01 (3) | 0.02 (2) | 0.04 (2) |
C821 | 0.11 (3) | 0.13 (4) | 0.06 (2) | −0.03 (3) | 0.03 (2) | 0.04 (2) |
C822 | 0.13 (4) | 0.12 (3) | 0.06 (2) | −0.02 (3) | 0.02 (2) | 0.03 (2) |
C823 | 0.11 (3) | 0.13 (3) | 0.06 (2) | −0.01 (3) | 0.03 (2) | 0.01 (2) |
C810 | 0.09 (3) | 0.15 (4) | 0.09 (3) | −0.02 (3) | 0.01 (2) | −0.03 (3) |
C811 | 0.08 (3) | 0.13 (4) | 0.08 (3) | −0.03 (3) | 0.01 (2) | −0.04 (2) |
C812 | 0.06 (3) | 0.13 (4) | 0.07 (3) | −0.02 (2) | 0.03 (2) | −0.05 (2) |
C807 | 0.07 (3) | 0.13 (4) | 0.08 (3) | −0.01 (3) | 0.03 (2) | −0.05 (2) |
C808 | 0.09 (3) | 0.14 (4) | 0.09 (3) | 0.00 (3) | 0.03 (2) | −0.05 (3) |
C809 | 0.09 (3) | 0.15 (4) | 0.08 (3) | −0.01 (3) | 0.03 (2) | −0.02 (3) |
Geometric parameters (Å, º) top I415—Zn48 | 2.521 (10) | C334—C335 | 1.46 (4) |
I312—Zn36 | 2.522 (11) | C334—C333 | 1.38 (3) |
I301—Zn31 | 2.545 (4) | C401—H401 | 0.9500 |
I311—Zn36 | 2.541 (9) | C401—C400 | 1.37 (3) |
I318—Zn39 | 2.521 (6) | C373—H373 | 0.9500 |
I314—Zn37 | 2.550 (5) | C373—C374 | 1.46 (4) |
I302—Zn31 | 2.535 (5) | C339—C340 | 1.36 (4) |
I317—Zn39 | 2.534 (5) | C339—C338 | 1.33 (4) |
I313—Zn37 | 2.504 (4) | C346—H346 | 0.9500 |
I416—Zn48 | 2.550 (11) | C346—C347 | 1.41 (3) |
I303—Zn32 | 2.528 (10) | C376—H376 | 0.9500 |
I307—Zn34 | 2.541 (9) | C376—C377 | 1.39 (5) |
I304—Zn32 | 2.513 (8) | C5A—C4A | 1.392 (17) |
I308—Zn34 | 2.549 (8) | C5A—C6A | 1.387 (17) |
I305—Zn33 | 2.520 (9) | C5A—C13A | 1.495 (18) |
I306—Zn33 | 2.528 (9) | C374—H374 | 0.9500 |
Zn36—N317i | 2.04 (2) | C309—C307 | 1.48 (4) |
Zn36—N323 | 2.078 (17) | C309—C310 | 1.39 (4) |
Zn39—N336 | 2.076 (16) | C405—H405 | 0.9500 |
Zn39—N329ii | 2.08 (2) | C7A—C4A | 1.50 (3) |
Zn48—N330 | 2.06 (2) | C7A—C12A | 1.401 (17) |
Zn48—N331 | 2.06 (2) | C7A—C8A | 1.390 (17) |
Zn37—N324 | 2.124 (17) | C358—H358 | 0.9500 |
Zn37—N325 | 1.88 (3) | C358—C359 | 1.37 (3) |
Zn32—N307 | 2.06 (2) | C391—H391 | 0.9500 |
Zn32—N306 | 2.08 (2) | C329—H329 | 0.9500 |
Zn31—N335iii | 2.09 (2) | C4A—C3A | 1.388 (17) |
Zn31—N301 | 2.10 (3) | C323—H323 | 0.9500 |
Zn33—N311 | 2.15 (2) | C3A—H3A | 0.9500 |
Zn33—N305iv | 2.12 (3) | C3A—C2A | 1.389 (17) |
Zn34—N312 | 2.11 (2) | C408—H408 | 0.9500 |
Zn34—N313 | 2.07 (2) | C408—C407 | 1.40 (3) |
N327—C379 | 1.31 (3) | C347—H347 | 0.9500 |
N327—C378 | 1.31 (3) | C366—H366 | 0.9500 |
N324—C368 | 1.34 (3) | O1A—H1A | 0.8400 |
N324—C372 | 1.29 (3) | O1A—C13A | 1.415 (18) |
N324—Zn47 | 2.12 (3) | C400—H400 | 0.9500 |
N324—Zn57 | 2.26 (4) | C336—H336 | 0.9500 |
N315—C343 | 1.34 (3) | C336—C335 | 1.37 (3) |
N315—C342 | 1.33 (3) | C330—H330 | 0.9500 |
N336—C404 | 1.35 (3) | C330—C331 | 1.45 (4) |
N336—C408 | 1.27 (3) | C359—H359 | 0.9500 |
N336—Zn49 | 2.34 (5) | C318—H318 | 0.9500 |
N333—C397 | 1.34 (3) | C318—C317 | 1.37 (4) |
N333—C396 | 1.27 (3) | C335—H335 | 0.9500 |
N322—C362 | 1.34 (2) | C317—H317 | 0.9500 |
N322—C361 | 1.36 (2) | C331—H331 | 0.9500 |
N317—C348 | 1.38 (3) | C1A—H1AA | 0.9500 |
N317—C347 | 1.31 (4) | C1A—C6A | 1.385 (17) |
N317—Zn46v | 2.07 (2) | C1A—C2A | 1.384 (17) |
N317—Zn56v | 2.26 (14) | C12A—C11A | 1.392 (17) |
N323—C365 | 1.31 (3) | C382—H382 | 0.9500 |
N323—C366 | 1.37 (3) | C382—C383 | 1.43 (4) |
N323—Zn46 | 2.079 (18) | C333—H333 | 0.9500 |
N323—Zn56 | 2.08 (2) | C320—H320 | 0.9500 |
N320—C360 | 1.32 (2) | C6A—H6A | 0.9500 |
N320—C362 | 1.35 (2) | C312—H312 | 0.9500 |
N326—C380 | 1.38 (3) | C377—H377 | 0.9500 |
N326—C378 | 1.34 (3) | C301—H301 | 0.9500 |
N318—C354 | 1.29 (3) | C301—C302 | 1.39 (5) |
N318—C350 | 1.32 (4) | C383—H383 | 0.9500 |
N318—Zn35 | 2.06 (2) | C383—Zn49vii | 2.35 (6) |
N328—C379 | 1.39 (3) | C340—H340 | 0.9500 |
N328—C380 | 1.37 (3) | C340—C341 | 1.48 (5) |
N335—C402 | 1.29 (3) | C350—H350 | 0.9500 |
N335—C401 | 1.34 (3) | C350—C351 | 1.41 (4) |
N335—Zn41vi | 2.12 (4) | C407—H407 | 0.9500 |
N321—C360 | 1.35 (2) | C304—H304 | 0.9500 |
N321—C361 | 1.32 (2) | C304—C305 | 1.49 (5) |
N316—C343 | 1.35 (3) | C8A—C9A | 1.392 (17) |
N316—C344 | 1.37 (3) | C11A—H11A | 0.9500 |
N332—C398 | 1.32 (3) | C11A—C10A | 1.384 (18) |
N332—C396 | 1.39 (3) | C314—H314 | 0.9500 |
N310—C326 | 1.40 (3) | C314—C315 | 1.35 (4) |
N310—C325 | 1.35 (2) | C310—H310 | 0.9500 |
N314—C344 | 1.31 (3) | C310—C311 | 1.44 (4) |
N314—C342 | 1.30 (3) | C337—H337 | 0.9500 |
N325—C373 | 1.49 (3) | C337—C338 | 1.37 (5) |
N325—C377 | 1.25 (3) | C338—H338 | 0.9500 |
N325—Zn47 | 1.89 (3) | C305—H305 | 0.9500 |
N325—Zn57 | 2.31 (4) | C2A—H2A | 0.9500 |
N311—C329 | 1.32 (3) | C351—H351 | 0.9500 |
N311—C330 | 1.29 (3) | C315—H315 | 0.9500 |
N311—Zn43 | 2.13 (2) | C311—H311 | 0.9500 |
N311—Zn53 | 2.36 (5) | C311—Zn53viii | 2.55 (6) |
N309—C324 | 1.40 (3) | C302—H302 | 0.9500 |
N309—C325 | 1.24 (3) | C9A—H9A | 0.9500 |
N319—C355 | 1.26 (3) | C9A—C10A | 1.387 (18) |
N319—C359 | 1.30 (3) | C14A—H14A | 0.9800 |
N319—Zn35 | 2.069 (15) | C14A—H14B | 0.9800 |
C357—C360 | 1.50 (2) | C14A—H14C | 0.9799 |
C357—C356 | 1.35 (3) | C10A—H10A | 0.9500 |
C357—C358 | 1.35 (3) | C341—H341 | 0.9500 |
C343—C345 | 1.49 (3) | C15A—H15A | 0.9799 |
N330—C390 | 1.24 (3) | C15A—H15B | 0.9800 |
N330—C386 | 1.31 (3) | C15A—H15C | 0.9801 |
N330—Zn38 | 2.05 (2) | C13A—H13A | 0.9900 |
N330—Zn58 | 2.46 (9) | C13A—H13B | 0.9900 |
N302—C308 | 1.35 (3) | I315—Zn38 | 2.513 (10) |
N302—C306 | 1.31 (3) | Zn38—I316 | 2.543 (11) |
N301—C301 | 1.32 (4) | I309—Zn35 | 2.517 (4) |
N301—C305 | 1.23 (4) | Zn35—I310 | 2.542 (5) |
N301—Zn41 | 2.09 (3) | I403—Zn42 | 2.530 (12) |
C388—C380 | 1.47 (3) | Zn42—I404 | 2.513 (13) |
C388—C389 | 1.35 (4) | I515—Zn58 | 2.56 (12) |
C388—C387 | 1.32 (3) | I516—Zn58 | 1.89 (13) |
N312—C332 | 1.33 (4) | I407—Zn44 | 2.524 (14) |
N312—C336 | 1.28 (3) | Zn44—I408 | 2.545 (16) |
N312—Zn44 | 2.10 (2) | I405—Zn43 | 2.520 (15) |
C370—C362 | 1.51 (3) | Zn43—I406 | 2.532 (16) |
C370—C371 | 1.42 (3) | I505—Zn53 | 2.45 (5) |
C370—C369 | 1.33 (3) | I506—Zn53 | 2.55 (5) |
N334—C397 | 1.39 (3) | I418—Zn49 | 2.41 (5) |
N334—C398 | 1.36 (3) | I417—Zn49 | 2.58 (5) |
N308—C326 | 1.32 (3) | I401—Zn41 | 2.516 (18) |
N308—C324 | 1.30 (3) | Zn41—I402 | 2.548 (19) |
C379—C381 | 1.47 (3) | I411—Zn46 | 2.538 (13) |
C365—H365 | 0.9500 | Zn46—I412 | 2.519 (14) |
C365—C364 | 1.41 (3) | I511—Zn56 | 2.58 (15) |
C364—H364 | 0.9500 | I512—Zn56 | 2.42 (16) |
C364—C363 | 1.33 (3) | I414—Zn47 | 2.565 (19) |
C344—C352 | 1.46 (3) | Zn47—I413 | 2.519 (18) |
N307—C319 | 1.32 (3) | Zn57—I514 | 2.48 (5) |
N307—C323 | 1.33 (3) | Zn57—I513 | 2.45 (5) |
N307—Zn42 | 2.06 (2) | C4B—C5B | 1.388 (19) |
N306—C318 | 1.33 (3) | C4B—C3B | 1.39 (2) |
N306—C314 | 1.35 (4) | C4B—C7B | 1.50 (2) |
N306—Zn42 | 2.08 (2) | C5B—C6B | 1.385 (19) |
C368—H368 | 0.9500 | C5B—C13B | 1.507 (19) |
C368—C369 | 1.32 (3) | C2B—H2B | 0.9500 |
C321—C324 | 1.43 (3) | C2B—C3B | 1.39 (2) |
C321—C322 | 1.42 (3) | C2B—C1B | 1.39 (2) |
C321—C320 | 1.46 (3) | C6B—H6B | 0.9500 |
C326—C334 | 1.49 (3) | C6B—C1B | 1.389 (19) |
C349—H349 | 0.9500 | C3B—H3B | 0.9500 |
C349—C348 | 1.34 (3) | C1B—H1B | 0.9500 |
C349—C345 | 1.37 (3) | C7B—C12B | 1.389 (19) |
C348—H348 | 0.9500 | C7B—C8B | 1.386 (19) |
C345—C346 | 1.35 (3) | C10B—H10B | 0.9500 |
C381—C385 | 1.39 (4) | C10B—C9B | 1.387 (19) |
C381—C382 | 1.40 (4) | C10B—C11B | 1.388 (19) |
N331—C395 | 1.37 (3) | C13B—H13C | 0.9900 |
N331—C391 | 1.29 (3) | C13B—H13D | 0.9900 |
N331—Zn38 | 2.06 (2) | C13B—O1B | 1.43 (2) |
N331—Zn58 | 2.45 (9) | C9B—H9B | 0.9500 |
N313—C337 | 1.31 (4) | C9B—C8B | 1.387 (19) |
N313—C341 | 1.23 (4) | C12B—C11B | 1.388 (19) |
N313—Zn44 | 2.04 (3) | C12B—O3B | 1.37 (2) |
C355—H355 | 0.9500 | C11B—H11B | 0.9500 |
C355—C356 | 1.40 (3) | O1B—H1BA | 0.8400 |
N329—C384 | 1.32 (3) | O3B—C15B | 1.43 (2) |
N329—C383 | 1.27 (5) | O2B—C8B | 1.37 (2) |
N329—Zn49vii | 1.84 (5) | O2B—C14B | 1.43 (2) |
C399—C397 | 1.47 (3) | C802—H80A | 0.9900 |
C399—C403 | 1.35 (3) | C802—H80B | 0.9900 |
C399—C400 | 1.38 (3) | C802—C803 | 1.540 (13) |
N304—C308 | 1.31 (3) | C802—C801 | 1.541 (13) |
N304—C307 | 1.36 (4) | C803—H80C | 0.9900 |
C363—C361 | 1.45 (3) | C803—H80D | 0.9900 |
C363—C367 | 1.36 (3) | C803—C804 | 1.541 (13) |
C354—H354 | 0.9500 | C804—H80E | 0.9900 |
C354—C353 | 1.38 (3) | C804—H80F | 0.9900 |
C327—C325 | 1.46 (3) | C804—C805 | 1.543 (13) |
C327—C328 | 1.34 (3) | C805—H80G | 0.9900 |
C327—C331 | 1.39 (3) | C805—H80H | 0.9900 |
C375—C378 | 1.49 (4) | C805—C806 | 1.538 (13) |
C375—C376 | 1.37 (4) | C806—H80I | 0.9900 |
C375—C374 | 1.30 (4) | C806—H80J | 0.9900 |
C353—H353 | 0.9500 | C806—C801 | 1.541 (13) |
C353—C352 | 1.32 (3) | C801—H80K | 0.9900 |
N303—C306 | 1.33 (3) | C801—H80L | 0.9900 |
N303—C307 | 1.29 (4) | C824—H82A | 0.9900 |
C332—H332 | 0.9500 | C824—H82B | 0.9900 |
C332—C333 | 1.43 (3) | C824—C819 | 1.538 (13) |
C393—C392 | 1.38 (3) | C824—C823 | 1.536 (13) |
C393—C394 | 1.41 (3) | C819—H81A | 0.9900 |
C393—C396 | 1.45 (3) | C819—H81B | 0.9900 |
C308—C316 | 1.47 (3) | C819—C820 | 1.540 (13) |
C406—C398 | 1.50 (3) | C820—H82C | 0.9900 |
C406—C405 | 1.37 (3) | C820—H82D | 0.9900 |
C406—C407 | 1.37 (3) | C820—C821 | 1.538 (13) |
C303—C306 | 1.51 (4) | C821—H82E | 0.9900 |
C303—C304 | 1.42 (4) | C821—H82F | 0.9900 |
C303—C302 | 1.36 (4) | C821—C822 | 1.534 (13) |
O3A—C12A | 1.37 (3) | C822—H82G | 0.9900 |
O3A—C15A | 1.44 (3) | C822—H82H | 0.9900 |
C390—H390 | 0.9500 | C822—C823 | 1.536 (13) |
C390—C389 | 1.37 (3) | C823—H82I | 0.9900 |
C389—H389 | 0.9500 | C823—H82J | 0.9900 |
C372—H372 | 0.9500 | C15B—H15D | 0.9799 |
C372—C371 | 1.40 (3) | C15B—H15E | 0.9800 |
C342—C339 | 1.56 (4) | C15B—H15F | 0.9800 |
C371—H371 | 0.9500 | C818—H81C | 0.9900 |
C316—C317 | 1.32 (4) | C818—H81D | 0.9900 |
C316—C315 | 1.41 (3) | C818—C817 | 1.535 (13) |
C404—H404 | 0.9500 | C818—C813 | 1.538 (13) |
C404—C405 | 1.39 (3) | C817—H81E | 0.9900 |
C395—H395 | 0.9500 | C817—H81F | 0.9900 |
C395—C394 | 1.30 (3) | C817—C816 | 1.539 (13) |
C392—H392 | 0.9500 | C816—H81G | 0.9900 |
C392—C391 | 1.39 (3) | C816—H81H | 0.9900 |
C387—H387 | 0.9500 | C816—C815 | 1.541 (13) |
C387—C386 | 1.37 (4) | C815—H81I | 0.9900 |
C394—H394 | 0.9500 | C815—H81J | 0.9900 |
N305—C312 | 1.30 (4) | C815—C814 | 1.543 (13) |
N305—C311 | 1.37 (5) | C814—H81K | 0.9900 |
N305—Zn43viii | 2.13 (4) | C814—H81L | 0.9900 |
N305—Zn53viii | 2.43 (6) | C814—C813 | 1.537 (13) |
C369—H369 | 0.9500 | C813—H81M | 0.9900 |
C384—H384 | 0.9500 | C813—H81N | 0.9900 |
C384—C385 | 1.35 (3) | C810—H81O | 0.9900 |
O2A—C8A | 1.37 (3) | C810—H81P | 0.9900 |
O2A—C14A | 1.44 (3) | C810—C811 | 1.536 (13) |
C367—H367 | 0.9500 | C810—C809 | 1.533 (13) |
C367—C366 | 1.36 (3) | C811—H81Q | 0.9900 |
C356—H356 | 0.9500 | C811—H81R | 0.9900 |
C319—H319 | 0.9500 | C811—C812 | 1.536 (13) |
C319—C320 | 1.36 (4) | C812—H81S | 0.9900 |
C403—H403 | 0.9500 | C812—H81T | 0.9900 |
C403—C402 | 1.41 (3) | C812—C807 | 1.538 (13) |
C328—H328 | 0.9500 | C807—H80M | 0.9900 |
C328—C329 | 1.41 (3) | C807—H80N | 0.9900 |
C352—C351 | 1.42 (3) | C807—C808 | 1.536 (13) |
C402—H402 | 0.9500 | C808—H80O | 0.9900 |
C385—H385 | 0.9500 | C808—H80P | 0.9900 |
C313—H313 | 0.9500 | C808—C809 | 1.533 (13) |
C313—C309 | 1.39 (4) | C809—H80Q | 0.9900 |
C313—C312 | 1.38 (4) | C809—H80R | 0.9900 |
C322—H322 | 0.9500 | C14B—H14D | 0.9799 |
C322—C323 | 1.37 (3) | C14B—H14E | 0.9801 |
C386—H386 | 0.9500 | C14B—H14F | 0.9800 |
| | | |
I312—Zn36—I311 | 126.7 (6) | C399—C400—H400 | 120.5 |
N317i—Zn36—I312 | 109.5 (8) | C401—C400—C399 | 119 (2) |
N317i—Zn36—I311 | 106.0 (8) | C401—C400—H400 | 120.5 |
N317i—Zn36—N323 | 100.1 (9) | N312—C336—H336 | 117.6 |
N323—Zn36—I312 | 107.0 (8) | N312—C336—C335 | 125 (3) |
N323—Zn36—I311 | 104.4 (8) | C335—C336—H336 | 117.6 |
I318—Zn39—I317 | 126.97 (15) | N311—C330—H330 | 119.2 |
N336—Zn39—I318 | 105.5 (7) | N311—C330—C331 | 122 (2) |
N336—Zn39—I317 | 108.8 (7) | C331—C330—H330 | 119.2 |
N336—Zn39—N329ii | 97.4 (8) | N319—C359—C358 | 124 (2) |
N329ii—Zn39—I318 | 109.0 (7) | N319—C359—H359 | 117.8 |
N329ii—Zn39—I317 | 105.3 (7) | C358—C359—H359 | 117.8 |
I415—Zn48—I416 | 123.9 (5) | N306—C318—H318 | 119.4 |
N330—Zn48—I415 | 107.9 (8) | N306—C318—C317 | 121 (3) |
N330—Zn48—I416 | 104.8 (8) | C317—C318—H318 | 119.4 |
N330—Zn48—N331 | 101.1 (9) | C334—C335—H335 | 120.8 |
N331—Zn48—I415 | 110.1 (8) | C336—C335—C334 | 118 (2) |
N331—Zn48—I416 | 106.5 (9) | C336—C335—H335 | 120.8 |
I313—Zn37—I314 | 120.39 (17) | C316—C317—C318 | 121 (3) |
N324—Zn37—I314 | 105.8 (6) | C316—C317—H317 | 119.3 |
N324—Zn37—I313 | 111.2 (6) | C318—C317—H317 | 119.3 |
N325—Zn37—I314 | 104.4 (7) | C327—C331—C330 | 116 (2) |
N325—Zn37—I313 | 111.4 (8) | C327—C331—H331 | 122.0 |
N325—Zn37—N324 | 101.8 (9) | C330—C331—H331 | 122.0 |
I304—Zn32—I303 | 125.5 (5) | C6A—C1A—H1AA | 119.6 |
N307—Zn32—I303 | 109.2 (8) | C2A—C1A—H1AA | 119.6 |
N307—Zn32—I304 | 107.0 (8) | C2A—C1A—C6A | 120.7 (15) |
N307—Zn32—N306 | 101.0 (9) | O3A—C12A—C7A | 115.1 (19) |
N306—Zn32—I303 | 103.7 (8) | O3A—C12A—C11A | 125 (2) |
N306—Zn32—I304 | 107.8 (8) | C11A—C12A—C7A | 120.4 (19) |
I302—Zn31—I301 | 121.18 (17) | N304—C307—C309 | 115 (3) |
N335iii—Zn31—I301 | 111.2 (6) | N303—C307—N304 | 127 (3) |
N335iii—Zn31—I302 | 106.3 (6) | N303—C307—C309 | 118 (3) |
N335iii—Zn31—N301 | 100.9 (9) | C381—C382—H382 | 120.7 |
N301—Zn31—I301 | 107.5 (6) | C381—C382—C383 | 119 (3) |
N301—Zn31—I302 | 107.8 (6) | C383—C382—H382 | 120.7 |
I305—Zn33—I306 | 127.5 (5) | C332—C333—H333 | 120.7 |
N311—Zn33—I305 | 105.4 (9) | C334—C333—C332 | 119 (3) |
N311—Zn33—I306 | 108.6 (8) | C334—C333—H333 | 120.7 |
N305iv—Zn33—I305 | 108.8 (11) | C321—C320—H320 | 120.6 |
N305iv—Zn33—I306 | 104.7 (10) | C319—C320—C321 | 119 (3) |
N305iv—Zn33—N311 | 98.1 (9) | C319—C320—H320 | 120.6 |
I307—Zn34—I308 | 121.2 (3) | C5A—C6A—H6A | 119.7 |
N312—Zn34—I307 | 111.0 (7) | C1A—C6A—C5A | 120.6 (15) |
N312—Zn34—I308 | 106.9 (7) | C1A—C6A—H6A | 119.7 |
N313—Zn34—I307 | 103.1 (7) | N305—C312—C313 | 118 (4) |
N313—Zn34—I308 | 112.7 (8) | N305—C312—H312 | 121.0 |
N313—Zn34—N312 | 100.0 (9) | C313—C312—H312 | 121.0 |
C379—N327—C378 | 116 (2) | N325—C377—C376 | 131 (3) |
C368—N324—Zn37 | 119.3 (16) | N325—C377—H377 | 114.6 |
C368—N324—Zn47 | 133.2 (17) | C376—C377—H377 | 114.6 |
C368—N324—Zn57 | 147 (2) | N301—C301—H301 | 118.2 |
C372—N324—Zn37 | 121.8 (14) | N301—C301—C302 | 124 (3) |
C372—N324—C368 | 118.9 (19) | C302—C301—H301 | 118.2 |
C372—N324—Zn47 | 107.9 (15) | N329—C383—C382 | 122 (3) |
C372—N324—Zn57 | 93.1 (17) | N329—C383—H383 | 118.9 |
C342—N315—C343 | 113.4 (19) | N329—C383—Zn49vii | 51.3 (19) |
C404—N336—Zn39 | 121.9 (14) | C382—C383—H383 | 118.9 |
C404—N336—Zn49 | 123.1 (19) | C382—C383—Zn49vii | 174 (4) |
C408—N336—Zn39 | 119.8 (15) | C339—C340—H340 | 121.4 |
C408—N336—C404 | 116.7 (19) | C339—C340—C341 | 117 (3) |
C408—N336—Zn49 | 119.7 (19) | C341—C340—H340 | 121.4 |
C396—N333—C397 | 118.8 (17) | N318—C350—H350 | 117.9 |
C362—N322—C361 | 113.8 (16) | N318—C350—C351 | 124 (3) |
Zn36v—N317—Zn46v | 2.9 (5) | C351—C350—H350 | 117.9 |
Zn36v—N317—Zn56v | 7 (4) | C406—C407—C408 | 116 (2) |
C348—N317—Zn36v | 122 (2) | C406—C407—H407 | 122.0 |
C348—N317—Zn46v | 124 (2) | C408—C407—H407 | 122.0 |
C348—N317—Zn56v | 129 (4) | C303—C304—H304 | 119.8 |
C347—N317—Zn36v | 119.3 (16) | C303—C304—C305 | 120 (3) |
C347—N317—C348 | 119 (2) | C305—C304—H304 | 119.8 |
C347—N317—Zn46v | 116.5 (16) | O2A—C8A—C7A | 115.4 (19) |
C347—N317—Zn56v | 112 (4) | O2A—C8A—C9A | 124 (2) |
Zn46v—N317—Zn56v | 4 (4) | C7A—C8A—C9A | 120.7 (19) |
C365—N323—Zn36 | 122.8 (15) | C12A—C11A—H11A | 119.5 |
C365—N323—C366 | 116.0 (18) | C10A—C11A—C12A | 121 (2) |
C365—N323—Zn46 | 120.4 (15) | C10A—C11A—H11A | 119.5 |
C365—N323—Zn56 | 114 (4) | N306—C314—H314 | 119.4 |
C366—N323—Zn36 | 121.0 (15) | N306—C314—C315 | 121 (3) |
C366—N323—Zn46 | 123.5 (15) | C315—C314—H314 | 119.4 |
C366—N323—Zn56 | 130 (4) | C309—C310—H310 | 119.2 |
C360—N320—C362 | 113.7 (15) | C309—C310—C311 | 122 (4) |
C378—N326—C380 | 116 (2) | C311—C310—H310 | 119.2 |
C354—N318—C350 | 118 (2) | N313—C337—H337 | 119.8 |
C354—N318—Zn35 | 123 (2) | N313—C337—C338 | 120 (3) |
C350—N318—Zn35 | 119.1 (17) | C338—C337—H337 | 119.8 |
C380—N328—C379 | 113 (2) | C339—C338—C337 | 122 (3) |
Zn31vi—N335—Zn41vi | 20.1 (6) | C339—C338—H338 | 119.2 |
C402—N335—Zn31vi | 116.9 (17) | C337—C338—H338 | 119.2 |
C402—N335—C401 | 119 (2) | N301—C305—C304 | 117 (3) |
C402—N335—Zn41vi | 135.9 (19) | N301—C305—H305 | 121.6 |
C401—N335—Zn31vi | 124.4 (16) | C304—C305—H305 | 121.6 |
C401—N335—Zn41vi | 105.0 (16) | C3A—C2A—H2A | 120.7 |
C361—N321—C360 | 115.8 (16) | C1A—C2A—C3A | 118.7 (15) |
C343—N316—C344 | 111 (2) | C1A—C2A—H2A | 120.7 |
C398—N332—C396 | 114 (2) | C352—C351—H351 | 122.2 |
C325—N310—C326 | 109.9 (17) | C350—C351—C352 | 116 (3) |
C342—N314—C344 | 114 (2) | C350—C351—H351 | 122.2 |
C373—N325—Zn37 | 121.1 (18) | C316—C315—H315 | 120.2 |
C373—N325—Zn47 | 135 (2) | C314—C315—C316 | 120 (3) |
C373—N325—Zn57 | 146 (2) | C314—C315—H315 | 120.2 |
C377—N325—Zn37 | 131 (2) | N305—C311—C310 | 116 (3) |
C377—N325—C373 | 107 (3) | N305—C311—H311 | 121.9 |
C377—N325—Zn47 | 118 (2) | N305—C311—Zn53viii | 69 (2) |
C377—N325—Zn57 | 106 (2) | C310—C311—H311 | 121.9 |
C329—N311—Zn33 | 121.4 (16) | C310—C311—Zn53viii | 173 (4) |
C329—N311—Zn43 | 118.3 (17) | C303—C302—C301 | 118 (3) |
C329—N311—Zn53 | 103 (2) | C303—C302—H302 | 120.9 |
C330—N311—Zn33 | 115.1 (17) | C301—C302—H302 | 120.9 |
C330—N311—C329 | 123 (2) | C8A—C9A—H9A | 119.6 |
C330—N311—Zn43 | 118.5 (18) | C10A—C9A—C8A | 120.8 (19) |
C330—N311—Zn53 | 126 (2) | C10A—C9A—H9A | 119.6 |
C325—N309—C324 | 116.1 (19) | O2A—C14A—H14A | 109.5 |
C355—N319—C359 | 115.7 (18) | O2A—C14A—H14B | 109.5 |
C355—N319—Zn35 | 125.6 (15) | O2A—C14A—H14C | 109.5 |
C359—N319—Zn35 | 118.2 (15) | H14A—C14A—H14B | 109.5 |
C356—C357—C360 | 117.8 (18) | H14A—C14A—H14C | 109.5 |
C356—C357—C358 | 119.4 (19) | H14B—C14A—H14C | 109.5 |
C358—C357—C360 | 122.8 (18) | C11A—C10A—C9A | 119 (2) |
N315—C343—N316 | 126.4 (19) | C11A—C10A—H10A | 120.7 |
N315—C343—C345 | 117.3 (18) | C9A—C10A—H10A | 120.7 |
N316—C343—C345 | 116 (2) | N313—C341—C340 | 121 (3) |
C390—N330—Zn48 | 128 (2) | N313—C341—H341 | 119.5 |
C390—N330—C386 | 115 (2) | C340—C341—H341 | 119.5 |
C390—N330—Zn38 | 124 (2) | O3A—C15A—H15A | 109.5 |
C390—N330—Zn58 | 103 (3) | O3A—C15A—H15B | 109.5 |
C386—N330—Zn48 | 117.4 (15) | O3A—C15A—H15C | 109.5 |
C386—N330—Zn38 | 121.2 (15) | H15A—C15A—H15B | 109.5 |
C386—N330—Zn58 | 142 (3) | H15A—C15A—H15C | 109.5 |
C306—N302—C308 | 113 (2) | H15B—C15A—H15C | 109.5 |
C301—N301—Zn31 | 120 (2) | C5A—C13A—H13A | 109.0 |
C301—N301—Zn41 | 105 (2) | C5A—C13A—H13B | 109.0 |
C305—N301—Zn31 | 115 (2) | O1A—C13A—C5A | 112.9 (17) |
C305—N301—C301 | 124 (3) | O1A—C13A—H13A | 109.0 |
C305—N301—Zn41 | 131 (3) | O1A—C13A—H13B | 109.0 |
C389—C388—C380 | 118 (2) | H13A—C13A—H13B | 107.8 |
C387—C388—C380 | 123 (3) | N330—Zn38—N331 | 101.5 (9) |
C387—C388—C389 | 119 (2) | N330—Zn38—I315 | 110.8 (8) |
C332—N312—Zn34 | 123.4 (17) | N330—Zn38—I316 | 108.1 (8) |
C332—N312—Zn44 | 111.5 (17) | N331—Zn38—I315 | 102.1 (7) |
C336—N312—Zn34 | 117.0 (19) | N331—Zn38—I316 | 106.5 (9) |
C336—N312—C332 | 120 (2) | I315—Zn38—I316 | 124.9 (5) |
C336—N312—Zn44 | 129 (2) | N318—Zn35—N319 | 101.9 (7) |
C371—C370—C362 | 120.7 (17) | N318—Zn35—I309 | 106.6 (7) |
C369—C370—C362 | 121.0 (18) | N318—Zn35—I310 | 108.0 (7) |
C369—C370—C371 | 118.3 (18) | N319—Zn35—I309 | 107.3 (6) |
C398—N334—C397 | 112 (2) | N319—Zn35—I310 | 106.7 (7) |
C324—N308—C326 | 112.5 (19) | I309—Zn35—I310 | 124.23 (16) |
N327—C379—N328 | 127 (2) | N307—Zn42—N306 | 101.2 (9) |
N327—C379—C381 | 119 (2) | N307—Zn42—I403 | 105.5 (8) |
N328—C379—C381 | 113 (3) | N307—Zn42—I404 | 107.3 (9) |
N323—C365—H365 | 119.2 | N306—Zn42—I403 | 107.6 (9) |
N323—C365—C364 | 122 (2) | N306—Zn42—I404 | 108.9 (9) |
C364—C365—H365 | 119.2 | I404—Zn42—I403 | 123.9 (6) |
N320—C360—N321 | 125.6 (16) | N330—Zn58—I515 | 101 (4) |
N320—C360—C357 | 116.4 (16) | N331—Zn58—N330 | 81 (4) |
N321—C360—C357 | 117.8 (16) | N331—Zn58—I515 | 86 (3) |
C365—C364—H364 | 119.3 | I516—Zn58—N330 | 130 (5) |
C363—C364—C365 | 121.3 (18) | I516—Zn58—N331 | 109 (4) |
C363—C364—H364 | 119.3 | I516—Zn58—I515 | 128 (5) |
N316—C344—C352 | 115 (2) | N312—Zn44—I407 | 115.9 (9) |
N314—C344—N316 | 127 (2) | N312—Zn44—I408 | 99.1 (9) |
N314—C344—C352 | 118 (2) | N313—Zn44—N312 | 101.4 (10) |
C319—N307—Zn32 | 120.7 (18) | N313—Zn44—I407 | 111.3 (10) |
C319—N307—C323 | 116 (2) | N313—Zn44—I408 | 102.1 (10) |
C319—N307—Zn42 | 123.9 (18) | I407—Zn44—I408 | 123.9 (7) |
C323—N307—Zn32 | 123.2 (17) | N311—Zn43—N305iv | 98.4 (11) |
C323—N307—Zn42 | 119.7 (17) | N311—Zn43—I405 | 107.7 (11) |
C318—N306—Zn32 | 126 (2) | N311—Zn43—I406 | 101.9 (10) |
C318—N306—C314 | 119 (3) | N305iv—Zn43—I405 | 107.6 (12) |
C318—N306—Zn42 | 122 (2) | N305iv—Zn43—I406 | 109.1 (13) |
C314—N306—Zn32 | 115.5 (18) | I405—Zn43—I406 | 128.1 (10) |
C314—N306—Zn42 | 119.3 (18) | N311—Zn53—N305iv | 84.6 (16) |
N324—C368—H368 | 118.7 | N311—Zn53—C311iv | 97.8 (19) |
C369—C368—N324 | 123 (2) | N311—Zn53—I505 | 120 (2) |
C369—C368—H368 | 118.7 | N311—Zn53—I506 | 89.7 (16) |
C324—C321—C320 | 124 (2) | N305iv—Zn53—C311iv | 31.8 (12) |
C322—C321—C324 | 122 (2) | N305iv—Zn53—I505 | 137 (2) |
C322—C321—C320 | 114 (2) | N305iv—Zn53—I506 | 84.2 (16) |
N310—C326—C334 | 111.8 (19) | C311iv—Zn53—I506 | 113 (2) |
N308—C326—N310 | 129 (2) | I505—Zn53—I506 | 127 (2) |
N308—C326—C334 | 119 (2) | N336—Zn49—C383ii | 102 (2) |
C348—C349—H349 | 117.9 | N336—Zn49—I418 | 89.9 (17) |
C348—C349—C345 | 124 (2) | N336—Zn49—I417 | 114 (2) |
C345—C349—H349 | 117.9 | N329ii—Zn49—N336 | 96 (2) |
N317—C348—H348 | 120.5 | N329ii—Zn49—C383ii | 32.5 (13) |
C349—C348—N317 | 119 (3) | N329ii—Zn49—I418 | 89 (2) |
C349—C348—H348 | 120.5 | N329ii—Zn49—I417 | 125 (2) |
C349—C345—C343 | 122.0 (19) | C383ii—Zn49—I418 | 121 (2) |
C346—C345—C343 | 122 (2) | C383ii—Zn49—I417 | 94.8 (19) |
C346—C345—C349 | 116 (2) | I418—Zn49—I417 | 132 (2) |
C385—C381—C379 | 124 (2) | N335iii—Zn41—I401 | 120.6 (12) |
C385—C381—C382 | 117 (2) | N335iii—Zn41—I402 | 94.1 (11) |
C382—C381—C379 | 118 (3) | N301—Zn41—N335iii | 100.2 (13) |
C395—N331—Zn48 | 122.5 (16) | N301—Zn41—I401 | 121.6 (13) |
C395—N331—Zn38 | 125.4 (16) | N301—Zn41—I402 | 94.8 (10) |
C395—N331—Zn58 | 134 (3) | I401—Zn41—I402 | 119.5 (11) |
C391—N331—Zn48 | 123.1 (15) | N317i—Zn46—N323 | 99.1 (8) |
C391—N331—C395 | 114 (2) | N317i—Zn46—I411 | 110.1 (9) |
C391—N331—Zn38 | 120.2 (15) | N317i—Zn46—I412 | 109.3 (9) |
C391—N331—Zn58 | 107 (3) | N323—Zn46—I411 | 110.4 (8) |
C337—N313—Zn34 | 125 (2) | N323—Zn46—I412 | 103.6 (9) |
C337—N313—Zn44 | 115 (2) | I412—Zn46—I411 | 121.9 (6) |
C341—N313—Zn34 | 113 (2) | N317i—Zn56—I511 | 107 (6) |
C341—N313—C337 | 122 (3) | N317i—Zn56—I512 | 105 (5) |
C341—N313—Zn44 | 123 (2) | N323—Zn56—N317i | 93 (4) |
N319—C355—H355 | 116.6 | N323—Zn56—I511 | 108 (5) |
N319—C355—C356 | 127 (2) | N323—Zn56—I512 | 91 (5) |
C356—C355—H355 | 116.6 | I512—Zn56—I511 | 142 (6) |
C384—N329—Zn39vii | 123 (2) | N324—Zn47—I414 | 103.5 (12) |
C384—N329—Zn49vii | 146 (3) | N324—Zn47—I413 | 107.5 (12) |
C383—N329—Zn39vii | 118.2 (19) | N325—Zn47—N324 | 101.4 (12) |
C383—N329—C384 | 117 (3) | N325—Zn47—I414 | 112.6 (14) |
C383—N329—Zn49vii | 96 (2) | N325—Zn47—I413 | 116.8 (13) |
C403—C399—C397 | 119.0 (19) | I413—Zn47—I414 | 113.2 (11) |
C403—C399—C400 | 117 (2) | N324—Zn57—N325 | 85.7 (16) |
C400—C399—C397 | 124 (2) | N324—Zn57—I514 | 119.7 (15) |
C308—N304—C307 | 112 (3) | N324—Zn57—I513 | 95.1 (16) |
N333—C397—N334 | 123.2 (19) | N325—Zn57—I514 | 136.8 (17) |
N333—C397—C399 | 120.6 (18) | N325—Zn57—I513 | 81.1 (14) |
N334—C397—C399 | 115.8 (18) | I513—Zn57—I514 | 125.6 (18) |
C364—C363—C361 | 121.8 (19) | C5B—C4B—C7B | 115 (7) |
C364—C363—C367 | 117.7 (19) | C3B—C4B—C5B | 121 (3) |
C367—C363—C361 | 120.5 (19) | C3B—C4B—C7B | 125 (7) |
N322—C362—N320 | 126.4 (18) | C4B—C5B—C13B | 119 (3) |
N322—C362—C370 | 117.2 (17) | C6B—C5B—C4B | 120 (3) |
N320—C362—C370 | 116.5 (17) | C6B—C5B—C13B | 121 (3) |
N318—C354—H354 | 118.7 | C3B—C2B—H2B | 119.8 |
N318—C354—C353 | 123 (3) | C3B—C2B—C1B | 120 (4) |
C353—C354—H354 | 118.7 | C1B—C2B—H2B | 119.8 |
C328—C327—C325 | 123 (2) | C5B—C6B—H6B | 120.2 |
C328—C327—C331 | 119 (2) | C5B—C6B—C1B | 120 (3) |
C331—C327—C325 | 117.9 (18) | C1B—C6B—H6B | 120.2 |
C376—C375—C378 | 123 (3) | C4B—C3B—C2B | 119 (4) |
C374—C375—C378 | 124 (2) | C4B—C3B—H3B | 120.4 |
C374—C375—C376 | 113 (3) | C2B—C3B—H3B | 120.4 |
N326—C380—C388 | 117 (2) | C2B—C1B—C6B | 120 (3) |
N328—C380—N326 | 123 (2) | C2B—C1B—H1B | 119.9 |
N328—C380—C388 | 120 (3) | C6B—C1B—H1B | 119.9 |
C354—C353—H353 | 119.1 | C12B—C7B—C4B | 122 (10) |
C352—C353—C354 | 122 (2) | C8B—C7B—C4B | 118 (10) |
C352—C353—H353 | 119.1 | C8B—C7B—C12B | 120 (2) |
C307—N303—C306 | 115 (2) | C9B—C10B—H10B | 120.1 |
N312—C332—H332 | 119.0 | C9B—C10B—C11B | 120 (3) |
N312—C332—C333 | 122 (2) | C11B—C10B—H10B | 120.1 |
C333—C332—H332 | 119.0 | C5B—C13B—H13C | 109.6 |
C392—C393—C394 | 114.2 (19) | C5B—C13B—H13D | 109.6 |
C392—C393—C396 | 121 (2) | H13C—C13B—H13D | 108.1 |
C394—C393—C396 | 124.4 (19) | O1B—C13B—C5B | 110 (3) |
N302—C308—C316 | 115 (2) | O1B—C13B—H13C | 109.6 |
N304—C308—N302 | 127 (2) | O1B—C13B—H13D | 109.6 |
N304—C308—C316 | 117 (3) | C10B—C9B—H9B | 120.2 |
C405—C406—C398 | 120.1 (19) | C8B—C9B—C10B | 120 (3) |
C405—C406—C407 | 120.1 (18) | C8B—C9B—H9B | 120.2 |
C407—C406—C398 | 120 (2) | C11B—C12B—C7B | 120 (3) |
C304—C303—C306 | 121 (3) | O3B—C12B—C7B | 116 (9) |
C302—C303—C306 | 122 (3) | O3B—C12B—C11B | 124 (9) |
C302—C303—C304 | 116 (3) | C10B—C11B—H11B | 119.7 |
C12A—O3A—C15A | 116 (2) | C12B—C11B—C10B | 121 (3) |
N330—C390—H390 | 116.8 | C12B—C11B—H11B | 119.7 |
N330—C390—C389 | 126 (3) | C13B—O1B—H1BA | 109.5 |
C389—C390—H390 | 116.8 | C12B—O3B—C15B | 117 (4) |
C388—C389—C390 | 117 (3) | C8B—O2B—C14B | 117 (4) |
C388—C389—H389 | 121.3 | C7B—C8B—C9B | 121 (3) |
C390—C389—H389 | 121.3 | O2B—C8B—C7B | 113 (9) |
N324—C372—H372 | 118.5 | O2B—C8B—C9B | 127 (9) |
N324—C372—C371 | 123 (2) | H80A—C802—H80B | 108.0 |
C371—C372—H372 | 118.5 | C803—C802—H80A | 109.4 |
N315—C342—C339 | 115 (2) | C803—C802—H80B | 109.4 |
N314—C342—N315 | 127 (3) | C803—C802—C801 | 111 (2) |
N314—C342—C339 | 118 (2) | C801—C802—H80A | 109.4 |
N302—C306—N303 | 126 (3) | C801—C802—H80B | 109.4 |
N302—C306—C303 | 118 (3) | C802—C803—H80C | 109.6 |
N303—C306—C303 | 116 (3) | C802—C803—H80D | 109.6 |
N327—C378—N326 | 125 (3) | C802—C803—C804 | 110.5 (19) |
N327—C378—C375 | 118 (2) | H80C—C803—H80D | 108.1 |
N326—C378—C375 | 116 (2) | C804—C803—H80C | 109.6 |
C370—C371—H371 | 121.9 | C804—C803—H80D | 109.6 |
C372—C371—C370 | 116 (2) | C803—C804—H80E | 109.5 |
C372—C371—H371 | 121.9 | C803—C804—H80F | 109.5 |
N322—C361—C363 | 117.5 (17) | C803—C804—C805 | 110.6 (19) |
N321—C361—N322 | 124.5 (17) | H80E—C804—H80F | 108.1 |
N321—C361—C363 | 117.9 (18) | C805—C804—H80E | 109.5 |
C317—C316—C308 | 122 (2) | C805—C804—H80F | 109.5 |
C317—C316—C315 | 117 (3) | C804—C805—H80G | 109.5 |
C315—C316—C308 | 120 (3) | C804—C805—H80H | 109.5 |
N336—C404—H404 | 118.5 | H80G—C805—H80H | 108.1 |
N336—C404—C405 | 123 (2) | C806—C805—C804 | 110.8 (19) |
C405—C404—H404 | 118.5 | C806—C805—H80G | 109.5 |
N331—C395—H395 | 118.1 | C806—C805—H80H | 109.5 |
C394—C395—N331 | 124 (2) | C805—C806—H80I | 109.7 |
C394—C395—H395 | 118.1 | C805—C806—H80J | 109.7 |
N332—C398—N334 | 127.7 (19) | C805—C806—C801 | 109.9 (19) |
N332—C398—C406 | 120 (2) | H80I—C806—H80J | 108.2 |
N334—C398—C406 | 112 (2) | C801—C806—H80I | 109.7 |
N309—C324—C321 | 116 (2) | C801—C806—H80J | 109.7 |
N308—C324—N309 | 125 (2) | C802—C801—C806 | 110.7 (19) |
N308—C324—C321 | 119 (2) | C802—C801—H80K | 109.5 |
N310—C325—C327 | 113.6 (17) | C802—C801—H80L | 109.5 |
N309—C325—N310 | 128 (2) | C806—C801—H80K | 109.5 |
N309—C325—C327 | 118.5 (17) | C806—C801—H80L | 109.5 |
C393—C392—H392 | 120.4 | H80K—C801—H80L | 108.1 |
C393—C392—C391 | 119 (2) | H82A—C824—H82B | 108.0 |
C391—C392—H392 | 120.4 | C819—C824—H82A | 109.3 |
C388—C387—H387 | 121.1 | C819—C824—H82B | 109.3 |
C388—C387—C386 | 118 (3) | C823—C824—H82A | 109.3 |
C386—C387—H387 | 121.1 | C823—C824—H82B | 109.3 |
C393—C394—H394 | 118.9 | C823—C824—C819 | 112 (2) |
C395—C394—C393 | 122 (2) | C824—C819—H81A | 109.5 |
C395—C394—H394 | 118.9 | C824—C819—H81B | 109.5 |
Zn33viii—N305—Zn43viii | 6.3 (6) | C824—C819—C820 | 110.6 (19) |
Zn33viii—N305—Zn53viii | 37.5 (12) | H81A—C819—H81B | 108.1 |
C312—N305—Zn33viii | 117 (3) | C820—C819—H81A | 109.5 |
C312—N305—C311 | 125 (3) | C820—C819—H81B | 109.5 |
C312—N305—Zn43viii | 124 (3) | C819—C820—H82C | 109.4 |
C312—N305—Zn53viii | 155 (3) | C819—C820—H82D | 109.4 |
C311—N305—Zn33viii | 117 (2) | H82C—C820—H82D | 108.0 |
C311—N305—Zn43viii | 111 (2) | C821—C820—C819 | 111.1 (19) |
C311—N305—Zn53viii | 79 (2) | C821—C820—H82C | 109.4 |
C370—C369—H369 | 119.5 | C821—C820—H82D | 109.4 |
C368—C369—C370 | 121 (2) | C820—C821—H82E | 109.3 |
C368—C369—H369 | 119.5 | C820—C821—H82F | 109.3 |
N329—C384—H384 | 116.3 | H82E—C821—H82F | 107.9 |
N329—C384—C385 | 127 (3) | C822—C821—C820 | 111.7 (19) |
C385—C384—H384 | 116.3 | C822—C821—H82E | 109.3 |
C8A—O2A—C14A | 116 (2) | C822—C821—H82F | 109.3 |
C363—C367—H367 | 120.3 | C821—C822—H82G | 109.2 |
C363—C367—C366 | 119 (2) | C821—C822—H82H | 109.2 |
C366—C367—H367 | 120.3 | C821—C822—C823 | 112.2 (19) |
C357—C356—C355 | 116 (2) | H82G—C822—H82H | 107.9 |
C357—C356—H356 | 122.1 | C823—C822—H82G | 109.2 |
C355—C356—H356 | 122.1 | C823—C822—H82H | 109.2 |
N307—C319—H319 | 117.0 | C824—C823—H82I | 109.1 |
N307—C319—C320 | 126 (3) | C824—C823—H82J | 109.1 |
C320—C319—H319 | 117.0 | C822—C823—C824 | 112.4 (19) |
C399—C403—H403 | 119.6 | C822—C823—H82I | 109.1 |
C399—C403—C402 | 121 (2) | C822—C823—H82J | 109.1 |
C402—C403—H403 | 119.6 | H82I—C823—H82J | 107.9 |
C327—C328—H328 | 118.7 | O3B—C15B—H15D | 109.5 |
C327—C328—C329 | 123 (2) | O3B—C15B—H15E | 109.5 |
C329—C328—H328 | 118.7 | O3B—C15B—H15F | 109.5 |
C353—C352—C344 | 124 (2) | H15D—C15B—H15E | 109.5 |
C353—C352—C351 | 118 (2) | H15D—C15B—H15F | 109.5 |
C351—C352—C344 | 118 (3) | H15E—C15B—H15F | 109.5 |
N333—C396—N332 | 124 (2) | H81C—C818—H81D | 107.9 |
N333—C396—C393 | 122.0 (18) | C817—C818—H81C | 109.2 |
N332—C396—C393 | 114.1 (19) | C817—C818—H81D | 109.2 |
N335—C402—C403 | 121 (2) | C817—C818—C813 | 112 (2) |
N335—C402—H402 | 119.5 | C813—C818—H81C | 109.2 |
C403—C402—H402 | 119.5 | C813—C818—H81D | 109.2 |
C381—C385—H385 | 121.7 | C818—C817—H81E | 109.3 |
C384—C385—C381 | 117 (3) | C818—C817—H81F | 109.3 |
C384—C385—H385 | 121.7 | C818—C817—C816 | 111.8 (19) |
C309—C313—H313 | 117.8 | H81E—C817—H81F | 107.9 |
C312—C313—H313 | 117.8 | C816—C817—H81E | 109.3 |
C312—C313—C309 | 124 (3) | C816—C817—H81F | 109.3 |
C321—C322—H322 | 120.3 | C817—C816—H81G | 109.5 |
C323—C322—C321 | 119 (2) | C817—C816—H81H | 109.5 |
C323—C322—H322 | 120.3 | C817—C816—C815 | 110.5 (19) |
N330—C386—C387 | 125 (2) | H81G—C816—H81H | 108.1 |
N330—C386—H386 | 117.7 | C815—C816—H81G | 109.5 |
C387—C386—H386 | 117.7 | C815—C816—H81H | 109.5 |
C335—C334—C326 | 121 (2) | C816—C815—H81I | 109.8 |
C333—C334—C326 | 123 (2) | C816—C815—H81J | 109.8 |
C333—C334—C335 | 116 (2) | C816—C815—C814 | 109.6 (19) |
N335—C401—H401 | 118.6 | H81I—C815—H81J | 108.2 |
N335—C401—C400 | 123 (2) | C814—C815—H81I | 109.8 |
C400—C401—H401 | 118.6 | C814—C815—H81J | 109.8 |
N325—C373—H373 | 118.9 | C815—C814—H81K | 109.5 |
C374—C373—N325 | 122 (2) | C815—C814—H81L | 109.5 |
C374—C373—H373 | 118.9 | H81K—C814—H81L | 108.1 |
C340—C339—C342 | 119 (2) | C813—C814—C815 | 110.8 (19) |
C338—C339—C342 | 122 (2) | C813—C814—H81K | 109.5 |
C338—C339—C340 | 118 (3) | C813—C814—H81L | 109.5 |
C345—C346—H346 | 119.7 | C818—C813—H81M | 109.3 |
C345—C346—C347 | 121 (3) | C818—C813—H81N | 109.3 |
C347—C346—H346 | 119.7 | C814—C813—C818 | 111.4 (19) |
C375—C376—H376 | 118.5 | C814—C813—H81M | 109.3 |
C375—C376—C377 | 123 (3) | C814—C813—H81N | 109.3 |
C377—C376—H376 | 118.5 | H81M—C813—H81N | 108.0 |
C4A—C5A—C13A | 119.7 (17) | H81O—C810—H81P | 107.8 |
C6A—C5A—C4A | 119.1 (14) | C811—C810—H81O | 109.1 |
C6A—C5A—C13A | 121.2 (17) | C811—C810—H81P | 109.1 |
C375—C374—C373 | 123 (3) | C809—C810—H81O | 109.1 |
C375—C374—H374 | 118.7 | C809—C810—H81P | 109.1 |
C373—C374—H374 | 118.7 | C809—C810—C811 | 113 (2) |
C313—C309—C307 | 123 (3) | C810—C811—H81Q | 109.2 |
C313—C309—C310 | 115 (3) | C810—C811—H81R | 109.2 |
C310—C309—C307 | 122 (3) | H81Q—C811—H81R | 107.9 |
C406—C405—C404 | 118 (2) | C812—C811—C810 | 112 (2) |
C406—C405—H405 | 121.1 | C812—C811—H81Q | 109.2 |
C404—C405—H405 | 121.1 | C812—C811—H81R | 109.2 |
C12A—C7A—C4A | 121 (2) | C811—C812—H81S | 109.2 |
C8A—C7A—C4A | 120 (2) | C811—C812—H81T | 109.2 |
C8A—C7A—C12A | 118.3 (18) | C811—C812—C807 | 111.8 (19) |
C357—C358—H358 | 121.0 | H81S—C812—H81T | 107.9 |
C357—C358—C359 | 118 (2) | C807—C812—H81S | 109.2 |
C359—C358—H358 | 121.0 | C807—C812—H81T | 109.2 |
N331—C391—C392 | 125.5 (19) | C812—C807—H80M | 109.3 |
N331—C391—H391 | 117.3 | C812—C807—H80N | 109.3 |
C392—C391—H391 | 117.3 | H80M—C807—H80N | 108.0 |
N311—C329—C328 | 117 (2) | C808—C807—C812 | 112 (2) |
N311—C329—H329 | 121.3 | C808—C807—H80M | 109.3 |
C328—C329—H329 | 121.3 | C808—C807—H80N | 109.3 |
C5A—C4A—C7A | 120.5 (19) | C807—C808—H80O | 109.1 |
C3A—C4A—C5A | 119.9 (15) | C807—C808—H80P | 109.1 |
C3A—C4A—C7A | 119.6 (18) | H80O—C808—H80P | 107.8 |
N307—C323—C322 | 125 (2) | C809—C808—C807 | 113 (2) |
N307—C323—H323 | 117.3 | C809—C808—H80O | 109.1 |
C322—C323—H323 | 117.3 | C809—C808—H80P | 109.1 |
C4A—C3A—H3A | 119.5 | C810—C809—H80Q | 108.8 |
C4A—C3A—C2A | 120.9 (15) | C810—C809—H80R | 108.8 |
C2A—C3A—H3A | 119.5 | C808—C809—C810 | 114 (2) |
N336—C408—H408 | 117.0 | C808—C809—H80Q | 108.8 |
N336—C408—C407 | 126 (2) | C808—C809—H80R | 108.8 |
C407—C408—H408 | 117.0 | H80Q—C809—H80R | 107.7 |
N317—C347—C346 | 121 (3) | O2B—C14B—H14D | 109.5 |
N317—C347—H347 | 119.5 | O2B—C14B—H14E | 109.5 |
C346—C347—H347 | 119.5 | O2B—C14B—H14F | 109.5 |
N323—C366—H366 | 118.2 | H14D—C14B—H14E | 109.5 |
C367—C366—N323 | 124 (2) | H14D—C14B—H14F | 109.5 |
C367—C366—H366 | 118.2 | H14E—C14B—H14F | 109.5 |
C13A—O1A—H1A | 109.5 | | |
| | | |
I314—Zn37—N325—C373 | −126.8 (17) | C328—C327—C325—N310 | −177 (3) |
I314—Zn37—N325—C377 | 63 (3) | C328—C327—C325—N309 | 0 (4) |
I313—Zn37—N325—C373 | 4.6 (19) | C328—C327—C331—C330 | −1 (5) |
I313—Zn37—N325—C377 | −165 (3) | C396—N333—C397—N334 | −1 (4) |
Zn36v—N317—C348—C349 | −174.0 (16) | C396—N333—C397—C399 | −174 (3) |
Zn36v—N317—C347—C346 | 177.1 (19) | C396—N332—C398—N334 | 4 (4) |
Zn36—N323—C365—C364 | −172 (2) | C396—N332—C398—C406 | 178 (2) |
Zn36—N323—C366—C367 | 176 (2) | C396—C393—C392—C391 | −179 (3) |
Zn39—N336—C404—C405 | −171 (2) | C396—C393—C394—C395 | 178 (3) |
Zn39—N336—C408—C407 | 169 (3) | C402—N335—C401—C400 | 0 (5) |
Zn39vii—N329—C384—C385 | −173 (2) | C385—C381—C382—C383 | 4 (4) |
Zn39vii—N329—C383—C382 | 174 (2) | C313—C309—C307—N304 | −5 (4) |
Zn48—N330—C390—C389 | −173.2 (19) | C313—C309—C307—N303 | 167 (3) |
Zn48—N330—C386—C387 | 173 (2) | C313—C309—C310—C311 | −5 (5) |
Zn48—N331—C395—C394 | 170 (3) | C322—C321—C324—N309 | −178 (2) |
Zn48—N331—C391—C392 | −171 (3) | C322—C321—C324—N308 | 4 (4) |
Zn37—N324—C368—C369 | 178 (3) | C322—C321—C320—C319 | −7 (4) |
Zn37—N324—C372—C371 | −179 (2) | C386—N330—C390—C389 | 7 (4) |
Zn37—N325—C373—C374 | 178 (2) | C401—N335—C402—C403 | −2 (5) |
Zn37—N325—C377—C376 | 179 (3) | C373—N325—C377—C376 | 8 (5) |
Zn32—N307—C319—C320 | 174 (3) | C373—N325—Zn47—N324 | 111 (2) |
Zn32—N307—C323—C322 | −174 (3) | C373—N325—Zn47—I414 | −139 (2) |
Zn32—N306—C318—C317 | 180 (2) | C373—N325—Zn47—I413 | −5 (3) |
Zn32—N306—C314—C315 | −176 (4) | C339—C340—C341—N313 | 4 (7) |
Zn31vi—N335—C402—C403 | 177 (2) | C376—C375—C378—N327 | −163 (3) |
Zn31vi—N335—C401—C400 | −180 (3) | C376—C375—C378—N326 | 28 (4) |
Zn31—N301—C301—C302 | 171 (3) | C376—C375—C374—C373 | 0 (4) |
Zn31—N301—C305—C304 | −177 (3) | C5A—C4A—C3A—C2A | 4 (5) |
Zn33—N311—C329—C328 | −169 (2) | C374—C375—C378—N327 | 15 (4) |
Zn33—N311—C330—C331 | 169 (3) | C374—C375—C378—N326 | −154 (3) |
Zn33viii—N305—C312—C313 | −174.7 (19) | C374—C375—C376—C377 | −3 (5) |
Zn33viii—N305—C311—C310 | 172 (3) | C309—C313—C312—N305 | 3 (4) |
Zn34—N312—C332—C333 | 177 (2) | C309—C310—C311—N305 | 2 (6) |
Zn34—N312—C336—C335 | −179 (100) | C405—C406—C398—N332 | 14 (4) |
Zn34—N313—C337—C338 | 175 (4) | C405—C406—C398—N334 | −171 (3) |
Zn34—N313—C341—C340 | −175 (4) | C405—C406—C407—C408 | −2 (5) |
N327—C379—C381—C385 | 180 (2) | C7A—C4A—C3A—C2A | −175 (3) |
N327—C379—C381—C382 | −5 (3) | C7A—C12A—C11A—C10A | 0 (3) |
N324—Zn37—N325—C373 | 123.3 (17) | C7A—C8A—C9A—C10A | −1 (3) |
N324—Zn37—N325—C377 | −46 (3) | C358—C357—C360—N320 | 5 (4) |
N324—C368—C369—C370 | 3 (5) | C358—C357—C360—N321 | −171 (3) |
N324—C372—C371—C370 | −1 (5) | C358—C357—C356—C355 | −2 (4) |
N315—C343—C345—C349 | 167.9 (19) | C391—N331—C395—C394 | −11 (5) |
N315—C343—C345—C346 | −16 (3) | C329—N311—C330—C331 | −4 (6) |
N315—C342—C339—C340 | −167 (3) | C4A—C5A—C6A—C1A | 0 (5) |
N315—C342—C339—C338 | 23 (4) | C4A—C5A—C13A—O1A | −160 (3) |
N336—C404—C405—C406 | 4 (5) | C4A—C7A—C12A—O3A | 3 (3) |
N336—C408—C407—C406 | 0 (6) | C4A—C7A—C12A—C11A | −178 (3) |
N323—C365—C364—C363 | −5 (5) | C4A—C7A—C8A—O2A | −2 (3) |
N318—C354—C353—C352 | −3 (4) | C4A—C7A—C8A—C9A | 178 (3) |
N318—C350—C351—C352 | −4 (6) | C4A—C3A—C2A—C1A | −4 (5) |
N328—C379—C381—C385 | 3 (3) | C323—N307—C319—C320 | −2 (5) |
N328—C379—C381—C382 | 178 (2) | C408—N336—C404—C405 | −6 (5) |
N335—C401—C400—C399 | 3 (5) | C347—N317—C348—C349 | 5 (3) |
N316—C343—C345—C349 | −10 (3) | C366—N323—C365—C364 | 2 (4) |
N316—C343—C345—C346 | 167 (2) | C400—C399—C397—N333 | 5 (5) |
N316—C344—C352—C353 | −25 (3) | C400—C399—C397—N334 | −168 (3) |
N316—C344—C352—C351 | 152 (3) | C400—C399—C403—C402 | 0 (5) |
N310—C326—C334—C335 | 15 (4) | C336—N312—C332—C333 | −3 (5) |
N310—C326—C334—C333 | −173 (3) | C330—N311—C329—C328 | 4 (5) |
N314—C344—C352—C353 | 159 (2) | C359—N319—C355—C356 | 2 (5) |
N314—C344—C352—C351 | −25 (4) | C318—N306—C314—C315 | 0 (7) |
N314—C342—C339—C340 | 8 (4) | C335—C334—C333—C332 | −10 (5) |
N314—C342—C339—C338 | −162 (3) | C317—C316—C315—C314 | 6 (6) |
N325—C373—C374—C375 | 7 (4) | C331—C327—C325—N310 | 3 (4) |
N311—C330—C331—C327 | 2 (6) | C331—C327—C325—N309 | −180 (3) |
N319—C355—C356—C357 | 0 (5) | C331—C327—C328—C329 | 2 (5) |
C357—C358—C359—N319 | 0 (5) | C12A—C7A—C4A—C5A | −74 (4) |
C343—N315—C342—N314 | 3 (3) | C12A—C7A—C4A—C3A | 105 (3) |
C343—N315—C342—C339 | 178.0 (16) | C12A—C7A—C8A—O2A | −179 (3) |
C343—N316—C344—N314 | 1 (3) | C12A—C7A—C8A—C9A | 1 (3) |
C343—N316—C344—C352 | −175.8 (19) | C12A—C11A—C10A—C9A | 0 (3) |
C343—C345—C346—C347 | −171 (2) | C307—N304—C308—N302 | 8 (4) |
N330—C390—C389—C388 | 0 (4) | C307—N304—C308—C316 | −177 (2) |
N302—C308—C316—C317 | 164 (3) | C307—N303—C306—N302 | 5 (4) |
N302—C308—C316—C315 | −17 (4) | C307—N303—C306—C303 | −174 (2) |
N301—C301—C302—C303 | 3 (7) | C307—C309—C310—C311 | −176 (3) |
C388—C387—C386—N330 | 0 (4) | C382—C381—C385—C384 | −3 (4) |
N312—C332—C333—C334 | 8 (5) | C333—C334—C335—C336 | 7 (5) |
N312—C336—C335—C334 | −3 (6) | C320—C321—C324—N309 | −3 (4) |
N308—C326—C334—C335 | −175 (3) | C320—C321—C324—N308 | 179 (3) |
N308—C326—C334—C333 | −3 (5) | C320—C321—C322—C323 | 7 (4) |
C379—N327—C378—N326 | −7 (3) | C6A—C5A—C4A—C7A | 177 (3) |
C379—N327—C378—C375 | −175 (2) | C6A—C5A—C4A—C3A | −2 (5) |
C379—N328—C380—N326 | 1 (3) | C6A—C5A—C13A—O1A | 23 (5) |
C379—N328—C380—C388 | −174.5 (17) | C6A—C1A—C2A—C3A | 2 (5) |
C379—C381—C385—C384 | 172 (2) | C312—N305—C311—C310 | 4 (5) |
C379—C381—C382—C383 | −172 (2) | C312—N305—C311—Zn53viii | −171 (3) |
C365—N323—C366—C367 | 1 (5) | C312—C313—C309—C307 | 173 (3) |
C365—C364—C363—C361 | −177 (3) | C312—C313—C309—C310 | 3 (5) |
C365—C364—C363—C367 | 5 (4) | C377—N325—C373—C374 | −10 (3) |
C360—N320—C362—N322 | 6 (4) | C377—N325—Zn47—N324 | −70 (2) |
C360—N320—C362—C370 | −172 (2) | C377—N325—Zn47—I414 | 40 (2) |
C360—N321—C361—N322 | 1 (4) | C377—N325—Zn47—I413 | 174 (2) |
C360—N321—C361—C363 | 177 (2) | C301—N301—C305—C304 | −8 (6) |
C360—C357—C356—C355 | 177 (2) | C383—N329—C384—C385 | −5 (4) |
C360—C357—C358—C359 | −177 (3) | C340—C339—C338—C337 | 7 (6) |
C364—C363—C361—N322 | 176 (3) | C350—N318—C354—C353 | 0 (4) |
C364—C363—C361—N321 | −1 (4) | C407—C406—C398—N332 | −170 (3) |
C364—C363—C367—C366 | −2 (5) | C407—C406—C398—N334 | 5 (4) |
C344—N316—C343—N315 | −2 (3) | C407—C406—C405—C404 | 0 (5) |
C344—N316—C343—C345 | 175.6 (17) | C304—C303—C306—N302 | 13 (5) |
C344—N314—C342—N315 | −4 (3) | C304—C303—C306—N303 | −168 (3) |
C344—N314—C342—C339 | −178.9 (19) | C304—C303—C302—C301 | −2 (6) |
C344—C352—C351—C350 | −176 (3) | C8A—C7A—C4A—C5A | 109 (3) |
N307—C319—C320—C321 | 5 (5) | C8A—C7A—C4A—C3A | −72 (3) |
N306—C318—C317—C316 | −4 (5) | C8A—C7A—C12A—O3A | 179 (3) |
N306—C314—C315—C316 | −5 (8) | C8A—C7A—C12A—C11A | −1 (3) |
C368—N324—C372—C371 | 1 (5) | C8A—C9A—C10A—C11A | 0.8 (19) |
C321—C322—C323—N307 | −4 (5) | C314—N306—C318—C317 | 4 (5) |
C326—N310—C325—N309 | 4 (4) | C310—C309—C307—N304 | 165 (3) |
C326—N310—C325—C327 | −179 (2) | C310—C309—C307—N303 | −23 (4) |
C326—N308—C324—N309 | 2 (4) | C337—N313—C341—C340 | −3 (7) |
C326—N308—C324—C321 | −179 (2) | C338—C339—C340—C341 | −6 (6) |
C326—C334—C335—C336 | 180 (3) | C305—N301—C301—C302 | 3 (6) |
C326—C334—C333—C332 | 178 (3) | C2A—C1A—C6A—C5A | −1 (5) |
C349—C345—C346—C347 | 5 (4) | C315—C316—C317—C318 | −1 (4) |
C348—N317—C347—C346 | −2 (4) | C311—N305—C312—C313 | −6 (4) |
C348—C349—C345—C343 | 174 (2) | C302—C303—C306—N302 | −168 (4) |
C348—C349—C345—C346 | −2 (3) | C302—C303—C306—N303 | 11 (5) |
C345—C349—C348—N317 | −3 (3) | C302—C303—C304—C305 | −3 (6) |
C345—C346—C347—N317 | −3 (4) | C14A—O2A—C8A—C7A | −176 (3) |
C381—C382—C383—N329 | −5 (5) | C14A—O2A—C8A—C9A | 4 (4) |
N331—C395—C394—C393 | 9 (5) | C341—N313—C337—C338 | 5 (8) |
N313—C337—C338—C339 | −7 (8) | C15A—O3A—C12A—C7A | −178 (3) |
C355—N319—C359—C358 | −2 (5) | C15A—O3A—C12A—C11A | 2 (5) |
N329—C384—C385—C381 | 4 (4) | C13A—C5A—C4A—C7A | 0 (4) |
C399—C403—C402—N335 | 3 (5) | C13A—C5A—C4A—C3A | −179 (3) |
N304—C308—C316—C317 | −12 (4) | C13A—C5A—C6A—C1A | 177 (3) |
N304—C308—C316—C315 | 167 (3) | Zn38—N330—C390—C389 | −173.0 (19) |
C397—N333—C396—N332 | 4 (5) | Zn38—N330—C386—C387 | 172.8 (19) |
C397—N333—C396—C393 | −175 (3) | Zn38—N331—C395—C394 | 167 (3) |
C397—N334—C398—N332 | −2 (4) | Zn38—N331—C391—C392 | −168 (3) |
C397—N334—C398—C406 | −176 (2) | Zn35—N318—C354—C353 | −177.5 (16) |
C397—C399—C403—C402 | 180 (3) | Zn35—N318—C350—C351 | −179 (3) |
C397—C399—C400—C401 | 178 (3) | Zn35—N319—C355—C356 | 174 (2) |
C363—C367—C366—N323 | −1 (5) | Zn35—N319—C359—C358 | −174 (3) |
C362—N322—C361—N321 | 0 (4) | Zn42—N307—C319—C320 | 171 (3) |
C362—N322—C361—C363 | −177 (2) | Zn42—N307—C323—C322 | −172 (3) |
C362—N320—C360—N321 | −5 (4) | Zn42—N306—C318—C317 | −178 (2) |
C362—N320—C360—C357 | −180 (2) | Zn42—N306—C314—C315 | −177 (4) |
C362—C370—C371—C372 | −176 (3) | Zn58—N330—C390—C389 | −179 (3) |
C362—C370—C369—C368 | 175 (3) | Zn58—N330—C386—C387 | −178 (4) |
C354—N318—C350—C351 | 4 (5) | Zn58—N331—C395—C394 | 140 (4) |
C354—C353—C352—C344 | 179 (2) | Zn58—N331—C391—C392 | −148 (4) |
C354—C353—C352—C351 | 2 (4) | Zn44—N312—C332—C333 | 176 (3) |
C327—C328—C329—N311 | −3 (5) | Zn44—N312—C336—C335 | −178 (3) |
C375—C376—C377—N325 | −2 (6) | Zn44—N313—C337—C338 | −176 (4) |
C380—N326—C378—N327 | 5 (3) | Zn44—N313—C341—C340 | 177 (3) |
C380—N326—C378—C375 | 173.7 (18) | Zn43—N311—C329—C328 | −175 (2) |
C380—N328—C379—N327 | −3 (3) | Zn43—N311—C330—C331 | 175 (3) |
C380—N328—C379—C381 | 173.5 (17) | Zn43viii—N305—C312—C313 | −174.5 (19) |
C380—C388—C389—C390 | −180 (2) | Zn43viii—N305—C311—C310 | 173 (3) |
C380—C388—C387—C386 | 179 (2) | Zn53—N311—C329—C328 | 155 (3) |
C353—C352—C351—C350 | 1 (5) | Zn53—N311—C330—C331 | −148 (3) |
C332—N312—C336—C335 | 1 (6) | Zn53viii—N305—C312—C313 | −166 (4) |
C393—C392—C391—N331 | −7 (5) | Zn53viii—N305—C311—C310 | 175 (4) |
C308—N302—C306—N303 | −1 (4) | Zn49—N336—C404—C405 | 165 (3) |
C308—N302—C306—C303 | 178 (2) | Zn49—N336—C408—C407 | −167 (3) |
C308—N304—C307—N303 | −2 (4) | Zn49vii—N329—C384—C385 | −177 (4) |
C308—N304—C307—C309 | 170 (2) | Zn49vii—N329—C383—C382 | −179 (3) |
C308—C316—C317—C318 | 178 (3) | Zn41vi—N335—C402—C403 | −175 (2) |
C308—C316—C315—C314 | −173 (4) | Zn41vi—N335—C401—C400 | 174 (3) |
C303—C304—C305—N301 | 9 (6) | Zn41—N301—C301—C302 | −174 (4) |
O3A—C12A—C11A—C10A | −180 (3) | Zn41—N301—C305—C304 | 168 (3) |
C390—N330—C386—C387 | −7 (4) | Zn46v—N317—C348—C349 | −174.8 (16) |
C389—C388—C380—N326 | −177.4 (19) | Zn46v—N317—C347—C346 | 177.9 (19) |
C389—C388—C380—N328 | −2 (3) | Zn46—N323—C365—C364 | −174 (2) |
C389—C388—C387—C386 | 7 (3) | Zn46—N323—C366—C367 | 178 (2) |
C372—N324—C368—C369 | −2 (5) | Zn56v—N317—C348—C349 | −176.3 (17) |
C342—N315—C343—N316 | 0 (3) | Zn56v—N317—C347—C346 | 179 (2) |
C342—N315—C343—C345 | −177.3 (16) | Zn56—N323—C365—C364 | −176 (5) |
C342—N314—C344—N316 | 2 (3) | Zn56—N323—C366—C367 | 178 (6) |
C342—N314—C344—C352 | 178 (2) | Zn47—N324—C368—C369 | −180 (3) |
C342—C339—C340—C341 | −176 (3) | Zn47—N324—C372—C371 | 179 (100) |
C342—C339—C338—C337 | 178 (4) | Zn47—N325—C373—C374 | 169 (2) |
C306—N302—C308—N304 | −6 (4) | Zn47—N325—C377—C376 | −171 (3) |
C306—N302—C308—C316 | 178 (2) | Zn57—N324—C368—C369 | −165 (3) |
C306—N303—C307—N304 | −4 (4) | Zn57—N324—C372—C371 | 171 (3) |
C306—N303—C307—C309 | −175 (2) | Zn57—N325—C373—C374 | 155 (3) |
C306—C303—C304—C305 | 175 (3) | Zn57—N325—C377—C376 | −163 (3) |
C306—C303—C302—C301 | 179 (4) | C4B—C5B—C6B—C1B | 0 (3) |
C378—N327—C379—N328 | 5 (3) | C4B—C5B—C13B—O1B | −155 (12) |
C378—N327—C379—C381 | −170.6 (19) | C4B—C7B—C12B—C11B | −170 (9) |
C378—N326—C380—N328 | −2 (3) | C4B—C7B—C12B—O3B | 10 (9) |
C378—N326—C380—C388 | 173.3 (18) | C4B—C7B—C8B—C9B | 170 (8) |
C378—C375—C376—C377 | 175 (3) | C4B—C7B—C8B—O2B | −9 (9) |
C378—C375—C374—C373 | −178 (2) | C5B—C4B—C3B—C2B | 0 (3) |
C371—C370—C362—N322 | 13 (4) | C5B—C4B—C7B—C12B | −83 (10) |
C371—C370—C362—N320 | −169 (2) | C5B—C4B—C7B—C8B | 106 (8) |
C371—C370—C369—C368 | −3 (4) | C5B—C6B—C1B—C2B | 0 (4) |
C361—N322—C362—N320 | −4 (4) | C6B—C5B—C13B—O1B | 24 (20) |
C361—N322—C362—C370 | 175 (2) | C3B—C4B—C5B—C6B | 0 (2) |
C361—N321—C360—N320 | 2 (4) | C3B—C4B—C5B—C13B | 179 (14) |
C361—N321—C360—C357 | 177 (2) | C3B—C4B—C7B—C12B | 99 (11) |
C361—C363—C367—C366 | 180 (3) | C3B—C4B—C7B—C8B | −72 (11) |
C404—N336—C408—C407 | 4 (6) | C3B—C2B—C1B—C6B | 0 (4) |
C395—N331—C391—C392 | 10 (5) | C1B—C2B—C3B—C4B | 0 (3) |
C398—N332—C396—N333 | −6 (4) | C7B—C4B—C5B—C6B | −178 (13) |
C398—N332—C396—C393 | 174 (2) | C7B—C4B—C5B—C13B | 1 (15) |
C398—N334—C397—N333 | 0 (4) | C7B—C4B—C3B—C2B | 178 (14) |
C398—N334—C397—C399 | 173 (2) | C7B—C12B—C11B—C10B | −1 (4) |
C398—C406—C405—C404 | 176 (3) | C7B—C12B—O3B—C15B | 168 (13) |
C398—C406—C407—C408 | −178 (3) | C10B—C9B—C8B—C7B | 0 (3) |
C324—N309—C325—N310 | −3 (4) | C10B—C9B—C8B—O2B | 180 (4) |
C324—N309—C325—C327 | 180 (2) | C13B—C5B—C6B—C1B | −179 (15) |
C324—N308—C326—N310 | −1 (4) | C9B—C10B—C11B—C12B | 1 (3) |
C324—N308—C326—C334 | −169 (2) | C12B—C7B—C8B—C9B | 0 (3) |
C324—C321—C322—C323 | −178 (3) | C12B—C7B—C8B—O2B | 180 (3) |
C324—C321—C320—C319 | 177 (3) | C11B—C10B—C9B—C8B | 0 (2) |
C325—N310—C326—N308 | −2 (4) | C11B—C12B—O3B—C15B | −13 (14) |
C325—N310—C326—C334 | 167 (2) | O3B—C12B—C11B—C10B | 180 (4) |
C325—N309—C324—N308 | −1 (4) | C8B—C7B—C12B—C11B | 1 (4) |
C325—N309—C324—C321 | −179 (2) | C8B—C7B—C12B—O3B | 180 (4) |
C325—C327—C328—C329 | −178 (3) | C802—C803—C804—C805 | 56 (4) |
C325—C327—C331—C330 | 179 (3) | C803—C802—C801—C806 | 57 (5) |
C392—C393—C394—C395 | −5 (5) | C803—C804—C805—C806 | −58 (4) |
C392—C393—C396—N333 | 1 (5) | C804—C805—C806—C801 | 58 (4) |
C392—C393—C396—N332 | −178 (3) | C805—C806—C801—C802 | −58 (4) |
C387—C388—C380—N326 | 10 (3) | C801—C802—C803—C804 | −56 (5) |
C387—C388—C380—N328 | −174 (2) | C824—C819—C820—C821 | 57 (4) |
C387—C388—C389—C390 | −8 (3) | C819—C824—C823—C822 | 53 (5) |
C394—C393—C392—C391 | 4 (5) | C819—C820—C821—C822 | −56 (4) |
C394—C393—C396—N333 | 179 (3) | C820—C821—C822—C823 | 53 (5) |
C394—C393—C396—N332 | 0 (4) | C821—C822—C823—C824 | −52 (5) |
C369—C370—C362—N322 | −165 (3) | C823—C824—C819—C820 | −56 (5) |
C369—C370—C362—N320 | 14 (4) | C818—C817—C816—C815 | 56 (4) |
C369—C370—C371—C372 | 2 (4) | C817—C818—C813—C814 | 53 (5) |
C384—N329—C383—C382 | 5 (4) | C817—C816—C815—C814 | −59 (4) |
C384—N329—C383—Zn49vii | −176 (3) | C816—C815—C814—C813 | 59 (4) |
O2A—C8A—C9A—C10A | 179 (3) | C815—C814—C813—C818 | −56 (4) |
C367—C363—C361—N322 | −5 (4) | C813—C818—C817—C816 | −53 (5) |
C367—C363—C361—N321 | 178 (3) | C810—C811—C812—C807 | −55 (5) |
C356—C357—C360—N320 | −175 (2) | C811—C810—C809—C808 | −49 (6) |
C356—C357—C360—N321 | 10 (3) | C811—C812—C807—C808 | 55 (5) |
C356—C357—C358—C359 | 2 (4) | C812—C807—C808—C809 | −52 (5) |
C319—N307—C323—C322 | 1 (5) | C807—C808—C809—C810 | 50 (6) |
C403—C399—C397—N333 | −175 (3) | C809—C810—C811—C812 | 51 (6) |
C403—C399—C397—N334 | 12 (4) | C14B—O2B—C8B—C7B | 149 (14) |
C403—C399—C400—C401 | −2 (5) | C14B—O2B—C8B—C9B | −31 (14) |
Symmetry codes: (i) x, −y+1, z−1/2; (ii) x, −y+2, z−1/2; (iii) x+1/2, y−3/2, z+1; (iv) x, −y, z−1/2; (v) x, −y+1, z+1/2; (vi) x−1/2, y+3/2, z−1; (vii) x, −y+2, z+1/2; (viii) x, −y, z+1/2. |
catena-[bis(mu-2,4,6-tri(pyridin-4-yl)-1,3,5-triazine)-hexaiodo-tri-zinc (4_1_48a)
top Crystal data top C36H24I6N12Zn3 | F(000) = 5856 |
Mr = 1582.18 | Dx = 1.370 Mg m−3 |
Monoclinic, C2/c | Cu Kα radiation, λ = 1.54184 Å |
a = 34.4506 (11) Å | Cell parameters from 8081 reflections |
b = 15.0594 (4) Å | θ = 2.6–72.8° |
c = 30.1018 (14) Å | µ = 20.26 mm−1 |
β = 100.834 (4)° | T = 100 K |
V = 15338.6 (10) Å3 | Block, colourless |
Z = 8 | 0.28 × 0.14 × 0.06 mm |
Data collection top Rigaku 007HF equipped with Varimax confocal mirrors and a UG2 goniometer and HyPix 6000HE detector diffractometer | 13694 independent reflections |
Radiation source: Rotating anode, Rigaku 007 HF | 9962 reflections with I > 2σ(I) |
Varimax focusing mirrors monochromator | Rint = 0.037 |
Detector resolution: 10 pixels mm-1 | θmax = 68.3°, θmin = 2.6° |
profile data from ω–scans | h = −41→41 |
Absorption correction: analytical CrysAlisPro 1.171.41.89a (Rigaku Oxford Diffraction, 2020) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. | k = −18→11 |
Tmin = 0.093, Tmax = 0.398 | l = −36→32 |
40957 measured reflections | |
Refinement top Refinement on F2 | Primary atom site location: dual |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.059 | H-atom parameters constrained |
wR(F2) = 0.193 | w = 1/[σ2(Fo2) + (0.1279P)2] where P = (Fo2 + 2Fc2)/3 |
S = 1.07 | (Δ/σ)max < 0.001 |
13694 reflections | Δρmax = 0.70 e Å−3 |
622 parameters | Δρmin = −0.82 e Å−3 |
21 restraints | |
Special details top Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. |
Refinement. No guests or solvent were identified from the electron density map, SQUEEZE has been applied to address the residual electron density within the pore. SQUEEZE analysis indicated one void with a volume of 883 Ang**3 and an electron count of 232. This is equivalent to 4.88 cyclohexane molecules or 1.80 BBA-8,12-OMe molecules. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
I304 | 0.61605 (5) | 0.26103 (9) | 0.55594 (8) | 0.0842 (3) | 0.7754 |
I303 | 0.52488 (3) | 0.34798 (11) | 0.63653 (4) | 0.0874 (3) | 0.7754 |
I302 | 0.88522 (14) | 0.26043 (19) | 0.92118 (19) | 0.217 (3) | 0.4845 |
I306 | 0.62449 (8) | 0.84321 (16) | 0.19179 (9) | 0.1097 (5) | 0.4502 |
I301 | 0.84581 (19) | 0.4308 (6) | 1.0254 (2) | 0.244 (4) | 0.4845 |
Zn32 | 0.57971 (8) | 0.37635 (17) | 0.59372 (10) | 0.0680 (8) | 0.7754 |
I305 | 0.73029 (7) | 0.76606 (14) | 0.29124 (9) | 0.1113 (6) | 0.4502 |
Zn30 | 0.8694 (4) | 0.4115 (7) | 0.9513 (3) | 0.127 (4) | 0.4845 |
Zn33 | 0.66949 (13) | 0.8619 (4) | 0.26761 (16) | 0.0868 (9) | 0.4502 |
N302 | 0.71913 (12) | 0.5517 (2) | 0.77513 (18) | 0.0760 (13) | |
N309 | 0.51772 (14) | 0.7681 (3) | 0.47414 (16) | 0.0754 (12) | |
N308 | 0.56982 (15) | 0.7227 (3) | 0.43903 (19) | 0.0794 (14) | |
N304 | 0.68151 (14) | 0.6790 (3) | 0.7502 (2) | 0.0838 (15) | |
N310 | 0.53501 (15) | 0.8569 (3) | 0.4163 (2) | 0.0831 (15) | |
N303 | 0.73308 (14) | 0.6883 (3) | 0.8145 (2) | 0.0826 (14) | |
N307 | 0.56242 (14) | 0.4773 (3) | 0.54758 (18) | 0.0762 (12) | |
N306 | 0.62077 (13) | 0.4490 (3) | 0.63909 (18) | 0.0757 (12) | |
N311 | 0.41673 (18) | 1.0123 (4) | 0.4536 (3) | 0.1014 (19) | |
C321 | 0.54982 (16) | 0.6283 (4) | 0.4950 (2) | 0.0726 (14) | |
N301 | 0.82664 (15) | 0.4713 (3) | 0.9040 (2) | 0.106 (2) | |
C326 | 0.48037 (17) | 0.9019 (4) | 0.4498 (3) | 0.0822 (18) | |
C303 | 0.76879 (16) | 0.5562 (4) | 0.8422 (2) | 0.0847 (18) | |
C316 | 0.66710 (14) | 0.5423 (3) | 0.7092 (2) | 0.0698 (14) | |
C308 | 0.69055 (15) | 0.5936 (3) | 0.7474 (2) | 0.0732 (15) | |
N305 | 0.6859 (2) | 1.0035 (3) | 0.7786 (3) | 0.112 (2) | |
C320 | 0.52590 (16) | 0.6102 (4) | 0.5262 (2) | 0.0765 (16) | |
H320 | 0.505130 | 0.649279 | 0.530048 | 0.092* | |
C323 | 0.54505 (17) | 0.7125 (4) | 0.4675 (2) | 0.0750 (15) | |
C307 | 0.70498 (17) | 0.7243 (4) | 0.7829 (3) | 0.0828 (17) | |
C306 | 0.73863 (15) | 0.6015 (3) | 0.8087 (2) | 0.0746 (15) | |
C319 | 0.53317 (16) | 0.5344 (4) | 0.5513 (2) | 0.0747 (14) | |
H319 | 0.516705 | 0.521308 | 0.572423 | 0.090* | |
C324 | 0.51303 (17) | 0.8394 (4) | 0.4465 (2) | 0.0764 (16) | |
C314 | 0.64979 (18) | 0.4098 (4) | 0.6682 (2) | 0.0865 (18) | |
H314 | 0.654446 | 0.348370 | 0.664434 | 0.104* | |
C315 | 0.67318 (17) | 0.4537 (4) | 0.7032 (2) | 0.0870 (18) | |
H315 | 0.693404 | 0.422854 | 0.723137 | 0.104* | |
C325 | 0.56364 (18) | 0.7968 (4) | 0.4141 (2) | 0.0810 (16) | |
C333 | 0.5898 (2) | 0.8133 (4) | 0.3816 (2) | 0.0877 (18) | |
N312 | 0.6399 (2) | 0.8440 (4) | 0.3222 (3) | 0.113 (2) | |
C328 | 0.43212 (19) | 0.9626 (4) | 0.4895 (3) | 0.094 (2) | |
H328 | 0.421302 | 0.964844 | 0.516277 | 0.113* | |
C309 | 0.69837 (18) | 0.8218 (4) | 0.7833 (3) | 0.0875 (18) | |
C327 | 0.46450 (19) | 0.9071 (4) | 0.4871 (3) | 0.092 (2) | |
H327 | 0.475459 | 0.872223 | 0.512721 | 0.110* | |
C5 | 0.5838 (2) | 0.4937 (5) | 0.5160 (3) | 0.101 (2) | |
H5 | 0.603354 | 0.451625 | 0.511752 | 0.121* | |
C304 | 0.7758 (2) | 0.4678 (4) | 0.8396 (3) | 0.112 (3) | |
H304 | 0.760463 | 0.433720 | 0.816074 | 0.134* | |
C302 | 0.79203 (19) | 0.6019 (4) | 0.8772 (3) | 0.095 (2) | |
H302 | 0.788882 | 0.664059 | 0.880515 | 0.114* | |
C322 | 0.5791 (2) | 0.5695 (5) | 0.4886 (3) | 0.101 (2) | |
H322 | 0.595249 | 0.579988 | 0.466787 | 0.121* | |
C301 | 0.8200 (2) | 0.5553 (4) | 0.9073 (3) | 0.107 (3) | |
H301 | 0.835188 | 0.586949 | 0.931870 | 0.129* | |
C334 | 0.5811 (3) | 0.8751 (6) | 0.3479 (4) | 0.116 (3) | |
H334 | 0.556867 | 0.907016 | 0.343875 | 0.139* | |
C329 | 0.4317 (3) | 1.0036 (7) | 0.4170 (4) | 0.141 (4) | |
H329 | 0.419254 | 1.035683 | 0.391015 | 0.169* | |
C305 | 0.8041 (2) | 0.4281 (4) | 0.8698 (4) | 0.146 (5) | |
H305 | 0.808247 | 0.366224 | 0.866723 | 0.175* | |
C317 | 0.6395 (2) | 0.5837 (4) | 0.6777 (3) | 0.125 (3) | |
H317 | 0.635760 | 0.646090 | 0.679249 | 0.150* | |
C310 | 0.7217 (2) | 0.8770 (4) | 0.8123 (4) | 0.124 (3) | |
H310 | 0.742875 | 0.854634 | 0.834294 | 0.149* | |
C311 | 0.7135 (3) | 0.9687 (6) | 0.8087 (5) | 0.149 (5) | |
H311 | 0.729232 | 1.007365 | 0.829614 | 0.179* | |
C330 | 0.4639 (3) | 0.9520 (7) | 0.4128 (4) | 0.136 (4) | |
H330 | 0.474282 | 0.951155 | 0.385646 | 0.163* | |
C332 | 0.6238 (3) | 0.7676 (5) | 0.3850 (4) | 0.120 (3) | |
H332 | 0.630846 | 0.723992 | 0.407891 | 0.144* | |
C318 | 0.6172 (2) | 0.5358 (4) | 0.6439 (3) | 0.118 (3) | |
H318 | 0.597977 | 0.566398 | 0.622522 | 0.142* | |
C335 | 0.6072 (4) | 0.8903 (6) | 0.3204 (5) | 0.140 (4) | |
H335 | 0.601700 | 0.936608 | 0.298680 | 0.168* | |
C331 | 0.6485 (3) | 0.7852 (6) | 0.3544 (4) | 0.126 (3) | |
H331 | 0.672598 | 0.753203 | 0.357087 | 0.151* | |
C312 | 0.6649 (4) | 0.9503 (5) | 0.7517 (4) | 0.151 (4) | |
H312 | 0.644102 | 0.975332 | 0.730047 | 0.182* | |
C313 | 0.6693 (3) | 0.8609 (5) | 0.7509 (3) | 0.123 (3) | |
H313 | 0.652864 | 0.825745 | 0.728681 | 0.148* | |
I402 | 0.88146 (9) | 0.26138 (19) | 0.9182 (2) | 0.172 (2) | 0.4554 |
Zn41 | 0.8660 (4) | 0.4056 (6) | 0.9551 (3) | 0.114 (3) | 0.4554 |
I401 | 0.84266 (17) | 0.4370 (3) | 1.02848 (18) | 0.1530 (19) | 0.4554 |
I405 | 0.74594 (8) | 0.78179 (14) | 0.31706 (13) | 0.1957 (14) | 0.5168 |
Zn43 | 0.68263 (16) | 0.8591 (3) | 0.28260 (19) | 0.1385 (18) | 0.5168 |
I406 | 0.64305 (12) | 0.82621 (17) | 0.20314 (11) | 0.2107 (16) | 0.5168 |
I505 | 0.7621 (4) | 0.8065 (11) | 0.3546 (4) | 0.080* | 0.0329 |
I506 | 0.6789 (4) | 0.7936 (9) | 0.2298 (5) | 0.080* | 0.0329 |
Zn53 | 0.6986 (9) | 0.862 (2) | 0.3111 (10) | 0.080* | 0.0329 |
I502 | 0.8972 (4) | 0.2657 (8) | 0.8922 (3) | 0.080* | 0.06 |
I501 | 0.8537 (4) | 0.4014 (7) | 1.0087 (4) | 0.080* | 0.06 |
Zn51 | 0.8775 (8) | 0.3996 (18) | 0.9324 (7) | 0.080* | 0.06 |
I404 | 0.6270 (2) | 0.2787 (4) | 0.5541 (4) | 0.102 (2) | 0.1768 |
Zn42 | 0.5830 (4) | 0.3770 (6) | 0.5915 (4) | 0.103 (8) | 0.1768 |
I403 | 0.5240 (4) | 0.3461 (8) | 0.6277 (4) | 0.209 (6) | 0.1768 |
I504 | 0.6041 (3) | 0.2601 (7) | 0.5781 (4) | 0.080* | 0.0478 |
I503 | 0.5149 (7) | 0.3726 (12) | 0.6400 (7) | 0.080* | 0.0478 |
Zn52 | 0.5679 (9) | 0.3868 (18) | 0.6088 (9) | 0.080* | 0.0478 |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
I304 | 0.0882 (6) | 0.0447 (7) | 0.1120 (5) | 0.0043 (4) | −0.0010 (5) | −0.0018 (6) |
I303 | 0.0803 (5) | 0.0864 (6) | 0.0885 (5) | −0.0169 (4) | −0.0020 (4) | −0.0077 (4) |
I302 | 0.210 (4) | 0.0507 (12) | 0.298 (5) | 0.0173 (12) | −0.189 (4) | −0.0137 (16) |
I306 | 0.1496 (12) | 0.0586 (6) | 0.1099 (9) | −0.0125 (7) | −0.0036 (8) | −0.0069 (6) |
I301 | 0.100 (3) | 0.385 (7) | 0.216 (5) | −0.064 (3) | −0.048 (3) | 0.197 (5) |
Zn32 | 0.0636 (9) | 0.0556 (15) | 0.0750 (13) | −0.0015 (8) | −0.0117 (9) | 0.0012 (9) |
I305 | 0.1131 (11) | 0.0496 (7) | 0.1722 (15) | 0.0150 (6) | 0.0293 (9) | 0.0230 (7) |
Zn30 | 0.085 (4) | 0.090 (4) | 0.173 (6) | −0.039 (3) | −0.065 (4) | 0.068 (4) |
Zn33 | 0.0929 (14) | 0.0414 (13) | 0.119 (2) | −0.0030 (10) | 0.0015 (13) | 0.0059 (12) |
N302 | 0.064 (2) | 0.0338 (18) | 0.112 (3) | −0.0079 (17) | −0.028 (2) | 0.004 (2) |
N309 | 0.080 (3) | 0.049 (2) | 0.082 (3) | 0.009 (2) | −0.025 (2) | 0.000 (2) |
N308 | 0.083 (3) | 0.053 (2) | 0.088 (3) | 0.006 (2) | −0.020 (3) | 0.002 (2) |
N304 | 0.078 (3) | 0.036 (2) | 0.118 (4) | −0.0029 (19) | −0.030 (3) | 0.002 (2) |
N310 | 0.081 (3) | 0.055 (3) | 0.096 (3) | −0.003 (2) | −0.029 (3) | 0.012 (2) |
N303 | 0.076 (3) | 0.041 (2) | 0.114 (4) | −0.0074 (19) | −0.024 (2) | −0.006 (2) |
N307 | 0.076 (3) | 0.067 (3) | 0.078 (3) | 0.007 (2) | −0.006 (2) | −0.001 (2) |
N306 | 0.069 (2) | 0.043 (2) | 0.100 (3) | −0.0012 (18) | −0.023 (2) | 0.008 (2) |
N311 | 0.085 (3) | 0.072 (3) | 0.126 (5) | 0.017 (3) | −0.035 (3) | −0.010 (3) |
C321 | 0.066 (3) | 0.053 (3) | 0.087 (3) | 0.006 (2) | −0.017 (3) | 0.006 (2) |
N301 | 0.080 (3) | 0.053 (3) | 0.155 (5) | −0.018 (2) | −0.054 (3) | 0.026 (3) |
C326 | 0.072 (3) | 0.051 (3) | 0.105 (5) | 0.002 (2) | −0.031 (3) | 0.001 (3) |
C303 | 0.068 (3) | 0.049 (3) | 0.117 (5) | −0.014 (2) | −0.033 (3) | 0.008 (3) |
C316 | 0.058 (2) | 0.038 (2) | 0.100 (4) | −0.0074 (19) | −0.020 (2) | −0.002 (2) |
C308 | 0.063 (3) | 0.033 (2) | 0.109 (4) | −0.0029 (19) | −0.020 (3) | 0.001 (2) |
N305 | 0.123 (5) | 0.041 (3) | 0.172 (7) | 0.011 (3) | 0.030 (5) | 0.014 (3) |
C320 | 0.068 (3) | 0.055 (3) | 0.093 (4) | 0.003 (2) | −0.018 (3) | −0.003 (3) |
C323 | 0.074 (3) | 0.061 (3) | 0.079 (3) | 0.005 (3) | −0.012 (3) | 0.007 (3) |
C307 | 0.070 (3) | 0.045 (3) | 0.120 (5) | −0.004 (2) | −0.017 (3) | 0.003 (3) |
C306 | 0.066 (3) | 0.041 (2) | 0.104 (4) | −0.005 (2) | −0.015 (3) | 0.002 (2) |
C319 | 0.064 (3) | 0.066 (3) | 0.084 (3) | 0.006 (2) | −0.011 (2) | 0.003 (3) |
C324 | 0.067 (3) | 0.056 (3) | 0.092 (4) | −0.006 (2) | −0.023 (3) | −0.002 (3) |
C314 | 0.091 (4) | 0.044 (3) | 0.103 (4) | 0.003 (3) | −0.035 (3) | −0.003 (3) |
C315 | 0.079 (3) | 0.050 (3) | 0.112 (4) | 0.013 (2) | −0.034 (3) | 0.000 (3) |
C325 | 0.084 (3) | 0.062 (3) | 0.087 (4) | 0.001 (3) | −0.012 (3) | 0.006 (3) |
C333 | 0.096 (4) | 0.063 (3) | 0.092 (4) | −0.002 (3) | −0.011 (3) | −0.001 (3) |
N312 | 0.145 (6) | 0.051 (3) | 0.149 (6) | −0.004 (3) | 0.038 (5) | 0.007 (3) |
C328 | 0.080 (3) | 0.059 (3) | 0.126 (5) | 0.007 (3) | −0.028 (3) | −0.004 (3) |
C309 | 0.080 (3) | 0.045 (3) | 0.128 (5) | 0.005 (3) | −0.005 (3) | −0.004 (3) |
C327 | 0.081 (3) | 0.070 (4) | 0.105 (5) | 0.017 (3) | −0.029 (3) | −0.001 (3) |
C5 | 0.110 (5) | 0.071 (4) | 0.114 (5) | 0.040 (4) | 0.003 (4) | 0.018 (4) |
C304 | 0.093 (4) | 0.048 (3) | 0.158 (7) | −0.010 (3) | −0.069 (4) | −0.001 (3) |
C302 | 0.089 (4) | 0.053 (3) | 0.119 (5) | −0.010 (3) | −0.041 (3) | 0.013 (3) |
C322 | 0.118 (5) | 0.083 (4) | 0.102 (5) | 0.034 (4) | 0.019 (4) | 0.016 (4) |
C301 | 0.094 (4) | 0.064 (4) | 0.133 (6) | −0.024 (3) | −0.060 (4) | 0.022 (4) |
C334 | 0.107 (5) | 0.101 (6) | 0.141 (7) | 0.009 (4) | 0.024 (5) | 0.042 (5) |
C329 | 0.120 (6) | 0.118 (7) | 0.160 (9) | 0.064 (6) | −0.037 (6) | 0.041 (6) |
C305 | 0.124 (5) | 0.044 (3) | 0.218 (10) | −0.016 (3) | −0.100 (6) | 0.029 (4) |
C317 | 0.123 (5) | 0.049 (3) | 0.162 (7) | −0.002 (3) | −0.081 (5) | 0.006 (4) |
C310 | 0.113 (5) | 0.047 (3) | 0.185 (9) | −0.004 (3) | −0.041 (5) | −0.022 (4) |
C311 | 0.124 (7) | 0.060 (4) | 0.254 (14) | −0.024 (5) | 0.013 (8) | −0.040 (6) |
C330 | 0.122 (6) | 0.140 (8) | 0.135 (7) | 0.061 (6) | −0.003 (5) | 0.046 (6) |
C332 | 0.152 (8) | 0.076 (5) | 0.132 (7) | 0.027 (5) | 0.031 (6) | 0.020 (4) |
C318 | 0.112 (5) | 0.052 (3) | 0.153 (7) | 0.004 (3) | −0.074 (5) | −0.002 (4) |
C335 | 0.161 (9) | 0.076 (5) | 0.182 (11) | 0.010 (6) | 0.032 (8) | 0.028 (6) |
C331 | 0.138 (7) | 0.081 (5) | 0.167 (9) | 0.016 (5) | 0.049 (7) | 0.002 (6) |
C312 | 0.192 (10) | 0.050 (4) | 0.186 (10) | 0.016 (5) | −0.031 (8) | −0.013 (5) |
C313 | 0.150 (7) | 0.053 (3) | 0.141 (7) | 0.020 (4) | −0.038 (6) | −0.010 (4) |
I402 | 0.0947 (11) | 0.0658 (15) | 0.308 (5) | −0.0135 (8) | −0.0837 (19) | 0.0522 (18) |
Zn41 | 0.082 (3) | 0.063 (2) | 0.164 (6) | −0.023 (3) | −0.058 (3) | 0.032 (4) |
I401 | 0.111 (3) | 0.188 (3) | 0.138 (3) | −0.043 (2) | −0.033 (2) | 0.072 (2) |
I405 | 0.199 (3) | 0.0668 (11) | 0.362 (4) | 0.0547 (14) | 0.157 (3) | 0.0797 (19) |
Zn43 | 0.201 (6) | 0.0347 (12) | 0.202 (5) | −0.013 (3) | 0.094 (4) | −0.002 (3) |
I406 | 0.360 (5) | 0.1032 (17) | 0.203 (3) | −0.120 (2) | 0.140 (3) | −0.0706 (17) |
I404 | 0.139 (6) | 0.036 (2) | 0.115 (3) | −0.001 (2) | −0.018 (4) | 0.0065 (17) |
Zn42 | 0.139 (12) | 0.020 (4) | 0.114 (10) | −0.001 (4) | −0.066 (8) | 0.005 (4) |
I403 | 0.244 (9) | 0.144 (6) | 0.182 (8) | −0.128 (6) | −0.105 (6) | 0.053 (5) |
Geometric parameters (Å, º) top I304—Zn32 | 2.532 (3) | C307—C309 | 1.487 (8) |
I303—Zn32 | 2.515 (3) | C319—H319 | 0.9500 |
I302—Zn30 | 2.546 (9) | C314—H314 | 0.9500 |
I306—Zn33 | 2.522 (4) | C314—C315 | 1.370 (8) |
I301—Zn30 | 2.528 (10) | C315—H315 | 0.9500 |
Zn32—N307 | 2.069 (5) | C325—C333 | 1.471 (10) |
Zn32—N306 | 2.082 (5) | C333—C334 | 1.368 (11) |
I305—Zn33 | 2.533 (5) | C333—C332 | 1.345 (11) |
Zn30—N311i | 1.985 (15) | N312—C335 | 1.319 (13) |
Zn30—N301 | 2.055 (10) | N312—C331 | 1.305 (13) |
Zn33—N305ii | 2.113 (8) | N312—Zn43 | 2.072 (9) |
Zn33—N312 | 2.106 (10) | N312—Zn53 | 2.13 (3) |
N302—C308 | 1.325 (6) | C328—H328 | 0.9500 |
N302—C306 | 1.334 (7) | C328—C327 | 1.407 (10) |
N309—C323 | 1.303 (8) | C309—C310 | 1.354 (10) |
N309—C324 | 1.350 (8) | C309—C313 | 1.392 (10) |
N308—C323 | 1.326 (9) | C327—H327 | 0.9500 |
N308—C325 | 1.340 (8) | C5—H5 | 0.9500 |
N304—C308 | 1.330 (7) | C5—C322 | 1.398 (10) |
N304—C307 | 1.336 (8) | C304—H304 | 0.9500 |
N310—C324 | 1.315 (9) | C304—C305 | 1.342 (9) |
N310—C325 | 1.349 (8) | C302—H302 | 0.9500 |
N303—C307 | 1.338 (8) | C302—C301 | 1.382 (8) |
N303—C306 | 1.338 (7) | C322—H322 | 0.9500 |
N307—C319 | 1.345 (8) | C301—H301 | 0.9500 |
N307—C5 | 1.332 (10) | C334—H334 | 0.9500 |
N307—Zn42 | 2.044 (12) | C334—C335 | 1.353 (14) |
N307—Zn52 | 2.27 (3) | C329—H329 | 0.9500 |
N306—C314 | 1.337 (7) | C329—C330 | 1.382 (14) |
N306—C318 | 1.324 (8) | C329—Zn51iii | 2.48 (3) |
N306—Zn42 | 2.054 (12) | C305—H305 | 0.9500 |
N306—Zn52 | 2.10 (3) | C317—H317 | 0.9500 |
N311—C328 | 1.339 (10) | C317—C318 | 1.360 (9) |
N311—C329 | 1.308 (13) | C310—H310 | 0.9500 |
N311—Zn41iii | 2.148 (16) | C310—C311 | 1.410 (12) |
N311—Zn51iii | 1.92 (3) | C311—H311 | 0.9500 |
C321—C320 | 1.389 (9) | C330—H330 | 0.9500 |
C321—C323 | 1.507 (8) | C332—H332 | 0.9500 |
C321—C322 | 1.384 (9) | C332—C331 | 1.392 (13) |
N301—C301 | 1.294 (9) | C318—H318 | 0.9500 |
N301—C305 | 1.336 (10) | C335—H335 | 0.9500 |
N301—Zn41 | 2.098 (9) | C331—H331 | 0.9500 |
N301—Zn51 | 2.10 (3) | C312—H312 | 0.9500 |
C326—C324 | 1.485 (9) | C312—C313 | 1.356 (10) |
C326—C327 | 1.341 (11) | C313—H313 | 0.9500 |
C326—C330 | 1.377 (10) | I402—Zn41 | 2.540 (8) |
C303—C306 | 1.472 (7) | Zn41—I401 | 2.534 (10) |
C303—C304 | 1.357 (9) | I405—Zn43 | 2.517 (6) |
C303—C302 | 1.380 (8) | Zn43—I406 | 2.569 (7) |
C316—C308 | 1.491 (7) | I505—Zn53 | 2.47 (3) |
C316—C315 | 1.368 (7) | I506—Zn53 | 2.62 (3) |
C316—C317 | 1.364 (8) | I502—Zn51 | 2.51 (2) |
N305—C311 | 1.295 (14) | I501—Zn51 | 2.58 (3) |
N305—C312 | 1.266 (13) | I404—Zn42 | 2.527 (13) |
N305—Zn43iv | 2.077 (7) | Zn42—I403 | 2.527 (14) |
N305—Zn53iv | 2.26 (4) | I504—Zn52 | 2.55 (3) |
C320—H320 | 0.9500 | I503—Zn52 | 2.22 (3) |
C320—C319 | 1.364 (8) | | |
| | | |
I303—Zn32—I304 | 126.58 (11) | C331—N312—Zn33 | 126.3 (7) |
N307—Zn32—I304 | 107.8 (2) | C331—N312—C335 | 117.5 (9) |
N307—Zn32—I303 | 108.62 (19) | C331—N312—Zn43 | 114.6 (7) |
N307—Zn32—N306 | 97.4 (2) | C331—N312—Zn53 | 96.5 (11) |
N306—Zn32—I304 | 108.82 (18) | N311—C328—H328 | 120.4 |
N306—Zn32—I303 | 103.7 (2) | N311—C328—C327 | 119.2 (8) |
I301—Zn30—I302 | 122.9 (5) | C327—C328—H328 | 120.4 |
N311i—Zn30—I302 | 107.4 (5) | C310—C309—C307 | 122.5 (6) |
N311i—Zn30—I301 | 107.5 (5) | C310—C309—C313 | 117.1 (6) |
N311i—Zn30—N301 | 104.4 (5) | C313—C309—C307 | 120.2 (6) |
N301—Zn30—I302 | 108.5 (4) | C326—C327—C328 | 122.0 (7) |
N301—Zn30—I301 | 104.7 (5) | C326—C327—H327 | 119.0 |
I306—Zn33—I305 | 121.7 (2) | C328—C327—H327 | 119.0 |
N305ii—Zn33—I306 | 110.4 (3) | N307—C5—H5 | 118.2 |
N305ii—Zn33—I305 | 108.7 (3) | N307—C5—C322 | 123.6 (6) |
N312—Zn33—I306 | 112.7 (3) | C322—C5—H5 | 118.2 |
N312—Zn33—I305 | 101.7 (3) | C303—C304—H304 | 119.6 |
N312—Zn33—N305ii | 98.9 (4) | C305—C304—C303 | 120.8 (6) |
C308—N302—C306 | 114.7 (4) | C305—C304—H304 | 119.6 |
C323—N309—C324 | 114.9 (6) | C303—C302—H302 | 120.7 |
C323—N308—C325 | 113.8 (5) | C303—C302—C301 | 118.7 (6) |
C308—N304—C307 | 115.1 (4) | C301—C302—H302 | 120.7 |
C324—N310—C325 | 114.8 (5) | C321—C322—C5 | 116.6 (7) |
C306—N303—C307 | 113.9 (5) | C321—C322—H322 | 121.7 |
C319—N307—Zn32 | 122.7 (5) | C5—C322—H322 | 121.7 |
C319—N307—Zn42 | 126.5 (6) | N301—C301—C302 | 123.8 (6) |
C319—N307—Zn52 | 105.5 (8) | N301—C301—H301 | 118.1 |
C5—N307—Zn32 | 119.2 (4) | C302—C301—H301 | 118.1 |
C5—N307—C319 | 117.6 (5) | C333—C334—H334 | 120.4 |
C5—N307—Zn42 | 115.3 (5) | C335—C334—C333 | 119.3 (8) |
C5—N307—Zn52 | 135.9 (8) | C335—C334—H334 | 120.4 |
C314—N306—Zn32 | 122.0 (3) | N311—C329—H329 | 117.1 |
C314—N306—Zn42 | 121.5 (4) | N311—C329—C330 | 125.8 (8) |
C314—N306—Zn52 | 124.7 (8) | N311—C329—Zn51iii | 49.8 (6) |
C318—N306—Zn32 | 121.6 (4) | C330—C329—H329 | 117.1 |
C318—N306—C314 | 116.0 (5) | C330—C329—Zn51iii | 174.2 (11) |
C318—N306—Zn42 | 122.5 (4) | N301—C305—C304 | 123.2 (6) |
C318—N306—Zn52 | 113.4 (8) | N301—C305—H305 | 118.4 |
Zn30iii—N311—Zn41iii | 3.1 (5) | C304—C305—H305 | 118.4 |
C328—N311—Zn30iii | 123.3 (7) | C316—C317—H317 | 120.0 |
C328—N311—Zn41iii | 120.4 (7) | C318—C317—C316 | 120.0 (6) |
C328—N311—Zn51iii | 143.5 (10) | C318—C317—H317 | 120.0 |
C329—N311—Zn30iii | 118.6 (6) | C309—C310—H310 | 121.2 |
C329—N311—C328 | 117.7 (6) | C309—C310—C311 | 117.7 (8) |
C329—N311—Zn41iii | 121.7 (6) | C311—C310—H310 | 121.2 |
C329—N311—Zn51iii | 98.8 (8) | N305—C311—C310 | 124.2 (9) |
C320—C321—C323 | 121.4 (5) | N305—C311—H311 | 117.9 |
C322—C321—C320 | 120.6 (6) | C310—C311—H311 | 117.9 |
C322—C321—C323 | 118.0 (6) | C326—C330—C329 | 116.7 (10) |
C301—N301—Zn30 | 119.3 (5) | C326—C330—H330 | 121.7 |
C301—N301—C305 | 116.7 (5) | C329—C330—H330 | 121.7 |
C301—N301—Zn41 | 120.3 (5) | C333—C332—H332 | 120.5 |
C301—N301—Zn51 | 128.2 (8) | C333—C332—C331 | 118.9 (8) |
C305—N301—Zn30 | 124.0 (5) | C331—C332—H332 | 120.5 |
C305—N301—Zn41 | 122.5 (5) | N306—C318—C317 | 123.6 (6) |
C305—N301—Zn51 | 112.6 (8) | N306—C318—H318 | 118.2 |
C327—C326—C324 | 121.8 (6) | C317—C318—H318 | 118.2 |
C327—C326—C330 | 118.4 (7) | N312—C335—C334 | 123.2 (9) |
C330—C326—C324 | 119.6 (8) | N312—C335—H335 | 118.4 |
C304—C303—C306 | 121.6 (5) | C334—C335—H335 | 118.4 |
C304—C303—C302 | 116.7 (5) | N312—C331—C332 | 122.7 (9) |
C302—C303—C306 | 121.7 (5) | N312—C331—H331 | 118.7 |
C315—C316—C308 | 122.2 (4) | C332—C331—H331 | 118.7 |
C317—C316—C308 | 120.4 (5) | N305—C312—H312 | 117.0 |
C317—C316—C315 | 117.3 (5) | N305—C312—C313 | 126.0 (10) |
N302—C308—N304 | 125.2 (5) | C313—C312—H312 | 117.0 |
N302—C308—C316 | 118.0 (4) | C309—C313—H313 | 120.8 |
N304—C308—C316 | 116.8 (4) | C312—C313—C309 | 118.4 (8) |
Zn33iv—N305—Zn53iv | 39.7 (8) | C312—C313—H313 | 120.8 |
C311—N305—Zn33iv | 129.6 (6) | N311i—Zn41—I402 | 104.2 (5) |
C311—N305—Zn43iv | 113.8 (6) | N311i—Zn41—I401 | 107.6 (4) |
C311—N305—Zn53iv | 90.2 (10) | N301—Zn41—N311i | 97.5 (5) |
C312—N305—Zn33iv | 113.8 (7) | N301—Zn41—I402 | 104.0 (4) |
C312—N305—C311 | 116.6 (7) | N301—Zn41—I401 | 106.5 (5) |
C312—N305—Zn43iv | 129.6 (7) | I401—Zn41—I402 | 131.9 (5) |
C312—N305—Zn53iv | 152.5 (10) | N305ii—Zn43—I405 | 115.6 (3) |
C321—C320—H320 | 121.1 | N305ii—Zn43—I406 | 99.4 (3) |
C319—C320—C321 | 117.9 (5) | N312—Zn43—N305ii | 101.2 (3) |
C319—C320—H320 | 121.1 | N312—Zn43—I405 | 111.5 (3) |
N309—C323—N308 | 126.6 (5) | N312—Zn43—I406 | 101.8 (3) |
N309—C323—C321 | 117.5 (6) | I405—Zn43—I406 | 124.2 (2) |
N308—C323—C321 | 115.8 (5) | N305ii—Zn53—I505 | 127.7 (15) |
N304—C307—N303 | 125.0 (5) | N305ii—Zn53—I506 | 87.3 (10) |
N304—C307—C309 | 115.9 (5) | N312—Zn53—N305ii | 93.9 (13) |
N303—C307—C309 | 119.0 (5) | N312—Zn53—I505 | 130.3 (15) |
N302—C306—N303 | 125.7 (5) | N312—Zn53—I506 | 90.6 (11) |
N302—C306—C303 | 116.7 (5) | I505—Zn53—I506 | 114.3 (13) |
N303—C306—C303 | 117.6 (5) | N311i—Zn51—N301 | 105.2 (12) |
N307—C319—C320 | 123.5 (6) | N311i—Zn51—C329i | 31.4 (5) |
N307—C319—H319 | 118.2 | N311i—Zn51—I502 | 118.7 (12) |
C320—C319—H319 | 118.2 | N311i—Zn51—I501 | 91.0 (9) |
N309—C324—C326 | 117.8 (7) | N301—Zn51—C329i | 102.8 (11) |
N310—C324—N309 | 124.7 (6) | N301—Zn51—I502 | 119.8 (11) |
N310—C324—C326 | 117.5 (6) | N301—Zn51—I501 | 88.7 (8) |
N306—C314—H314 | 118.3 | C329i—Zn51—I502 | 95.8 (9) |
N306—C314—C315 | 123.5 (5) | C329i—Zn51—I501 | 122.4 (10) |
C315—C314—H314 | 118.3 | I502—Zn51—I501 | 126.7 (12) |
C316—C315—C314 | 119.3 (5) | N307—Zn42—N306 | 99.1 (4) |
C316—C315—H315 | 120.4 | N307—Zn42—I404 | 108.0 (6) |
C314—C315—H315 | 120.4 | N307—Zn42—I403 | 101.8 (6) |
N308—C325—N310 | 124.9 (7) | N306—Zn42—I404 | 105.5 (6) |
N308—C325—C333 | 117.4 (6) | N306—Zn42—I403 | 104.5 (6) |
N310—C325—C333 | 117.7 (6) | I404—Zn42—I403 | 133.1 (5) |
C334—C333—C325 | 122.0 (7) | N307—Zn52—I504 | 97.3 (11) |
C332—C333—C325 | 119.8 (7) | N306—Zn52—N307 | 91.1 (12) |
C332—C333—C334 | 118.2 (8) | N306—Zn52—I504 | 92.8 (11) |
C335—N312—Zn33 | 115.8 (7) | N306—Zn52—I503 | 125.1 (14) |
C335—N312—Zn43 | 127.8 (7) | I503—Zn52—N307 | 116.9 (13) |
C335—N312—Zn53 | 139.3 (11) | I503—Zn52—I504 | 125.5 (13) |
| | | |
Zn32—N307—C319—C320 | 168.0 (4) | C325—N308—C323—N309 | −3.2 (8) |
Zn32—N307—C5—C322 | −168.0 (7) | C325—N308—C323—C321 | 177.8 (5) |
Zn32—N306—C314—C315 | −168.9 (6) | C325—N310—C324—N309 | 0.4 (8) |
Zn32—N306—C318—C317 | 169.4 (9) | C325—N310—C324—C326 | −178.6 (5) |
Zn30iii—N311—C328—C327 | 176.7 (5) | C325—C333—C334—C335 | 176.8 (9) |
Zn30iii—N311—C329—C330 | −178.7 (10) | C325—C333—C332—C331 | −178.9 (8) |
Zn30—N301—C301—C302 | 179.8 (8) | C333—C334—C335—N312 | 4.9 (17) |
Zn30—N301—C305—C304 | 178.8 (10) | C333—C332—C331—N312 | −0.6 (16) |
Zn33iv—N305—C311—C310 | −179.5 (8) | C328—N311—C329—C330 | −4.7 (16) |
Zn33iv—N305—C312—C313 | 179.1 (11) | C328—N311—C329—Zn51iii | −179.8 (11) |
Zn33—N312—C335—C334 | 167.7 (10) | C309—C310—C311—N305 | −2.1 (18) |
Zn33—N312—C331—C332 | −169.1 (8) | C327—C326—C324—N309 | 22.1 (8) |
N308—C325—C333—C334 | 165.3 (7) | C327—C326—C324—N310 | −158.8 (6) |
N308—C325—C333—C332 | −15.6 (10) | C327—C326—C330—C329 | −0.7 (14) |
N304—C307—C309—C310 | −175.2 (9) | C5—N307—C319—C320 | −3.8 (9) |
N304—C307—C309—C313 | −0.3 (11) | C304—C303—C306—N302 | −1.4 (11) |
N310—C325—C333—C334 | −14.1 (10) | C304—C303—C306—N303 | 178.5 (7) |
N310—C325—C333—C332 | 165.0 (7) | C304—C303—C302—C301 | −1.2 (12) |
N303—C307—C309—C310 | 5.3 (12) | C302—C303—C306—N302 | 176.9 (7) |
N303—C307—C309—C313 | −179.8 (8) | C302—C303—C306—N303 | −3.2 (10) |
N307—C5—C322—C321 | −1.4 (12) | C302—C303—C304—C305 | −0.1 (14) |
N306—C314—C315—C316 | −0.2 (12) | C322—C321—C320—C319 | 2.2 (9) |
N311—C328—C327—C326 | −0.4 (10) | C322—C321—C323—N309 | −179.1 (6) |
N311—C329—C330—C326 | 3.6 (18) | C322—C321—C323—N308 | 0.1 (8) |
C321—C320—C319—N307 | 0.7 (8) | C301—N301—C305—C304 | 0.4 (17) |
C303—C304—C305—N301 | 0.5 (18) | C334—C333—C332—C331 | 0.2 (14) |
C303—C302—C301—N301 | 2.2 (14) | C329—N311—C328—C327 | 2.9 (11) |
C316—C317—C318—N306 | −0.6 (17) | C305—N301—C301—C302 | −1.8 (14) |
C308—N302—C306—N303 | −4.0 (10) | C317—C316—C308—N302 | −174.8 (8) |
C308—N302—C306—C303 | 175.8 (6) | C317—C316—C308—N304 | 3.7 (10) |
C308—N304—C307—N303 | −7.3 (11) | C317—C316—C315—C314 | −4.4 (11) |
C308—N304—C307—C309 | 173.2 (6) | C310—C309—C313—C312 | −3.1 (16) |
C308—C316—C315—C314 | 178.0 (7) | C311—N305—C312—C313 | −2 (2) |
C308—C316—C317—C318 | −177.5 (9) | C330—C326—C324—N309 | −153.6 (7) |
N305—C312—C313—C309 | 3 (2) | C330—C326—C324—N310 | 25.5 (9) |
C320—C321—C323—N309 | 0.3 (8) | C330—C326—C327—C328 | −0.7 (11) |
C320—C321—C323—N308 | 179.5 (5) | C332—C333—C334—C335 | −2.2 (14) |
C320—C321—C322—C5 | −1.9 (11) | C318—N306—C314—C315 | 4.4 (12) |
C323—N309—C324—N310 | −3.6 (8) | C335—N312—C331—C332 | 2.9 (16) |
C323—N309—C324—C326 | 175.4 (5) | C331—N312—C335—C334 | −5.1 (17) |
C323—N308—C325—N310 | −0.6 (8) | C312—N305—C311—C310 | 1.4 (18) |
C323—N308—C325—C333 | −179.9 (5) | C313—C309—C310—C311 | 2.9 (15) |
C323—C321—C320—C319 | −177.2 (5) | Zn41iii—N311—C328—C327 | 177.8 (5) |
C323—C321—C322—C5 | 177.5 (7) | Zn41iii—N311—C329—C330 | −179.5 (10) |
C307—N304—C308—N302 | 3.0 (10) | Zn41—N301—C301—C302 | −174.2 (8) |
C307—N304—C308—C316 | −175.3 (6) | Zn41—N301—C305—C304 | 172.6 (10) |
C307—N303—C306—N302 | 0.4 (10) | Zn43iv—N305—C311—C310 | −179.2 (9) |
C307—N303—C306—C303 | −179.5 (6) | Zn43iv—N305—C312—C313 | 179.0 (10) |
C307—C309—C310—C311 | 177.9 (9) | Zn43—N312—C335—C334 | 180.0 (9) |
C307—C309—C313—C312 | −178.3 (10) | Zn43—N312—C331—C332 | 178.5 (8) |
C306—N302—C308—N304 | 2.2 (10) | Zn53iv—N305—C311—C310 | 174.9 (14) |
C306—N302—C308—C316 | −179.5 (6) | Zn53iv—N305—C312—C313 | −168 (2) |
C306—N303—C307—N304 | 5.7 (10) | Zn53—N312—C335—C334 | −148.2 (15) |
C306—N303—C307—C309 | −174.8 (6) | Zn53—N312—C331—C332 | 159.7 (13) |
C306—C303—C304—C305 | 178.3 (9) | Zn51iii—N311—C328—C327 | −176.8 (14) |
C306—C303—C302—C301 | −179.5 (7) | Zn51iii—N311—C329—C330 | 175.1 (13) |
C319—N307—C5—C322 | 4.2 (11) | Zn51—N301—C301—C302 | 158.9 (10) |
C324—N309—C323—N308 | 5.2 (8) | Zn51—N301—C305—C304 | −163.2 (12) |
C324—N309—C323—C321 | −175.8 (5) | Zn42—N307—C319—C320 | 166.5 (6) |
C324—N310—C325—N308 | 1.8 (8) | Zn42—N307—C5—C322 | −167.3 (8) |
C324—N310—C325—C333 | −178.9 (5) | Zn42—N306—C314—C315 | −173.5 (8) |
C324—C326—C327—C328 | −176.4 (5) | Zn42—N306—C318—C317 | 173.9 (10) |
C324—C326—C330—C329 | 175.1 (8) | Zn52—N307—C319—C320 | 166.5 (9) |
C314—N306—C318—C317 | −4.0 (14) | Zn52—N307—C5—C322 | −162.4 (11) |
C315—C316—C308—N302 | 2.7 (10) | Zn52—N306—C314—C315 | −146.6 (11) |
C315—C316—C308—N304 | −178.8 (7) | Zn52—N306—C318—C317 | 150.3 (13) |
C315—C316—C317—C318 | 4.9 (14) | | |
Symmetry codes: (i) x+1/2, −y+3/2, z+1/2; (ii) x, −y+2, z−1/2; (iii) x−1/2, −y+3/2, z−1/2; (iv) x, −y+2, z+1/2. |
catena-[bis(mu-2,4,6-tri(pyridin-4-yl)-1,3,5-triazine)-hexaiodo-tri-zinc (4_1_48b)
top Crystal data top C36H24I6N12Zn3 | F(000) = 5856 |
Mr = 1582.18 | Dx = 1.420 Mg m−3 |
Monoclinic, C2/c | Cu Kα radiation, λ = 1.54184 Å |
a = 34.1537 (11) Å | Cell parameters from 6545 reflections |
b = 15.1026 (3) Å | θ = 3.1–69.3° |
c = 29.0899 (12) Å | µ = 21.00 mm−1 |
β = 99.542 (4)° | T = 100 K |
V = 14797.2 (8) Å3 | Block, colourless |
Z = 8 | 0.13 × 0.08 × 0.03 mm |
Data collection top Rigaku 007HF equipped with Varimax confocal mirrors and a UG2 goniometer and HyPix 6000HE detector diffractometer | 13452 independent reflections |
Radiation source: Rotating anode, Rigaku 007 HF | 7748 reflections with I > 2σ(I) |
Varimax focusing mirrors monochromator | Rint = 0.050 |
Detector resolution: 10 pixels mm-1 | θmax = 68.3°, θmin = 2.6° |
profile data from ω–scans | h = −41→36 |
Absorption correction: analytical CrysAlisPro 1.171.41.122a (Rigaku Oxford Diffraction, 2021) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. | k = −18→9 |
Tmin = 0.216, Tmax = 0.578 | l = −31→35 |
47702 measured reflections | |
Refinement top Refinement on F2 | Primary atom site location: dual |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.057 | H-atom parameters constrained |
wR(F2) = 0.177 | w = 1/[σ2(Fo2) + (0.104P)2] where P = (Fo2 + 2Fc2)/3 |
S = 0.99 | (Δ/σ)max = 0.001 |
13452 reflections | Δρmax = 0.87 e Å−3 |
606 parameters | Δρmin = −0.45 e Å−3 |
22 restraints | |
Special details top Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. |
Refinement. No guests or solvent were identified from the electron density map, SQUEEZE has been applied to address the residual electron density within the pore. SQUEEZE analysis indicated one void with a volume of 820 Ang**3 and an electron count of 180. This is equivalent to 3.75 cyclohexane molecules or 1.38 BBA-8,12-OMe molecules. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
I403 | 0.6110 (3) | 1.2380 (3) | 0.0606 (4) | 0.165 (3) | 0.315 (13) |
I404 | 0.5199 (4) | 1.1593 (5) | 0.1465 (3) | 0.230 (5) | 0.315 (13) |
I301 | 0.88313 (13) | 1.23931 (16) | 0.42315 (18) | 0.1644 (19) | 0.5463 |
I306 | 0.62783 (6) | 0.34752 (8) | 0.19090 (6) | 0.1221 (7) | 0.560 (6) |
I305 | 0.73097 (7) | 0.27269 (9) | 0.29874 (8) | 0.1252 (7) | 0.560 (6) |
Zn42 | 0.5751 (4) | 1.1253 (6) | 0.1027 (5) | 0.129 (5) | 0.315 (13) |
I302 | 0.84070 (10) | 1.07473 (16) | 0.53489 (13) | 0.1721 (13) | 0.5463 |
Zn31 | 0.8665 (2) | 1.0940 (3) | 0.4592 (2) | 0.122 (2) | 0.5463 |
Zn33 | 0.67030 (9) | 0.36519 (17) | 0.26991 (12) | 0.0923 (9) | 0.560 (6) |
N312 | 0.55910 (17) | −0.0265 (3) | 0.5501 (2) | 0.0768 (16) | |
N309 | 0.5315 (2) | 0.3555 (3) | 0.4202 (3) | 0.0915 (19) | |
N308 | 0.56426 (18) | 0.2206 (3) | 0.4396 (2) | 0.0871 (18) | |
N302 | 0.73190 (16) | 0.8115 (3) | 0.3190 (2) | 0.0877 (18) | |
N310 | 0.51212 (16) | 0.2644 (3) | 0.4792 (2) | 0.0877 (18) | |
N304 | 0.68188 (15) | 0.8216 (3) | 0.2523 (2) | 0.0877 (18) | |
N305 | 0.62015 (16) | 1.0530 (3) | 0.1413 (2) | 0.0889 (18) | |
N303 | 0.71819 (15) | 0.9493 (3) | 0.2795 (2) | 0.094 (2) | |
N311 | 0.4127 (2) | 0.5120 (4) | 0.4648 (4) | 0.116 (3) | |
N306 | 0.6860 (3) | 0.4983 (3) | 0.2811 (3) | 0.125 (3) | |
C335 | 0.5227 (2) | 0.1052 (4) | 0.5309 (3) | 0.082 (2) | |
H335 | 0.501997 | 0.144036 | 0.536208 | 0.098* | |
C334 | 0.5451 (2) | 0.1239 (4) | 0.4974 (3) | 0.081 (2) | |
C326 | 0.5400 (2) | 0.2091 (4) | 0.4705 (3) | 0.079 (2) | |
C325 | 0.5091 (2) | 0.3381 (4) | 0.4510 (3) | 0.089 (2) | |
N301 | 0.82311 (18) | 1.0286 (3) | 0.4142 (3) | 0.118 (3) | |
C327 | 0.4761 (2) | 0.4004 (4) | 0.4571 (4) | 0.096 (3) | |
C308 | 0.70444 (19) | 0.7759 (3) | 0.2861 (3) | 0.083 (2) | |
C324 | 0.5591 (2) | 0.2953 (4) | 0.4154 (3) | 0.087 (2) | |
N307 | 0.6373 (3) | 0.3456 (4) | 0.3222 (3) | 0.129 (3) | |
C307 | 0.69000 (18) | 0.9070 (3) | 0.2503 (3) | 0.082 (2) | |
C309 | 0.66770 (19) | 0.9584 (3) | 0.2117 (3) | 0.090 (2) | |
C336 | 0.53052 (19) | 0.0284 (4) | 0.5572 (2) | 0.0786 (19) | |
H336 | 0.515113 | 0.015149 | 0.580662 | 0.094* | |
C306 | 0.73724 (18) | 0.8989 (3) | 0.3145 (3) | 0.089 (2) | |
C331 | 0.4611 (3) | 0.4060 (5) | 0.4962 (4) | 0.107 (3) | |
H331 | 0.471771 | 0.371385 | 0.522528 | 0.129* | |
C316 | 0.6988 (2) | 0.6799 (3) | 0.2860 (3) | 0.089 (2) | |
C332 | 0.5796 (2) | −0.0101 (4) | 0.5164 (3) | 0.093 (2) | |
H332 | 0.599042 | −0.051552 | 0.510390 | 0.111* | |
C321 | 0.5846 (3) | 0.3133 (4) | 0.3833 (3) | 0.098 (2) | |
C311 | 0.6486 (2) | 1.0933 (4) | 0.1709 (3) | 0.114 (3) | |
H311 | 0.652565 | 1.155052 | 0.167669 | 0.136* | |
C333 | 0.5737 (2) | 0.0653 (4) | 0.4899 (3) | 0.093 (2) | |
H333 | 0.589381 | 0.076523 | 0.466431 | 0.112* | |
C330 | 0.4294 (2) | 0.4631 (4) | 0.4982 (3) | 0.116 (3) | |
H330 | 0.419376 | 0.465942 | 0.526794 | 0.139* | |
C329 | 0.4286 (3) | 0.5070 (7) | 0.4259 (6) | 0.153 (5) | |
H329 | 0.416771 | 0.542204 | 0.400216 | 0.183* | |
C314 | 0.7130 (3) | 0.5337 (5) | 0.3150 (4) | 0.122 (3) | |
H314 | 0.727941 | 0.495999 | 0.337486 | 0.146* | |
C305 | 0.8177 (2) | 0.9437 (4) | 0.4161 (3) | 0.121 (3) | |
H305 | 0.833513 | 0.911032 | 0.440235 | 0.146* | |
C303 | 0.7670 (2) | 0.9442 (4) | 0.3493 (3) | 0.102 (3) | |
C315 | 0.7195 (3) | 0.6254 (4) | 0.3176 (4) | 0.121 (3) | |
H315 | 0.738601 | 0.649142 | 0.341857 | 0.145* | |
C310 | 0.6723 (2) | 1.0479 (4) | 0.2059 (3) | 0.113 (3) | |
H310 | 0.692219 | 1.078873 | 0.226465 | 0.136* | |
C304 | 0.7900 (2) | 0.8986 (4) | 0.3844 (3) | 0.106 (3) | |
H304 | 0.787060 | 0.836333 | 0.387054 | 0.127* | |
C320 | 0.5791 (4) | 0.3798 (6) | 0.3491 (4) | 0.132 (4) | |
H320 | 0.555916 | 0.415522 | 0.346118 | 0.158* | |
C313 | 0.6407 (3) | 0.9183 (4) | 0.1787 (3) | 0.129 (4) | |
H313 | 0.637255 | 0.855895 | 0.179272 | 0.155* | |
C319 | 0.6054 (4) | 0.3946 (6) | 0.3208 (4) | 0.132 (4) | |
H319 | 0.600934 | 0.441925 | 0.298996 | 0.158* | |
C301 | 0.8014 (3) | 1.0736 (4) | 0.3789 (4) | 0.157 (5) | |
H301 | 0.806471 | 1.134977 | 0.375706 | 0.188* | |
C322 | 0.6187 (4) | 0.2623 (6) | 0.3834 (4) | 0.130 (4) | |
H322 | 0.623841 | 0.214097 | 0.404541 | 0.156* | |
C302 | 0.7723 (2) | 1.0344 (4) | 0.3476 (3) | 0.127 (4) | |
H302 | 0.755971 | 1.068984 | 0.324773 | 0.152* | |
C318 | 0.6671 (4) | 0.5507 (5) | 0.2505 (4) | 0.168 (5) | |
H318 | 0.648772 | 0.525716 | 0.225743 | 0.201* | |
C323 | 0.6436 (4) | 0.2797 (5) | 0.3550 (5) | 0.142 (4) | |
H323 | 0.667060 | 0.245227 | 0.357276 | 0.170* | |
C312 | 0.6184 (3) | 0.9685 (4) | 0.1444 (3) | 0.132 (4) | |
H312 | 0.600365 | 0.938149 | 0.121282 | 0.158* | |
C328 | 0.4608 (3) | 0.4551 (6) | 0.4195 (4) | 0.144 (4) | |
H328 | 0.471652 | 0.456528 | 0.391480 | 0.173* | |
C317 | 0.6719 (3) | 0.6425 (4) | 0.2516 (4) | 0.155 (5) | |
H317 | 0.656631 | 0.678591 | 0.228633 | 0.186* | |
I303 | 0.61901 (8) | 1.23638 (10) | 0.05328 (6) | 0.0905 (7) | 0.685 (13) |
Zn32 | 0.58058 (11) | 1.12842 (17) | 0.09533 (15) | 0.0675 (8) | 0.685 (13) |
I304 | 0.52665 (5) | 1.16175 (8) | 0.14331 (6) | 0.0929 (9) | 0.685 (13) |
I401 | 0.87118 (17) | 1.2370 (3) | 0.4445 (3) | 0.187 (3) | 0.4141 |
Zn41 | 0.8580 (3) | 1.0822 (6) | 0.4731 (3) | 0.126 (3) | 0.4141 |
I402 | 0.83606 (12) | 1.0298 (2) | 0.54844 (15) | 0.1528 (13) | 0.4141 |
I501 | 0.9049 (4) | 1.2345 (8) | 0.3953 (5) | 0.080* | 0.0396 |
Zn51 | 0.8804 (11) | 1.104 (2) | 0.4363 (10) | 0.080* | 0.0396 |
I502 | 0.8508 (4) | 1.1233 (9) | 0.5111 (5) | 0.080* | 0.0396 |
I405 | 0.7526 (2) | 0.2879 (2) | 0.3266 (4) | 0.234 (4) | 0.440 (6) |
Zn43 | 0.6892 (3) | 0.3599 (3) | 0.2872 (3) | 0.156 (3) | 0.440 (6) |
I406 | 0.6572 (4) | 0.3207 (4) | 0.2055 (2) | 0.278 (5) | 0.440 (6) |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
I403 | 0.115 (3) | 0.0672 (18) | 0.286 (8) | 0.0210 (17) | −0.043 (3) | 0.026 (2) |
I404 | 0.227 (7) | 0.253 (9) | 0.178 (6) | 0.108 (6) | −0.058 (4) | 0.001 (4) |
I301 | 0.1279 (18) | 0.0425 (6) | 0.274 (5) | 0.0005 (8) | −0.110 (2) | −0.0146 (12) |
I306 | 0.1839 (15) | 0.0564 (6) | 0.1099 (9) | −0.0163 (7) | −0.0232 (9) | −0.0133 (5) |
I305 | 0.1261 (12) | 0.0568 (5) | 0.1889 (16) | 0.0180 (6) | 0.0151 (10) | 0.0388 (6) |
Zn42 | 0.126 (7) | 0.094 (5) | 0.137 (8) | 0.017 (4) | −0.071 (5) | −0.007 (4) |
I302 | 0.1400 (18) | 0.1473 (19) | 0.196 (3) | 0.0300 (17) | −0.0695 (17) | −0.0597 (18) |
Zn31 | 0.085 (4) | 0.0546 (14) | 0.190 (5) | 0.0193 (17) | −0.083 (3) | −0.039 (3) |
Zn33 | 0.1193 (17) | 0.0357 (8) | 0.1112 (19) | −0.0059 (8) | −0.0127 (13) | 0.0042 (9) |
N312 | 0.068 (3) | 0.060 (3) | 0.089 (4) | 0.004 (2) | −0.026 (3) | −0.001 (3) |
N309 | 0.093 (4) | 0.061 (3) | 0.103 (5) | −0.013 (3) | −0.035 (4) | 0.009 (3) |
N308 | 0.078 (4) | 0.067 (3) | 0.102 (5) | −0.008 (3) | −0.028 (3) | 0.006 (3) |
N302 | 0.086 (3) | 0.048 (2) | 0.110 (4) | 0.004 (2) | −0.040 (3) | −0.005 (2) |
N310 | 0.085 (3) | 0.059 (3) | 0.099 (4) | 0.007 (3) | −0.043 (3) | −0.003 (3) |
N304 | 0.082 (3) | 0.044 (2) | 0.117 (4) | 0.005 (2) | −0.043 (3) | −0.007 (2) |
N305 | 0.086 (3) | 0.045 (2) | 0.117 (4) | 0.007 (2) | −0.038 (3) | −0.006 (2) |
N303 | 0.083 (3) | 0.043 (2) | 0.131 (5) | 0.007 (2) | −0.054 (3) | −0.005 (2) |
N311 | 0.087 (5) | 0.071 (3) | 0.160 (7) | 0.018 (3) | −0.067 (5) | −0.014 (4) |
N306 | 0.187 (7) | 0.040 (3) | 0.142 (6) | −0.013 (4) | 0.007 (6) | 0.001 (3) |
C335 | 0.073 (4) | 0.054 (3) | 0.101 (5) | 0.007 (3) | −0.037 (4) | −0.004 (3) |
C334 | 0.070 (4) | 0.062 (3) | 0.095 (5) | −0.005 (3) | −0.031 (4) | 0.004 (3) |
C326 | 0.071 (4) | 0.054 (3) | 0.097 (5) | 0.003 (3) | −0.034 (4) | −0.001 (3) |
C325 | 0.081 (5) | 0.055 (3) | 0.107 (6) | −0.001 (3) | −0.049 (4) | 0.002 (3) |
N301 | 0.093 (4) | 0.064 (3) | 0.166 (6) | 0.016 (3) | −0.070 (4) | −0.031 (3) |
C327 | 0.090 (5) | 0.047 (3) | 0.128 (7) | 0.000 (3) | −0.046 (5) | 0.005 (4) |
C308 | 0.076 (4) | 0.045 (3) | 0.116 (5) | 0.002 (3) | −0.023 (4) | −0.001 (3) |
C324 | 0.089 (5) | 0.060 (3) | 0.095 (5) | 0.000 (3) | −0.033 (4) | 0.003 (3) |
N307 | 0.191 (8) | 0.057 (3) | 0.136 (7) | −0.025 (4) | 0.021 (6) | −0.006 (4) |
C307 | 0.078 (4) | 0.042 (3) | 0.111 (5) | 0.001 (2) | −0.029 (4) | −0.004 (3) |
C309 | 0.079 (4) | 0.039 (2) | 0.132 (6) | 0.008 (2) | −0.045 (4) | −0.010 (3) |
C336 | 0.071 (4) | 0.064 (3) | 0.089 (5) | −0.008 (3) | −0.021 (3) | 0.001 (3) |
C306 | 0.073 (4) | 0.038 (2) | 0.134 (6) | 0.008 (2) | −0.050 (4) | −0.007 (3) |
C331 | 0.102 (6) | 0.069 (4) | 0.130 (8) | 0.016 (4) | −0.047 (5) | 0.002 (4) |
C316 | 0.102 (5) | 0.040 (3) | 0.113 (5) | 0.001 (3) | −0.017 (4) | 0.003 (3) |
C332 | 0.086 (5) | 0.064 (4) | 0.121 (7) | 0.023 (3) | −0.006 (5) | 0.007 (4) |
C321 | 0.111 (6) | 0.060 (4) | 0.108 (6) | −0.013 (4) | −0.023 (5) | 0.000 (4) |
C311 | 0.114 (5) | 0.046 (3) | 0.150 (7) | −0.006 (3) | −0.069 (5) | 0.004 (3) |
C333 | 0.096 (5) | 0.065 (4) | 0.113 (6) | 0.015 (3) | −0.001 (4) | 0.011 (3) |
C330 | 0.103 (5) | 0.064 (4) | 0.153 (8) | 0.019 (4) | −0.059 (5) | −0.026 (4) |
C329 | 0.128 (9) | 0.103 (6) | 0.198 (13) | 0.044 (6) | −0.062 (9) | 0.040 (8) |
C314 | 0.127 (7) | 0.053 (4) | 0.172 (9) | 0.012 (4) | −0.013 (6) | 0.012 (5) |
C305 | 0.116 (6) | 0.062 (4) | 0.155 (8) | 0.031 (4) | −0.068 (5) | −0.014 (4) |
C303 | 0.090 (4) | 0.047 (3) | 0.145 (7) | 0.006 (3) | −0.052 (4) | −0.010 (3) |
C315 | 0.117 (6) | 0.049 (3) | 0.174 (9) | 0.001 (3) | −0.042 (6) | 0.002 (4) |
C310 | 0.117 (6) | 0.061 (3) | 0.134 (7) | −0.011 (4) | −0.060 (5) | 0.004 (4) |
C304 | 0.109 (5) | 0.052 (3) | 0.129 (6) | 0.018 (3) | −0.061 (5) | −0.014 (3) |
C320 | 0.145 (8) | 0.090 (6) | 0.148 (9) | −0.001 (5) | −0.013 (7) | 0.040 (6) |
C313 | 0.143 (7) | 0.048 (3) | 0.160 (8) | −0.009 (4) | −0.082 (6) | −0.004 (4) |
C319 | 0.167 (10) | 0.084 (6) | 0.142 (9) | −0.006 (6) | 0.016 (8) | 0.033 (6) |
C301 | 0.117 (6) | 0.059 (4) | 0.246 (12) | 0.015 (4) | −0.114 (7) | −0.024 (5) |
C322 | 0.167 (10) | 0.078 (5) | 0.152 (10) | 0.007 (6) | 0.044 (8) | 0.031 (5) |
C302 | 0.109 (5) | 0.052 (3) | 0.182 (9) | 0.005 (3) | −0.086 (6) | −0.009 (4) |
C318 | 0.273 (14) | 0.057 (4) | 0.146 (9) | −0.040 (6) | −0.044 (9) | −0.001 (5) |
C323 | 0.188 (11) | 0.067 (5) | 0.174 (11) | 0.021 (6) | 0.041 (9) | 0.022 (6) |
C312 | 0.147 (7) | 0.047 (3) | 0.162 (8) | −0.009 (4) | −0.091 (6) | 0.008 (4) |
C328 | 0.117 (7) | 0.116 (6) | 0.180 (10) | 0.032 (5) | −0.030 (6) | 0.057 (7) |
C317 | 0.221 (11) | 0.047 (3) | 0.157 (8) | −0.033 (5) | −0.089 (8) | 0.011 (4) |
I303 | 0.1074 (10) | 0.0458 (5) | 0.1102 (14) | −0.0184 (6) | −0.0062 (7) | −0.0007 (5) |
Zn32 | 0.0702 (13) | 0.0371 (10) | 0.0834 (14) | 0.0022 (7) | −0.0214 (10) | −0.0009 (7) |
I304 | 0.0908 (11) | 0.0886 (10) | 0.0889 (10) | 0.0240 (6) | −0.0159 (6) | 0.0040 (5) |
I401 | 0.155 (4) | 0.0826 (14) | 0.265 (6) | 0.0037 (16) | −0.134 (4) | −0.028 (2) |
Zn41 | 0.090 (4) | 0.100 (4) | 0.165 (5) | 0.017 (2) | −0.049 (3) | −0.035 (3) |
I402 | 0.1117 (14) | 0.161 (3) | 0.168 (3) | 0.017 (2) | −0.0289 (15) | −0.072 (2) |
I405 | 0.240 (5) | 0.0805 (14) | 0.419 (9) | 0.064 (2) | 0.163 (6) | 0.096 (3) |
Zn43 | 0.277 (8) | 0.0455 (14) | 0.158 (5) | −0.020 (3) | 0.071 (5) | −0.005 (2) |
I406 | 0.537 (13) | 0.142 (3) | 0.184 (4) | −0.185 (6) | 0.147 (6) | −0.088 (3) |
Geometric parameters (Å, º) top I403—Zn42 | 2.530 (10) | C307—C309 | 1.470 (9) |
I404—Zn42 | 2.498 (12) | C309—C310 | 1.374 (9) |
I301—Zn31 | 2.538 (6) | C309—C313 | 1.358 (9) |
I306—Zn33 | 2.521 (3) | C336—H336 | 0.9500 |
I305—Zn33 | 2.524 (3) | C306—C303 | 1.479 (8) |
Zn42—N312i | 2.143 (13) | C331—H331 | 0.9500 |
Zn42—N305 | 2.061 (10) | C331—C330 | 1.392 (11) |
I302—Zn31 | 2.519 (8) | C316—C315 | 1.343 (10) |
Zn31—N311ii | 1.992 (9) | C316—C317 | 1.363 (10) |
Zn31—N301 | 2.059 (7) | C332—H332 | 0.9500 |
Zn33—N306 | 2.093 (6) | C332—C333 | 1.372 (10) |
Zn33—N307 | 2.057 (10) | C321—C320 | 1.403 (12) |
N312—C336 | 1.323 (9) | C321—C322 | 1.393 (13) |
N312—C332 | 1.318 (10) | C311—H311 | 0.9500 |
N312—Zn32iii | 2.079 (6) | C311—C310 | 1.376 (9) |
N309—C325 | 1.299 (10) | C333—H333 | 0.9500 |
N309—C324 | 1.334 (10) | C330—H330 | 0.9500 |
N308—C326 | 1.331 (9) | C329—H329 | 0.9500 |
N308—C324 | 1.325 (9) | C329—C328 | 1.387 (16) |
N302—C308 | 1.337 (8) | C329—Zn51iv | 2.26 (4) |
N302—C306 | 1.343 (7) | C314—H314 | 0.9500 |
N310—C326 | 1.324 (9) | C314—C315 | 1.403 (10) |
N310—C325 | 1.377 (9) | C305—H305 | 0.9500 |
N304—C308 | 1.336 (8) | C305—C304 | 1.385 (9) |
N304—C307 | 1.322 (7) | C303—C304 | 1.367 (9) |
N305—C311 | 1.332 (8) | C303—C302 | 1.375 (9) |
N305—C312 | 1.283 (8) | C315—H315 | 0.9500 |
N305—Zn32 | 2.077 (6) | C310—H310 | 0.9500 |
N303—C307 | 1.337 (7) | C304—H304 | 0.9500 |
N303—C306 | 1.348 (8) | C320—H320 | 0.9500 |
N311—C330 | 1.278 (11) | C320—C319 | 1.336 (14) |
N311—C329 | 1.336 (15) | C313—H313 | 0.9500 |
N311—Zn41iv | 2.195 (15) | C313—C312 | 1.379 (10) |
N311—Zn51iv | 1.88 (4) | C319—H319 | 0.9500 |
N306—C314 | 1.343 (12) | C301—H301 | 0.9500 |
N306—C318 | 1.283 (13) | C301—C302 | 1.367 (9) |
N306—Zn43 | 2.099 (7) | C322—H322 | 0.9500 |
C335—H335 | 0.9500 | C322—C323 | 1.307 (14) |
C335—C334 | 1.368 (10) | C302—H302 | 0.9500 |
C335—C336 | 1.390 (9) | C318—H318 | 0.9500 |
C334—C326 | 1.500 (9) | C318—C317 | 1.396 (10) |
C334—C333 | 1.361 (10) | C323—H323 | 0.9500 |
C325—C327 | 1.498 (11) | C312—H312 | 0.9500 |
N301—C305 | 1.298 (9) | C328—H328 | 0.9500 |
N301—C301 | 1.346 (10) | C317—H317 | 0.9500 |
N301—Zn41 | 2.082 (10) | I303—Zn32 | 2.532 (4) |
N301—Zn51 | 2.26 (4) | Zn32—I304 | 2.539 (4) |
C327—C331 | 1.327 (12) | I401—Zn41 | 2.546 (9) |
C327—C328 | 1.402 (12) | Zn41—I402 | 2.558 (10) |
C308—C316 | 1.462 (8) | I501—Zn51 | 2.52 (2) |
C324—C321 | 1.408 (12) | Zn51—I502 | 2.56 (2) |
N307—C319 | 1.312 (13) | I405—Zn43 | 2.522 (7) |
N307—C323 | 1.373 (13) | Zn43—I406 | 2.516 (7) |
N307—Zn43 | 2.196 (12) | | |
| | | |
I404—Zn42—I403 | 125.2 (5) | N312—C332—H332 | 119.1 |
N312i—Zn42—I403 | 102.1 (5) | N312—C332—C333 | 121.8 (7) |
N312i—Zn42—I404 | 112.5 (5) | C333—C332—H332 | 119.1 |
N305—Zn42—I403 | 104.0 (5) | C320—C321—C324 | 125.7 (9) |
N305—Zn42—I404 | 112.9 (6) | C322—C321—C324 | 119.9 (8) |
N305—Zn42—N312i | 95.7 (5) | C322—C321—C320 | 114.4 (10) |
I302—Zn31—I301 | 126.6 (3) | N305—C311—H311 | 119.0 |
N311ii—Zn31—I301 | 110.0 (5) | N305—C311—C310 | 121.9 (6) |
N311ii—Zn31—I302 | 104.2 (4) | C310—C311—H311 | 119.0 |
N311ii—Zn31—N301 | 103.3 (3) | C334—C333—C332 | 119.5 (8) |
N301—Zn31—I301 | 109.8 (3) | C334—C333—H333 | 120.2 |
N301—Zn31—I302 | 100.5 (4) | C332—C333—H333 | 120.2 |
I306—Zn33—I305 | 124.12 (15) | N311—C330—C331 | 125.2 (11) |
N306—Zn33—I306 | 109.7 (3) | N311—C330—H330 | 117.4 |
N306—Zn33—I305 | 107.7 (3) | C331—C330—H330 | 117.4 |
N307—Zn33—I306 | 110.8 (3) | N311—C329—H329 | 117.0 |
N307—Zn33—I305 | 101.2 (3) | N311—C329—C328 | 125.9 (9) |
N307—Zn33—N306 | 100.4 (3) | N311—C329—Zn51iv | 56.1 (8) |
C336—N312—Zn42iii | 115.6 (7) | C328—C329—H329 | 117.0 |
C336—N312—Zn32iii | 123.8 (6) | C328—C329—Zn51iv | 174.1 (12) |
C332—N312—Zn42iii | 123.9 (6) | N306—C314—H314 | 119.5 |
C332—N312—C336 | 119.7 (6) | N306—C314—C315 | 121.0 (8) |
C332—N312—Zn32iii | 115.8 (5) | C315—C314—H314 | 119.5 |
Zn32iii—N312—Zn42iii | 8.3 (4) | N301—C305—H305 | 118.5 |
C325—N309—C324 | 116.2 (6) | N301—C305—C304 | 122.9 (6) |
C324—N308—C326 | 115.3 (7) | C304—C305—H305 | 118.5 |
C308—N302—C306 | 114.6 (5) | C304—C303—C306 | 121.5 (5) |
C326—N310—C325 | 112.5 (8) | C304—C303—C302 | 117.6 (6) |
C307—N304—C308 | 115.8 (5) | C302—C303—C306 | 120.8 (6) |
C311—N305—Zn42 | 120.6 (5) | C316—C315—C314 | 120.6 (8) |
C311—N305—Zn32 | 119.5 (4) | C316—C315—H315 | 119.7 |
C312—N305—Zn42 | 121.7 (5) | C314—C315—H315 | 119.7 |
C312—N305—C311 | 116.5 (5) | C309—C310—C311 | 121.0 (6) |
C312—N305—Zn32 | 123.9 (4) | C309—C310—H310 | 119.5 |
C307—N303—C306 | 114.6 (5) | C311—C310—H310 | 119.5 |
Zn31iv—N311—Zn41iv | 14.4 (4) | C305—C304—H304 | 120.2 |
C330—N311—Zn31iv | 131.9 (10) | C303—C304—C305 | 119.5 (6) |
C330—N311—C329 | 114.9 (8) | C303—C304—H304 | 120.2 |
C330—N311—Zn41iv | 118.4 (9) | C321—C320—H320 | 119.0 |
C330—N311—Zn51iv | 156.6 (12) | C319—C320—C321 | 122.1 (10) |
C329—N311—Zn31iv | 113.2 (7) | C319—C320—H320 | 119.0 |
C329—N311—Zn41iv | 126.3 (7) | C309—C313—H313 | 120.1 |
C329—N311—Zn51iv | 87.7 (9) | C309—C313—C312 | 119.7 (6) |
C314—N306—Zn33 | 128.6 (6) | C312—C313—H313 | 120.1 |
C314—N306—Zn43 | 108.3 (6) | N307—C319—C320 | 121.8 (9) |
C318—N306—Zn33 | 113.4 (6) | N307—C319—H319 | 119.1 |
C318—N306—C314 | 118.0 (6) | C320—C319—H319 | 119.1 |
C318—N306—Zn43 | 133.3 (7) | N301—C301—H301 | 118.8 |
C334—C335—H335 | 120.5 | N301—C301—C302 | 122.4 (7) |
C334—C335—C336 | 119.0 (7) | C302—C301—H301 | 118.8 |
C336—C335—H335 | 120.5 | C321—C322—H322 | 119.5 |
C335—C334—C326 | 121.3 (7) | C323—C322—C321 | 121.1 (9) |
C333—C334—C335 | 118.8 (6) | C323—C322—H322 | 119.5 |
C333—C334—C326 | 119.9 (8) | C303—C302—H302 | 120.3 |
N308—C326—C334 | 115.7 (6) | C301—C302—C303 | 119.4 (6) |
N310—C326—N308 | 126.5 (6) | C301—C302—H302 | 120.3 |
N310—C326—C334 | 117.8 (8) | N306—C318—H318 | 118.3 |
N309—C325—N310 | 125.5 (7) | N306—C318—C317 | 123.5 (9) |
N309—C325—C327 | 119.6 (7) | C317—C318—H318 | 118.3 |
N310—C325—C327 | 114.9 (9) | N307—C323—H323 | 118.5 |
C305—N301—Zn31 | 122.6 (5) | C322—C323—N307 | 123.0 (11) |
C305—N301—C301 | 117.9 (5) | C322—C323—H323 | 118.5 |
C305—N301—Zn41 | 114.5 (6) | N305—C312—C313 | 124.8 (6) |
C305—N301—Zn51 | 127.3 (11) | N305—C312—H312 | 117.6 |
C301—N301—Zn31 | 119.3 (5) | C313—C312—H312 | 117.6 |
C301—N301—Zn41 | 126.8 (5) | C327—C328—H328 | 122.2 |
C301—N301—Zn51 | 107.7 (10) | C329—C328—C327 | 115.6 (12) |
C331—C327—C325 | 123.2 (7) | C329—C328—H328 | 122.2 |
C331—C327—C328 | 118.8 (9) | C316—C317—C318 | 119.5 (8) |
C328—C327—C325 | 118.0 (10) | C316—C317—H317 | 120.2 |
N302—C308—C316 | 118.5 (5) | C318—C317—H317 | 120.2 |
N304—C308—N302 | 124.8 (5) | N312i—Zn32—I303 | 109.1 (3) |
N304—C308—C316 | 116.8 (5) | N312i—Zn32—I304 | 106.5 (3) |
N309—C324—C321 | 117.6 (7) | N305—Zn32—N312i | 97.2 (2) |
N308—C324—N309 | 124.1 (9) | N305—Zn32—I303 | 109.3 (2) |
N308—C324—C321 | 118.3 (7) | N305—Zn32—I304 | 102.0 (3) |
C319—N307—Zn33 | 116.7 (8) | I303—Zn32—I304 | 128.27 (13) |
C319—N307—C323 | 117.6 (10) | N311ii—Zn41—I401 | 102.1 (5) |
C319—N307—Zn43 | 131.3 (7) | N311ii—Zn41—I402 | 108.7 (5) |
C323—N307—Zn33 | 125.3 (9) | N301—Zn41—N311ii | 95.9 (5) |
C323—N307—Zn43 | 110.5 (9) | N301—Zn41—I401 | 101.4 (4) |
N304—C307—N303 | 125.0 (5) | N301—Zn41—I402 | 112.0 (5) |
N304—C307—C309 | 117.5 (5) | I401—Zn41—I402 | 131.0 (5) |
N303—C307—C309 | 117.4 (5) | N311ii—Zn51—N301 | 100.0 (15) |
C310—C309—C307 | 123.9 (5) | N311ii—Zn51—C329ii | 36.2 (8) |
C313—C309—C307 | 120.6 (5) | N311ii—Zn51—I501 | 124.7 (16) |
C313—C309—C310 | 115.5 (6) | N311ii—Zn51—I502 | 89.8 (10) |
N312—C336—C335 | 121.1 (8) | N301—Zn51—I501 | 126.7 (16) |
N312—C336—H336 | 119.4 | N301—Zn51—I502 | 81.7 (8) |
C335—C336—H336 | 119.4 | C329ii—Zn51—N301 | 104.7 (16) |
N302—C306—N303 | 125.0 (5) | C329ii—Zn51—I501 | 97.8 (10) |
N302—C306—C303 | 118.5 (5) | C329ii—Zn51—I502 | 126.0 (14) |
N303—C306—C303 | 116.5 (5) | I501—Zn51—I502 | 121.3 (16) |
C327—C331—H331 | 120.3 | N306—Zn43—N307 | 95.8 (4) |
C327—C331—C330 | 119.5 (8) | N306—Zn43—I405 | 119.8 (4) |
C330—C331—H331 | 120.3 | N306—Zn43—I406 | 98.4 (3) |
C315—C316—C308 | 123.5 (6) | N307—Zn43—I405 | 116.4 (4) |
C315—C316—C317 | 117.4 (6) | N307—Zn43—I406 | 99.0 (3) |
C317—C316—C308 | 119.0 (6) | I406—Zn43—I405 | 122.3 (3) |
| | | |
Zn42iii—N312—C336—C335 | 167.4 (5) | C324—N308—C326—N310 | −0.3 (9) |
Zn42iii—N312—C332—C333 | −165.4 (6) | C324—N308—C326—C334 | 178.9 (5) |
Zn42—N305—C311—C310 | 161.7 (9) | C324—C321—C320—C319 | 177.8 (9) |
Zn42—N305—C312—C313 | −160.7 (11) | C324—C321—C322—C323 | −177.5 (10) |
Zn31iv—N311—C330—C331 | 177.4 (6) | C307—N304—C308—N302 | 4.9 (12) |
Zn31iv—N311—C329—C328 | −179.6 (9) | C307—N304—C308—C316 | −173.8 (7) |
Zn31—N301—C305—C304 | −176.5 (8) | C307—N303—C306—N302 | 5.5 (12) |
Zn31—N301—C301—C302 | 179.6 (10) | C307—N303—C306—C303 | −176.5 (8) |
Zn33—N306—C314—C315 | −179.2 (8) | C307—C309—C310—C311 | −175.4 (9) |
Zn33—N306—C318—C317 | 178.3 (12) | C307—C309—C313—C312 | 176.1 (9) |
Zn33—N307—C319—C320 | 171.2 (9) | C309—C313—C312—N305 | −1.9 (19) |
Zn33—N307—C323—C322 | −170.2 (9) | C336—N312—C332—C333 | 3.5 (10) |
N312—C332—C333—C334 | −1.9 (11) | C336—C335—C334—C326 | −175.3 (5) |
N309—C325—C327—C331 | −156.2 (7) | C336—C335—C334—C333 | 2.0 (9) |
N309—C325—C327—C328 | 23.7 (9) | C306—N302—C308—N304 | −3.5 (12) |
N309—C324—C321—C320 | −13.3 (11) | C306—N302—C308—C316 | 175.2 (7) |
N309—C324—C321—C322 | 167.2 (7) | C306—N303—C307—N304 | −4.0 (12) |
N308—C324—C321—C320 | 167.6 (7) | C306—N303—C307—C309 | 179.3 (7) |
N308—C324—C321—C322 | −11.9 (10) | C306—C303—C304—C305 | 179.6 (9) |
N302—C308—C316—C315 | 0.8 (14) | C306—C303—C302—C301 | −176.9 (10) |
N302—C308—C316—C317 | −177.6 (10) | C331—C327—C328—C329 | −4.3 (13) |
N302—C306—C303—C304 | 2.7 (14) | C332—N312—C336—C335 | −2.4 (9) |
N302—C306—C303—C302 | −176.9 (9) | C321—C320—C319—N307 | 2.4 (17) |
N310—C325—C327—C331 | 25.1 (9) | C321—C322—C323—N307 | −3.0 (18) |
N310—C325—C327—C328 | −155.0 (7) | C311—N305—C312—C313 | 7.1 (17) |
N304—C308—C316—C315 | 179.6 (9) | C333—C334—C326—N308 | 1.3 (8) |
N304—C308—C316—C317 | 1.2 (13) | C333—C334—C326—N310 | −179.4 (6) |
N304—C307—C309—C310 | 178.4 (9) | C330—N311—C329—C328 | −0.4 (17) |
N304—C307—C309—C313 | −2.0 (13) | C330—N311—C329—Zn51iv | −173.7 (14) |
N305—C311—C310—C309 | 0.3 (16) | C329—N311—C330—C331 | −1.6 (12) |
N303—C307—C309—C310 | −4.6 (13) | C314—N306—C318—C317 | −3 (2) |
N303—C307—C309—C313 | 175.0 (9) | C305—N301—C301—C302 | 4.8 (18) |
N303—C306—C303—C304 | −175.5 (9) | C315—C316—C317—C318 | −0.2 (18) |
N303—C306—C303—C302 | 4.9 (13) | C310—C309—C313—C312 | −4.3 (16) |
N311—C329—C328—C327 | 3.3 (17) | C304—C303—C302—C301 | 3.4 (16) |
N306—C314—C315—C316 | −0.3 (17) | C320—C321—C322—C323 | 3.0 (15) |
N306—C318—C317—C316 | 2 (2) | C313—C309—C310—C311 | 4.9 (15) |
C335—C334—C326—N308 | 178.5 (5) | C319—N307—C323—C322 | 2.4 (17) |
C335—C334—C326—N310 | −2.2 (8) | C301—N301—C305—C304 | −2.0 (16) |
C335—C334—C333—C332 | −0.9 (10) | C322—C321—C320—C319 | −2.7 (14) |
C334—C335—C336—N312 | −0.3 (8) | C302—C303—C304—C305 | −0.8 (15) |
C326—N308—C324—N309 | −1.3 (9) | C318—N306—C314—C315 | 1.8 (17) |
C326—N308—C324—C321 | 177.8 (6) | C323—N307—C319—C320 | −2.1 (16) |
C326—N310—C325—N309 | −2.5 (8) | C312—N305—C311—C310 | −6.3 (15) |
C326—N310—C325—C327 | 176.1 (5) | C328—C327—C331—C330 | 2.7 (11) |
C326—C334—C333—C332 | 176.3 (6) | C317—C316—C315—C314 | −0.5 (16) |
C325—N309—C324—N308 | 0.9 (9) | Zn32iii—N312—C336—C335 | 167.3 (4) |
C325—N309—C324—C321 | −178.2 (6) | Zn32iii—N312—C332—C333 | −167.0 (6) |
C325—N310—C326—N308 | 2.0 (8) | Zn32—N305—C311—C310 | 171.6 (8) |
C325—N310—C326—C334 | −177.2 (5) | Zn32—N305—C312—C313 | −170.6 (9) |
C325—C327—C331—C330 | −177.4 (6) | Zn41iv—N311—C330—C331 | 171.5 (6) |
C325—C327—C328—C329 | 175.8 (8) | Zn41iv—N311—C329—C328 | −172.8 (9) |
N301—C305—C304—C303 | 0.0 (16) | Zn41—N301—C305—C304 | 168.3 (9) |
N301—C301—C302—C303 | −5.6 (19) | Zn41—N301—C301—C302 | −164.1 (10) |
C327—C331—C330—N311 | 0.4 (12) | Zn51iv—N311—C330—C331 | −165 (3) |
C308—N302—C306—N303 | −2.0 (12) | Zn51iv—N311—C329—C328 | 173.3 (17) |
C308—N302—C306—C303 | 180.0 (8) | Zn51—N301—C305—C304 | −148.6 (11) |
C308—N304—C307—N303 | −0.8 (12) | Zn51—N301—C301—C302 | 157.5 (14) |
C308—N304—C307—C309 | 175.9 (7) | Zn43—N306—C314—C315 | 175.6 (9) |
C308—C316—C315—C314 | −179.0 (9) | Zn43—N306—C318—C317 | −174.5 (10) |
C308—C316—C317—C318 | 178.3 (11) | Zn43—N307—C319—C320 | −172.1 (8) |
C324—N309—C325—N310 | 1.2 (9) | Zn43—N307—C323—C322 | 174.4 (10) |
C324—N309—C325—C327 | −177.4 (5) | | |
Symmetry codes: (i) x, −y+1, z−1/2; (ii) x+1/2, y+1/2, z; (iii) x, −y+1, z+1/2; (iv) x−1/2, y−1/2, z. |
catena-[bis(mu-2,4,6-tri(pyridin-4-yl)-1,3,5-triazine)-hexaiodo-tri-zinc (4_1_48c)
top Crystal data top C36H24I6N12Zn3 | F(000) = 5856 |
Mr = 1582.18 | Dx = 1.368 Mg m−3 |
Monoclinic, C2/c | Cu Kα radiation, λ = 1.54184 Å |
a = 34.4353 (8) Å | Cell parameters from 9535 reflections |
b = 15.0604 (3) Å | θ = 2.6–72.4° |
c = 30.1558 (14) Å | µ = 20.23 mm−1 |
β = 100.809 (3)° | T = 100 K |
V = 15361.6 (9) Å3 | Block, colourless |
Z = 8 | 0.15 × 0.13 × 0.07 mm |
Data collection top Rigaku 007HF diffractometer equipped with Arc)Sec VHF Varimax confocal mirrors and a UG2 goniometer and HyPix Arc-100 detector | 13987 independent reflections |
Radiation source: Rotating anode, Rigaku 007 HF | 9956 reflections with I > 2σ(I) |
Arc)Sec VHF Varimax focusing mirrors monochromator | Rint = 0.036 |
Detector resolution: 10 pixels mm-1 | θmax = 68.2°, θmin = 2.6° |
profile data from ω–scans | h = −36→41 |
Absorption correction: analytical CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. | k = −12→18 |
Tmin = 0.150, Tmax = 0.400 | l = −36→36 |
54183 measured reflections | |
Refinement top Refinement on F2 | Primary atom site location: dual |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.050 | H-atom parameters constrained |
wR(F2) = 0.162 | w = 1/[σ2(Fo2) + (0.0893P)2 + 13.1304P] where P = (Fo2 + 2Fc2)/3 |
S = 1.07 | (Δ/σ)max = 0.001 |
13987 reflections | Δρmax = 1.06 e Å−3 |
616 parameters | Δρmin = −0.75 e Å−3 |
22 restraints | |
Special details top Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. |
Refinement. No guests or solvent were identified from the electron density map, SQUEEZE has been applied to address the residual electron density within the pore. SQUEEZE analysis indicated one void with a volume of 892 Ang**3 and an electron count of 227. This is equivalent to 4.73 cyclohexane molecules or 1.75 BBA-8,12-OMe molecules. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
I305 | 0.37895 (11) | 1.2343 (2) | 0.44565 (11) | 0.1061 (9) | 0.4881 |
I306 | 0.47501 (6) | 1.15293 (14) | 0.36272 (8) | 0.0798 (5) | 0.4881 |
I304 | 0.37501 (7) | 0.65645 (13) | 0.80877 (8) | 0.1122 (5) | 0.491 (3) |
I301 | 0.11615 (3) | −0.23897 (5) | 0.58111 (6) | 0.2084 (8) | 0.89 |
I303 | 0.26921 (7) | 0.73388 (13) | 0.70864 (8) | 0.1120 (5) | 0.491 (3) |
Zn33 | 0.42023 (11) | 1.1273 (3) | 0.40710 (17) | 0.0630 (10) | 0.4881 |
I302 | 0.15552 (6) | −0.0679 (2) | 0.47368 (7) | 0.2130 (11) | 0.89 |
Zn31 | 0.13220 (7) | −0.09078 (15) | 0.54703 (8) | 0.1347 (10) | 0.89 |
Zn32 | 0.33032 (14) | 0.6385 (3) | 0.73248 (16) | 0.0891 (8) | 0.491 (3) |
N310 | 0.48198 (13) | 0.7311 (3) | 0.52546 (15) | 0.0801 (12) | |
N303 | 0.28082 (12) | 0.0513 (2) | 0.72445 (17) | 0.0778 (13) | |
N312 | 0.43704 (15) | 1.0222 (3) | 0.45231 (18) | 0.0825 (13) | |
N305 | 0.37946 (12) | −0.0520 (2) | 0.86002 (17) | 0.0803 (13) | |
N309 | 0.46461 (15) | 0.6437 (3) | 0.58419 (19) | 0.0869 (15) | |
N308 | 0.42963 (14) | 0.7764 (3) | 0.56155 (18) | 0.0827 (13) | |
N311 | 0.58289 (18) | 0.4875 (4) | 0.5471 (3) | 0.112 (2) | |
N304 | 0.31897 (13) | 0.1789 (2) | 0.74966 (18) | 0.0841 (14) | |
C334 | 0.44955 (15) | 0.8708 (3) | 0.50434 (19) | 0.0710 (13) | |
N302 | 0.26730 (13) | 0.1884 (3) | 0.68556 (18) | 0.0873 (14) | |
C326 | 0.45422 (17) | 0.7868 (3) | 0.5323 (2) | 0.0767 (15) | |
C325 | 0.48673 (16) | 0.6612 (3) | 0.5535 (2) | 0.0799 (16) | |
N306 | 0.3147 (2) | 0.5043 (3) | 0.7215 (3) | 0.1128 (19) | |
N301 | 0.17266 (15) | −0.0305 (3) | 0.5978 (2) | 0.115 (2) | |
C321 | 0.41069 (19) | 0.6874 (4) | 0.6184 (2) | 0.0881 (17) | |
C327 | 0.51925 (17) | 0.5992 (4) | 0.5506 (2) | 0.0860 (17) | |
C335 | 0.47351 (16) | 0.8903 (3) | 0.4753 (2) | 0.0806 (16) | |
H335 | 0.494956 | 0.852107 | 0.472718 | 0.097* | |
C330 | 0.56810 (19) | 0.5360 (4) | 0.5109 (3) | 0.103 (2) | |
H330 | 0.578847 | 0.532108 | 0.484175 | 0.123* | |
C311 | 0.35005 (19) | −0.0905 (3) | 0.8315 (2) | 0.0945 (19) | |
H311 | 0.344947 | −0.151599 | 0.835828 | 0.113* | |
C336 | 0.46667 (15) | 0.9672 (3) | 0.4487 (2) | 0.0785 (14) | |
H336 | 0.483400 | 0.980299 | 0.427874 | 0.094* | |
C307 | 0.31030 (14) | 0.0929 (3) | 0.7519 (2) | 0.0791 (15) | |
C309 | 0.33327 (14) | 0.0419 (3) | 0.7904 (2) | 0.0771 (15) | |
C303 | 0.23114 (15) | 0.0568 (3) | 0.6583 (2) | 0.0882 (18) | |
C324 | 0.43631 (17) | 0.7030 (4) | 0.5860 (2) | 0.0856 (17) | |
C310 | 0.32688 (16) | −0.0473 (3) | 0.7967 (2) | 0.0910 (19) | |
H310 | 0.306608 | −0.078125 | 0.776874 | 0.109* | |
C331 | 0.53587 (18) | 0.5939 (4) | 0.5132 (3) | 0.094 (2) | |
H331 | 0.525651 | 0.629890 | 0.487850 | 0.113* | |
C308 | 0.29562 (16) | 0.2237 (3) | 0.7161 (2) | 0.0841 (16) | |
N307 | 0.3608 (2) | 0.6567 (4) | 0.6796 (2) | 0.1136 (19) | |
C306 | 0.26137 (14) | 0.1013 (3) | 0.6911 (2) | 0.0781 (15) | |
C332 | 0.4154 (2) | 1.0052 (4) | 0.4826 (3) | 0.0988 (19) | |
H332 | 0.395650 | 1.046871 | 0.486509 | 0.119* | |
C333 | 0.4199 (2) | 0.9293 (5) | 0.5094 (3) | 0.104 (2) | |
H333 | 0.403135 | 0.918262 | 0.530480 | 0.125* | |
C302 | 0.22385 (19) | −0.0324 (3) | 0.6618 (3) | 0.111 (3) | |
H302 | 0.239285 | −0.066268 | 0.685261 | 0.134* | |
C320 | 0.4194 (3) | 0.6258 (6) | 0.6526 (3) | 0.128 (3) | |
H320 | 0.443399 | 0.593320 | 0.656269 | 0.153* | |
C301 | 0.1945 (2) | −0.0727 (4) | 0.6316 (3) | 0.135 (4) | |
H301 | 0.189642 | −0.134095 | 0.635352 | 0.162* | |
C316 | 0.30184 (18) | 0.3215 (3) | 0.7166 (2) | 0.0910 (18) | |
C304 | 0.20858 (18) | 0.1020 (4) | 0.6223 (2) | 0.101 (2) | |
H304 | 0.212975 | 0.163225 | 0.617382 | 0.121* | |
C305 | 0.1794 (2) | 0.0550 (4) | 0.5937 (3) | 0.112 (3) | |
H305 | 0.163314 | 0.086394 | 0.569790 | 0.135* | |
C314 | 0.2864 (3) | 0.4691 (5) | 0.6917 (4) | 0.134 (3) | |
H314 | 0.270503 | 0.507783 | 0.670887 | 0.161* | |
C322 | 0.3752 (3) | 0.7325 (5) | 0.6155 (3) | 0.123 (3) | |
H322 | 0.367260 | 0.774744 | 0.592187 | 0.148* | |
C329 | 0.5685 (3) | 0.4958 (7) | 0.5834 (4) | 0.149 (4) | |
H329 | 0.581497 | 0.464249 | 0.609211 | 0.178* | |
C313 | 0.3615 (2) | 0.0828 (4) | 0.8213 (3) | 0.129 (3) | |
H313 | 0.366038 | 0.144596 | 0.818720 | 0.155* | |
C315 | 0.2778 (2) | 0.3776 (4) | 0.6884 (3) | 0.127 (3) | |
H315 | 0.255961 | 0.355725 | 0.667260 | 0.152* | |
C317 | 0.3319 (3) | 0.3590 (4) | 0.7481 (3) | 0.131 (3) | |
H317 | 0.348598 | 0.323171 | 0.769558 | 0.157* | |
C312 | 0.3833 (2) | 0.0357 (4) | 0.8561 (3) | 0.120 (3) | |
H312 | 0.401728 | 0.066463 | 0.878184 | 0.144* | |
C318 | 0.3368 (3) | 0.4503 (5) | 0.7474 (4) | 0.156 (4) | |
H318 | 0.358432 | 0.474694 | 0.767972 | 0.187* | |
C328 | 0.5353 (3) | 0.5475 (6) | 0.5884 (3) | 0.137 (3) | |
H328 | 0.524709 | 0.547276 | 0.615294 | 0.164* | |
C319 | 0.3934 (3) | 0.6110 (6) | 0.6815 (4) | 0.139 (3) | |
H319 | 0.399433 | 0.565877 | 0.703715 | 0.167* | |
C323 | 0.3518 (3) | 0.7163 (5) | 0.6460 (4) | 0.127 (3) | |
H323 | 0.327813 | 0.748650 | 0.643532 | 0.152* | |
I401 | 0.1194 (2) | −0.2490 (6) | 0.6046 (3) | 0.100 (3) | 0.06 |
Zn41 | 0.1267 (7) | −0.1053 (11) | 0.5583 (5) | 0.064 (5) | 0.06 |
I402 | 0.1445 (5) | −0.0824 (11) | 0.4815 (6) | 0.133 (8) | 0.06 |
I403 | 0.25457 (11) | 0.71928 (15) | 0.68475 (18) | 0.1985 (19) | 0.479 (3) |
Zn42 | 0.31784 (18) | 0.6413 (3) | 0.7184 (2) | 0.143 (2) | 0.479 (3) |
I404 | 0.35696 (15) | 0.67325 (19) | 0.79753 (13) | 0.2052 (19) | 0.479 (3) |
I406 | 0.47717 (9) | 1.1499 (2) | 0.36734 (12) | 0.1447 (13) | 0.5119 |
Zn43 | 0.41947 (16) | 1.1195 (4) | 0.4047 (2) | 0.102 (2) | 0.5119 |
I405 | 0.38551 (10) | 1.23866 (19) | 0.44224 (13) | 0.1021 (9) | 0.5119 |
I501 | 0.0959 (3) | −0.2270 (6) | 0.6002 (3) | 0.080* | 0.05 |
I502 | 0.1492 (4) | −0.1099 (12) | 0.4899 (5) | 0.080* | 0.05 |
Zn51 | 0.1293 (8) | −0.111 (2) | 0.5683 (11) | 0.080* | 0.05 |
I503 | 0.2374 (4) | 0.6930 (11) | 0.6473 (5) | 0.080* | 0.0305 (9) |
I504 | 0.3219 (4) | 0.7049 (9) | 0.7734 (5) | 0.080* | 0.0305 (9) |
Zn52 | 0.2982 (9) | 0.641 (2) | 0.6915 (11) | 0.080* | 0.0305 (9) |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
I305 | 0.146 (2) | 0.0675 (12) | 0.0961 (11) | 0.0353 (12) | −0.0004 (12) | 0.0049 (8) |
I306 | 0.0752 (7) | 0.0800 (9) | 0.0777 (8) | −0.0114 (6) | −0.0019 (6) | −0.0081 (6) |
I304 | 0.1582 (11) | 0.0613 (6) | 0.1042 (8) | −0.0133 (6) | −0.0089 (8) | −0.0054 (5) |
I301 | 0.1686 (8) | 0.0568 (3) | 0.3212 (16) | 0.0027 (4) | −0.1566 (10) | −0.0169 (6) |
I303 | 0.1232 (10) | 0.0533 (6) | 0.1589 (12) | 0.0141 (5) | 0.0247 (8) | 0.0199 (6) |
Zn33 | 0.0606 (15) | 0.0455 (15) | 0.073 (2) | 0.0012 (10) | −0.0132 (13) | −0.0012 (12) |
I302 | 0.1223 (11) | 0.292 (3) | 0.1941 (13) | 0.0646 (12) | −0.0498 (8) | −0.1444 (15) |
Zn31 | 0.1011 (11) | 0.0783 (12) | 0.184 (2) | 0.0300 (8) | −0.0769 (13) | −0.0444 (12) |
Zn32 | 0.1034 (15) | 0.0437 (10) | 0.1113 (16) | −0.0057 (9) | −0.0026 (12) | 0.0050 (9) |
N310 | 0.082 (3) | 0.061 (2) | 0.080 (3) | 0.011 (2) | −0.028 (2) | 0.003 (2) |
N303 | 0.071 (2) | 0.0374 (16) | 0.109 (3) | 0.0041 (15) | −0.025 (2) | −0.0032 (18) |
N312 | 0.092 (3) | 0.063 (2) | 0.081 (3) | 0.011 (2) | −0.014 (3) | 0.004 (2) |
N305 | 0.080 (2) | 0.0416 (18) | 0.102 (3) | 0.0006 (17) | −0.028 (2) | −0.0043 (19) |
N309 | 0.083 (3) | 0.059 (2) | 0.101 (4) | −0.005 (2) | −0.029 (3) | 0.009 (2) |
N308 | 0.081 (3) | 0.063 (2) | 0.089 (3) | 0.007 (2) | −0.023 (3) | 0.003 (2) |
N311 | 0.088 (3) | 0.075 (3) | 0.146 (6) | 0.018 (3) | −0.047 (4) | −0.015 (4) |
N304 | 0.079 (2) | 0.0396 (18) | 0.116 (4) | 0.0030 (17) | −0.027 (2) | −0.001 (2) |
C334 | 0.071 (3) | 0.054 (2) | 0.077 (3) | 0.010 (2) | −0.012 (3) | 0.006 (2) |
N302 | 0.084 (3) | 0.0416 (19) | 0.119 (4) | 0.0083 (18) | −0.025 (3) | 0.001 (2) |
C326 | 0.075 (3) | 0.062 (3) | 0.077 (3) | 0.000 (2) | −0.026 (3) | 0.001 (2) |
C325 | 0.071 (3) | 0.060 (3) | 0.092 (4) | −0.002 (2) | −0.026 (3) | 0.000 (3) |
N306 | 0.133 (5) | 0.044 (2) | 0.158 (6) | −0.007 (3) | 0.019 (4) | −0.003 (3) |
N301 | 0.092 (3) | 0.060 (3) | 0.162 (5) | 0.020 (2) | −0.061 (3) | −0.023 (3) |
C321 | 0.092 (4) | 0.060 (3) | 0.102 (4) | −0.007 (3) | −0.007 (3) | 0.001 (3) |
C327 | 0.079 (3) | 0.059 (3) | 0.102 (4) | 0.001 (2) | −0.029 (3) | 0.000 (3) |
C335 | 0.075 (3) | 0.061 (3) | 0.089 (4) | 0.006 (2) | −0.030 (3) | 0.000 (3) |
C330 | 0.096 (4) | 0.062 (3) | 0.129 (5) | 0.005 (3) | −0.036 (4) | −0.002 (3) |
C311 | 0.109 (4) | 0.047 (2) | 0.106 (4) | −0.005 (2) | −0.034 (3) | −0.002 (3) |
C336 | 0.070 (3) | 0.066 (3) | 0.086 (3) | 0.006 (2) | −0.019 (3) | 0.004 (2) |
C307 | 0.067 (3) | 0.043 (2) | 0.112 (4) | 0.0012 (19) | −0.021 (3) | 0.000 (2) |
C309 | 0.064 (2) | 0.043 (2) | 0.109 (4) | 0.0038 (18) | −0.023 (3) | 0.001 (2) |
C303 | 0.072 (3) | 0.050 (2) | 0.123 (5) | 0.014 (2) | −0.030 (3) | −0.009 (3) |
C324 | 0.086 (3) | 0.063 (3) | 0.091 (4) | 0.000 (3) | −0.025 (3) | 0.000 (3) |
C310 | 0.084 (3) | 0.050 (2) | 0.117 (4) | −0.007 (2) | −0.040 (3) | −0.002 (3) |
C331 | 0.082 (3) | 0.065 (3) | 0.118 (5) | 0.015 (3) | −0.025 (4) | 0.001 (3) |
C308 | 0.076 (3) | 0.045 (2) | 0.119 (5) | 0.004 (2) | −0.013 (3) | 0.000 (3) |
N307 | 0.151 (5) | 0.062 (3) | 0.129 (5) | −0.007 (3) | 0.028 (4) | 0.001 (3) |
C306 | 0.070 (3) | 0.046 (2) | 0.105 (4) | 0.0073 (19) | −0.019 (3) | −0.005 (2) |
C332 | 0.112 (5) | 0.078 (4) | 0.103 (5) | 0.037 (3) | 0.013 (4) | 0.020 (3) |
C333 | 0.114 (5) | 0.088 (4) | 0.108 (5) | 0.037 (4) | 0.015 (4) | 0.021 (4) |
C302 | 0.100 (4) | 0.048 (3) | 0.154 (6) | 0.010 (3) | −0.058 (4) | −0.002 (3) |
C320 | 0.125 (6) | 0.112 (6) | 0.145 (7) | 0.018 (5) | 0.022 (6) | 0.033 (5) |
C301 | 0.109 (4) | 0.054 (3) | 0.200 (8) | 0.012 (3) | −0.081 (5) | −0.024 (4) |
C316 | 0.096 (4) | 0.042 (2) | 0.123 (5) | −0.004 (2) | −0.010 (3) | 0.003 (3) |
C304 | 0.097 (4) | 0.058 (3) | 0.123 (5) | 0.011 (3) | −0.042 (4) | −0.011 (3) |
C305 | 0.110 (4) | 0.063 (3) | 0.131 (5) | 0.025 (3) | −0.059 (4) | −0.016 (3) |
C314 | 0.122 (6) | 0.060 (4) | 0.204 (9) | 0.020 (4) | −0.009 (6) | 0.028 (5) |
C322 | 0.162 (8) | 0.074 (4) | 0.132 (7) | 0.012 (4) | 0.024 (6) | 0.019 (4) |
C329 | 0.134 (7) | 0.119 (7) | 0.162 (9) | 0.056 (6) | −0.049 (7) | 0.030 (6) |
C313 | 0.142 (6) | 0.052 (3) | 0.151 (6) | −0.009 (3) | −0.084 (5) | 0.003 (3) |
C315 | 0.117 (5) | 0.049 (3) | 0.187 (8) | 0.004 (3) | −0.039 (5) | 0.021 (4) |
C317 | 0.148 (6) | 0.058 (3) | 0.155 (7) | −0.023 (4) | −0.054 (5) | 0.015 (4) |
C312 | 0.118 (5) | 0.053 (3) | 0.150 (6) | −0.010 (3) | −0.073 (5) | 0.005 (3) |
C318 | 0.183 (8) | 0.052 (3) | 0.198 (10) | −0.019 (4) | −0.053 (7) | −0.001 (5) |
C328 | 0.141 (6) | 0.129 (6) | 0.126 (6) | 0.064 (5) | −0.012 (5) | 0.036 (5) |
C319 | 0.162 (8) | 0.093 (5) | 0.168 (9) | 0.014 (5) | 0.044 (7) | 0.039 (6) |
C323 | 0.135 (6) | 0.081 (4) | 0.168 (8) | 0.022 (4) | 0.033 (6) | 0.014 (5) |
I401 | 0.056 (3) | 0.081 (5) | 0.138 (7) | 0.011 (3) | −0.045 (4) | 0.007 (4) |
Zn41 | 0.093 (11) | 0.028 (6) | 0.048 (8) | −0.004 (5) | −0.043 (7) | −0.006 (6) |
I402 | 0.112 (10) | 0.080 (6) | 0.167 (15) | 0.013 (6) | −0.073 (9) | −0.034 (7) |
I403 | 0.205 (3) | 0.0649 (11) | 0.363 (6) | 0.0509 (14) | 0.151 (3) | 0.075 (2) |
Zn42 | 0.196 (6) | 0.0379 (11) | 0.213 (6) | −0.010 (3) | 0.086 (4) | 0.000 (3) |
I404 | 0.341 (5) | 0.0971 (16) | 0.205 (3) | −0.104 (2) | 0.124 (3) | −0.0651 (17) |
I406 | 0.1524 (19) | 0.1274 (18) | 0.1296 (18) | −0.0655 (13) | −0.0373 (12) | 0.0167 (12) |
Zn43 | 0.127 (3) | 0.0520 (18) | 0.101 (3) | −0.0104 (15) | −0.047 (2) | 0.0058 (16) |
I405 | 0.0898 (7) | 0.0481 (7) | 0.156 (2) | −0.0028 (5) | −0.0087 (9) | −0.0063 (8) |
Geometric parameters (Å, º) top I305—Zn33 | 2.567 (5) | C311—H311 | 0.9500 |
I306—Zn33 | 2.539 (4) | C311—C310 | 1.361 (8) |
I304—Zn32 | 2.531 (4) | C336—H336 | 0.9500 |
I301—Zn31 | 2.560 (3) | C307—C309 | 1.489 (7) |
I303—Zn32 | 2.538 (5) | C309—C310 | 1.380 (7) |
Zn33—N312 | 2.098 (6) | C309—C313 | 1.360 (7) |
Zn33—N305i | 2.127 (7) | C303—C306 | 1.458 (7) |
I302—Zn31 | 2.515 (4) | C303—C302 | 1.374 (8) |
Zn31—N311ii | 2.068 (7) | C303—C304 | 1.389 (8) |
Zn31—N301 | 2.076 (5) | C310—H310 | 0.9500 |
Zn32—N306 | 2.102 (7) | C331—H331 | 0.9500 |
Zn32—N307 | 2.085 (9) | C308—C316 | 1.489 (7) |
N310—C326 | 1.316 (8) | N307—C319 | 1.309 (11) |
N310—C325 | 1.341 (7) | N307—C323 | 1.345 (11) |
N303—C307 | 1.340 (6) | N307—Zn42 | 2.063 (9) |
N303—C306 | 1.331 (7) | N307—Zn52 | 2.26 (3) |
N312—C336 | 1.334 (7) | C332—H332 | 0.9500 |
N312—C332 | 1.306 (9) | C332—C333 | 1.392 (9) |
N312—Zn43 | 2.061 (7) | C333—H333 | 0.9500 |
N305—C311 | 1.332 (6) | C302—H302 | 0.9500 |
N305—C312 | 1.335 (7) | C302—C301 | 1.369 (8) |
N305—Zn43iii | 2.013 (7) | C320—H320 | 0.9500 |
N309—C325 | 1.331 (8) | C320—C319 | 1.379 (13) |
N309—C324 | 1.331 (8) | C301—H301 | 0.9500 |
N308—C326 | 1.340 (8) | C316—C315 | 1.363 (9) |
N308—C324 | 1.325 (7) | C316—C317 | 1.386 (9) |
N311—C330 | 1.333 (10) | C304—H304 | 0.9500 |
N311—C329 | 1.287 (13) | C304—C305 | 1.388 (8) |
N311—Zn41iv | 2.04 (3) | C305—H305 | 0.9500 |
N311—Zn51iv | 2.18 (3) | C314—H314 | 0.9500 |
N304—C307 | 1.333 (6) | C314—C315 | 1.408 (10) |
N304—C308 | 1.349 (7) | C322—H322 | 0.9500 |
C334—C326 | 1.514 (7) | C322—C323 | 1.351 (13) |
C334—C335 | 1.344 (8) | C329—H329 | 0.9500 |
C334—C333 | 1.378 (8) | C329—C328 | 1.415 (14) |
N302—C308 | 1.321 (7) | C313—H313 | 0.9500 |
N302—C306 | 1.344 (6) | C313—C312 | 1.368 (8) |
C325—C327 | 1.474 (9) | C315—H315 | 0.9500 |
N306—C314 | 1.309 (11) | C317—H317 | 0.9500 |
N306—C318 | 1.276 (10) | C317—C318 | 1.385 (9) |
N306—Zn42 | 2.068 (7) | C312—H312 | 0.9500 |
N306—Zn52 | 2.28 (4) | C318—H318 | 0.9500 |
N301—C301 | 1.311 (9) | C328—H328 | 0.9500 |
N301—C305 | 1.318 (8) | C319—H319 | 0.9500 |
N301—Zn41 | 2.119 (15) | C323—H323 | 0.9500 |
N301—Zn51 | 2.00 (3) | I401—Zn41 | 2.612 (14) |
C321—C324 | 1.453 (10) | Zn41—I402 | 2.530 (17) |
C321—C320 | 1.376 (11) | I403—Zn42 | 2.515 (6) |
C321—C322 | 1.388 (11) | Zn42—I404 | 2.558 (7) |
C327—C331 | 1.358 (10) | I406—Zn43 | 2.504 (6) |
C327—C328 | 1.406 (9) | Zn43—I405 | 2.523 (6) |
C335—H335 | 0.9500 | I501—Zn51 | 2.39 (3) |
C335—C336 | 1.402 (8) | I502—Zn51 | 2.58 (3) |
C330—H330 | 0.9500 | I503—Zn52 | 2.39 (3) |
C330—C331 | 1.423 (9) | I504—Zn52 | 2.63 (3) |
| | | |
I306—Zn33—I305 | 132.3 (2) | C330—C331—H331 | 119.0 |
N312—Zn33—I305 | 106.7 (3) | N304—C308—C316 | 115.0 (5) |
N312—Zn33—I306 | 108.4 (2) | N302—C308—N304 | 125.5 (4) |
N312—Zn33—N305i | 95.7 (3) | N302—C308—C316 | 119.4 (5) |
N305i—Zn33—I305 | 106.5 (2) | C319—N307—Zn32 | 116.6 (6) |
N305i—Zn33—I306 | 101.1 (2) | C319—N307—C323 | 117.2 (8) |
I302—Zn31—I301 | 126.96 (12) | C319—N307—Zn42 | 128.0 (6) |
N311ii—Zn31—I301 | 104.9 (3) | C319—N307—Zn52 | 140.7 (11) |
N311ii—Zn31—I302 | 108.7 (3) | C323—N307—Zn32 | 125.9 (6) |
N311ii—Zn31—N301 | 100.8 (2) | C323—N307—Zn42 | 114.5 (6) |
N301—Zn31—I301 | 104.5 (2) | C323—N307—Zn52 | 95.6 (10) |
N301—Zn31—I302 | 107.9 (3) | N303—C306—N302 | 125.5 (4) |
I304—Zn32—I303 | 121.9 (2) | N303—C306—C303 | 116.5 (4) |
N306—Zn32—I304 | 109.9 (3) | N302—C306—C303 | 118.0 (5) |
N306—Zn32—I303 | 109.0 (3) | N312—C332—H332 | 118.3 |
N307—Zn32—I304 | 112.0 (3) | N312—C332—C333 | 123.5 (6) |
N307—Zn32—I303 | 102.6 (3) | C333—C332—H332 | 118.3 |
N307—Zn32—N306 | 99.0 (3) | C334—C333—C332 | 117.6 (7) |
C326—N310—C325 | 114.0 (6) | C334—C333—H333 | 121.2 |
C306—N303—C307 | 114.7 (4) | C332—C333—H333 | 121.2 |
C336—N312—Zn33 | 122.5 (5) | C303—C302—H302 | 119.8 |
C336—N312—Zn43 | 120.9 (5) | C301—C302—C303 | 120.3 (6) |
C332—N312—Zn33 | 118.5 (4) | C301—C302—H302 | 119.8 |
C332—N312—C336 | 118.6 (5) | C321—C320—H320 | 119.8 |
C332—N312—Zn43 | 119.6 (4) | C321—C320—C319 | 120.4 (8) |
C311—N305—Zn33iii | 121.7 (3) | C319—C320—H320 | 119.8 |
C311—N305—C312 | 116.7 (4) | N301—C301—C302 | 123.1 (6) |
C311—N305—Zn43iii | 123.6 (4) | N301—C301—H301 | 118.5 |
C312—N305—Zn33iii | 121.5 (3) | C302—C301—H301 | 118.5 |
C312—N305—Zn43iii | 119.5 (4) | C315—C316—C308 | 122.6 (5) |
C324—N309—C325 | 114.5 (5) | C315—C316—C317 | 117.5 (5) |
C324—N308—C326 | 113.4 (5) | C317—C316—C308 | 119.8 (5) |
Zn31iv—N311—Zn51iv | 19.6 (8) | C303—C304—H304 | 121.1 |
C330—N311—Zn31iv | 119.9 (7) | C305—C304—C303 | 117.9 (6) |
C330—N311—Zn41iv | 132.0 (9) | C305—C304—H304 | 121.1 |
C330—N311—Zn51iv | 139.2 (11) | N301—C305—C304 | 124.1 (5) |
C329—N311—Zn31iv | 120.2 (5) | N301—C305—H305 | 118.0 |
C329—N311—C330 | 119.6 (7) | C304—C305—H305 | 118.0 |
C329—N311—Zn41iv | 108.4 (7) | N306—C314—H314 | 117.8 |
C329—N311—Zn51iv | 101.2 (10) | N306—C314—C315 | 124.3 (7) |
Zn41iv—N311—Zn51iv | 7.4 (10) | C315—C314—H314 | 117.8 |
C307—N304—C308 | 114.6 (4) | C321—C322—H322 | 120.0 |
C335—C334—C326 | 122.1 (5) | C323—C322—C321 | 119.9 (8) |
C335—C334—C333 | 119.4 (5) | C323—C322—H322 | 120.0 |
C333—C334—C326 | 118.4 (6) | N311—C329—H329 | 116.9 |
C308—N302—C306 | 114.5 (4) | N311—C329—C328 | 126.3 (8) |
N310—C326—N308 | 126.6 (5) | C328—C329—H329 | 116.9 |
N310—C326—C334 | 116.7 (6) | C309—C313—H313 | 119.7 |
N308—C326—C334 | 116.7 (5) | C309—C313—C312 | 120.6 (5) |
N310—C325—C327 | 117.7 (7) | C312—C313—H313 | 119.7 |
N309—C325—N310 | 125.2 (5) | C316—C315—C314 | 118.0 (7) |
N309—C325—C327 | 117.1 (5) | C316—C315—H315 | 121.0 |
C314—N306—Zn32 | 129.3 (5) | C314—C315—H315 | 121.0 |
C314—N306—Zn42 | 114.3 (5) | C316—C317—H317 | 120.9 |
C314—N306—Zn52 | 89.8 (9) | C318—C317—C316 | 118.1 (7) |
C318—N306—Zn32 | 114.3 (5) | C318—C317—H317 | 120.9 |
C318—N306—C314 | 116.3 (6) | N305—C312—C313 | 122.1 (5) |
C318—N306—Zn42 | 129.3 (6) | N305—C312—H312 | 119.0 |
C318—N306—Zn52 | 153.6 (10) | C313—C312—H312 | 119.0 |
C301—N301—Zn31 | 124.7 (4) | N306—C318—C317 | 125.6 (8) |
C301—N301—C305 | 117.4 (5) | N306—C318—H318 | 117.2 |
C301—N301—Zn41 | 116.0 (6) | C317—C318—H318 | 117.2 |
C301—N301—Zn51 | 108.9 (10) | C327—C328—C329 | 114.9 (10) |
C305—N301—Zn31 | 117.7 (4) | C327—C328—H328 | 122.6 |
C305—N301—Zn41 | 126.4 (6) | C329—C328—H328 | 122.6 |
C305—N301—Zn51 | 132.9 (10) | N307—C319—C320 | 122.7 (8) |
C320—C321—C324 | 122.6 (7) | N307—C319—H319 | 118.7 |
C320—C321—C322 | 116.2 (8) | C320—C319—H319 | 118.7 |
C322—C321—C324 | 121.2 (6) | N307—C323—C322 | 123.4 (8) |
C331—C327—C325 | 122.0 (6) | N307—C323—H323 | 118.3 |
C331—C327—C328 | 118.5 (6) | C322—C323—H323 | 118.3 |
C328—C327—C325 | 119.4 (8) | N311ii—Zn41—N301 | 100.4 (8) |
C334—C335—H335 | 120.2 | N311ii—Zn41—I401 | 121.0 (11) |
C334—C335—C336 | 119.6 (5) | N311ii—Zn41—I402 | 93.1 (8) |
C336—C335—H335 | 120.2 | N301—Zn41—I401 | 106.0 (7) |
N311—C330—H330 | 120.8 | N301—Zn41—I402 | 99.1 (8) |
N311—C330—C331 | 118.5 (8) | I402—Zn41—I401 | 131.8 (10) |
C331—C330—H330 | 120.8 | N306—Zn42—I403 | 115.8 (3) |
N305—C311—H311 | 118.1 | N306—Zn42—I404 | 99.7 (3) |
N305—C311—C310 | 123.7 (5) | N307—Zn42—N306 | 100.8 (3) |
C310—C311—H311 | 118.2 | N307—Zn42—I403 | 112.2 (3) |
N312—C336—C335 | 121.0 (6) | N307—Zn42—I404 | 101.5 (3) |
N312—C336—H336 | 119.5 | I403—Zn42—I404 | 123.6 (3) |
C335—C336—H336 | 119.5 | N312—Zn43—I406 | 106.8 (3) |
N303—C307—C309 | 118.1 (4) | N312—Zn43—I405 | 107.1 (3) |
N304—C307—N303 | 125.0 (4) | N305i—Zn43—N312 | 100.5 (3) |
N304—C307—C309 | 116.7 (4) | N305i—Zn43—I406 | 107.0 (3) |
C310—C309—C307 | 122.2 (4) | N305i—Zn43—I405 | 110.1 (3) |
C313—C309—C307 | 120.5 (4) | I406—Zn43—I405 | 123.1 (3) |
C313—C309—C310 | 117.3 (5) | N311ii—Zn51—I501 | 103.5 (12) |
C302—C303—C306 | 120.9 (5) | N311ii—Zn51—I502 | 92.0 (12) |
C302—C303—C304 | 117.1 (5) | N301—Zn51—N311ii | 99.5 (15) |
C304—C303—C306 | 121.9 (5) | N301—Zn51—I501 | 129.8 (15) |
N309—C324—C321 | 117.4 (5) | N301—Zn51—I502 | 95.7 (12) |
N308—C324—N309 | 126.1 (7) | I501—Zn51—I502 | 127.0 (15) |
N308—C324—C321 | 116.5 (6) | N306—Zn52—I503 | 130.0 (16) |
C311—C310—C309 | 119.1 (5) | N306—Zn52—I504 | 86.9 (11) |
C311—C310—H310 | 120.5 | N307—Zn52—N306 | 89.0 (12) |
C309—C310—H310 | 120.5 | N307—Zn52—I503 | 129.7 (16) |
C327—C331—C330 | 122.0 (6) | N307—Zn52—I504 | 88.5 (11) |
C327—C331—H331 | 119.0 | I503—Zn52—I504 | 119.2 (15) |
| | | |
Zn33—N312—C336—C335 | −170.7 (4) | C324—C321—C322—C323 | 179.7 (7) |
Zn33—N312—C332—C333 | 169.4 (6) | C310—C309—C313—C312 | 2.2 (13) |
Zn33iii—N305—C311—C310 | −170.0 (6) | C331—C327—C328—C329 | 1.4 (12) |
Zn33iii—N305—C312—C313 | 169.0 (8) | C308—N304—C307—N303 | −0.9 (10) |
Zn31iv—N311—C330—C331 | −175.7 (4) | C308—N304—C307—C309 | −175.6 (6) |
Zn31iv—N311—C329—C328 | 179.5 (9) | C308—N302—C306—N303 | 1.3 (9) |
Zn31—N301—C301—C302 | 172.7 (7) | C308—N302—C306—C303 | −178.8 (6) |
Zn31—N301—C305—C304 | −172.8 (7) | C308—C316—C315—C314 | −180.0 (8) |
Zn32—N306—C314—C315 | −177.8 (8) | C308—C316—C317—C318 | 179.8 (10) |
Zn32—N306—C318—C317 | 177.5 (11) | C306—N303—C307—N304 | 4.7 (9) |
Zn32—N307—C319—C320 | −170.4 (9) | C306—N303—C307—C309 | 179.3 (5) |
Zn32—N307—C323—C322 | 171.9 (7) | C306—N302—C308—N304 | 3.1 (10) |
N310—C325—C327—C331 | −20.8 (7) | C306—N302—C308—C316 | −173.1 (6) |
N310—C325—C327—C328 | 155.3 (7) | C306—C303—C302—C301 | 177.7 (8) |
N303—C307—C309—C310 | 4.5 (9) | C306—C303—C304—C305 | −177.5 (7) |
N303—C307—C309—C313 | −174.9 (7) | C332—N312—C336—C335 | 3.1 (8) |
N312—C332—C333—C334 | 1.9 (11) | C333—C334—C326—N310 | 177.8 (5) |
N305—C311—C310—C309 | −1.3 (12) | C333—C334—C326—N308 | −2.1 (7) |
N309—C325—C327—C331 | 159.9 (5) | C333—C334—C335—C336 | −3.5 (8) |
N309—C325—C327—C328 | −24.0 (8) | C302—C303—C306—N303 | −0.8 (10) |
N311—C330—C331—C327 | −1.7 (9) | C302—C303—C306—N302 | 179.4 (7) |
N311—C329—C328—C327 | −5.4 (17) | C302—C303—C304—C305 | 2.6 (11) |
N304—C307—C309—C310 | 179.5 (6) | C320—C321—C324—N309 | 13.6 (9) |
N304—C307—C309—C313 | 0.2 (10) | C320—C321—C324—N308 | −165.2 (7) |
N304—C308—C316—C315 | −172.3 (8) | C320—C321—C322—C323 | 1.5 (12) |
N304—C308—C316—C317 | 4.4 (11) | C301—N301—C305—C304 | 1.5 (14) |
C334—C335—C336—N312 | 1.0 (8) | C316—C317—C318—N306 | 4 (2) |
N302—C308—C316—C315 | 4.3 (12) | C304—C303—C306—N303 | 179.3 (7) |
N302—C308—C316—C317 | −179.0 (8) | C304—C303—C306—N302 | −0.6 (10) |
C326—N310—C325—N309 | 3.9 (7) | C304—C303—C302—C301 | −2.3 (13) |
C326—N310—C325—C327 | −175.3 (4) | C305—N301—C301—C302 | −1.1 (14) |
C326—N308—C324—N309 | 1.4 (8) | C314—N306—C318—C317 | −3.6 (18) |
C326—N308—C324—C321 | −179.9 (4) | C322—C321—C324—N309 | −164.4 (6) |
C326—C334—C335—C336 | 177.1 (4) | C322—C321—C324—N308 | 16.8 (8) |
C326—C334—C333—C332 | −178.5 (6) | C322—C321—C320—C319 | 0.5 (13) |
C325—N310—C326—N308 | −4.8 (7) | C329—N311—C330—C331 | −1.9 (11) |
C325—N310—C326—C334 | 175.3 (4) | C313—C309—C310—C311 | −3.2 (11) |
C325—N309—C324—N308 | −2.2 (8) | C315—C316—C317—C318 | −3.3 (15) |
C325—N309—C324—C321 | 179.2 (5) | C317—C316—C315—C314 | 3.2 (14) |
C325—C327—C331—C330 | 177.9 (5) | C312—N305—C311—C310 | 6.8 (11) |
C325—C327—C328—C329 | −174.9 (8) | C318—N306—C314—C315 | 3.5 (16) |
N306—C314—C315—C316 | −3.5 (16) | C328—C327—C331—C330 | 1.8 (10) |
C321—C320—C319—N307 | −3.5 (16) | C319—N307—C323—C322 | −2.0 (14) |
C321—C322—C323—N307 | −0.9 (14) | C323—N307—C319—C320 | 4.1 (15) |
C335—C334—C326—N310 | −2.9 (7) | Zn41iv—N311—C330—C331 | 177.6 (7) |
C335—C334—C326—N308 | 177.2 (5) | Zn41iv—N311—C329—C328 | −173.9 (10) |
C335—C334—C333—C332 | 2.2 (10) | Zn41—N301—C301—C302 | −176.2 (11) |
C330—N311—C329—C328 | 5.7 (16) | Zn41—N301—C305—C304 | 176.0 (11) |
C311—N305—C312—C313 | −7.8 (13) | Zn42—N306—C314—C315 | −177.9 (9) |
C336—N312—C332—C333 | −4.5 (10) | Zn42—N306—C318—C317 | 178.0 (10) |
C307—N303—C306—N302 | −4.9 (9) | Zn42—N307—C319—C320 | 177.8 (8) |
C307—N303—C306—C303 | 175.2 (6) | Zn42—N307—C323—C322 | −176.5 (8) |
C307—N304—C308—N302 | −3.3 (10) | Zn43—N312—C336—C335 | −166.8 (4) |
C307—N304—C308—C316 | 173.0 (6) | Zn43—N312—C332—C333 | 165.5 (6) |
C307—C309—C310—C311 | 177.4 (7) | Zn43iii—N305—C311—C310 | −169.1 (6) |
C307—C309—C313—C312 | −178.4 (8) | Zn43iii—N305—C312—C313 | 168.3 (8) |
C309—C313—C312—N305 | 3.5 (16) | Zn51iv—N311—C330—C331 | 179.7 (14) |
C303—C302—C301—N301 | 1.6 (15) | Zn51iv—N311—C329—C328 | −175.4 (13) |
C303—C304—C305—N301 | −2.3 (13) | Zn51—N301—C301—C302 | −172.3 (13) |
C324—N309—C325—N310 | −0.7 (7) | Zn51—N301—C305—C304 | 170.1 (14) |
C324—N309—C325—C327 | 178.5 (4) | Zn52—N306—C314—C315 | 179.1 (13) |
C324—N308—C326—N310 | 2.4 (7) | Zn52—N306—C318—C317 | −174 (2) |
C324—N308—C326—C334 | −177.7 (4) | Zn52—N307—C319—C320 | 147.3 (15) |
C324—C321—C320—C319 | −177.6 (8) | Zn52—N307—C323—C322 | −159.6 (12) |
Symmetry codes: (i) x, −y+1, z−1/2; (ii) x−1/2, y−1/2, z; (iii) x, −y+1, z+1/2; (iv) x+1/2, y+1/2, z. |
(2',6'-dimethoxy-[1,1'-biphenyl]-2-yl)methanol (absorbed in crystalline sponge) (4_1_96a)
top Crystal data top C108H72I18N36Zn9·0.633(C15H16O3) | F(000) = 18226 |
Mr = 4901.17 | Dx = 1.353 Mg m−3 |
Monoclinic, C2/c | Cu Kα radiation, λ = 1.54184 Å |
a = 78.3675 (18) Å | Cell parameters from 15771 reflections |
b = 14.9505 (2) Å | θ = 2.6–71.5° |
c = 41.6842 (7) Å | µ = 19.40 mm−1 |
β = 99.853 (2)° | T = 100 K |
V = 48118.2 (15) Å3 | Block, light yellow |
Z = 8 | 0.17 × 0.12 × 0.06 mm |
Data collection top Rigaku 007HF equipped with Varimax confocal mirrors and a UG2 goniometer and HyPix 6000HE detector diffractometer | 43548 independent reflections |
Radiation source: Rotating anode, Rigaku 007 HF | 31204 reflections with I > 2σ(I) |
Varimax focusing mirrors monochromator | Rint = 0.095 |
Detector resolution: 10 pixels mm-1 | θmax = 68.3°, θmin = 2.2° |
profile data from ω–scans | h = −94→94 |
Absorption correction: analytical CrysAlisPro 1.171.41.89a (Rigaku Oxford Diffraction, 2020) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. | k = −18→17 |
Tmin = 0.096, Tmax = 0.399 | l = −49→50 |
148464 measured reflections | |
Refinement top Refinement on F2 | Primary atom site location: dual |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.167 | H-atom parameters constrained |
wR(F2) = 0.437 | w = 1/[σ2(Fo2) + (0.1569P)2 + 4146.2759P] where P = (Fo2 + 2Fc2)/3 |
S = 1.05 | (Δ/σ)max = 0.002 |
43548 reflections | Δρmax = 1.64 e Å−3 |
1906 parameters | Δρmin = −1.75 e Å−3 |
1000 restraints | |
Special details top Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. |
Refinement. All non-hydrogen atoms for framework and guest molecules were resolved from the electron difference map (EDM). During initial structure refinement, the isotropic Uij values of the guest atoms were fixed at 0.08 and the linked occupancy allowed to refine freely. The molecular occupancy for each guest molecule was then fixed for all subsequent refinements. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
I317 | 0.89768 (2) | 0.02429 (10) | 0.59109 (5) | 0.0827 (5) | |
I304 | 0.41364 (7) | 0.4977 (3) | 0.74037 (17) | 0.0612 (17) | 0.59 (3) |
I309 | 0.54879 (3) | 0.89098 (13) | 0.71658 (5) | 0.1008 (7) | |
I318 | 0.89381 (3) | 0.10214 (12) | 0.48753 (6) | 0.0988 (7) | |
I301 | 0.37886 (7) | 0.4001 (3) | 0.39943 (16) | 0.0794 (14) | 0.70 (2) |
I303 | 0.36476 (6) | 0.3446 (6) | 0.74370 (19) | 0.0769 (18) | 0.59 (3) |
I411 | 0.72876 (19) | 0.4798 (10) | 0.7617 (6) | 0.196 (8) | 0.43 (2) |
I310 | 0.60214 (4) | 0.97237 (11) | 0.76615 (5) | 0.1192 (10) | |
I314 | 0.74670 (15) | −0.4779 (6) | 0.8970 (2) | 0.092 (2) | 0.69 (4) |
I302 | 0.43365 (9) | 0.5011 (3) | 0.43253 (11) | 0.0867 (16) | 0.70 (2) |
I306 | 0.55898 (6) | 0.0370 (2) | 0.84120 (10) | 0.0677 (13) | 0.562 (10) |
I305 | 0.55877 (7) | 0.0349 (3) | 0.94696 (8) | 0.0717 (13) | 0.562 (10) |
I408 | 0.5817 (3) | 0.9808 (8) | 1.0591 (4) | 0.1147 (19) | 0.4043 |
I313 | 0.69794 (9) | −0.3298 (8) | 0.9065 (2) | 0.103 (3) | 0.69 (4) |
I412 | 0.72881 (15) | 0.4308 (9) | 0.6557 (5) | 0.151 (5) | 0.43 (2) |
I407 | 0.53274 (19) | 0.8317 (13) | 1.0682 (3) | 0.134 (6) | 0.4043 |
I315 | 0.71758 (7) | −0.3863 (4) | 0.55730 (16) | 0.0861 (15) | 0.514 (3) |
I316 | 0.77129 (14) | −0.4839 (5) | 0.60026 (15) | 0.109 (2) | 0.514 (3) |
Zn35 | 0.57874 (5) | 0.85781 (18) | 0.74739 (7) | 0.0715 (10) | |
Zn32 | 0.39636 (8) | 0.3532 (5) | 0.73782 (17) | 0.049 (3) | 0.59 (3) |
Zn44 | 0.5638 (3) | 0.8395 (16) | 1.0587 (5) | 0.0678 (19) | 0.4043 |
Zn37 | 0.72888 (12) | −0.3352 (6) | 0.8965 (2) | 0.060 (3) | 0.69 (4) |
Zn31 | 0.40997 (11) | 0.3823 (5) | 0.42391 (15) | 0.0623 (15) | 0.70 (2) |
Zn39 | 0.88472 (5) | 0.12100 (18) | 0.54282 (9) | 0.0741 (9) | |
Zn36 | 0.71782 (14) | 0.3994 (8) | 0.7089 (5) | 0.147 (11) | 0.43 (2) |
Zn33 | 0.54779 (9) | 0.0956 (4) | 0.89144 (17) | 0.0511 (17) | 0.562 (10) |
Zn38 | 0.74833 (14) | −0.3649 (6) | 0.5866 (2) | 0.074 (4) | 0.514 (3) |
N310 | 0.4603 (3) | −0.0354 (10) | 0.8710 (4) | 0.057 (4) | |
N314 | 0.5580 (2) | 0.5584 (9) | 0.8659 (3) | 0.049 (4) | |
N320 | 0.6303 (2) | 0.5288 (9) | 0.6915 (3) | 0.045 (4) | |
N309 | 0.4325 (2) | 0.0147 (9) | 0.8469 (4) | 0.052 (3) | |
N326 | 0.7278 (2) | −0.0699 (10) | 0.7029 (4) | 0.053 (4) | |
N302 | 0.4019 (3) | 0.2089 (9) | 0.5786 (4) | 0.058 (4) | |
N315 | 0.5564 (2) | 0.5582 (8) | 0.9225 (3) | 0.048 (4) | |
N316 | 0.5642 (2) | 0.6921 (8) | 0.8980 (3) | 0.051 (4) | |
N304 | 0.3952 (2) | 0.0719 (9) | 0.6015 (4) | 0.055 (4) | |
N305 | 0.3876 (3) | −0.2435 (10) | 0.5540 (5) | 0.067 (5) | |
N321 | 0.6025 (2) | 0.4781 (11) | 0.6679 (4) | 0.056 (4) | |
N313 | 0.5500 (3) | 0.2348 (10) | 0.8898 (5) | 0.065 (4) | |
N307 | 0.4098 (3) | 0.2696 (11) | 0.7725 (4) | 0.059 (5) | |
N318 | 0.5743 (3) | 0.7858 (10) | 0.7886 (4) | 0.069 (5) | |
N319 | 0.5899 (3) | 0.7583 (9) | 0.7237 (4) | 0.054 (4) | |
N323 | 0.5785 (3) | 0.2354 (11) | 0.5911 (4) | 0.064 (5) | |
N308 | 0.4575 (3) | 0.0977 (11) | 0.8400 (4) | 0.060 (4) | |
C360 | 0.6134 (3) | 0.5358 (9) | 0.6845 (4) | 0.041 (4) | |
N327 | 0.7245 (3) | −0.0549 (10) | 0.7593 (4) | 0.059 (4) | |
N328 | 0.7331 (2) | −0.1928 (10) | 0.7374 (4) | 0.054 (4) | |
N303 | 0.3962 (3) | 0.0853 (11) | 0.5447 (4) | 0.066 (5) | |
N330 | 0.7461 (3) | −0.2972 (11) | 0.6301 (4) | 0.074 (6) | |
N324 | 0.6916 (3) | 0.4152 (11) | 0.6978 (6) | 0.071 (5) | |
N306 | 0.3989 (3) | 0.2872 (11) | 0.6948 (5) | 0.071 (5) | |
N333 | 0.7696 (3) | 0.0260 (13) | 0.5090 (4) | 0.066 (5) | |
N335 | 0.7433 (3) | 0.2540 (12) | 0.4291 (4) | 0.062 (5) | |
N301 | 0.4103 (3) | 0.3124 (11) | 0.4672 (4) | 0.076 (5) | |
N325 | 0.7203 (3) | 0.2588 (12) | 0.7146 (5) | 0.069 (5) | |
N312 | 0.5216 (3) | 0.0768 (13) | 0.8803 (6) | 0.075 (6) | |
C321 | 0.4292 (3) | 0.1490 (11) | 0.8137 (5) | 0.052 (5) | |
C345 | 0.5614 (3) | 0.6906 (12) | 0.9549 (4) | 0.050 (5) | |
N322 | 0.6274 (2) | 0.3956 (11) | 0.6596 (4) | 0.055 (4) | |
N332 | 0.7980 (3) | −0.0206 (10) | 0.5319 (4) | 0.059 (5) | |
C363 | 0.5991 (3) | 0.3486 (11) | 0.6335 (4) | 0.053 (5) | |
C324 | 0.4403 (3) | 0.0859 (10) | 0.8344 (4) | 0.049 (4) | |
C342 | 0.5555 (3) | 0.5166 (11) | 0.8927 (4) | 0.050 (4) | |
C381 | 0.7282 (3) | −0.1867 (13) | 0.7932 (5) | 0.052 (5) | |
C307 | 0.3938 (3) | 0.0362 (12) | 0.5699 (5) | 0.058 (5) | |
C309 | 0.3915 (3) | −0.0602 (12) | 0.5665 (5) | 0.056 (5) | |
C361 | 0.6107 (3) | 0.4106 (13) | 0.6552 (5) | 0.050 (5) | |
N311 | 0.4215 (3) | −0.2759 (11) | 0.9005 (4) | 0.064 (4) | |
N317 | 0.5638 (3) | 0.7828 (11) | 1.0134 (4) | 0.069 (6) | |
N329 | 0.7294 (3) | −0.2747 (12) | 0.8524 (4) | 0.063 (5) | |
N336 | 0.8583 (3) | 0.1058 (13) | 0.5369 (5) | 0.076 (6) | |
C352 | 0.5666 (3) | 0.6968 (11) | 0.8421 (4) | 0.053 (5) | |
C325 | 0.4434 (3) | −0.0418 (12) | 0.8639 (4) | 0.054 (4) | |
C356 | 0.5886 (3) | 0.6386 (13) | 0.6868 (5) | 0.057 (5) | |
H356 | 0.581937 | 0.603699 | 0.670086 | 0.069* | |
C338 | 0.5540 (3) | 0.3698 (12) | 0.9201 (5) | 0.063 (5) | |
H338 | 0.554895 | 0.398233 | 0.940743 | 0.075* | |
C303 | 0.4036 (3) | 0.2188 (12) | 0.5216 (4) | 0.061 (5) | |
C304 | 0.4062 (3) | 0.3119 (13) | 0.5229 (5) | 0.064 (5) | |
H304 | 0.405778 | 0.344956 | 0.542159 | 0.076* | |
C357 | 0.6055 (3) | 0.6155 (12) | 0.6976 (4) | 0.046 (4) | |
C380 | 0.7324 (3) | −0.1545 (11) | 0.7095 (5) | 0.054 (5) | |
C354 | 0.5762 (4) | 0.8258 (13) | 0.8181 (5) | 0.069 (7) | |
H354 | 0.580468 | 0.885183 | 0.820794 | 0.083* | |
C316 | 0.3988 (3) | 0.1995 (12) | 0.6353 (4) | 0.057 (5) | |
N334 | 0.7936 (2) | 0.1088 (12) | 0.4988 (5) | 0.064 (5) | |
C378 | 0.7249 (3) | −0.0213 (13) | 0.7288 (5) | 0.059 (5) | |
C306 | 0.4005 (3) | 0.1705 (12) | 0.5496 (5) | 0.058 (5) | |
C308 | 0.3986 (3) | 0.1542 (11) | 0.6038 (5) | 0.055 (5) | |
C388 | 0.7371 (3) | −0.2069 (11) | 0.6818 (5) | 0.051 (5) | |
C343 | 0.5606 (3) | 0.6455 (11) | 0.9235 (4) | 0.050 (4) | |
N331 | 0.7605 (4) | −0.2630 (14) | 0.5650 (6) | 0.089 (6) | |
C315 | 0.4029 (4) | 0.2935 (14) | 0.6408 (5) | 0.069 (6) | |
H315 | 0.405866 | 0.328091 | 0.623405 | 0.082* | |
C339 | 0.5530 (3) | 0.4177 (11) | 0.8915 (5) | 0.052 (4) | |
C341 | 0.5482 (3) | 0.2828 (12) | 0.8631 (6) | 0.066 (5) | |
H341 | 0.545591 | 0.252446 | 0.842850 | 0.079* | |
C344 | 0.5625 (3) | 0.6477 (11) | 0.8696 (4) | 0.050 (4) | |
C327 | 0.4359 (3) | −0.1218 (13) | 0.8756 (5) | 0.058 (4) | |
C379 | 0.7287 (3) | −0.1422 (12) | 0.7619 (5) | 0.052 (4) | |
C362 | 0.6369 (3) | 0.4556 (12) | 0.6784 (4) | 0.051 (5) | |
C364 | 0.5828 (3) | 0.3349 (13) | 0.6349 (5) | 0.064 (6) | |
H364 | 0.577985 | 0.362462 | 0.651826 | 0.076* | |
C355 | 0.5808 (3) | 0.7098 (13) | 0.6990 (5) | 0.055 (5) | |
H355 | 0.569223 | 0.725303 | 0.690244 | 0.066* | |
C329 | 0.4121 (4) | −0.2167 (14) | 0.8808 (5) | 0.071 (5) | |
H329 | 0.400058 | −0.228289 | 0.875208 | 0.085* | |
C334 | 0.4859 (3) | 0.0501 (14) | 0.8675 (6) | 0.066 (6) | |
C305 | 0.4095 (3) | 0.3529 (13) | 0.4953 (5) | 0.063 (5) | |
H305 | 0.411461 | 0.415627 | 0.496263 | 0.076* | |
C320 | 0.4126 (3) | 0.1374 (15) | 0.8064 (5) | 0.063 (6) | |
H320 | 0.407305 | 0.088262 | 0.815240 | 0.076* | |
C389 | 0.7412 (3) | −0.2939 (13) | 0.6843 (6) | 0.068 (6) | |
H389 | 0.740587 | −0.324299 | 0.704109 | 0.082* | |
C348 | 0.5690 (3) | 0.8184 (12) | 0.9884 (5) | 0.063 (6) | |
H348 | 0.574197 | 0.876043 | 0.990754 | 0.075* | |
C351 | 0.5649 (4) | 0.6574 (11) | 0.8111 (5) | 0.068 (7) | |
H351 | 0.561207 | 0.596991 | 0.808134 | 0.081* | |
C353 | 0.5719 (4) | 0.7806 (13) | 0.8437 (5) | 0.070 (7) | |
H353 | 0.572741 | 0.810971 | 0.863955 | 0.084* | |
C397 | 0.7773 (3) | 0.0903 (17) | 0.4945 (5) | 0.067 (6) | |
C382 | 0.7240 (4) | −0.1411 (15) | 0.8196 (5) | 0.072 (7) | |
H382 | 0.720797 | −0.079755 | 0.818038 | 0.086* | |
C337 | 0.5536 (3) | 0.2780 (13) | 0.9168 (6) | 0.072 (6) | |
H337 | 0.556221 | 0.243633 | 0.936231 | 0.086* | |
C401 | 0.7367 (4) | 0.2032 (18) | 0.4494 (6) | 0.079 (7) | |
H401 | 0.724569 | 0.203678 | 0.449334 | 0.094* | |
C406 | 0.8226 (4) | 0.0727 (17) | 0.5247 (6) | 0.076 (7) | |
C319 | 0.4025 (3) | 0.1974 (16) | 0.7853 (5) | 0.069 (7) | |
H319 | 0.390352 | 0.187919 | 0.779867 | 0.083* | |
C398 | 0.8038 (3) | 0.0527 (17) | 0.5171 (5) | 0.068 (6) | |
C375 | 0.7228 (3) | 0.0747 (14) | 0.7247 (6) | 0.064 (6) | |
C311 | 0.3864 (4) | −0.1866 (13) | 0.5288 (6) | 0.080 (6) | |
H311 | 0.383976 | −0.207921 | 0.507027 | 0.096* | |
C314 | 0.4026 (4) | 0.3316 (14) | 0.6686 (5) | 0.070 (6) | |
H314 | 0.405203 | 0.393634 | 0.670737 | 0.085* | |
C323 | 0.4264 (3) | 0.2841 (15) | 0.7828 (5) | 0.065 (6) | |
H323 | 0.431452 | 0.335696 | 0.775004 | 0.078* | |
C326 | 0.4667 (3) | 0.0332 (13) | 0.8589 (5) | 0.062 (4) | |
C370 | 0.6559 (3) | 0.4405 (13) | 0.6853 (5) | 0.057 (5) | |
C365 | 0.5725 (4) | 0.2818 (17) | 0.6127 (6) | 0.080 (8) | |
H365 | 0.560432 | 0.279079 | 0.613305 | 0.096* | |
C396 | 0.7813 (3) | −0.0308 (15) | 0.5262 (5) | 0.062 (6) | |
C340 | 0.5500 (3) | 0.3749 (11) | 0.8626 (5) | 0.057 (5) | |
H340 | 0.549054 | 0.406765 | 0.842625 | 0.069* | |
C359 | 0.6067 (4) | 0.7413 (14) | 0.7332 (6) | 0.068 (6) | |
H359 | 0.613261 | 0.778335 | 0.749354 | 0.081* | |
C400 | 0.7476 (3) | 0.1479 (14) | 0.4714 (5) | 0.061 (6) | |
H400 | 0.742700 | 0.109538 | 0.485598 | 0.074* | |
C349 | 0.5675 (3) | 0.7766 (13) | 0.9583 (6) | 0.064 (6) | |
H349 | 0.570597 | 0.807252 | 0.940252 | 0.077* | |
C350 | 0.5684 (4) | 0.7040 (14) | 0.7857 (5) | 0.077 (8) | |
H350 | 0.566574 | 0.676619 | 0.764802 | 0.092* | |
O1A | 0.5051 (3) | 0.2559 (14) | 0.8004 (6) | 0.070 (7) | 0.633 |
H1A | 0.501805 | 0.213899 | 0.811352 | 0.104* | 0.633 |
C310 | 0.3887 (4) | −0.0956 (13) | 0.5354 (6) | 0.070 (6) | |
H310 | 0.388333 | −0.055794 | 0.517499 | 0.084* | |
C346 | 0.5566 (4) | 0.6518 (14) | 0.9810 (5) | 0.079 (8) | |
H346 | 0.552292 | 0.592285 | 0.979427 | 0.095* | |
C318 | 0.3953 (4) | 0.1992 (14) | 0.6915 (5) | 0.077 (6) | |
H318 | 0.392664 | 0.166617 | 0.709558 | 0.092* | |
C328 | 0.4182 (3) | −0.1401 (15) | 0.8678 (5) | 0.066 (5) | |
H328 | 0.410640 | −0.101427 | 0.854061 | 0.080* | |
C317 | 0.3953 (4) | 0.1552 (15) | 0.6620 (5) | 0.078 (6) | |
H317 | 0.392939 | 0.092895 | 0.660576 | 0.093* | |
C335 | 0.4958 (4) | 0.012 (2) | 0.8922 (8) | 0.097 (10) | |
H335 | 0.490717 | −0.026534 | 0.905976 | 0.116* | |
C399 | 0.7651 (3) | 0.1490 (14) | 0.4725 (5) | 0.062 (5) | |
C7A | 0.4679 (4) | 0.4525 (12) | 0.7584 (6) | 0.052 (7) | 0.633 |
O2A | 0.4768 (3) | 0.4716 (15) | 0.7082 (6) | 0.076 (7) | 0.633 |
C4A | 0.4655 (3) | 0.3546 (13) | 0.7506 (7) | 0.054 (7) | 0.633 |
C376 | 0.7216 (4) | 0.1131 (13) | 0.6926 (6) | 0.082 (8) | |
H376 | 0.721973 | 0.076197 | 0.674154 | 0.098* | |
C390 | 0.7464 (4) | −0.3418 (15) | 0.6585 (6) | 0.076 (7) | |
H390 | 0.749909 | −0.402528 | 0.660827 | 0.091* | |
C385 | 0.7332 (4) | −0.2776 (16) | 0.7981 (5) | 0.075 (7) | |
H385 | 0.736256 | −0.310859 | 0.780535 | 0.090* | |
C368 | 0.6837 (3) | 0.471 (2) | 0.7157 (10) | 0.118 (14) | |
H368 | 0.690635 | 0.501042 | 0.733252 | 0.141* | |
C358 | 0.6151 (3) | 0.6698 (18) | 0.7201 (6) | 0.075 (7) | |
H358 | 0.627157 | 0.659667 | 0.726765 | 0.089* | |
C313 | 0.3917 (4) | −0.1202 (12) | 0.5915 (6) | 0.073 (6) | |
H313 | 0.392887 | −0.100237 | 0.613429 | 0.087* | |
C302 | 0.4047 (4) | 0.1763 (12) | 0.4927 (5) | 0.088 (7) | |
H302 | 0.403396 | 0.113242 | 0.490744 | 0.105* | |
C393 | 0.7744 (4) | −0.1113 (19) | 0.5395 (7) | 0.084 (6) | |
C312 | 0.3900 (3) | −0.2116 (12) | 0.5840 (6) | 0.069 (5) | |
H312 | 0.390583 | −0.252922 | 0.601464 | 0.082* | |
C333 | 0.4939 (3) | 0.103 (3) | 0.8484 (8) | 0.102 (11) | |
H333 | 0.487533 | 0.131626 | 0.829864 | 0.123* | |
C404 | 0.8508 (4) | 0.045 (3) | 0.5550 (7) | 0.106 (12) | |
H404 | 0.857931 | 0.015922 | 0.572723 | 0.127* | |
C377 | 0.7199 (4) | 0.2068 (18) | 0.6892 (7) | 0.101 (10) | |
H377 | 0.718495 | 0.232590 | 0.668089 | 0.122* | |
C384 | 0.7337 (3) | −0.3171 (16) | 0.8268 (5) | 0.068 (6) | |
H384 | 0.737223 | −0.377876 | 0.829084 | 0.082* | |
C3A | 0.4518 (3) | 0.3271 (14) | 0.7272 (6) | 0.051 (7) | 0.633 |
H3A | 0.444529 | 0.370527 | 0.715126 | 0.061* | 0.633 |
C2A | 0.4487 (4) | 0.2365 (15) | 0.7209 (7) | 0.059 (7) | 0.633 |
H2A | 0.439072 | 0.217811 | 0.705180 | 0.070* | 0.633 |
C5A | 0.4768 (3) | 0.2923 (16) | 0.7679 (7) | 0.065 (7) | 0.633 |
O3A | 0.4585 (3) | 0.4282 (15) | 0.8079 (6) | 0.069 (6) | 0.633 |
C331 | 0.4459 (4) | −0.1871 (15) | 0.8938 (7) | 0.082 (6) | |
H331 | 0.458171 | −0.182802 | 0.897162 | 0.098* | |
C347 | 0.5579 (4) | 0.6979 (13) | 1.0105 (5) | 0.089 (10) | |
H347 | 0.554694 | 0.668844 | 1.028813 | 0.107* | |
C374 | 0.7214 (4) | 0.1357 (16) | 0.7504 (7) | 0.087 (9) | |
H374 | 0.720755 | 0.114211 | 0.771652 | 0.105* | |
C392 | 0.7575 (4) | −0.1397 (17) | 0.5298 (5) | 0.077 (5) | |
H392 | 0.750250 | −0.105648 | 0.513591 | 0.092* | |
C336 | 0.5133 (4) | 0.026 (2) | 0.8986 (8) | 0.099 (10) | |
H336 | 0.519838 | −0.001471 | 0.917230 | 0.118* | |
C369 | 0.6662 (4) | 0.4863 (17) | 0.7106 (8) | 0.095 (10) | |
H369 | 0.661210 | 0.527193 | 0.723820 | 0.114* | |
C383 | 0.7245 (4) | −0.1882 (16) | 0.8484 (5) | 0.080 (8) | |
H383 | 0.721324 | −0.157623 | 0.866407 | 0.097* | |
C373 | 0.7209 (3) | 0.2290 (14) | 0.7438 (6) | 0.065 (6) | |
H373 | 0.721032 | 0.270182 | 0.761218 | 0.078* | |
C322 | 0.4370 (3) | 0.2280 (15) | 0.8044 (7) | 0.075 (7) | |
H322 | 0.448784 | 0.242158 | 0.812458 | 0.090* | |
C8A | 0.4736 (4) | 0.5099 (14) | 0.7363 (7) | 0.058 (7) | 0.633 |
C467 | 0.6054 (10) | 0.262 (4) | 0.627 (3) | 0.076 (9) | 0.164 |
H467 | 0.616867 | 0.244134 | 0.636068 | 0.091* | 0.164 |
C387 | 0.7372 (4) | −0.1598 (15) | 0.6524 (5) | 0.088 (9) | |
H387 | 0.734471 | −0.098049 | 0.649850 | 0.105* | |
C11A | 0.4656 (5) | 0.5793 (17) | 0.7935 (7) | 0.074 (9) | 0.633 |
H11A | 0.462613 | 0.602809 | 0.812955 | 0.089* | 0.633 |
C301 | 0.4077 (5) | 0.2278 (15) | 0.4666 (5) | 0.096 (8) | |
H301 | 0.407904 | 0.197780 | 0.446548 | 0.115* | |
C372 | 0.6818 (5) | 0.377 (3) | 0.6738 (10) | 0.121 (13) | |
H372 | 0.687278 | 0.339466 | 0.660235 | 0.145* | |
C408 | 0.8487 (4) | 0.142 (2) | 0.5123 (8) | 0.115 (13) | |
H408 | 0.854123 | 0.178125 | 0.498199 | 0.138* | |
C371 | 0.6636 (4) | 0.386 (2) | 0.6656 (7) | 0.099 (11) | |
H371 | 0.657073 | 0.355836 | 0.647488 | 0.119* | |
C407 | 0.8309 (4) | 0.131 (2) | 0.5053 (9) | 0.125 (15) | |
H407 | 0.824270 | 0.162486 | 0.487641 | 0.149* | |
C466 | 0.5945 (12) | 0.204 (5) | 0.607 (4) | 0.093 (12) | 0.164 |
H466 | 0.597949 | 0.144300 | 0.604131 | 0.112* | 0.164 |
C502 | 0.7587 (10) | 0.287 (4) | 0.443 (3) | 0.096 (13) | 0.21 (7) |
H502 | 0.761205 | 0.348408 | 0.440434 | 0.115* | 0.21 (7) |
C391 | 0.7503 (4) | −0.2149 (17) | 0.5421 (7) | 0.085 (6) | |
H391 | 0.738602 | −0.231609 | 0.534661 | 0.103* | |
C395 | 0.7767 (5) | −0.238 (2) | 0.5754 (9) | 0.118 (9) | |
H395 | 0.783430 | −0.272483 | 0.592225 | 0.142* | |
C332 | 0.5124 (5) | 0.113 (2) | 0.8567 (9) | 0.110 (11) | |
H332 | 0.517985 | 0.150975 | 0.843213 | 0.132* | |
C330 | 0.4379 (4) | −0.2607 (18) | 0.9076 (7) | 0.091 (7) | |
H330 | 0.444877 | −0.299403 | 0.922497 | 0.110* | |
C394 | 0.7847 (4) | −0.164 (2) | 0.5626 (8) | 0.103 (8) | |
H394 | 0.796593 | −0.150574 | 0.569658 | 0.124* | |
C386 | 0.7418 (5) | −0.2121 (19) | 0.6275 (7) | 0.118 (13) | |
H386 | 0.741781 | −0.184121 | 0.606993 | 0.142* | |
C1A | 0.4598 (4) | 0.1738 (16) | 0.7381 (7) | 0.065 (8) | 0.633 |
H1AA | 0.457915 | 0.111785 | 0.733908 | 0.078* | 0.633 |
C405 | 0.8337 (4) | 0.024 (2) | 0.5484 (7) | 0.095 (10) | |
H405 | 0.829213 | −0.023543 | 0.559705 | 0.114* | |
C503 | 0.7710 (8) | 0.234 (5) | 0.461 (3) | 0.096 (13) | 0.21 (7) |
H503 | 0.782796 | 0.251584 | 0.466502 | 0.115* | 0.21 (7) |
C12A | 0.4641 (4) | 0.4878 (16) | 0.7874 (7) | 0.061 (7) | 0.633 |
C9A | 0.4757 (4) | 0.6008 (15) | 0.7432 (7) | 0.072 (9) | 0.633 |
H9A | 0.480145 | 0.638900 | 0.728337 | 0.086* | 0.633 |
C14A | 0.4846 (5) | 0.527 (3) | 0.6865 (11) | 0.093 (14) | 0.633 |
H14A | 0.486131 | 0.491703 | 0.667277 | 0.139* | 0.633 |
H14B | 0.495899 | 0.547988 | 0.697605 | 0.139* | 0.633 |
H14C | 0.477071 | 0.578028 | 0.679650 | 0.139* | 0.633 |
C10A | 0.4713 (5) | 0.6363 (16) | 0.7715 (8) | 0.075 (9) | 0.633 |
H10A | 0.472302 | 0.698721 | 0.775639 | 0.089* | 0.633 |
C13A | 0.4916 (4) | 0.321 (2) | 0.7939 (9) | 0.073 (9) | 0.633 |
H13A | 0.496558 | 0.377410 | 0.786895 | 0.087* | 0.633 |
H13B | 0.487121 | 0.333726 | 0.814205 | 0.087* | 0.633 |
C6A | 0.4736 (4) | 0.2017 (17) | 0.7614 (7) | 0.070 (8) | 0.633 |
H6A | 0.480998 | 0.158202 | 0.773086 | 0.084* | 0.633 |
C15A | 0.4540 (7) | 0.463 (3) | 0.8375 (11) | 0.115 (17) | 0.633 |
H15A | 0.441379 | 0.462491 | 0.835920 | 0.172* | 0.633 |
H15B | 0.458303 | 0.524276 | 0.840910 | 0.172* | 0.633 |
H15C | 0.459250 | 0.425470 | 0.855878 | 0.172* | 0.633 |
I404 | 0.4097 (3) | 0.4911 (6) | 0.7347 (3) | 0.143 (6) | 0.41 (3) |
Zn42 | 0.3945 (2) | 0.3439 (9) | 0.7364 (2) | 0.099 (8) | 0.41 (3) |
I403 | 0.36304 (18) | 0.3261 (14) | 0.7422 (3) | 0.132 (6) | 0.41 (3) |
I414 | 0.7412 (6) | −0.4922 (11) | 0.8933 (5) | 0.134 (8) | 0.31 (4) |
Zn47 | 0.7268 (4) | −0.3409 (15) | 0.8946 (5) | 0.105 (13) | 0.31 (4) |
I413 | 0.6959 (3) | −0.320 (2) | 0.9031 (7) | 0.139 (9) | 0.31 (4) |
I401 | 0.3846 (3) | 0.4016 (10) | 0.3954 (2) | 0.111 (4) | 0.30 (2) |
Zn41 | 0.4150 (3) | 0.3695 (10) | 0.4237 (4) | 0.0623 (15) | 0.30 (2) |
I402 | 0.4403 (4) | 0.4805 (11) | 0.4384 (7) | 0.155 (7) | 0.30 (2) |
I405 | 0.56117 (17) | 0.0269 (8) | 0.9327 (6) | 0.322 (13) | 0.438 (10) |
Zn43 | 0.54789 (16) | 0.0984 (7) | 0.8803 (5) | 0.166 (10) | 0.438 (10) |
I406 | 0.56023 (15) | 0.0609 (10) | 0.8295 (6) | 0.332 (12) | 0.438 (10) |
I416 | 0.7777 (2) | −0.4678 (8) | 0.6087 (4) | 0.229 (11) | 0.427 (3) |
Zn48 | 0.7517 (2) | −0.3692 (7) | 0.5904 (3) | 0.153 (12) | 0.427 (3) |
I415 | 0.72178 (19) | −0.4149 (6) | 0.5612 (2) | 0.207 (9) | 0.427 (3) |
I307 | 0.53268 (12) | 0.8395 (10) | 1.0666 (2) | 0.127 (4) | 0.556 |
Zn34 | 0.5634 (2) | 0.8513 (11) | 1.0563 (3) | 0.0678 (19) | 0.556 |
I308 | 0.5793 (2) | 0.9975 (5) | 1.0537 (3) | 0.1147 (19) | 0.556 |
I312 | 0.72788 (11) | 0.4135 (5) | 0.64786 (14) | 0.089 (2) | 0.57 (2) |
Zn46 | 0.71793 (9) | 0.3960 (4) | 0.70257 (16) | 0.054 (2) | 0.57 (2) |
I311 | 0.73015 (8) | 0.4917 (4) | 0.75153 (14) | 0.0680 (17) | 0.57 (2) |
I507 | 0.5421 (7) | 0.896 (4) | 1.0607 (12) | 0.080* | 0.0398 |
I508 | 0.5957 (6) | 0.972 (3) | 1.0554 (12) | 0.080* | 0.0398 |
Zn54 | 0.5712 (7) | 0.866 (8) | 1.049 (3) | 0.080* | 0.0398 |
Zn58 | 0.7644 (7) | −0.369 (7) | 0.6048 (19) | 0.080* | 0.059 (2) |
I515 | 0.7419 (4) | −0.463 (2) | 0.5689 (8) | 0.080* | 0.059 (2) |
I516 | 0.7912 (4) | −0.434 (2) | 0.6396 (8) | 0.080* | 0.059 (2) |
C403 | 0.7718 (4) | 0.199 (3) | 0.4475 (11) | 0.096 (13) | 0.79 (7) |
H403 | 0.783669 | 0.196533 | 0.445509 | 0.115* | 0.79 (7) |
C402 | 0.7602 (4) | 0.250 (3) | 0.4267 (11) | 0.096 (13) | 0.79 (7) |
H402 | 0.764201 | 0.283038 | 0.410149 | 0.115* | 0.79 (7) |
C367 | 0.6064 (4) | 0.3049 (18) | 0.6085 (7) | 0.076 (9) | 0.836 |
H367 | 0.618183 | 0.312762 | 0.606652 | 0.091* | 0.836 |
C366 | 0.5956 (5) | 0.251 (2) | 0.5869 (9) | 0.093 (12) | 0.836 |
H366 | 0.599817 | 0.223794 | 0.569159 | 0.112* | 0.836 |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
I317 | 0.0891 (11) | 0.0357 (7) | 0.1209 (15) | 0.0008 (7) | 0.0107 (10) | 0.0183 (8) |
I304 | 0.098 (4) | 0.0236 (16) | 0.064 (3) | 0.0028 (13) | 0.0175 (18) | −0.0075 (14) |
I309 | 0.1456 (18) | 0.0697 (11) | 0.1033 (14) | 0.0457 (11) | 0.0674 (13) | 0.0496 (10) |
I318 | 0.1375 (17) | 0.0498 (9) | 0.1167 (16) | −0.0026 (10) | 0.0433 (13) | −0.0164 (10) |
I301 | 0.118 (3) | 0.0635 (18) | 0.070 (3) | 0.0316 (17) | 0.0533 (17) | 0.0230 (18) |
I303 | 0.059 (3) | 0.086 (3) | 0.084 (4) | 0.015 (2) | 0.0089 (19) | −0.020 (2) |
I411 | 0.123 (8) | 0.055 (5) | 0.367 (19) | 0.024 (5) | −0.079 (10) | −0.074 (9) |
I310 | 0.243 (3) | 0.0402 (9) | 0.0919 (13) | −0.0367 (12) | 0.0793 (16) | −0.0303 (9) |
I314 | 0.145 (6) | 0.035 (2) | 0.099 (3) | −0.002 (3) | 0.030 (3) | 0.005 (2) |
I302 | 0.160 (4) | 0.0211 (17) | 0.088 (2) | −0.0044 (17) | 0.045 (2) | −0.0122 (13) |
I306 | 0.091 (2) | 0.0138 (12) | 0.105 (3) | 0.0102 (12) | 0.0359 (18) | 0.0094 (14) |
I305 | 0.100 (3) | 0.0307 (16) | 0.075 (2) | −0.0082 (15) | −0.0135 (15) | 0.0330 (12) |
I408 | 0.288 (6) | 0.010 (3) | 0.041 (3) | −0.001 (4) | 0.016 (3) | 0.008 (2) |
I313 | 0.072 (4) | 0.150 (5) | 0.088 (4) | −0.026 (3) | 0.015 (2) | 0.035 (4) |
I412 | 0.089 (5) | 0.040 (4) | 0.321 (16) | −0.008 (3) | 0.027 (7) | 0.049 (6) |
I407 | 0.168 (10) | 0.180 (14) | 0.053 (5) | 0.050 (8) | 0.018 (6) | −0.062 (7) |
I315 | 0.119 (3) | 0.062 (3) | 0.085 (3) | −0.038 (2) | 0.039 (2) | −0.021 (2) |
I316 | 0.212 (7) | 0.050 (3) | 0.084 (3) | 0.022 (3) | 0.074 (3) | 0.018 (2) |
Zn35 | 0.150 (3) | 0.0310 (13) | 0.0461 (15) | 0.0148 (15) | 0.0526 (17) | 0.0069 (11) |
Zn32 | 0.061 (4) | 0.031 (4) | 0.053 (5) | 0.011 (3) | 0.006 (3) | −0.002 (3) |
Zn44 | 0.146 (3) | 0.029 (4) | 0.026 (2) | 0.030 (3) | 0.0078 (19) | 0.002 (3) |
Zn37 | 0.077 (5) | 0.046 (4) | 0.056 (5) | −0.009 (4) | 0.013 (3) | 0.002 (3) |
Zn31 | 0.134 (5) | 0.016 (2) | 0.0471 (15) | 0.026 (2) | 0.045 (3) | 0.0031 (14) |
Zn39 | 0.092 (2) | 0.0261 (13) | 0.104 (3) | −0.0013 (13) | 0.0170 (19) | 0.0049 (14) |
Zn36 | 0.059 (9) | 0.042 (8) | 0.32 (3) | 0.005 (6) | −0.022 (11) | −0.017 (11) |
Zn33 | 0.071 (4) | 0.015 (3) | 0.065 (3) | −0.006 (2) | 0.003 (3) | 0.021 (2) |
Zn38 | 0.128 (9) | 0.044 (7) | 0.056 (6) | −0.009 (6) | 0.030 (5) | 0.001 (5) |
N310 | 0.102 (9) | 0.026 (6) | 0.044 (8) | −0.004 (7) | 0.014 (7) | −0.002 (6) |
N314 | 0.116 (12) | 0.016 (5) | 0.019 (5) | 0.014 (6) | 0.021 (6) | −0.005 (4) |
N320 | 0.084 (12) | 0.016 (6) | 0.039 (8) | −0.002 (7) | 0.016 (7) | −0.004 (6) |
N309 | 0.104 (9) | 0.012 (6) | 0.042 (7) | −0.005 (6) | 0.016 (7) | 0.001 (5) |
N326 | 0.076 (11) | 0.026 (6) | 0.060 (8) | −0.002 (6) | 0.022 (8) | −0.002 (5) |
N302 | 0.118 (13) | 0.018 (6) | 0.046 (7) | 0.019 (7) | 0.031 (7) | 0.017 (5) |
N315 | 0.111 (12) | 0.007 (5) | 0.028 (5) | 0.009 (6) | 0.018 (7) | 0.001 (4) |
N316 | 0.116 (12) | 0.010 (5) | 0.031 (6) | 0.006 (6) | 0.026 (7) | −0.005 (4) |
N304 | 0.111 (12) | 0.008 (5) | 0.051 (7) | 0.008 (6) | 0.029 (8) | 0.005 (5) |
N305 | 0.103 (13) | 0.019 (7) | 0.081 (9) | −0.010 (8) | 0.019 (9) | 0.003 (5) |
N321 | 0.090 (13) | 0.041 (9) | 0.044 (9) | −0.006 (8) | 0.029 (8) | −0.017 (7) |
N313 | 0.094 (12) | 0.023 (7) | 0.072 (8) | −0.001 (7) | −0.006 (8) | −0.006 (5) |
N307 | 0.097 (14) | 0.031 (8) | 0.052 (10) | −0.008 (9) | 0.021 (9) | 0.015 (7) |
N318 | 0.150 (17) | 0.025 (6) | 0.043 (7) | 0.002 (8) | 0.048 (9) | 0.000 (6) |
N319 | 0.101 (14) | 0.018 (7) | 0.052 (9) | −0.011 (8) | 0.036 (9) | −0.011 (6) |
N323 | 0.132 (17) | 0.034 (9) | 0.027 (7) | −0.011 (9) | 0.018 (9) | 0.010 (6) |
N308 | 0.093 (9) | 0.037 (8) | 0.050 (9) | −0.008 (7) | 0.008 (8) | 0.005 (6) |
C360 | 0.087 (14) | 0.005 (6) | 0.035 (8) | 0.001 (7) | 0.020 (9) | −0.006 (6) |
N327 | 0.097 (13) | 0.024 (6) | 0.059 (8) | −0.002 (7) | 0.018 (8) | −0.014 (6) |
N328 | 0.083 (12) | 0.031 (7) | 0.051 (7) | 0.002 (7) | 0.021 (7) | −0.003 (5) |
N303 | 0.122 (14) | 0.030 (6) | 0.051 (8) | 0.009 (7) | 0.030 (8) | 0.006 (5) |
N330 | 0.16 (2) | 0.026 (8) | 0.051 (10) | −0.013 (10) | 0.047 (11) | 0.010 (7) |
N324 | 0.084 (14) | 0.027 (9) | 0.097 (15) | 0.007 (9) | 0.001 (11) | 0.013 (9) |
N306 | 0.121 (14) | 0.032 (7) | 0.066 (9) | 0.027 (8) | 0.033 (9) | 0.017 (6) |
N333 | 0.099 (14) | 0.065 (12) | 0.039 (9) | −0.005 (10) | 0.025 (9) | 0.005 (8) |
N335 | 0.091 (14) | 0.040 (9) | 0.057 (10) | 0.008 (9) | 0.022 (9) | −0.002 (8) |
N301 | 0.170 (17) | 0.026 (6) | 0.044 (7) | 0.001 (9) | 0.054 (9) | 0.004 (6) |
N325 | 0.082 (13) | 0.043 (10) | 0.078 (13) | −0.001 (9) | 0.004 (10) | −0.014 (9) |
N312 | 0.088 (15) | 0.039 (10) | 0.087 (15) | 0.013 (10) | −0.015 (12) | −0.006 (10) |
C321 | 0.078 (14) | 0.020 (8) | 0.061 (12) | −0.002 (9) | 0.014 (10) | 0.013 (8) |
C345 | 0.091 (15) | 0.025 (9) | 0.035 (9) | 0.008 (9) | 0.009 (9) | −0.005 (7) |
N322 | 0.074 (12) | 0.048 (10) | 0.038 (8) | 0.003 (8) | 0.000 (8) | −0.014 (7) |
N332 | 0.099 (15) | 0.028 (8) | 0.054 (10) | −0.003 (8) | 0.024 (9) | 0.008 (7) |
C363 | 0.105 (17) | 0.021 (8) | 0.035 (9) | −0.014 (9) | 0.015 (10) | −0.020 (7) |
C324 | 0.093 (9) | 0.005 (6) | 0.047 (9) | −0.007 (6) | 0.009 (8) | −0.005 (5) |
C342 | 0.111 (14) | 0.024 (7) | 0.019 (6) | 0.014 (8) | 0.019 (7) | −0.005 (5) |
C381 | 0.068 (13) | 0.032 (9) | 0.055 (11) | −0.013 (9) | 0.011 (9) | −0.016 (8) |
C307 | 0.108 (15) | 0.020 (7) | 0.051 (7) | 0.005 (8) | 0.028 (8) | 0.002 (5) |
C309 | 0.099 (14) | 0.016 (7) | 0.056 (8) | 0.000 (8) | 0.020 (9) | 0.007 (5) |
C361 | 0.063 (13) | 0.042 (10) | 0.042 (10) | −0.009 (9) | 0.003 (9) | −0.014 (8) |
N311 | 0.123 (11) | 0.031 (8) | 0.044 (8) | 0.007 (8) | 0.026 (9) | 0.013 (6) |
N317 | 0.137 (18) | 0.030 (9) | 0.036 (8) | 0.012 (10) | 0.004 (9) | 0.009 (7) |
N329 | 0.088 (13) | 0.049 (10) | 0.055 (10) | 0.001 (9) | 0.020 (9) | −0.003 (8) |
N336 | 0.101 (16) | 0.046 (11) | 0.078 (14) | 0.012 (10) | 0.012 (11) | 0.015 (10) |
C352 | 0.113 (16) | 0.021 (6) | 0.034 (7) | 0.017 (7) | 0.035 (9) | 0.009 (6) |
C325 | 0.101 (9) | 0.030 (8) | 0.032 (8) | 0.000 (7) | 0.012 (8) | 0.000 (6) |
C356 | 0.080 (15) | 0.035 (10) | 0.059 (12) | −0.006 (10) | 0.016 (10) | −0.005 (9) |
C338 | 0.115 (15) | 0.019 (7) | 0.051 (8) | −0.011 (8) | 0.007 (9) | −0.002 (6) |
C303 | 0.138 (17) | 0.023 (7) | 0.028 (7) | 0.016 (8) | 0.029 (9) | 0.008 (6) |
C304 | 0.130 (16) | 0.026 (7) | 0.042 (8) | 0.006 (9) | 0.034 (9) | −0.007 (6) |
C357 | 0.069 (13) | 0.039 (10) | 0.033 (9) | −0.007 (9) | 0.016 (8) | −0.006 (7) |
C380 | 0.091 (14) | 0.017 (6) | 0.057 (8) | −0.006 (7) | 0.022 (9) | −0.002 (6) |
C354 | 0.15 (2) | 0.025 (8) | 0.042 (8) | 0.003 (10) | 0.050 (10) | −0.003 (6) |
C316 | 0.122 (15) | 0.021 (7) | 0.036 (8) | 0.014 (8) | 0.034 (9) | 0.008 (6) |
N334 | 0.070 (12) | 0.051 (11) | 0.069 (12) | −0.009 (9) | 0.010 (9) | 0.017 (9) |
C378 | 0.086 (15) | 0.029 (8) | 0.063 (8) | 0.001 (8) | 0.016 (9) | −0.007 (6) |
C306 | 0.102 (14) | 0.026 (6) | 0.051 (7) | 0.015 (7) | 0.032 (9) | 0.006 (6) |
C308 | 0.108 (14) | 0.014 (5) | 0.046 (8) | 0.009 (7) | 0.024 (9) | 0.008 (5) |
C388 | 0.087 (15) | 0.020 (8) | 0.048 (10) | −0.007 (8) | 0.018 (10) | −0.018 (7) |
C343 | 0.107 (13) | 0.014 (5) | 0.032 (7) | 0.010 (7) | 0.021 (8) | 0.000 (5) |
N331 | 0.146 (15) | 0.048 (11) | 0.086 (13) | −0.008 (10) | 0.057 (11) | −0.002 (8) |
C315 | 0.125 (17) | 0.029 (7) | 0.057 (9) | 0.002 (9) | 0.030 (10) | 0.003 (7) |
C339 | 0.097 (14) | 0.014 (7) | 0.046 (7) | 0.000 (7) | 0.012 (8) | −0.007 (5) |
C341 | 0.109 (15) | 0.018 (7) | 0.067 (9) | 0.000 (8) | 0.004 (10) | −0.014 (6) |
C344 | 0.101 (13) | 0.021 (6) | 0.029 (6) | 0.015 (7) | 0.021 (7) | −0.004 (5) |
C327 | 0.103 (11) | 0.026 (8) | 0.048 (10) | 0.013 (7) | 0.019 (9) | 0.009 (7) |
C379 | 0.077 (13) | 0.030 (7) | 0.051 (8) | −0.001 (7) | 0.014 (9) | −0.007 (6) |
C362 | 0.086 (15) | 0.028 (9) | 0.037 (9) | 0.008 (9) | 0.003 (9) | −0.001 (7) |
C364 | 0.109 (19) | 0.036 (11) | 0.049 (11) | −0.024 (11) | 0.023 (11) | −0.022 (9) |
C355 | 0.079 (14) | 0.037 (10) | 0.055 (11) | 0.017 (9) | 0.024 (10) | 0.020 (9) |
C329 | 0.116 (12) | 0.040 (9) | 0.060 (11) | 0.004 (8) | 0.025 (10) | 0.026 (8) |
C334 | 0.080 (16) | 0.034 (11) | 0.085 (16) | 0.002 (10) | 0.018 (13) | −0.004 (11) |
C305 | 0.125 (16) | 0.024 (7) | 0.048 (8) | 0.005 (9) | 0.037 (9) | −0.005 (6) |
C320 | 0.095 (18) | 0.049 (12) | 0.043 (11) | −0.014 (11) | 0.004 (11) | 0.016 (9) |
C389 | 0.100 (18) | 0.021 (9) | 0.087 (16) | 0.007 (10) | 0.026 (13) | 0.003 (10) |
C348 | 0.12 (2) | 0.022 (9) | 0.043 (10) | −0.001 (10) | 0.014 (11) | 0.001 (8) |
C351 | 0.16 (2) | 0.013 (7) | 0.043 (8) | 0.006 (9) | 0.043 (10) | −0.003 (5) |
C353 | 0.16 (2) | 0.034 (7) | 0.031 (8) | −0.008 (10) | 0.044 (11) | −0.010 (6) |
C397 | 0.079 (16) | 0.081 (17) | 0.042 (11) | −0.020 (13) | 0.016 (10) | 0.022 (11) |
C382 | 0.14 (2) | 0.042 (12) | 0.044 (11) | 0.015 (12) | 0.030 (12) | −0.012 (9) |
C337 | 0.113 (16) | 0.022 (7) | 0.071 (9) | −0.008 (9) | −0.009 (10) | −0.002 (6) |
C401 | 0.102 (19) | 0.071 (17) | 0.064 (14) | −0.021 (14) | 0.016 (13) | 0.030 (13) |
C406 | 0.091 (18) | 0.061 (15) | 0.076 (16) | 0.004 (13) | 0.020 (13) | 0.024 (13) |
C319 | 0.103 (18) | 0.060 (14) | 0.040 (10) | −0.010 (12) | −0.004 (11) | 0.034 (10) |
C398 | 0.094 (18) | 0.066 (15) | 0.048 (11) | −0.005 (13) | 0.026 (11) | 0.013 (11) |
C375 | 0.074 (15) | 0.038 (11) | 0.077 (15) | 0.006 (10) | 0.005 (11) | −0.013 (10) |
C311 | 0.151 (19) | 0.016 (7) | 0.075 (10) | −0.004 (9) | 0.021 (12) | 0.000 (6) |
C314 | 0.129 (17) | 0.031 (8) | 0.054 (8) | 0.003 (10) | 0.023 (10) | 0.004 (6) |
C323 | 0.097 (18) | 0.040 (11) | 0.062 (13) | 0.008 (11) | 0.026 (12) | 0.017 (10) |
C326 | 0.094 (10) | 0.033 (8) | 0.061 (11) | 0.004 (7) | 0.019 (9) | 0.008 (7) |
C370 | 0.082 (15) | 0.036 (10) | 0.052 (11) | 0.004 (10) | 0.009 (10) | −0.013 (9) |
C365 | 0.098 (19) | 0.067 (16) | 0.080 (17) | −0.020 (14) | 0.025 (14) | −0.046 (14) |
C396 | 0.096 (18) | 0.046 (12) | 0.047 (11) | 0.001 (12) | 0.020 (11) | 0.010 (9) |
C340 | 0.106 (14) | 0.012 (6) | 0.052 (8) | 0.007 (7) | 0.009 (9) | −0.013 (6) |
C359 | 0.10 (2) | 0.035 (11) | 0.067 (14) | −0.009 (11) | 0.020 (13) | −0.018 (10) |
C400 | 0.103 (18) | 0.043 (11) | 0.043 (11) | −0.018 (11) | 0.028 (11) | 0.005 (9) |
C349 | 0.100 (18) | 0.029 (10) | 0.061 (13) | −0.008 (10) | 0.007 (12) | −0.002 (9) |
C350 | 0.17 (2) | 0.032 (7) | 0.036 (8) | −0.006 (10) | 0.045 (11) | −0.004 (6) |
O1A | 0.093 (17) | 0.037 (12) | 0.088 (17) | 0.015 (11) | 0.039 (13) | 0.042 (12) |
C310 | 0.131 (17) | 0.019 (7) | 0.062 (8) | −0.003 (9) | 0.020 (10) | −0.005 (7) |
C346 | 0.19 (3) | 0.028 (10) | 0.032 (10) | 0.006 (13) | 0.043 (13) | 0.002 (8) |
C318 | 0.162 (18) | 0.032 (7) | 0.045 (8) | 0.026 (9) | 0.042 (11) | 0.023 (7) |
C328 | 0.108 (11) | 0.042 (9) | 0.049 (10) | 0.000 (9) | 0.015 (9) | 0.016 (8) |
C317 | 0.155 (19) | 0.037 (8) | 0.053 (9) | 0.013 (10) | 0.049 (11) | 0.019 (6) |
C335 | 0.081 (19) | 0.08 (2) | 0.11 (2) | 0.000 (15) | −0.023 (16) | 0.044 (18) |
C399 | 0.083 (16) | 0.041 (11) | 0.062 (13) | −0.001 (10) | 0.015 (11) | 0.000 (10) |
C7A | 0.055 (14) | 0.028 (12) | 0.074 (16) | 0.002 (11) | 0.011 (13) | −0.002 (12) |
O2A | 0.097 (17) | 0.036 (12) | 0.088 (16) | −0.024 (11) | −0.005 (14) | 0.022 (11) |
C4A | 0.064 (15) | 0.031 (13) | 0.074 (16) | 0.014 (12) | 0.030 (13) | 0.005 (12) |
C376 | 0.15 (3) | 0.020 (10) | 0.077 (16) | 0.001 (12) | 0.032 (16) | −0.017 (10) |
C390 | 0.11 (2) | 0.035 (11) | 0.081 (17) | 0.006 (12) | 0.024 (14) | 0.009 (11) |
C385 | 0.13 (2) | 0.055 (14) | 0.040 (11) | −0.003 (14) | 0.021 (12) | −0.003 (10) |
C368 | 0.049 (15) | 0.10 (2) | 0.19 (4) | 0.014 (15) | −0.025 (17) | −0.08 (2) |
C358 | 0.077 (16) | 0.083 (18) | 0.069 (14) | −0.012 (13) | 0.029 (12) | −0.041 (13) |
C313 | 0.143 (18) | 0.012 (7) | 0.068 (9) | −0.005 (9) | 0.031 (11) | 0.012 (6) |
C302 | 0.23 (2) | 0.009 (7) | 0.039 (8) | 0.010 (10) | 0.055 (11) | 0.001 (6) |
C393 | 0.116 (14) | 0.068 (14) | 0.076 (13) | −0.001 (10) | 0.046 (11) | 0.026 (10) |
C312 | 0.116 (16) | 0.013 (7) | 0.081 (9) | 0.002 (8) | 0.026 (11) | 0.010 (7) |
C333 | 0.057 (16) | 0.14 (3) | 0.10 (2) | −0.006 (17) | −0.004 (14) | 0.04 (2) |
C404 | 0.081 (19) | 0.15 (3) | 0.078 (18) | −0.03 (2) | −0.003 (15) | 0.04 (2) |
C377 | 0.17 (3) | 0.047 (15) | 0.087 (19) | −0.003 (16) | 0.033 (19) | −0.047 (14) |
C384 | 0.103 (18) | 0.047 (12) | 0.059 (13) | −0.008 (12) | 0.026 (12) | −0.011 (10) |
C3A | 0.070 (17) | 0.028 (13) | 0.064 (16) | −0.003 (12) | 0.040 (13) | −0.004 (12) |
C2A | 0.086 (19) | 0.030 (14) | 0.067 (17) | −0.010 (13) | 0.033 (15) | −0.009 (13) |
C5A | 0.065 (16) | 0.055 (16) | 0.083 (18) | 0.008 (13) | 0.039 (14) | 0.008 (15) |
O3A | 0.071 (14) | 0.040 (12) | 0.100 (17) | 0.008 (10) | 0.027 (12) | −0.013 (12) |
C331 | 0.113 (12) | 0.037 (10) | 0.097 (15) | 0.015 (9) | 0.021 (12) | 0.035 (10) |
C347 | 0.21 (3) | 0.022 (10) | 0.044 (11) | 0.018 (14) | 0.047 (15) | −0.002 (8) |
C374 | 0.14 (3) | 0.042 (13) | 0.080 (17) | 0.030 (15) | 0.032 (17) | −0.007 (12) |
C392 | 0.141 (14) | 0.063 (11) | 0.033 (9) | −0.021 (11) | 0.035 (10) | −0.004 (8) |
C336 | 0.12 (3) | 0.068 (18) | 0.10 (2) | −0.002 (17) | −0.007 (18) | 0.033 (16) |
C369 | 0.10 (2) | 0.052 (15) | 0.13 (2) | 0.008 (13) | −0.007 (17) | −0.059 (16) |
C383 | 0.15 (3) | 0.049 (13) | 0.045 (12) | −0.004 (14) | 0.030 (14) | −0.003 (10) |
C373 | 0.098 (18) | 0.035 (11) | 0.066 (14) | 0.005 (11) | 0.027 (12) | −0.006 (10) |
C322 | 0.088 (17) | 0.043 (12) | 0.096 (18) | −0.005 (11) | 0.024 (14) | 0.020 (12) |
C8A | 0.071 (16) | 0.013 (11) | 0.084 (18) | −0.001 (11) | −0.004 (14) | −0.005 (12) |
C467 | 0.12 (2) | 0.039 (15) | 0.074 (19) | −0.002 (15) | 0.034 (17) | −0.031 (13) |
C387 | 0.19 (3) | 0.034 (11) | 0.050 (12) | 0.005 (14) | 0.043 (15) | 0.007 (9) |
C11A | 0.073 (19) | 0.051 (17) | 0.09 (2) | −0.008 (15) | 0.001 (17) | −0.036 (16) |
C301 | 0.23 (2) | 0.032 (7) | 0.033 (8) | −0.010 (11) | 0.045 (12) | 0.002 (7) |
C372 | 0.10 (2) | 0.13 (3) | 0.13 (3) | 0.04 (2) | 0.02 (2) | −0.05 (3) |
C408 | 0.11 (2) | 0.11 (3) | 0.12 (3) | −0.03 (2) | 0.014 (19) | 0.08 (2) |
C371 | 0.072 (17) | 0.13 (3) | 0.09 (2) | 0.024 (17) | 0.000 (14) | −0.051 (19) |
C407 | 0.09 (2) | 0.13 (3) | 0.15 (3) | −0.009 (19) | −0.004 (19) | 0.11 (3) |
C466 | 0.11 (3) | 0.07 (2) | 0.10 (3) | −0.013 (19) | 0.02 (2) | −0.06 (2) |
C502 | 0.093 (16) | 0.11 (3) | 0.09 (2) | 0.037 (14) | 0.042 (14) | 0.07 (2) |
C391 | 0.142 (15) | 0.046 (11) | 0.079 (13) | −0.017 (10) | 0.048 (11) | −0.010 (9) |
C395 | 0.149 (17) | 0.083 (16) | 0.125 (19) | −0.017 (14) | 0.034 (14) | 0.057 (14) |
C332 | 0.12 (3) | 0.08 (2) | 0.12 (3) | −0.02 (2) | 0.01 (2) | 0.00 (2) |
C330 | 0.126 (12) | 0.056 (12) | 0.092 (15) | 0.006 (11) | 0.015 (12) | 0.047 (11) |
C394 | 0.127 (15) | 0.074 (15) | 0.118 (17) | 0.006 (11) | 0.051 (13) | 0.055 (13) |
C386 | 0.24 (4) | 0.054 (16) | 0.079 (19) | 0.04 (2) | 0.07 (2) | 0.030 (14) |
C1A | 0.12 (2) | 0.028 (13) | 0.058 (17) | −0.008 (15) | 0.039 (16) | −0.003 (12) |
C405 | 0.11 (2) | 0.09 (2) | 0.086 (19) | −0.001 (17) | 0.011 (16) | 0.057 (17) |
C503 | 0.093 (16) | 0.11 (3) | 0.09 (2) | 0.037 (14) | 0.042 (14) | 0.07 (2) |
C12A | 0.052 (15) | 0.040 (14) | 0.087 (18) | 0.004 (12) | 0.005 (14) | −0.021 (14) |
C9A | 0.074 (19) | 0.039 (16) | 0.09 (2) | −0.014 (14) | −0.021 (17) | 0.020 (15) |
C14A | 0.09 (3) | 0.06 (2) | 0.13 (3) | −0.01 (2) | 0.03 (2) | 0.06 (2) |
C10A | 0.08 (2) | 0.033 (15) | 0.11 (2) | −0.002 (14) | −0.011 (18) | −0.004 (16) |
C13A | 0.064 (19) | 0.053 (18) | 0.10 (2) | 0.022 (16) | 0.015 (17) | 0.000 (18) |
C6A | 0.10 (2) | 0.046 (16) | 0.079 (19) | 0.016 (15) | 0.054 (16) | 0.021 (15) |
C15A | 0.13 (4) | 0.08 (3) | 0.15 (4) | −0.01 (3) | 0.09 (3) | −0.05 (3) |
I404 | 0.365 (18) | 0.035 (3) | 0.038 (3) | −0.023 (6) | 0.059 (6) | −0.011 (2) |
Zn42 | 0.24 (2) | 0.034 (7) | 0.033 (6) | 0.019 (8) | 0.058 (8) | 0.014 (5) |
I403 | 0.214 (13) | 0.123 (9) | 0.066 (5) | 0.065 (7) | 0.045 (6) | −0.007 (5) |
I414 | 0.30 (2) | 0.034 (4) | 0.075 (6) | −0.048 (10) | 0.037 (10) | 0.001 (4) |
Zn47 | 0.19 (3) | 0.081 (15) | 0.046 (12) | −0.080 (16) | 0.013 (12) | −0.013 (10) |
I413 | 0.178 (19) | 0.159 (17) | 0.080 (9) | −0.077 (13) | 0.025 (9) | −0.013 (10) |
I401 | 0.203 (11) | 0.109 (6) | 0.041 (3) | 0.074 (8) | 0.080 (5) | 0.048 (3) |
Zn41 | 0.134 (5) | 0.016 (2) | 0.0471 (15) | 0.026 (2) | 0.045 (3) | 0.0031 (14) |
I402 | 0.249 (15) | 0.030 (5) | 0.213 (15) | −0.008 (8) | 0.114 (12) | −0.036 (7) |
I405 | 0.131 (8) | 0.100 (7) | 0.66 (3) | −0.042 (6) | −0.150 (14) | 0.164 (13) |
Zn43 | 0.143 (13) | 0.022 (6) | 0.29 (2) | 0.020 (6) | −0.077 (13) | −0.050 (9) |
I406 | 0.134 (7) | 0.165 (10) | 0.70 (3) | −0.004 (7) | 0.063 (13) | −0.288 (15) |
I416 | 0.35 (2) | 0.061 (6) | 0.36 (2) | 0.078 (10) | 0.276 (18) | 0.096 (9) |
Zn48 | 0.36 (3) | 0.022 (7) | 0.133 (16) | −0.016 (14) | 0.190 (17) | −0.006 (9) |
I415 | 0.50 (2) | 0.067 (5) | 0.065 (4) | −0.114 (9) | 0.083 (7) | −0.023 (4) |
I307 | 0.098 (4) | 0.183 (10) | 0.091 (6) | 0.074 (5) | −0.011 (4) | −0.032 (6) |
Zn34 | 0.146 (3) | 0.029 (4) | 0.026 (2) | 0.030 (3) | 0.0078 (19) | 0.002 (3) |
I308 | 0.288 (6) | 0.010 (3) | 0.041 (3) | −0.001 (4) | 0.016 (3) | 0.008 (2) |
I312 | 0.137 (5) | 0.053 (3) | 0.092 (3) | 0.007 (3) | 0.058 (3) | 0.013 (2) |
Zn46 | 0.077 (6) | 0.027 (4) | 0.063 (4) | 0.004 (3) | 0.024 (3) | 0.003 (2) |
I311 | 0.060 (2) | 0.036 (2) | 0.107 (3) | −0.0011 (15) | 0.0119 (19) | −0.0135 (16) |
C403 | 0.093 (16) | 0.11 (3) | 0.09 (2) | 0.037 (14) | 0.042 (14) | 0.07 (2) |
C402 | 0.093 (16) | 0.11 (3) | 0.09 (2) | 0.037 (14) | 0.042 (14) | 0.07 (2) |
C367 | 0.12 (2) | 0.039 (15) | 0.074 (19) | −0.002 (15) | 0.034 (17) | −0.031 (13) |
C366 | 0.11 (3) | 0.07 (2) | 0.10 (3) | −0.013 (19) | 0.02 (2) | −0.06 (2) |
Geometric parameters (Å, º) top I317—Zn39 | 2.544 (4) | C327—C328 | 1.39 (3) |
I304—Zn32 | 2.542 (8) | C327—C331 | 1.39 (3) |
I309—Zn35 | 2.524 (5) | C362—C370 | 1.49 (3) |
I318—Zn39 | 2.542 (4) | C364—H364 | 0.9500 |
I301—Zn31 | 2.491 (7) | C364—C365 | 1.38 (3) |
I303—Zn32 | 2.533 (7) | C355—H355 | 0.9500 |
I411—Zn36 | 2.525 (14) | C329—H329 | 0.9500 |
I310—Zn35 | 2.534 (4) | C329—C328 | 1.39 (3) |
I314—Zn37 | 2.549 (6) | C334—C326 | 1.51 (3) |
I302—Zn31 | 2.548 (6) | C334—C335 | 1.31 (3) |
I306—Zn33 | 2.560 (8) | C334—C333 | 1.35 (4) |
I305—Zn33 | 2.498 (7) | C305—H305 | 0.9500 |
I408—Zn44 | 2.535 (13) | C320—H320 | 0.9500 |
I313—Zn37 | 2.530 (7) | C320—C319 | 1.40 (3) |
I412—Zn36 | 2.555 (15) | C389—H389 | 0.9500 |
I407—Zn44 | 2.531 (13) | C389—C390 | 1.41 (3) |
I315—Zn38 | 2.529 (10) | C348—H348 | 0.9500 |
I316—Zn38 | 2.525 (12) | C348—C349 | 1.39 (3) |
Zn35—N318 | 2.105 (16) | C351—H351 | 0.9500 |
Zn35—N319 | 2.064 (15) | C351—C350 | 1.33 (3) |
Zn32—N307 | 2.059 (18) | C353—H353 | 0.9500 |
Zn32—N306 | 2.09 (2) | C397—C399 | 1.49 (3) |
Zn44—N323i | 1.97 (4) | C382—H382 | 0.9500 |
Zn44—N317 | 2.07 (2) | C382—C383 | 1.39 (3) |
Zn37—N335ii | 2.02 (2) | C337—H337 | 0.9500 |
Zn37—N329 | 2.054 (19) | C401—H401 | 0.9500 |
Zn31—N301 | 2.083 (16) | C401—C400 | 1.41 (3) |
Zn31—N311iii | 2.15 (2) | C406—C398 | 1.48 (4) |
Zn39—N305iv | 2.082 (16) | C406—C407 | 1.42 (4) |
Zn39—N336 | 2.06 (2) | C406—C405 | 1.40 (3) |
Zn36—N324 | 2.04 (2) | C319—H319 | 0.9500 |
Zn36—N325 | 2.12 (2) | C375—C376 | 1.44 (3) |
Zn33—N313 | 2.089 (17) | C375—C374 | 1.43 (3) |
Zn33—N312 | 2.05 (2) | C311—H311 | 0.9500 |
Zn38—N330 | 2.11 (2) | C311—C310 | 1.39 (3) |
Zn38—N331 | 2.08 (2) | C314—H314 | 0.9500 |
N310—C325 | 1.31 (3) | C323—H323 | 0.9500 |
N310—C326 | 1.28 (3) | C323—C322 | 1.40 (3) |
N314—C342 | 1.32 (2) | C370—C369 | 1.39 (3) |
N314—C344 | 1.38 (2) | C370—C371 | 1.37 (3) |
N320—C360 | 1.31 (2) | C365—H365 | 0.9500 |
N320—C362 | 1.36 (2) | C396—C393 | 1.47 (3) |
N309—C324 | 1.37 (2) | C340—H340 | 0.9500 |
N309—C325 | 1.32 (3) | C359—H359 | 0.9500 |
N326—C380 | 1.33 (2) | C359—C358 | 1.41 (3) |
N326—C378 | 1.35 (3) | C400—H400 | 0.9500 |
N302—C306 | 1.33 (3) | C400—C399 | 1.37 (3) |
N302—C308 | 1.39 (2) | C349—H349 | 0.9500 |
N315—C342 | 1.38 (2) | C350—H350 | 0.9500 |
N315—C343 | 1.35 (2) | O1A—H1A | 0.8400 |
N316—C343 | 1.34 (2) | O1A—C13A | 1.427 (18) |
N316—C344 | 1.34 (2) | C310—H310 | 0.9500 |
N304—C307 | 1.41 (2) | C346—H346 | 0.9500 |
N304—C308 | 1.26 (2) | C346—C347 | 1.40 (3) |
N305—C311 | 1.34 (3) | C318—H318 | 0.9500 |
N305—C312 | 1.32 (3) | C318—C317 | 1.39 (3) |
N321—C360 | 1.32 (2) | C328—H328 | 0.9500 |
N321—C361 | 1.35 (2) | C317—H317 | 0.9500 |
N313—C341 | 1.31 (3) | C335—H335 | 0.9500 |
N313—C337 | 1.29 (3) | C335—C336 | 1.37 (4) |
N313—Zn43 | 2.079 (19) | C399—C503 | 1.45 (4) |
N307—C319 | 1.37 (3) | C399—C403 | 1.45 (3) |
N307—C323 | 1.32 (3) | C7A—C4A | 1.503 (17) |
N307—Zn42 | 2.08 (2) | C7A—C8A | 1.387 (18) |
N318—C354 | 1.35 (2) | C7A—C12A | 1.400 (17) |
N318—C350 | 1.31 (3) | O2A—C8A | 1.37 (4) |
N319—C355 | 1.36 (3) | O2A—C14A | 1.434 (19) |
N319—C359 | 1.33 (3) | C4A—C3A | 1.382 (18) |
N323—C365 | 1.29 (3) | C4A—C5A | 1.399 (18) |
N323—C466 | 1.39 (4) | C376—H376 | 0.9500 |
N323—Zn34v | 2.14 (3) | C376—C377 | 1.41 (3) |
N323—Zn54v | 2.31 (12) | C390—H390 | 0.9500 |
N323—C366 | 1.39 (4) | C385—H385 | 0.9500 |
N308—C324 | 1.34 (3) | C385—C384 | 1.33 (3) |
N308—C326 | 1.37 (3) | C368—H368 | 0.9500 |
C360—C357 | 1.49 (2) | C368—C369 | 1.37 (4) |
N327—C378 | 1.37 (3) | C358—H358 | 0.9500 |
N327—C379 | 1.35 (2) | C313—H313 | 0.9500 |
N328—C380 | 1.29 (2) | C313—C312 | 1.40 (3) |
N328—C379 | 1.36 (2) | C302—H302 | 0.9500 |
N303—C307 | 1.32 (2) | C302—C301 | 1.39 (3) |
N303—C306 | 1.32 (3) | C393—C392 | 1.39 (4) |
N330—C390 | 1.35 (3) | C393—C394 | 1.39 (4) |
N330—C386 | 1.32 (3) | C312—H312 | 0.9500 |
N330—Zn48 | 2.09 (2) | C333—H333 | 0.9500 |
N330—Zn58 | 2.20 (10) | C333—C332 | 1.44 (4) |
N324—C368 | 1.34 (3) | C404—H404 | 0.9500 |
N324—C372 | 1.29 (4) | C404—C405 | 1.36 (4) |
N324—Zn46 | 2.06 (2) | C377—H377 | 0.9500 |
N306—C314 | 1.35 (3) | C384—H384 | 0.9500 |
N306—C318 | 1.35 (3) | C3A—H3A | 0.9500 |
N306—Zn42 | 2.01 (2) | C3A—C2A | 1.394 (18) |
N333—C397 | 1.33 (3) | C2A—H2A | 0.9500 |
N333—C396 | 1.36 (3) | C2A—C1A | 1.392 (18) |
N335—C401 | 1.31 (3) | C5A—C13A | 1.509 (19) |
N335—C502 | 1.34 (4) | C5A—C6A | 1.397 (19) |
N335—Zn47iii | 2.19 (4) | O3A—C12A | 1.36 (3) |
N335—C402 | 1.34 (4) | O3A—C15A | 1.436 (19) |
N301—C305 | 1.33 (2) | C331—H331 | 0.9500 |
N301—C301 | 1.28 (3) | C331—C330 | 1.44 (3) |
N301—Zn41 | 2.10 (2) | C347—H347 | 0.9500 |
N325—C377 | 1.31 (3) | C374—H374 | 0.9500 |
N325—C373 | 1.29 (3) | C374—C373 | 1.42 (3) |
N325—Zn46 | 2.11 (2) | C392—H392 | 0.9500 |
N312—C336 | 1.32 (4) | C392—C391 | 1.39 (3) |
N312—C332 | 1.24 (4) | C336—H336 | 0.9500 |
N312—Zn43 | 2.09 (3) | C369—H369 | 0.9500 |
C321—C324 | 1.46 (3) | C383—H383 | 0.9500 |
C321—C320 | 1.30 (3) | C373—H373 | 0.9500 |
C321—C322 | 1.41 (3) | C322—H322 | 0.9500 |
C345—C343 | 1.47 (2) | C8A—C9A | 1.392 (17) |
C345—C349 | 1.37 (3) | C467—H467 | 0.9500 |
C345—C346 | 1.34 (3) | C467—C466 | 1.38 (4) |
N322—C361 | 1.31 (3) | C387—H387 | 0.9500 |
N322—C362 | 1.33 (2) | C387—C386 | 1.39 (4) |
N332—C398 | 1.37 (3) | C11A—H11A | 0.9500 |
N332—C396 | 1.30 (3) | C11A—C12A | 1.391 (18) |
C363—C361 | 1.49 (2) | C11A—C10A | 1.384 (18) |
C363—C364 | 1.30 (3) | C301—H301 | 0.9500 |
C363—C467 | 1.43 (3) | C372—H372 | 0.9500 |
C363—C367 | 1.43 (3) | C372—C371 | 1.41 (4) |
C342—C339 | 1.49 (2) | C408—H408 | 0.9500 |
C381—C379 | 1.47 (3) | C408—C407 | 1.39 (4) |
C381—C382 | 1.38 (3) | C371—H371 | 0.9500 |
C381—C385 | 1.42 (3) | C407—H407 | 0.9500 |
C307—C309 | 1.46 (2) | C466—H466 | 0.9500 |
C309—C310 | 1.39 (3) | C502—H502 | 0.9500 |
C309—C313 | 1.37 (3) | C502—C503 | 1.37 (4) |
N311—C329 | 1.33 (3) | C391—H391 | 0.9500 |
N311—C330 | 1.29 (3) | C395—H395 | 0.9500 |
N311—Zn41ii | 1.82 (2) | C395—C394 | 1.42 (4) |
N317—C348 | 1.30 (3) | C332—H332 | 0.9500 |
N317—C347 | 1.35 (3) | C330—H330 | 0.9500 |
N317—Zn34 | 2.063 (19) | C330—Zn41ii | 2.59 (3) |
N317—Zn54 | 1.96 (11) | C394—H394 | 0.9500 |
N329—C384 | 1.34 (3) | C386—H386 | 0.9500 |
N329—C383 | 1.35 (3) | C1A—H1AA | 0.9500 |
N329—Zn47 | 2.06 (2) | C1A—C6A | 1.387 (18) |
N336—C404 | 1.37 (3) | C405—H405 | 0.9500 |
N336—C408 | 1.28 (3) | C503—H503 | 0.9500 |
C352—C344 | 1.44 (2) | C9A—H9A | 0.9500 |
C352—C351 | 1.41 (2) | C9A—C10A | 1.388 (18) |
C352—C353 | 1.32 (3) | C14A—H14A | 0.9800 |
C325—C327 | 1.46 (3) | C14A—H14B | 0.9800 |
C356—H356 | 0.9500 | C14A—H14C | 0.9800 |
C356—C357 | 1.37 (3) | C10A—H10A | 0.9500 |
C356—C355 | 1.36 (3) | C13A—H13A | 0.9900 |
C338—H338 | 0.9500 | C13A—H13B | 0.9900 |
C338—C339 | 1.38 (3) | C6A—H6A | 0.9500 |
C338—C337 | 1.38 (3) | C15A—H15A | 0.9800 |
C303—C304 | 1.41 (3) | C15A—H15B | 0.9800 |
C303—C306 | 1.43 (2) | C15A—H15C | 0.9800 |
C303—C302 | 1.38 (2) | I404—Zn42 | 2.511 (12) |
C304—H304 | 0.9500 | Zn42—I403 | 2.532 (13) |
C304—C305 | 1.37 (3) | I414—Zn47 | 2.535 (16) |
C357—C358 | 1.37 (3) | Zn47—I413 | 2.522 (16) |
C380—C388 | 1.49 (2) | I401—Zn41 | 2.519 (14) |
C354—H354 | 0.9500 | Zn41—I402 | 2.577 (14) |
C354—C353 | 1.35 (3) | I405—Zn43 | 2.494 (15) |
C316—C308 | 1.48 (3) | Zn43—I406 | 2.538 (15) |
C316—C315 | 1.45 (3) | I416—Zn48 | 2.523 (15) |
C316—C317 | 1.36 (3) | Zn48—I415 | 2.542 (15) |
N334—C397 | 1.29 (3) | I307—Zn34 | 2.524 (10) |
N334—C398 | 1.31 (3) | Zn34—I308 | 2.527 (10) |
C378—C375 | 1.45 (3) | I312—Zn46 | 2.547 (7) |
C388—C389 | 1.34 (3) | Zn46—I311 | 2.542 (8) |
C388—C387 | 1.42 (3) | I507—Zn54 | 2.46 (6) |
N331—C391 | 1.34 (4) | I508—Zn54 | 2.46 (6) |
N331—C395 | 1.32 (4) | Zn58—I515 | 2.54 (5) |
N331—Zn48 | 2.09 (2) | Zn58—I516 | 2.54 (5) |
N331—Zn58 | 2.28 (10) | C403—H403 | 0.9500 |
C315—H315 | 0.9500 | C403—C402 | 1.37 (4) |
C315—C314 | 1.30 (3) | C402—H402 | 0.9500 |
C339—C340 | 1.35 (3) | C367—H367 | 0.9500 |
C341—H341 | 0.9500 | C367—C366 | 1.39 (4) |
C341—C340 | 1.38 (2) | C366—H366 | 0.9500 |
| | | |
I309—Zn35—I310 | 125.82 (13) | N307—C319—H319 | 119.4 |
N318—Zn35—I309 | 104.2 (6) | C320—C319—H319 | 119.4 |
N318—Zn35—I310 | 107.9 (6) | N332—C398—C406 | 117 (2) |
N319—Zn35—I309 | 109.4 (6) | N334—C398—N332 | 124 (2) |
N319—Zn35—I310 | 106.9 (5) | N334—C398—C406 | 119 (2) |
N319—Zn35—N318 | 99.5 (6) | C376—C375—C378 | 119 (2) |
I303—Zn32—I304 | 124.2 (3) | C374—C375—C378 | 124 (2) |
N307—Zn32—I304 | 106.4 (6) | C374—C375—C376 | 116 (2) |
N307—Zn32—I303 | 107.0 (6) | N305—C311—H311 | 120.8 |
N307—Zn32—N306 | 101.8 (7) | N305—C311—C310 | 118 (2) |
N306—Zn32—I304 | 108.0 (7) | C310—C311—H311 | 120.8 |
N306—Zn32—I303 | 107.3 (7) | N306—C314—H314 | 118.5 |
I407—Zn44—I408 | 125.7 (12) | C315—C314—N306 | 123 (2) |
N323i—Zn44—I408 | 102.0 (10) | C315—C314—H314 | 118.5 |
N323i—Zn44—I407 | 109.5 (11) | N307—C323—H323 | 118.0 |
N323i—Zn44—N317 | 107.4 (12) | N307—C323—C322 | 124 (2) |
N317—Zn44—I408 | 105.1 (10) | C322—C323—H323 | 118.0 |
N317—Zn44—I407 | 105.9 (10) | N310—C326—N308 | 126 (2) |
I313—Zn37—I314 | 124.3 (5) | N310—C326—C334 | 119 (2) |
N335ii—Zn37—I314 | 104.7 (7) | N308—C326—C334 | 115.0 (19) |
N335ii—Zn37—I313 | 108.3 (7) | C369—C370—C362 | 120.1 (19) |
N335ii—Zn37—N329 | 104.0 (9) | C371—C370—C362 | 120 (2) |
N329—Zn37—I314 | 106.3 (6) | C371—C370—C369 | 120 (2) |
N329—Zn37—I313 | 107.3 (7) | N323—C365—C364 | 122 (3) |
I301—Zn31—I302 | 128.4 (3) | N323—C365—H365 | 118.8 |
N301—Zn31—I301 | 105.9 (7) | C364—C365—H365 | 118.8 |
N301—Zn31—I302 | 109.1 (7) | N333—C396—C393 | 117 (2) |
N301—Zn31—N311iii | 94.6 (7) | N332—C396—N333 | 126 (2) |
N311iii—Zn31—I301 | 110.5 (6) | N332—C396—C393 | 117 (2) |
N311iii—Zn31—I302 | 103.2 (6) | C339—C340—C341 | 117 (2) |
I318—Zn39—I317 | 121.22 (14) | C339—C340—H340 | 121.3 |
N305iv—Zn39—I317 | 111.2 (6) | C341—C340—H340 | 121.3 |
N305iv—Zn39—I318 | 105.9 (6) | N319—C359—H359 | 119.1 |
N336—Zn39—I317 | 106.8 (6) | N319—C359—C358 | 122 (2) |
N336—Zn39—I318 | 108.2 (6) | C358—C359—H359 | 119.1 |
N336—Zn39—N305iv | 101.8 (8) | C401—C400—H400 | 119.7 |
I411—Zn36—I412 | 123.7 (7) | C399—C400—C401 | 121 (2) |
N324—Zn36—I411 | 108.7 (9) | C399—C400—H400 | 119.7 |
N324—Zn36—I412 | 105.0 (9) | C345—C349—C348 | 120 (2) |
N324—Zn36—N325 | 102.2 (9) | C345—C349—H349 | 120.2 |
N325—Zn36—I411 | 111.3 (9) | C348—C349—H349 | 120.2 |
N325—Zn36—I412 | 103.9 (8) | N318—C350—C351 | 122.2 (19) |
I305—Zn33—I306 | 121.5 (3) | N318—C350—H350 | 118.9 |
N313—Zn33—I306 | 105.9 (6) | C351—C350—H350 | 118.9 |
N313—Zn33—I305 | 112.0 (6) | C13A—O1A—H1A | 109.5 |
N312—Zn33—I306 | 103.8 (7) | C309—C310—C311 | 123 (2) |
N312—Zn33—I305 | 109.5 (7) | C309—C310—H310 | 118.3 |
N312—Zn33—N313 | 102.3 (8) | C311—C310—H310 | 118.3 |
I316—Zn38—I315 | 127.1 (5) | C345—C346—H346 | 119.6 |
N330—Zn38—I315 | 105.2 (8) | C345—C346—C347 | 121 (2) |
N330—Zn38—I316 | 107.8 (7) | C347—C346—H346 | 119.6 |
N331—Zn38—I315 | 110.7 (9) | N306—C318—H318 | 119.3 |
N331—Zn38—I316 | 104.5 (8) | N306—C318—C317 | 121.3 (19) |
N331—Zn38—N330 | 97.7 (8) | C317—C318—H318 | 119.3 |
C326—N310—C325 | 114.6 (19) | C327—C328—H328 | 121.1 |
C342—N314—C344 | 115.7 (13) | C329—C328—C327 | 118 (2) |
C360—N320—C362 | 114.4 (15) | C329—C328—H328 | 121.1 |
C325—N309—C324 | 114.2 (19) | C316—C317—C318 | 121 (2) |
C380—N326—C378 | 115.0 (17) | C316—C317—H317 | 119.3 |
C306—N302—C308 | 116.0 (16) | C318—C317—H317 | 119.3 |
C343—N315—C342 | 116.1 (14) | C334—C335—H335 | 119.1 |
C343—N316—C344 | 116.0 (15) | C334—C335—C336 | 122 (3) |
C308—N304—C307 | 115.0 (16) | C336—C335—H335 | 119.1 |
C311—N305—Zn39vi | 116.7 (15) | C400—C399—C397 | 123 (2) |
C312—N305—Zn39vi | 123.8 (14) | C400—C399—C503 | 112 (4) |
C312—N305—C311 | 119.4 (18) | C400—C399—C403 | 118 (2) |
C360—N321—C361 | 112.7 (18) | C503—C399—C397 | 120 (3) |
C341—N313—Zn33 | 125.1 (14) | C403—C399—C397 | 118 (2) |
C341—N313—Zn43 | 112.4 (15) | C8A—C7A—C4A | 120 (2) |
C337—N313—Zn33 | 118.6 (15) | C8A—C7A—C12A | 118.7 (17) |
C337—N313—C341 | 116.3 (18) | C12A—C7A—C4A | 121 (2) |
C337—N313—Zn43 | 131.2 (16) | C8A—O2A—C14A | 117 (3) |
C319—N307—Zn32 | 123.7 (16) | C3A—C4A—C7A | 120 (2) |
C319—N307—Zn42 | 118.4 (17) | C3A—C4A—C5A | 120.8 (19) |
C323—N307—Zn32 | 119.1 (13) | C5A—C4A—C7A | 119 (2) |
C323—N307—C319 | 117.2 (19) | C375—C376—H376 | 120.8 |
C323—N307—Zn42 | 124.3 (14) | C377—C376—C375 | 118 (2) |
C354—N318—Zn35 | 120.5 (13) | C377—C376—H376 | 120.8 |
C350—N318—Zn35 | 120.6 (13) | N330—C390—C389 | 117 (2) |
C350—N318—C354 | 118.7 (17) | N330—C390—H390 | 121.5 |
C355—N319—Zn35 | 122.5 (16) | C389—C390—H390 | 121.5 |
C359—N319—Zn35 | 118.2 (13) | C381—C385—H385 | 119.3 |
C359—N319—C355 | 119.3 (17) | C384—C385—C381 | 121 (2) |
Zn44v—N323—Zn54v | 21.3 (11) | C384—C385—H385 | 119.3 |
C365—N323—Zn44v | 123 (2) | N324—C368—H368 | 117.8 |
C365—N323—C466 | 105 (6) | N324—C368—C369 | 124 (3) |
C365—N323—Zn34v | 124.7 (19) | C369—C368—H368 | 117.8 |
C365—N323—Zn54v | 144 (2) | C357—C358—C359 | 119 (2) |
C365—N323—C366 | 118 (2) | C357—C358—H358 | 120.7 |
C466—N323—Zn44v | 121 (2) | C359—C358—H358 | 120.7 |
C466—N323—Zn34v | 118 (2) | C309—C313—H313 | 120.7 |
C466—N323—Zn54v | 103 (3) | C309—C313—C312 | 119 (2) |
Zn34v—N323—Zn54v | 19.1 (11) | C312—C313—H313 | 120.7 |
C366—N323—Zn54v | 97.7 (19) | C303—C302—H302 | 120.8 |
C324—N308—C326 | 114.9 (17) | C303—C302—C301 | 118.4 (18) |
N320—C360—N321 | 126.9 (15) | C301—C302—H302 | 120.8 |
N320—C360—C357 | 116.8 (15) | C392—C393—C396 | 123 (2) |
N321—C360—C357 | 116.2 (18) | C392—C393—C394 | 116 (2) |
C379—N327—C378 | 112.7 (17) | C394—C393—C396 | 121 (3) |
C380—N328—C379 | 116.8 (17) | N305—C312—C313 | 124 (2) |
C307—N303—C306 | 118.8 (18) | N305—C312—H312 | 118.1 |
C390—N330—Zn38 | 121.5 (15) | C313—C312—H312 | 118.1 |
C390—N330—Zn48 | 117.7 (15) | C334—C333—H333 | 120.8 |
C390—N330—Zn58 | 105 (3) | C334—C333—C332 | 118 (3) |
C386—N330—Zn38 | 116.7 (17) | C332—C333—H333 | 120.8 |
C386—N330—C390 | 121 (2) | N336—C404—H404 | 118.7 |
C386—N330—Zn48 | 121.2 (17) | C405—C404—N336 | 123 (3) |
C386—N330—Zn58 | 128 (3) | C405—C404—H404 | 118.7 |
C368—N324—Zn36 | 119.4 (18) | N325—C377—C376 | 121 (3) |
C368—N324—Zn46 | 125.8 (18) | N325—C377—H377 | 119.3 |
C372—N324—Zn36 | 125 (2) | C376—C377—H377 | 119.3 |
C372—N324—C368 | 116 (2) | N329—C384—H384 | 118.8 |
C372—N324—Zn46 | 118 (2) | C385—C384—N329 | 122 (2) |
C314—N306—Zn32 | 121.8 (15) | C385—C384—H384 | 118.8 |
C314—N306—Zn42 | 125.6 (15) | C4A—C3A—H3A | 119.5 |
C318—N306—Zn32 | 120.1 (15) | C4A—C3A—C2A | 121 (2) |
C318—N306—C314 | 117.9 (19) | C2A—C3A—H3A | 119.5 |
C318—N306—Zn42 | 115.8 (15) | C3A—C2A—H2A | 120.6 |
C397—N333—C396 | 112 (2) | C1A—C2A—C3A | 119 (2) |
Zn37iii—N335—Zn47iii | 2.2 (7) | C1A—C2A—H2A | 120.6 |
C401—N335—Zn37iii | 123.0 (18) | C4A—C5A—C13A | 121 (2) |
C401—N335—C502 | 111 (5) | C6A—C5A—C4A | 118 (2) |
C401—N335—Zn47iii | 120.8 (19) | C6A—C5A—C13A | 121 (2) |
C401—N335—C402 | 122 (2) | C12A—O3A—C15A | 117 (3) |
C502—N335—Zn37iii | 116 (2) | C327—C331—H331 | 119.7 |
C502—N335—Zn47iii | 117 (2) | C327—C331—C330 | 121 (3) |
C305—N301—Zn31 | 122.7 (14) | C330—C331—H331 | 119.7 |
C305—N301—Zn41 | 128.2 (14) | N317—C347—C346 | 121 (2) |
C301—N301—Zn31 | 119.9 (15) | N317—C347—H347 | 119.4 |
C301—N301—C305 | 116.1 (17) | C346—C347—H347 | 119.4 |
C301—N301—Zn41 | 115.7 (15) | C375—C374—H374 | 120.5 |
C377—N325—Zn36 | 121 (2) | C373—C374—C375 | 119 (2) |
C377—N325—Zn46 | 113 (2) | C373—C374—H374 | 120.5 |
C373—N325—Zn36 | 115.8 (16) | C393—C392—H392 | 117.8 |
C373—N325—C377 | 123 (2) | C393—C392—C391 | 124 (3) |
C373—N325—Zn46 | 123.1 (15) | C391—C392—H392 | 117.8 |
C336—N312—Zn33 | 121.3 (19) | N312—C336—C335 | 123 (3) |
C336—N312—Zn43 | 132 (2) | N312—C336—H336 | 118.3 |
C332—N312—Zn33 | 123 (2) | C335—C336—H336 | 118.3 |
C332—N312—C336 | 116 (3) | C370—C369—H369 | 121.1 |
C332—N312—Zn43 | 112 (2) | C368—C369—C370 | 118 (2) |
C320—C321—C324 | 121.8 (17) | C368—C369—H369 | 121.1 |
C320—C321—C322 | 121 (2) | N329—C383—C382 | 124 (2) |
C322—C321—C324 | 117 (2) | N329—C383—H383 | 117.9 |
C349—C345—C343 | 119.0 (18) | C382—C383—H383 | 117.9 |
C346—C345—C343 | 123.5 (18) | N325—C373—C374 | 121 (2) |
C346—C345—C349 | 117.6 (19) | N325—C373—H373 | 119.4 |
C361—N322—C362 | 114.1 (17) | C374—C373—H373 | 119.4 |
C396—N332—C398 | 114 (2) | C321—C322—H322 | 121.9 |
C364—C363—C361 | 124.6 (18) | C323—C322—C321 | 116 (2) |
C364—C363—C467 | 104 (5) | C323—C322—H322 | 121.9 |
C364—C363—C367 | 118 (2) | C7A—C8A—C9A | 120.5 (19) |
C467—C363—C361 | 119 (3) | O2A—C8A—C7A | 115.9 (19) |
C367—C363—C361 | 117 (2) | O2A—C8A—C9A | 124 (2) |
N309—C324—C321 | 117.7 (19) | C363—C467—H467 | 120.6 |
N308—C324—N309 | 122.4 (17) | C466—C467—C363 | 119 (4) |
N308—C324—C321 | 119.9 (16) | C466—C467—H467 | 120.6 |
N314—C342—N315 | 123.7 (16) | C388—C387—H387 | 123.0 |
N314—C342—C339 | 118.3 (14) | C386—C387—C388 | 114 (2) |
N315—C342—C339 | 117.7 (15) | C386—C387—H387 | 123.0 |
C382—C381—C379 | 122.0 (19) | C12A—C11A—H11A | 119.6 |
C382—C381—C385 | 117 (2) | C10A—C11A—H11A | 119.6 |
C385—C381—C379 | 120.9 (18) | C10A—C11A—C12A | 121 (2) |
N304—C307—C309 | 116.9 (16) | N301—C301—C302 | 125 (2) |
N303—C307—N304 | 122.3 (17) | N301—C301—H301 | 117.3 |
N303—C307—C309 | 120.5 (18) | C302—C301—H301 | 117.3 |
C310—C309—C307 | 117.7 (17) | N324—C372—H372 | 117.0 |
C313—C309—C307 | 126.1 (19) | N324—C372—C371 | 126 (3) |
C313—C309—C310 | 116.1 (18) | C371—C372—H372 | 117.0 |
N321—C361—C363 | 115.1 (19) | N336—C408—H408 | 118.4 |
N322—C361—N321 | 127.1 (17) | N336—C408—C407 | 123 (2) |
N322—C361—C363 | 117.8 (18) | C407—C408—H408 | 118.4 |
C329—N311—Zn31ii | 122.8 (19) | C370—C371—C372 | 116 (3) |
C329—N311—Zn41ii | 131 (2) | C370—C371—H371 | 121.9 |
C330—N311—Zn31ii | 120.3 (15) | C372—C371—H371 | 121.9 |
C330—N311—C329 | 117 (2) | C406—C407—H407 | 120.1 |
C330—N311—Zn41ii | 111.6 (17) | C408—C407—C406 | 120 (2) |
C348—N317—Zn44 | 127.9 (16) | C408—C407—H407 | 120.1 |
C348—N317—C347 | 117.5 (18) | N323—C466—H466 | 120.3 |
C348—N317—Zn34 | 123.1 (15) | C467—C466—N323 | 119 (4) |
C348—N317—Zn54 | 105 (3) | C467—C466—H466 | 120.3 |
C347—N317—Zn44 | 114.6 (16) | N335—C502—H502 | 119.3 |
C347—N317—Zn34 | 119.5 (15) | N335—C502—C503 | 121 (4) |
C347—N317—Zn54 | 136 (3) | C503—C502—H502 | 119.3 |
C384—N329—Zn37 | 123.7 (16) | N331—C391—C392 | 118 (3) |
C384—N329—C383 | 117 (2) | N331—C391—H391 | 121.1 |
C384—N329—Zn47 | 122.1 (17) | C392—C391—H391 | 121.1 |
C383—N329—Zn37 | 119.0 (15) | N331—C395—H395 | 118.2 |
C383—N329—Zn47 | 120.0 (16) | N331—C395—C394 | 124 (3) |
C404—N336—Zn39 | 121.4 (18) | C394—C395—H395 | 118.2 |
C408—N336—Zn39 | 119 (2) | N312—C332—C333 | 124 (3) |
C408—N336—C404 | 118 (3) | N312—C332—H332 | 117.9 |
C351—C352—C344 | 121.3 (17) | C333—C332—H332 | 117.9 |
C353—C352—C344 | 123.6 (17) | N311—C330—C331 | 122 (2) |
C353—C352—C351 | 115.0 (16) | N311—C330—H330 | 119.0 |
N310—C325—N309 | 127.7 (19) | N311—C330—Zn41ii | 40.8 (11) |
N310—C325—C327 | 115.9 (18) | C331—C330—H330 | 119.0 |
N309—C325—C327 | 116 (2) | C331—C330—Zn41ii | 163 (2) |
C357—C356—H356 | 118.6 | Zn41ii—C330—H330 | 78.3 |
C355—C356—H356 | 118.6 | C393—C394—C395 | 117 (3) |
C355—C356—C357 | 123 (2) | C393—C394—H394 | 121.3 |
C339—C338—H338 | 122.2 | C395—C394—H394 | 121.3 |
C337—C338—H338 | 122.2 | N330—C386—C387 | 125 (2) |
C337—C338—C339 | 116 (2) | N330—C386—H386 | 117.5 |
C304—C303—C306 | 121.0 (17) | C387—C386—H386 | 117.5 |
C302—C303—C304 | 117.3 (17) | C2A—C1A—H1AA | 119.9 |
C302—C303—C306 | 121.7 (17) | C6A—C1A—C2A | 120 (2) |
C303—C304—H304 | 121.3 | C6A—C1A—H1AA | 119.9 |
C305—C304—C303 | 117.4 (17) | C406—C405—H405 | 120.3 |
C305—C304—H304 | 121.3 | C404—C405—C406 | 119 (3) |
C356—C357—C360 | 121.5 (17) | C404—C405—H405 | 120.3 |
C358—C357—C360 | 121 (2) | C399—C503—H503 | 121.6 |
C358—C357—C356 | 118 (2) | C502—C503—C399 | 117 (4) |
N326—C380—C388 | 115.7 (17) | C502—C503—H503 | 121.6 |
N328—C380—N326 | 125.2 (18) | O3A—C12A—C7A | 116 (2) |
N328—C380—C388 | 119.0 (17) | O3A—C12A—C11A | 124 (2) |
N318—C354—H354 | 120.2 | C11A—C12A—C7A | 120 (2) |
N318—C354—C353 | 119.6 (19) | C8A—C9A—H9A | 119.6 |
C353—C354—H354 | 120.2 | C10A—C9A—C8A | 121 (2) |
C315—C316—C308 | 123.4 (16) | C10A—C9A—H9A | 119.6 |
C317—C316—C308 | 122.1 (18) | O2A—C14A—H14A | 109.5 |
C317—C316—C315 | 114.5 (19) | O2A—C14A—H14B | 109.5 |
C397—N334—C398 | 116 (2) | O2A—C14A—H14C | 109.5 |
N326—C378—N327 | 125.2 (18) | H14A—C14A—H14B | 109.5 |
N326—C378—C375 | 118 (2) | H14A—C14A—H14C | 109.5 |
N327—C378—C375 | 116.8 (19) | H14B—C14A—H14C | 109.5 |
N302—C306—C303 | 121.8 (18) | C11A—C10A—C9A | 119 (2) |
N303—C306—N302 | 122.3 (18) | C11A—C10A—H10A | 120.6 |
N303—C306—C303 | 115.9 (18) | C9A—C10A—H10A | 120.6 |
N302—C308—C316 | 115.4 (15) | O1A—C13A—C5A | 113 (2) |
N304—C308—N302 | 125.6 (18) | O1A—C13A—H13A | 108.9 |
N304—C308—C316 | 119.1 (17) | O1A—C13A—H13B | 108.9 |
C389—C388—C380 | 122 (2) | C5A—C13A—H13A | 108.9 |
C389—C388—C387 | 121 (2) | C5A—C13A—H13B | 108.9 |
C387—C388—C380 | 116.5 (17) | H13A—C13A—H13B | 107.7 |
N315—C343—C345 | 116.5 (15) | C5A—C6A—H6A | 119.3 |
N316—C343—N315 | 124.4 (15) | C1A—C6A—C5A | 121 (2) |
N316—C343—C345 | 119.1 (15) | C1A—C6A—H6A | 119.3 |
C391—N331—Zn38 | 116 (2) | O3A—C15A—H15A | 109.5 |
C391—N331—Zn48 | 124 (2) | O3A—C15A—H15B | 109.5 |
C391—N331—Zn58 | 151 (3) | O3A—C15A—H15C | 109.5 |
C395—N331—Zn38 | 123 (2) | H15A—C15A—H15B | 109.5 |
C395—N331—C391 | 120 (2) | H15A—C15A—H15C | 109.5 |
C395—N331—Zn48 | 115 (2) | H15B—C15A—H15C | 109.5 |
C395—N331—Zn58 | 87 (2) | N307—Zn42—I404 | 105.7 (8) |
C316—C315—H315 | 119.1 | N307—Zn42—I403 | 109.0 (7) |
C314—C315—C316 | 122 (2) | N306—Zn42—N307 | 103.7 (9) |
C314—C315—H315 | 119.1 | N306—Zn42—I404 | 101.1 (8) |
C338—C339—C342 | 119.7 (16) | N306—Zn42—I403 | 110.6 (9) |
C340—C339—C342 | 120.2 (17) | I404—Zn42—I403 | 124.8 (7) |
C340—C339—C338 | 120.1 (17) | N335ii—Zn47—I414 | 109.0 (11) |
N313—C341—H341 | 117.9 | N335ii—Zn47—I413 | 107.9 (11) |
N313—C341—C340 | 124 (2) | N329—Zn47—N335ii | 98.1 (12) |
C340—C341—H341 | 117.9 | N329—Zn47—I414 | 107.4 (10) |
N314—C344—C352 | 119.3 (14) | N329—Zn47—I413 | 107.3 (11) |
N316—C344—N314 | 124.0 (15) | I413—Zn47—I414 | 124.0 (11) |
N316—C344—C352 | 116.5 (16) | N301—Zn41—C330iii | 101.7 (11) |
C328—C327—C325 | 121.9 (19) | N301—Zn41—I401 | 100.9 (9) |
C328—C327—C331 | 116 (2) | N301—Zn41—I402 | 107.4 (10) |
C331—C327—C325 | 122 (2) | N311iii—Zn41—N301 | 104.7 (10) |
N327—C379—N328 | 124.6 (18) | N311iii—Zn41—C330iii | 27.6 (9) |
N327—C379—C381 | 117.9 (17) | N311iii—Zn41—I401 | 102.9 (11) |
N328—C379—C381 | 117.5 (17) | N311iii—Zn41—I402 | 110.5 (10) |
N320—C362—C370 | 118.8 (17) | I401—Zn41—I402 | 128.1 (8) |
N322—C362—N320 | 124 (2) | N313—Zn43—N312 | 101.3 (9) |
N322—C362—C370 | 116.8 (17) | N313—Zn43—I405 | 104.2 (8) |
C363—C364—H364 | 119.0 | N313—Zn43—I406 | 110.3 (9) |
C363—C364—C365 | 122 (2) | N312—Zn43—I405 | 101.5 (9) |
C365—C364—H364 | 119.0 | N312—Zn43—I406 | 118.9 (10) |
N319—C355—C356 | 119 (2) | I405—Zn43—I406 | 118.4 (7) |
N319—C355—H355 | 120.3 | N330—Zn48—N331 | 98.2 (8) |
C356—C355—H355 | 120.3 | N330—Zn48—I416 | 109.3 (9) |
N311—C329—H329 | 116.7 | N330—Zn48—I415 | 102.4 (8) |
N311—C329—C328 | 127 (3) | N331—Zn48—I416 | 106.1 (10) |
C328—C329—H329 | 116.7 | N331—Zn48—I415 | 108.7 (10) |
C335—C334—C326 | 123 (2) | I416—Zn48—I415 | 128.2 (6) |
C335—C334—C333 | 116 (3) | N323i—Zn34—I307 | 106.0 (8) |
C333—C334—C326 | 120 (2) | N323i—Zn34—I308 | 109.4 (8) |
N301—C305—C304 | 125.5 (18) | N317—Zn34—N323i | 101.4 (9) |
N301—C305—H305 | 117.3 | N317—Zn34—I307 | 105.5 (8) |
C304—C305—H305 | 117.3 | N317—Zn34—I308 | 108.2 (8) |
C321—C320—H320 | 120.0 | I307—Zn34—I308 | 124.0 (8) |
C321—C320—C319 | 120 (2) | N324—Zn46—N325 | 101.9 (8) |
C319—C320—H320 | 120.0 | N324—Zn46—I312 | 110.8 (7) |
C388—C389—H389 | 119.0 | N324—Zn46—I311 | 103.5 (7) |
C388—C389—C390 | 122 (2) | N325—Zn46—I312 | 106.5 (7) |
C390—C389—H389 | 119.0 | N325—Zn46—I311 | 110.5 (6) |
N317—C348—H348 | 118.3 | I311—Zn46—I312 | 122.0 (3) |
N317—C348—C349 | 123 (2) | N323i—Zn54—I507 | 95 (3) |
C349—C348—H348 | 118.3 | N323i—Zn54—I508 | 105 (4) |
C352—C351—H351 | 119.6 | N317—Zn54—N323i | 99 (5) |
C350—C351—C352 | 120.8 (18) | N317—Zn54—I507 | 96 (3) |
C350—C351—H351 | 119.6 | N317—Zn54—I508 | 128 (4) |
C352—C353—C354 | 123.5 (18) | I507—Zn54—I508 | 127 (5) |
C352—C353—H353 | 118.2 | N330—Zn58—N331 | 90 (3) |
C354—C353—H353 | 118.2 | N330—Zn58—I515 | 96 (2) |
N333—C397—C399 | 114 (2) | N330—Zn58—I516 | 117 (3) |
N334—C397—N333 | 127 (2) | N331—Zn58—I515 | 88.0 (19) |
N334—C397—C399 | 118.3 (19) | N331—Zn58—I516 | 133 (4) |
C381—C382—H382 | 121.2 | I515—Zn58—I516 | 123 (4) |
C381—C382—C383 | 118 (2) | C399—C403—H403 | 121.4 |
C383—C382—H382 | 121.2 | C402—C403—C399 | 117 (3) |
N313—C337—C338 | 126 (2) | C402—C403—H403 | 121.4 |
N313—C337—H337 | 117.1 | N335—C402—C403 | 122 (3) |
C338—C337—H337 | 117.1 | N335—C402—H402 | 118.8 |
N335—C401—H401 | 120.1 | C403—C402—H402 | 118.8 |
N335—C401—C400 | 120 (2) | C363—C367—H367 | 121.0 |
C400—C401—H401 | 120.1 | C366—C367—C363 | 118 (3) |
C407—C406—C398 | 122 (2) | C366—C367—H367 | 121.0 |
C405—C406—C398 | 121 (2) | N323—C366—H366 | 119.8 |
C405—C406—C407 | 116 (3) | C367—C366—N323 | 120 (3) |
N307—C319—C320 | 121 (2) | C367—C366—H366 | 119.8 |
| | | |
Zn35—N318—C354—C353 | 175 (2) | C355—C356—C357—C358 | −4 (3) |
Zn35—N318—C350—C351 | −178 (2) | C329—N311—C330—C331 | −3 (4) |
Zn35—N319—C355—C356 | −172.9 (14) | C329—N311—C330—Zn41ii | 173 (3) |
Zn35—N319—C359—C358 | 174.9 (19) | C334—C335—C336—N312 | −2 (6) |
Zn32—N307—C319—C320 | 173.3 (17) | C334—C333—C332—N312 | 1 (6) |
Zn32—N307—C323—C322 | −175.2 (19) | C305—N301—C301—C302 | −1 (5) |
Zn32—N306—C314—C315 | −174 (2) | C320—C321—C324—N309 | −2 (3) |
Zn32—N306—C318—C317 | 174 (2) | C320—C321—C324—N308 | 177 (2) |
Zn44v—N323—C365—C364 | −179 (2) | C320—C321—C322—C323 | −10 (4) |
Zn44v—N323—C366—C367 | 178 (3) | C389—C388—C387—C386 | 0 (4) |
Zn44—N317—C348—C349 | −176 (2) | C348—N317—C347—C346 | −4 (4) |
Zn44—N317—C347—C346 | 178 (2) | C351—C352—C344—N314 | 4 (3) |
Zn37iii—N335—C401—C400 | 179.8 (17) | C351—C352—C344—N316 | −179 (2) |
Zn37iii—N335—C502—C503 | −169 (9) | C351—C352—C353—C354 | −3 (4) |
Zn37—N329—C384—C385 | 177 (2) | C353—C352—C344—N314 | −176 (2) |
Zn37—N329—C383—C382 | −178 (2) | C353—C352—C344—N316 | 1 (3) |
Zn31—N301—C305—C304 | 166 (2) | C353—C352—C351—C350 | 0 (4) |
Zn31—N301—C301—C302 | −168 (3) | C397—N333—C396—N332 | 8 (3) |
Zn31ii—N311—C329—C328 | 171.7 (19) | C397—N333—C396—C393 | −172 (2) |
Zn31ii—N311—C330—C331 | −176 (2) | C397—N334—C398—N332 | −1 (4) |
Zn39vi—N305—C311—C310 | −178 (2) | C397—N334—C398—C406 | −176 (2) |
Zn39vi—N305—C312—C313 | −179 (2) | C397—C399—C503—C502 | −175 (8) |
Zn39—N336—C404—C405 | −170 (3) | C397—C399—C403—C402 | 178 (4) |
Zn39—N336—C408—C407 | 176 (3) | C382—C381—C379—N327 | −2 (3) |
Zn36—N324—C368—C369 | −180 (3) | C382—C381—C379—N328 | 180 (2) |
Zn36—N324—C372—C371 | 179 (3) | C382—C381—C385—C384 | 0 (4) |
Zn36—N325—C377—C376 | 180 (2) | C337—N313—C341—C340 | 0 (4) |
Zn36—N325—C373—C374 | 176 (2) | C337—C338—C339—C342 | −173 (2) |
Zn33—N313—C341—C340 | −179.0 (19) | C337—C338—C339—C340 | 7 (4) |
Zn33—N313—C337—C338 | −174 (2) | C401—N335—C502—C503 | 45 (13) |
Zn33—N312—C336—C335 | 180 (3) | C401—N335—C402—C403 | −6 (6) |
Zn33—N312—C332—C333 | −179 (3) | C401—C400—C399—C397 | −178 (2) |
Zn38—N330—C390—C389 | −167.2 (19) | C401—C400—C399—C503 | 26 (7) |
Zn38—N330—C386—C387 | 170 (3) | C401—C400—C399—C403 | −8 (4) |
Zn38—N331—C391—C392 | 172.6 (17) | C319—N307—C323—C322 | 3 (3) |
Zn38—N331—C395—C394 | −174 (3) | C398—N332—C396—N333 | −4 (3) |
N310—C325—C327—C328 | −175.3 (19) | C398—N332—C396—C393 | 176 (2) |
N310—C325—C327—C331 | 1 (3) | C398—N334—C397—N333 | 7 (4) |
N314—C342—C339—C338 | 166 (2) | C398—N334—C397—C399 | −177 (2) |
N314—C342—C339—C340 | −13 (3) | C398—C406—C407—C408 | −175 (3) |
N320—C360—C357—C356 | 167.3 (17) | C398—C406—C405—C404 | −179 (3) |
N320—C360—C357—C358 | −11 (3) | C375—C376—C377—N325 | 4 (5) |
N320—C362—C370—C369 | 16 (3) | C375—C374—C373—N325 | 6 (4) |
N320—C362—C370—C371 | −160 (3) | C311—N305—C312—C313 | −1 (4) |
N309—C325—C327—C328 | 3 (3) | C314—N306—C318—C317 | 0 (4) |
N309—C325—C327—C331 | 180 (2) | C323—N307—C319—C320 | −5 (3) |
N326—C380—C388—C389 | −177 (2) | C326—N310—C325—N309 | −2 (3) |
N326—C380—C388—C387 | 4 (3) | C326—N310—C325—C327 | 176.3 (18) |
N326—C378—C375—C376 | 8 (4) | C326—N308—C324—N309 | 1 (3) |
N326—C378—C375—C374 | −173 (2) | C326—N308—C324—C321 | −178.2 (18) |
N315—C342—C339—C338 | −9 (3) | C326—C334—C335—C336 | 178 (3) |
N315—C342—C339—C340 | 172 (2) | C326—C334—C333—C332 | −177 (3) |
N304—C307—C309—C310 | 175 (2) | C365—N323—C466—C467 | −43 (18) |
N304—C307—C309—C313 | −5 (4) | C365—N323—C366—C367 | 9 (5) |
N305—C311—C310—C309 | −3 (4) | C396—N333—C397—N334 | −10 (4) |
N321—C360—C357—C356 | −15 (3) | C396—N333—C397—C399 | 173.8 (19) |
N321—C360—C357—C358 | 167 (2) | C396—N332—C398—N334 | 0 (3) |
N313—C341—C340—C339 | −3 (4) | C396—N332—C398—C406 | 175 (2) |
N307—C323—C322—C321 | 4 (4) | C396—C393—C392—C391 | −179 (2) |
N318—C354—C353—C352 | 3 (4) | C396—C393—C394—C395 | 177 (3) |
N319—C359—C358—C357 | −2 (4) | C359—N319—C355—C356 | 7 (3) |
C360—N320—C362—N322 | 1 (3) | C400—C399—C503—C502 | −19 (13) |
C360—N320—C362—C370 | −179.2 (16) | C400—C399—C403—C402 | 7 (6) |
C360—N321—C361—N322 | 4 (3) | C349—C345—C343—N315 | 173 (2) |
C360—N321—C361—C363 | −174.2 (16) | C349—C345—C343—N316 | −7 (3) |
C360—C357—C358—C359 | −176 (2) | C349—C345—C346—C347 | 0 (4) |
N327—C378—C375—C376 | −175 (2) | C350—N318—C354—C353 | 0 (4) |
N327—C378—C375—C374 | 4 (4) | C310—C309—C313—C312 | 3 (4) |
N328—C380—C388—C389 | 4 (3) | C346—C345—C343—N315 | −6 (3) |
N328—C380—C388—C387 | −176 (2) | C346—C345—C343—N316 | 174 (2) |
N303—C307—C309—C310 | −11 (4) | C346—C345—C349—C348 | 2 (4) |
N303—C307—C309—C313 | 169 (3) | C318—N306—C314—C315 | 0 (4) |
N324—C368—C369—C370 | 1 (6) | C328—C327—C331—C330 | −9 (4) |
N324—C372—C371—C370 | 0 (6) | C317—C316—C308—N302 | 178 (2) |
N306—C318—C317—C316 | −1 (4) | C317—C316—C308—N304 | 0 (4) |
N333—C397—C399—C400 | 11 (3) | C317—C316—C315—C314 | −2 (4) |
N333—C397—C399—C503 | 165 (8) | C335—C334—C326—N310 | −17 (4) |
N333—C397—C399—C403 | −159 (3) | C335—C334—C326—N308 | 159 (3) |
N333—C396—C393—C392 | 14 (4) | C335—C334—C333—C332 | −1 (5) |
N333—C396—C393—C394 | −167 (3) | C399—C403—C402—N335 | 0 (7) |
N335—C401—C400—C399 | 2 (4) | C7A—C4A—C3A—C2A | −176 (3) |
N335—C502—C503—C399 | −17 (17) | C7A—C4A—C5A—C13A | −1 (5) |
C321—C320—C319—N307 | −1 (4) | C7A—C4A—C5A—C6A | 177 (3) |
C345—C346—C347—N317 | 1 (5) | C7A—C8A—C9A—C10A | −3 (5) |
N322—C362—C370—C369 | −164 (2) | O2A—C8A—C9A—C10A | 177 (3) |
N322—C362—C370—C371 | 20 (3) | C4A—C7A—C8A—O2A | 0 (5) |
N332—C396—C393—C392 | −166 (2) | C4A—C7A—C8A—C9A | 179 (3) |
N332—C396—C393—C394 | 13 (4) | C4A—C7A—C12A—O3A | 2 (4) |
C363—C364—C365—N323 | 7 (4) | C4A—C7A—C12A—C11A | −177 (3) |
C363—C467—C466—N323 | 7 (24) | C4A—C3A—C2A—C1A | −2 (5) |
C363—C367—C366—N323 | −4 (5) | C4A—C5A—C13A—O1A | −159 (3) |
C324—N309—C325—N310 | 3 (3) | C4A—C5A—C6A—C1A | 1 (5) |
C324—N309—C325—C327 | −175.4 (16) | C376—C375—C374—C373 | −7 (4) |
C324—N308—C326—N310 | 0 (3) | C390—N330—C386—C387 | 0 (6) |
C324—N308—C326—C334 | −175.6 (18) | C385—C381—C379—N327 | −177 (2) |
C324—C321—C320—C319 | −177 (2) | C385—C381—C379—N328 | 4 (3) |
C324—C321—C322—C323 | 175 (2) | C385—C381—C382—C383 | −2 (4) |
C342—N314—C344—N316 | 0 (3) | C368—N324—C372—C371 | −3 (6) |
C342—N314—C344—C352 | 176 (2) | C313—C309—C310—C311 | −1 (4) |
C342—N315—C343—N316 | −2 (3) | C302—C303—C304—C305 | 1 (4) |
C342—N315—C343—C345 | 179.0 (19) | C302—C303—C306—N302 | 170 (3) |
C342—C339—C340—C341 | 178 (2) | C302—C303—C306—N303 | −10 (4) |
C381—C382—C383—N329 | 2 (4) | C393—C392—C391—N331 | 0 (4) |
C381—C385—C384—N329 | 1 (4) | C312—N305—C311—C310 | 4 (4) |
C307—N304—C308—N302 | −4 (3) | C333—C334—C326—N310 | 159 (3) |
C307—N304—C308—C316 | 175 (2) | C333—C334—C326—N308 | −24 (3) |
C307—N303—C306—N302 | −3 (4) | C333—C334—C335—C336 | 1 (5) |
C307—N303—C306—C303 | 177 (2) | C404—N336—C408—C407 | 8 (6) |
C307—C309—C310—C311 | 180 (100) | C377—N325—C373—C374 | 1 (4) |
C307—C309—C313—C312 | −177 (2) | C384—N329—C383—C382 | −1 (4) |
C309—C313—C312—N305 | −2 (4) | C3A—C4A—C5A—C13A | −179 (3) |
C361—N321—C360—N320 | −6 (3) | C3A—C4A—C5A—C6A | −2 (5) |
C361—N321—C360—C357 | 176.4 (16) | C3A—C2A—C1A—C6A | 1 (5) |
C361—N322—C362—N320 | −2 (3) | C2A—C1A—C6A—C5A | −1 (5) |
C361—N322—C362—C370 | 177.9 (17) | C5A—C4A—C3A—C2A | 2 (5) |
C361—C363—C364—C365 | 175 (2) | C331—C327—C328—C329 | 5 (3) |
C361—C363—C467—C466 | 179 (12) | C347—N317—C348—C349 | 6 (4) |
C361—C363—C367—C366 | −177 (3) | C374—C375—C376—C377 | 3 (4) |
N311—C329—C328—C327 | 0 (4) | C392—C393—C394—C395 | −3 (5) |
N317—C348—C349—C345 | −5 (4) | C336—N312—C332—C333 | −1 (5) |
N336—C404—C405—C406 | −7 (6) | C369—C370—C371—C372 | 3 (5) |
N336—C408—C407—C406 | −4 (7) | C383—N329—C384—C385 | −1 (4) |
C352—C351—C350—N318 | 3 (4) | C373—N325—C377—C376 | −6 (5) |
C325—N310—C326—N308 | 0 (3) | C322—C321—C324—N309 | 171.9 (19) |
C325—N310—C326—C334 | 176.0 (18) | C322—C321—C324—N308 | −9 (3) |
C325—N309—C324—N308 | −2 (2) | C322—C321—C320—C319 | 9 (4) |
C325—N309—C324—C321 | 176.8 (16) | C8A—C7A—C4A—C3A | −72 (4) |
C325—C327—C328—C329 | −178 (2) | C8A—C7A—C4A—C5A | 110 (4) |
C325—C327—C331—C330 | 174 (2) | C8A—C7A—C12A—O3A | 180 (3) |
C356—C357—C358—C359 | 6 (3) | C8A—C7A—C12A—C11A | 2 (5) |
C338—C339—C340—C341 | −1 (4) | C8A—C9A—C10A—C11A | 3 (6) |
C303—C304—C305—N301 | 1 (4) | C467—C363—C361—N321 | −161 (8) |
C303—C302—C301—N301 | 3 (6) | C467—C363—C361—N322 | 20 (8) |
C304—C303—C306—N302 | −8 (4) | C467—C363—C364—C365 | −44 (6) |
C304—C303—C306—N303 | 172 (2) | C387—C388—C389—C390 | 2 (4) |
C304—C303—C302—C301 | −2 (4) | C301—N301—C305—C304 | 0 (4) |
C357—C356—C355—N319 | −3 (3) | C372—N324—C368—C369 | 2 (6) |
C380—N326—C378—N327 | −7 (3) | C408—N336—C404—C405 | −2 (5) |
C380—N326—C378—C375 | 170 (2) | C371—C370—C369—C368 | −4 (5) |
C380—N328—C379—N327 | −3 (3) | C407—C406—C398—N332 | 164 (3) |
C380—N328—C379—C381 | 175.4 (19) | C407—C406—C398—N334 | −21 (4) |
C380—C388—C389—C390 | −177 (2) | C407—C406—C405—C404 | 11 (5) |
C380—C388—C387—C386 | 180 (3) | C466—N323—C365—C364 | 38 (7) |
C354—N318—C350—C351 | −3 (4) | C502—N335—C401—C400 | −37 (7) |
C316—C315—C314—N306 | 1 (4) | C391—N331—C395—C394 | −3 (5) |
N334—C397—C399—C400 | −166 (2) | C395—N331—C391—C392 | 1 (4) |
N334—C397—C399—C503 | −12 (8) | C332—N312—C336—C335 | 2 (5) |
N334—C397—C399—C403 | 24 (4) | C330—N311—C329—C328 | −1 (4) |
C378—N326—C380—N328 | 4 (3) | C394—C393—C392—C391 | 2 (4) |
C378—N326—C380—C388 | −175.0 (19) | C386—N330—C390—C389 | 3 (4) |
C378—N327—C379—N328 | 1 (3) | C405—C406—C398—N332 | −6 (4) |
C378—N327—C379—C381 | −177.9 (19) | C405—C406—C398—N334 | 169 (3) |
C378—C375—C376—C377 | −179 (3) | C405—C406—C407—C408 | −5 (6) |
C378—C375—C374—C373 | 174 (2) | C12A—C7A—C4A—C3A | 107 (4) |
C306—N302—C308—N304 | 3 (4) | C12A—C7A—C4A—C5A | −72 (4) |
C306—N302—C308—C316 | −175 (2) | C12A—C7A—C8A—O2A | −179 (3) |
C306—N303—C307—N304 | 2 (4) | C12A—C7A—C8A—C9A | 1 (5) |
C306—N303—C307—C309 | −171 (2) | C12A—C11A—C10A—C9A | 0 (6) |
C306—C303—C304—C305 | 178 (2) | C14A—O2A—C8A—C7A | −173 (3) |
C306—C303—C302—C301 | 180 (3) | C14A—O2A—C8A—C9A | 7 (5) |
C308—N302—C306—N303 | 0 (3) | C10A—C11A—C12A—C7A | −2 (6) |
C308—N302—C306—C303 | −180 (2) | C10A—C11A—C12A—O3A | −180 (3) |
C308—N304—C307—N303 | 1 (3) | C13A—C5A—C6A—C1A | 179 (3) |
C308—N304—C307—C309 | 174 (2) | C6A—C5A—C13A—O1A | 24 (5) |
C308—C316—C315—C314 | 179 (3) | C15A—O3A—C12A—C7A | −178 (4) |
C308—C316—C317—C318 | −179 (3) | C15A—O3A—C12A—C11A | 0 (5) |
C388—C389—C390—N330 | −4 (4) | Zn42—N307—C319—C320 | 171.0 (18) |
C388—C387—C386—N330 | −1 (6) | Zn42—N307—C323—C322 | −172.6 (19) |
C343—N315—C342—N314 | −2 (3) | Zn42—N306—C314—C315 | −170 (2) |
C343—N315—C342—C339 | 173 (2) | Zn42—N306—C318—C317 | 170 (2) |
C343—N316—C344—N314 | −3 (3) | Zn47iii—N335—C401—C400 | −179.9 (18) |
C343—N316—C344—C352 | −179.3 (19) | Zn47iii—N335—C402—C403 | 179 (4) |
C343—C345—C349—C348 | −177 (2) | Zn47—N329—C384—C385 | 171 (2) |
C343—C345—C346—C347 | 179 (2) | Zn47—N329—C383—C382 | −172 (3) |
N331—C395—C394—C393 | 4 (6) | Zn41—N301—C305—C304 | 180 (2) |
C315—C316—C308—N302 | −3 (3) | Zn41—N301—C301—C302 | 179 (3) |
C315—C316—C308—N304 | 179 (2) | Zn41ii—N311—C329—C328 | 170.3 (19) |
C315—C316—C317—C318 | 2 (4) | Zn41ii—N311—C330—C331 | −176 (2) |
C339—C338—C337—N313 | −10 (4) | Zn43—N313—C341—C340 | −176 (2) |
C341—N313—C337—C338 | 7 (4) | Zn43—N313—C337—C338 | −178 (2) |
C344—N314—C342—N315 | 3 (3) | Zn43—N312—C336—C335 | −171 (2) |
C344—N314—C342—C339 | −171.7 (19) | Zn43—N312—C332—C333 | 173 (3) |
C344—N316—C343—N315 | 4 (3) | Zn48—N330—C390—C389 | −175 (2) |
C344—N316—C343—C345 | −177.0 (19) | Zn48—N330—C386—C387 | 178 (3) |
C344—C352—C351—C350 | 179 (2) | Zn48—N331—C391—C392 | 172.9 (17) |
C344—C352—C353—C354 | 178 (2) | Zn48—N331—C395—C394 | −176 (3) |
C327—C331—C330—N311 | 9 (5) | Zn34v—N323—C365—C364 | 178.5 (19) |
C327—C331—C330—Zn41ii | 1 (10) | Zn34v—N323—C466—C467 | 173 (13) |
C379—N327—C378—N326 | 5 (3) | Zn34—N317—C348—C349 | −172 (2) |
C379—N327—C378—C375 | −172 (2) | Zn34—N317—C347—C346 | 175 (2) |
C379—N328—C380—N326 | 0 (3) | Zn46—N324—C368—C369 | 175 (3) |
C379—N328—C380—C388 | 179.9 (19) | Zn46—N324—C372—C371 | −177 (3) |
C379—C381—C382—C383 | −177 (2) | Zn46—N325—C377—C376 | 179 (100) |
C379—C381—C385—C384 | 176 (2) | Zn46—N325—C373—C374 | 176 (2) |
C362—N320—C360—N321 | 4 (3) | Zn54v—N323—C365—C364 | 177 (5) |
C362—N320—C360—C357 | −178.8 (15) | Zn54—N317—C348—C349 | 175 (3) |
C362—N322—C361—N321 | −1 (3) | Zn54—N317—C347—C346 | −168 (4) |
C362—N322—C361—C363 | 177.9 (17) | Zn58—N330—C390—C389 | 157 (3) |
C362—C370—C369—C368 | −180 (3) | Zn58—N330—C386—C387 | −148 (3) |
C362—C370—C371—C372 | 179 (3) | Zn58—N331—C391—C392 | 166 (6) |
C364—C363—C361—N321 | −25 (3) | Zn58—N331—C395—C394 | −176 (4) |
C364—C363—C361—N322 | 156 (2) | C402—N335—C401—C400 | 5 (5) |
C364—C363—C467—C466 | 36 (16) | C367—C363—C361—N321 | 151 (2) |
C364—C363—C367—C366 | 0 (4) | C367—C363—C361—N322 | −27 (3) |
C355—N319—C359—C358 | −5 (3) | C367—C363—C364—C365 | −2 (4) |
C355—C356—C357—C360 | 178.1 (18) | C366—N323—C365—C364 | −10 (4) |
Symmetry codes: (i) x, −y+1, z+1/2; (ii) x, −y, z+1/2; (iii) x, −y, z−1/2; (iv) x+1/2, y+1/2, z; (v) x, −y+1, z−1/2; (vi) x−1/2, y−1/2, z. |
catena-[bis(mu-2,4,6-tri(pyridin-4-yl)-1,3,5-triazine)-hexaiodo-tri-zinc cyclohexane solvate (4_1_96b)
top Crystal data top C36H24I6N12Zn3·0.289(C6H12) | F(000) = 5967 |
Mr = 1606.46 | Dx = 1.387 Mg m−3 |
Monoclinic, C2/c | Cu Kα radiation, λ = 1.54184 Å |
a = 34.4432 (11) Å | Cell parameters from 13332 reflections |
b = 15.0627 (4) Å | θ = 2.6–65.2° |
c = 30.2136 (14) Å | µ = 20.20 mm−1 |
β = 100.996 (4)° | T = 100 K |
V = 15387.3 (10) Å3 | Block, colourless |
Z = 8 | 0.22 × 0.16 × 0.07 mm |
Data collection top Rigaku 007HF diffractometer equipped with Arc)Sec VHF Varimax confocal mirrors and a UG2 goniometer and HyPix Arc-100 detector | 13871 independent reflections |
Radiation source: Rotating anode, Rigaku 007 HF | 9808 reflections with I > 2σ(I) |
Arc)Sec VHF Varimax focusing mirrors monochromator | Rint = 0.042 |
Detector resolution: 10 pixels mm-1 | θmax = 68.3°, θmin = 2.6° |
profile data from ω–scans | h = −41→41 |
Absorption correction: gaussian CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022) Numerical absorption correction based on gaussian integration over a multifaceted crystal model Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. | k = −17→17 |
Tmin = 0.056, Tmax = 0.475 | l = −35→35 |
66878 measured reflections | |
Refinement top Refinement on F2 | Primary atom site location: dual |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.090 | H-atom parameters constrained |
wR(F2) = 0.297 | w = 1/[σ2(Fo2) + (0.1591P)2 + 158.7637P] where P = (Fo2 + 2Fc2)/3 |
S = 1.05 | (Δ/σ)max < 0.001 |
13871 reflections | Δρmax = 1.43 e Å−3 |
668 parameters | Δρmin = −1.18 e Å−3 |
139 restraints | |
Special details top Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. |
Refinement. All non-hydrogen atoms for framework and guest molecules were resolved from the electron difference map (EDM). During initial structure refinement, the isotropic Uij values of the guest atoms were fixed at 0.08 and the linked occupancy allowed to refine freely. The molecular occupancy for each guest molecule was then fixed for all subsequent refinements. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
I306 | 0.38426 (14) | 1.2404 (4) | 0.4420 (2) | 0.0865 (11) | 0.69 (3) |
I305 | 0.47569 (8) | 1.1506 (2) | 0.36317 (12) | 0.0796 (12) | 0.69 (3) |
I402 | 0.1191 (2) | −0.2357 (4) | 0.5750 (3) | 0.136 (2) | 0.465 |
I403 | 0.37578 (15) | 0.6567 (3) | 0.80787 (16) | 0.1007 (11) | 0.3989 |
I401 | 0.1599 (2) | −0.0546 (8) | 0.4717 (3) | 0.139 (2) | 0.465 |
Zn33 | 0.42061 (13) | 1.1230 (3) | 0.40616 (14) | 0.0640 (19) | 0.69 (3) |
I404 | 0.27053 (12) | 0.7347 (3) | 0.70923 (15) | 0.0981 (10) | 0.3989 |
Zn41 | 0.1352 (4) | −0.0866 (9) | 0.5429 (4) | 0.103 (4) | 0.465 |
Zn42 | 0.3308 (2) | 0.6377 (5) | 0.7317 (2) | 0.0748 (16) | 0.3989 |
N303 | 0.2808 (2) | 0.0522 (5) | 0.7251 (3) | 0.068 (2) | |
N305 | 0.3791 (2) | −0.0497 (6) | 0.8601 (3) | 0.070 (2) | |
N304 | 0.3184 (3) | 0.1796 (5) | 0.7505 (3) | 0.072 (3) | |
N308 | 0.4293 (3) | 0.7771 (6) | 0.5612 (3) | 0.074 (2) | |
N310 | 0.4819 (3) | 0.7317 (5) | 0.5258 (3) | 0.072 (2) | |
N312 | 0.4372 (3) | 1.0237 (6) | 0.4529 (3) | 0.071 (2) | |
N302 | 0.2667 (3) | 0.1900 (6) | 0.6863 (3) | 0.075 (3) | |
N309 | 0.4637 (3) | 0.6454 (6) | 0.5839 (4) | 0.079 (3) | |
N311 | 0.5827 (3) | 0.4882 (7) | 0.5476 (5) | 0.095 (4) | |
C327 | 0.5187 (3) | 0.6000 (6) | 0.5513 (4) | 0.070 (3) | |
C334 | 0.4496 (3) | 0.8711 (6) | 0.5049 (4) | 0.064 (3) | |
C307 | 0.3098 (3) | 0.0940 (6) | 0.7536 (4) | 0.068 (3) | |
C336 | 0.4668 (3) | 0.9659 (7) | 0.4495 (4) | 0.069 (3) | |
H336 | 0.483435 | 0.978667 | 0.428539 | 0.083* | |
N306 | 0.3136 (4) | 0.5028 (7) | 0.7206 (5) | 0.111 (4) | |
C308 | 0.2956 (3) | 0.2254 (7) | 0.7165 (4) | 0.072 (3) | |
C326 | 0.4540 (4) | 0.7876 (7) | 0.5322 (4) | 0.073 (3) | |
N301 | 0.1723 (3) | −0.0300 (6) | 0.5982 (4) | 0.099 (4) | |
C335 | 0.4738 (3) | 0.8900 (7) | 0.4749 (4) | 0.073 (3) | |
H335 | 0.494929 | 0.851332 | 0.471755 | 0.088* | |
C311 | 0.3506 (3) | −0.0892 (7) | 0.8315 (4) | 0.080 (3) | |
H311 | 0.346381 | −0.150714 | 0.835534 | 0.096* | |
C325 | 0.4863 (3) | 0.6610 (7) | 0.5529 (4) | 0.070 (3) | |
C303 | 0.2313 (3) | 0.0567 (7) | 0.6587 (4) | 0.073 (3) | |
C306 | 0.2603 (3) | 0.1014 (6) | 0.6921 (4) | 0.069 (3) | |
C309 | 0.3335 (3) | 0.0437 (6) | 0.7912 (4) | 0.065 (3) | |
C331 | 0.5357 (4) | 0.5930 (8) | 0.5133 (5) | 0.086 (4) | |
H331 | 0.525556 | 0.627572 | 0.487368 | 0.103* | |
C324 | 0.4357 (3) | 0.7033 (7) | 0.5857 (4) | 0.073 (3) | |
C321 | 0.4098 (4) | 0.6883 (8) | 0.6181 (4) | 0.080 (3) | |
N307 | 0.3596 (5) | 0.6571 (7) | 0.6787 (5) | 0.118 (5) | |
C316 | 0.3018 (4) | 0.3216 (7) | 0.7171 (5) | 0.086 (4) | |
C310 | 0.3271 (4) | −0.0471 (7) | 0.7967 (4) | 0.085 (4) | |
H310 | 0.306902 | −0.078039 | 0.776787 | 0.102* | |
C304 | 0.2075 (4) | 0.1012 (7) | 0.6232 (5) | 0.089 (4) | |
H304 | 0.211036 | 0.162946 | 0.619065 | 0.106* | |
C330 | 0.5673 (4) | 0.5367 (8) | 0.5126 (5) | 0.085 (3) | |
H330 | 0.578079 | 0.532998 | 0.485978 | 0.102* | |
C302 | 0.2230 (4) | −0.0325 (7) | 0.6628 (5) | 0.098 (5) | |
H302 | 0.237639 | −0.066437 | 0.686836 | 0.118* | |
C332 | 0.4164 (5) | 1.0076 (9) | 0.4827 (6) | 0.099 (4) | |
H332 | 0.397001 | 1.049835 | 0.487061 | 0.119* | |
C333 | 0.4209 (5) | 0.9302 (10) | 0.5096 (5) | 0.103 (5) | |
H333 | 0.404098 | 0.919725 | 0.530615 | 0.123* | |
C305 | 0.1788 (4) | 0.0558 (8) | 0.5942 (5) | 0.098 (5) | |
H305 | 0.162991 | 0.087410 | 0.570158 | 0.118* | |
C301 | 0.1939 (4) | −0.0714 (8) | 0.6322 (6) | 0.121 (7) | |
H301 | 0.188868 | −0.132695 | 0.635897 | 0.145* | |
C320 | 0.4171 (6) | 0.6235 (11) | 0.6516 (6) | 0.117 (5) | |
H320 | 0.440380 | 0.588518 | 0.654734 | 0.140* | |
C329 | 0.5683 (6) | 0.4975 (13) | 0.5851 (7) | 0.135 (7) | |
H329 | 0.580663 | 0.465593 | 0.611148 | 0.162* | |
C315 | 0.2786 (5) | 0.3780 (8) | 0.6882 (6) | 0.121 (6) | |
H315 | 0.257586 | 0.355412 | 0.666038 | 0.145* | |
C318 | 0.3371 (7) | 0.4508 (10) | 0.7472 (8) | 0.149 (8) | |
H318 | 0.359717 | 0.474732 | 0.766408 | 0.179* | |
C313 | 0.3610 (4) | 0.0860 (9) | 0.8221 (5) | 0.111 (6) | |
H313 | 0.365267 | 0.148055 | 0.820066 | 0.133* | |
C314 | 0.2858 (6) | 0.4689 (10) | 0.6913 (8) | 0.135 (7) | |
H314 | 0.269472 | 0.507374 | 0.670783 | 0.163* | |
C312 | 0.3825 (4) | 0.0370 (7) | 0.8563 (5) | 0.108 (6) | |
H312 | 0.400865 | 0.067244 | 0.878675 | 0.129* | |
C322 | 0.3741 (7) | 0.7311 (11) | 0.6147 (7) | 0.137 (7) | |
H322 | 0.366128 | 0.771850 | 0.590623 | 0.165* | |
C317 | 0.3298 (6) | 0.3618 (9) | 0.7482 (6) | 0.130 (7) | |
H317 | 0.344933 | 0.326848 | 0.771419 | 0.157* | |
C328 | 0.5366 (5) | 0.5503 (12) | 0.5884 (6) | 0.119 (6) | |
H328 | 0.526943 | 0.553012 | 0.615774 | 0.143* | |
C323 | 0.3503 (6) | 0.7176 (10) | 0.6437 (8) | 0.126 (6) | |
H323 | 0.326328 | 0.750138 | 0.640549 | 0.151* | |
C319 | 0.3914 (6) | 0.6095 (13) | 0.6798 (7) | 0.127 (6) | |
H319 | 0.396753 | 0.562930 | 0.701366 | 0.152* | |
I302 | 0.1125 (3) | −0.2426 (4) | 0.5897 (4) | 0.169 (5) | 0.4818 |
Zn31 | 0.1281 (4) | −0.0970 (7) | 0.5531 (4) | 0.094 (3) | 0.4818 |
I301 | 0.1495 (2) | −0.0827 (9) | 0.4778 (3) | 0.163 (4) | 0.4818 |
I304 | 0.25334 (13) | 0.7190 (2) | 0.6838 (2) | 0.192 (2) | 0.5661 |
Zn32 | 0.3166 (2) | 0.6424 (4) | 0.7171 (3) | 0.139 (3) | 0.5661 |
I303 | 0.3567 (2) | 0.6754 (3) | 0.79672 (17) | 0.220 (3) | 0.5661 |
I406 | 0.3779 (5) | 1.2255 (11) | 0.4464 (4) | 0.100 (3) | 0.31 (3) |
Zn43 | 0.4188 (4) | 1.1223 (6) | 0.4062 (4) | 0.105 (8) | 0.31 (3) |
I405 | 0.4778 (3) | 1.1495 (6) | 0.3693 (5) | 0.161 (7) | 0.31 (3) |
I504 | 0.2392 (8) | 0.694 (2) | 0.6461 (8) | 0.080* | 0.035 |
I503 | 0.3426 (7) | 0.7063 (18) | 0.7633 (8) | 0.080* | 0.035 |
Zn52 | 0.3061 (11) | 0.648 (4) | 0.6888 (13) | 0.080* | 0.035 |
I502 | 0.0972 (7) | −0.2313 (17) | 0.6032 (7) | 0.080* | 0.0532 |
Zn51 | 0.121 (2) | −0.101 (5) | 0.5701 (18) | 0.080* | 0.0532 |
I501 | 0.1507 (8) | −0.0893 (16) | 0.4959 (7) | 0.080* | 0.0532 |
C2 | 0.3743 (13) | 0.004 (4) | 0.6658 (19) | 0.157 (15) | 0.2885 |
H2A | 0.374275 | 0.060404 | 0.682949 | 0.188* | 0.2885 |
H2B | 0.352591 | 0.007468 | 0.639210 | 0.188* | 0.2885 |
C3 | 0.4139 (15) | −0.005 (4) | 0.6500 (16) | 0.153 (15) | 0.2885 |
H3A | 0.418198 | 0.047426 | 0.631692 | 0.184* | 0.2885 |
H3B | 0.413496 | −0.058574 | 0.631063 | 0.184* | 0.2885 |
C4 | 0.4476 (12) | −0.012 (3) | 0.691 (2) | 0.152 (15) | 0.2885 |
H4A | 0.473446 | −0.013860 | 0.681766 | 0.183* | 0.2885 |
H4B | 0.447305 | 0.040549 | 0.711183 | 0.183* | 0.2885 |
C5 | 0.4416 (13) | −0.097 (3) | 0.7173 (18) | 0.155 (15) | 0.2885 |
H5A | 0.442583 | −0.149051 | 0.697650 | 0.186* | 0.2885 |
H5B | 0.463256 | −0.102721 | 0.743903 | 0.186* | 0.2885 |
C6 | 0.4019 (15) | −0.095 (4) | 0.7329 (15) | 0.145 (14) | 0.2885 |
H6A | 0.397359 | −0.153962 | 0.745655 | 0.174* | 0.2885 |
H6B | 0.403224 | −0.050705 | 0.757215 | 0.174* | 0.2885 |
C7 | 0.3669 (12) | −0.073 (3) | 0.6956 (16) | 0.124 (13) | 0.2885 |
H7A | 0.343789 | −0.059239 | 0.709359 | 0.149* | 0.2885 |
H7B | 0.360223 | −0.126474 | 0.676366 | 0.149* | 0.2885 |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
I306 | 0.0859 (18) | 0.0407 (15) | 0.122 (2) | 0.0052 (10) | −0.0079 (11) | 0.0049 (12) |
I305 | 0.0728 (16) | 0.0836 (14) | 0.0759 (15) | −0.0168 (13) | −0.0024 (9) | −0.0047 (9) |
I402 | 0.107 (3) | 0.053 (2) | 0.199 (4) | 0.0003 (17) | −0.098 (3) | −0.009 (2) |
I403 | 0.142 (2) | 0.0470 (13) | 0.1006 (18) | −0.0085 (13) | −0.0077 (17) | −0.0062 (11) |
I401 | 0.070 (3) | 0.193 (6) | 0.140 (3) | 0.010 (3) | −0.019 (2) | −0.081 (3) |
Zn33 | 0.059 (3) | 0.056 (4) | 0.067 (3) | −0.001 (2) | −0.012 (2) | 0.005 (2) |
I404 | 0.102 (2) | 0.0438 (13) | 0.150 (2) | 0.0131 (12) | 0.0261 (17) | 0.0175 (13) |
Zn41 | 0.067 (5) | 0.076 (4) | 0.137 (6) | 0.016 (3) | −0.053 (4) | −0.032 (4) |
Zn42 | 0.091 (3) | 0.030 (2) | 0.097 (3) | −0.006 (2) | 0.002 (3) | 0.0058 (19) |
N303 | 0.064 (5) | 0.027 (4) | 0.099 (6) | 0.006 (3) | −0.021 (4) | −0.003 (4) |
N305 | 0.060 (5) | 0.047 (4) | 0.091 (6) | 0.006 (4) | −0.016 (4) | −0.010 (4) |
N304 | 0.065 (5) | 0.025 (4) | 0.113 (7) | 0.005 (3) | −0.020 (5) | −0.008 (4) |
N308 | 0.072 (6) | 0.056 (5) | 0.082 (6) | 0.001 (4) | −0.015 (5) | 0.005 (4) |
N310 | 0.072 (5) | 0.043 (4) | 0.084 (6) | 0.010 (4) | −0.026 (4) | 0.004 (4) |
N312 | 0.066 (5) | 0.062 (5) | 0.078 (6) | 0.006 (4) | −0.007 (5) | 0.005 (4) |
N302 | 0.074 (6) | 0.041 (4) | 0.097 (6) | 0.013 (4) | −0.015 (5) | 0.004 (4) |
N309 | 0.079 (6) | 0.047 (5) | 0.094 (7) | −0.002 (4) | −0.023 (5) | 0.003 (4) |
N311 | 0.085 (7) | 0.061 (6) | 0.117 (9) | 0.011 (5) | −0.040 (7) | −0.012 (6) |
C327 | 0.061 (6) | 0.037 (5) | 0.098 (8) | 0.003 (4) | −0.022 (6) | 0.001 (5) |
C334 | 0.069 (6) | 0.042 (5) | 0.070 (6) | 0.005 (4) | −0.015 (5) | 0.006 (4) |
C307 | 0.061 (6) | 0.030 (4) | 0.100 (7) | 0.007 (4) | −0.016 (5) | 0.000 (4) |
C336 | 0.058 (6) | 0.055 (6) | 0.086 (7) | 0.006 (5) | −0.012 (5) | 0.007 (5) |
N306 | 0.128 (10) | 0.032 (5) | 0.176 (13) | −0.014 (6) | 0.037 (9) | −0.007 (7) |
C308 | 0.066 (6) | 0.037 (5) | 0.104 (8) | 0.004 (4) | −0.009 (6) | 0.002 (5) |
C326 | 0.076 (7) | 0.050 (6) | 0.078 (7) | 0.005 (5) | −0.020 (6) | 0.012 (5) |
N301 | 0.077 (6) | 0.050 (5) | 0.140 (9) | 0.016 (4) | −0.051 (6) | −0.022 (5) |
C335 | 0.069 (6) | 0.049 (6) | 0.086 (7) | 0.010 (5) | −0.027 (6) | −0.001 (5) |
C311 | 0.076 (7) | 0.045 (5) | 0.100 (8) | −0.002 (5) | −0.028 (6) | −0.003 (5) |
C325 | 0.069 (6) | 0.045 (5) | 0.082 (7) | 0.006 (5) | −0.021 (6) | 0.001 (5) |
C303 | 0.058 (6) | 0.048 (5) | 0.101 (8) | 0.013 (4) | −0.020 (5) | −0.007 (5) |
C306 | 0.064 (6) | 0.029 (4) | 0.100 (7) | 0.009 (4) | −0.020 (5) | −0.005 (4) |
C309 | 0.061 (5) | 0.027 (4) | 0.094 (7) | 0.009 (4) | −0.019 (5) | −0.002 (4) |
C331 | 0.077 (7) | 0.065 (7) | 0.099 (9) | 0.014 (6) | −0.023 (7) | 0.009 (6) |
C324 | 0.076 (7) | 0.041 (5) | 0.090 (7) | −0.002 (5) | −0.018 (6) | 0.005 (5) |
C321 | 0.076 (7) | 0.055 (6) | 0.100 (8) | −0.003 (5) | −0.010 (6) | −0.002 (6) |
N307 | 0.166 (13) | 0.039 (5) | 0.175 (13) | −0.014 (7) | 0.094 (11) | −0.001 (7) |
C316 | 0.087 (8) | 0.039 (6) | 0.124 (10) | 0.002 (5) | −0.005 (7) | 0.001 (6) |
C310 | 0.081 (7) | 0.044 (5) | 0.108 (9) | −0.006 (5) | −0.036 (6) | 0.003 (5) |
C304 | 0.091 (8) | 0.037 (5) | 0.117 (9) | 0.003 (5) | −0.033 (7) | −0.003 (6) |
C330 | 0.067 (7) | 0.059 (7) | 0.116 (9) | 0.006 (5) | −0.012 (6) | 0.008 (6) |
C302 | 0.082 (8) | 0.040 (6) | 0.143 (11) | 0.014 (5) | −0.054 (8) | −0.010 (6) |
C332 | 0.110 (10) | 0.059 (7) | 0.128 (11) | 0.040 (7) | 0.019 (9) | 0.017 (7) |
C333 | 0.113 (11) | 0.093 (10) | 0.100 (9) | 0.042 (9) | 0.015 (8) | 0.030 (8) |
C305 | 0.101 (9) | 0.056 (7) | 0.110 (9) | 0.027 (6) | −0.051 (8) | −0.017 (6) |
C301 | 0.102 (10) | 0.049 (6) | 0.171 (14) | 0.009 (6) | −0.077 (10) | −0.011 (8) |
C320 | 0.128 (13) | 0.078 (10) | 0.149 (14) | 0.021 (9) | 0.037 (12) | 0.025 (10) |
C329 | 0.123 (13) | 0.126 (15) | 0.137 (14) | 0.066 (12) | −0.024 (11) | 0.046 (12) |
C315 | 0.122 (11) | 0.035 (6) | 0.178 (15) | 0.014 (7) | −0.039 (11) | 0.020 (7) |
C318 | 0.19 (2) | 0.040 (7) | 0.189 (19) | −0.017 (10) | −0.026 (16) | 0.007 (9) |
C313 | 0.108 (10) | 0.052 (7) | 0.138 (12) | 0.002 (6) | −0.065 (9) | −0.006 (7) |
C314 | 0.140 (15) | 0.040 (7) | 0.21 (2) | 0.022 (8) | −0.009 (14) | 0.024 (10) |
C312 | 0.113 (10) | 0.040 (6) | 0.133 (11) | 0.000 (6) | −0.072 (9) | −0.002 (6) |
C322 | 0.20 (2) | 0.068 (9) | 0.166 (17) | 0.043 (11) | 0.076 (16) | 0.034 (10) |
C317 | 0.164 (16) | 0.044 (7) | 0.154 (14) | −0.033 (8) | −0.044 (12) | 0.010 (8) |
C328 | 0.121 (12) | 0.121 (13) | 0.110 (11) | 0.057 (11) | 0.005 (9) | 0.043 (10) |
C323 | 0.138 (14) | 0.059 (8) | 0.196 (19) | 0.014 (9) | 0.070 (14) | 0.019 (10) |
C319 | 0.131 (14) | 0.094 (12) | 0.166 (17) | 0.002 (11) | 0.055 (13) | 0.042 (11) |
I302 | 0.144 (5) | 0.0360 (16) | 0.282 (10) | −0.0066 (19) | −0.076 (5) | −0.007 (3) |
Zn31 | 0.069 (6) | 0.053 (3) | 0.139 (7) | 0.021 (3) | −0.037 (5) | −0.033 (5) |
I301 | 0.073 (3) | 0.239 (9) | 0.160 (5) | 0.013 (3) | −0.023 (3) | −0.118 (5) |
I304 | 0.187 (4) | 0.0552 (17) | 0.379 (7) | 0.054 (2) | 0.165 (4) | 0.079 (3) |
Zn32 | 0.187 (7) | 0.0280 (19) | 0.227 (8) | −0.007 (3) | 0.104 (7) | 0.000 (4) |
I303 | 0.394 (8) | 0.108 (3) | 0.200 (5) | −0.136 (4) | 0.164 (5) | −0.075 (3) |
I406 | 0.160 (8) | 0.039 (4) | 0.092 (3) | 0.020 (4) | 0.004 (4) | 0.004 (2) |
Zn43 | 0.125 (11) | 0.019 (5) | 0.134 (12) | −0.009 (5) | −0.071 (8) | 0.001 (5) |
I405 | 0.180 (10) | 0.114 (6) | 0.152 (7) | −0.094 (7) | −0.059 (7) | 0.030 (5) |
C2 | 0.17 (3) | 0.12 (3) | 0.19 (3) | 0.01 (3) | 0.09 (3) | 0.01 (2) |
C3 | 0.19 (3) | 0.11 (3) | 0.19 (4) | 0.01 (3) | 0.11 (3) | 0.01 (3) |
C4 | 0.18 (3) | 0.11 (3) | 0.20 (4) | 0.03 (3) | 0.12 (3) | −0.02 (3) |
C5 | 0.20 (3) | 0.12 (3) | 0.18 (3) | 0.03 (3) | 0.10 (3) | −0.01 (3) |
C6 | 0.19 (3) | 0.11 (3) | 0.15 (3) | 0.01 (3) | 0.09 (2) | −0.02 (2) |
C7 | 0.18 (3) | 0.08 (2) | 0.13 (3) | 0.00 (2) | 0.09 (2) | −0.04 (2) |
Geometric parameters (Å, º) top I306—Zn33 | 2.528 (5) | N307—C323 | 1.38 (2) |
I305—Zn33 | 2.530 (4) | N307—C319 | 1.30 (2) |
I402—Zn41 | 2.549 (11) | N307—Zn32 | 2.061 (14) |
I403—Zn42 | 2.533 (7) | N307—Zn52 | 1.93 (5) |
I401—Zn41 | 2.507 (12) | C316—C315 | 1.364 (17) |
Zn33—N305i | 2.106 (10) | C316—C317 | 1.353 (19) |
Zn33—N312 | 2.062 (10) | C310—H310 | 0.9500 |
I404—Zn42 | 2.523 (7) | C304—H304 | 0.9500 |
Zn41—N311ii | 2.16 (2) | C304—C305 | 1.370 (16) |
Zn41—N301 | 2.082 (13) | C330—H330 | 0.9500 |
Zn42—N306 | 2.125 (13) | C302—H302 | 0.9500 |
Zn42—N307 | 2.061 (15) | C302—C301 | 1.360 (16) |
N303—C307 | 1.343 (12) | C332—H332 | 0.9500 |
N303—C306 | 1.331 (12) | C332—C333 | 1.412 (18) |
N305—C311 | 1.318 (13) | C333—H333 | 0.9500 |
N305—C312 | 1.319 (14) | C305—H305 | 0.9500 |
N304—C307 | 1.330 (12) | C301—H301 | 0.9500 |
N304—C308 | 1.356 (13) | C320—H320 | 0.9500 |
N308—C326 | 1.340 (16) | C320—C319 | 1.36 (2) |
N308—C324 | 1.331 (14) | C329—H329 | 0.9500 |
N310—C326 | 1.321 (15) | C329—C328 | 1.37 (2) |
N310—C325 | 1.336 (14) | C329—Zn51iii | 2.44 (7) |
N312—C336 | 1.360 (14) | C315—H315 | 0.9500 |
N312—C332 | 1.276 (18) | C315—C314 | 1.39 (2) |
N312—Zn43 | 2.064 (13) | C318—H318 | 0.9500 |
N302—C308 | 1.329 (14) | C318—C317 | 1.365 (19) |
N302—C306 | 1.369 (13) | C313—H313 | 0.9500 |
N309—C325 | 1.349 (16) | C313—C312 | 1.366 (17) |
N309—C324 | 1.308 (15) | C314—H314 | 0.9500 |
N311—C330 | 1.313 (17) | C312—H312 | 0.9500 |
N311—C329 | 1.33 (2) | C322—H322 | 0.9500 |
N311—Zn31iii | 2.007 (18) | C322—C323 | 1.33 (2) |
N311—Zn51iii | 1.91 (7) | C317—H317 | 0.9500 |
C327—C325 | 1.452 (15) | C328—H328 | 0.9500 |
C327—C331 | 1.390 (19) | C323—H323 | 0.9500 |
C327—C328 | 1.390 (17) | C319—H319 | 0.9500 |
C334—C326 | 1.498 (14) | I302—Zn31 | 2.559 (10) |
C334—C335 | 1.375 (17) | Zn31—I301 | 2.531 (11) |
C334—C333 | 1.357 (17) | I304—Zn32 | 2.502 (8) |
C307—C309 | 1.477 (13) | Zn32—I303 | 2.583 (9) |
C336—H336 | 0.9500 | I406—Zn43 | 2.554 (11) |
C336—C335 | 1.372 (15) | Zn43—I405 | 2.530 (12) |
N306—C318 | 1.29 (2) | I504—Zn52 | 2.517 (17) |
N306—C314 | 1.28 (2) | I503—Zn52 | 2.521 (17) |
N306—Zn32 | 2.109 (11) | I502—Zn51 | 2.41 (7) |
N306—Zn52 | 2.38 (6) | Zn51—I501 | 2.65 (5) |
C308—C316 | 1.464 (14) | C2—H2A | 0.9900 |
N301—C305 | 1.320 (17) | C2—H2B | 0.9900 |
N301—C301 | 1.308 (16) | C2—C3 | 1.534 (13) |
N301—Zn31 | 2.096 (13) | C2—C7 | 1.525 (13) |
N301—Zn51 | 2.11 (7) | C3—H3A | 0.9900 |
C335—H335 | 0.9500 | C3—H3B | 0.9900 |
C311—H311 | 0.9500 | C3—C4 | 1.541 (13) |
C311—C310 | 1.358 (15) | C4—H4A | 0.9900 |
C303—C306 | 1.445 (14) | C4—H4B | 0.9900 |
C303—C304 | 1.391 (15) | C4—C5 | 1.534 (13) |
C303—C302 | 1.385 (16) | C5—H5A | 0.9900 |
C309—C310 | 1.400 (14) | C5—H5B | 0.9900 |
C309—C313 | 1.355 (15) | C5—C6 | 1.528 (13) |
C331—H331 | 0.9500 | C6—H6A | 0.9900 |
C331—C330 | 1.381 (18) | C6—H6B | 0.9900 |
C324—C321 | 1.462 (19) | C6—C7 | 1.520 (13) |
C321—C320 | 1.40 (2) | C7—H7A | 0.9900 |
C321—C322 | 1.38 (2) | C7—H7B | 0.9900 |
| | | |
I306—Zn33—I305 | 125.9 (2) | N312—C332—H332 | 118.4 |
N305i—Zn33—I306 | 108.7 (3) | N312—C332—C333 | 123.2 (12) |
N305i—Zn33—I305 | 103.2 (3) | C333—C332—H332 | 118.4 |
N312—Zn33—I306 | 108.0 (4) | C334—C333—C332 | 118.9 (14) |
N312—Zn33—I305 | 109.5 (4) | C334—C333—H333 | 120.6 |
N312—Zn33—N305i | 97.9 (4) | C332—C333—H333 | 120.6 |
I401—Zn41—I402 | 129.0 (7) | N301—C305—C304 | 123.0 (11) |
N311ii—Zn41—I402 | 101.0 (7) | N301—C305—H305 | 118.5 |
N311ii—Zn41—I401 | 112.5 (7) | C304—C305—H305 | 118.5 |
N301—Zn41—I402 | 101.5 (5) | N301—C301—C302 | 124.4 (13) |
N301—Zn41—I401 | 110.6 (7) | N301—C301—H301 | 117.8 |
N301—Zn41—N311ii | 97.3 (7) | C302—C301—H301 | 117.8 |
I404—Zn42—I403 | 120.6 (3) | C321—C320—H320 | 119.4 |
N306—Zn42—I403 | 110.8 (6) | C319—C320—C321 | 121.1 (16) |
N306—Zn42—I404 | 108.8 (5) | C319—C320—H320 | 119.4 |
N307—Zn42—I403 | 112.8 (6) | N311—C329—H329 | 118.1 |
N307—Zn42—I404 | 101.7 (5) | N311—C329—C328 | 123.7 (14) |
N307—Zn42—N306 | 100.0 (6) | N311—C329—Zn51iii | 50.9 (15) |
C306—N303—C307 | 116.3 (8) | C328—C329—H329 | 118.1 |
C311—N305—Zn33iv | 121.5 (7) | C328—C329—Zn51iii | 173 (2) |
C311—N305—C312 | 117.1 (9) | Zn51iii—C329—H329 | 67.4 |
C312—N305—Zn33iv | 121.1 (7) | C316—C315—H315 | 120.2 |
C307—N304—C308 | 116.3 (8) | C316—C315—C314 | 119.7 (15) |
C324—N308—C326 | 113.8 (10) | C314—C315—H315 | 120.2 |
C326—N310—C325 | 114.7 (11) | N306—C318—H318 | 119.5 |
C336—N312—Zn33 | 121.7 (9) | N306—C318—C317 | 121.0 (18) |
C336—N312—Zn43 | 123.0 (9) | C317—C318—H318 | 119.5 |
C332—N312—Zn33 | 120.1 (8) | C309—C313—H313 | 120.9 |
C332—N312—C336 | 117.6 (10) | C309—C313—C312 | 118.2 (11) |
C332—N312—Zn43 | 118.6 (9) | C312—C313—H313 | 120.9 |
C308—N302—C306 | 114.9 (8) | N306—C314—C315 | 122.6 (15) |
C324—N309—C325 | 116.1 (10) | N306—C314—H314 | 118.7 |
C330—N311—Zn41iii | 116.9 (12) | C315—C314—H314 | 118.7 |
C330—N311—C329 | 118.0 (12) | N305—C312—C313 | 123.9 (11) |
C330—N311—Zn31iii | 127.7 (13) | N305—C312—H312 | 118.1 |
C330—N311—Zn51iii | 145.5 (19) | C313—C312—H312 | 118.1 |
C329—N311—Zn41iii | 124.4 (9) | C321—C322—H322 | 118.8 |
C329—N311—Zn31iii | 114.2 (10) | C323—C322—C321 | 122.3 (17) |
C329—N311—Zn51iii | 96.5 (17) | C323—C322—H322 | 118.8 |
C331—C327—C325 | 121.6 (10) | C316—C317—C318 | 122.3 (16) |
C331—C327—C328 | 115.7 (12) | C316—C317—H317 | 118.9 |
C328—C327—C325 | 122.5 (13) | C318—C317—H317 | 118.9 |
C335—C334—C326 | 121.8 (10) | C327—C328—H328 | 120.3 |
C333—C334—C326 | 119.6 (12) | C329—C328—C327 | 119.5 (17) |
C333—C334—C335 | 118.7 (11) | C329—C328—H328 | 120.3 |
N303—C307—C309 | 119.2 (8) | N307—C323—H323 | 119.2 |
N304—C307—N303 | 123.8 (9) | C322—C323—N307 | 121.6 (17) |
N304—C307—C309 | 117.0 (9) | C322—C323—H323 | 119.2 |
N312—C336—H336 | 118.5 | N307—C319—C320 | 122.8 (16) |
N312—C336—C335 | 123.0 (12) | N307—C319—H319 | 118.6 |
C335—C336—H336 | 118.5 | C320—C319—H319 | 118.6 |
C318—N306—Zn42 | 111.2 (12) | N311ii—Zn31—N301 | 101.7 (6) |
C318—N306—Zn32 | 127.4 (12) | N311ii—Zn31—I302 | 111.0 (7) |
C318—N306—Zn52 | 144.7 (15) | N311ii—Zn31—I301 | 103.1 (7) |
C314—N306—Zn42 | 129.7 (12) | N301—Zn31—I302 | 108.6 (6) |
C314—N306—C318 | 119.1 (13) | N301—Zn31—I301 | 104.1 (7) |
C314—N306—Zn32 | 113.5 (11) | I301—Zn31—I302 | 125.6 (6) |
C314—N306—Zn52 | 94.3 (13) | N306—Zn32—I304 | 115.7 (5) |
N304—C308—C316 | 115.7 (10) | N306—Zn32—I303 | 99.6 (5) |
N302—C308—N304 | 124.4 (9) | N307—Zn32—N306 | 100.5 (5) |
N302—C308—C316 | 119.6 (10) | N307—Zn32—I304 | 112.9 (6) |
N308—C326—C334 | 116.6 (10) | N307—Zn32—I303 | 101.0 (6) |
N310—C326—N308 | 126.3 (10) | I304—Zn32—I303 | 123.7 (3) |
N310—C326—C334 | 117.0 (12) | N305i—Zn43—I406 | 106.7 (6) |
C305—N301—Zn41 | 114.7 (9) | N305i—Zn43—I405 | 105.8 (6) |
C305—N301—Zn31 | 121.9 (8) | N312—Zn43—N305i | 99.1 (5) |
C305—N301—Zn51 | 127 (2) | N312—Zn43—I406 | 103.8 (6) |
C301—N301—Zn41 | 127.3 (9) | N312—Zn43—I405 | 104.5 (7) |
C301—N301—C305 | 117.2 (10) | I405—Zn43—I406 | 132.3 (6) |
C301—N301—Zn31 | 121.0 (9) | N306—Zn52—I504 | 119 (2) |
C301—N301—Zn51 | 113 (2) | N306—Zn52—I503 | 87.9 (15) |
C334—C335—H335 | 120.8 | N307—Zn52—N306 | 95.6 (17) |
C336—C335—C334 | 118.5 (11) | N307—Zn52—I504 | 135 (3) |
C336—C335—H335 | 120.8 | N307—Zn52—I503 | 77.7 (13) |
N305—C311—H311 | 118.1 | I504—Zn52—I503 | 127.7 (18) |
N305—C311—C310 | 123.9 (10) | N311ii—Zn51—N301 | 105 (3) |
C310—C311—H311 | 118.1 | N311ii—Zn51—C329ii | 32.6 (11) |
N310—C325—N309 | 123.5 (10) | N311ii—Zn51—I502 | 117 (3) |
N310—C325—C327 | 118.8 (12) | N311ii—Zn51—I501 | 90 (2) |
N309—C325—C327 | 117.6 (10) | N301—Zn51—C329ii | 102 (3) |
C304—C303—C306 | 122.9 (10) | N301—Zn51—I502 | 125 (3) |
C302—C303—C306 | 121.1 (10) | N301—Zn51—I501 | 82.6 (19) |
C302—C303—C304 | 115.8 (10) | C329ii—Zn51—I501 | 122 (3) |
N303—C306—N302 | 124.3 (9) | I502—Zn51—I501 | 129 (3) |
N303—C306—C303 | 117.6 (9) | H2A—C2—H2B | 107.9 |
N302—C306—C303 | 118.0 (9) | C3—C2—H2A | 109.2 |
C310—C309—C307 | 121.0 (9) | C3—C2—H2B | 109.2 |
C313—C309—C307 | 120.0 (9) | C7—C2—H2A | 109.2 |
C313—C309—C310 | 118.9 (10) | C7—C2—H2B | 109.2 |
C327—C331—H331 | 119.5 | C7—C2—C3 | 112 (2) |
C330—C331—C327 | 121.1 (12) | C2—C3—H3A | 109.8 |
C330—C331—H331 | 119.5 | C2—C3—H3B | 109.8 |
N308—C324—C321 | 116.4 (11) | C2—C3—C4 | 109.2 (19) |
N309—C324—N308 | 125.4 (13) | H3A—C3—H3B | 108.3 |
N309—C324—C321 | 118.2 (10) | C4—C3—H3A | 109.8 |
C320—C321—C324 | 123.1 (13) | C4—C3—H3B | 109.8 |
C322—C321—C324 | 122.0 (13) | C3—C4—H4A | 110.0 |
C322—C321—C320 | 114.6 (15) | C3—C4—H4B | 110.0 |
C323—N307—Zn42 | 127.6 (12) | H4A—C4—H4B | 108.4 |
C323—N307—Zn32 | 114.4 (13) | C5—C4—C3 | 108.5 (19) |
C323—N307—Zn52 | 95 (2) | C5—C4—H4A | 110.0 |
C319—N307—Zn42 | 115.3 (13) | C5—C4—H4B | 110.0 |
C319—N307—C323 | 117.0 (14) | C4—C5—H5A | 109.4 |
C319—N307—Zn32 | 128.0 (12) | C4—C5—H5B | 109.4 |
C319—N307—Zn52 | 141 (2) | H5A—C5—H5B | 108.0 |
C315—C316—C308 | 122.9 (12) | C6—C5—C4 | 111.0 (18) |
C317—C316—C308 | 122.3 (12) | C6—C5—H5A | 109.4 |
C317—C316—C315 | 114.8 (12) | C6—C5—H5B | 109.4 |
C311—C310—C309 | 117.5 (10) | C5—C6—H6A | 108.8 |
C311—C310—H310 | 121.2 | C5—C6—H6B | 108.8 |
C309—C310—H310 | 121.2 | H6A—C6—H6B | 107.7 |
C303—C304—H304 | 120.0 | C7—C6—C5 | 113.9 (18) |
C305—C304—C303 | 119.9 (11) | C7—C6—H6A | 108.8 |
C305—C304—H304 | 120.0 | C7—C6—H6B | 108.8 |
N311—C330—C331 | 121.9 (15) | C2—C7—H7A | 108.8 |
N311—C330—H330 | 119.1 | C2—C7—H7B | 108.8 |
C331—C330—H330 | 119.1 | C6—C7—C2 | 113.9 (19) |
C303—C302—H302 | 120.2 | C6—C7—H7A | 108.8 |
C301—C302—C303 | 119.6 (11) | C6—C7—H7B | 108.8 |
C301—C302—H302 | 120.2 | H7A—C7—H7B | 107.7 |
| | | |
Zn33iv—N305—C311—C310 | −169.3 (11) | C309—C313—C312—N305 | 3 (3) |
Zn33iv—N305—C312—C313 | 168.0 (15) | C331—C327—C325—N310 | −23.7 (15) |
Zn33—N312—C336—C335 | −167.7 (8) | C331—C327—C325—N309 | 159.9 (10) |
Zn33—N312—C332—C333 | 166.4 (13) | C331—C327—C328—C329 | −2 (2) |
Zn41iii—N311—C330—C331 | −174.4 (10) | C324—N308—C326—N310 | 2.0 (16) |
Zn41iii—N311—C329—C328 | 175.1 (16) | C324—N308—C326—C334 | −177.5 (9) |
Zn41—N301—C305—C304 | −168.5 (14) | C324—N309—C325—N310 | 1.3 (15) |
Zn41—N301—C301—C302 | 166.9 (15) | C324—N309—C325—C327 | 177.5 (9) |
Zn42—N306—C318—C317 | 175 (2) | C324—C321—C320—C319 | −177.4 (16) |
Zn42—N306—C314—C315 | 179.4 (15) | C324—C321—C322—C323 | 179.7 (17) |
Zn42—N307—C323—C322 | 171.5 (16) | C321—C320—C319—N307 | −3 (3) |
Zn42—N307—C319—C320 | −169.7 (17) | C321—C322—C323—N307 | −2 (3) |
N303—C307—C309—C310 | 2.1 (18) | C316—C315—C314—N306 | 0 (3) |
N303—C307—C309—C313 | −175.3 (14) | C310—C309—C313—C312 | 3 (2) |
N305—C311—C310—C309 | 0 (2) | C304—C303—C306—N303 | 178.6 (13) |
N304—C307—C309—C310 | −178.9 (12) | C304—C303—C306—N302 | −5.3 (19) |
N304—C307—C309—C313 | 3.7 (19) | C304—C303—C302—C301 | 2 (2) |
N304—C308—C316—C315 | −173.0 (16) | C330—N311—C329—C328 | 4 (3) |
N304—C308—C316—C317 | 3 (2) | C330—N311—C329—Zn51iii | 179 (3) |
N308—C324—C321—C320 | −168.1 (13) | C302—C303—C306—N303 | 4.6 (19) |
N308—C324—C321—C322 | 18.9 (19) | C302—C303—C306—N302 | −179.3 (13) |
N312—C336—C335—C334 | 0.6 (16) | C302—C303—C304—C305 | −2 (2) |
N312—C332—C333—C334 | 2 (2) | C332—N312—C336—C335 | 3.3 (17) |
N302—C308—C316—C315 | 1 (2) | C333—C334—C326—N308 | −1.5 (16) |
N302—C308—C316—C317 | 177.4 (16) | C333—C334—C326—N310 | 178.9 (12) |
N309—C324—C321—C320 | 10.2 (18) | C333—C334—C335—C336 | −2.9 (16) |
N309—C324—C321—C322 | −162.8 (14) | C305—N301—C301—C302 | −2 (3) |
N311—C329—C328—C327 | −2 (3) | C301—N301—C305—C304 | 2 (3) |
C327—C331—C330—N311 | −0.7 (19) | C320—C321—C322—C323 | 6 (3) |
C307—N303—C306—N302 | −1.0 (18) | C329—N311—C330—C331 | −3 (2) |
C307—N303—C306—C303 | 174.8 (11) | C315—C316—C317—C318 | −7 (3) |
C307—N304—C308—N302 | −1.8 (19) | C318—N306—C314—C315 | 3 (3) |
C307—N304—C308—C316 | 172.1 (12) | C313—C309—C310—C311 | −4 (2) |
C307—C309—C310—C311 | 178.6 (12) | C314—N306—C318—C317 | −8 (3) |
C307—C309—C313—C312 | −179.8 (15) | C312—N305—C311—C310 | 5 (2) |
C336—N312—C332—C333 | −5 (2) | C322—C321—C320—C319 | −4 (3) |
N306—C318—C317—C316 | 10 (4) | C317—C316—C315—C314 | 2 (3) |
C308—N304—C307—N303 | 0.7 (18) | C328—C327—C325—N310 | 151.1 (13) |
C308—N304—C307—C309 | −178.3 (11) | C328—C327—C325—N309 | −25.3 (17) |
C308—N302—C306—N303 | 0.1 (18) | C328—C327—C331—C330 | 2.9 (19) |
C308—N302—C306—C303 | −175.7 (11) | C323—N307—C319—C320 | 7 (3) |
C308—C316—C315—C314 | 178.8 (17) | C319—N307—C323—C322 | −5 (3) |
C308—C316—C317—C318 | 176 (2) | Zn31iii—N311—C330—C331 | 179.9 (10) |
C326—N308—C324—N309 | 1.6 (16) | Zn31iii—N311—C329—C328 | −178.1 (17) |
C326—N308—C324—C321 | 179.8 (9) | Zn31—N301—C305—C304 | 179.9 (13) |
C326—N310—C325—N309 | 1.8 (15) | Zn31—N301—C301—C302 | 180.0 (16) |
C326—N310—C325—C327 | −174.4 (9) | Zn32—N306—C318—C317 | 175.0 (17) |
C326—C334—C335—C336 | 177.1 (9) | Zn32—N306—C314—C315 | −179.4 (17) |
C326—C334—C333—C332 | −178.4 (13) | Zn32—N307—C323—C322 | −176.6 (17) |
C335—C334—C326—N308 | 178.5 (10) | Zn32—N307—C319—C320 | 177.6 (15) |
C335—C334—C326—N310 | −1.1 (15) | Zn43—N312—C336—C335 | −166.4 (9) |
C335—C334—C333—C332 | 2 (2) | Zn43—N312—C332—C333 | 165.4 (13) |
C311—N305—C312—C313 | −7 (3) | Zn52—N306—C318—C317 | −167 (2) |
C325—N310—C326—N308 | −3.6 (16) | Zn52—N306—C314—C315 | 171 (2) |
C325—N310—C326—C334 | 175.9 (9) | Zn52—N307—C323—C322 | −161 (2) |
C325—N309—C324—N308 | −3.2 (16) | Zn52—N307—C319—C320 | 148 (2) |
C325—N309—C324—C321 | 178.7 (9) | Zn51iii—N311—C330—C331 | 175 (4) |
C325—C327—C331—C330 | 178.0 (11) | Zn51iii—N311—C329—C328 | −175 (3) |
C325—C327—C328—C329 | −176.7 (16) | Zn51—N301—C305—C304 | 160 (2) |
C303—C304—C305—N301 | 0 (3) | Zn51—N301—C301—C302 | −164 (2) |
C303—C302—C301—N301 | 0 (3) | C2—C3—C4—C5 | 63 (4) |
C306—N303—C307—N304 | 0.6 (18) | C3—C2—C7—C6 | 48 (5) |
C306—N303—C307—C309 | 179.6 (11) | C3—C4—C5—C6 | −60 (4) |
C306—N302—C308—N304 | 1.3 (18) | C4—C5—C6—C7 | 51 (5) |
C306—N302—C308—C316 | −172.3 (12) | C5—C6—C7—C2 | −45 (5) |
C306—C303—C304—C305 | −176.1 (14) | C7—C2—C3—C4 | −58 (5) |
C306—C303—C302—C301 | 176.2 (15) | | |
Symmetry codes: (i) x, −y+1, z−1/2; (ii) x−1/2, y−1/2, z; (iii) x+1/2, y+1/2, z; (iv) x, −y+1, z+1/2. |
(2',6'-dimethoxy-[1,1'-biphenyl]-2-yl)methanol (absorbed in crystalline sponge) (4_1_96c)
top Crystal data top C108H72I18N36Zn9·0.719(C15H16O3)·0.862(C6H12) | F(000) = 18647 |
Mr = 4994.73 | Dx = 1.380 Mg m−3 |
Monoclinic, C2/c | Cu Kα radiation, λ = 1.54184 Å |
a = 78.371 (2) Å | Cell parameters from 9764 reflections |
b = 14.9291 (4) Å | θ = 2.6–68.2° |
c = 41.6991 (13) Å | µ = 19.43 mm−1 |
β = 99.869 (3)° | T = 100 K |
V = 48066 (3) Å3 | Block, light yellow |
Z = 8 | 0.3 × 0.11 × 0.08 mm |
Data collection top Rigaku 007HF diffractometer equipped with Arc)Sec VHF Varimax confocal mirrors and a UG2 goniometer and HyPix Arc-100 detector | 43655 independent reflections |
Radiation source: Rotating anode, Rigaku 007 HF | 28281 reflections with I > 2σ(I) |
Arc)Sec VHF Varimax focusing mirrors monochromator | Rint = 0.087 |
Detector resolution: 10 pixels mm-1 | θmax = 68.3°, θmin = 2.2° |
profile data from ω–scans | h = −94→69 |
Absorption correction: analytical CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. | k = −17→17 |
Tmin = 0.017, Tmax = 0.371 | l = −50→48 |
150110 measured reflections | |
Refinement top Refinement on F2 | Primary atom site location: dual |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.132 | H-atom parameters constrained |
wR(F2) = 0.397 | w = 1/[σ2(Fo2) + (0.1582P)2 + 2249.6082P] where P = (Fo2 + 2Fc2)/3 |
S = 1.03 | (Δ/σ)max = 0.001 |
43655 reflections | Δρmax = 1.65 e Å−3 |
2252 parameters | Δρmin = −2.61 e Å−3 |
790 restraints | |
Special details top Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. |
Refinement. All non-hydrogen atoms for framework and guest molecules were resolved from the electron difference map (EDM). During initial structure refinement, the isotropic Uij values of the guest atoms were fixed at 0.08 and the linked occupancy allowed to refine freely. The molecular occupancy for each guest molecule was then fixed for all subsequent refinements. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
I306 | 0.77043 (10) | 0.9866 (5) | 0.7430 (3) | 0.110 (2) | 0.53 (2) |
I310 | 0.75249 (15) | 0.0189 (5) | 0.59973 (18) | 0.079 (2) | 0.5235 |
I315 | 0.63448 (11) | −0.3434 (6) | 0.25642 (17) | 0.068 (2) | 0.47 (3) |
I316 | 0.58597 (7) | −0.4979 (4) | 0.2597 (2) | 0.062 (2) | 0.47 (3) |
I305 | 0.77136 (9) | 0.9259 (6) | 0.8472 (3) | 0.107 (2) | 0.53 (2) |
I301 | 0.95065 (8) | 0.6102 (4) | 1.28047 (16) | 0.096 (2) | 0.5896 |
I309 | 0.80192 (9) | 0.1645 (7) | 0.59371 (13) | 0.100 (3) | 0.5235 |
I302 | 0.89711 (6) | 0.5262 (3) | 1.23510 (11) | 0.0808 (10) | 0.5896 |
I313 | 0.62020 (5) | −0.4004 (2) | 0.60107 (8) | 0.0781 (8) | 0.6731 |
I314 | 0.56547 (6) | −0.5000 (2) | 0.56753 (9) | 0.0827 (9) | 0.6731 |
I304 | 0.91544 (12) | 0.5186 (4) | 0.9402 (2) | 0.115 (3) | 0.4522 |
I303 | 0.96545 (13) | 0.6538 (9) | 0.9298 (3) | 0.145 (5) | 0.4522 |
I307 | 0.78279 (4) | 0.1081 (2) | 0.94066 (7) | 0.0846 (10) | 0.6302 |
I308 | 0.72778 (6) | 0.0166 (2) | 0.90075 (8) | 0.0988 (13) | 0.6302 |
I318 | 0.44089 (3) | −0.03321 (13) | 0.05421 (6) | 0.0811 (9) | 0.599 (3) |
Zn35 | 0.77115 (12) | 0.1603 (7) | 0.6039 (2) | 0.0591 (8) | 0.5235 |
Zn38 | 0.60276 (14) | −0.3523 (6) | 0.26366 (15) | 0.050 (3) | 0.47 (3) |
Zn33 | 0.78221 (9) | 0.8986 (5) | 0.7942 (3) | 0.081 (4) | 0.53 (2) |
Zn31 | 0.92015 (13) | 0.6428 (8) | 1.2518 (2) | 0.0667 (18) | 0.5896 |
Zn32 | 0.93540 (16) | 0.6531 (7) | 0.9421 (3) | 0.073 (5) | 0.4522 |
Zn37 | 0.58860 (11) | −0.3807 (6) | 0.57659 (18) | 0.0640 (17) | 0.6731 |
Zn34 | 0.75180 (7) | 0.1310 (5) | 0.91261 (15) | 0.0650 (15) | 0.6302 |
Zn39 | 0.45251 (5) | −0.0953 (2) | 0.10985 (11) | 0.0540 (9) | 0.599 (3) |
N316 | 0.76688 (18) | 0.3058 (7) | 0.7620 (3) | 0.048 (3) | |
N304 | 0.9435 (2) | 0.9408 (7) | 1.0773 (3) | 0.055 (3) | |
N318 | 0.7706 (2) | 0.2233 (9) | 0.6465 (3) | 0.059 (3) | |
N310 | 0.86962 (19) | 1.0278 (8) | 0.8067 (3) | 0.056 (3) | |
N330 | 0.6017 (2) | −0.2858 (8) | 0.3061 (3) | 0.063 (4) | |
N302 | 0.9354 (2) | 0.8070 (8) | 1.1008 (3) | 0.063 (4) | |
N328 | 0.5981 (2) | −0.2066 (9) | 0.4219 (3) | 0.064 (4) | |
N313 | 0.7796 (2) | 0.7583 (9) | 0.7865 (3) | 0.062 (4) | |
N312 | 0.8085 (2) | 0.9134 (9) | 0.8028 (4) | 0.063 (4) | |
N334 | 0.5390 (3) | 0.0340 (9) | 0.1299 (4) | 0.068 (4) | |
N315 | 0.7722 (2) | 0.4324 (8) | 0.7963 (3) | 0.058 (4) | |
N320 | 0.7064 (2) | 0.3903 (10) | 0.5010 (3) | 0.068 (4) | |
N308 | 0.8729 (2) | 0.8978 (11) | 0.8396 (4) | 0.069 (4) | |
N326 | 0.6051 (2) | −0.0700 (8) | 0.3992 (4) | 0.070 (4) | |
N317 | 0.7529 (2) | 0.1987 (9) | 0.8693 (3) | 0.071 (5) | |
N333 | 0.5671 (2) | −0.0178 (9) | 0.1544 (3) | 0.067 (4) | |
N311 | 0.9097 (2) | 1.2583 (10) | 0.7749 (4) | 0.066 (4) | |
N306 | 0.9364 (2) | 0.7177 (8) | 0.9845 (3) | 0.067 (4) | |
N322 | 0.7017 (2) | 0.5209 (9) | 0.4670 (3) | 0.060 (4) | |
C343 | 0.7676 (2) | 0.3441 (8) | 0.7907 (3) | 0.049 (4) | |
N303 | 0.9418 (2) | 0.9392 (8) | 1.1330 (3) | 0.061 (4) | |
N309 | 0.8980 (2) | 0.9780 (9) | 0.8313 (3) | 0.061 (4) | |
N305 | 0.9487 (3) | 1.2612 (10) | 1.1123 (5) | 0.097 (7) | |
N314 | 0.7754 (2) | 0.4426 (8) | 0.7410 (4) | 0.063 (4) | |
N307 | 0.9222 (3) | 0.7373 (9) | 0.9087 (3) | 0.070 (4) | |
N321 | 0.7306 (2) | 0.4747 (10) | 0.4909 (3) | 0.071 (4) | |
N325 | 0.6122 (2) | 0.2447 (9) | 0.4475 (4) | 0.070 (4) | |
N329 | 0.5886 (3) | −0.3120 (9) | 0.5335 (3) | 0.075 (5) | |
N332 | 0.5420 (2) | −0.0986 (10) | 0.1613 (4) | 0.070 (4) | |
C307 | 0.9438 (2) | 0.9804 (9) | 1.1057 (3) | 0.054 (4) | |
C325 | 0.8863 (2) | 1.0370 (10) | 0.8137 (4) | 0.054 (4) | |
N319 | 0.7566 (2) | 0.2462 (9) | 0.5714 (3) | 0.060 (4) | |
N327 | 0.6043 (3) | −0.0792 (9) | 0.4566 (4) | 0.077 (5) | |
C360 | 0.7230 (2) | 0.4094 (12) | 0.5053 (4) | 0.059 (4) | |
C324 | 0.8897 (2) | 0.9120 (10) | 0.8437 (4) | 0.054 (4) | |
C342 | 0.7748 (2) | 0.4785 (10) | 0.7700 (4) | 0.055 (4) | |
N301 | 0.9243 (3) | 0.7086 (11) | 1.2100 (4) | 0.100 (7) | |
N335 | 0.5781 (3) | 0.2738 (11) | 0.1004 (4) | 0.077 (5) | |
C306 | 0.9370 (2) | 0.8485 (9) | 1.1290 (4) | 0.057 (4) | |
C321 | 0.9013 (2) | 0.8496 (11) | 0.8664 (4) | 0.059 (4) | |
C352 | 0.7716 (2) | 0.3113 (10) | 0.7064 (4) | 0.056 (4) | |
N331 | 0.5899 (2) | −0.2654 (11) | 0.2302 (4) | 0.081 (5) | |
C334 | 0.8446 (3) | 0.9421 (10) | 0.8145 (4) | 0.059 (4) | |
N323 | 0.6418 (2) | 0.3993 (11) | 0.4648 (4) | 0.078 (5) | |
C390 | 0.5972 (3) | −0.3282 (13) | 0.3323 (4) | 0.071 (5) | |
H390 | 0.594243 | −0.389767 | 0.329756 | 0.085* | |
C327 | 0.8943 (2) | 1.1157 (9) | 0.8010 (4) | 0.056 (4) | |
C316 | 0.9387 (2) | 0.8065 (10) | 1.0440 (4) | 0.057 (4) | |
C349 | 0.7585 (3) | 0.2023 (10) | 0.8148 (4) | 0.061 (5) | |
H349 | 0.758694 | 0.170391 | 0.795200 | 0.074* | |
C393 | 0.5702 (3) | −0.1480 (11) | 0.1885 (5) | 0.064 (4) | |
C385 | 0.5930 (3) | −0.3108 (10) | 0.4785 (4) | 0.070 (5) | |
H385 | 0.592817 | −0.343669 | 0.458907 | 0.084* | |
C314 | 0.9313 (3) | 0.6833 (11) | 1.0099 (4) | 0.069 (5) | |
H314 | 0.926386 | 0.625028 | 1.007446 | 0.083* | |
C345 | 0.7627 (2) | 0.2939 (9) | 0.8172 (3) | 0.050 (4) | |
C396 | 0.5590 (3) | −0.0859 (11) | 0.1667 (4) | 0.067 (5) | |
C354 | 0.7662 (3) | 0.1832 (11) | 0.6721 (3) | 0.063 (5) | |
H354 | 0.762574 | 0.122513 | 0.669675 | 0.076* | |
C326 | 0.8630 (3) | 0.9573 (10) | 0.8210 (3) | 0.061 (5) | |
C363 | 0.7253 (3) | 0.6121 (11) | 0.4595 (4) | 0.062 (5) | |
C381 | 0.5961 (3) | −0.2180 (10) | 0.4793 (4) | 0.061 (4) | |
N324 | 0.7399 (3) | 0.7607 (11) | 0.4349 (4) | 0.083 (5) | |
C339 | 0.7774 (2) | 0.5761 (9) | 0.7748 (4) | 0.056 (4) | |
C384 | 0.5904 (3) | −0.3515 (10) | 0.5054 (4) | 0.065 (5) | |
H384 | 0.589698 | −0.415041 | 0.504742 | 0.078* | |
C361 | 0.7181 (3) | 0.5314 (11) | 0.4729 (4) | 0.061 (5) | |
C357 | 0.7353 (3) | 0.3531 (11) | 0.5279 (4) | 0.059 (4) | |
C379 | 0.5997 (3) | −0.1683 (11) | 0.4513 (5) | 0.065 (5) | |
C378 | 0.6060 (3) | −0.0353 (11) | 0.4299 (4) | 0.063 (5) | |
C344 | 0.7717 (2) | 0.3551 (11) | 0.7375 (4) | 0.055 (4) | |
C353 | 0.7665 (3) | 0.2221 (11) | 0.7022 (4) | 0.073 (6) | |
H353 | 0.763232 | 0.188866 | 0.719614 | 0.087* | |
C375 | 0.6082 (3) | 0.0623 (11) | 0.4344 (4) | 0.066 (5) | |
C370 | 0.6775 (3) | 0.4304 (12) | 0.4758 (5) | 0.070 (5) | |
C397 | 0.5550 (3) | 0.0424 (14) | 0.1376 (4) | 0.075 (6) | |
C309 | 0.9465 (3) | 1.0796 (10) | 1.1080 (4) | 0.061 (5) | |
C399 | 0.5629 (3) | 0.1225 (11) | 0.1257 (4) | 0.067 (5) | |
C362 | 0.6961 (3) | 0.4491 (12) | 0.4826 (4) | 0.069 (5) | |
C313 | 0.9457 (3) | 1.1305 (11) | 1.0805 (4) | 0.067 (5) | |
H313 | 0.944873 | 1.103162 | 1.059725 | 0.081* | |
C348 | 0.7541 (3) | 0.1607 (11) | 0.8407 (4) | 0.065 (5) | |
H348 | 0.751743 | 0.098427 | 0.838648 | 0.078* | |
C328 | 0.9119 (3) | 1.1377 (11) | 0.8127 (5) | 0.067 (5) | |
H328 | 0.918567 | 1.102796 | 0.829338 | 0.081* | |
C315 | 0.9324 (3) | 0.7228 (11) | 1.0395 (4) | 0.072 (5) | |
H315 | 0.928642 | 0.691547 | 1.056949 | 0.086* | |
C308 | 0.9395 (2) | 0.8554 (10) | 1.0751 (4) | 0.054 (4) | |
C373 | 0.6137 (4) | 0.1868 (13) | 0.4719 (6) | 0.094 (7) | |
H373 | 0.616393 | 0.208228 | 0.493666 | 0.113* | |
C388 | 0.6014 (3) | −0.2005 (11) | 0.3655 (4) | 0.068 (5) | |
C380 | 0.6019 (3) | −0.1566 (9) | 0.3974 (4) | 0.062 (5) | |
C391 | 0.5970 (3) | −0.2013 (12) | 0.2146 (4) | 0.067 (5) | |
H391 | 0.609229 | −0.195306 | 0.218426 | 0.081* | |
C392 | 0.5872 (3) | −0.1434 (14) | 0.1929 (4) | 0.072 (5) | |
H392 | 0.592778 | −0.100565 | 0.181314 | 0.086* | |
C364 | 0.7429 (3) | 0.6387 (12) | 0.4711 (4) | 0.079 (7) | |
H364 | 0.750062 | 0.604696 | 0.487379 | 0.094* | |
C331 | 0.8846 (3) | 1.1676 (14) | 0.7783 (5) | 0.074 (5) | |
H331 | 0.872633 | 1.155802 | 0.771066 | 0.089* | |
C320 | 0.9179 (3) | 0.8383 (11) | 0.8638 (4) | 0.070 (5) | |
H320 | 0.922624 | 0.867144 | 0.847026 | 0.084* | |
C355 | 0.7628 (3) | 0.2956 (13) | 0.5495 (5) | 0.079 (6) | |
H355 | 0.774915 | 0.294241 | 0.549245 | 0.094* | |
C319 | 0.9282 (3) | 0.7825 (13) | 0.8865 (5) | 0.077 (5) | |
H319 | 0.940173 | 0.777665 | 0.885529 | 0.093* | |
C312 | 0.9463 (3) | 1.2244 (13) | 1.0838 (5) | 0.078 (6) | |
H312 | 0.944847 | 1.260994 | 1.064933 | 0.093* | |
C305 | 0.9235 (3) | 0.6691 (13) | 1.1803 (5) | 0.076 (5) | |
H305 | 0.919808 | 0.608530 | 1.178010 | 0.091* | |
C340 | 0.7790 (3) | 0.6346 (12) | 0.7503 (5) | 0.077 (6) | |
H340 | 0.780031 | 0.613318 | 0.729216 | 0.093* | |
C317 | 0.9438 (3) | 0.8527 (12) | 1.0178 (4) | 0.074 (6) | |
H317 | 0.948424 | 0.911673 | 1.019790 | 0.089* | |
C310 | 0.9498 (3) | 1.1229 (11) | 1.1387 (4) | 0.074 (6) | |
H310 | 0.950886 | 1.090745 | 1.158656 | 0.089* | |
C406 | 0.5142 (3) | −0.0507 (13) | 0.1358 (7) | 0.096 (8) | |
C341 | 0.7791 (3) | 0.7270 (11) | 0.7569 (5) | 0.066 (5) | |
H341 | 0.778876 | 0.768055 | 0.739428 | 0.080* | |
C351 | 0.7759 (3) | 0.3589 (12) | 0.6807 (4) | 0.072 (5) | |
H351 | 0.779484 | 0.419746 | 0.682771 | 0.086* | |
C338 | 0.7786 (3) | 0.6146 (11) | 0.8067 (4) | 0.079 (6) | |
H338 | 0.778409 | 0.576026 | 0.824720 | 0.095* | |
C389 | 0.5966 (3) | −0.2920 (12) | 0.3609 (5) | 0.083 (6) | |
H389 | 0.593136 | −0.325998 | 0.377863 | 0.099* | |
C332 | 0.8184 (3) | 0.8741 (19) | 0.8254 (7) | 0.115 (11) | |
H332 | 0.813076 | 0.832751 | 0.837977 | 0.138* | |
C301 | 0.9307 (4) | 0.7944 (14) | 1.2125 (5) | 0.104 (9) | |
H301 | 0.933355 | 0.820474 | 1.233511 | 0.124* | |
C401 | 0.5868 (4) | 0.2197 (13) | 0.1213 (5) | 0.091 (7) | |
H401 | 0.598507 | 0.236237 | 0.129269 | 0.109* | |
C330 | 0.8933 (3) | 1.2425 (14) | 0.7655 (5) | 0.077 (6) | |
H330 | 0.886760 | 1.280890 | 0.749808 | 0.093* | |
C302 | 0.9334 (4) | 0.8420 (13) | 1.1877 (4) | 0.112 (11) | |
H302 | 0.935758 | 0.904282 | 1.190201 | 0.135* | |
C347 | 0.7581 (5) | 0.2869 (13) | 0.8726 (5) | 0.124 (12) | |
H347 | 0.759381 | 0.313426 | 0.893573 | 0.149* | |
C400 | 0.5812 (3) | 0.1410 (13) | 0.1333 (5) | 0.081 (6) | |
H400 | 0.589043 | 0.100925 | 0.146026 | 0.097* | |
C346 | 0.7615 (3) | 0.3377 (11) | 0.8475 (4) | 0.084 (7) | |
H346 | 0.762981 | 0.400633 | 0.849843 | 0.101* | |
C387 | 0.6050 (3) | −0.1511 (12) | 0.3388 (5) | 0.089 (8) | |
H387 | 0.607813 | −0.089142 | 0.340242 | 0.107* | |
C337 | 0.7798 (3) | 0.7046 (14) | 0.8118 (5) | 0.092 (7) | |
H337 | 0.780923 | 0.728417 | 0.833216 | 0.110* | |
C335 | 0.8341 (3) | 0.9852 (14) | 0.7892 (6) | 0.091 (7) | |
H335 | 0.839006 | 1.023866 | 0.775180 | 0.109* | |
C350 | 0.7746 (4) | 0.3118 (12) | 0.6511 (4) | 0.090 (8) | |
H350 | 0.776727 | 0.344647 | 0.632650 | 0.108* | |
C333 | 0.8359 (3) | 0.8845 (19) | 0.8337 (7) | 0.116 (11) | |
H333 | 0.842183 | 0.853991 | 0.852037 | 0.139* | |
C311 | 0.9512 (3) | 1.2124 (16) | 1.1377 (6) | 0.104 (9) | |
H311 | 0.954356 | 1.242333 | 1.157982 | 0.125* | |
C329 | 0.9193 (3) | 1.2120 (13) | 0.7994 (5) | 0.073 (5) | |
H329 | 0.930929 | 1.229295 | 0.807572 | 0.087* | |
C303 | 0.9327 (3) | 0.7994 (13) | 1.1562 (4) | 0.078 (6) | |
O3A | 0.5415 (3) | 0.4299 (13) | 0.6926 (5) | 0.061 (5) | 0.5208 |
C356 | 0.7523 (3) | 0.3492 (13) | 0.5268 (4) | 0.072 (5) | |
H356 | 0.757123 | 0.382326 | 0.511057 | 0.087* | |
C336 | 0.8165 (3) | 0.9722 (18) | 0.7842 (7) | 0.108 (9) | |
H336 | 0.809428 | 1.004910 | 0.767354 | 0.129* | |
C383 | 0.5917 (5) | −0.2237 (13) | 0.5339 (5) | 0.122 (12) | |
H383 | 0.592202 | −0.194146 | 0.554197 | 0.147* | |
C374 | 0.6114 (3) | 0.0974 (13) | 0.4666 (5) | 0.082 (6) | |
H374 | 0.611939 | 0.057872 | 0.484598 | 0.099* | |
C386 | 0.6042 (3) | −0.1991 (12) | 0.3100 (5) | 0.087 (7) | |
H386 | 0.605675 | −0.165911 | 0.291258 | 0.105* | |
C398 | 0.5327 (3) | −0.0354 (16) | 0.1423 (6) | 0.090 (7) | |
C304 | 0.9277 (3) | 0.7107 (14) | 1.1543 (5) | 0.090 (7) | |
H304 | 0.927266 | 0.678932 | 1.134387 | 0.109* | |
C382 | 0.5943 (4) | −0.1735 (13) | 0.5091 (5) | 0.098 (8) | |
H382 | 0.594859 | −0.110074 | 0.510847 | 0.118* | |
C402 | 0.5618 (4) | 0.2605 (17) | 0.0951 (5) | 0.099 (8) | |
H402 | 0.554781 | 0.304480 | 0.082703 | 0.119* | |
C371 | 0.6666 (3) | 0.4741 (16) | 0.4512 (6) | 0.095 (8) | |
H371 | 0.671221 | 0.517441 | 0.438327 | 0.114* | |
C403 | 0.5527 (3) | 0.1838 (16) | 0.1064 (6) | 0.093 (7) | |
H403 | 0.540505 | 0.176706 | 0.100841 | 0.112* | |
C365 | 0.7494 (4) | 0.7166 (13) | 0.4579 (5) | 0.090 (7) | |
H365 | 0.760858 | 0.736433 | 0.465997 | 0.108* | |
C405 | 0.5057 (4) | −0.103 (2) | 0.1539 (10) | 0.149 (15) | |
H405 | 0.512184 | −0.132244 | 0.172329 | 0.179* | |
C318 | 0.9414 (4) | 0.8032 (11) | 0.9880 (4) | 0.101 (9) | |
H318 | 0.943610 | 0.833662 | 0.969112 | 0.122* | |
C376 | 0.6091 (4) | 0.1224 (12) | 0.4097 (6) | 0.101 (9) | |
H376 | 0.609021 | 0.102241 | 0.388042 | 0.121* | |
O2A | 0.5229 (3) | 0.4704 (15) | 0.7924 (5) | 0.077 (7) | 0.5208 |
C372 | 0.6493 (3) | 0.455 (2) | 0.4453 (7) | 0.120 (11) | |
H372 | 0.642245 | 0.482188 | 0.427001 | 0.144* | |
C358 | 0.7292 (3) | 0.3057 (19) | 0.5511 (6) | 0.115 (11) | |
H358 | 0.717376 | 0.310854 | 0.553685 | 0.138* | |
C323 | 0.9059 (4) | 0.749 (2) | 0.9108 (9) | 0.131 (12) | |
H323 | 0.901152 | 0.716776 | 0.926826 | 0.157* | |
C322 | 0.8956 (4) | 0.8065 (19) | 0.8907 (6) | 0.107 (9) | |
H322 | 0.884085 | 0.816295 | 0.894050 | 0.128* | |
C369 | 0.6689 (3) | 0.370 (2) | 0.4945 (8) | 0.136 (14) | |
H369 | 0.675379 | 0.339147 | 0.512542 | 0.163* | |
C3A | 0.5482 (4) | 0.3292 (15) | 0.7723 (6) | 0.055 (7) | 0.5208 |
H3A | 0.555560 | 0.373426 | 0.783899 | 0.066* | 0.5208 |
C367 | 0.7147 (4) | 0.6604 (16) | 0.4363 (6) | 0.102 (8) | |
H367 | 0.702968 | 0.645393 | 0.428513 | 0.123* | |
C377 | 0.6102 (3) | 0.2147 (14) | 0.4173 (6) | 0.086 (6) | |
H377 | 0.609415 | 0.256734 | 0.400037 | 0.103* | |
C366 | 0.7235 (4) | 0.7383 (18) | 0.4248 (6) | 0.107 (9) | |
H366 | 0.716831 | 0.775413 | 0.408817 | 0.129* | |
C359 | 0.7403 (3) | 0.250 (2) | 0.5711 (6) | 0.128 (13) | |
H359 | 0.735605 | 0.211144 | 0.585519 | 0.154* | |
O1A | 0.4953 (3) | 0.2529 (15) | 0.7002 (5) | 0.065 (6) | 0.5208 |
H1A | 0.500427 | 0.203647 | 0.699944 | 0.097* | 0.5208 |
C7A | 0.5321 (4) | 0.4537 (15) | 0.7423 (6) | 0.054 (6) | 0.5208 |
C368 | 0.6519 (3) | 0.357 (2) | 0.4868 (8) | 0.122 (11) | |
H368 | 0.646922 | 0.313329 | 0.498730 | 0.147* | |
C394 | 0.5631 (3) | −0.2286 (15) | 0.1958 (7) | 0.067 (5) | 0.69 (2) |
H394 | 0.551693 | −0.245582 | 0.185851 | 0.081* | 0.69 (2) |
C4A | 0.5344 (3) | 0.3557 (16) | 0.7492 (7) | 0.054 (6) | 0.5208 |
C404 | 0.4870 (4) | −0.1184 (19) | 0.1469 (8) | 0.112 (9) | |
H404 | 0.481635 | −0.156431 | 0.160493 | 0.134* | |
C408 | 0.4862 (4) | −0.028 (2) | 0.1026 (10) | 0.141 (14) | |
H408 | 0.479543 | −0.001992 | 0.083656 | 0.169* | |
C2A | 0.5517 (4) | 0.2392 (13) | 0.7791 (6) | 0.055 (7) | 0.5208 |
H2A | 0.561377 | 0.221336 | 0.794688 | 0.066* | 0.5208 |
C407 | 0.5038 (4) | −0.0119 (18) | 0.1092 (8) | 0.125 (11) | |
H407 | 0.508881 | 0.026434 | 0.095234 | 0.150* | |
C5A | 0.5234 (3) | 0.2919 (15) | 0.7321 (8) | 0.069 (8) | 0.5208 |
C395 | 0.5733 (3) | −0.2840 (16) | 0.2184 (7) | 0.067 (5) | 0.69 (2) |
H395 | 0.568252 | −0.336570 | 0.225684 | 0.081* | 0.69 (2) |
C8A | 0.5261 (4) | 0.5103 (15) | 0.7643 (6) | 0.067 (8) | 0.5208 |
C12A | 0.5358 (4) | 0.4903 (16) | 0.7136 (7) | 0.070 (8) | 0.5208 |
C1A | 0.5404 (4) | 0.1754 (18) | 0.7622 (7) | 0.070 (8) | 0.5208 |
H1AA | 0.542312 | 0.113591 | 0.766835 | 0.084* | 0.5208 |
C11A | 0.5342 (5) | 0.5816 (18) | 0.7073 (7) | 0.084 (10) | 0.5208 |
H11A | 0.537118 | 0.605272 | 0.687720 | 0.100* | 0.5208 |
C6A | 0.5263 (4) | 0.2010 (16) | 0.7386 (7) | 0.070 (8) | 0.5208 |
H6A | 0.518886 | 0.157138 | 0.727169 | 0.083* | 0.5208 |
C15A | 0.5463 (6) | 0.465 (3) | 0.6637 (10) | 0.106 (15) | 0.5208 |
H15A | 0.540068 | 0.433324 | 0.644707 | 0.159* | 0.5208 |
H15B | 0.558827 | 0.457735 | 0.664532 | 0.159* | 0.5208 |
H15C | 0.543417 | 0.529138 | 0.661839 | 0.159* | 0.5208 |
I317 | 0.44088 (3) | −0.03848 (13) | 0.15891 (6) | 0.0755 (7) | 0.599 (3) |
C13A | 0.5077 (4) | 0.3229 (19) | 0.7087 (9) | 0.081 (10) | 0.5208 |
H13A | 0.502208 | 0.372900 | 0.718718 | 0.097* | 0.5208 |
H13B | 0.511402 | 0.345745 | 0.688692 | 0.097* | 0.5208 |
C14A | 0.5146 (5) | 0.525 (3) | 0.8135 (9) | 0.095 (14) | 0.5208 |
H14A | 0.502197 | 0.529635 | 0.804814 | 0.143* | 0.5208 |
H14B | 0.519727 | 0.585511 | 0.814825 | 0.143* | 0.5208 |
H14C | 0.516249 | 0.498722 | 0.835290 | 0.143* | 0.5208 |
C9A | 0.5243 (5) | 0.6010 (16) | 0.7578 (7) | 0.085 (10) | 0.5208 |
H9A | 0.519999 | 0.638913 | 0.772938 | 0.103* | 0.5208 |
I418 | 0.43705 (6) | −0.0116 (2) | 0.08354 (10) | 0.0932 (14) | 0.401 (3) |
Zn49 | 0.44952 (10) | −0.1068 (4) | 0.13126 (19) | 0.076 (2) | 0.401 (3) |
I417 | 0.43977 (6) | −0.0871 (2) | 0.18594 (11) | 0.1022 (16) | 0.401 (3) |
N336 | 0.4779 (3) | −0.0792 (12) | 0.1219 (7) | 0.117 (10) | |
I410 | 0.7551 (2) | 0.0211 (7) | 0.6080 (2) | 0.082 (2) | 0.4176 |
Zn45 | 0.77200 (15) | 0.1646 (8) | 0.6038 (3) | 0.0591 (8) | 0.4176 |
I409 | 0.80259 (10) | 0.1763 (9) | 0.5941 (2) | 0.098 (3) | 0.4176 |
I408 | 0.7213 (2) | 0.0315 (10) | 0.8885 (4) | 0.0988 (13) | 0.1972 |
Zn44 | 0.7462 (3) | 0.1343 (18) | 0.9099 (5) | 0.0650 (15) | 0.1972 |
I407 | 0.77555 (17) | 0.0882 (10) | 0.9402 (3) | 0.0846 (10) | 0.1972 |
I404 | 0.92175 (11) | 0.5072 (3) | 0.94337 (11) | 0.0788 (16) | 0.4928 |
Zn42 | 0.93808 (14) | 0.6560 (6) | 0.94128 (18) | 0.069 (4) | 0.4928 |
I403 | 0.96896 (11) | 0.6650 (7) | 0.93247 (15) | 0.0872 (16) | 0.4928 |
I414 | 0.55838 (17) | −0.4789 (6) | 0.5627 (4) | 0.157 (6) | 0.3269 |
Zn47 | 0.5835 (2) | −0.3712 (14) | 0.5755 (4) | 0.114 (10) | 0.3269 |
I413 | 0.61427 (15) | −0.3984 (8) | 0.6053 (2) | 0.143 (5) | 0.3269 |
I402 | 0.8986 (2) | 0.5220 (6) | 1.2308 (3) | 0.214 (9) | 0.3341 |
Zn41 | 0.9222 (2) | 0.6333 (17) | 1.2510 (5) | 0.0667 (18) | 0.3341 |
I401 | 0.95210 (17) | 0.6055 (8) | 1.2829 (3) | 0.112 (5) | 0.3341 |
I416 | 0.58776 (15) | −0.4861 (6) | 0.2658 (3) | 0.131 (4) | 0.53 (3) |
Zn48 | 0.60567 (18) | −0.3441 (7) | 0.2639 (2) | 0.087 (4) | 0.53 (3) |
I415 | 0.63693 (16) | −0.3336 (9) | 0.2580 (2) | 0.118 (4) | 0.53 (3) |
I406 | 0.77002 (11) | 0.9921 (5) | 0.75056 (14) | 0.0635 (16) | 0.47 (2) |
Zn43 | 0.78232 (12) | 0.8944 (5) | 0.79876 (18) | 0.062 (4) | 0.47 (2) |
I405 | 0.77284 (10) | 0.9107 (4) | 0.85383 (13) | 0.083 (2) | 0.47 (2) |
I312 | 0.60315 (13) | 0.4865 (6) | 0.4141 (2) | 0.083 (3) | 0.5 |
Zn36 | 0.61535 (4) | 0.38147 (16) | 0.45877 (8) | 0.0794 (8) | |
I311 | 0.60776 (13) | 0.4120 (5) | 0.5140 (2) | 0.120 (3) | 0.5 |
I508 | 0.71116 (19) | 0.0559 (8) | 0.8675 (5) | 0.146 (6) | 0.1726 |
I507 | 0.7627 (3) | 0.0537 (10) | 0.9341 (3) | 0.177 (9) | 0.1726 |
Zn54 | 0.7381 (3) | 0.1299 (9) | 0.8973 (4) | 0.077 (6) | 0.1726 |
I502 | 0.8888 (3) | 0.5116 (18) | 1.2326 (7) | 0.080* | 0.0763 |
I501 | 0.9389 (3) | 0.5839 (14) | 1.2701 (5) | 0.080* | 0.0763 |
Zn51 | 0.9092 (6) | 0.627 (3) | 1.2380 (10) | 0.080* | 0.0763 |
C10A | 0.5285 (5) | 0.6380 (18) | 0.7296 (7) | 0.087 (11) | 0.5208 |
H10A | 0.527457 | 0.700598 | 0.725655 | 0.105* | 0.5208 |
I503 | 0.9771 (4) | 0.700 (2) | 0.9315 (8) | 0.080* | 0.0551 |
I504 | 0.9335 (4) | 0.508 (2) | 0.9444 (7) | 0.080* | 0.0551 |
Zn52 | 0.9467 (4) | 0.663 (3) | 0.9383 (6) | 0.080* | 0.0551 |
I509 | 0.8105 (5) | 0.200 (2) | 0.5954 (8) | 0.080* | 0.059 |
Zn55 | 0.7794 (7) | 0.178 (4) | 0.6011 (6) | 0.080* | 0.059 |
I510 | 0.7668 (4) | 0.017 (2) | 0.6070 (7) | 0.080* | 0.059 |
I412 | 0.60197 (11) | 0.4710 (6) | 0.4076 (2) | 0.071 (2) | 0.5 |
I411 | 0.60489 (9) | 0.3918 (4) | 0.51410 (10) | 0.0685 (10) | 0.5 |
C494 | 0.5641 (5) | −0.181 (3) | 0.2162 (10) | 0.067 (5) | 0.31 (2) |
H494 | 0.552569 | −0.170637 | 0.219182 | 0.081* | 0.31 (2) |
C495 | 0.5755 (5) | −0.231 (3) | 0.2392 (10) | 0.067 (5) | 0.31 (2) |
H495 | 0.573187 | −0.239646 | 0.260578 | 0.081* | 0.31 (2) |
C1B | 0.6639 (9) | 0.446 (3) | 0.5752 (15) | 0.085 (15) | 0.1984 |
H1B | 0.659629 | 0.504903 | 0.570403 | 0.102* | 0.1984 |
C6B | 0.6524 (7) | 0.375 (4) | 0.5737 (15) | 0.089 (14) | 0.1984 |
H6B | 0.640304 | 0.385060 | 0.568082 | 0.107* | 0.1984 |
C3B | 0.6878 (6) | 0.346 (4) | 0.5904 (16) | 0.089 (14) | 0.1984 |
H3B | 0.699947 | 0.335763 | 0.595914 | 0.106* | 0.1984 |
C5B | 0.6588 (5) | 0.289 (3) | 0.5804 (15) | 0.086 (13) | 0.1984 |
C4B | 0.6764 (6) | 0.275 (3) | 0.5891 (13) | 0.089 (12) | 0.1984 |
C2B | 0.6816 (8) | 0.432 (3) | 0.5836 (17) | 0.094 (15) | 0.1984 |
H2B | 0.689419 | 0.481055 | 0.584767 | 0.113* | 0.1984 |
C7B | 0.6833 (6) | 0.181 (3) | 0.5970 (11) | 0.096 (12) | 0.1984 |
C12B | 0.6807 (6) | 0.138 (3) | 0.6251 (11) | 0.094 (13) | 0.1984 |
C10B | 0.6978 (9) | 0.014 (4) | 0.6126 (17) | 0.101 (15) | 0.1984 |
H10B | 0.702853 | −0.043622 | 0.617855 | 0.121* | 0.1984 |
C13B | 0.6466 (9) | 0.213 (5) | 0.5830 (17) | 0.103 (17) | 0.1984 |
H13C | 0.653315 | 0.157359 | 0.588725 | 0.124* | 0.1984 |
H13D | 0.639843 | 0.225582 | 0.600464 | 0.124* | 0.1984 |
O3B | 0.6712 (8) | 0.179 (4) | 0.6454 (13) | 0.090 (14) | 0.1984 |
C9B | 0.7005 (8) | 0.057 (4) | 0.5845 (16) | 0.099 (15) | 0.1984 |
H9B | 0.707406 | 0.029694 | 0.570660 | 0.119* | 0.1984 |
O1B | 0.6351 (10) | 0.200 (7) | 0.5530 (17) | 0.13 (3) | 0.1984 |
H1BA | 0.633085 | 0.145422 | 0.549946 | 0.200* | 0.1984 |
C11B | 0.6879 (9) | 0.054 (3) | 0.6329 (14) | 0.099 (15) | 0.1984 |
H11B | 0.685936 | 0.024164 | 0.652139 | 0.119* | 0.1984 |
C802 | 0.8623 (7) | 0.238 (3) | 0.6426 (13) | 0.114 (15) | 0.3409 |
H80A | 0.852834 | 0.258439 | 0.653880 | 0.137* | 0.3409 |
H80B | 0.865631 | 0.289101 | 0.629790 | 0.137* | 0.3409 |
C803 | 0.8779 (6) | 0.208 (4) | 0.6678 (13) | 0.117 (15) | 0.3409 |
H80C | 0.887656 | 0.192331 | 0.656543 | 0.141* | 0.3409 |
H80D | 0.881753 | 0.258414 | 0.682872 | 0.141* | 0.3409 |
C804 | 0.8733 (7) | 0.127 (4) | 0.6874 (9) | 0.116 (15) | 0.3409 |
H80E | 0.883757 | 0.107425 | 0.702762 | 0.139* | 0.3409 |
H80F | 0.864385 | 0.144422 | 0.700331 | 0.139* | 0.3409 |
C805 | 0.8666 (7) | 0.049 (3) | 0.6647 (13) | 0.117 (15) | 0.3409 |
H80G | 0.876074 | 0.026364 | 0.653925 | 0.141* | 0.3409 |
H80H | 0.862882 | −0.000695 | 0.677680 | 0.141* | 0.3409 |
C806 | 0.8513 (5) | 0.078 (3) | 0.6386 (12) | 0.102 (14) | 0.3409 |
H80I | 0.841207 | 0.091906 | 0.649143 | 0.122* | 0.3409 |
H80J | 0.847967 | 0.027539 | 0.623271 | 0.122* | 0.3409 |
C801 | 0.8558 (7) | 0.160 (4) | 0.6195 (9) | 0.111 (15) | 0.3409 |
H80K | 0.845353 | 0.179487 | 0.604114 | 0.134* | 0.3409 |
H80L | 0.864822 | 0.143893 | 0.606658 | 0.134* | 0.3409 |
C15B | 0.6728 (14) | 0.146 (7) | 0.6780 (15) | 0.09 (2) | 0.1984 |
H15D | 0.674057 | 0.080714 | 0.678045 | 0.135* | 0.1984 |
H15E | 0.662370 | 0.161922 | 0.686902 | 0.135* | 0.1984 |
H15F | 0.682959 | 0.172883 | 0.691509 | 0.135* | 0.1984 |
C8B | 0.6931 (7) | 0.140 (4) | 0.5765 (12) | 0.106 (14) | 0.1984 |
O2B | 0.6944 (10) | 0.190 (4) | 0.5493 (15) | 0.119 (17) | 0.1984 |
C14B | 0.702 (2) | 0.149 (10) | 0.524 (3) | 0.13 (3) | 0.1984 |
H14D | 0.692729 | 0.141749 | 0.504417 | 0.199* | 0.1984 |
H14E | 0.706579 | 0.090669 | 0.530805 | 0.199* | 0.1984 |
H14F | 0.710958 | 0.187801 | 0.518150 | 0.199* | 0.1984 |
C810 | 0.6880 (6) | 0.357 (4) | 0.7818 (8) | 0.110 (16) | 0.3307 |
H81A | 0.696685 | 0.372044 | 0.768059 | 0.132* | 0.3307 |
H81B | 0.677403 | 0.335660 | 0.767234 | 0.132* | 0.3307 |
C811 | 0.6951 (7) | 0.281 (3) | 0.8051 (11) | 0.118 (16) | 0.3307 |
H81C | 0.685847 | 0.259432 | 0.816837 | 0.141* | 0.3307 |
H81D | 0.698550 | 0.229619 | 0.792479 | 0.141* | 0.3307 |
C812 | 0.7107 (5) | 0.312 (4) | 0.8298 (10) | 0.117 (16) | 0.3307 |
H81E | 0.714575 | 0.263317 | 0.845352 | 0.140* | 0.3307 |
H81F | 0.720357 | 0.327045 | 0.818238 | 0.140* | 0.3307 |
C807 | 0.7063 (7) | 0.395 (4) | 0.8487 (9) | 0.128 (17) | 0.3307 |
H80M | 0.697867 | 0.377740 | 0.862777 | 0.153* | 0.3307 |
H80N | 0.716916 | 0.416496 | 0.862890 | 0.153* | 0.3307 |
C808 | 0.6986 (7) | 0.471 (3) | 0.8261 (12) | 0.124 (17) | 0.3307 |
H80O | 0.694470 | 0.518935 | 0.839303 | 0.149* | 0.3307 |
H80P | 0.707866 | 0.496900 | 0.815433 | 0.149* | 0.3307 |
C809 | 0.6836 (6) | 0.441 (4) | 0.7999 (11) | 0.115 (16) | 0.3307 |
H80Q | 0.680555 | 0.489673 | 0.784067 | 0.138* | 0.3307 |
H80R | 0.673422 | 0.428079 | 0.810248 | 0.138* | 0.3307 |
C814 | 0.6956 (9) | 0.702 (5) | 0.6777 (15) | 0.080* | 0.1901 |
H81G | 0.689608 | 0.665024 | 0.692107 | 0.096* | 0.1901 |
H81H | 0.707983 | 0.705420 | 0.687627 | 0.096* | 0.1901 |
C813 | 0.6938 (8) | 0.657 (5) | 0.6441 (17) | 0.080* | 0.1901 |
H81I | 0.698294 | 0.594693 | 0.646766 | 0.096* | 0.1901 |
H81J | 0.700884 | 0.689843 | 0.630460 | 0.096* | 0.1901 |
C818 | 0.6748 (9) | 0.655 (4) | 0.6271 (17) | 0.080* | 0.1901 |
H81K | 0.673991 | 0.629037 | 0.605135 | 0.096* | 0.1901 |
H81L | 0.667955 | 0.617398 | 0.639717 | 0.096* | 0.1901 |
C817 | 0.6671 (9) | 0.751 (5) | 0.6242 (14) | 0.080* | 0.1901 |
H81M | 0.673276 | 0.787096 | 0.609951 | 0.096* | 0.1901 |
H81N | 0.654762 | 0.747707 | 0.614083 | 0.096* | 0.1901 |
C816 | 0.6688 (8) | 0.796 (5) | 0.6578 (17) | 0.080* | 0.1901 |
H81O | 0.661654 | 0.762779 | 0.671276 | 0.096* | 0.1901 |
H81P | 0.664412 | 0.857841 | 0.655074 | 0.096* | 0.1901 |
C815 | 0.6878 (9) | 0.797 (4) | 0.6751 (17) | 0.080* | 0.1901 |
H81Q | 0.694661 | 0.835658 | 0.662964 | 0.096* | 0.1901 |
H81R | 0.688409 | 0.822057 | 0.697252 | 0.096* | 0.1901 |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
I306 | 0.085 (4) | 0.045 (3) | 0.183 (6) | −0.009 (2) | −0.020 (4) | 0.039 (3) |
I310 | 0.164 (6) | 0.0411 (16) | 0.038 (3) | 0.001 (2) | 0.035 (3) | −0.0191 (18) |
I315 | 0.078 (3) | 0.080 (3) | 0.050 (3) | 0.001 (3) | 0.0232 (18) | −0.021 (2) |
I316 | 0.090 (5) | 0.0284 (17) | 0.065 (2) | 0.0007 (15) | 0.0089 (18) | −0.0099 (15) |
I305 | 0.098 (3) | 0.040 (2) | 0.185 (6) | 0.0029 (17) | 0.027 (3) | −0.017 (3) |
I301 | 0.097 (3) | 0.061 (3) | 0.149 (5) | 0.038 (2) | 0.071 (3) | 0.032 (3) |
I309 | 0.129 (6) | 0.130 (5) | 0.052 (2) | 0.029 (4) | 0.045 (3) | −0.014 (2) |
I302 | 0.125 (2) | 0.055 (2) | 0.0702 (18) | −0.0074 (17) | 0.0401 (19) | −0.0277 (14) |
I313 | 0.1137 (18) | 0.0603 (13) | 0.066 (2) | 0.0220 (13) | 0.0312 (15) | 0.0181 (13) |
I314 | 0.145 (3) | 0.0263 (14) | 0.0804 (13) | −0.0082 (13) | 0.0312 (15) | −0.0049 (10) |
I304 | 0.170 (7) | 0.028 (2) | 0.135 (5) | 0.010 (3) | −0.007 (4) | −0.016 (2) |
I303 | 0.097 (5) | 0.183 (9) | 0.140 (6) | 0.064 (5) | −0.024 (3) | −0.078 (5) |
I307 | 0.129 (3) | 0.0789 (19) | 0.0593 (10) | 0.0277 (17) | 0.0539 (17) | 0.0270 (11) |
I308 | 0.166 (4) | 0.0453 (15) | 0.101 (3) | −0.0225 (18) | 0.070 (2) | −0.0201 (15) |
I318 | 0.0909 (15) | 0.0442 (10) | 0.0952 (17) | −0.0098 (10) | −0.0204 (12) | 0.0361 (11) |
Zn35 | 0.101 (2) | 0.0473 (15) | 0.0352 (10) | 0.0152 (14) | 0.0292 (11) | 0.0021 (9) |
Zn38 | 0.082 (5) | 0.038 (4) | 0.030 (4) | 0.002 (3) | 0.013 (3) | 0.001 (3) |
Zn33 | 0.058 (5) | 0.029 (4) | 0.151 (9) | −0.009 (3) | 0.005 (4) | 0.011 (4) |
Zn31 | 0.120 (3) | 0.039 (3) | 0.0562 (14) | 0.028 (3) | 0.0582 (19) | 0.0150 (16) |
Zn32 | 0.107 (8) | 0.030 (6) | 0.074 (9) | 0.014 (5) | −0.006 (5) | −0.009 (5) |
Zn37 | 0.121 (3) | 0.023 (2) | 0.049 (3) | 0.004 (3) | 0.019 (2) | 0.004 (2) |
Zn34 | 0.119 (4) | 0.0377 (17) | 0.052 (2) | 0.010 (3) | 0.052 (3) | −0.0050 (15) |
Zn39 | 0.073 (2) | 0.0234 (16) | 0.061 (2) | −0.0004 (15) | −0.0004 (19) | 0.0046 (15) |
N316 | 0.082 (9) | 0.025 (6) | 0.040 (6) | 0.009 (6) | 0.017 (6) | 0.000 (5) |
N304 | 0.100 (10) | 0.017 (5) | 0.055 (7) | 0.006 (6) | 0.031 (7) | 0.007 (5) |
N318 | 0.096 (10) | 0.039 (7) | 0.044 (7) | 0.012 (7) | 0.021 (7) | 0.002 (5) |
N310 | 0.073 (9) | 0.031 (6) | 0.062 (8) | 0.003 (6) | 0.012 (7) | 0.007 (6) |
N330 | 0.114 (12) | 0.021 (6) | 0.060 (8) | 0.009 (7) | 0.031 (8) | 0.006 (5) |
N302 | 0.110 (12) | 0.025 (6) | 0.060 (8) | 0.016 (7) | 0.034 (8) | 0.008 (6) |
N328 | 0.106 (11) | 0.035 (7) | 0.058 (8) | 0.026 (7) | 0.033 (8) | 0.019 (6) |
N313 | 0.092 (10) | 0.042 (7) | 0.054 (8) | −0.011 (7) | 0.022 (7) | 0.008 (6) |
N312 | 0.076 (9) | 0.031 (7) | 0.083 (10) | −0.008 (6) | 0.013 (8) | 0.000 (7) |
N334 | 0.111 (13) | 0.026 (7) | 0.065 (9) | 0.007 (8) | 0.008 (9) | −0.005 (6) |
N315 | 0.114 (11) | 0.023 (6) | 0.044 (7) | −0.004 (6) | 0.032 (7) | −0.004 (5) |
N320 | 0.101 (12) | 0.061 (9) | 0.048 (7) | 0.001 (8) | 0.030 (7) | 0.023 (7) |
N308 | 0.081 (11) | 0.066 (10) | 0.059 (8) | −0.016 (8) | 0.011 (7) | 0.019 (7) |
N326 | 0.117 (13) | 0.024 (6) | 0.082 (10) | 0.007 (7) | 0.053 (9) | 0.014 (6) |
N317 | 0.145 (14) | 0.030 (7) | 0.050 (7) | 0.006 (8) | 0.054 (8) | −0.015 (6) |
N333 | 0.108 (12) | 0.043 (8) | 0.050 (8) | 0.001 (8) | 0.014 (7) | −0.008 (6) |
N311 | 0.088 (11) | 0.043 (8) | 0.077 (10) | −0.009 (8) | 0.041 (9) | −0.005 (7) |
N306 | 0.120 (13) | 0.018 (6) | 0.061 (8) | 0.013 (7) | 0.010 (8) | 0.008 (6) |
N322 | 0.109 (12) | 0.036 (7) | 0.041 (7) | 0.009 (7) | 0.031 (7) | 0.010 (5) |
C343 | 0.092 (11) | 0.016 (6) | 0.044 (7) | −0.006 (6) | 0.026 (7) | −0.009 (5) |
N303 | 0.120 (12) | 0.030 (6) | 0.041 (6) | 0.019 (7) | 0.035 (7) | 0.007 (5) |
N309 | 0.097 (11) | 0.036 (7) | 0.051 (7) | −0.003 (7) | 0.014 (7) | 0.014 (6) |
N305 | 0.147 (17) | 0.030 (8) | 0.094 (13) | 0.005 (9) | −0.039 (12) | −0.001 (8) |
N314 | 0.102 (11) | 0.025 (6) | 0.069 (9) | −0.002 (7) | 0.035 (8) | 0.000 (6) |
N307 | 0.125 (14) | 0.041 (8) | 0.046 (7) | 0.011 (8) | 0.019 (8) | −0.004 (6) |
N321 | 0.123 (13) | 0.059 (9) | 0.040 (7) | −0.012 (9) | 0.043 (8) | 0.014 (6) |
N325 | 0.097 (12) | 0.032 (7) | 0.086 (11) | −0.009 (7) | 0.024 (9) | 0.019 (7) |
N329 | 0.148 (15) | 0.038 (7) | 0.043 (7) | 0.000 (8) | 0.028 (8) | −0.003 (6) |
N332 | 0.095 (12) | 0.052 (9) | 0.061 (9) | 0.000 (8) | 0.002 (8) | −0.007 (7) |
C307 | 0.116 (13) | 0.025 (7) | 0.029 (7) | 0.002 (7) | 0.034 (7) | −0.006 (5) |
C325 | 0.080 (12) | 0.037 (8) | 0.053 (9) | 0.001 (8) | 0.037 (8) | 0.006 (7) |
N319 | 0.099 (11) | 0.057 (8) | 0.033 (6) | 0.000 (8) | 0.037 (7) | 0.008 (6) |
N327 | 0.143 (15) | 0.031 (7) | 0.066 (9) | 0.008 (8) | 0.042 (9) | 0.022 (6) |
C360 | 0.083 (12) | 0.059 (10) | 0.043 (8) | 0.000 (9) | 0.032 (8) | 0.024 (7) |
C324 | 0.084 (12) | 0.037 (8) | 0.041 (8) | −0.002 (8) | 0.014 (7) | 0.006 (6) |
C342 | 0.095 (12) | 0.028 (7) | 0.047 (8) | −0.003 (7) | 0.024 (8) | −0.002 (6) |
N301 | 0.19 (2) | 0.058 (10) | 0.076 (11) | 0.055 (12) | 0.089 (12) | 0.014 (8) |
N335 | 0.131 (15) | 0.057 (10) | 0.047 (8) | 0.004 (10) | 0.023 (9) | −0.008 (7) |
C306 | 0.102 (13) | 0.024 (7) | 0.055 (9) | 0.019 (7) | 0.041 (9) | 0.016 (6) |
C321 | 0.082 (12) | 0.041 (9) | 0.053 (9) | 0.012 (8) | 0.011 (8) | −0.003 (7) |
C352 | 0.088 (12) | 0.039 (8) | 0.046 (8) | 0.014 (8) | 0.026 (8) | 0.009 (6) |
N331 | 0.094 (12) | 0.052 (9) | 0.100 (12) | 0.001 (8) | 0.029 (10) | 0.031 (9) |
C334 | 0.093 (13) | 0.025 (7) | 0.060 (9) | −0.001 (8) | 0.011 (8) | 0.003 (7) |
N323 | 0.096 (12) | 0.058 (10) | 0.082 (11) | 0.012 (9) | 0.019 (9) | 0.022 (8) |
C390 | 0.110 (15) | 0.056 (11) | 0.055 (10) | 0.015 (10) | 0.037 (10) | 0.020 (8) |
C327 | 0.085 (12) | 0.025 (7) | 0.064 (9) | 0.011 (7) | 0.030 (8) | 0.014 (7) |
C316 | 0.087 (12) | 0.035 (8) | 0.052 (9) | 0.002 (8) | 0.021 (8) | 0.011 (7) |
C349 | 0.121 (15) | 0.026 (7) | 0.050 (8) | −0.009 (8) | 0.050 (9) | −0.014 (6) |
C393 | 0.078 (12) | 0.034 (8) | 0.080 (12) | 0.001 (8) | 0.013 (9) | 0.016 (8) |
C385 | 0.134 (17) | 0.024 (7) | 0.060 (10) | −0.006 (9) | 0.037 (10) | 0.002 (7) |
C314 | 0.102 (14) | 0.033 (8) | 0.068 (11) | 0.014 (9) | 0.007 (10) | −0.014 (8) |
C345 | 0.086 (11) | 0.024 (7) | 0.040 (7) | 0.002 (7) | 0.015 (7) | −0.006 (5) |
C396 | 0.093 (14) | 0.039 (9) | 0.062 (10) | 0.001 (9) | −0.004 (9) | −0.002 (8) |
C354 | 0.120 (15) | 0.040 (8) | 0.036 (7) | 0.006 (9) | 0.035 (8) | −0.004 (6) |
C326 | 0.117 (15) | 0.033 (8) | 0.035 (7) | −0.012 (9) | 0.020 (8) | 0.012 (6) |
C363 | 0.103 (14) | 0.045 (9) | 0.049 (9) | 0.000 (9) | 0.047 (9) | 0.015 (7) |
C381 | 0.110 (14) | 0.022 (7) | 0.051 (9) | 0.009 (8) | 0.013 (8) | 0.013 (6) |
N324 | 0.147 (17) | 0.054 (10) | 0.062 (10) | −0.018 (11) | 0.058 (11) | −0.007 (8) |
C339 | 0.095 (12) | 0.022 (7) | 0.054 (9) | −0.003 (7) | 0.018 (8) | −0.003 (6) |
C384 | 0.121 (15) | 0.029 (8) | 0.048 (9) | 0.005 (9) | 0.025 (9) | 0.003 (6) |
C361 | 0.107 (15) | 0.052 (10) | 0.036 (8) | −0.001 (10) | 0.042 (9) | 0.017 (7) |
C357 | 0.092 (13) | 0.049 (9) | 0.044 (8) | 0.004 (8) | 0.036 (8) | 0.012 (7) |
C379 | 0.091 (13) | 0.039 (9) | 0.074 (11) | 0.011 (8) | 0.034 (10) | 0.018 (8) |
C378 | 0.104 (14) | 0.043 (9) | 0.045 (8) | −0.006 (9) | 0.022 (8) | 0.011 (7) |
C344 | 0.083 (11) | 0.040 (8) | 0.044 (8) | 0.007 (8) | 0.013 (7) | 0.010 (6) |
C353 | 0.147 (18) | 0.042 (9) | 0.036 (8) | −0.012 (10) | 0.035 (9) | 0.006 (7) |
C375 | 0.110 (14) | 0.044 (9) | 0.048 (9) | 0.005 (9) | 0.028 (9) | 0.021 (7) |
C370 | 0.088 (13) | 0.047 (10) | 0.082 (12) | 0.011 (9) | 0.036 (10) | 0.027 (9) |
C397 | 0.107 (17) | 0.057 (11) | 0.056 (10) | 0.017 (11) | −0.002 (10) | −0.010 (9) |
C309 | 0.117 (14) | 0.032 (8) | 0.038 (7) | 0.016 (8) | 0.021 (8) | 0.004 (6) |
C399 | 0.129 (17) | 0.038 (8) | 0.035 (7) | 0.020 (10) | 0.022 (9) | 0.004 (6) |
C362 | 0.116 (16) | 0.048 (10) | 0.049 (9) | −0.006 (10) | 0.031 (9) | 0.014 (8) |
C313 | 0.115 (15) | 0.033 (8) | 0.055 (9) | −0.013 (9) | 0.019 (9) | −0.002 (7) |
C348 | 0.120 (15) | 0.032 (8) | 0.049 (9) | 0.004 (9) | 0.031 (9) | −0.006 (7) |
C328 | 0.088 (13) | 0.033 (8) | 0.080 (12) | −0.008 (8) | 0.012 (10) | 0.007 (8) |
C315 | 0.133 (17) | 0.029 (8) | 0.053 (9) | −0.006 (9) | 0.020 (10) | 0.015 (7) |
C308 | 0.088 (12) | 0.035 (8) | 0.047 (8) | 0.014 (7) | 0.029 (8) | 0.009 (6) |
C373 | 0.15 (2) | 0.041 (10) | 0.091 (15) | −0.004 (12) | 0.033 (14) | −0.004 (10) |
C388 | 0.118 (15) | 0.039 (9) | 0.057 (9) | 0.018 (9) | 0.045 (10) | 0.009 (7) |
C380 | 0.122 (15) | 0.017 (6) | 0.059 (9) | 0.016 (8) | 0.043 (9) | 0.006 (6) |
C391 | 0.083 (12) | 0.054 (10) | 0.064 (10) | −0.012 (9) | 0.009 (9) | 0.015 (8) |
C392 | 0.103 (16) | 0.069 (12) | 0.045 (9) | −0.003 (11) | 0.018 (9) | 0.016 (8) |
C364 | 0.17 (2) | 0.046 (10) | 0.029 (7) | −0.014 (12) | 0.040 (10) | −0.003 (7) |
C331 | 0.069 (11) | 0.080 (14) | 0.081 (12) | −0.003 (10) | 0.033 (9) | 0.032 (11) |
C320 | 0.116 (17) | 0.037 (9) | 0.057 (10) | 0.003 (9) | 0.013 (10) | −0.004 (7) |
C355 | 0.096 (14) | 0.054 (11) | 0.087 (13) | −0.018 (10) | 0.020 (11) | 0.025 (10) |
C319 | 0.104 (15) | 0.049 (10) | 0.078 (13) | 0.008 (10) | 0.017 (11) | 0.018 (9) |
C312 | 0.098 (15) | 0.048 (10) | 0.078 (13) | −0.004 (10) | −0.010 (11) | −0.005 (9) |
C305 | 0.115 (16) | 0.051 (10) | 0.067 (11) | 0.008 (10) | 0.033 (11) | 0.006 (9) |
C340 | 0.138 (18) | 0.037 (9) | 0.064 (11) | −0.009 (10) | 0.040 (11) | 0.010 (8) |
C317 | 0.145 (18) | 0.045 (9) | 0.038 (8) | −0.009 (10) | 0.037 (10) | −0.012 (7) |
C310 | 0.149 (19) | 0.034 (8) | 0.038 (8) | 0.011 (10) | 0.014 (9) | −0.004 (7) |
C406 | 0.100 (17) | 0.026 (9) | 0.16 (2) | −0.001 (10) | 0.007 (16) | −0.026 (12) |
C341 | 0.096 (13) | 0.034 (8) | 0.073 (11) | −0.011 (8) | 0.023 (10) | 0.003 (8) |
C351 | 0.134 (17) | 0.043 (9) | 0.048 (9) | −0.003 (10) | 0.046 (10) | 0.011 (7) |
C338 | 0.16 (2) | 0.026 (8) | 0.060 (10) | −0.012 (10) | 0.045 (12) | −0.002 (7) |
C389 | 0.146 (19) | 0.048 (10) | 0.065 (11) | 0.008 (11) | 0.048 (12) | 0.032 (9) |
C332 | 0.080 (15) | 0.11 (2) | 0.15 (2) | −0.029 (14) | 0.000 (15) | 0.077 (19) |
C301 | 0.22 (3) | 0.052 (11) | 0.057 (11) | 0.026 (14) | 0.075 (15) | 0.022 (9) |
C401 | 0.15 (2) | 0.050 (11) | 0.071 (12) | −0.004 (12) | 0.014 (13) | 0.041 (10) |
C330 | 0.113 (18) | 0.067 (12) | 0.057 (10) | 0.023 (12) | 0.032 (11) | 0.021 (9) |
C302 | 0.27 (3) | 0.043 (10) | 0.043 (9) | 0.023 (14) | 0.091 (15) | 0.007 (8) |
C347 | 0.30 (4) | 0.039 (10) | 0.055 (11) | −0.018 (16) | 0.092 (17) | 0.002 (8) |
C400 | 0.128 (19) | 0.049 (11) | 0.057 (10) | −0.005 (11) | −0.007 (11) | −0.001 (8) |
C346 | 0.18 (2) | 0.030 (8) | 0.053 (10) | −0.010 (11) | 0.042 (12) | −0.021 (7) |
C387 | 0.18 (2) | 0.038 (9) | 0.073 (12) | 0.037 (11) | 0.083 (14) | 0.027 (8) |
C337 | 0.15 (2) | 0.049 (11) | 0.080 (13) | −0.037 (13) | 0.043 (14) | −0.011 (10) |
C335 | 0.106 (17) | 0.054 (12) | 0.111 (17) | −0.010 (11) | 0.010 (13) | 0.047 (12) |
C350 | 0.20 (2) | 0.043 (9) | 0.030 (8) | 0.001 (12) | 0.045 (11) | 0.000 (7) |
C333 | 0.080 (15) | 0.13 (2) | 0.14 (2) | −0.010 (14) | 0.010 (14) | 0.095 (19) |
C311 | 0.13 (2) | 0.073 (15) | 0.094 (17) | 0.016 (14) | −0.015 (14) | −0.053 (14) |
C329 | 0.107 (15) | 0.050 (10) | 0.069 (11) | −0.012 (10) | 0.036 (11) | −0.019 (9) |
C303 | 0.133 (17) | 0.055 (11) | 0.058 (10) | 0.034 (11) | 0.051 (11) | 0.029 (9) |
O3A | 0.062 (12) | 0.039 (11) | 0.083 (14) | −0.005 (9) | 0.012 (10) | 0.026 (10) |
C356 | 0.106 (16) | 0.053 (11) | 0.063 (11) | −0.010 (10) | 0.027 (10) | 0.017 (8) |
C336 | 0.054 (12) | 0.11 (2) | 0.15 (2) | −0.017 (12) | 0.007 (13) | 0.060 (18) |
C383 | 0.29 (4) | 0.039 (10) | 0.051 (11) | 0.007 (16) | 0.070 (17) | 0.010 (8) |
C374 | 0.125 (18) | 0.051 (11) | 0.077 (13) | 0.006 (11) | 0.032 (12) | 0.028 (10) |
C386 | 0.17 (2) | 0.036 (9) | 0.067 (11) | 0.027 (11) | 0.050 (13) | 0.030 (8) |
C398 | 0.080 (14) | 0.068 (14) | 0.113 (17) | 0.015 (11) | −0.013 (12) | −0.041 (13) |
C304 | 0.16 (2) | 0.066 (13) | 0.061 (11) | 0.009 (13) | 0.065 (13) | 0.033 (10) |
C382 | 0.18 (3) | 0.038 (10) | 0.084 (14) | −0.005 (13) | 0.046 (15) | 0.001 (10) |
C402 | 0.16 (2) | 0.087 (17) | 0.052 (11) | 0.020 (17) | 0.025 (14) | 0.046 (11) |
C371 | 0.106 (17) | 0.093 (17) | 0.090 (15) | 0.017 (13) | 0.029 (12) | 0.065 (13) |
C403 | 0.102 (17) | 0.080 (16) | 0.096 (16) | 0.021 (13) | 0.009 (13) | 0.009 (13) |
C365 | 0.17 (2) | 0.054 (11) | 0.061 (11) | −0.010 (13) | 0.063 (13) | 0.021 (9) |
C405 | 0.09 (2) | 0.12 (3) | 0.21 (4) | 0.028 (19) | −0.05 (2) | −0.04 (3) |
C318 | 0.24 (3) | 0.024 (8) | 0.053 (10) | −0.020 (12) | 0.073 (14) | −0.013 (7) |
C376 | 0.20 (3) | 0.030 (9) | 0.084 (14) | 0.006 (12) | 0.067 (16) | 0.013 (9) |
O2A | 0.110 (17) | 0.047 (12) | 0.068 (13) | 0.027 (12) | −0.004 (13) | −0.016 (11) |
C372 | 0.087 (17) | 0.15 (3) | 0.12 (2) | −0.006 (16) | 0.017 (14) | 0.08 (2) |
C358 | 0.107 (17) | 0.13 (2) | 0.123 (19) | 0.052 (16) | 0.067 (15) | 0.097 (18) |
C323 | 0.11 (2) | 0.10 (2) | 0.18 (3) | 0.023 (17) | 0.04 (2) | 0.08 (2) |
C322 | 0.113 (19) | 0.11 (2) | 0.105 (18) | 0.030 (16) | 0.040 (15) | 0.052 (16) |
C369 | 0.089 (17) | 0.13 (2) | 0.18 (3) | −0.004 (16) | 0.012 (17) | 0.12 (2) |
C3A | 0.078 (17) | 0.034 (13) | 0.061 (15) | −0.013 (13) | 0.038 (13) | −0.002 (12) |
C367 | 0.13 (2) | 0.073 (15) | 0.116 (19) | 0.017 (14) | 0.070 (16) | 0.043 (14) |
C377 | 0.095 (15) | 0.058 (12) | 0.115 (18) | 0.005 (11) | 0.049 (13) | 0.025 (12) |
C366 | 0.16 (3) | 0.091 (18) | 0.080 (15) | 0.047 (18) | 0.052 (16) | 0.059 (14) |
C359 | 0.115 (19) | 0.17 (3) | 0.115 (19) | 0.044 (18) | 0.071 (16) | 0.11 (2) |
O1A | 0.070 (14) | 0.059 (14) | 0.068 (13) | −0.017 (11) | 0.018 (11) | −0.017 (11) |
C7A | 0.056 (14) | 0.025 (12) | 0.081 (16) | 0.014 (11) | 0.007 (13) | −0.006 (12) |
C368 | 0.086 (17) | 0.12 (2) | 0.15 (3) | −0.020 (15) | 0.010 (16) | 0.09 (2) |
C394 | 0.072 (10) | 0.038 (9) | 0.093 (13) | −0.009 (8) | 0.019 (10) | 0.023 (7) |
C4A | 0.053 (14) | 0.038 (13) | 0.074 (16) | −0.005 (11) | 0.021 (12) | −0.010 (12) |
C404 | 0.11 (2) | 0.077 (17) | 0.14 (2) | −0.023 (15) | 0.009 (18) | −0.009 (17) |
C408 | 0.10 (2) | 0.073 (18) | 0.23 (4) | −0.018 (16) | −0.03 (2) | 0.00 (2) |
C2A | 0.104 (19) | 0.027 (12) | 0.045 (13) | −0.004 (13) | 0.047 (13) | −0.009 (10) |
C407 | 0.102 (19) | 0.079 (17) | 0.17 (3) | −0.002 (14) | −0.043 (19) | 0.024 (18) |
C5A | 0.075 (17) | 0.042 (14) | 0.093 (18) | 0.001 (13) | 0.023 (15) | −0.003 (14) |
C395 | 0.072 (10) | 0.038 (9) | 0.093 (13) | −0.009 (8) | 0.019 (10) | 0.023 (7) |
C8A | 0.077 (17) | 0.034 (13) | 0.082 (17) | 0.009 (13) | −0.013 (15) | −0.012 (13) |
C12A | 0.059 (15) | 0.048 (15) | 0.096 (19) | −0.006 (13) | −0.006 (14) | 0.005 (14) |
C1A | 0.12 (2) | 0.044 (15) | 0.055 (15) | 0.008 (16) | 0.035 (15) | 0.001 (13) |
C11A | 0.08 (2) | 0.067 (19) | 0.10 (2) | −0.003 (17) | −0.013 (17) | 0.031 (17) |
C6A | 0.10 (2) | 0.046 (15) | 0.073 (18) | −0.002 (15) | 0.037 (16) | 0.007 (14) |
C15A | 0.09 (3) | 0.09 (3) | 0.15 (4) | 0.02 (2) | 0.06 (3) | 0.03 (3) |
I317 | 0.0902 (15) | 0.0415 (10) | 0.0991 (16) | 0.0118 (9) | 0.0286 (11) | −0.0077 (10) |
C13A | 0.08 (2) | 0.07 (2) | 0.09 (2) | −0.017 (18) | 0.008 (18) | 0.005 (18) |
C14A | 0.08 (2) | 0.09 (3) | 0.12 (3) | 0.01 (2) | 0.03 (2) | −0.06 (3) |
C9A | 0.08 (2) | 0.056 (18) | 0.10 (2) | 0.012 (16) | −0.022 (18) | −0.005 (17) |
I418 | 0.144 (3) | 0.0418 (17) | 0.098 (3) | −0.0038 (18) | 0.035 (2) | 0.0035 (16) |
Zn49 | 0.131 (6) | 0.029 (3) | 0.076 (5) | 0.004 (3) | 0.036 (4) | −0.014 (3) |
I417 | 0.166 (4) | 0.0473 (18) | 0.111 (3) | −0.004 (2) | 0.074 (3) | −0.0333 (19) |
N336 | 0.100 (14) | 0.032 (9) | 0.19 (2) | 0.013 (9) | −0.057 (16) | −0.037 (12) |
I410 | 0.160 (5) | 0.048 (3) | 0.040 (5) | −0.022 (3) | 0.022 (4) | −0.007 (3) |
Zn45 | 0.101 (2) | 0.0473 (15) | 0.0352 (10) | 0.0152 (14) | 0.0292 (11) | 0.0021 (9) |
I409 | 0.050 (3) | 0.124 (6) | 0.121 (6) | 0.020 (3) | 0.013 (3) | −0.012 (4) |
I408 | 0.166 (4) | 0.0453 (15) | 0.101 (3) | −0.0225 (18) | 0.070 (2) | −0.0201 (15) |
Zn44 | 0.119 (4) | 0.0377 (17) | 0.052 (2) | 0.010 (3) | 0.052 (3) | −0.0050 (15) |
I407 | 0.129 (3) | 0.0789 (19) | 0.0593 (10) | 0.0277 (17) | 0.0539 (17) | 0.0270 (11) |
I404 | 0.157 (5) | 0.0300 (17) | 0.0488 (15) | 0.012 (2) | 0.017 (2) | −0.0067 (11) |
Zn42 | 0.131 (9) | 0.046 (7) | 0.030 (4) | 0.034 (5) | 0.014 (5) | −0.005 (4) |
I403 | 0.089 (3) | 0.114 (4) | 0.0554 (19) | 0.018 (3) | 0.002 (2) | −0.019 (2) |
I414 | 0.252 (14) | 0.037 (4) | 0.216 (12) | −0.020 (5) | 0.137 (10) | −0.028 (5) |
Zn47 | 0.26 (3) | 0.043 (7) | 0.055 (9) | 0.015 (11) | 0.072 (11) | −0.001 (6) |
I413 | 0.271 (13) | 0.130 (6) | 0.051 (3) | 0.099 (7) | 0.094 (6) | 0.046 (3) |
I402 | 0.52 (2) | 0.035 (3) | 0.146 (7) | −0.072 (6) | 0.222 (11) | −0.040 (3) |
Zn41 | 0.120 (3) | 0.039 (3) | 0.0562 (14) | 0.028 (3) | 0.0582 (19) | 0.0150 (16) |
I401 | 0.154 (10) | 0.097 (7) | 0.091 (5) | 0.029 (6) | 0.042 (5) | 0.079 (5) |
I416 | 0.282 (12) | 0.049 (2) | 0.069 (3) | −0.039 (4) | 0.047 (3) | 0.002 (2) |
Zn48 | 0.120 (8) | 0.042 (5) | 0.111 (8) | 0.025 (4) | 0.051 (6) | 0.031 (4) |
I415 | 0.114 (5) | 0.135 (7) | 0.108 (5) | 0.056 (5) | 0.030 (3) | 0.001 (4) |
I406 | 0.092 (3) | 0.035 (2) | 0.071 (2) | 0.0004 (17) | 0.036 (2) | −0.0036 (15) |
Zn43 | 0.117 (9) | 0.032 (5) | 0.043 (3) | 0.003 (4) | 0.036 (4) | −0.011 (3) |
I405 | 0.165 (5) | 0.043 (2) | 0.059 (3) | −0.002 (2) | 0.069 (3) | −0.0159 (15) |
I312 | 0.118 (5) | 0.035 (3) | 0.104 (4) | −0.001 (2) | 0.045 (4) | 0.006 (3) |
Zn36 | 0.0953 (19) | 0.0409 (13) | 0.105 (2) | 0.0059 (12) | 0.0254 (15) | 0.0190 (13) |
I311 | 0.133 (4) | 0.044 (3) | 0.202 (6) | −0.022 (3) | 0.075 (4) | 0.000 (3) |
I508 | 0.158 (10) | 0.077 (7) | 0.235 (16) | −0.051 (7) | 0.123 (11) | −0.102 (9) |
I507 | 0.36 (2) | 0.124 (10) | 0.073 (6) | 0.177 (13) | 0.097 (10) | 0.065 (7) |
Zn54 | 0.163 (19) | 0.023 (6) | 0.063 (10) | 0.000 (9) | 0.069 (11) | −0.008 (7) |
C10A | 0.08 (2) | 0.048 (17) | 0.11 (2) | −0.008 (16) | −0.031 (19) | 0.006 (17) |
I412 | 0.076 (2) | 0.028 (3) | 0.100 (4) | 0.0005 (17) | −0.008 (2) | 0.012 (3) |
I411 | 0.106 (3) | 0.030 (2) | 0.0740 (19) | −0.0166 (18) | 0.0281 (16) | 0.0036 (12) |
C494 | 0.072 (10) | 0.038 (9) | 0.093 (13) | −0.009 (8) | 0.019 (10) | 0.023 (7) |
C495 | 0.072 (10) | 0.038 (9) | 0.093 (13) | −0.009 (8) | 0.019 (10) | 0.023 (7) |
C1B | 0.13 (3) | 0.07 (2) | 0.07 (3) | −0.01 (2) | 0.05 (3) | −0.04 (3) |
C6B | 0.12 (3) | 0.08 (2) | 0.08 (3) | −0.018 (19) | 0.05 (3) | −0.04 (2) |
C3B | 0.12 (3) | 0.07 (2) | 0.09 (3) | −0.02 (2) | 0.05 (3) | −0.03 (2) |
C5B | 0.12 (3) | 0.07 (2) | 0.09 (3) | −0.022 (18) | 0.06 (2) | −0.04 (2) |
C4B | 0.12 (3) | 0.07 (2) | 0.09 (3) | −0.022 (18) | 0.06 (2) | −0.05 (2) |
C2B | 0.13 (3) | 0.08 (2) | 0.09 (3) | −0.02 (2) | 0.05 (3) | −0.03 (3) |
C7B | 0.11 (3) | 0.07 (2) | 0.12 (3) | −0.025 (19) | 0.05 (2) | −0.048 (19) |
C12B | 0.11 (3) | 0.06 (2) | 0.12 (3) | −0.03 (2) | 0.04 (2) | −0.047 (19) |
C10B | 0.12 (4) | 0.07 (3) | 0.12 (3) | −0.02 (2) | 0.04 (3) | −0.06 (2) |
C13B | 0.13 (3) | 0.09 (3) | 0.10 (4) | −0.03 (3) | 0.07 (3) | −0.02 (3) |
O3B | 0.11 (3) | 0.06 (3) | 0.11 (3) | −0.03 (2) | 0.04 (3) | −0.04 (2) |
C9B | 0.11 (4) | 0.07 (3) | 0.12 (3) | −0.03 (2) | 0.04 (3) | −0.06 (2) |
O1B | 0.15 (4) | 0.16 (6) | 0.11 (4) | −0.09 (4) | 0.06 (3) | 0.00 (4) |
C11B | 0.12 (4) | 0.07 (2) | 0.12 (3) | −0.02 (2) | 0.04 (3) | −0.05 (2) |
C802 | 0.09 (3) | 0.16 (4) | 0.09 (3) | 0.01 (3) | 0.02 (2) | −0.01 (2) |
C803 | 0.09 (3) | 0.17 (4) | 0.10 (3) | 0.01 (3) | 0.02 (2) | −0.01 (3) |
C804 | 0.09 (3) | 0.16 (4) | 0.09 (3) | 0.02 (3) | 0.02 (2) | −0.01 (2) |
C805 | 0.10 (3) | 0.16 (4) | 0.09 (3) | 0.02 (3) | 0.02 (2) | −0.02 (2) |
C806 | 0.07 (3) | 0.15 (4) | 0.08 (3) | 0.02 (2) | 0.039 (18) | −0.02 (2) |
C801 | 0.09 (3) | 0.16 (4) | 0.09 (3) | 0.01 (3) | 0.03 (2) | −0.01 (2) |
C15B | 0.09 (5) | 0.07 (5) | 0.11 (3) | −0.04 (4) | 0.03 (3) | −0.04 (3) |
C8B | 0.12 (3) | 0.08 (2) | 0.13 (3) | −0.02 (2) | 0.06 (2) | −0.05 (2) |
O2B | 0.14 (4) | 0.09 (3) | 0.14 (3) | 0.00 (3) | 0.08 (3) | −0.04 (2) |
C14B | 0.17 (7) | 0.11 (6) | 0.14 (5) | 0.01 (6) | 0.08 (5) | −0.05 (4) |
C810 | 0.08 (3) | 0.22 (5) | 0.045 (19) | 0.00 (3) | 0.034 (17) | 0.01 (2) |
C811 | 0.08 (3) | 0.22 (5) | 0.06 (2) | 0.00 (3) | 0.037 (18) | 0.02 (2) |
C812 | 0.08 (3) | 0.23 (5) | 0.05 (2) | −0.01 (3) | 0.038 (17) | 0.02 (2) |
C807 | 0.10 (3) | 0.23 (5) | 0.06 (2) | −0.01 (3) | 0.040 (19) | 0.01 (2) |
C808 | 0.10 (3) | 0.21 (5) | 0.07 (2) | −0.02 (3) | 0.04 (2) | 0.00 (2) |
C809 | 0.07 (3) | 0.22 (5) | 0.07 (2) | −0.01 (3) | 0.044 (17) | 0.00 (2) |
Geometric parameters (Å, º) top I306—Zn33 | 2.542 (9) | C338—H338 | 0.9500 |
I310—Zn35 | 2.556 (9) | C338—C337 | 1.36 (3) |
I315—Zn38 | 2.559 (10) | C389—H389 | 0.9500 |
I316—Zn38 | 2.531 (9) | C332—H332 | 0.9500 |
I305—Zn33 | 2.534 (10) | C332—C333 | 1.37 (3) |
I301—Zn31 | 2.530 (8) | C301—H301 | 0.9500 |
I309—Zn35 | 2.520 (9) | C301—C302 | 1.30 (2) |
I302—Zn31 | 2.518 (9) | C401—H401 | 0.9500 |
I313—Zn37 | 2.528 (8) | C401—C400 | 1.38 (3) |
I314—Zn37 | 2.524 (6) | C330—H330 | 0.9500 |
I304—Zn32 | 2.538 (11) | C302—H302 | 0.9500 |
I303—Zn32 | 2.495 (12) | C302—C303 | 1.45 (3) |
I307—Zn34 | 2.532 (6) | C347—H347 | 0.9500 |
I308—Zn34 | 2.527 (7) | C347—C346 | 1.35 (2) |
I318—Zn39 | 2.519 (4) | C400—H400 | 0.9500 |
Zn35—N318 | 2.016 (15) | C346—H346 | 0.9500 |
Zn35—N319 | 2.063 (17) | C387—H387 | 0.9500 |
Zn38—N330 | 2.045 (15) | C387—C386 | 1.39 (3) |
Zn38—N331 | 2.041 (18) | C337—H337 | 0.9500 |
Zn33—N313 | 2.124 (16) | C335—H335 | 0.9500 |
Zn33—N312 | 2.044 (16) | C335—C336 | 1.37 (3) |
Zn31—N311i | 2.01 (2) | C350—H350 | 0.9500 |
Zn31—N301 | 2.075 (17) | C333—H333 | 0.9500 |
Zn32—N306 | 2.003 (18) | C311—H311 | 0.9500 |
Zn32—N307 | 2.026 (19) | C329—H329 | 0.9500 |
Zn37—N329 | 2.067 (15) | C303—C304 | 1.38 (3) |
Zn37—N335ii | 2.12 (2) | O3A—C12A | 1.38 (3) |
Zn34—N317 | 2.084 (14) | O3A—C15A | 1.428 (19) |
Zn34—N324iii | 2.154 (18) | C356—H356 | 0.9500 |
Zn39—N305iv | 2.167 (16) | C336—H336 | 0.9500 |
Zn39—I317 | 2.525 (5) | C383—H383 | 0.9500 |
Zn39—N336 | 1.99 (2) | C383—C382 | 1.32 (3) |
N316—C343 | 1.318 (17) | C374—H374 | 0.9500 |
N316—C344 | 1.361 (19) | C386—H386 | 0.9500 |
N304—C307 | 1.320 (18) | C304—H304 | 0.9500 |
N304—C308 | 1.31 (2) | C382—H382 | 0.9500 |
N318—C354 | 1.32 (2) | C402—H402 | 0.9500 |
N318—C350 | 1.36 (2) | C402—C403 | 1.47 (3) |
N318—Zn45 | 2.005 (16) | C371—H371 | 0.9500 |
N318—Zn55 | 2.23 (5) | C371—C372 | 1.37 (3) |
N310—C325 | 1.29 (2) | C403—H403 | 0.9500 |
N310—C326 | 1.356 (19) | C365—H365 | 0.9500 |
N330—C390 | 1.36 (2) | C405—H405 | 0.9500 |
N330—C386 | 1.32 (2) | C405—C404 | 1.46 (4) |
N330—Zn48 | 2.036 (16) | C318—H318 | 0.9500 |
N302—C306 | 1.32 (2) | C376—H376 | 0.9500 |
N302—C308 | 1.373 (19) | C376—C377 | 1.41 (3) |
N328—C379 | 1.34 (2) | O2A—C8A | 1.38 (3) |
N328—C380 | 1.34 (2) | O2A—C14A | 1.438 (18) |
N313—C341 | 1.32 (2) | C372—H372 | 0.9500 |
N313—C337 | 1.32 (2) | C358—H358 | 0.9500 |
N313—Zn43 | 2.098 (16) | C358—C359 | 1.38 (3) |
N312—C332 | 1.26 (3) | C323—H323 | 0.9500 |
N312—C336 | 1.39 (3) | C323—C322 | 1.36 (3) |
N312—Zn43 | 2.051 (17) | C322—H322 | 0.9500 |
N334—C397 | 1.25 (3) | C369—H369 | 0.9500 |
N334—C398 | 1.29 (3) | C369—C368 | 1.33 (3) |
N315—C343 | 1.375 (17) | C3A—H3A | 0.9500 |
N315—C342 | 1.343 (19) | C3A—C4A | 1.378 (19) |
N320—C360 | 1.32 (2) | C3A—C2A | 1.390 (18) |
N320—C362 | 1.34 (2) | C367—H367 | 0.9500 |
N308—C324 | 1.31 (2) | C367—C366 | 1.47 (3) |
N308—C326 | 1.34 (2) | C377—H377 | 0.9500 |
N326—C378 | 1.37 (2) | C366—H366 | 0.9500 |
N326—C380 | 1.32 (2) | C359—H359 | 0.9500 |
N317—C348 | 1.337 (19) | O1A—H1A | 0.8400 |
N317—C347 | 1.38 (2) | O1A—C13A | 1.432 (18) |
N317—Zn44 | 2.09 (2) | C7A—C4A | 1.50 (3) |
N317—Zn54 | 2.05 (2) | C7A—C8A | 1.388 (19) |
N333—C396 | 1.35 (2) | C7A—C12A | 1.392 (19) |
N333—C397 | 1.40 (2) | C368—H368 | 0.9500 |
N311—C330 | 1.30 (3) | C394—H394 | 0.9500 |
N311—C329 | 1.35 (3) | C394—C395 | 1.40 (3) |
N311—Zn41v | 2.21 (3) | C4A—C5A | 1.395 (18) |
N311—Zn51v | 2.30 (5) | C404—H404 | 0.9500 |
N306—C314 | 1.30 (2) | C404—N336 | 1.30 (4) |
N306—C318 | 1.34 (2) | C408—H408 | 0.9500 |
N306—Zn42 | 2.048 (16) | C408—C407 | 1.38 (4) |
N306—Zn52 | 2.36 (4) | C408—N336 | 1.35 (4) |
N322—C361 | 1.27 (2) | C2A—H2A | 0.9500 |
N322—C362 | 1.37 (2) | C2A—C1A | 1.406 (19) |
C343—C345 | 1.44 (2) | C407—H407 | 0.9500 |
N303—C307 | 1.327 (18) | C5A—C6A | 1.396 (18) |
N303—C306 | 1.41 (2) | C5A—C13A | 1.506 (19) |
N309—C325 | 1.39 (2) | C395—H395 | 0.9500 |
N309—C324 | 1.33 (2) | C8A—C9A | 1.384 (19) |
N305—C312 | 1.29 (3) | C12A—C11A | 1.389 (19) |
N305—C311 | 1.27 (3) | C1A—H1AA | 0.9500 |
N305—Zn49vi | 2.119 (17) | C1A—C6A | 1.396 (19) |
N314—C342 | 1.33 (2) | C11A—H11A | 0.9500 |
N314—C344 | 1.34 (2) | C11A—C10A | 1.386 (19) |
N307—C319 | 1.30 (2) | C6A—H6A | 0.9500 |
N307—C323 | 1.30 (3) | C15A—H15A | 0.9800 |
N307—Zn42 | 2.072 (18) | C15A—H15B | 0.9800 |
N307—Zn52 | 2.37 (4) | C15A—H15C | 0.9800 |
N321—C360 | 1.34 (2) | C13A—H13A | 0.9900 |
N321—C361 | 1.41 (3) | C13A—H13B | 0.9900 |
N325—C373 | 1.33 (3) | C14A—H14A | 0.9800 |
N325—C377 | 1.32 (3) | C14A—H14B | 0.9800 |
N325—Zn36 | 2.101 (15) | C14A—H14C | 0.9800 |
N329—C384 | 1.34 (2) | C9A—H9A | 0.9500 |
N329—C383 | 1.34 (2) | C9A—C10A | 1.390 (19) |
N329—Zn47 | 2.061 (19) | I418—Zn49 | 2.503 (8) |
N332—C396 | 1.32 (3) | Zn49—I417 | 2.543 (8) |
N332—C398 | 1.36 (3) | Zn49—N336 | 2.36 (3) |
C307—C309 | 1.50 (2) | I410—Zn45 | 2.540 (11) |
C325—C327 | 1.47 (2) | Zn45—I409 | 2.504 (11) |
N319—C355 | 1.33 (2) | I408—Zn44 | 2.525 (17) |
N319—C359 | 1.27 (3) | Zn44—I407 | 2.524 (17) |
N319—Zn45 | 2.052 (18) | I404—Zn42 | 2.572 (10) |
N319—Zn55 | 2.24 (5) | Zn42—I403 | 2.513 (11) |
N327—C379 | 1.39 (2) | I414—Zn47 | 2.526 (15) |
N327—C378 | 1.32 (2) | Zn47—I413 | 2.549 (15) |
C360—C357 | 1.49 (2) | I402—Zn41 | 2.518 (14) |
C324—C321 | 1.52 (2) | Zn41—I401 | 2.524 (14) |
C342—C339 | 1.48 (2) | I416—Zn48 | 2.550 (10) |
N301—C305 | 1.36 (2) | Zn48—I415 | 2.508 (10) |
N301—C301 | 1.37 (3) | I406—Zn43 | 2.536 (9) |
N301—Zn41 | 2.08 (2) | Zn43—I405 | 2.544 (7) |
N301—Zn51 | 2.17 (5) | I312—Zn36 | 2.495 (8) |
N335—C401 | 1.30 (3) | Zn36—I311 | 2.517 (8) |
N335—C402 | 1.28 (3) | Zn36—I412 | 2.582 (7) |
N335—Zn47vii | 1.88 (3) | Zn36—I411 | 2.582 (6) |
C306—C303 | 1.44 (2) | I508—Zn54 | 2.51 (3) |
C321—C320 | 1.33 (3) | I507—Zn54 | 2.52 (3) |
C321—C322 | 1.34 (3) | I502—Zn51 | 2.34 (5) |
C352—C344 | 1.45 (2) | I501—Zn51 | 2.56 (5) |
C352—C353 | 1.39 (2) | C10A—H10A | 0.9500 |
C352—C351 | 1.37 (2) | I503—Zn52 | 2.511 (19) |
N331—C391 | 1.33 (2) | I504—Zn52 | 2.562 (18) |
N331—C395 | 1.34 (3) | I509—Zn55 | 2.51 (7) |
N331—Zn48 | 2.072 (19) | Zn55—I510 | 2.63 (7) |
N331—C495 | 1.35 (3) | C494—H494 | 0.9500 |
C334—C326 | 1.43 (3) | C494—C495 | 1.40 (4) |
C334—C335 | 1.38 (3) | C495—H495 | 0.9500 |
C334—C333 | 1.43 (3) | C1B—H1B | 0.9500 |
N323—C372 | 1.37 (3) | C1B—C6B | 1.385 (19) |
N323—C368 | 1.27 (3) | C1B—C2B | 1.387 (19) |
N323—Zn36 | 2.059 (18) | C6B—H6B | 0.9500 |
C390—H390 | 0.9500 | C6B—C5B | 1.384 (18) |
C390—C389 | 1.32 (3) | C3B—H3B | 0.9500 |
C327—C328 | 1.42 (3) | C3B—C4B | 1.386 (19) |
C327—C331 | 1.35 (2) | C3B—C2B | 1.387 (19) |
C316—C315 | 1.35 (2) | C5B—C4B | 1.386 (19) |
C316—C308 | 1.48 (2) | C5B—C13B | 1.50 (2) |
C316—C317 | 1.40 (2) | C4B—C7B | 1.51 (7) |
C349—H349 | 0.9500 | C2B—H2B | 0.9500 |
C349—C345 | 1.41 (2) | C7B—C12B | 1.383 (18) |
C349—C348 | 1.34 (2) | C7B—C8B | 1.389 (19) |
C393—C396 | 1.48 (2) | C12B—O3B | 1.370 (18) |
C393—C392 | 1.32 (3) | C12B—C11B | 1.387 (18) |
C393—C394 | 1.38 (3) | C10B—H10B | 0.9500 |
C393—C494 | 1.42 (3) | C10B—C9B | 1.384 (19) |
C385—H385 | 0.9500 | C10B—C11B | 1.385 (19) |
C385—C381 | 1.41 (2) | C13B—H13C | 0.9900 |
C385—C384 | 1.32 (2) | C13B—H13D | 0.9900 |
C314—H314 | 0.9500 | C13B—O1B | 1.42 (2) |
C314—C315 | 1.36 (2) | O3B—C15B | 1.43 (2) |
C345—C346 | 1.44 (2) | C9B—H9B | 0.9500 |
C354—H354 | 0.9500 | C9B—C8B | 1.383 (19) |
C354—C353 | 1.38 (2) | O1B—H1BA | 0.8400 |
C363—C361 | 1.48 (2) | C11B—H11B | 0.9500 |
C363—C364 | 1.44 (3) | C802—H80A | 0.9900 |
C363—C367 | 1.37 (3) | C802—H80B | 0.9900 |
C381—C379 | 1.45 (2) | C802—C803 | 1.542 (13) |
C381—C382 | 1.44 (3) | C802—C801 | 1.540 (13) |
N324—C365 | 1.29 (3) | C803—H80C | 0.9900 |
N324—C366 | 1.33 (3) | C803—H80D | 0.9900 |
N324—Zn44viii | 1.99 (3) | C803—C804 | 1.540 (13) |
N324—Zn54viii | 2.25 (2) | C804—H80E | 0.9900 |
C339—C340 | 1.37 (2) | C804—H80F | 0.9900 |
C339—C338 | 1.43 (2) | C804—C805 | 1.539 (13) |
C384—H384 | 0.9500 | C805—H80G | 0.9900 |
C357—C356 | 1.34 (3) | C805—H80H | 0.9900 |
C357—C358 | 1.35 (2) | C805—C806 | 1.537 (13) |
C378—C375 | 1.48 (2) | C806—H80I | 0.9900 |
C353—H353 | 0.9500 | C806—H80J | 0.9900 |
C375—C374 | 1.42 (3) | C806—C801 | 1.538 (13) |
C375—C376 | 1.38 (2) | C801—H80K | 0.9900 |
C370—C362 | 1.46 (3) | C801—H80L | 0.9900 |
C370—C371 | 1.38 (3) | C15B—H15D | 0.9800 |
C370—C369 | 1.43 (3) | C15B—H15E | 0.9800 |
C397—C399 | 1.47 (3) | C15B—H15F | 0.9800 |
C309—C313 | 1.37 (2) | C8B—O2B | 1.37 (2) |
C309—C310 | 1.42 (2) | O2B—C14B | 1.43 (2) |
C399—C400 | 1.44 (3) | C14B—H14D | 0.9800 |
C399—C403 | 1.38 (3) | C14B—H14E | 0.9800 |
C313—H313 | 0.9500 | C14B—H14F | 0.9800 |
C313—C312 | 1.41 (2) | C810—H81A | 0.9900 |
C348—H348 | 0.9500 | C810—H81B | 0.9900 |
C328—H328 | 0.9500 | C810—C811 | 1.536 (13) |
C328—C329 | 1.41 (3) | C810—C809 | 1.531 (13) |
C315—H315 | 0.9500 | C811—H81C | 0.9900 |
C373—H373 | 0.9500 | C811—H81D | 0.9900 |
C373—C374 | 1.36 (3) | C811—C812 | 1.535 (13) |
C388—C380 | 1.48 (2) | C812—H81E | 0.9900 |
C388—C389 | 1.42 (3) | C812—H81F | 0.9900 |
C388—C387 | 1.41 (2) | C812—C807 | 1.533 (13) |
C391—H391 | 0.9500 | C807—H80M | 0.9900 |
C391—C392 | 1.38 (3) | C807—H80N | 0.9900 |
C392—H392 | 0.9500 | C807—C808 | 1.531 (13) |
C364—H364 | 0.9500 | C808—H80O | 0.9900 |
C364—C365 | 1.42 (2) | C808—H80P | 0.9900 |
C331—H331 | 0.9500 | C808—C809 | 1.530 (13) |
C331—C330 | 1.46 (3) | C809—H80Q | 0.9900 |
C320—H320 | 0.9500 | C809—H80R | 0.9900 |
C320—C319 | 1.41 (3) | C814—H81G | 0.9900 |
C355—H355 | 0.9500 | C814—H81H | 0.9900 |
C355—C356 | 1.39 (3) | C814—C813 | 1.539 (14) |
C319—H319 | 0.9500 | C814—C815 | 1.537 (13) |
C312—H312 | 0.9500 | C813—H81I | 0.9900 |
C305—H305 | 0.9500 | C813—H81J | 0.9900 |
C305—C304 | 1.34 (2) | C813—C818 | 1.540 (13) |
C340—H340 | 0.9500 | C818—H81K | 0.9900 |
C340—C341 | 1.41 (2) | C818—H81L | 0.9900 |
C317—H317 | 0.9500 | C818—C817 | 1.539 (13) |
C317—C318 | 1.43 (2) | C817—H81M | 0.9900 |
C310—H310 | 0.9500 | C817—H81N | 0.9900 |
C310—C311 | 1.34 (3) | C817—C816 | 1.537 (14) |
C406—C398 | 1.45 (3) | C816—H81O | 0.9900 |
C406—C405 | 1.34 (5) | C816—H81P | 0.9900 |
C406—C407 | 1.39 (4) | C816—C815 | 1.539 (14) |
C341—H341 | 0.9500 | C815—H81Q | 0.9900 |
C351—H351 | 0.9500 | C815—H81R | 0.9900 |
C351—C350 | 1.41 (2) | | |
| | | |
I309—Zn35—I310 | 124.2 (5) | C357—C356—C355 | 118.4 (17) |
N318—Zn35—I310 | 110.3 (6) | C357—C356—H356 | 120.8 |
N318—Zn35—I309 | 107.6 (6) | C355—C356—H356 | 120.8 |
N318—Zn35—N319 | 101.3 (6) | N312—C336—H336 | 118.7 |
N319—Zn35—I310 | 102.9 (6) | C335—C336—N312 | 123 (2) |
N319—Zn35—I309 | 108.1 (6) | C335—C336—H336 | 118.7 |
I316—Zn38—I315 | 122.8 (4) | N329—C383—H383 | 116.5 |
N330—Zn38—I315 | 105.2 (6) | C382—C383—N329 | 127.0 (19) |
N330—Zn38—I316 | 112.0 (6) | C382—C383—H383 | 116.5 |
N331—Zn38—I315 | 105.3 (7) | C375—C374—H374 | 119.5 |
N331—Zn38—I316 | 108.1 (6) | C373—C374—C375 | 120.9 (18) |
N331—Zn38—N330 | 101.2 (7) | C373—C374—H374 | 119.5 |
I305—Zn33—I306 | 121.4 (4) | N330—C386—C387 | 126.8 (15) |
N313—Zn33—I306 | 111.8 (5) | N330—C386—H386 | 116.6 |
N313—Zn33—I305 | 104.6 (5) | C387—C386—H386 | 116.6 |
N312—Zn33—I306 | 107.6 (6) | N334—C398—N332 | 126 (2) |
N312—Zn33—I305 | 108.0 (6) | N334—C398—C406 | 119 (2) |
N312—Zn33—N313 | 101.7 (7) | N332—C398—C406 | 115 (2) |
I302—Zn31—I301 | 124.9 (5) | C305—C304—C303 | 120 (2) |
N311i—Zn31—I301 | 110.0 (7) | C305—C304—H304 | 119.9 |
N311i—Zn31—I302 | 108.0 (7) | C303—C304—H304 | 119.9 |
N311i—Zn31—N301 | 101.0 (8) | C381—C382—H382 | 121.1 |
N301—Zn31—I301 | 102.5 (7) | C383—C382—C381 | 117.7 (18) |
N301—Zn31—I302 | 107.7 (8) | C383—C382—H382 | 121.1 |
I303—Zn32—I304 | 126.5 (6) | N335—C402—H402 | 116.8 |
N306—Zn32—I304 | 109.8 (7) | N335—C402—C403 | 126 (2) |
N306—Zn32—I303 | 106.5 (7) | C403—C402—H402 | 116.8 |
N306—Zn32—N307 | 104.3 (7) | C370—C371—H371 | 119.8 |
N307—Zn32—I304 | 103.2 (7) | C372—C371—C370 | 120.4 (19) |
N307—Zn32—I303 | 104.3 (7) | C372—C371—H371 | 119.8 |
I314—Zn37—I313 | 127.3 (4) | C399—C403—C402 | 116 (2) |
N329—Zn37—I313 | 105.2 (7) | C399—C403—H403 | 122.0 |
N329—Zn37—I314 | 109.1 (6) | C402—C403—H403 | 122.0 |
N329—Zn37—N335ii | 95.3 (7) | N324—C365—C364 | 121 (2) |
N335ii—Zn37—I313 | 109.4 (6) | N324—C365—H365 | 119.7 |
N335ii—Zn37—I314 | 105.9 (7) | C364—C365—H365 | 119.7 |
I308—Zn34—I307 | 128.5 (3) | C406—C405—H405 | 118.1 |
N317—Zn34—I307 | 106.8 (6) | C406—C405—C404 | 124 (3) |
N317—Zn34—I308 | 107.3 (5) | C404—C405—H405 | 118.1 |
N317—Zn34—N324iii | 95.4 (6) | N306—C318—C317 | 125.4 (16) |
N324iii—Zn34—I307 | 110.7 (7) | N306—C318—H318 | 117.3 |
N324iii—Zn34—I308 | 103.3 (7) | C317—C318—H318 | 117.3 |
I318—Zn39—I317 | 119.92 (16) | C375—C376—H376 | 120.8 |
N305iv—Zn39—I318 | 112.1 (5) | C375—C376—C377 | 118 (2) |
N305iv—Zn39—I317 | 102.8 (7) | C377—C376—H376 | 120.8 |
N336—Zn39—I318 | 112.2 (9) | C8A—O2A—C14A | 116 (2) |
N336—Zn39—N305iv | 104.3 (8) | N323—C372—H372 | 118.9 |
N336—Zn39—I317 | 103.9 (8) | C371—C372—N323 | 122 (2) |
C343—N316—C344 | 118.1 (13) | C371—C372—H372 | 118.9 |
C308—N304—C307 | 117.7 (13) | C357—C358—H358 | 120.6 |
C354—N318—Zn35 | 123.3 (12) | C357—C358—C359 | 119 (2) |
C354—N318—C350 | 114.2 (13) | C359—C358—H358 | 120.6 |
C354—N318—Zn45 | 125.6 (12) | N307—C323—H323 | 119.2 |
C354—N318—Zn55 | 135.2 (19) | N307—C323—C322 | 122 (2) |
C350—N318—Zn35 | 122.5 (11) | C322—C323—H323 | 119.2 |
C350—N318—Zn45 | 120.1 (11) | C321—C322—C323 | 122 (2) |
C350—N318—Zn55 | 108.6 (19) | C321—C322—H322 | 119.0 |
C325—N310—C326 | 115.5 (14) | C323—C322—H322 | 119.0 |
C390—N330—Zn38 | 121.6 (12) | C370—C369—H369 | 119.9 |
C390—N330—Zn48 | 126.5 (12) | C368—C369—C370 | 120 (2) |
C386—N330—Zn38 | 123.8 (12) | C368—C369—H369 | 119.9 |
C386—N330—C390 | 114.4 (15) | C4A—C3A—H3A | 119.3 |
C386—N330—Zn48 | 119.0 (12) | C4A—C3A—C2A | 121 (3) |
C306—N302—C308 | 116.8 (14) | C2A—C3A—H3A | 119.3 |
C379—N328—C380 | 117.5 (15) | C363—C367—H367 | 123.6 |
C341—N313—Zn33 | 118.6 (11) | C363—C367—C366 | 113 (2) |
C341—N313—C337 | 121.9 (16) | C366—C367—H367 | 123.6 |
C341—N313—Zn43 | 123.9 (11) | N325—C377—C376 | 122.6 (19) |
C337—N313—Zn33 | 119.3 (13) | N325—C377—H377 | 118.7 |
C337—N313—Zn43 | 113.9 (12) | C376—C377—H377 | 118.7 |
C332—N312—Zn33 | 123.5 (15) | N324—C366—C367 | 125 (2) |
C332—N312—C336 | 116.0 (18) | N324—C366—H366 | 117.4 |
C332—N312—Zn43 | 118.3 (14) | C367—C366—H366 | 117.4 |
C336—N312—Zn33 | 120.4 (14) | N319—C359—C358 | 123.9 (18) |
C336—N312—Zn43 | 125.4 (14) | N319—C359—H359 | 118.0 |
C397—N334—C398 | 114.4 (18) | C358—C359—H359 | 118.0 |
C342—N315—C343 | 115.0 (12) | C13A—O1A—H1A | 109.5 |
C360—N320—C362 | 114.9 (15) | C8A—C7A—C4A | 121 (2) |
C324—N308—C326 | 115.9 (15) | C8A—C7A—C12A | 118.3 (19) |
C380—N326—C378 | 113.9 (14) | C12A—C7A—C4A | 121 (2) |
C348—N317—Zn34 | 125.9 (11) | N323—C368—C369 | 126 (2) |
C348—N317—C347 | 115.3 (14) | N323—C368—H368 | 117.1 |
C348—N317—Zn44 | 126.4 (14) | C369—C368—H368 | 117.1 |
C348—N317—Zn54 | 115.4 (13) | C393—C394—H394 | 121.5 |
C347—N317—Zn34 | 115.6 (11) | C393—C394—C395 | 117 (2) |
C347—N317—Zn44 | 118.0 (13) | C395—C394—H394 | 121.5 |
C347—N317—Zn54 | 127.4 (12) | C3A—C4A—C7A | 118 (2) |
C396—N333—C397 | 110.5 (18) | C3A—C4A—C5A | 120 (2) |
Zn31v—N311—Zn41v | 2.4 (6) | C5A—C4A—C7A | 122 (2) |
Zn31v—N311—Zn51v | 25.1 (11) | C405—C404—H404 | 120.5 |
C330—N311—Zn31v | 116.7 (14) | N336—C404—C405 | 119 (3) |
C330—N311—C329 | 122.0 (16) | N336—C404—H404 | 120.5 |
C330—N311—Zn41v | 119.1 (14) | C407—C408—H408 | 118.6 |
C330—N311—Zn51v | 91.7 (16) | N336—C408—H408 | 118.6 |
C329—N311—Zn31v | 121.3 (14) | N336—C408—C407 | 123 (3) |
C329—N311—Zn41v | 118.9 (14) | C3A—C2A—H2A | 121.0 |
C329—N311—Zn51v | 146.3 (18) | C3A—C2A—C1A | 118 (3) |
Zn41v—N311—Zn51v | 27.4 (11) | C1A—C2A—H2A | 121.0 |
C314—N306—Zn32 | 123.8 (12) | C406—C407—H407 | 119.5 |
C314—N306—C318 | 114.5 (15) | C408—C407—C406 | 121 (3) |
C314—N306—Zn42 | 127.9 (12) | C408—C407—H407 | 119.5 |
C314—N306—Zn52 | 136.4 (14) | C4A—C5A—C6A | 120 (2) |
C318—N306—Zn32 | 121.5 (12) | C4A—C5A—C13A | 119 (2) |
C318—N306—Zn42 | 117.6 (12) | C6A—C5A—C13A | 121 (2) |
C318—N306—Zn52 | 106.5 (14) | N331—C395—C394 | 122 (2) |
C361—N322—C362 | 113.8 (16) | N331—C395—H395 | 118.9 |
N316—C343—N315 | 122.8 (13) | C394—C395—H395 | 118.9 |
N316—C343—C345 | 119.7 (12) | O2A—C8A—C7A | 115.6 (19) |
N315—C343—C345 | 117.5 (12) | O2A—C8A—C9A | 124 (2) |
C307—N303—C306 | 114.4 (12) | C9A—C8A—C7A | 120.1 (18) |
C324—N309—C325 | 110.4 (15) | O3A—C12A—C7A | 115.2 (19) |
C312—N305—Zn39vi | 112.1 (15) | O3A—C12A—C11A | 123 (2) |
C312—N305—Zn49vi | 136.7 (15) | C11A—C12A—C7A | 121.6 (18) |
C311—N305—Zn39vi | 127.1 (15) | C2A—C1A—H1AA | 119.3 |
C311—N305—C312 | 119.9 (18) | C6A—C1A—C2A | 121 (3) |
C311—N305—Zn49vi | 103.4 (14) | C6A—C1A—H1AA | 119.3 |
C342—N314—C344 | 116.6 (14) | C12A—C11A—H11A | 120.1 |
C319—N307—Zn32 | 127.3 (16) | C10A—C11A—C12A | 119.8 (16) |
C319—N307—C323 | 117.3 (19) | C10A—C11A—H11A | 120.1 |
C319—N307—Zn42 | 121.3 (16) | C5A—C6A—C1A | 119 (2) |
C319—N307—Zn52 | 104.6 (17) | C5A—C6A—H6A | 120.5 |
C323—N307—Zn32 | 115.4 (15) | C1A—C6A—H6A | 120.5 |
C323—N307—Zn42 | 121.3 (15) | O3A—C15A—H15A | 109.5 |
C323—N307—Zn52 | 137.8 (16) | O3A—C15A—H15B | 109.5 |
C360—N321—C361 | 110.5 (16) | O3A—C15A—H15C | 109.5 |
C373—N325—Zn36 | 118.0 (15) | H15A—C15A—H15B | 109.5 |
C377—N325—C373 | 119.5 (17) | H15A—C15A—H15C | 109.5 |
C377—N325—Zn36 | 122.3 (12) | H15B—C15A—H15C | 109.5 |
C384—N329—Zn37 | 123.8 (12) | O1A—C13A—C5A | 113 (2) |
C384—N329—Zn47 | 128.2 (13) | O1A—C13A—H13A | 109.1 |
C383—N329—Zn37 | 120.3 (12) | O1A—C13A—H13B | 109.1 |
C383—N329—C384 | 113.4 (15) | C5A—C13A—H13A | 109.1 |
C383—N329—Zn47 | 118.3 (13) | C5A—C13A—H13B | 109.1 |
C396—N332—C398 | 114.8 (18) | H13A—C13A—H13B | 107.8 |
N304—C307—N303 | 125.1 (13) | O2A—C14A—H14A | 109.5 |
N304—C307—C309 | 118.7 (12) | O2A—C14A—H14B | 109.5 |
N303—C307—C309 | 116.2 (12) | O2A—C14A—H14C | 109.5 |
N310—C325—N309 | 127.0 (14) | H14A—C14A—H14B | 109.5 |
N310—C325—C327 | 118.7 (15) | H14A—C14A—H14C | 109.5 |
N309—C325—C327 | 114.2 (15) | H14B—C14A—H14C | 109.5 |
C355—N319—Zn35 | 124.7 (15) | C8A—C9A—H9A | 119.2 |
C355—N319—Zn45 | 122.5 (15) | C8A—C9A—C10A | 121.5 (16) |
C355—N319—Zn55 | 106 (2) | C10A—C9A—H9A | 119.2 |
C359—N319—Zn35 | 118.0 (12) | N305iv—Zn49—I418 | 104.4 (6) |
C359—N319—C355 | 117.2 (17) | N305iv—Zn49—I417 | 116.6 (7) |
C359—N319—Zn45 | 120.3 (12) | N305iv—Zn49—N336 | 94.0 (8) |
C359—N319—Zn55 | 136.5 (18) | I418—Zn49—I417 | 120.7 (3) |
C378—N327—C379 | 113.8 (16) | N336—Zn49—I418 | 91.2 (7) |
N320—C360—N321 | 127.4 (16) | N336—Zn49—I417 | 124.4 (7) |
N320—C360—C357 | 118.9 (14) | C404—N336—Zn39 | 123 (2) |
N321—C360—C357 | 113.7 (17) | C404—N336—C408 | 119 (3) |
N308—C324—N309 | 128.0 (15) | C404—N336—Zn49 | 101 (2) |
N308—C324—C321 | 117.6 (14) | C408—N336—Zn39 | 119 (2) |
N309—C324—C321 | 114.3 (16) | C408—N336—Zn49 | 139.2 (19) |
N315—C342—C339 | 115.5 (13) | N318—Zn45—N319 | 102.1 (7) |
N314—C342—N315 | 124.9 (13) | N318—Zn45—I410 | 101.4 (6) |
N314—C342—C339 | 119.6 (14) | N318—Zn45—I409 | 108.2 (7) |
C305—N301—Zn31 | 124.6 (15) | N319—Zn45—I410 | 106.9 (7) |
C305—N301—C301 | 115.6 (16) | N319—Zn45—I409 | 109.0 (7) |
C305—N301—Zn41 | 121.0 (16) | I409—Zn45—I410 | 126.5 (7) |
C305—N301—Zn51 | 108 (2) | N317—Zn44—I408 | 106.2 (10) |
C301—N301—Zn31 | 119.1 (14) | N317—Zn44—I407 | 101.4 (9) |
C301—N301—Zn41 | 121.5 (16) | N324iii—Zn44—N317 | 100.4 (12) |
C301—N301—Zn51 | 135.0 (16) | N324iii—Zn44—I408 | 114.8 (12) |
C401—N335—Zn37vii | 125.4 (18) | N324iii—Zn44—I407 | 103.8 (12) |
C401—N335—Zn47vii | 135 (2) | I407—Zn44—I408 | 126.5 (12) |
C402—N335—Zn37vii | 119.8 (15) | N306—Zn42—N307 | 101.1 (6) |
C402—N335—C401 | 115 (2) | N306—Zn42—I404 | 104.6 (6) |
C402—N335—Zn47vii | 110.0 (15) | N306—Zn42—I403 | 108.2 (7) |
N302—C306—N303 | 122.7 (13) | N307—Zn42—I404 | 106.3 (7) |
N302—C306—C303 | 117.8 (16) | N307—Zn42—I403 | 111.1 (7) |
N303—C306—C303 | 119.3 (15) | I403—Zn42—I404 | 123.2 (5) |
C320—C321—C324 | 121.3 (16) | N329—Zn47—I414 | 110.6 (9) |
C320—C321—C322 | 117.1 (18) | N329—Zn47—I413 | 100.1 (8) |
C322—C321—C324 | 121.6 (19) | N335ii—Zn47—N329 | 103.5 (11) |
C353—C352—C344 | 119.8 (14) | N335ii—Zn47—I414 | 111.6 (10) |
C351—C352—C344 | 120.0 (16) | N335ii—Zn47—I413 | 98.0 (10) |
C351—C352—C353 | 120.1 (15) | I414—Zn47—I413 | 129.7 (9) |
C391—N331—Zn38 | 126.2 (15) | N311i—Zn41—I402 | 106.3 (10) |
C391—N331—C395 | 115.5 (18) | N311i—Zn41—I401 | 109.0 (10) |
C391—N331—Zn48 | 119.1 (15) | N301—Zn41—N311i | 94.5 (11) |
C391—N331—C495 | 107 (2) | N301—Zn41—I402 | 103.9 (9) |
C395—N331—Zn38 | 117.1 (13) | N301—Zn41—I401 | 108.8 (10) |
C495—N331—Zn48 | 117.4 (17) | I402—Zn41—I401 | 128.9 (11) |
C335—C334—C326 | 121.3 (16) | N330—Zn48—N331 | 100.4 (8) |
C335—C334—C333 | 115.2 (19) | N330—Zn48—I416 | 99.3 (8) |
C333—C334—C326 | 123.5 (16) | N330—Zn48—I415 | 110.8 (7) |
C372—N323—Zn36 | 122.3 (15) | N331—Zn48—I416 | 102.9 (7) |
C368—N323—C372 | 117 (2) | N331—Zn48—I415 | 112.3 (7) |
C368—N323—Zn36 | 121.1 (15) | I415—Zn48—I416 | 127.3 (5) |
N330—C390—H390 | 116.9 | N313—Zn43—I406 | 110.8 (5) |
C389—C390—N330 | 126.1 (18) | N313—Zn43—I405 | 106.2 (5) |
C389—C390—H390 | 116.9 | N312—Zn43—N313 | 102.3 (7) |
C328—C327—C325 | 120.7 (15) | N312—Zn43—I406 | 103.0 (6) |
C331—C327—C325 | 118.9 (17) | N312—Zn43—I405 | 110.9 (6) |
C331—C327—C328 | 120.4 (15) | I406—Zn43—I405 | 122.0 (4) |
C315—C316—C308 | 122.4 (15) | N325—Zn36—I312 | 115.3 (5) |
C315—C316—C317 | 119.8 (16) | N325—Zn36—I311 | 110.1 (5) |
C317—C316—C308 | 117.6 (14) | N325—Zn36—I412 | 107.6 (5) |
C345—C349—H349 | 120.5 | N325—Zn36—I411 | 102.4 (5) |
C348—C349—H349 | 120.5 | N323—Zn36—N325 | 103.4 (7) |
C348—C349—C345 | 119.0 (13) | N323—Zn36—I312 | 105.0 (5) |
C392—C393—C396 | 122.5 (17) | N323—Zn36—I311 | 104.8 (6) |
C392—C393—C394 | 117.0 (18) | N323—Zn36—I412 | 106.9 (5) |
C392—C393—C494 | 112 (2) | N323—Zn36—I411 | 110.5 (5) |
C394—C393—C396 | 117.2 (19) | I312—Zn36—I311 | 116.6 (3) |
C494—C393—C396 | 118 (2) | I411—Zn36—I412 | 124.1 (3) |
C381—C385—H385 | 120.6 | N317—Zn54—N324iii | 93.3 (9) |
C384—C385—H385 | 120.6 | N317—Zn54—I508 | 116.5 (10) |
C384—C385—C381 | 118.9 (16) | N317—Zn54—I507 | 97.1 (12) |
N306—C314—H314 | 116.9 | N324iii—Zn54—I508 | 127.6 (11) |
N306—C314—C315 | 126.2 (17) | N324iii—Zn54—I507 | 87.3 (10) |
C315—C314—H314 | 116.9 | I508—Zn54—I507 | 126.4 (9) |
C343—C345—C346 | 120.3 (13) | N311i—Zn51—I502 | 123.1 (19) |
C349—C345—C343 | 122.9 (12) | N311i—Zn51—I501 | 85.8 (15) |
C349—C345—C346 | 116.7 (14) | N301—Zn51—N311i | 89.8 (17) |
N333—C396—C393 | 115.7 (18) | N301—Zn51—I502 | 142 (2) |
N332—C396—N333 | 124.9 (17) | N301—Zn51—I501 | 83.8 (16) |
N332—C396—C393 | 119.4 (17) | I502—Zn51—I501 | 114.2 (19) |
N318—C354—H354 | 117.3 | C11A—C10A—C9A | 118.6 (16) |
N318—C354—C353 | 125.4 (16) | C11A—C10A—H10A | 120.7 |
C353—C354—H354 | 117.3 | C9A—C10A—H10A | 120.7 |
N310—C326—C334 | 119.2 (15) | N306—Zn52—N307 | 84.5 (15) |
N308—C326—N310 | 122.8 (18) | N306—Zn52—I503 | 118.6 (14) |
N308—C326—C334 | 117.8 (14) | N306—Zn52—I504 | 91.8 (12) |
C364—C363—C361 | 120.2 (17) | N307—Zn52—I503 | 122.6 (14) |
C367—C363—C361 | 118 (2) | N307—Zn52—I504 | 99.8 (13) |
C367—C363—C364 | 121.5 (17) | I503—Zn52—I504 | 128 (2) |
C385—C381—C379 | 122.6 (16) | N318—Zn55—N319 | 90 (2) |
C385—C381—C382 | 115.8 (15) | N318—Zn55—I509 | 119 (2) |
C382—C381—C379 | 121.5 (15) | N318—Zn55—I510 | 91.3 (19) |
Zn34viii—N324—Zn54viii | 30.2 (7) | N319—Zn55—I509 | 126 (2) |
C365—N324—Zn34viii | 117.9 (17) | N319—Zn55—I510 | 101 (2) |
C365—N324—C366 | 120.8 (18) | I509—Zn55—I510 | 121 (3) |
C365—N324—Zn44viii | 129.0 (19) | C393—C494—H494 | 120.7 |
C365—N324—Zn54viii | 148.0 (19) | C495—C494—C393 | 119 (3) |
C366—N324—Zn34viii | 121.3 (16) | C495—C494—H494 | 120.7 |
C366—N324—Zn44viii | 110.2 (17) | N331—C495—C494 | 118 (3) |
C366—N324—Zn54viii | 91.1 (16) | N331—C495—H495 | 120.8 |
C340—C339—C342 | 123.7 (15) | C494—C495—H495 | 120.8 |
C340—C339—C338 | 115.9 (15) | C6B—C1B—H1B | 119.7 |
C338—C339—C342 | 120.4 (14) | C6B—C1B—C2B | 120.7 (18) |
N329—C384—H384 | 116.8 | C2B—C1B—H1B | 119.7 |
C385—C384—N329 | 126.4 (16) | C1B—C6B—H6B | 120.4 |
C385—C384—H384 | 116.8 | C5B—C6B—C1B | 119.3 (18) |
N322—C361—N321 | 127.9 (15) | C5B—C6B—H6B | 120.4 |
N322—C361—C363 | 117.5 (17) | C4B—C3B—H3B | 119.9 |
N321—C361—C363 | 114.6 (18) | C4B—C3B—C2B | 120.2 (18) |
C356—C357—C360 | 122.9 (14) | C2B—C3B—H3B | 119.9 |
C356—C357—C358 | 118.6 (18) | C6B—C5B—C4B | 120.6 (17) |
C358—C357—C360 | 118.5 (18) | C6B—C5B—C13B | 120 (3) |
N328—C379—N327 | 122.6 (15) | C4B—C5B—C13B | 119 (3) |
N328—C379—C381 | 121.1 (16) | C3B—C4B—C7B | 120 (2) |
N327—C379—C381 | 116.2 (16) | C5B—C4B—C3B | 119.7 (18) |
N326—C378—C375 | 118.6 (13) | C5B—C4B—C7B | 120 (2) |
N327—C378—N326 | 127.1 (16) | C1B—C2B—H2B | 120.2 |
N327—C378—C375 | 114.1 (15) | C3B—C2B—C1B | 119.5 (18) |
N316—C344—C352 | 117.9 (14) | C3B—C2B—H2B | 120.2 |
N314—C344—N316 | 121.9 (14) | C12B—C7B—C4B | 121 (2) |
N314—C344—C352 | 120.1 (14) | C12B—C7B—C8B | 119 (2) |
C352—C353—H353 | 120.8 | C8B—C7B—C4B | 119 (2) |
C354—C353—C352 | 118.4 (14) | C7B—C12B—C11B | 121 (2) |
C354—C353—H353 | 120.8 | O3B—C12B—C7B | 119 (3) |
C374—C375—C378 | 118.9 (14) | O3B—C12B—C11B | 120 (3) |
C376—C375—C378 | 124.5 (17) | C9B—C10B—H10B | 120.1 |
C376—C375—C374 | 116.3 (18) | C9B—C10B—C11B | 120 (3) |
C371—C370—C362 | 121.5 (17) | C11B—C10B—H10B | 120.1 |
C371—C370—C369 | 114 (2) | C5B—C13B—H13C | 109.5 |
C369—C370—C362 | 124.1 (18) | C5B—C13B—H13D | 109.5 |
N334—C397—N333 | 129 (2) | H13C—C13B—H13D | 108.1 |
N334—C397—C399 | 117.3 (18) | O1B—C13B—C5B | 111 (3) |
N333—C397—C399 | 114 (2) | O1B—C13B—H13C | 109.5 |
C313—C309—C307 | 120.8 (14) | O1B—C13B—H13D | 109.5 |
C313—C309—C310 | 118.6 (15) | C12B—O3B—C15B | 118 (6) |
C310—C309—C307 | 120.6 (13) | C10B—C9B—H9B | 119.7 |
C400—C399—C397 | 122.8 (17) | C8B—C9B—C10B | 121 (2) |
C403—C399—C397 | 120 (2) | C8B—C9B—H9B | 119.7 |
C403—C399—C400 | 117.3 (19) | C13B—O1B—H1BA | 109.5 |
N320—C362—N322 | 124.9 (19) | C12B—C11B—H11B | 120.2 |
N320—C362—C370 | 117.9 (15) | C10B—C11B—C12B | 120 (2) |
N322—C362—C370 | 116.9 (17) | C10B—C11B—H11B | 120.2 |
C309—C313—H313 | 120.8 | H80A—C802—H80B | 108.1 |
C309—C313—C312 | 118.4 (17) | C803—C802—H80A | 109.6 |
C312—C313—H313 | 120.8 | C803—C802—H80B | 109.6 |
N317—C348—C349 | 126.2 (15) | C801—C802—H80A | 109.6 |
N317—C348—H348 | 116.9 | C801—C802—H80B | 109.6 |
C349—C348—H348 | 116.9 | C801—C802—C803 | 110 (2) |
C327—C328—H328 | 120.3 | C802—C803—H80C | 109.4 |
C329—C328—C327 | 119.3 (18) | C802—C803—H80D | 109.4 |
C329—C328—H328 | 120.3 | H80C—C803—H80D | 108.0 |
C316—C315—C314 | 119.4 (17) | C804—C803—C802 | 111.1 (19) |
C316—C315—H315 | 120.3 | C804—C803—H80C | 109.4 |
C314—C315—H315 | 120.3 | C804—C803—H80D | 109.4 |
N304—C308—N302 | 122.7 (14) | C803—C804—H80E | 109.5 |
N304—C308—C316 | 120.9 (13) | C803—C804—H80F | 109.5 |
N302—C308—C316 | 116.4 (14) | H80E—C804—H80F | 108.1 |
N325—C373—H373 | 119.3 | C805—C804—C803 | 110.9 (19) |
N325—C373—C374 | 121 (2) | C805—C804—H80E | 109.5 |
C374—C373—H373 | 119.3 | C805—C804—H80F | 109.5 |
C389—C388—C380 | 121.1 (15) | C804—C805—H80G | 109.3 |
C387—C388—C380 | 120.2 (16) | C804—C805—H80H | 109.3 |
C387—C388—C389 | 118.7 (17) | H80G—C805—H80H | 108.0 |
N328—C380—C388 | 117.7 (14) | C806—C805—C804 | 111.6 (19) |
N326—C380—N328 | 124.5 (15) | C806—C805—H80G | 109.3 |
N326—C380—C388 | 117.7 (14) | C806—C805—H80H | 109.3 |
N331—C391—H391 | 118.7 | C805—C806—H80I | 109.3 |
N331—C391—C392 | 122.6 (19) | C805—C806—H80J | 109.3 |
C392—C391—H391 | 118.7 | C805—C806—C801 | 111.8 (19) |
C393—C392—C391 | 119.5 (18) | H80I—C806—H80J | 107.9 |
C393—C392—H392 | 120.3 | C801—C806—H80I | 109.3 |
C391—C392—H392 | 120.3 | C801—C806—H80J | 109.3 |
C363—C364—H364 | 120.5 | C802—C801—H80K | 109.4 |
C365—C364—C363 | 119 (2) | C802—C801—H80L | 109.4 |
C365—C364—H364 | 120.5 | C806—C801—C802 | 111.2 (19) |
C327—C331—H331 | 121.5 | C806—C801—H80K | 109.4 |
C327—C331—C330 | 116.9 (19) | C806—C801—H80L | 109.4 |
C330—C331—H331 | 121.5 | H80K—C801—H80L | 108.0 |
C321—C320—H320 | 120.8 | O3B—C15B—H15D | 109.5 |
C321—C320—C319 | 118.4 (19) | O3B—C15B—H15E | 109.5 |
C319—C320—H320 | 120.8 | O3B—C15B—H15F | 109.5 |
N319—C355—H355 | 118.6 | H15D—C15B—H15E | 109.5 |
N319—C355—C356 | 123 (2) | H15D—C15B—H15F | 109.5 |
C356—C355—H355 | 118.6 | H15E—C15B—H15F | 109.5 |
N307—C319—C320 | 123 (2) | C9B—C8B—C7B | 120 (2) |
N307—C319—H319 | 118.3 | O2B—C8B—C7B | 113 (4) |
C320—C319—H319 | 118.3 | O2B—C8B—C9B | 127 (4) |
N305—C312—C313 | 120.7 (19) | C8B—O2B—C14B | 119 (9) |
N305—C312—H312 | 119.6 | O2B—C14B—H14D | 109.5 |
C313—C312—H312 | 119.6 | O2B—C14B—H14E | 109.5 |
N301—C305—H305 | 118.1 | O2B—C14B—H14F | 109.5 |
C304—C305—N301 | 124 (2) | H14D—C14B—H14E | 109.5 |
C304—C305—H305 | 118.1 | H14D—C14B—H14F | 109.5 |
C339—C340—H340 | 120.7 | H14E—C14B—H14F | 109.5 |
C339—C340—C341 | 118.5 (17) | H81A—C810—H81B | 107.9 |
C341—C340—H340 | 120.7 | C811—C810—H81A | 109.2 |
C316—C317—H317 | 122.9 | C811—C810—H81B | 109.2 |
C316—C317—C318 | 114.1 (16) | C809—C810—H81A | 109.2 |
C318—C317—H317 | 122.9 | C809—C810—H81B | 109.2 |
C309—C310—H310 | 122.3 | C809—C810—C811 | 112 (2) |
C311—C310—C309 | 115.3 (17) | C810—C811—H81C | 109.5 |
C311—C310—H310 | 122.3 | C810—C811—H81D | 109.5 |
C405—C406—C398 | 124 (3) | H81C—C811—H81D | 108.0 |
C405—C406—C407 | 115 (3) | C812—C811—C810 | 110.9 (18) |
C407—C406—C398 | 121 (3) | C812—C811—H81C | 109.5 |
N313—C341—C340 | 122.1 (16) | C812—C811—H81D | 109.5 |
N313—C341—H341 | 119.0 | C811—C812—H81E | 109.3 |
C340—C341—H341 | 119.0 | C811—C812—H81F | 109.3 |
C352—C351—H351 | 122.1 | H81E—C812—H81F | 108.0 |
C352—C351—C350 | 115.7 (17) | C807—C812—C811 | 111.6 (18) |
C350—C351—H351 | 122.1 | C807—C812—H81E | 109.3 |
C339—C338—H338 | 118.9 | C807—C812—H81F | 109.3 |
C337—C338—C339 | 122.2 (17) | C812—C807—H80M | 109.1 |
C337—C338—H338 | 118.9 | C812—C807—H80N | 109.1 |
C390—C389—C388 | 118.0 (16) | H80M—C807—H80N | 107.9 |
C390—C389—H389 | 121.0 | C808—C807—C812 | 112.4 (19) |
C388—C389—H389 | 121.0 | C808—C807—H80M | 109.1 |
N312—C332—H332 | 116.6 | C808—C807—H80N | 109.1 |
N312—C332—C333 | 127 (2) | C807—C808—H80O | 109.0 |
C333—C332—H332 | 116.6 | C807—C808—H80P | 109.0 |
N301—C301—H301 | 118.1 | H80O—C808—H80P | 107.8 |
C302—C301—N301 | 124 (2) | C809—C808—C807 | 112.9 (19) |
C302—C301—H301 | 118.1 | C809—C808—H80O | 109.0 |
N335—C401—H401 | 116.2 | C809—C808—H80P | 109.0 |
N335—C401—C400 | 128 (2) | C810—C809—H80Q | 109.0 |
C400—C401—H401 | 116.2 | C810—C809—H80R | 109.0 |
N311—C330—C331 | 121.9 (18) | C808—C809—C810 | 112.9 (18) |
N311—C330—H330 | 119.0 | C808—C809—H80Q | 109.0 |
C331—C330—H330 | 119.0 | C808—C809—H80R | 109.0 |
C301—C302—H302 | 120.3 | H80Q—C809—H80R | 107.8 |
C301—C302—C303 | 119 (2) | H81G—C814—H81H | 108.0 |
C303—C302—H302 | 120.3 | C813—C814—H81G | 109.3 |
N317—C347—H347 | 118.3 | C813—C814—H81H | 109.3 |
C346—C347—N317 | 123.5 (17) | C815—C814—H81G | 109.3 |
C346—C347—H347 | 118.3 | C815—C814—H81H | 109.3 |
C399—C400—H400 | 121.6 | C815—C814—C813 | 112 (2) |
C401—C400—C399 | 117 (2) | C814—C813—H81I | 109.5 |
C401—C400—H400 | 121.6 | C814—C813—H81J | 109.5 |
C345—C346—H346 | 120.8 | C814—C813—C818 | 111 (2) |
C347—C346—C345 | 118.4 (16) | H81I—C813—H81J | 108.1 |
C347—C346—H346 | 120.8 | C818—C813—H81I | 109.5 |
C388—C387—H387 | 122.3 | C818—C813—H81J | 109.5 |
C386—C387—C388 | 115.4 (17) | C813—C818—H81K | 109.4 |
C386—C387—H387 | 122.3 | C813—C818—H81L | 109.4 |
N313—C337—C338 | 118.7 (19) | H81K—C818—H81L | 108.0 |
N313—C337—H337 | 120.6 | C817—C818—C813 | 111 (2) |
C338—C337—H337 | 120.6 | C817—C818—H81K | 109.4 |
C334—C335—H335 | 119.8 | C817—C818—H81L | 109.4 |
C336—C335—C334 | 120.3 (19) | C818—C817—H81M | 109.4 |
C336—C335—H335 | 119.8 | C818—C817—H81N | 109.4 |
N318—C350—C351 | 125.9 (15) | H81M—C817—H81N | 108.0 |
N318—C350—H350 | 117.0 | C816—C817—C818 | 111 (2) |
C351—C350—H350 | 117.0 | C816—C817—H81M | 109.4 |
C334—C333—H333 | 120.6 | C816—C817—H81N | 109.4 |
C332—C333—C334 | 119 (2) | C817—C816—H81O | 109.4 |
C332—C333—H333 | 120.6 | C817—C816—H81P | 109.4 |
N305—C311—C310 | 126.5 (19) | C817—C816—C815 | 111 (2) |
N305—C311—H311 | 116.7 | H81O—C816—H81P | 108.0 |
C310—C311—H311 | 116.7 | C815—C816—H81O | 109.4 |
N311—C329—C328 | 119 (2) | C815—C816—H81P | 109.4 |
N311—C329—H329 | 120.5 | C814—C815—C816 | 111 (2) |
C328—C329—H329 | 120.5 | C814—C815—H81Q | 109.4 |
C306—C303—C302 | 120.8 (18) | C814—C815—H81R | 109.4 |
C304—C303—C306 | 123.0 (17) | C816—C815—H81Q | 109.4 |
C304—C303—C302 | 116.1 (16) | C816—C815—H81R | 109.4 |
C12A—O3A—C15A | 117 (3) | H81Q—C815—H81R | 108.0 |
| | | |
Zn35—N318—C354—C353 | 176.5 (17) | C355—N319—C359—C358 | −5 (5) |
Zn35—N318—C350—C351 | −175 (2) | C319—N307—C323—C322 | 0 (5) |
Zn35—N319—C355—C356 | 176.6 (16) | C312—N305—C311—C310 | −8 (5) |
Zn35—N319—C359—C358 | 178 (3) | C305—N301—C301—C302 | 11 (4) |
Zn38—N330—C390—C389 | 177.9 (19) | C340—C339—C338—C337 | 5 (3) |
Zn38—N330—C386—C387 | −175 (2) | C317—C316—C315—C314 | 1 (3) |
Zn38—N331—C391—C392 | −178.0 (15) | C317—C316—C308—N304 | 5 (3) |
Zn38—N331—C395—C394 | 179 (2) | C317—C316—C308—N302 | −176.2 (18) |
Zn33—N313—C341—C340 | 174.0 (16) | C310—C309—C313—C312 | −7 (3) |
Zn33—N313—C337—C338 | −178.5 (18) | C406—C405—C404—N336 | 0 (5) |
Zn33—N312—C332—C333 | −176 (3) | C341—N313—C337—C338 | −4 (4) |
Zn33—N312—C336—C335 | 179 (2) | C351—C352—C344—N316 | 178.3 (17) |
Zn31v—N311—C330—C331 | 174.5 (15) | C351—C352—C344—N314 | 2 (3) |
Zn31v—N311—C329—C328 | −173.9 (13) | C351—C352—C353—C354 | 1 (3) |
Zn31—N301—C305—C304 | −174.0 (19) | C338—C339—C340—C341 | −9 (3) |
Zn31—N301—C301—C302 | −178 (2) | C389—C388—C380—N328 | 1 (3) |
Zn32—N306—C314—C315 | 177.3 (17) | C389—C388—C380—N326 | −175 (2) |
Zn32—N306—C318—C317 | −175 (2) | C389—C388—C387—C386 | −3 (3) |
Zn32—N307—C319—C320 | 178.7 (14) | C332—N312—C336—C335 | 2 (4) |
Zn32—N307—C323—C322 | 177 (3) | C301—N301—C305—C304 | −4 (4) |
Zn37—N329—C384—C385 | −169.5 (18) | C301—C302—C303—C306 | −175 (3) |
Zn37—N329—C383—C382 | 171 (3) | C301—C302—C303—C304 | 5 (4) |
Zn37vii—N335—C401—C400 | −168.3 (19) | C401—N335—C402—C403 | −10 (4) |
Zn37vii—N335—C402—C403 | 172.1 (18) | C330—N311—C329—C328 | 7 (3) |
Zn34—N317—C348—C349 | −164.8 (17) | C302—C303—C304—C305 | 1 (4) |
Zn34—N317—C347—C346 | 172 (3) | C347—N317—C348—C349 | −6 (4) |
Zn34viii—N324—C365—C364 | −173.3 (13) | C400—C399—C403—C402 | 2 (3) |
Zn34viii—N324—C366—C367 | 174.0 (19) | C387—C388—C380—N328 | 179 (2) |
Zn39vi—N305—C312—C313 | 172.0 (17) | C387—C388—C380—N326 | 3 (3) |
Zn39vi—N305—C311—C310 | −176 (2) | C387—C388—C389—C390 | 6 (3) |
N316—C343—C345—C349 | 6 (3) | C337—N313—C341—C340 | 0 (3) |
N316—C343—C345—C346 | −172.4 (18) | C335—C334—C326—N310 | 14 (3) |
N304—C307—C309—C313 | 11 (3) | C335—C334—C326—N308 | −162.7 (19) |
N304—C307—C309—C310 | −169.3 (19) | C335—C334—C333—C332 | 2 (4) |
N318—C354—C353—C352 | 1 (3) | C350—N318—C354—C353 | −4 (3) |
N310—C325—C327—C328 | 168.4 (16) | C333—C334—C326—N310 | −165 (2) |
N310—C325—C327—C331 | −11 (2) | C333—C334—C326—N308 | 19 (3) |
N330—C390—C389—C388 | −1 (4) | C333—C334—C335—C336 | 1 (4) |
N302—C306—C303—C302 | −177 (2) | C311—N305—C312—C313 | 2 (4) |
N302—C306—C303—C304 | 3 (3) | C329—N311—C330—C331 | −7 (3) |
N312—C332—C333—C334 | −3 (6) | O3A—C12A—C11A—C10A | −180 (3) |
N334—C397—C399—C400 | 178.7 (17) | C356—C357—C358—C359 | −5 (4) |
N334—C397—C399—C403 | −1 (3) | C336—N312—C332—C333 | 1 (5) |
N315—C343—C345—C349 | −177.5 (17) | C383—N329—C384—C385 | −7 (4) |
N315—C343—C345—C346 | 4 (3) | C374—C375—C376—C377 | −10 (4) |
N315—C342—C339—C340 | −175 (2) | C386—N330—C390—C389 | −5 (3) |
N315—C342—C339—C338 | 5 (3) | C398—N334—C397—N333 | 8 (3) |
N320—C360—C357—C356 | 159.8 (18) | C398—N334—C397—C399 | −177.0 (17) |
N320—C360—C357—C358 | −22 (3) | C398—N332—C396—N333 | −1 (3) |
N308—C324—C321—C320 | 156.9 (17) | C398—N332—C396—C393 | 176.7 (17) |
N308—C324—C321—C322 | −26 (3) | C398—C406—C405—C404 | −180 (2) |
N326—C378—C375—C374 | −171.9 (19) | C398—C406—C407—C408 | 179 (3) |
N326—C378—C375—C376 | 1 (3) | C382—C381—C379—N328 | −167 (2) |
N317—C347—C346—C345 | −12 (5) | C382—C381—C379—N327 | 11 (3) |
N333—C397—C399—C400 | −6 (2) | C402—N335—C401—C400 | 14 (4) |
N333—C397—C399—C403 | 174.6 (17) | C371—C370—C362—N320 | −164 (2) |
N306—C314—C315—C316 | 2 (3) | C371—C370—C362—N322 | 10 (3) |
C343—N316—C344—N314 | −7 (3) | C371—C370—C369—C368 | 3 (5) |
C343—N316—C344—C352 | 177.0 (16) | C403—C399—C400—C401 | 1 (3) |
C343—N315—C342—N314 | −9 (3) | C365—N324—C366—C367 | −4 (4) |
C343—N315—C342—C339 | 172.4 (16) | C405—C406—C398—N334 | −160 (3) |
C343—C345—C346—C347 | −175 (2) | C405—C406—C398—N332 | 21 (4) |
N303—C307—C309—C313 | −168.7 (19) | C405—C406—C407—C408 | 0 (4) |
N303—C307—C309—C310 | 11 (3) | C405—C404—N336—Zn39 | 180 (2) |
N303—C306—C303—C302 | −1 (3) | C405—C404—N336—C408 | 2 (4) |
N303—C306—C303—C304 | 179 (2) | C405—C404—N336—Zn49 | −169 (2) |
N309—C325—C327—C328 | −14 (2) | C318—N306—C314—C315 | −7 (3) |
N309—C325—C327—C331 | 166.8 (16) | C376—C375—C374—C373 | 6 (4) |
N309—C324—C321—C320 | −26 (2) | O2A—C8A—C9A—C10A | 177 (3) |
N309—C324—C321—C322 | 151 (2) | C372—N323—C368—C369 | 7 (5) |
N314—C342—C339—C340 | 6 (3) | C358—C357—C356—C355 | 1 (3) |
N314—C342—C339—C338 | −173.4 (19) | C323—N307—C319—C320 | −4 (3) |
N307—C323—C322—C321 | 4 (5) | C322—C321—C320—C319 | 0 (3) |
N321—C360—C357—C356 | −19 (3) | C369—C370—C362—N320 | 19 (3) |
N321—C360—C357—C358 | 159 (2) | C369—C370—C362—N322 | −167 (2) |
N325—C373—C374—C375 | 3 (4) | C369—C370—C371—C372 | −3 (4) |
N329—C383—C382—C381 | −8 (5) | C3A—C4A—C5A—C6A | 1 (5) |
C307—N304—C308—N302 | 1 (3) | C3A—C4A—C5A—C13A | 176 (3) |
C307—N304—C308—C316 | 179.2 (17) | C3A—C2A—C1A—C6A | 2 (4) |
C307—N303—C306—N302 | 3 (3) | C367—C363—C361—N322 | −13 (2) |
C307—N303—C306—C303 | −173.6 (18) | C367—C363—C361—N321 | 166.4 (17) |
C307—C309—C313—C312 | 172.4 (19) | C367—C363—C364—C365 | −1 (3) |
C307—C309—C310—C311 | −177 (2) | C377—N325—C373—C374 | −7 (4) |
C325—N310—C326—N308 | −4 (2) | C366—N324—C365—C364 | 5 (3) |
C325—N310—C326—C334 | 179.9 (15) | C359—N319—C355—C356 | 0 (3) |
C325—N309—C324—N308 | 3 (2) | C7A—C4A—C5A—C6A | 178 (3) |
C325—N309—C324—C321 | −173.6 (13) | C7A—C4A—C5A—C13A | −7 (5) |
C325—C327—C328—C329 | 178.3 (16) | C7A—C8A—C9A—C10A | −1 (6) |
C325—C327—C331—C330 | −177.6 (16) | C7A—C12A—C11A—C10A | −2 (6) |
N319—C355—C356—C357 | 2 (3) | C368—N323—C372—C371 | −7 (5) |
N327—C378—C375—C374 | 11 (3) | C394—C393—C396—N333 | −166 (2) |
N327—C378—C375—C376 | −176 (2) | C394—C393—C396—N332 | 16 (3) |
C360—N320—C362—N322 | 4 (3) | C394—C393—C392—C391 | −23 (3) |
C360—N320—C362—C370 | 177.7 (16) | C4A—C3A—C2A—C1A | −1 (4) |
C360—N321—C361—N322 | −7 (2) | C4A—C7A—C8A—O2A | 1 (4) |
C360—N321—C361—C363 | 172.8 (14) | C4A—C7A—C8A—C9A | 179 (3) |
C360—C357—C356—C355 | 178.9 (18) | C4A—C7A—C12A—O3A | 0 (4) |
C360—C357—C358—C359 | 177 (3) | C4A—C7A—C12A—C11A | −178 (3) |
C324—N308—C326—N310 | 1 (2) | C4A—C5A—C6A—C1A | −1 (5) |
C324—N308—C326—C334 | 177.0 (15) | C4A—C5A—C13A—O1A | −163 (3) |
C324—N309—C325—N310 | −7 (2) | C2A—C3A—C4A—C7A | −177 (2) |
C324—N309—C325—C327 | 176.0 (14) | C2A—C3A—C4A—C5A | 0 (5) |
C324—C321—C320—C319 | 177.3 (16) | C2A—C1A—C6A—C5A | −1 (5) |
C324—C321—C322—C323 | 179 (3) | C407—C406—C398—N334 | 21 (3) |
C342—N315—C343—N316 | 4 (3) | C407—C406—C398—N332 | −158 (2) |
C342—N315—C343—C345 | −173.0 (16) | C407—C406—C405—C404 | −1 (5) |
C342—N314—C344—N316 | 2 (3) | C407—C408—N336—Zn39 | 179 (3) |
C342—N314—C344—C352 | 178.3 (17) | C407—C408—N336—C404 | −3 (5) |
C342—C339—C340—C341 | 171.5 (19) | C407—C408—N336—Zn49 | 163 (2) |
C342—C339—C338—C337 | −176 (2) | C395—N331—C391—C392 | 15 (3) |
N301—C305—C304—C303 | −2 (4) | C8A—C7A—C4A—C3A | −74 (4) |
N301—C301—C302—C303 | −12 (5) | C8A—C7A—C4A—C5A | 109 (4) |
N335—C401—C400—C399 | −10 (4) | C8A—C7A—C12A—O3A | −179 (3) |
N335—C402—C403—C399 | 3 (4) | C8A—C7A—C12A—C11A | 3 (5) |
C306—N302—C308—N304 | −5 (3) | C8A—C9A—C10A—C11A | 2 (6) |
C306—N302—C308—C316 | 176.6 (16) | C12A—C7A—C4A—C3A | 107 (4) |
C306—N303—C307—N304 | −8 (3) | C12A—C7A—C4A—C5A | −71 (4) |
C306—N303—C307—C309 | 172.0 (16) | C12A—C7A—C8A—O2A | −179 (3) |
C306—C303—C304—C305 | −179 (2) | C12A—C7A—C8A—C9A | −1 (5) |
C321—C320—C319—N307 | 4 (3) | C12A—C11A—C10A—C9A | −1 (6) |
C352—C351—C350—N318 | −4 (4) | C6A—C5A—C13A—O1A | 12 (5) |
N331—C391—C392—C393 | 3 (3) | C15A—O3A—C12A—C7A | −177 (3) |
C334—C335—C336—N312 | −3 (4) | C15A—O3A—C12A—C11A | 1 (5) |
C390—N330—C386—C387 | 9 (4) | C13A—C5A—C6A—C1A | −175 (3) |
C327—C328—C329—N311 | −3 (3) | C14A—O2A—C8A—C7A | −172 (3) |
C327—C331—C330—N311 | 1 (3) | C14A—O2A—C8A—C9A | 10 (5) |
C316—C317—C318—N306 | −6 (4) | Zn49vi—N305—C312—C313 | −176.4 (18) |
C349—C345—C346—C347 | 7 (3) | Zn49vi—N305—C311—C310 | 171 (3) |
C393—C394—C395—N331 | −7 (4) | N336—C408—C407—C406 | 2 (5) |
C393—C494—C495—N331 | −18 (7) | Zn45—N318—C354—C353 | 174.9 (17) |
C385—C381—C379—N328 | 9 (3) | Zn45—N318—C350—C351 | −173 (2) |
C385—C381—C379—N327 | −173 (2) | Zn45—N319—C355—C356 | 178.2 (16) |
C385—C381—C382—C383 | 7 (4) | Zn45—N319—C359—C358 | 177 (3) |
C314—N306—C318—C317 | 9 (4) | Zn44—N317—C348—C349 | −179.7 (18) |
C345—C349—C348—N317 | 2 (3) | Zn44—N317—C347—C346 | −175 (3) |
C396—N333—C397—N334 | −10 (3) | Zn44viii—N324—C365—C364 | −175.1 (14) |
C396—N333—C397—C399 | 175.3 (14) | Zn44viii—N324—C366—C367 | 176 (2) |
C396—N332—C398—N334 | −1 (3) | Zn42—N306—C314—C315 | 171.5 (16) |
C396—N332—C398—C406 | 178.5 (18) | Zn42—N306—C318—C317 | −170 (2) |
C396—C393—C392—C391 | 177.6 (18) | Zn42—N307—C319—C320 | 179.8 (15) |
C396—C393—C394—C395 | −175 (2) | Zn42—N307—C323—C322 | 176 (3) |
C396—C393—C494—C495 | −172 (4) | Zn47—N329—C384—C385 | 177.1 (19) |
C354—N318—C350—C351 | 6 (4) | Zn47—N329—C383—C382 | −176 (3) |
C326—N310—C325—N309 | 7 (2) | Zn47vii—N335—C401—C400 | −167.5 (19) |
C326—N310—C325—C327 | −175.7 (14) | Zn47vii—N335—C402—C403 | 171 (2) |
C326—N308—C324—N309 | −1 (3) | Zn41v—N311—C330—C331 | 175.0 (15) |
C326—N308—C324—C321 | 176.2 (15) | Zn41v—N311—C329—C328 | −174.3 (13) |
C326—C334—C335—C336 | −178 (2) | Zn41—N301—C305—C304 | −168 (2) |
C326—C334—C333—C332 | −180 (3) | Zn41—N301—C301—C302 | 175 (2) |
C363—C364—C365—N324 | −3 (3) | Zn48—N330—C390—C389 | 171.4 (19) |
C363—C367—C366—N324 | 1 (4) | Zn48—N330—C386—C387 | −168 (2) |
C381—C385—C384—N329 | 7 (4) | Zn48—N331—C391—C392 | −176.9 (16) |
C339—C340—C341—N313 | 7 (3) | Zn48—N331—C495—C494 | −177 (4) |
C339—C338—C337—N313 | 2 (4) | Zn43—N313—C341—C340 | 173.5 (16) |
C384—N329—C383—C382 | 8 (5) | Zn43—N313—C337—C338 | −178.5 (19) |
C384—C385—C381—C379 | 177 (2) | Zn43—N312—C332—C333 | −174 (3) |
C384—C385—C381—C382 | −6 (3) | Zn43—N312—C336—C335 | 177 (2) |
C361—N322—C362—N320 | −4 (2) | Zn36—N325—C373—C374 | 178.5 (19) |
C361—N322—C362—C370 | −177.2 (16) | Zn36—N325—C377—C376 | 175.9 (19) |
C361—N321—C360—N320 | 8 (3) | Zn36—N323—C372—C371 | 173 (2) |
C361—N321—C360—C357 | −173.1 (14) | Zn36—N323—C368—C369 | −174 (3) |
C361—C363—C364—C365 | −179.8 (16) | Zn54—N317—C348—C349 | 159 (2) |
C361—C363—C367—C366 | −179.3 (18) | Zn54—N317—C347—C346 | −153 (2) |
C357—C358—C359—N319 | 8 (5) | Zn54viii—N324—C365—C364 | −170.8 (18) |
C379—N328—C380—N326 | −9 (3) | Zn54viii—N324—C366—C367 | 174 (2) |
C379—N328—C380—C388 | 175.3 (18) | Zn51v—N311—C330—C331 | 175 (2) |
C379—N327—C378—N326 | −6 (3) | Zn51v—N311—C329—C328 | −176 (2) |
C379—N327—C378—C375 | 171.0 (18) | Zn51—N301—C305—C304 | 163 (2) |
C379—C381—C382—C383 | −177 (3) | Zn51—N301—C301—C302 | −151 (3) |
C378—N326—C380—N328 | 7 (3) | Zn52—N306—C314—C315 | 152 (2) |
C378—N326—C380—C388 | −177.6 (18) | Zn52—N306—C318—C317 | −156 (2) |
C378—N327—C379—N328 | 3 (3) | Zn52—N307—C319—C320 | −178.7 (19) |
C378—N327—C379—C381 | −174.4 (18) | Zn52—N307—C323—C322 | 172 (3) |
C378—C375—C374—C373 | 179 (2) | Zn55—N318—C354—C353 | 157 (2) |
C378—C375—C376—C377 | 176 (2) | Zn55—N318—C350—C351 | −160 (3) |
C344—N316—C343—N315 | 4 (3) | Zn55—N319—C355—C356 | −179 (2) |
C344—N316—C343—C345 | −179.8 (15) | Zn55—N319—C359—C358 | 174 (3) |
C344—N314—C342—N315 | 6 (3) | C494—C393—C396—N333 | 141 (3) |
C344—N314—C342—C339 | −175.2 (17) | C494—C393—C396—N332 | −37 (4) |
C344—C352—C353—C354 | 178.6 (18) | C494—C393—C392—C391 | 27 (3) |
C344—C352—C351—C350 | −176.9 (19) | C495—N331—C391—C392 | −40 (3) |
C353—C352—C344—N316 | 1 (3) | C1B—C6B—C5B—C4B | 1 (3) |
C353—C352—C344—N314 | −175.4 (18) | C1B—C6B—C5B—C13B | 172 (5) |
C353—C352—C351—C350 | 0 (3) | C6B—C1B—C2B—C3B | 0 (3) |
C375—C376—C377—N325 | 7 (4) | C6B—C5B—C4B—C3B | −2 (4) |
C370—C371—C372—N323 | 6 (5) | C6B—C5B—C4B—C7B | 179 (4) |
C370—C369—C368—N323 | −5 (6) | C6B—C5B—C13B—O1B | 62 (9) |
C397—N334—C398—N332 | −2 (3) | C3B—C4B—C7B—C12B | 110 (4) |
C397—N334—C398—C406 | 178 (2) | C3B—C4B—C7B—C8B | −66 (4) |
C397—N333—C396—N332 | 6 (2) | C5B—C4B—C7B—C12B | −70 (5) |
C397—N333—C396—C393 | −172.5 (15) | C5B—C4B—C7B—C8B | 113 (4) |
C397—C399—C400—C401 | −178.3 (18) | C4B—C3B—C2B—C1B | −1 (3) |
C397—C399—C403—C402 | −178.8 (18) | C4B—C5B—C13B—O1B | −127 (7) |
C309—C313—C312—N305 | 5 (3) | C4B—C7B—C12B—O3B | 3 (5) |
C309—C310—C311—N305 | 5 (4) | C4B—C7B—C12B—C11B | −177 (4) |
C362—N320—C360—N321 | −7 (3) | C4B—C7B—C8B—C9B | 176 (4) |
C362—N320—C360—C357 | 174.2 (15) | C4B—C7B—C8B—O2B | −4 (5) |
C362—N322—C361—N321 | 6 (2) | C2B—C1B—C6B—C5B | −1 (2) |
C362—N322—C361—C363 | −174.6 (14) | C2B—C3B—C4B—C5B | 1 (3) |
C362—C370—C371—C372 | 180 (3) | C2B—C3B—C4B—C7B | −179 (4) |
C362—C370—C369—C368 | 179 (3) | C7B—C12B—O3B—C15B | −163 (6) |
C313—C309—C310—C311 | 3 (3) | C7B—C12B—C11B—C10B | 1 (3) |
C348—N317—C347—C346 | 11 (4) | C7B—C8B—O2B—C14B | −170 (9) |
C348—C349—C345—C343 | 179.7 (18) | C12B—C7B—C8B—C9B | −1 (3) |
C348—C349—C345—C346 | −2 (3) | C12B—C7B—C8B—O2B | 179 (3) |
C328—C327—C331—C330 | 4 (3) | C10B—C9B—C8B—C7B | 1 (4) |
C315—C316—C308—N304 | −170.7 (19) | C10B—C9B—C8B—O2B | −179 (3) |
C315—C316—C308—N302 | 8 (3) | C13B—C5B—C4B—C3B | −173 (5) |
C315—C316—C317—C318 | 0 (3) | C13B—C5B—C4B—C7B | 8 (6) |
C308—N304—C307—N303 | 6 (3) | O3B—C12B—C11B—C10B | −178 (4) |
C308—N304—C307—C309 | −173.7 (17) | C9B—C10B—C11B—C12B | 0 (3) |
C308—N302—C306—N303 | 3 (3) | C9B—C8B—O2B—C14B | 10 (10) |
C308—N302—C306—C303 | 179.5 (17) | C11B—C12B—O3B—C15B | 17 (7) |
C308—C316—C315—C314 | 177.2 (18) | C11B—C10B—C9B—C8B | −1 (4) |
C308—C316—C317—C318 | −176 (2) | C802—C803—C804—C805 | 57 (5) |
C373—N325—C377—C376 | 2 (4) | C803—C802—C801—C806 | 56 (5) |
C388—C387—C386—N330 | −5 (4) | C803—C804—C805—C806 | −55 (4) |
C380—N328—C379—N327 | 4 (3) | C804—C805—C806—C801 | 54 (4) |
C380—N328—C379—C381 | −179.2 (18) | C805—C806—C801—C802 | −55 (4) |
C380—N326—C378—N327 | 1 (3) | C801—C802—C803—C804 | −57 (5) |
C380—N326—C378—C375 | −175.3 (18) | C8B—C7B—C12B—O3B | 179 (3) |
C380—C388—C389—C390 | −177 (2) | C8B—C7B—C12B—C11B | 0 (2) |
C380—C388—C387—C386 | 180 (2) | C810—C811—C812—C807 | 56 (4) |
C391—N331—C395—C394 | −13 (4) | C811—C810—C809—C808 | 52 (5) |
C391—N331—C495—C494 | 46 (5) | C811—C812—C807—C808 | −54 (4) |
C392—C393—C396—N333 | −7 (3) | C812—C807—C808—C809 | 51 (5) |
C392—C393—C396—N332 | 174.6 (18) | C807—C808—C809—C810 | −49 (5) |
C392—C393—C394—C395 | 25 (4) | C809—C810—C811—C812 | −55 (4) |
C392—C393—C494—C495 | −20 (6) | C814—C813—C818—C817 | 56 (5) |
C364—C363—C361—N322 | 165.9 (15) | C813—C814—C815—C816 | 55 (5) |
C364—C363—C361—N321 | −14 (2) | C813—C818—C817—C816 | −57 (5) |
C364—C363—C367—C366 | 1 (3) | C818—C817—C816—C815 | 56 (5) |
C331—C327—C328—C329 | −3 (3) | C817—C816—C815—C814 | −55 (5) |
C320—C321—C322—C323 | −4 (4) | C815—C814—C813—C818 | −56 (5) |
Symmetry codes: (i) x, −y+2, z+1/2; (ii) x, −y, z+1/2; (iii) x, −y+1, z+1/2; (iv) x−1/2, y−3/2, z−1; (v) x, −y+2, z−1/2; (vi) x+1/2, y+3/2, z+1; (vii) x, −y, z−1/2; (viii) x, −y+1, z−1/2. |
catena-[bis(mu-2,4,6-tri(pyridin-4-yl)-1,3,5-triazine)-hexaiodo-tri-zinc (4_5_48a)
top Crystal data top C36H24I6N12Zn3 | F(000) = 5856 |
Mr = 1582.18 | Dx = 1.419 Mg m−3 |
Monoclinic, C2/c | Cu Kα radiation, λ = 1.54184 Å |
a = 34.0757 (18) Å | Cell parameters from 6944 reflections |
b = 15.0947 (6) Å | θ = 2.7–68.3° |
c = 29.186 (2) Å | µ = 20.98 mm−1 |
β = 99.380 (6)° | T = 100 K |
V = 14811.6 (15) Å3 | Block, colourless |
Z = 8 | 0.21 × 0.13 × 0.05 mm |
Data collection top Rigaku 007HF equipped with Varimax confocal mirrors and a UG2 goniometer and HyPix 6000HE detector diffractometer | 13370 independent reflections |
Radiation source: Rotating anode, Rigaku 007 HF | 7602 reflections with I > 2σ(I) |
Varimax focusing mirrors monochromator | Rint = 0.050 |
Detector resolution: 10 pixels mm-1 | θmax = 68.3°, θmin = 2.6° |
profile data from ω–scans | h = −31→40 |
Absorption correction: analytical CrysAlisPro 1.171.41.89a (Rigaku Oxford Diffraction, 2020) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. | k = −18→14 |
Tmin = 0.121, Tmax = 0.429 | l = −34→35 |
41560 measured reflections | |
Refinement top Refinement on F2 | Primary atom site location: dual |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.092 | H-atom parameters constrained |
wR(F2) = 0.341 | w = 1/[σ2(Fo2) + (0.2P)2] where P = (Fo2 + 2Fc2)/3 |
S = 1.18 | (Δ/σ)max < 0.001 |
13370 reflections | Δρmax = 1.38 e Å−3 |
494 parameters | Δρmin = −0.73 e Å−3 |
23 restraints | |
Special details top Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. |
Refinement. No guests or solvent were identified from the electron density map, SQUEEZE has been applied to address the residual electron density within the pore. SQUEEZE analysis indicated one void with a volume of 796 Ang**3 and an electron count of 191. This is equivalent to 3.98 cyclohexane molecules or 1.47 BBA-8,12-OMe molecules. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
I306 | 0.61977 (18) | 0.2671 (3) | 0.5557 (2) | 0.132 (2) | 0.5093 |
I305 | 0.52667 (10) | 0.3334 (3) | 0.64545 (14) | 0.0962 (9) | 0.5093 |
I302 | 0.8837 (3) | 0.2614 (3) | 0.9236 (4) | 0.221 (4) | 0.4796 |
Zn33 | 0.58012 (17) | 0.3706 (3) | 0.5979 (2) | 0.105 (4) | 0.5093 |
I303 | 0.73144 (9) | 1.22728 (11) | 0.79875 (11) | 0.1373 (10) | 0.597 (5) |
I304 | 0.62739 (9) | 1.15139 (10) | 0.69131 (7) | 0.1360 (9) | 0.597 (5) |
I301 | 0.84178 (18) | 0.4198 (3) | 1.0339 (3) | 0.216 (3) | 0.4796 |
Zn31 | 0.8683 (3) | 0.4055 (6) | 0.9568 (4) | 0.190 (6) | 0.4796 |
Zn32 | 0.66963 (12) | 1.13506 (18) | 0.77094 (14) | 0.1069 (11) | 0.597 (5) |
N311 | 0.4122 (5) | 1.0122 (8) | 0.4659 (8) | 0.158 (8) | |
N308 | 0.5645 (4) | 0.7197 (6) | 0.4401 (4) | 0.107 (3) | |
N306 | 0.6208 (3) | 0.4457 (6) | 0.6425 (5) | 0.127 (2) | |
N303 | 0.7312 (3) | 0.6871 (5) | 0.8196 (4) | 0.1056 (16) | |
N302 | 0.7179 (3) | 0.5509 (5) | 0.7818 (4) | 0.1056 (16) | |
N307 | 0.5583 (3) | 0.4734 (5) | 0.5511 (4) | 0.090 (3) | |
N309 | 0.5125 (3) | 0.7627 (5) | 0.4794 (4) | 0.101 (3) | |
N304 | 0.6812 (3) | 0.6770 (5) | 0.7531 (4) | 0.1056 (16) | |
N310 | 0.5312 (3) | 0.8546 (6) | 0.4194 (4) | 0.109 (4) | |
C320 | 0.5227 (4) | 0.6058 (6) | 0.5312 (5) | 0.096 (4) | |
H320 | 0.502396 | 0.645683 | 0.536864 | 0.115* | |
C321 | 0.5447 (3) | 0.6227 (7) | 0.4985 (5) | 0.088 (3) | |
C324 | 0.5398 (4) | 0.7069 (8) | 0.4707 (5) | 0.103 (4) | |
C325 | 0.5087 (3) | 0.8367 (6) | 0.4513 (5) | 0.098 (4) | |
C326 | 0.5581 (4) | 0.7944 (7) | 0.4164 (5) | 0.107 (4) | |
C327 | 0.4755 (4) | 0.8997 (7) | 0.4594 (7) | 0.124 (6) | |
C319 | 0.5301 (3) | 0.5284 (7) | 0.5569 (4) | 0.094 (3) | |
H319 | 0.513931 | 0.514980 | 0.579612 | 0.113* | |
C308 | 0.6905 (3) | 0.5924 (6) | 0.7509 (5) | 0.1056 (16) | |
N312 | 0.6368 (6) | 0.8449 (8) | 0.3216 (5) | 0.149 (6) | |
C307 | 0.7044 (3) | 0.7238 (6) | 0.7868 (5) | 0.1056 (16) | |
C316 | 0.6669 (4) | 0.5399 (7) | 0.7139 (6) | 0.127 (2) | |
C306 | 0.7370 (3) | 0.6007 (6) | 0.8160 (5) | 0.1056 (16) | |
N305 | 0.6865 (5) | 1.0009 (7) | 0.7821 (5) | 0.140 (2) | |
C328 | 0.4596 (5) | 0.9040 (9) | 0.4981 (7) | 0.130 (6) | |
H328 | 0.468884 | 0.867304 | 0.524091 | 0.156* | |
C322 | 0.5743 (4) | 0.5652 (7) | 0.4892 (5) | 0.104 (4) | |
H322 | 0.589620 | 0.576645 | 0.465443 | 0.124* | |
N301 | 0.8227 (3) | 0.4710 (6) | 0.9132 (5) | 0.145 (3) | |
C334 | 0.5845 (5) | 0.8131 (8) | 0.3835 (6) | 0.111 (4) | |
C302 | 0.7900 (4) | 0.6015 (7) | 0.8858 (6) | 0.145 (3) | |
H302 | 0.787177 | 0.663913 | 0.888101 | 0.174* | |
C329 | 0.4293 (4) | 0.9633 (8) | 0.4990 (6) | 0.130 (6) | |
H329 | 0.419858 | 0.968768 | 0.527779 | 0.156* | |
C303 | 0.7665 (4) | 0.5552 (7) | 0.8497 (6) | 0.145 (3) | |
C301 | 0.8169 (4) | 0.5583 (7) | 0.9174 (6) | 0.145 (3) | |
H301 | 0.831601 | 0.589958 | 0.942635 | 0.174* | |
C309 | 0.6988 (6) | 0.8222 (8) | 0.7870 (7) | 0.140 (2) | |
C323 | 0.5799 (4) | 0.4893 (8) | 0.5171 (6) | 0.109 (4) | |
H323 | 0.599607 | 0.447544 | 0.511873 | 0.131* | |
C304 | 0.7719 (4) | 0.4637 (7) | 0.8484 (6) | 0.145 (3) | |
H304 | 0.755633 | 0.428421 | 0.825927 | 0.174* | |
C310 | 0.7179 (6) | 0.8754 (8) | 0.8191 (7) | 0.140 (2) | |
H310 | 0.735587 | 0.852082 | 0.844833 | 0.168* | |
C314 | 0.6481 (4) | 0.4072 (7) | 0.6710 (5) | 0.127 (2) | |
H314 | 0.651761 | 0.345274 | 0.667508 | 0.153* | |
C315 | 0.6735 (4) | 0.4518 (7) | 0.7080 (5) | 0.127 (2) | |
H315 | 0.694077 | 0.421205 | 0.727523 | 0.153* | |
C311 | 0.7116 (6) | 0.9664 (9) | 0.8143 (7) | 0.140 (2) | |
H311 | 0.726908 | 1.004769 | 0.836071 | 0.168* | |
C317 | 0.6411 (4) | 0.5831 (7) | 0.6795 (5) | 0.127 (2) | |
H317 | 0.639046 | 0.645874 | 0.679040 | 0.153* | |
C312 | 0.6643 (6) | 0.9452 (8) | 0.7493 (6) | 0.140 (2) | |
H312 | 0.644389 | 0.968683 | 0.725816 | 0.168* | |
C333 | 0.6190 (7) | 0.7614 (12) | 0.3854 (8) | 0.153 (7) | |
H333 | 0.624858 | 0.715557 | 0.407754 | 0.183* | |
C305 | 0.8003 (4) | 0.4263 (7) | 0.8794 (6) | 0.145 (3) | |
H305 | 0.804718 | 0.364432 | 0.877174 | 0.174* | |
C332 | 0.6449 (9) | 0.7796 (11) | 0.3527 (9) | 0.177 (9) | |
H332 | 0.668256 | 0.745011 | 0.353145 | 0.213* | |
C331 | 0.4635 (6) | 0.9558 (15) | 0.4203 (9) | 0.173 (9) | |
H331 | 0.475932 | 0.958329 | 0.393407 | 0.208* | |
C318 | 0.6179 (4) | 0.5305 (7) | 0.6448 (6) | 0.127 (2) | |
H318 | 0.599109 | 0.559567 | 0.622075 | 0.153* | |
C336 | 0.6037 (9) | 0.8951 (13) | 0.3214 (9) | 0.168 (8) | |
H336 | 0.599300 | 0.943796 | 0.300555 | 0.201* | |
C313 | 0.6717 (6) | 0.8586 (8) | 0.7518 (7) | 0.140 (2) | |
H313 | 0.657979 | 0.820728 | 0.728628 | 0.168* | |
C335 | 0.5768 (7) | 0.8788 (14) | 0.3494 (8) | 0.168 (8) | |
H335 | 0.552704 | 0.911708 | 0.346068 | 0.201* | |
C330 | 0.4288 (7) | 1.0095 (14) | 0.4280 (11) | 0.179 (12) | |
H330 | 0.417116 | 1.045968 | 0.402964 | 0.214* | |
I405 | 0.5237 (2) | 0.3448 (5) | 0.6420 (2) | 0.168 (3) | 0.4192 |
Zn43 | 0.57986 (19) | 0.3728 (4) | 0.5968 (2) | 0.080 (3) | 0.4192 |
I406 | 0.61599 (16) | 0.2585 (3) | 0.5550 (2) | 0.0981 (16) | 0.4192 |
I402 | 0.8715 (3) | 0.2624 (5) | 0.9434 (5) | 0.266 (7) | 0.4918 |
Zn41 | 0.8591 (3) | 0.4156 (7) | 0.9710 (4) | 0.144 (3) | 0.4918 |
I401 | 0.83573 (14) | 0.4674 (4) | 1.0475 (2) | 0.183 (2) | 0.4918 |
I502 | 0.9093 (8) | 0.2685 (16) | 0.8914 (8) | 0.080* | 0.0286 |
Zn51 | 0.8845 (17) | 0.381 (4) | 0.9428 (15) | 0.080* | 0.0286 |
I501 | 0.8511 (7) | 0.3664 (18) | 1.0132 (8) | 0.080* | 0.0286 |
I403 | 0.7583 (2) | 1.2091 (2) | 0.8335 (3) | 0.210 (4) | 0.403 (5) |
Zn42 | 0.6948 (3) | 1.1416 (3) | 0.7898 (3) | 0.153 (3) | 0.403 (5) |
I404 | 0.6646 (4) | 1.1859 (4) | 0.7085 (2) | 0.268 (6) | 0.403 (5) |
I506 | 0.6026 (3) | 0.2567 (7) | 0.5853 (4) | 0.080* | 0.0714 |
Zn53 | 0.5660 (6) | 0.3847 (18) | 0.6187 (8) | 0.080* | 0.0714 |
I505 | 0.5122 (4) | 0.3327 (9) | 0.6647 (4) | 0.080* | 0.0714 |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
I306 | 0.159 (4) | 0.0575 (19) | 0.158 (3) | 0.0216 (19) | −0.034 (3) | 0.0127 (17) |
I305 | 0.0859 (13) | 0.1054 (17) | 0.0927 (17) | −0.0141 (12) | 0.0005 (12) | −0.0165 (13) |
I302 | 0.166 (4) | 0.0420 (13) | 0.381 (10) | −0.0027 (13) | −0.180 (5) | 0.016 (2) |
Zn33 | 0.101 (5) | 0.036 (3) | 0.145 (7) | 0.002 (2) | −0.074 (4) | −0.006 (2) |
I303 | 0.1468 (17) | 0.0604 (8) | 0.200 (2) | −0.0203 (8) | 0.0135 (15) | −0.0381 (10) |
I304 | 0.198 (2) | 0.0642 (8) | 0.1282 (13) | 0.0141 (9) | −0.0273 (13) | 0.0153 (7) |
I301 | 0.172 (4) | 0.148 (3) | 0.277 (6) | −0.037 (3) | −0.115 (4) | 0.084 (4) |
Zn31 | 0.131 (7) | 0.060 (3) | 0.313 (12) | −0.020 (3) | −0.159 (8) | 0.046 (5) |
Zn32 | 0.132 (3) | 0.0409 (12) | 0.134 (2) | 0.0076 (13) | −0.0188 (19) | −0.0040 (12) |
N311 | 0.124 (11) | 0.070 (6) | 0.234 (18) | 0.009 (6) | −0.110 (12) | −0.005 (9) |
N308 | 0.111 (7) | 0.069 (5) | 0.121 (8) | −0.009 (5) | −0.039 (7) | −0.001 (5) |
N306 | 0.122 (3) | 0.056 (2) | 0.168 (5) | −0.003 (2) | −0.084 (3) | 0.004 (2) |
N303 | 0.091 (2) | 0.0495 (17) | 0.151 (4) | −0.0076 (15) | −0.058 (2) | 0.0084 (19) |
N302 | 0.091 (2) | 0.0495 (17) | 0.151 (4) | −0.0076 (15) | −0.058 (2) | 0.0084 (19) |
N307 | 0.086 (5) | 0.064 (4) | 0.105 (6) | 0.016 (4) | −0.035 (5) | −0.007 (4) |
N309 | 0.089 (5) | 0.067 (5) | 0.123 (7) | 0.001 (4) | −0.058 (5) | 0.000 (4) |
N304 | 0.091 (2) | 0.0495 (17) | 0.151 (4) | −0.0076 (15) | −0.058 (2) | 0.0084 (19) |
N310 | 0.105 (7) | 0.061 (5) | 0.135 (8) | −0.012 (5) | −0.058 (7) | 0.007 (5) |
C320 | 0.089 (7) | 0.057 (5) | 0.122 (9) | 0.012 (5) | −0.041 (7) | −0.002 (5) |
C321 | 0.077 (6) | 0.065 (5) | 0.109 (8) | 0.003 (4) | −0.022 (6) | −0.002 (5) |
C324 | 0.100 (8) | 0.068 (6) | 0.125 (10) | 0.006 (6) | −0.033 (8) | 0.001 (6) |
C325 | 0.077 (6) | 0.052 (5) | 0.142 (10) | −0.009 (4) | −0.055 (7) | 0.010 (5) |
C326 | 0.123 (9) | 0.060 (6) | 0.118 (9) | −0.005 (6) | −0.040 (8) | −0.005 (6) |
C327 | 0.103 (8) | 0.055 (5) | 0.178 (14) | 0.015 (5) | −0.088 (10) | −0.010 (7) |
C319 | 0.085 (6) | 0.072 (6) | 0.110 (7) | −0.011 (5) | −0.035 (6) | 0.002 (5) |
C308 | 0.091 (2) | 0.0495 (17) | 0.151 (4) | −0.0076 (15) | −0.058 (2) | 0.0084 (19) |
N312 | 0.232 (17) | 0.064 (7) | 0.137 (10) | −0.044 (9) | −0.007 (11) | −0.012 (6) |
C307 | 0.091 (2) | 0.0495 (17) | 0.151 (4) | −0.0076 (15) | −0.058 (2) | 0.0084 (19) |
C316 | 0.122 (3) | 0.056 (2) | 0.168 (5) | −0.003 (2) | −0.084 (3) | 0.004 (2) |
C306 | 0.091 (2) | 0.0495 (17) | 0.151 (4) | −0.0076 (15) | −0.058 (2) | 0.0084 (19) |
N305 | 0.178 (6) | 0.060 (3) | 0.161 (5) | 0.013 (3) | −0.036 (4) | 0.003 (3) |
C328 | 0.132 (11) | 0.082 (8) | 0.148 (13) | 0.032 (7) | −0.062 (10) | −0.024 (8) |
C322 | 0.101 (7) | 0.063 (6) | 0.141 (10) | 0.012 (5) | 0.003 (7) | 0.017 (6) |
N301 | 0.121 (4) | 0.056 (2) | 0.212 (6) | −0.017 (2) | −0.109 (4) | 0.018 (3) |
C334 | 0.124 (10) | 0.059 (6) | 0.135 (11) | 0.000 (6) | −0.027 (9) | 0.006 (6) |
C302 | 0.121 (4) | 0.056 (2) | 0.212 (6) | −0.017 (2) | −0.109 (4) | 0.018 (3) |
C329 | 0.111 (8) | 0.071 (6) | 0.172 (12) | 0.014 (6) | −0.086 (9) | −0.029 (7) |
C303 | 0.121 (4) | 0.056 (2) | 0.212 (6) | −0.017 (2) | −0.109 (4) | 0.018 (3) |
C301 | 0.121 (4) | 0.056 (2) | 0.212 (6) | −0.017 (2) | −0.109 (4) | 0.018 (3) |
C309 | 0.178 (6) | 0.060 (3) | 0.161 (5) | 0.013 (3) | −0.036 (4) | 0.003 (3) |
C323 | 0.096 (8) | 0.067 (6) | 0.156 (12) | 0.017 (5) | −0.002 (8) | 0.019 (7) |
C304 | 0.121 (4) | 0.056 (2) | 0.212 (6) | −0.017 (2) | −0.109 (4) | 0.018 (3) |
C310 | 0.178 (6) | 0.060 (3) | 0.161 (5) | 0.013 (3) | −0.036 (4) | 0.003 (3) |
C314 | 0.122 (3) | 0.056 (2) | 0.168 (5) | −0.003 (2) | −0.084 (3) | 0.004 (2) |
C315 | 0.122 (3) | 0.056 (2) | 0.168 (5) | −0.003 (2) | −0.084 (3) | 0.004 (2) |
C311 | 0.178 (6) | 0.060 (3) | 0.161 (5) | 0.013 (3) | −0.036 (4) | 0.003 (3) |
C317 | 0.122 (3) | 0.056 (2) | 0.168 (5) | −0.003 (2) | −0.084 (3) | 0.004 (2) |
C312 | 0.178 (6) | 0.060 (3) | 0.161 (5) | 0.013 (3) | −0.036 (4) | 0.003 (3) |
C333 | 0.20 (2) | 0.108 (12) | 0.152 (15) | −0.022 (12) | 0.032 (15) | 0.007 (10) |
C305 | 0.121 (4) | 0.056 (2) | 0.212 (6) | −0.017 (2) | −0.109 (4) | 0.018 (3) |
C332 | 0.26 (3) | 0.077 (9) | 0.20 (2) | 0.043 (12) | 0.07 (2) | 0.026 (11) |
C331 | 0.129 (12) | 0.167 (17) | 0.201 (19) | 0.022 (11) | −0.041 (13) | 0.082 (15) |
C318 | 0.122 (3) | 0.056 (2) | 0.168 (5) | −0.003 (2) | −0.084 (3) | 0.004 (2) |
C336 | 0.24 (3) | 0.083 (11) | 0.170 (18) | −0.026 (14) | 0.010 (18) | 0.006 (11) |
C313 | 0.178 (6) | 0.060 (3) | 0.161 (5) | 0.013 (3) | −0.036 (4) | 0.003 (3) |
C335 | 0.165 (16) | 0.144 (16) | 0.182 (18) | 0.026 (12) | −0.011 (15) | 0.085 (15) |
C330 | 0.138 (16) | 0.113 (13) | 0.24 (3) | 0.023 (11) | −0.090 (17) | 0.073 (16) |
I405 | 0.180 (5) | 0.153 (4) | 0.138 (4) | −0.084 (3) | −0.069 (3) | 0.045 (3) |
Zn43 | 0.077 (5) | 0.078 (6) | 0.082 (4) | −0.007 (3) | 0.003 (3) | 0.009 (3) |
I406 | 0.0908 (18) | 0.0478 (16) | 0.149 (3) | −0.0070 (12) | 0.0000 (18) | −0.0221 (15) |
I402 | 0.209 (7) | 0.095 (3) | 0.404 (12) | −0.012 (3) | −0.217 (8) | 0.044 (3) |
Zn41 | 0.091 (4) | 0.110 (6) | 0.200 (6) | −0.032 (3) | −0.069 (3) | 0.062 (4) |
I401 | 0.124 (2) | 0.188 (4) | 0.215 (4) | −0.022 (3) | −0.038 (2) | 0.100 (4) |
I403 | 0.234 (6) | 0.0792 (19) | 0.333 (9) | −0.041 (3) | 0.089 (6) | −0.068 (3) |
Zn42 | 0.242 (10) | 0.055 (2) | 0.168 (6) | 0.023 (4) | 0.052 (6) | 0.007 (3) |
I404 | 0.493 (15) | 0.147 (4) | 0.185 (4) | 0.167 (7) | 0.118 (7) | 0.083 (4) |
Geometric parameters (Å, º) top I306—Zn33 | 2.515 (7) | N305—Zn42 | 2.151 (12) |
I305—Zn33 | 2.527 (8) | C328—H328 | 0.9500 |
I302—Zn31 | 2.473 (10) | C328—C329 | 1.37 (2) |
Zn33—N306 | 2.077 (10) | C322—H322 | 0.9500 |
Zn33—N307 | 2.118 (10) | C322—C323 | 1.401 (18) |
I303—Zn32 | 2.545 (4) | N301—C301 | 1.341 (16) |
I304—Zn32 | 2.539 (4) | N301—C305 | 1.329 (15) |
I301—Zn31 | 2.567 (14) | N301—Zn41 | 2.098 (12) |
Zn31—N311i | 1.930 (18) | N301—Zn51 | 2.53 (6) |
Zn31—N301 | 2.089 (11) | C334—C333 | 1.40 (3) |
Zn32—N312ii | 2.017 (19) | C334—C335 | 1.40 (2) |
Zn32—N305 | 2.117 (10) | C302—H302 | 0.9500 |
N311—C329 | 1.28 (2) | C302—C303 | 1.403 (17) |
N311—C330 | 1.32 (3) | C302—C301 | 1.356 (15) |
N311—Zn41iii | 2.14 (2) | C329—H329 | 0.9500 |
N311—Zn51iii | 1.93 (6) | C303—C304 | 1.396 (17) |
N308—C324 | 1.337 (19) | C301—H301 | 0.9500 |
N308—C326 | 1.322 (16) | C309—C310 | 1.32 (2) |
N306—C314 | 1.283 (13) | C309—C313 | 1.38 (2) |
N306—C318 | 1.286 (15) | C323—H323 | 0.9500 |
N306—Zn43 | 2.081 (11) | C304—H304 | 0.9500 |
N306—Zn53 | 2.10 (3) | C304—C305 | 1.338 (15) |
N303—C307 | 1.331 (13) | C310—H310 | 0.9500 |
N303—C306 | 1.326 (14) | C310—C311 | 1.395 (18) |
N302—C308 | 1.344 (12) | C314—H314 | 0.9500 |
N302—C306 | 1.330 (14) | C314—C315 | 1.435 (15) |
N307—C319 | 1.302 (15) | C315—H315 | 0.9500 |
N307—C323 | 1.351 (18) | C311—H311 | 0.9500 |
N307—Zn43 | 2.074 (11) | C317—H317 | 0.9500 |
N307—Zn53 | 2.36 (3) | C317—C318 | 1.422 (15) |
N309—C324 | 1.311 (18) | C312—H312 | 0.9500 |
N309—C325 | 1.379 (15) | C312—C313 | 1.332 (18) |
N304—C308 | 1.320 (13) | C333—H333 | 0.9500 |
N304—C307 | 1.357 (13) | C333—C332 | 1.43 (3) |
N310—C325 | 1.329 (19) | C305—H305 | 0.9500 |
N310—C326 | 1.304 (18) | C332—H332 | 0.9500 |
C320—H320 | 0.9500 | C331—H331 | 0.9500 |
C320—C321 | 1.332 (18) | C331—C330 | 1.48 (4) |
C320—C319 | 1.390 (15) | C318—H318 | 0.9500 |
C321—C324 | 1.502 (17) | C336—H336 | 0.9500 |
C321—C322 | 1.390 (17) | C336—C335 | 1.35 (3) |
C325—C327 | 1.52 (2) | C313—H313 | 0.9500 |
C326—C334 | 1.45 (2) | C335—H335 | 0.9500 |
C327—C328 | 1.33 (2) | C330—H330 | 0.9500 |
C327—C331 | 1.43 (2) | C330—Zn51iii | 2.32 (7) |
C319—H319 | 0.9500 | I405—Zn43 | 2.531 (8) |
C308—C316 | 1.469 (15) | Zn43—I406 | 2.543 (7) |
N312—C332 | 1.34 (2) | I402—Zn41 | 2.508 (11) |
N312—C336 | 1.36 (3) | Zn41—I401 | 2.608 (11) |
N312—Zn42iv | 2.33 (2) | I502—Zn51 | 2.51 (3) |
C307—C309 | 1.499 (16) | Zn51—I501 | 2.52 (3) |
C316—C315 | 1.364 (17) | I403—Zn42 | 2.539 (11) |
C316—C317 | 1.385 (15) | Zn42—I404 | 2.518 (10) |
C306—C303 | 1.458 (14) | I506—Zn53 | 2.576 (19) |
N305—C311 | 1.273 (19) | Zn53—I505 | 2.56 (2) |
N305—C312 | 1.40 (2) | | |
| | | |
I306—Zn33—I305 | 128.6 (3) | C335—C334—C326 | 123.1 (16) |
N306—Zn33—I306 | 106.8 (5) | C335—C334—C333 | 119 (2) |
N306—Zn33—I305 | 104.1 (5) | C303—C302—H302 | 119.6 |
N306—Zn33—N307 | 97.6 (4) | C301—C302—H302 | 119.6 |
N307—Zn33—I306 | 107.5 (4) | C301—C302—C303 | 120.7 (11) |
N307—Zn33—I305 | 108.0 (4) | N311—C329—C328 | 128 (2) |
I302—Zn31—I301 | 123.0 (6) | N311—C329—H329 | 116.1 |
N311i—Zn31—I302 | 114.3 (9) | C328—C329—H329 | 116.1 |
N311i—Zn31—I301 | 101.6 (9) | C302—C303—C306 | 121.3 (10) |
N311i—Zn31—N301 | 105.2 (6) | C304—C303—C306 | 121.9 (10) |
N301—Zn31—I302 | 111.2 (6) | C304—C303—C302 | 116.8 (10) |
N301—Zn31—I301 | 99.3 (7) | N301—C301—C302 | 120.3 (11) |
I304—Zn32—I303 | 123.73 (17) | N301—C301—H301 | 119.8 |
N312ii—Zn32—I303 | 102.3 (6) | C302—C301—H301 | 119.8 |
N312ii—Zn32—I304 | 110.9 (5) | C310—C309—C307 | 123.7 (13) |
N312ii—Zn32—N305 | 101.5 (6) | C310—C309—C313 | 118.6 (12) |
N305—Zn32—I303 | 106.5 (4) | C313—C309—C307 | 117.6 (13) |
N305—Zn32—I304 | 109.5 (4) | N307—C323—C322 | 122.1 (12) |
Zn31iii—N311—Zn41iii | 15.3 (6) | N307—C323—H323 | 118.9 |
C329—N311—Zn31iii | 136 (2) | C322—C323—H323 | 118.9 |
C329—N311—C330 | 114.2 (18) | C303—C304—H304 | 120.5 |
C329—N311—Zn41iii | 122 (2) | C305—C304—C303 | 119.0 (11) |
C329—N311—Zn51iii | 152 (2) | C305—C304—H304 | 120.5 |
C330—N311—Zn31iii | 109.5 (14) | C309—C310—H310 | 120.8 |
C330—N311—Zn41iii | 123.8 (13) | C309—C310—C311 | 118.4 (15) |
C330—N311—Zn51iii | 89.2 (17) | C311—C310—H310 | 120.8 |
C326—N308—C324 | 113.9 (13) | N306—C314—H314 | 118.0 |
C314—N306—Zn33 | 119.9 (7) | N306—C314—C315 | 124.0 (10) |
C314—N306—C318 | 118.1 (10) | C315—C314—H314 | 118.0 |
C314—N306—Zn43 | 121.0 (8) | C316—C315—C314 | 117.5 (10) |
C314—N306—Zn53 | 121.9 (12) | C316—C315—H315 | 121.2 |
C318—N306—Zn33 | 121.7 (7) | C314—C315—H315 | 121.2 |
C318—N306—Zn43 | 120.7 (7) | N305—C311—C310 | 123.4 (15) |
C318—N306—Zn53 | 112.4 (10) | N305—C311—H311 | 118.3 |
C306—N303—C307 | 116.4 (9) | C310—C311—H311 | 118.3 |
C306—N302—C308 | 116.1 (8) | C316—C317—H317 | 121.1 |
C319—N307—Zn33 | 124.9 (10) | C316—C317—C318 | 117.9 (10) |
C319—N307—C323 | 119.0 (10) | C318—C317—H317 | 121.1 |
C319—N307—Zn43 | 125.1 (10) | N305—C312—H312 | 120.9 |
C319—N307—Zn53 | 103.7 (10) | C313—C312—N305 | 118.2 (15) |
C323—N307—Zn33 | 115.3 (7) | C313—C312—H312 | 120.9 |
C323—N307—Zn43 | 115.1 (7) | C334—C333—H333 | 120.9 |
C323—N307—Zn53 | 135.7 (8) | C334—C333—C332 | 118.1 (19) |
C324—N309—C325 | 113.9 (14) | C332—C333—H333 | 120.9 |
C308—N304—C307 | 115.0 (8) | N301—C305—C304 | 123.6 (11) |
C326—N310—C325 | 113.5 (11) | N301—C305—H305 | 118.2 |
C321—C320—H320 | 120.9 | C304—C305—H305 | 118.2 |
C321—C320—C319 | 118.3 (12) | N312—C332—C333 | 121 (2) |
C319—C320—H320 | 120.9 | N312—C332—H332 | 119.6 |
C320—C321—C324 | 121.6 (11) | C333—C332—H332 | 119.6 |
C320—C321—C322 | 122.1 (11) | C327—C331—H331 | 125.3 |
C322—C321—C324 | 116.3 (14) | C327—C331—C330 | 109 (2) |
N308—C324—C321 | 117.2 (12) | C330—C331—H331 | 125.3 |
N309—C324—N308 | 125.5 (12) | N306—C318—C317 | 123.6 (10) |
N309—C324—C321 | 117.3 (15) | N306—C318—H318 | 118.2 |
N309—C325—C327 | 114.4 (15) | C317—C318—H318 | 118.2 |
N310—C325—N309 | 125.0 (12) | N312—C336—H336 | 118.6 |
N310—C325—C327 | 120.6 (11) | C335—C336—N312 | 123 (2) |
N308—C326—C334 | 116.6 (13) | C335—C336—H336 | 118.6 |
N310—C326—N308 | 128.1 (17) | C309—C313—H313 | 118.9 |
N310—C326—C334 | 115.3 (12) | C312—C313—C309 | 122.1 (16) |
C328—C327—C325 | 125.1 (13) | C312—C313—H313 | 118.9 |
C328—C327—C331 | 123.2 (16) | C334—C335—H335 | 120.2 |
C331—C327—C325 | 112 (2) | C336—C335—C334 | 120 (2) |
N307—C319—C320 | 122.7 (14) | C336—C335—H335 | 120.2 |
N307—C319—H319 | 118.7 | N311—C330—C331 | 127.3 (16) |
C320—C319—H319 | 118.7 | N311—C330—H330 | 116.4 |
N302—C308—C316 | 118.6 (9) | N311—C330—Zn51iii | 56.2 (15) |
N304—C308—N302 | 124.4 (10) | C331—C330—H330 | 116.4 |
N304—C308—C316 | 116.8 (9) | C331—C330—Zn51iii | 167 (2) |
Zn32iv—N312—Zn42iv | 23.8 (3) | N306—Zn43—I405 | 103.9 (5) |
C332—N312—Zn32iv | 122.0 (18) | N306—Zn43—I406 | 109.8 (5) |
C332—N312—C336 | 120 (2) | N307—Zn43—N306 | 98.9 (4) |
C332—N312—Zn42iv | 103.9 (17) | N307—Zn43—I405 | 103.8 (5) |
C336—N312—Zn32iv | 118.2 (15) | N307—Zn43—I406 | 109.7 (4) |
C336—N312—Zn42iv | 135.1 (14) | I405—Zn43—I406 | 127.1 (3) |
N303—C307—N304 | 123.8 (8) | N311i—Zn41—I402 | 105.0 (7) |
N303—C307—C309 | 118.9 (10) | N311i—Zn41—I401 | 106.7 (8) |
N304—C307—C309 | 117.3 (10) | N301—Zn41—N311i | 97.8 (7) |
C315—C316—C308 | 122.5 (9) | N301—Zn41—I402 | 102.5 (5) |
C315—C316—C317 | 117.7 (11) | N301—Zn41—I401 | 110.2 (6) |
C317—C316—C308 | 119.0 (9) | I402—Zn41—I401 | 129.9 (6) |
N303—C306—N302 | 123.8 (9) | N311i—Zn51—N301 | 90 (2) |
N303—C306—C303 | 120.2 (10) | N311i—Zn51—C330i | 34.7 (13) |
N302—C306—C303 | 115.9 (9) | N311i—Zn51—I502 | 126 (2) |
C311—N305—Zn32 | 129.6 (10) | N311i—Zn51—I501 | 92.9 (16) |
C311—N305—C312 | 118.9 (11) | C330i—Zn51—N301 | 95 (2) |
C311—N305—Zn42 | 105.4 (10) | C330i—Zn51—I502 | 94.5 (15) |
C312—N305—Zn32 | 111.4 (9) | C330i—Zn51—I501 | 128 (2) |
C312—N305—Zn42 | 135.3 (10) | I502—Zn51—N301 | 120 (2) |
C327—C328—H328 | 121.3 | I502—Zn51—I501 | 132 (3) |
C327—C328—C329 | 117.4 (16) | I501—Zn51—N301 | 82.2 (13) |
C329—C328—H328 | 121.3 | N312ii—Zn42—I403 | 118.3 (5) |
C321—C322—H322 | 122.2 | N312ii—Zn42—I404 | 96.2 (5) |
C321—C322—C323 | 115.7 (14) | N305—Zn42—N312ii | 91.3 (7) |
C323—C322—H322 | 122.2 | N305—Zn42—I403 | 122.4 (5) |
C301—N301—Zn31 | 121.1 (8) | N305—Zn42—I404 | 97.9 (5) |
C301—N301—Zn41 | 113.3 (9) | I404—Zn42—I403 | 123.5 (4) |
C301—N301—Zn51 | 128.4 (16) | N306—Zn53—N307 | 89.9 (11) |
C305—N301—Zn31 | 119.5 (8) | N306—Zn53—I506 | 89.7 (7) |
C305—N301—C301 | 119.3 (9) | N306—Zn53—I505 | 129.4 (11) |
C305—N301—Zn41 | 126.0 (8) | N307—Zn53—I506 | 95.9 (7) |
C305—N301—Zn51 | 109.1 (15) | N307—Zn53—I505 | 128.3 (10) |
C333—C334—C326 | 118.2 (14) | I505—Zn53—I506 | 113.6 (11) |
| | | |
Zn33—N306—C314—C315 | −169.7 (14) | C308—C316—C315—C314 | 179.2 (17) |
Zn33—N306—C318—C317 | 170.0 (14) | C308—C316—C317—C318 | −178.4 (16) |
Zn33—N307—C319—C320 | 165.6 (8) | N312—C336—C335—C334 | 6 (4) |
Zn33—N307—C323—C322 | −167.3 (11) | C307—N303—C306—N302 | 1 (2) |
Zn31iii—N311—C329—C328 | 176.0 (12) | C307—N303—C306—C303 | 178.5 (15) |
Zn31iii—N311—C330—C331 | 179.3 (19) | C307—N304—C308—N302 | 7 (2) |
Zn31—N301—C301—C302 | 172.9 (15) | C307—N304—C308—C316 | −178.3 (15) |
Zn31—N301—C305—C304 | −176.4 (17) | C307—C309—C310—C311 | 176.9 (19) |
Zn32iv—N312—C332—C333 | −173.8 (16) | C307—C309—C313—C312 | 179.1 (19) |
Zn32iv—N312—C336—C335 | 170.4 (18) | C316—C317—C318—N306 | −3 (3) |
Zn32—N305—C311—C310 | 175.6 (16) | C306—N303—C307—N304 | 5 (2) |
Zn32—N305—C312—C313 | 179.7 (17) | C306—N303—C307—C309 | −175.5 (15) |
N308—C326—C334—C333 | −12.2 (18) | C306—N302—C308—N304 | −1 (2) |
N308—C326—C334—C335 | 166.5 (16) | C306—N302—C308—C316 | −176.5 (14) |
N306—C314—C315—C316 | 3 (3) | C306—C303—C304—C305 | 177.9 (19) |
N303—C307—C309—C310 | −3 (3) | N305—C312—C313—C309 | 4 (3) |
N303—C307—C309—C313 | 178.0 (18) | C328—C327—C331—C330 | −6 (3) |
N303—C306—C303—C302 | −2 (3) | C322—C321—C324—N308 | −1.1 (15) |
N303—C306—C303—C304 | 176.6 (18) | C322—C321—C324—N309 | −178.9 (10) |
N302—C308—C316—C315 | −4 (3) | C334—C333—C332—N312 | 1 (3) |
N302—C308—C316—C317 | −174.2 (16) | C302—C303—C304—C305 | −4 (3) |
N302—C306—C303—C302 | 176.4 (17) | C329—N311—C330—C331 | 1 (3) |
N302—C306—C303—C304 | −5 (3) | C329—N311—C330—Zn51iii | −164 (2) |
N309—C325—C327—C328 | 21.8 (16) | C303—C302—C301—N301 | 3 (3) |
N309—C325—C327—C331 | −159.2 (13) | C303—C304—C305—N301 | 3 (3) |
N304—C308—C316—C315 | −180.0 (17) | C301—N301—C305—C304 | 1 (3) |
N304—C308—C316—C317 | 10 (3) | C301—C302—C303—C306 | 178.8 (18) |
N304—C307—C309—C310 | 176.6 (19) | C301—C302—C303—C304 | 1 (3) |
N304—C307—C309—C313 | −3 (3) | C309—C310—C311—N305 | 5 (3) |
N310—C325—C327—C328 | −158.3 (13) | C323—N307—C319—C320 | −3.9 (15) |
N310—C325—C327—C331 | 20.8 (16) | C310—C309—C313—C312 | 0 (4) |
N310—C326—C334—C333 | 166.7 (13) | C314—N306—C318—C317 | −5 (3) |
N310—C326—C334—C335 | −15 (2) | C315—C316—C317—C318 | 11 (3) |
C320—C321—C324—N308 | 176.9 (10) | C311—N305—C312—C313 | −3 (3) |
C320—C321—C324—N309 | −0.9 (15) | C317—C316—C315—C314 | −11 (3) |
C320—C321—C322—C323 | −1.2 (18) | C312—N305—C311—C310 | −1 (3) |
C321—C320—C319—N307 | 2.0 (15) | C333—C334—C335—C336 | −4 (3) |
C321—C322—C323—N307 | −1 (2) | C305—N301—C301—C302 | −4 (3) |
C324—N308—C326—N310 | 0.0 (16) | C332—N312—C336—C335 | −4 (3) |
C324—N308—C326—C334 | 178.7 (10) | C331—C327—C328—C329 | 2 (2) |
C324—N309—C325—N310 | −3.1 (14) | C318—N306—C314—C315 | 5 (3) |
C324—N309—C325—C327 | 176.8 (9) | C336—N312—C332—C333 | 1 (3) |
C324—C321—C322—C323 | 176.7 (11) | C313—C309—C310—C311 | −4 (3) |
C325—N309—C324—N308 | 4.7 (15) | C335—C334—C333—C332 | 1 (3) |
C325—N309—C324—C321 | −177.6 (8) | C330—N311—C329—C328 | −7 (2) |
C325—N310—C326—N308 | 1.3 (16) | Zn43—N306—C314—C315 | −170.3 (14) |
C325—N310—C326—C334 | −177.4 (9) | Zn43—N306—C318—C317 | 170.7 (14) |
C325—C327—C328—C329 | −178.6 (10) | Zn43—N307—C319—C320 | 165.5 (8) |
C325—C327—C331—C330 | 174.6 (15) | Zn43—N307—C323—C322 | −167.2 (11) |
C326—N308—C324—N309 | −3.3 (16) | Zn41iii—N311—C329—C328 | 169.5 (12) |
C326—N308—C324—C321 | 179.0 (9) | Zn41iii—N311—C330—C331 | −174.8 (17) |
C326—N310—C325—N309 | 0.4 (14) | Zn41—N301—C301—C302 | −171.5 (16) |
C326—N310—C325—C327 | −179.6 (9) | Zn41—N301—C305—C304 | 166.3 (17) |
C326—C334—C333—C332 | 179.7 (17) | Zn51iii—N311—C329—C328 | −150 (4) |
C326—C334—C335—C336 | 176.9 (18) | Zn51iii—N311—C330—C331 | 165 (3) |
C327—C328—C329—N311 | 5 (2) | Zn51—N301—C301—C302 | 153.6 (18) |
C327—C331—C330—N311 | 5 (3) | Zn51—N301—C305—C304 | −161 (2) |
C327—C331—C330—Zn51iii | 106 (10) | Zn42iv—N312—C332—C333 | 169.3 (19) |
C319—N307—C323—C322 | 3.2 (18) | Zn42iv—N312—C336—C335 | −168.5 (17) |
C319—C320—C321—C324 | −177.2 (9) | Zn42—N305—C311—C310 | −174.9 (18) |
C319—C320—C321—C322 | 0.6 (16) | Zn42—N305—C312—C313 | 168.5 (17) |
C308—N302—C306—N303 | −3 (2) | Zn53—N306—C314—C315 | −141.9 (15) |
C308—N302—C306—C303 | 179.5 (15) | Zn53—N306—C318—C317 | 145.3 (16) |
C308—N304—C307—N303 | −9 (2) | Zn53—N307—C319—C320 | 163.7 (10) |
C308—N304—C307—C309 | 172.1 (15) | Zn53—N307—C323—C322 | −159.5 (13) |
Symmetry codes: (i) x+1/2, −y+3/2, z+1/2; (ii) x, −y+2, z+1/2; (iii) x−1/2, −y+3/2, z−1/2; (iv) x, −y+2, z−1/2. |
catena-[bis(mu-2,4,6-tri(pyridin-4-yl)-1,3,5-triazine)-hexaiodo-tri-zinc (4_5_48b)
top Crystal data top C36H24I6N12Zn3 | F(000) = 5856 |
Mr = 1582.18 | Dx = 1.384 Mg m−3 |
Monoclinic, C2/c | Cu Kα radiation, λ = 1.54184 Å |
a = 34.3094 (9) Å | Cell parameters from 5596 reflections |
b = 15.0823 (3) Å | θ = 2.6–66.0° |
c = 29.8583 (10) Å | µ = 20.45 mm−1 |
β = 100.538 (3)° | T = 100 K |
V = 15190.0 (7) Å3 | Block, colourless |
Z = 8 | 0.11 × 0.08 × 0.05 mm |
Data collection top Rigaku 007HF equipped with Varimax confocal mirrors and a UG2 goniometer and HyPix 6000HE detector diffractometer | 13821 independent reflections |
Radiation source: Rotating anode, Rigaku 007 HF | 8597 reflections with I > 2σ(I) |
Varimax focusing mirrors monochromator | Rint = 0.050 |
Detector resolution: 10 pixels mm-1 | θmax = 68.3°, θmin = 2.6° |
profile data from ω–scans | h = −36→41 |
Absorption correction: analytical CrysAlisPro 1.171.41.122a (Rigaku Oxford Diffraction, 2021) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. | k = −18→14 |
Tmin = 0.211, Tmax = 0.491 | l = −35→35 |
47451 measured reflections | |
Refinement top Refinement on F2 | Primary atom site location: dual |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.051 | H-atom parameters constrained |
wR(F2) = 0.156 | w = 1/[σ2(Fo2) + (0.0851P)2] where P = (Fo2 + 2Fc2)/3 |
S = 1.05 | (Δ/σ)max = 0.001 |
13821 reflections | Δρmax = 0.73 e Å−3 |
614 parameters | Δρmin = −0.66 e Å−3 |
21 restraints | |
Special details top Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. |
Refinement. No guests or solvent were identified from the electron density map, SQUEEZE has been applied to address the residual electron density within the pore. SQUEEZE analysis indicated one void with a volume of 863 Ang**3 and an electron count of 206. This is equivalent to 4.29 cyclohexane molecules or 1.58 BBA-8,12-OMe molecules. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
I305 | 0.61889 (13) | 1.2315 (3) | 0.55322 (15) | 0.1017 (10) | 0.481 (19) |
I306 | 0.52466 (6) | 1.15562 (17) | 0.63929 (8) | 0.0734 (12) | 0.481 (19) |
I301 | 0.88140 (12) | −0.24051 (18) | 0.42659 (16) | 0.217 (3) | 0.5392 |
Zn33 | 0.57899 (12) | 1.1273 (4) | 0.59376 (16) | 0.0561 (13) | 0.481 (19) |
I404 | 0.62473 (8) | 0.65594 (15) | 0.19275 (9) | 0.1155 (6) | 0.4394 |
I302 | 0.84171 (7) | −0.0594 (5) | 0.53180 (19) | 0.201 (3) | 0.5392 |
I403 | 0.73001 (8) | 0.73295 (17) | 0.29390 (11) | 0.1299 (7) | 0.4394 |
Zn41 | 0.86530 (19) | −0.0872 (4) | 0.4569 (2) | 0.133 (3) | 0.5392 |
Zn42 | 0.66986 (13) | 0.6369 (4) | 0.26921 (18) | 0.0940 (11) | 0.4394 |
N305 | 0.61994 (13) | −0.0503 (3) | 0.13986 (16) | 0.0782 (15) | |
N312 | 0.56063 (14) | 1.0242 (3) | 0.54818 (17) | 0.0713 (14) | |
N302 | 0.73296 (13) | 0.1880 (3) | 0.31545 (17) | 0.0780 (14) | |
N308 | 0.56839 (16) | 0.7768 (3) | 0.43978 (18) | 0.0764 (14) | |
N303 | 0.71923 (12) | 0.0520 (3) | 0.27587 (16) | 0.0745 (14) | |
N309 | 0.53404 (17) | 0.6424 (3) | 0.4176 (2) | 0.0851 (17) | |
N304 | 0.68187 (14) | 0.1791 (3) | 0.25013 (17) | 0.0833 (16) | |
N310 | 0.51520 (14) | 0.7319 (3) | 0.47617 (15) | 0.0768 (14) | |
N311 | 0.4155 (2) | 0.4866 (4) | 0.4567 (3) | 0.107 (2) | |
C334 | 0.54800 (17) | 0.8720 (4) | 0.49570 (19) | 0.0691 (16) | |
C327 | 0.47850 (18) | 0.5981 (4) | 0.4526 (2) | 0.081 (2) | |
C335 | 0.52485 (17) | 0.8914 (4) | 0.5269 (2) | 0.0727 (17) | |
H335 | 0.504007 | 0.852268 | 0.530702 | 0.087* | |
C326 | 0.54370 (19) | 0.7875 (4) | 0.4686 (2) | 0.0739 (18) | |
N301 | 0.82608 (16) | −0.0304 (3) | 0.4051 (2) | 0.113 (2) | |
C336 | 0.53139 (16) | 0.9678 (4) | 0.55322 (19) | 0.0730 (16) | |
H336 | 0.515071 | 0.980227 | 0.574947 | 0.088* | |
C325 | 0.51196 (19) | 0.6605 (4) | 0.4485 (2) | 0.082 (2) | |
C307 | 0.69043 (16) | 0.0948 (3) | 0.2474 (2) | 0.0740 (17) | |
N306 | 0.6865 (2) | 0.5031 (3) | 0.2782 (3) | 0.118 (2) | |
C309 | 0.66725 (15) | 0.0428 (3) | 0.2094 (2) | 0.0722 (16) | |
C308 | 0.70485 (16) | 0.2247 (3) | 0.2831 (2) | 0.0751 (17) | |
C306 | 0.73807 (15) | 0.1012 (3) | 0.3105 (2) | 0.0716 (16) | |
C310 | 0.67308 (18) | −0.0442 (4) | 0.2032 (2) | 0.089 (2) | |
H310 | 0.693847 | −0.074394 | 0.222757 | 0.107* | |
C331 | 0.4634 (2) | 0.5929 (4) | 0.4896 (3) | 0.099 (3) | |
H331 | 0.474227 | 0.627822 | 0.515341 | 0.118* | |
C303 | 0.76868 (16) | 0.0558 (4) | 0.3437 (2) | 0.085 (2) | |
C311 | 0.64891 (19) | −0.0903 (4) | 0.1685 (2) | 0.092 (2) | |
H311 | 0.653172 | −0.151934 | 0.165098 | 0.110* | |
C324 | 0.56254 (19) | 0.7040 (4) | 0.4148 (2) | 0.083 (2) | |
C333 | 0.5763 (2) | 0.9313 (5) | 0.4898 (2) | 0.092 (2) | |
H333 | 0.592410 | 0.920584 | 0.467645 | 0.111* | |
N307 | 0.6399 (3) | 0.6550 (4) | 0.3229 (3) | 0.123 (2) | |
C332 | 0.5819 (2) | 1.0087 (4) | 0.5166 (3) | 0.092 (2) | |
H332 | 0.601444 | 1.050469 | 0.511711 | 0.110* | |
C321 | 0.5883 (2) | 0.6860 (4) | 0.3832 (2) | 0.086 (2) | |
C316 | 0.69865 (18) | 0.3220 (4) | 0.2842 (2) | 0.0832 (18) | |
C304 | 0.79150 (19) | 0.1022 (4) | 0.3786 (2) | 0.095 (2) | |
H304 | 0.787754 | 0.163964 | 0.382319 | 0.114* | |
C330 | 0.4310 (2) | 0.5355 (4) | 0.4918 (3) | 0.101 (2) | |
H330 | 0.420442 | 0.532533 | 0.518981 | 0.121* | |
C302 | 0.77482 (19) | −0.0329 (4) | 0.3408 (3) | 0.111 (3) | |
H302 | 0.759476 | −0.066890 | 0.317186 | 0.133* | |
C305 | 0.8204 (2) | 0.0552 (4) | 0.4083 (3) | 0.111 (3) | |
H305 | 0.836745 | 0.086939 | 0.432030 | 0.133* | |
C315 | 0.7214 (2) | 0.3766 (4) | 0.3148 (3) | 0.123 (3) | |
H315 | 0.741405 | 0.353418 | 0.338135 | 0.148* | |
C313 | 0.6385 (2) | 0.0837 (4) | 0.1783 (3) | 0.122 (3) | |
H313 | 0.633825 | 0.145470 | 0.180636 | 0.146* | |
C329 | 0.4306 (3) | 0.4928 (6) | 0.4208 (4) | 0.141 (4) | |
H329 | 0.418867 | 0.457675 | 0.395475 | 0.169* | |
C301 | 0.8034 (2) | −0.0728 (4) | 0.3725 (3) | 0.141 (4) | |
H301 | 0.806890 | −0.135026 | 0.370493 | 0.170* | |
C312 | 0.6162 (2) | 0.0346 (4) | 0.1435 (3) | 0.124 (3) | |
H312 | 0.597445 | 0.064691 | 0.121378 | 0.148* | |
C322 | 0.6223 (3) | 0.7340 (5) | 0.3850 (3) | 0.116 (3) | |
H322 | 0.627917 | 0.780608 | 0.406596 | 0.139* | |
C314 | 0.7143 (3) | 0.4683 (5) | 0.3107 (4) | 0.138 (4) | |
H314 | 0.729770 | 0.507016 | 0.331939 | 0.166* | |
C328 | 0.4631 (3) | 0.5469 (6) | 0.4150 (3) | 0.132 (3) | |
H328 | 0.473420 | 0.547957 | 0.387624 | 0.159* | |
C320 | 0.5808 (3) | 0.6220 (6) | 0.3508 (4) | 0.131 (3) | |
H320 | 0.557552 | 0.586712 | 0.348477 | 0.157* | |
C319 | 0.6066 (4) | 0.6081 (7) | 0.3215 (4) | 0.148 (4) | |
H319 | 0.600617 | 0.563046 | 0.299047 | 0.177* | |
C318 | 0.6654 (3) | 0.4513 (5) | 0.2503 (3) | 0.142 (4) | |
H318 | 0.645074 | 0.476189 | 0.227978 | 0.171* | |
C323 | 0.6486 (3) | 0.7172 (5) | 0.3565 (4) | 0.126 (3) | |
H323 | 0.672912 | 0.748826 | 0.360175 | 0.151* | |
C317 | 0.6706 (3) | 0.3598 (4) | 0.2507 (3) | 0.123 (3) | |
H317 | 0.655030 | 0.323841 | 0.228175 | 0.148* | |
I401 | 0.88100 (12) | −0.2383 (3) | 0.4189 (3) | 0.205 (3) | 0.4014 |
Zn | 0.8665 (2) | −0.0954 (5) | 0.4559 (3) | 0.138 (5) | 0.4014 |
I402 | 0.84124 (16) | −0.0648 (6) | 0.5286 (3) | 0.219 (4) | 0.4014 |
I405 | 0.61509 (9) | 1.2403 (2) | 0.55940 (18) | 0.0962 (9) | 0.519 (19) |
Zn43 | 0.57935 (17) | 1.1199 (5) | 0.5963 (2) | 0.103 (3) | 0.519 (19) |
I406 | 0.52274 (12) | 1.1511 (3) | 0.63687 (13) | 0.151 (3) | 0.519 (19) |
I304 | 0.64557 (13) | 0.67624 (16) | 0.20412 (10) | 0.2343 (18) | 0.5154 |
Zn32 | 0.68354 (16) | 0.6406 (3) | 0.28336 (19) | 0.151 (2) | 0.5154 |
I303 | 0.74715 (9) | 0.71626 (15) | 0.31842 (14) | 0.2098 (15) | 0.5154 |
I501 | 0.9013 (4) | −0.2306 (6) | 0.3907 (3) | 0.080* | 0.0594 |
I502 | 0.8506 (4) | −0.1148 (6) | 0.5072 (3) | 0.080* | 0.0594 |
Zn51 | 0.8778 (6) | −0.1074 (17) | 0.4338 (7) | 0.080* | 0.0594 |
I503 | 0.7620 (3) | 0.6889 (8) | 0.3547 (3) | 0.080* | 0.0453 |
I504 | 0.6776 (3) | 0.7097 (8) | 0.2281 (3) | 0.080* | 0.0453 |
Zn52 | 0.6965 (8) | 0.644 (2) | 0.3082 (8) | 0.080* | 0.0453 |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
I305 | 0.158 (3) | 0.0490 (11) | 0.0920 (14) | −0.0218 (12) | 0.0065 (14) | −0.0013 (8) |
I306 | 0.0695 (16) | 0.0739 (14) | 0.0703 (12) | 0.0142 (10) | −0.0045 (8) | 0.0097 (8) |
I301 | 0.213 (3) | 0.0450 (10) | 0.300 (3) | 0.0115 (11) | −0.196 (3) | −0.0040 (14) |
Zn33 | 0.056 (2) | 0.0372 (17) | 0.0653 (19) | 0.0010 (13) | −0.0160 (16) | −0.0007 (13) |
I404 | 0.1726 (13) | 0.0523 (7) | 0.1075 (9) | 0.0138 (7) | −0.0111 (9) | 0.0081 (6) |
I302 | 0.0902 (13) | 0.302 (6) | 0.185 (4) | −0.0342 (17) | −0.0449 (15) | 0.142 (4) |
I403 | 0.1310 (13) | 0.0515 (9) | 0.2044 (19) | −0.0165 (8) | 0.0234 (11) | −0.0397 (9) |
Zn41 | 0.115 (4) | 0.084 (3) | 0.160 (5) | −0.032 (2) | −0.082 (3) | 0.060 (3) |
Zn42 | 0.1117 (16) | 0.0362 (14) | 0.123 (2) | 0.0067 (11) | −0.0083 (15) | −0.0096 (13) |
N305 | 0.077 (3) | 0.038 (2) | 0.100 (3) | 0.000 (2) | −0.035 (2) | 0.000 (2) |
N312 | 0.070 (3) | 0.049 (2) | 0.081 (3) | −0.005 (2) | −0.022 (3) | −0.001 (2) |
N302 | 0.075 (3) | 0.038 (2) | 0.104 (3) | −0.008 (2) | −0.029 (2) | 0.001 (2) |
N308 | 0.080 (3) | 0.053 (3) | 0.082 (3) | 0.002 (2) | −0.021 (3) | −0.003 (2) |
N303 | 0.060 (2) | 0.041 (2) | 0.105 (3) | 0.0003 (18) | −0.034 (2) | 0.002 (2) |
N309 | 0.086 (3) | 0.052 (3) | 0.097 (3) | 0.008 (3) | −0.036 (3) | −0.013 (3) |
N304 | 0.086 (3) | 0.034 (2) | 0.108 (3) | −0.001 (2) | −0.040 (3) | 0.003 (2) |
N310 | 0.079 (3) | 0.054 (3) | 0.079 (3) | 0.000 (2) | −0.033 (2) | −0.006 (2) |
N311 | 0.093 (4) | 0.071 (4) | 0.131 (5) | −0.010 (3) | −0.048 (4) | 0.009 (4) |
C334 | 0.073 (3) | 0.051 (3) | 0.071 (3) | −0.007 (3) | −0.020 (3) | −0.003 (3) |
C327 | 0.080 (4) | 0.047 (3) | 0.094 (4) | 0.001 (3) | −0.041 (4) | 0.000 (3) |
C335 | 0.067 (3) | 0.049 (3) | 0.086 (4) | −0.005 (2) | −0.028 (3) | 0.002 (3) |
C326 | 0.068 (3) | 0.056 (3) | 0.082 (4) | −0.005 (3) | −0.027 (3) | −0.004 (3) |
N301 | 0.089 (3) | 0.057 (3) | 0.157 (5) | −0.025 (3) | −0.067 (4) | 0.031 (3) |
C336 | 0.064 (3) | 0.064 (3) | 0.078 (3) | 0.003 (3) | −0.022 (3) | 0.004 (3) |
C325 | 0.082 (4) | 0.046 (3) | 0.096 (4) | −0.001 (3) | −0.043 (4) | −0.004 (3) |
C307 | 0.070 (3) | 0.041 (3) | 0.095 (4) | −0.006 (2) | −0.028 (3) | 0.004 (3) |
N306 | 0.148 (6) | 0.035 (3) | 0.164 (6) | 0.012 (3) | 0.013 (5) | −0.001 (3) |
C309 | 0.063 (3) | 0.043 (3) | 0.095 (4) | −0.005 (2) | −0.026 (3) | 0.005 (3) |
C308 | 0.065 (3) | 0.046 (3) | 0.104 (4) | −0.002 (2) | −0.013 (3) | −0.001 (3) |
C306 | 0.062 (3) | 0.041 (3) | 0.098 (4) | −0.004 (2) | −0.022 (3) | 0.002 (2) |
C310 | 0.084 (4) | 0.045 (3) | 0.113 (4) | 0.010 (3) | −0.047 (3) | −0.006 (3) |
C331 | 0.101 (5) | 0.052 (4) | 0.117 (5) | −0.020 (3) | −0.050 (4) | 0.010 (4) |
C303 | 0.075 (3) | 0.044 (3) | 0.112 (4) | −0.009 (3) | −0.042 (3) | 0.004 (3) |
C311 | 0.104 (4) | 0.046 (3) | 0.101 (4) | 0.003 (3) | −0.048 (4) | −0.003 (3) |
C324 | 0.080 (4) | 0.061 (4) | 0.093 (4) | 0.014 (3) | −0.029 (4) | −0.009 (3) |
C333 | 0.098 (4) | 0.082 (5) | 0.092 (4) | −0.022 (4) | 0.004 (4) | −0.018 (3) |
N307 | 0.189 (8) | 0.051 (3) | 0.132 (5) | 0.028 (4) | 0.036 (5) | −0.001 (3) |
C332 | 0.097 (5) | 0.070 (4) | 0.103 (5) | −0.030 (4) | 0.003 (4) | −0.020 (4) |
C321 | 0.100 (4) | 0.058 (4) | 0.087 (4) | 0.009 (3) | −0.019 (4) | 0.002 (3) |
C316 | 0.087 (4) | 0.041 (3) | 0.111 (4) | 0.001 (3) | −0.010 (3) | −0.001 (3) |
C304 | 0.098 (4) | 0.052 (3) | 0.111 (4) | −0.020 (3) | −0.047 (4) | 0.018 (3) |
C330 | 0.090 (4) | 0.064 (4) | 0.124 (5) | −0.004 (3) | −0.045 (4) | 0.004 (4) |
C302 | 0.094 (4) | 0.038 (3) | 0.165 (6) | −0.009 (3) | −0.073 (4) | 0.006 (3) |
C305 | 0.103 (4) | 0.058 (4) | 0.136 (5) | −0.023 (3) | −0.073 (4) | 0.018 (4) |
C315 | 0.112 (5) | 0.042 (3) | 0.190 (8) | 0.002 (3) | −0.038 (5) | −0.020 (4) |
C313 | 0.126 (5) | 0.042 (3) | 0.156 (6) | 0.016 (3) | −0.086 (5) | −0.015 (4) |
C329 | 0.127 (7) | 0.098 (6) | 0.166 (9) | −0.053 (5) | −0.057 (7) | −0.041 (6) |
C301 | 0.108 (5) | 0.049 (3) | 0.217 (9) | −0.007 (3) | −0.101 (6) | 0.005 (4) |
C312 | 0.132 (6) | 0.045 (3) | 0.151 (6) | 0.002 (3) | −0.086 (5) | 0.006 (4) |
C322 | 0.151 (8) | 0.067 (5) | 0.126 (6) | −0.020 (5) | 0.016 (6) | −0.022 (4) |
C314 | 0.133 (7) | 0.061 (5) | 0.207 (10) | −0.022 (5) | −0.006 (7) | −0.041 (6) |
C328 | 0.129 (6) | 0.107 (6) | 0.142 (7) | −0.035 (5) | −0.024 (5) | −0.044 (5) |
C320 | 0.138 (7) | 0.096 (6) | 0.155 (8) | −0.007 (6) | 0.018 (7) | −0.043 (6) |
C319 | 0.190 (10) | 0.083 (6) | 0.178 (10) | −0.025 (7) | 0.052 (9) | −0.041 (6) |
C318 | 0.198 (10) | 0.054 (4) | 0.152 (7) | 0.032 (5) | −0.029 (7) | −0.017 (5) |
C323 | 0.133 (7) | 0.068 (5) | 0.178 (9) | −0.013 (5) | 0.029 (7) | −0.011 (5) |
C317 | 0.174 (8) | 0.044 (3) | 0.126 (6) | 0.022 (4) | −0.042 (5) | −0.003 (3) |
I401 | 0.108 (2) | 0.0699 (19) | 0.373 (6) | −0.0139 (12) | −0.121 (3) | 0.061 (2) |
Zn | 0.081 (4) | 0.051 (3) | 0.236 (10) | −0.016 (2) | −0.097 (5) | 0.029 (4) |
I402 | 0.202 (4) | 0.226 (5) | 0.177 (4) | −0.101 (4) | −0.100 (3) | 0.109 (4) |
I405 | 0.0856 (13) | 0.0425 (8) | 0.140 (2) | 0.0020 (7) | −0.0321 (11) | −0.0039 (9) |
Zn43 | 0.121 (4) | 0.048 (2) | 0.110 (3) | 0.0125 (19) | −0.060 (3) | −0.0041 (18) |
I406 | 0.169 (4) | 0.129 (3) | 0.128 (2) | 0.066 (2) | −0.043 (2) | −0.0159 (18) |
I304 | 0.453 (6) | 0.0925 (17) | 0.187 (3) | 0.132 (3) | 0.136 (3) | 0.0682 (15) |
Zn32 | 0.266 (7) | 0.0305 (13) | 0.179 (4) | 0.014 (3) | 0.098 (5) | −0.001 (3) |
I303 | 0.231 (3) | 0.0636 (12) | 0.378 (5) | −0.0559 (17) | 0.168 (3) | −0.083 (2) |
Geometric parameters (Å, º) top I305—Zn33 | 2.533 (5) | C310—H310 | 0.9500 |
I306—Zn33 | 2.536 (4) | C310—C311 | 1.389 (7) |
I301—Zn41 | 2.579 (7) | C331—H331 | 0.9500 |
Zn33—N305i | 2.124 (7) | C331—C330 | 1.419 (10) |
Zn33—N312 | 2.087 (6) | C303—C304 | 1.375 (7) |
I404—Zn42 | 2.530 (4) | C303—C302 | 1.359 (8) |
I302—Zn41 | 2.549 (7) | C311—H311 | 0.9500 |
I403—Zn42 | 2.518 (5) | C324—C321 | 1.432 (10) |
Zn41—N311ii | 2.051 (10) | C333—H333 | 0.9500 |
Zn41—N301 | 2.043 (6) | C333—C332 | 1.407 (9) |
Zn42—N306 | 2.101 (7) | N307—C319 | 1.336 (13) |
Zn42—N307 | 2.077 (10) | N307—C323 | 1.365 (12) |
N305—C311 | 1.331 (6) | N307—Zn32 | 2.083 (10) |
N305—C312 | 1.294 (7) | N307—Zn52 | 2.08 (3) |
N305—Zn43iii | 2.018 (7) | C332—H332 | 0.9500 |
N312—C336 | 1.344 (8) | C321—C322 | 1.366 (12) |
N312—C332 | 1.316 (9) | C321—C320 | 1.358 (11) |
N312—Zn43 | 2.055 (7) | C316—C315 | 1.364 (9) |
N302—C308 | 1.352 (6) | C316—C317 | 1.378 (9) |
N302—C306 | 1.332 (7) | C304—H304 | 0.9500 |
N308—C326 | 1.323 (8) | C304—C305 | 1.396 (7) |
N308—C324 | 1.321 (8) | C330—H330 | 0.9500 |
N303—C307 | 1.344 (6) | C302—H302 | 0.9500 |
N303—C306 | 1.339 (6) | C302—C301 | 1.372 (8) |
N309—C325 | 1.324 (9) | C305—H305 | 0.9500 |
N309—C324 | 1.362 (9) | C315—H315 | 0.9500 |
N304—C307 | 1.310 (6) | C315—C314 | 1.406 (10) |
N304—C308 | 1.335 (7) | C313—H313 | 0.9500 |
N310—C326 | 1.339 (9) | C313—C312 | 1.385 (8) |
N310—C325 | 1.349 (8) | C329—H329 | 0.9500 |
N311—C330 | 1.310 (9) | C329—C328 | 1.418 (15) |
N311—C329 | 1.277 (13) | C329—Zn51iv | 2.44 (3) |
N311—Zniv | 2.084 (10) | C301—H301 | 0.9500 |
N311—Zn51iv | 1.96 (2) | C312—H312 | 0.9500 |
C334—C335 | 1.362 (9) | C322—H322 | 0.9500 |
C334—C326 | 1.503 (8) | C322—C323 | 1.371 (13) |
C334—C333 | 1.355 (9) | C314—H314 | 0.9500 |
C327—C325 | 1.506 (10) | C328—H328 | 0.9500 |
C327—C331 | 1.306 (11) | C320—H320 | 0.9500 |
C327—C328 | 1.384 (9) | C320—C319 | 1.373 (15) |
C335—H335 | 0.9500 | C319—H319 | 0.9500 |
C335—C336 | 1.389 (8) | C318—H318 | 0.9500 |
N301—C305 | 1.312 (8) | C318—C317 | 1.391 (9) |
N301—C301 | 1.297 (8) | C323—H323 | 0.9500 |
N301—Zn | 2.101 (8) | C317—H317 | 0.9500 |
N301—Zn51 | 2.16 (2) | I401—Zn | 2.512 (9) |
C336—H336 | 0.9500 | Zn—I402 | 2.522 (11) |
C307—C309 | 1.487 (7) | I405—Zn43 | 2.551 (7) |
N306—C314 | 1.337 (11) | Zn43—I406 | 2.514 (7) |
N306—C318 | 1.269 (10) | I304—Zn32 | 2.541 (6) |
N306—Zn32 | 2.083 (7) | Zn32—I303 | 2.515 (6) |
N306—Zn52 | 2.31 (3) | I501—Zn51 | 2.48 (2) |
C309—C310 | 1.345 (7) | I502—Zn51 | 2.54 (2) |
C309—C313 | 1.371 (7) | I503—Zn52 | 2.51 (3) |
C308—C316 | 1.483 (7) | I504—Zn52 | 2.56 (3) |
C306—C303 | 1.474 (6) | | |
| | | |
I305—Zn33—I306 | 131.8 (3) | C319—N307—Zn42 | 116.4 (7) |
N305i—Zn33—I305 | 107.3 (2) | C319—N307—C323 | 117.4 (10) |
N305i—Zn33—I306 | 102.0 (3) | C319—N307—Zn32 | 128.6 (7) |
N312—Zn33—I305 | 106.0 (3) | C319—N307—Zn52 | 141.1 (11) |
N312—Zn33—I306 | 108.1 (2) | C323—N307—Zn42 | 125.8 (8) |
N312—Zn33—N305i | 95.7 (3) | C323—N307—Zn32 | 113.9 (8) |
I302—Zn41—I301 | 125.3 (3) | C323—N307—Zn52 | 96.9 (10) |
N311ii—Zn41—I301 | 104.6 (4) | N312—C332—C333 | 121.2 (6) |
N311ii—Zn41—I302 | 108.3 (4) | N312—C332—H332 | 119.4 |
N301—Zn41—I301 | 105.3 (3) | C333—C332—H332 | 119.4 |
N301—Zn41—I302 | 108.9 (4) | C322—C321—C324 | 120.0 (7) |
N301—Zn41—N311ii | 102.0 (3) | C320—C321—C324 | 123.0 (8) |
I403—Zn42—I404 | 122.2 (3) | C320—C321—C322 | 117.0 (9) |
N306—Zn42—I404 | 109.4 (3) | C315—C316—C308 | 123.0 (5) |
N306—Zn42—I403 | 109.0 (3) | C315—C316—C317 | 118.3 (6) |
N307—Zn42—I404 | 112.0 (3) | C317—C316—C308 | 118.5 (5) |
N307—Zn42—I403 | 101.2 (3) | C303—C304—H304 | 121.2 |
N307—Zn42—N306 | 100.9 (4) | C303—C304—C305 | 117.6 (6) |
C311—N305—Zn33iii | 119.8 (4) | C305—C304—H304 | 121.2 |
C311—N305—Zn43iii | 121.6 (4) | N311—C330—C331 | 120.9 (9) |
C312—N305—Zn33iii | 122.2 (3) | N311—C330—H330 | 119.5 |
C312—N305—C311 | 117.9 (4) | C331—C330—H330 | 119.5 |
C312—N305—Zn43iii | 120.2 (4) | C303—C302—H302 | 120.4 |
C336—N312—Zn33 | 122.8 (5) | C303—C302—C301 | 119.2 (5) |
C336—N312—Zn43 | 120.7 (5) | C301—C302—H302 | 120.4 |
C332—N312—Zn33 | 117.3 (4) | N301—C305—C304 | 123.5 (5) |
C332—N312—C336 | 119.4 (5) | N301—C305—H305 | 118.2 |
C332—N312—Zn43 | 118.9 (4) | C304—C305—H305 | 118.2 |
C306—N302—C308 | 114.5 (4) | C316—C315—H315 | 121.1 |
C324—N308—C326 | 114.7 (6) | C316—C315—C314 | 117.8 (7) |
C306—N303—C307 | 114.6 (4) | C314—C315—H315 | 121.1 |
C325—N309—C324 | 114.2 (5) | C309—C313—H313 | 120.1 |
C307—N304—C308 | 115.9 (4) | C309—C313—C312 | 119.8 (5) |
C326—N310—C325 | 112.2 (6) | C312—C313—H313 | 120.1 |
Zn41iv—N311—Zniv | 3.7 (4) | N311—C329—H329 | 116.8 |
C330—N311—Zn41iv | 121.5 (8) | N311—C329—C328 | 126.3 (8) |
C330—N311—Zniv | 123.6 (8) | N311—C329—Zn51iv | 52.9 (7) |
C330—N311—Zn51iv | 146.5 (10) | C328—C329—H329 | 116.8 |
C329—N311—Zn41iv | 120.7 (5) | C328—C329—Zn51iv | 176.1 (10) |
C329—N311—C330 | 117.5 (7) | N301—C301—C302 | 123.8 (6) |
C329—N311—Zniv | 118.9 (6) | N301—C301—H301 | 118.1 |
C329—N311—Zn51iv | 95.8 (8) | C302—C301—H301 | 118.1 |
C335—C334—C326 | 122.6 (6) | N305—C312—C313 | 122.9 (5) |
C333—C334—C335 | 118.0 (6) | N305—C312—H312 | 118.6 |
C333—C334—C326 | 119.5 (7) | C313—C312—H312 | 118.6 |
C331—C327—C325 | 122.1 (6) | C321—C322—H322 | 118.9 |
C331—C327—C328 | 119.9 (7) | C321—C322—C323 | 122.2 (8) |
C328—C327—C325 | 117.9 (8) | C323—C322—H322 | 118.9 |
C334—C335—H335 | 119.6 | N306—C314—C315 | 122.7 (7) |
C334—C335—C336 | 120.7 (6) | N306—C314—H314 | 118.7 |
C336—C335—H335 | 119.6 | C315—C314—H314 | 118.7 |
N308—C326—N310 | 127.4 (6) | C327—C328—C329 | 114.6 (10) |
N308—C326—C334 | 116.2 (6) | C327—C328—H328 | 122.7 |
N310—C326—C334 | 116.3 (7) | C329—C328—H328 | 122.7 |
C305—N301—Zn41 | 116.4 (4) | C321—C320—H320 | 119.9 |
C305—N301—Zn | 119.7 (4) | C321—C320—C319 | 120.2 (10) |
C305—N301—Zn51 | 128.6 (7) | C319—C320—H320 | 119.9 |
C301—N301—Zn41 | 125.6 (5) | N307—C319—C320 | 123.1 (9) |
C301—N301—C305 | 117.5 (5) | N307—C319—H319 | 118.5 |
C301—N301—Zn | 122.5 (5) | C320—C319—H319 | 118.5 |
C301—N301—Zn51 | 111.5 (7) | N306—C318—H318 | 118.4 |
N312—C336—C335 | 120.5 (6) | N306—C318—C317 | 123.3 (8) |
N312—C336—H336 | 119.7 | C317—C318—H318 | 118.4 |
C335—C336—H336 | 119.7 | N307—C323—C322 | 120.1 (9) |
N309—C325—N310 | 126.7 (6) | N307—C323—H323 | 120.0 |
N309—C325—C327 | 117.9 (6) | C322—C323—H323 | 120.0 |
N310—C325—C327 | 115.3 (8) | C316—C317—C318 | 119.3 (7) |
N303—C307—C309 | 117.2 (4) | C316—C317—H317 | 120.4 |
N304—C307—N303 | 125.1 (4) | C318—C317—H317 | 120.4 |
N304—C307—C309 | 117.7 (4) | N311ii—Zn—N301 | 99.0 (4) |
C314—N306—Zn42 | 127.7 (6) | N311ii—Zn—I401 | 106.9 (5) |
C314—N306—Zn32 | 112.1 (6) | N311ii—Zn—I402 | 106.5 (4) |
C314—N306—Zn52 | 92.6 (8) | N301—Zn—I401 | 104.0 (4) |
C318—N306—Zn42 | 113.5 (6) | N301—Zn—I402 | 104.5 (4) |
C318—N306—C314 | 118.7 (6) | I401—Zn—I402 | 131.4 (5) |
C318—N306—Zn32 | 129.2 (6) | N305i—Zn43—N312 | 100.1 (3) |
C318—N306—Zn52 | 148.1 (8) | N305i—Zn43—I405 | 108.6 (3) |
C310—C309—C307 | 123.2 (4) | N305i—Zn43—I406 | 106.8 (3) |
C310—C309—C313 | 117.0 (5) | N312—Zn43—I405 | 108.2 (3) |
C313—C309—C307 | 119.9 (5) | N312—Zn43—I406 | 107.3 (3) |
N302—C308—C316 | 118.4 (4) | I406—Zn43—I405 | 123.4 (3) |
N304—C308—N302 | 124.3 (5) | N306—Zn32—N307 | 101.3 (4) |
N304—C308—C316 | 117.3 (4) | N306—Zn32—I304 | 99.5 (3) |
N302—C306—N303 | 125.1 (4) | N306—Zn32—I303 | 115.6 (3) |
N302—C306—C303 | 118.3 (4) | N307—Zn32—I304 | 101.9 (3) |
N303—C306—C303 | 116.4 (4) | N307—Zn32—I303 | 112.1 (3) |
C309—C310—H310 | 119.8 | I303—Zn32—I304 | 123.3 (2) |
C309—C310—C311 | 120.4 (4) | N311ii—Zn51—N301 | 101.0 (11) |
C311—C310—H310 | 119.8 | N311ii—Zn51—C329ii | 31.3 (5) |
C327—C331—H331 | 119.6 | N311ii—Zn51—I501 | 117.9 (10) |
C327—C331—C330 | 120.7 (7) | N311ii—Zn51—I502 | 93.0 (9) |
C330—C331—H331 | 119.6 | N301—Zn51—C329ii | 100.6 (10) |
C304—C303—C306 | 120.6 (5) | N301—Zn51—I501 | 121.3 (9) |
C302—C303—C306 | 121.0 (4) | N301—Zn51—I502 | 87.7 (8) |
C302—C303—C304 | 118.3 (5) | C329ii—Zn51—I501 | 93.5 (8) |
N305—C311—C310 | 121.8 (5) | C329ii—Zn51—I502 | 124.4 (10) |
N305—C311—H311 | 119.1 | I501—Zn51—I502 | 128.4 (11) |
C310—C311—H311 | 119.1 | N306—Zn52—I503 | 121.0 (12) |
N308—C324—N309 | 124.7 (8) | N306—Zn52—I504 | 89.9 (8) |
N308—C324—C321 | 118.7 (7) | N307—Zn52—N306 | 94.4 (11) |
N309—C324—C321 | 116.6 (6) | N307—Zn52—I503 | 129.9 (12) |
C334—C333—H333 | 120.0 | N307—Zn52—I504 | 94.7 (9) |
C334—C333—C332 | 120.0 (7) | I503—Zn52—I504 | 117.5 (12) |
C332—C333—H333 | 120.0 | | |
| | | |
Zn33iii—N305—C311—C310 | −171.3 (6) | C306—N303—C307—N304 | 4.1 (10) |
Zn33iii—N305—C312—C313 | 168.9 (8) | C306—N303—C307—C309 | −177.5 (6) |
Zn33—N312—C336—C335 | −168.7 (4) | C306—C303—C304—C305 | −178.9 (7) |
Zn33—N312—C332—C333 | 168.3 (5) | C306—C303—C302—C301 | −179.6 (8) |
Zn41iv—N311—C330—C331 | −173.8 (5) | C310—C309—C313—C312 | 2.0 (13) |
Zn41iv—N311—C329—C328 | 174.6 (8) | C331—C327—C325—N309 | 157.9 (6) |
Zn41—N301—C305—C304 | −172.7 (7) | C331—C327—C325—N310 | −24.5 (7) |
Zn41—N301—C301—C302 | 173.6 (8) | C331—C327—C328—C329 | 1.1 (11) |
Zn42—N306—C314—C315 | 176.4 (8) | C303—C304—C305—N301 | −1.6 (13) |
Zn42—N306—C318—C317 | −178.4 (10) | C303—C302—C301—N301 | −1.5 (16) |
Zn42—N307—C319—C320 | −170.5 (9) | C311—N305—C312—C313 | −6.3 (14) |
Zn42—N307—C323—C322 | 167.4 (7) | C324—N308—C326—N310 | 2.9 (7) |
N302—C308—C316—C315 | 3.6 (11) | C324—N308—C326—C334 | −176.7 (4) |
N302—C308—C316—C317 | 178.5 (8) | C324—N309—C325—N310 | 0.1 (7) |
N302—C306—C303—C304 | −0.5 (10) | C324—N309—C325—C327 | 177.3 (4) |
N302—C306—C303—C302 | 178.9 (7) | C324—C321—C322—C323 | 177.7 (8) |
N308—C324—C321—C322 | 11.9 (9) | C324—C321—C320—C319 | 179.9 (9) |
N308—C324—C321—C320 | −168.3 (7) | C333—C334—C335—C336 | −2.8 (7) |
N303—C307—C309—C310 | 2.0 (10) | C333—C334—C326—N308 | −0.5 (7) |
N303—C307—C309—C313 | −177.6 (7) | C333—C334—C326—N310 | 179.9 (5) |
N303—C306—C303—C304 | 175.5 (7) | C332—N312—C336—C335 | 3.2 (7) |
N303—C306—C303—C302 | −5.2 (10) | C321—C322—C323—N307 | 4.8 (14) |
N309—C324—C321—C322 | −166.5 (6) | C321—C320—C319—N307 | 0.2 (17) |
N309—C324—C321—C320 | 13.3 (9) | C316—C315—C314—N306 | −0.4 (17) |
N304—C307—C309—C310 | −179.5 (7) | C304—C303—C302—C301 | −0.2 (13) |
N304—C307—C309—C313 | 0.9 (10) | C330—N311—C329—C328 | 0.9 (15) |
N304—C308—C316—C315 | −176.8 (8) | C330—N311—C329—Zn51iv | 176.1 (11) |
N304—C308—C316—C317 | −1.8 (11) | C302—C303—C304—C305 | 1.7 (12) |
N311—C329—C328—C327 | −1.3 (15) | C305—N301—C301—C302 | 1.7 (15) |
C334—C335—C336—N312 | 0.3 (7) | C315—C316—C317—C318 | −2.5 (15) |
C334—C333—C332—N312 | 1.5 (10) | C313—C309—C310—C311 | −4.1 (11) |
C327—C331—C330—N311 | 0.0 (10) | C329—N311—C330—C331 | −0.1 (11) |
C335—C334—C326—N308 | −179.4 (4) | C301—N301—C305—C304 | −0.1 (14) |
C335—C334—C326—N310 | 1.0 (7) | C312—N305—C311—C310 | 4.0 (12) |
C335—C334—C333—C332 | 2.0 (9) | C322—C321—C320—C319 | −0.4 (13) |
C326—N308—C324—N309 | −0.7 (7) | C314—N306—C318—C317 | −2.5 (18) |
C326—N308—C324—C321 | −178.9 (5) | C328—C327—C325—N309 | −23.6 (8) |
C326—N310—C325—N309 | 1.6 (7) | C328—C327—C325—N310 | 153.9 (6) |
C326—N310—C325—C327 | −175.7 (4) | C328—C327—C331—C330 | −0.5 (10) |
C326—C334—C335—C336 | 176.0 (4) | C320—C321—C322—C323 | −2.1 (12) |
C326—C334—C333—C332 | −176.9 (5) | C319—N307—C323—C322 | −4.7 (13) |
C336—N312—C332—C333 | −4.0 (9) | C318—N306—C314—C315 | 1.1 (17) |
C325—N309—C324—N308 | −0.6 (7) | C323—N307—C319—C320 | 2.4 (16) |
C325—N309—C324—C321 | 177.6 (5) | C317—C316—C315—C314 | 1.2 (14) |
C325—N310—C326—N308 | −3.3 (7) | Zniv—N311—C330—C331 | −177.4 (5) |
C325—N310—C326—C334 | 176.3 (4) | Zniv—N311—C329—C328 | 178.2 (8) |
C325—C327—C331—C330 | 177.9 (5) | Zn—N301—C305—C304 | −173.7 (7) |
C325—C327—C328—C329 | −177.4 (7) | Zn—N301—C301—C302 | 175.2 (9) |
C307—N303—C306—N302 | −7.0 (9) | Zn43iii—N305—C311—C310 | −169.8 (6) |
C307—N303—C306—C303 | 177.4 (6) | Zn43iii—N305—C312—C313 | 167.6 (8) |
C307—N304—C308—N302 | −6.5 (10) | Zn43—N312—C336—C335 | −165.2 (4) |
C307—N304—C308—C316 | 173.9 (6) | Zn43—N312—C332—C333 | 164.6 (5) |
C307—C309—C310—C311 | 176.3 (7) | Zn32—N306—C314—C315 | 178.8 (9) |
C307—C309—C313—C312 | −178.4 (8) | Zn32—N306—C318—C317 | −179.8 (9) |
N306—C318—C317—C316 | 3.3 (18) | Zn32—N307—C319—C320 | 177.3 (8) |
C309—C310—C311—N305 | 1.2 (12) | Zn32—N307—C323—C322 | 179.6 (7) |
C309—C313—C312—N305 | 3.4 (16) | Zn51iv—N311—C330—C331 | 172.8 (14) |
C308—N302—C306—N303 | 3.2 (9) | Zn51iv—N311—C329—C328 | −175.2 (12) |
C308—N302—C306—C303 | 178.8 (6) | Zn51—N301—C305—C304 | 160.7 (10) |
C308—N304—C307—N303 | 2.2 (10) | Zn51—N301—C301—C302 | −162.3 (11) |
C308—N304—C307—C309 | −176.2 (6) | Zn52—N306—C314—C315 | 174.3 (12) |
C308—C316—C315—C314 | 176.2 (9) | Zn52—N306—C318—C317 | −169.7 (16) |
C308—C316—C317—C318 | −177.7 (9) | Zn52—N307—C319—C320 | 151.4 (13) |
C306—N302—C308—N304 | 3.9 (10) | Zn52—N307—C323—C322 | −165.8 (11) |
C306—N302—C308—C316 | −176.5 (6) | | |
Symmetry codes: (i) x, −y+1, z+1/2; (ii) x+1/2, y−1/2, z; (iii) x, −y+1, z−1/2; (iv) x−1/2, y+1/2, z. |
catena-[bis(mu-2,4,6-tri(pyridin-4-yl)-1,3,5-triazine)-hexaiodo-tri-zinc cyclohexane solvate (4_5_48c)
top Crystal data top C37.024H26.049I6N12Zn3·0.23(C6H12) | F(000) = 6010 |
Mr = 1615.89 | Dx = 1.423 Mg m−3 |
Monoclinic, C2/c | Cu Kα radiation, λ = 1.54184 Å |
a = 34.3373 (11) Å | Cell parameters from 8602 reflections |
b = 15.0894 (3) Å | θ = 2.6–73.9° |
c = 29.5872 (11) Å | µ = 20.61 mm−1 |
β = 100.291 (3)° | T = 100 K |
V = 15083.4 (8) Å3 | Block, colourless |
Z = 8 | 0.21 × 0.11 × 0.06 mm |
Data collection top Rigaku 007HF diffractometer equipped with Arc)Sec VHF Varimax confocal mirrors and a UG2 goniometer and HyPix Arc-100 detector | 13605 independent reflections |
Radiation source: Rotating anode, Rigaku 007 HF | 9808 reflections with I > 2σ(I) |
Arc)Sec VHF Varimax focusing mirrors monochromator | Rint = 0.035 |
Detector resolution: 10 pixels mm-1 | θmax = 68.3°, θmin = 2.6° |
profile data from ω–scans | h = −40→41 |
Absorption correction: analytical CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. | k = −18→9 |
Tmin = 0.149, Tmax = 0.410 | l = −35→34 |
44524 measured reflections | |
Refinement top Refinement on F2 | Primary atom site location: dual |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.075 | H-atom parameters constrained |
wR(F2) = 0.253 | w = 1/[σ2(Fo2) + (0.1664P)2 + 23.4188P] where P = (Fo2 + 2Fc2)/3 |
S = 1.05 | (Δ/σ)max = 0.001 |
13605 reflections | Δρmax = 1.49 e Å−3 |
733 parameters | Δρmin = −0.92 e Å−3 |
251 restraints | |
Special details top Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. |
Refinement. All non-hydrogen atoms for framework and guest molecules were resolved from the electron difference map (EDM). During initial structure refinement, the isotropic Uij values of the guest atoms were fixed at 0.08 and the linked occupancy allowed to refine freely. The molecular occupancy for each guest molecule was then fixed for all subsequent refinements. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
I303 | 0.61502 (9) | −0.23823 (17) | 0.05329 (11) | 0.0750 (5) | 0.5736 |
I304 | 0.52522 (8) | −0.1550 (2) | 0.13984 (7) | 0.0799 (6) | 0.5736 |
I302 | 0.8771 (2) | −0.2365 (4) | 0.4333 (4) | 0.219 (4) | 0.5378 |
I406 | 0.62497 (9) | 0.65580 (17) | 0.19165 (10) | 0.1066 (7) | 0.475 (3) |
Zn32 | 0.57973 (15) | −0.1258 (4) | 0.09438 (18) | 0.0594 (9) | 0.5736 |
I405 | 0.73014 (9) | 0.7318 (2) | 0.29477 (14) | 0.1205 (9) | 0.475 (3) |
I301 | 0.83866 (12) | −0.0421 (3) | 0.53720 (15) | 0.171 (2) | 0.5378 |
Zn31 | 0.8633 (3) | −0.0844 (6) | 0.4630 (3) | 0.122 (2) | 0.5378 |
Zn43 | 0.66971 (14) | 0.6373 (4) | 0.26889 (17) | 0.0843 (11) | 0.475 (3) |
N312 | 0.56042 (19) | 1.0242 (4) | 0.5492 (2) | 0.0713 (15) | |
N308 | 0.5661 (2) | 0.7773 (4) | 0.4400 (2) | 0.0802 (18) | |
N305 | 0.6200 (2) | −0.0507 (4) | 0.1408 (2) | 0.0812 (18) | |
N302 | 0.73231 (19) | 0.1894 (4) | 0.3166 (2) | 0.0779 (17) | |
N303 | 0.71890 (18) | 0.0528 (4) | 0.2772 (2) | 0.0788 (18) | |
N309 | 0.5333 (2) | 0.6436 (4) | 0.4181 (3) | 0.086 (2) | |
N304 | 0.68188 (19) | 0.1803 (4) | 0.2510 (3) | 0.0800 (18) | |
N310 | 0.5139 (2) | 0.7330 (4) | 0.4768 (2) | 0.0787 (18) | |
N311 | 0.4153 (3) | 0.4862 (6) | 0.4583 (4) | 0.115 (3) | |
C335 | 0.5239 (2) | 0.8914 (5) | 0.5289 (3) | 0.0722 (19) | |
H335 | 0.503379 | 0.852260 | 0.533690 | 0.087* | |
C326 | 0.5426 (2) | 0.7889 (5) | 0.4693 (3) | 0.073 (2) | |
C334 | 0.5470 (2) | 0.8719 (5) | 0.4968 (3) | 0.0729 (19) | |
C327 | 0.4780 (3) | 0.5992 (5) | 0.4536 (3) | 0.083 (2) | |
N301 | 0.8256 (3) | −0.0291 (5) | 0.4079 (4) | 0.127 (4) | |
C308 | 0.7048 (2) | 0.2247 (5) | 0.2843 (3) | 0.079 (2) | |
C336 | 0.5309 (2) | 0.9686 (5) | 0.5541 (3) | 0.0719 (18) | |
H336 | 0.514275 | 0.982856 | 0.575569 | 0.086* | |
N306 | 0.6863 (3) | 0.5026 (5) | 0.2788 (4) | 0.120 (3) | |
C325 | 0.5106 (3) | 0.6610 (5) | 0.4495 (3) | 0.081 (2) | |
C309 | 0.6673 (2) | 0.0431 (4) | 0.2102 (3) | 0.074 (2) | |
C307 | 0.6909 (2) | 0.0939 (5) | 0.2483 (3) | 0.077 (2) | |
C333 | 0.5761 (3) | 0.9330 (6) | 0.4897 (3) | 0.089 (2) | |
H333 | 0.592038 | 0.923753 | 0.467002 | 0.106* | |
C311 | 0.6495 (3) | −0.0905 (5) | 0.1690 (3) | 0.089 (3) | |
H311 | 0.654091 | −0.151882 | 0.165104 | 0.107* | |
C324 | 0.5613 (3) | 0.7031 (6) | 0.4151 (3) | 0.084 (2) | |
C316 | 0.6995 (3) | 0.3221 (5) | 0.2847 (3) | 0.084 (2) | |
C310 | 0.6734 (3) | −0.0450 (5) | 0.2034 (3) | 0.089 (3) | |
H310 | 0.694452 | −0.075019 | 0.222640 | 0.107* | |
C306 | 0.7382 (2) | 0.1023 (4) | 0.3115 (3) | 0.076 (2) | |
C331 | 0.4624 (3) | 0.5945 (6) | 0.4912 (4) | 0.093 (3) | |
H331 | 0.472660 | 0.630918 | 0.516773 | 0.112* | |
N307 | 0.6381 (4) | 0.6567 (6) | 0.3217 (4) | 0.117 (3) | |
C321 | 0.5875 (3) | 0.6870 (6) | 0.3825 (3) | 0.092 (3) | |
C303 | 0.7682 (3) | 0.0573 (5) | 0.3450 (3) | 0.092 (3) | |
C332 | 0.5804 (3) | 1.0080 (6) | 0.5178 (4) | 0.091 (2) | |
H332 | 0.599836 | 1.050317 | 0.513104 | 0.109* | |
C304 | 0.7923 (3) | 0.1030 (5) | 0.3801 (3) | 0.100 (3) | |
H304 | 0.789332 | 0.164967 | 0.383869 | 0.121* | |
C330 | 0.4312 (3) | 0.5368 (6) | 0.4941 (5) | 0.110 (4) | |
H330 | 0.420981 | 0.533348 | 0.521882 | 0.132* | |
C315 | 0.7195 (3) | 0.3765 (6) | 0.3162 (5) | 0.111 (4) | |
H315 | 0.738061 | 0.352538 | 0.340869 | 0.133* | |
C302 | 0.7742 (3) | −0.0330 (5) | 0.3426 (4) | 0.122 (5) | |
H302 | 0.757791 | −0.066840 | 0.319649 | 0.146* | |
C305 | 0.8208 (3) | 0.0557 (6) | 0.4093 (4) | 0.123 (5) | |
H305 | 0.838199 | 0.087927 | 0.432081 | 0.147* | |
C301 | 0.8034 (3) | −0.0743 (6) | 0.3728 (5) | 0.132 (5) | |
H301 | 0.808219 | −0.135645 | 0.369195 | 0.159* | |
C328 | 0.4617 (4) | 0.5500 (9) | 0.4147 (5) | 0.131 (4) | |
H328 | 0.470757 | 0.555693 | 0.386297 | 0.157* | |
C320 | 0.5799 (4) | 0.6223 (7) | 0.3486 (4) | 0.113 (3) | |
H320 | 0.556433 | 0.587931 | 0.345536 | 0.135* | |
C322 | 0.6210 (5) | 0.7373 (8) | 0.3846 (5) | 0.130 (5) | |
H322 | 0.626504 | 0.784572 | 0.405984 | 0.156* | |
C313 | 0.6396 (3) | 0.0840 (5) | 0.1777 (4) | 0.122 (4) | |
H313 | 0.636580 | 0.146593 | 0.177972 | 0.146* | |
C314 | 0.7134 (4) | 0.4679 (7) | 0.3135 (6) | 0.130 (5) | |
H314 | 0.728120 | 0.505907 | 0.335795 | 0.156* | |
C319 | 0.6058 (5) | 0.6085 (9) | 0.3202 (5) | 0.128 (4) | |
H319 | 0.600635 | 0.562150 | 0.298159 | 0.154* | |
C323 | 0.6467 (5) | 0.7173 (8) | 0.3546 (6) | 0.133 (5) | |
H323 | 0.671171 | 0.748022 | 0.357729 | 0.160* | |
C312 | 0.6169 (4) | 0.0353 (6) | 0.1457 (5) | 0.141 (6) | |
H312 | 0.597026 | 0.065211 | 0.124794 | 0.170* | |
C318 | 0.6647 (5) | 0.4496 (7) | 0.2496 (5) | 0.149 (6) | |
H318 | 0.643905 | 0.473506 | 0.227387 | 0.179* | |
C317 | 0.6715 (5) | 0.3596 (7) | 0.2507 (4) | 0.136 (5) | |
H317 | 0.656867 | 0.322752 | 0.227691 | 0.164* | |
I402 | 0.8836 (3) | −0.2408 (5) | 0.4163 (5) | 0.194 (4) | 0.4071 |
Zn41 | 0.8690 (4) | −0.0969 (8) | 0.4519 (4) | 0.158 (6) | 0.4071 |
I401 | 0.84548 (17) | −0.0817 (4) | 0.5277 (3) | 0.189 (3) | 0.4071 |
I306 | 0.6482 (3) | 0.6756 (3) | 0.20396 (17) | 0.248 (4) | 0.483 (3) |
Zn33 | 0.6854 (3) | 0.6407 (3) | 0.2850 (3) | 0.155 (4) | 0.483 (3) |
I305 | 0.74817 (19) | 0.7163 (2) | 0.3201 (3) | 0.224 (3) | 0.483 (3) |
I502 | 0.9029 (4) | −0.2311 (8) | 0.3937 (4) | 0.080* | 0.0551 |
I501 | 0.8488 (4) | −0.1266 (9) | 0.5116 (4) | 0.080* | 0.0551 |
Zn51 | 0.8749 (12) | −0.112 (3) | 0.4358 (12) | 0.080* | 0.0551 |
I505 | 0.7621 (5) | 0.6945 (13) | 0.3523 (5) | 0.080* | 0.0412 (16) |
I506 | 0.6774 (4) | 0.7053 (12) | 0.2245 (6) | 0.080* | 0.0412 (16) |
Zn53 | 0.7014 (12) | 0.644 (3) | 0.3065 (13) | 0.080* | 0.0412 (16) |
C329 | 0.4314 (4) | 0.4923 (9) | 0.4201 (6) | 0.135 (5) | |
H329 | 0.421252 | 0.454437 | 0.395127 | 0.162* | |
Zn42 | 0.5766 (2) | −0.1232 (7) | 0.1003 (3) | 0.106 (4) | 0.3704 |
I403 | 0.6160 (2) | −0.2344 (4) | 0.0627 (2) | 0.144 (3) | 0.3704 |
I404 | 0.52118 (18) | −0.1522 (5) | 0.1407 (2) | 0.156 (3) | 0.3704 |
I503 | 0.6289 (5) | −0.2199 (12) | 0.0580 (6) | 0.080* | 0.056 |
I504 | 0.5227 (7) | −0.1721 (13) | 0.1486 (9) | 0.080* | 0.056 |
Zn52 | 0.5769 (8) | −0.119 (5) | 0.0964 (16) | 0.080* | 0.056 |
C809 | 0.5625 (17) | 0.331 (3) | 0.2325 (13) | 0.118 (12) | 0.1707 |
H80A | 0.536990 | 0.349160 | 0.240944 | 0.141* | 0.1707 |
H80B | 0.584217 | 0.356893 | 0.255314 | 0.141* | 0.1707 |
C808 | 0.5659 (15) | 0.229 (3) | 0.2323 (15) | 0.116 (13) | 0.1707 |
H80C | 0.591339 | 0.211962 | 0.223494 | 0.139* | 0.1707 |
H80D | 0.565432 | 0.206046 | 0.263436 | 0.139* | 0.1707 |
C807 | 0.5313 (16) | 0.190 (3) | 0.1980 (16) | 0.121 (13) | 0.1707 |
H80E | 0.533398 | 0.124180 | 0.198302 | 0.146* | 0.1707 |
H80F | 0.505908 | 0.205968 | 0.207137 | 0.146* | 0.1707 |
C812 | 0.5321 (15) | 0.224 (2) | 0.1493 (14) | 0.107 (11) | 0.1707 |
H81A | 0.556292 | 0.202945 | 0.138917 | 0.128* | 0.1707 |
H81B | 0.508863 | 0.201132 | 0.127785 | 0.128* | 0.1707 |
C811 | 0.5313 (12) | 0.326 (2) | 0.1487 (14) | 0.098 (11) | 0.1707 |
H81C | 0.505564 | 0.346947 | 0.155287 | 0.117* | 0.1707 |
H81D | 0.533760 | 0.347298 | 0.117641 | 0.117* | 0.1707 |
C810 | 0.5650 (13) | 0.366 (2) | 0.1842 (15) | 0.103 (11) | 0.1707 |
H81E | 0.590864 | 0.349411 | 0.176301 | 0.124* | 0.1707 |
H81F | 0.562956 | 0.431364 | 0.183732 | 0.124* | 0.1707 |
C801 | 0.6331 (8) | −0.065 (2) | 0.3075 (11) | 0.095 (8) | 0.2298 |
H80G | 0.657301 | −0.056352 | 0.294245 | 0.115* | 0.2298 |
H80H | 0.638784 | −0.111361 | 0.331505 | 0.115* | 0.2298 |
C806 | 0.5999 (10) | −0.098 (3) | 0.2698 (12) | 0.109 (9) | 0.2298 |
H80I | 0.606252 | −0.158361 | 0.260664 | 0.131* | 0.2298 |
H80J | 0.598586 | −0.058923 | 0.242560 | 0.131* | 0.2298 |
C805 | 0.5593 (10) | −0.099 (3) | 0.2843 (16) | 0.127 (11) | 0.2298 |
H80K | 0.558787 | −0.145257 | 0.307769 | 0.153* | 0.2298 |
H80L | 0.538604 | −0.112491 | 0.257456 | 0.153* | 0.2298 |
C804 | 0.5510 (9) | −0.008 (2) | 0.3041 (16) | 0.125 (11) | 0.2298 |
H80M | 0.524497 | −0.007832 | 0.312842 | 0.149* | 0.2298 |
H80N | 0.551663 | 0.038960 | 0.280857 | 0.149* | 0.2298 |
C803 | 0.5832 (11) | 0.010 (3) | 0.3467 (14) | 0.143 (12) | 0.2298 |
H80P | 0.584845 | −0.040816 | 0.368367 | 0.171* | 0.2298 |
H80O | 0.576771 | 0.063882 | 0.362776 | 0.171* | 0.2298 |
C802 | 0.6229 (10) | 0.021 (3) | 0.3295 (17) | 0.133 (11) | 0.2298 |
H80Q | 0.620614 | 0.070058 | 0.306776 | 0.160* | 0.2298 |
H80R | 0.644149 | 0.036719 | 0.355601 | 0.160* | 0.2298 |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
I303 | 0.0873 (10) | 0.0442 (8) | 0.0906 (8) | 0.0021 (6) | 0.0084 (10) | −0.0028 (6) |
I304 | 0.0845 (10) | 0.0856 (15) | 0.0673 (10) | −0.0202 (9) | 0.0072 (9) | −0.0038 (9) |
I302 | 0.182 (5) | 0.0643 (16) | 0.327 (7) | −0.007 (2) | −0.183 (5) | 0.021 (2) |
I406 | 0.1534 (15) | 0.0568 (8) | 0.0998 (10) | 0.0096 (8) | −0.0038 (10) | 0.0081 (6) |
Zn32 | 0.068 (2) | 0.0397 (17) | 0.0638 (13) | 0.0000 (14) | −0.0050 (13) | 0.0015 (10) |
I405 | 0.1190 (14) | 0.0558 (9) | 0.188 (2) | −0.0189 (8) | 0.0298 (13) | −0.0377 (10) |
I301 | 0.1002 (13) | 0.231 (5) | 0.167 (2) | −0.021 (2) | −0.0196 (13) | 0.118 (3) |
Zn31 | 0.083 (2) | 0.086 (5) | 0.168 (4) | −0.030 (2) | −0.056 (3) | 0.050 (3) |
Zn43 | 0.1032 (18) | 0.0391 (13) | 0.104 (2) | 0.0029 (11) | 0.0006 (16) | −0.0072 (13) |
N312 | 0.075 (4) | 0.058 (3) | 0.073 (3) | −0.006 (3) | −0.007 (3) | −0.004 (3) |
N308 | 0.088 (4) | 0.058 (3) | 0.081 (4) | 0.003 (3) | −0.021 (4) | −0.005 (3) |
N305 | 0.079 (4) | 0.050 (3) | 0.098 (4) | 0.005 (3) | −0.029 (3) | 0.005 (3) |
N302 | 0.073 (3) | 0.044 (3) | 0.104 (4) | −0.010 (3) | −0.018 (3) | 0.003 (3) |
N303 | 0.067 (3) | 0.041 (3) | 0.111 (5) | −0.004 (2) | −0.032 (3) | 0.006 (3) |
N309 | 0.094 (5) | 0.058 (4) | 0.087 (4) | 0.008 (3) | −0.033 (4) | −0.007 (3) |
N304 | 0.077 (4) | 0.038 (3) | 0.110 (5) | −0.001 (3) | −0.024 (3) | 0.010 (3) |
N310 | 0.081 (4) | 0.056 (3) | 0.083 (4) | −0.002 (3) | −0.029 (3) | −0.002 (3) |
N311 | 0.089 (5) | 0.071 (5) | 0.158 (8) | −0.013 (4) | −0.055 (6) | 0.015 (5) |
C335 | 0.069 (4) | 0.057 (4) | 0.079 (4) | −0.007 (3) | −0.020 (4) | 0.003 (3) |
C326 | 0.079 (5) | 0.054 (4) | 0.074 (4) | −0.004 (3) | −0.021 (4) | 0.000 (3) |
C334 | 0.070 (4) | 0.058 (4) | 0.078 (4) | 0.001 (3) | −0.018 (4) | 0.001 (3) |
C327 | 0.077 (5) | 0.050 (4) | 0.104 (6) | 0.001 (3) | −0.036 (5) | 0.002 (4) |
N301 | 0.101 (5) | 0.063 (4) | 0.180 (9) | −0.029 (4) | −0.074 (6) | 0.036 (5) |
C308 | 0.078 (4) | 0.040 (3) | 0.107 (5) | −0.005 (3) | −0.013 (4) | 0.003 (3) |
C336 | 0.069 (4) | 0.063 (4) | 0.076 (4) | 0.000 (3) | −0.010 (3) | 0.000 (3) |
N306 | 0.140 (8) | 0.048 (4) | 0.167 (9) | 0.009 (4) | 0.016 (7) | 0.005 (5) |
C325 | 0.088 (5) | 0.052 (4) | 0.085 (5) | −0.001 (4) | −0.037 (4) | −0.001 (3) |
C309 | 0.068 (4) | 0.041 (3) | 0.099 (5) | −0.003 (3) | −0.024 (4) | 0.001 (3) |
C307 | 0.067 (4) | 0.043 (3) | 0.108 (5) | −0.008 (3) | −0.021 (4) | 0.005 (3) |
C333 | 0.095 (6) | 0.069 (5) | 0.099 (6) | −0.029 (4) | 0.012 (5) | −0.011 (4) |
C311 | 0.094 (5) | 0.050 (4) | 0.104 (6) | 0.006 (4) | −0.032 (5) | −0.004 (4) |
C324 | 0.089 (5) | 0.062 (4) | 0.086 (5) | 0.003 (4) | −0.025 (4) | −0.002 (4) |
C316 | 0.095 (5) | 0.042 (4) | 0.111 (6) | −0.001 (4) | 0.008 (5) | 0.005 (4) |
C310 | 0.085 (5) | 0.053 (4) | 0.110 (6) | 0.008 (4) | −0.036 (4) | 0.001 (4) |
C306 | 0.070 (4) | 0.039 (3) | 0.105 (5) | −0.006 (3) | −0.016 (4) | 0.004 (3) |
C331 | 0.084 (5) | 0.062 (5) | 0.118 (7) | −0.017 (4) | −0.026 (5) | 0.006 (5) |
N307 | 0.167 (10) | 0.060 (4) | 0.128 (7) | 0.023 (5) | 0.040 (7) | −0.004 (4) |
C321 | 0.115 (7) | 0.067 (5) | 0.088 (5) | 0.014 (5) | 0.001 (5) | 0.005 (4) |
C303 | 0.079 (5) | 0.052 (4) | 0.121 (6) | −0.013 (3) | −0.043 (5) | 0.011 (4) |
C332 | 0.089 (5) | 0.067 (5) | 0.115 (7) | −0.023 (4) | 0.012 (5) | −0.017 (5) |
C304 | 0.110 (6) | 0.048 (4) | 0.118 (6) | −0.019 (4) | −0.047 (5) | 0.016 (4) |
C330 | 0.092 (6) | 0.063 (5) | 0.150 (9) | −0.012 (4) | −0.043 (6) | 0.013 (5) |
C315 | 0.104 (7) | 0.049 (4) | 0.164 (10) | −0.007 (4) | −0.018 (7) | −0.005 (5) |
C302 | 0.102 (6) | 0.041 (4) | 0.185 (10) | −0.006 (4) | −0.077 (7) | 0.000 (5) |
C305 | 0.115 (7) | 0.063 (5) | 0.154 (9) | −0.035 (5) | −0.074 (7) | 0.026 (5) |
C301 | 0.109 (7) | 0.053 (4) | 0.194 (11) | −0.009 (5) | −0.080 (8) | 0.020 (6) |
C328 | 0.124 (8) | 0.113 (9) | 0.135 (9) | −0.039 (7) | −0.032 (7) | −0.029 (7) |
C320 | 0.140 (9) | 0.083 (7) | 0.108 (7) | 0.005 (6) | 0.004 (7) | −0.024 (6) |
C322 | 0.160 (12) | 0.084 (7) | 0.154 (11) | −0.041 (7) | 0.048 (10) | −0.033 (7) |
C313 | 0.126 (7) | 0.038 (4) | 0.164 (9) | 0.010 (4) | −0.074 (7) | −0.005 (5) |
C314 | 0.123 (9) | 0.061 (5) | 0.202 (14) | −0.024 (6) | 0.018 (9) | −0.036 (7) |
C319 | 0.170 (12) | 0.088 (7) | 0.131 (10) | −0.009 (8) | 0.037 (9) | −0.023 (7) |
C323 | 0.168 (13) | 0.076 (7) | 0.168 (12) | −0.018 (7) | 0.064 (11) | −0.009 (7) |
C312 | 0.150 (9) | 0.049 (4) | 0.175 (10) | 0.004 (5) | −0.107 (9) | 0.005 (5) |
C318 | 0.219 (16) | 0.054 (5) | 0.150 (10) | 0.032 (7) | −0.035 (10) | −0.014 (6) |
C317 | 0.200 (13) | 0.053 (5) | 0.129 (9) | 0.024 (6) | −0.045 (9) | 0.001 (5) |
I402 | 0.136 (2) | 0.0457 (15) | 0.343 (10) | −0.0007 (14) | −0.111 (4) | 0.023 (3) |
Zn41 | 0.124 (7) | 0.057 (3) | 0.235 (12) | −0.023 (4) | −0.122 (7) | 0.041 (5) |
I401 | 0.129 (3) | 0.160 (4) | 0.235 (5) | −0.045 (3) | −0.085 (3) | 0.102 (3) |
I306 | 0.496 (10) | 0.109 (3) | 0.177 (4) | 0.157 (4) | 0.164 (5) | 0.077 (2) |
Zn33 | 0.289 (11) | 0.0385 (17) | 0.165 (6) | 0.020 (5) | 0.113 (7) | 0.004 (4) |
I305 | 0.275 (6) | 0.0723 (19) | 0.382 (9) | −0.070 (3) | 0.219 (6) | −0.088 (3) |
C329 | 0.123 (9) | 0.106 (9) | 0.154 (11) | −0.045 (7) | −0.037 (8) | −0.037 (8) |
Zn42 | 0.100 (6) | 0.059 (4) | 0.129 (6) | −0.015 (4) | −0.064 (4) | 0.009 (4) |
I403 | 0.150 (4) | 0.0526 (17) | 0.190 (5) | 0.0186 (18) | −0.077 (3) | −0.021 (2) |
I404 | 0.155 (4) | 0.142 (5) | 0.144 (4) | −0.079 (3) | −0.048 (3) | 0.014 (3) |
C809 | 0.11 (3) | 0.10 (2) | 0.15 (3) | 0.00 (2) | 0.02 (2) | 0.03 (2) |
C808 | 0.10 (3) | 0.09 (2) | 0.15 (3) | 0.00 (2) | 0.03 (2) | 0.04 (2) |
C807 | 0.11 (3) | 0.09 (2) | 0.16 (3) | 0.00 (2) | 0.02 (2) | 0.04 (2) |
C812 | 0.09 (2) | 0.08 (2) | 0.15 (3) | 0.013 (17) | 0.02 (2) | 0.031 (19) |
C811 | 0.07 (2) | 0.08 (2) | 0.14 (3) | 0.011 (16) | 0.029 (19) | 0.041 (19) |
C810 | 0.09 (2) | 0.07 (2) | 0.14 (3) | 0.026 (17) | 0.015 (19) | 0.029 (18) |
C801 | 0.13 (2) | 0.074 (16) | 0.099 (18) | −0.012 (15) | 0.054 (15) | 0.031 (14) |
C806 | 0.14 (2) | 0.084 (19) | 0.11 (2) | −0.012 (17) | 0.053 (16) | −0.001 (16) |
C805 | 0.13 (2) | 0.11 (2) | 0.15 (3) | −0.028 (19) | 0.053 (19) | −0.01 (2) |
C804 | 0.11 (2) | 0.10 (2) | 0.18 (3) | −0.019 (18) | 0.076 (18) | 0.01 (2) |
C803 | 0.14 (2) | 0.13 (3) | 0.18 (3) | −0.04 (2) | 0.085 (19) | −0.04 (2) |
C802 | 0.13 (2) | 0.12 (2) | 0.17 (3) | −0.043 (18) | 0.067 (19) | −0.041 (19) |
Geometric parameters (Å, º) top I303—Zn32 | 2.520 (5) | C303—C302 | 1.381 (12) |
I304—Zn32 | 2.531 (5) | C332—H332 | 0.9500 |
I302—Zn31 | 2.532 (9) | C304—H304 | 0.9500 |
I406—Zn43 | 2.531 (5) | C304—C305 | 1.383 (12) |
Zn32—N312i | 2.064 (9) | C330—H330 | 0.9500 |
Zn32—N305 | 2.099 (8) | C315—H315 | 0.9500 |
I405—Zn43 | 2.522 (5) | C315—C314 | 1.396 (15) |
I301—Zn31 | 2.570 (9) | C302—H302 | 0.9500 |
Zn31—N311ii | 2.107 (14) | C302—C301 | 1.370 (12) |
Zn31—N301 | 2.069 (10) | C305—H305 | 0.9500 |
Zn43—N306 | 2.117 (10) | C301—H301 | 0.9500 |
Zn43—N307 | 2.077 (12) | C328—H328 | 0.9500 |
N312—C336 | 1.345 (10) | C328—C329 | 1.39 (2) |
N312—C332 | 1.274 (12) | C320—H320 | 0.9500 |
N312—Zn42iii | 2.128 (13) | C320—C319 | 1.344 (18) |
N312—Zn52iii | 2.01 (8) | C322—H322 | 0.9500 |
N308—C326 | 1.299 (11) | C322—C323 | 1.392 (19) |
N308—C324 | 1.334 (11) | C313—H313 | 0.9500 |
N305—C311 | 1.335 (9) | C313—C312 | 1.334 (12) |
N305—C312 | 1.311 (11) | C314—H314 | 0.9500 |
N305—Zn42 | 2.053 (10) | C319—H319 | 0.9500 |
N305—Zn52 | 2.070 (18) | C323—H323 | 0.9500 |
N302—C308 | 1.329 (10) | C312—H312 | 0.9500 |
N302—C306 | 1.343 (9) | C318—H318 | 0.9500 |
N303—C307 | 1.321 (9) | C318—C317 | 1.379 (14) |
N303—C306 | 1.336 (10) | C317—H317 | 0.9500 |
N309—C325 | 1.342 (13) | I402—Zn41 | 2.503 (11) |
N309—C324 | 1.332 (12) | Zn41—I401 | 2.524 (13) |
N304—C308 | 1.326 (10) | I306—Zn33 | 2.561 (9) |
N304—C307 | 1.346 (9) | Zn33—I305 | 2.496 (9) |
N310—C326 | 1.344 (11) | I502—Zn51 | 2.48 (4) |
N310—C325 | 1.345 (10) | I501—Zn51 | 2.57 (3) |
N311—C330 | 1.341 (15) | I505—Zn53 | 2.40 (4) |
N311—Zn41iv | 2.008 (17) | I506—Zn53 | 2.59 (4) |
N311—Zn51iv | 2.06 (4) | C329—H329 | 0.9500 |
N311—C329 | 1.344 (19) | Zn42—I403 | 2.535 (10) |
C335—H335 | 0.9500 | Zn42—I404 | 2.460 (10) |
C335—C334 | 1.372 (12) | I503—Zn52 | 2.74 (4) |
C335—C336 | 1.381 (11) | I504—Zn52 | 2.74 (4) |
C326—C334 | 1.487 (11) | C809—H80A | 0.9900 |
C334—C333 | 1.404 (12) | C809—H80B | 0.9900 |
C327—C325 | 1.478 (13) | C809—C808 | 1.544 (13) |
C327—C331 | 1.320 (14) | C809—C810 | 1.537 (13) |
C327—C328 | 1.402 (14) | C808—H80C | 0.9900 |
N301—C305 | 1.292 (13) | C808—H80D | 0.9900 |
N301—C301 | 1.355 (13) | C808—C807 | 1.540 (13) |
N301—Zn41 | 2.067 (12) | C807—H80E | 0.9900 |
N301—Zn51 | 2.15 (4) | C807—H80F | 0.9900 |
C308—C316 | 1.482 (10) | C807—C812 | 1.537 (13) |
C336—H336 | 0.9500 | C812—H81A | 0.9900 |
N306—C314 | 1.358 (18) | C812—H81B | 0.9900 |
N306—C318 | 1.308 (16) | C812—C811 | 1.537 (13) |
N306—Zn33 | 2.093 (9) | C811—H81C | 0.9900 |
N306—Zn53 | 2.31 (5) | C811—H81D | 0.9900 |
C309—C307 | 1.479 (10) | C811—C810 | 1.540 (13) |
C309—C310 | 1.367 (11) | C810—H81E | 0.9900 |
C309—C313 | 1.373 (11) | C810—H81F | 0.9900 |
C333—H333 | 0.9500 | C801—H80G | 0.9900 |
C333—C332 | 1.397 (12) | C801—H80H | 0.9900 |
C311—H311 | 0.9500 | C801—C806 | 1.525 (13) |
C311—C310 | 1.373 (11) | C801—C802 | 1.528 (13) |
C324—C321 | 1.453 (14) | C806—H80I | 0.9900 |
C316—C315 | 1.337 (14) | C806—H80J | 0.9900 |
C316—C317 | 1.380 (14) | C806—C805 | 1.528 (13) |
C310—H310 | 0.9500 | C805—H80K | 0.9900 |
C306—C303 | 1.464 (10) | C805—H80L | 0.9900 |
C331—H331 | 0.9500 | C805—C804 | 1.536 (13) |
C331—C330 | 1.396 (14) | C804—H80M | 0.9900 |
N307—C319 | 1.320 (17) | C804—H80N | 0.9900 |
N307—C323 | 1.330 (17) | C804—C803 | 1.543 (13) |
N307—Zn33 | 2.123 (12) | C803—H80P | 0.9900 |
N307—Zn53 | 2.31 (4) | C803—H80O | 0.9900 |
C321—C320 | 1.389 (14) | C803—C802 | 1.550 (13) |
C321—C322 | 1.369 (16) | C802—H80Q | 0.9900 |
C303—C304 | 1.390 (11) | C802—H80R | 0.9900 |
| | | |
I303—Zn32—I304 | 127.2 (2) | C327—C328—H328 | 122.1 |
N312i—Zn32—I303 | 108.3 (3) | C329—C328—C327 | 115.8 (14) |
N312i—Zn32—I304 | 106.9 (3) | C329—C328—H328 | 122.1 |
N312i—Zn32—N305 | 96.9 (3) | C321—C320—H320 | 120.0 |
N305—Zn32—I303 | 111.3 (3) | C319—C320—C321 | 120.1 (13) |
N305—Zn32—I304 | 102.1 (3) | C319—C320—H320 | 120.0 |
I302—Zn31—I301 | 129.2 (5) | C321—C322—H322 | 120.9 |
N311ii—Zn31—I302 | 102.8 (5) | C321—C322—C323 | 118.2 (11) |
N311ii—Zn31—I301 | 110.1 (6) | C323—C322—H322 | 120.9 |
N301—Zn31—I302 | 102.8 (5) | C309—C313—H313 | 120.2 |
N301—Zn31—I301 | 108.5 (5) | C312—C313—C309 | 119.5 (7) |
N301—Zn31—N311ii | 99.4 (5) | C312—C313—H313 | 120.2 |
I405—Zn43—I406 | 123.1 (3) | N306—C314—C315 | 120.0 (11) |
N306—Zn43—I406 | 109.7 (4) | N306—C314—H314 | 120.0 |
N306—Zn43—I405 | 108.3 (4) | C315—C314—H314 | 120.0 |
N307—Zn43—I406 | 110.4 (4) | N307—C319—C320 | 122.5 (12) |
N307—Zn43—I405 | 101.8 (4) | N307—C319—H319 | 118.8 |
N307—Zn43—N306 | 101.3 (5) | C320—C319—H319 | 118.8 |
Zn32iii—N312—Zn42iii | 5.9 (3) | N307—C323—C322 | 122.2 (13) |
C336—N312—Zn32iii | 123.6 (6) | N307—C323—H323 | 118.9 |
C336—N312—Zn42iii | 117.8 (6) | C322—C323—H323 | 118.9 |
C336—N312—Zn52iii | 119.5 (9) | N305—C312—C313 | 125.1 (8) |
C332—N312—Zn32iii | 117.5 (6) | N305—C312—H312 | 117.4 |
C332—N312—C336 | 118.4 (7) | C313—C312—H312 | 117.4 |
C332—N312—Zn42iii | 123.2 (6) | N306—C318—H318 | 119.6 |
C332—N312—Zn52iii | 121.5 (9) | N306—C318—C317 | 120.8 (12) |
C326—N308—C324 | 116.8 (8) | C317—C318—H318 | 119.6 |
C311—N305—Zn32 | 120.2 (5) | C316—C317—H317 | 119.5 |
C311—N305—Zn42 | 121.0 (6) | C318—C317—C316 | 120.9 (11) |
C311—N305—Zn52 | 123 (2) | C318—C317—H317 | 119.5 |
C312—N305—Zn32 | 123.4 (5) | N311ii—Zn41—N301 | 102.8 (6) |
C312—N305—C311 | 116.3 (7) | N311ii—Zn41—I402 | 111.5 (7) |
C312—N305—Zn42 | 121.8 (6) | N311ii—Zn41—I401 | 103.6 (7) |
C312—N305—Zn52 | 120 (2) | N301—Zn41—I402 | 109.8 (6) |
C308—N302—C306 | 114.4 (6) | N301—Zn41—I401 | 101.9 (6) |
C307—N303—C306 | 115.7 (6) | I402—Zn41—I401 | 124.9 (7) |
C324—N309—C325 | 115.5 (7) | N306—Zn33—N307 | 100.5 (5) |
C308—N304—C307 | 114.9 (6) | N306—Zn33—I306 | 97.8 (4) |
C326—N310—C325 | 113.3 (8) | N306—Zn33—I305 | 117.7 (5) |
C330—N311—Zn31iv | 117.6 (11) | N307—Zn33—I306 | 99.0 (4) |
C330—N311—Zn41iv | 129.2 (12) | N307—Zn33—I305 | 114.7 (4) |
C330—N311—Zn51iv | 145.1 (14) | I305—Zn33—I306 | 123.1 (3) |
C330—N311—C329 | 117.2 (10) | N311ii—Zn51—N301 | 98.4 (17) |
C329—N311—Zn31iv | 124.8 (8) | N311ii—Zn51—I502 | 112.6 (16) |
C329—N311—Zn41iv | 113.7 (9) | N311ii—Zn51—I501 | 95.8 (14) |
C329—N311—Zn51iv | 97.6 (11) | N301—Zn51—I502 | 125.3 (17) |
C334—C335—H335 | 120.3 | N301—Zn51—I501 | 90.7 (13) |
C334—C335—C336 | 119.4 (7) | I502—Zn51—I501 | 127.1 (17) |
C336—C335—H335 | 120.3 | N306—Zn53—I505 | 128 (2) |
N308—C326—N310 | 125.9 (7) | N306—Zn53—I506 | 89.1 (13) |
N308—C326—C334 | 117.7 (7) | N307—Zn53—N306 | 89.2 (15) |
N310—C326—C334 | 116.3 (8) | N307—Zn53—I505 | 128.2 (19) |
C335—C334—C326 | 123.1 (7) | N307—Zn53—I506 | 89.9 (14) |
C335—C334—C333 | 118.5 (7) | I505—Zn53—I506 | 120.9 (18) |
C333—C334—C326 | 118.4 (8) | N311—C329—C328 | 124.7 (11) |
C331—C327—C325 | 122.0 (8) | N311—C329—H329 | 117.7 |
C331—C327—C328 | 120.1 (10) | C328—C329—H329 | 117.7 |
C328—C327—C325 | 117.7 (11) | N312i—Zn42—I403 | 104.1 (4) |
C305—N301—Zn31 | 116.0 (7) | N312i—Zn42—I404 | 110.1 (5) |
C305—N301—C301 | 117.8 (8) | N305—Zn42—N312i | 96.4 (5) |
C305—N301—Zn41 | 123.4 (7) | N305—Zn42—I403 | 102.8 (4) |
C305—N301—Zn51 | 131.2 (12) | N305—Zn42—I404 | 110.8 (5) |
C301—N301—Zn31 | 126.0 (7) | I404—Zn42—I403 | 128.0 (5) |
C301—N301—Zn41 | 118.5 (8) | N312i—Zn52—N305 | 100 (3) |
C301—N301—Zn51 | 107.4 (12) | N312i—Zn52—I503 | 103.3 (15) |
N302—C308—C316 | 117.7 (7) | N312i—Zn52—I504 | 117.8 (19) |
N304—C308—N302 | 125.6 (6) | N305—Zn52—I503 | 95.4 (12) |
N304—C308—C316 | 116.6 (7) | N305—Zn52—I504 | 105.5 (14) |
N312—C336—C335 | 121.9 (8) | I504—Zn52—I503 | 129 (3) |
N312—C336—H336 | 119.1 | H80A—C809—H80B | 108.4 |
C335—C336—H336 | 119.1 | C808—C809—H80A | 110.0 |
C314—N306—Zn43 | 127.3 (8) | C808—C809—H80B | 110.0 |
C314—N306—Zn33 | 109.7 (8) | C810—C809—H80A | 110.0 |
C314—N306—Zn53 | 90.5 (12) | C810—C809—H80B | 110.0 |
C318—N306—Zn43 | 112.8 (8) | C810—C809—C808 | 108 (2) |
C318—N306—C314 | 119.6 (9) | C809—C808—H80C | 109.7 |
C318—N306—Zn33 | 130.5 (9) | C809—C808—H80D | 109.7 |
C318—N306—Zn53 | 149.8 (13) | H80C—C808—H80D | 108.2 |
N309—C325—N310 | 125.2 (8) | C807—C808—C809 | 109.9 (19) |
N309—C325—C327 | 118.3 (7) | C807—C808—H80C | 109.7 |
N310—C325—C327 | 116.5 (10) | C807—C808—H80D | 109.7 |
C310—C309—C307 | 122.5 (6) | C808—C807—H80E | 109.6 |
C310—C309—C313 | 116.1 (7) | C808—C807—H80F | 109.6 |
C313—C309—C307 | 121.2 (6) | H80E—C807—H80F | 108.1 |
N303—C307—N304 | 124.3 (7) | C812—C807—C808 | 110.2 (19) |
N303—C307—C309 | 119.1 (6) | C812—C807—H80E | 109.6 |
N304—C307—C309 | 116.6 (6) | C812—C807—H80F | 109.6 |
C334—C333—H333 | 121.7 | C807—C812—H81A | 109.6 |
C332—C333—C334 | 116.6 (9) | C807—C812—H81B | 109.6 |
C332—C333—H333 | 121.7 | H81A—C812—H81B | 108.1 |
N305—C311—H311 | 119.2 | C811—C812—C807 | 110.3 (18) |
N305—C311—C310 | 121.7 (7) | C811—C812—H81A | 109.6 |
C310—C311—H311 | 119.2 | C811—C812—H81B | 109.6 |
N308—C324—C321 | 118.5 (9) | C812—C811—H81C | 109.2 |
N309—C324—N308 | 123.3 (10) | C812—C811—H81D | 109.2 |
N309—C324—C321 | 118.2 (8) | C812—C811—C810 | 111.9 (18) |
C315—C316—C308 | 124.4 (8) | H81C—C811—H81D | 107.9 |
C315—C316—C317 | 117.5 (8) | C810—C811—H81C | 109.2 |
C317—C316—C308 | 118.1 (8) | C810—C811—H81D | 109.2 |
C309—C310—C311 | 120.5 (7) | C809—C810—C811 | 110.0 (18) |
C309—C310—H310 | 119.7 | C809—C810—H81E | 109.7 |
C311—C310—H310 | 119.7 | C809—C810—H81F | 109.7 |
N302—C306—C303 | 118.6 (7) | C811—C810—H81E | 109.7 |
N303—C306—N302 | 124.7 (6) | C811—C810—H81F | 109.7 |
N303—C306—C303 | 116.7 (6) | H81E—C810—H81F | 108.2 |
C327—C331—H331 | 119.4 | H80G—C801—H80H | 107.8 |
C327—C331—C330 | 121.1 (10) | C806—C801—H80G | 109.0 |
C330—C331—H331 | 119.4 | C806—C801—H80H | 109.0 |
C319—N307—Zn43 | 116.5 (9) | C806—C801—C802 | 112.9 (19) |
C319—N307—C323 | 118.6 (12) | C802—C801—H80G | 109.0 |
C319—N307—Zn33 | 129.4 (9) | C802—C801—H80H | 109.0 |
C319—N307—Zn53 | 139.7 (14) | C801—C806—H80I | 108.9 |
C323—N307—Zn43 | 124.8 (10) | C801—C806—H80J | 108.9 |
C323—N307—Zn33 | 111.2 (10) | C801—C806—C805 | 113.3 (17) |
C323—N307—Zn53 | 96.1 (14) | H80I—C806—H80J | 107.7 |
C320—C321—C324 | 122.6 (11) | C805—C806—H80I | 108.9 |
C322—C321—C324 | 119.4 (9) | C805—C806—H80J | 108.9 |
C322—C321—C320 | 118.0 (11) | C806—C805—H80K | 109.7 |
C304—C303—C306 | 122.0 (7) | C806—C805—H80L | 109.7 |
C302—C303—C306 | 121.0 (7) | C806—C805—C804 | 109.8 (17) |
C302—C303—C304 | 117.0 (7) | H80K—C805—H80L | 108.2 |
N312—C332—C333 | 125.1 (8) | C804—C805—H80K | 109.7 |
N312—C332—H332 | 117.5 | C804—C805—H80L | 109.7 |
C333—C332—H332 | 117.5 | C805—C804—H80M | 110.1 |
C303—C304—H304 | 120.9 | C805—C804—H80N | 110.1 |
C305—C304—C303 | 118.2 (8) | C805—C804—C803 | 108.1 (18) |
C305—C304—H304 | 120.9 | H80M—C804—H80N | 108.4 |
N311—C330—C331 | 120.9 (13) | C803—C804—H80M | 110.1 |
N311—C330—H330 | 119.5 | C803—C804—H80N | 110.1 |
C331—C330—H330 | 119.5 | C804—C803—H80P | 110.3 |
C316—C315—H315 | 119.6 | C804—C803—H80O | 110.3 |
C316—C315—C314 | 120.8 (11) | C804—C803—C802 | 107.1 (18) |
C314—C315—H315 | 119.6 | H80P—C803—H80O | 108.5 |
C303—C302—H302 | 119.6 | C802—C803—H80P | 110.3 |
C301—C302—C303 | 120.9 (8) | C802—C803—H80O | 110.3 |
C301—C302—H302 | 119.6 | C801—C802—C803 | 108.9 (17) |
N301—C305—C304 | 124.7 (8) | C801—C802—H80Q | 109.9 |
N301—C305—H305 | 117.6 | C801—C802—H80R | 109.9 |
C304—C305—H305 | 117.6 | C803—C802—H80Q | 109.9 |
N301—C301—C302 | 121.1 (9) | C803—C802—H80R | 109.9 |
N301—C301—H301 | 119.4 | H80Q—C802—H80R | 108.3 |
C302—C301—H301 | 119.4 | | |
| | | |
Zn32iii—N312—C336—C335 | −166.8 (5) | C310—C309—C313—C312 | 9 (2) |
Zn32iii—N312—C332—C333 | 167.9 (8) | C306—N302—C308—N304 | 5.3 (14) |
Zn32—N305—C311—C310 | −172.1 (8) | C306—N302—C308—C316 | −173.7 (8) |
Zn32—N305—C312—C313 | 173.3 (13) | C306—N303—C307—N304 | 1.5 (14) |
Zn31iv—N311—C330—C331 | −171.4 (7) | C306—N303—C307—C309 | −178.1 (8) |
Zn31iv—N311—C329—C328 | 168.9 (11) | C306—C303—C304—C305 | −177.8 (11) |
Zn31—N301—C305—C304 | −168.9 (11) | C306—C303—C302—C301 | 177.2 (13) |
Zn31—N301—C301—C302 | 168.0 (12) | C331—C327—C325—N309 | 158.7 (8) |
Zn43—N306—C314—C315 | 176.8 (10) | C331—C327—C325—N310 | −24.1 (11) |
Zn43—N306—C318—C317 | 179.3 (14) | C331—C327—C328—C329 | −5.4 (17) |
Zn43—N307—C319—C320 | −171.2 (11) | C321—C320—C319—N307 | −3 (2) |
Zn43—N307—C323—C322 | 169.2 (11) | C321—C322—C323—N307 | 6 (2) |
N308—C326—C334—C335 | −179.9 (6) | C303—C304—C305—N301 | −4 (2) |
N308—C326—C334—C333 | 0.0 (10) | C303—C302—C301—N301 | 4 (2) |
N308—C324—C321—C320 | −166.2 (9) | C332—N312—C336—C335 | 5.5 (11) |
N308—C324—C321—C322 | 13.3 (14) | C304—C303—C302—C301 | −2 (2) |
N305—C311—C310—C309 | 0.8 (17) | C330—N311—C329—C328 | −3 (2) |
N302—C308—C316—C315 | −2.5 (16) | C315—C316—C317—C318 | 0 (2) |
N302—C308—C316—C317 | 178.7 (11) | C302—C303—C304—C305 | 1.1 (18) |
N302—C306—C303—C304 | −4.2 (15) | C305—N301—C301—C302 | −6 (2) |
N302—C306—C303—C302 | 176.9 (11) | C301—N301—C305—C304 | 6 (2) |
N303—C306—C303—C304 | 174.9 (10) | C328—C327—C325—N309 | −26.3 (12) |
N303—C306—C303—C302 | −4.0 (16) | C328—C327—C325—N310 | 150.9 (9) |
N309—C324—C321—C320 | 12.8 (13) | C328—C327—C331—C330 | 4.0 (14) |
N309—C324—C321—C322 | −167.6 (10) | C320—C321—C322—C323 | −4 (2) |
N304—C308—C316—C315 | 178.5 (11) | C322—C321—C320—C319 | 2.4 (18) |
N304—C308—C316—C317 | −0.4 (15) | C313—C309—C307—N303 | −175.9 (11) |
N310—C326—C334—C335 | 1.1 (10) | C313—C309—C307—N304 | 4.5 (15) |
N310—C326—C334—C333 | −179.0 (7) | C313—C309—C310—C311 | −7.7 (16) |
C335—C334—C333—C332 | 2.8 (12) | C314—N306—C318—C317 | −7 (3) |
C326—N308—C324—N309 | 2.1 (11) | C319—N307—C323—C322 | −6 (2) |
C326—N308—C324—C321 | −178.9 (7) | C323—N307—C319—C320 | 5 (2) |
C326—N310—C325—N309 | 0.7 (10) | C312—N305—C311—C310 | 4.8 (17) |
C326—N310—C325—C327 | −176.2 (6) | C318—N306—C314—C315 | 4 (2) |
C326—C334—C333—C332 | −177.1 (8) | C317—C316—C315—C314 | −2.8 (19) |
C334—C335—C336—N312 | −2.0 (10) | Zn41iv—N311—C330—C331 | −176.6 (8) |
C334—C333—C332—N312 | 0.7 (15) | Zn41iv—N311—C329—C328 | 175.0 (13) |
C327—C331—C330—N311 | −1.8 (14) | Zn41—N301—C305—C304 | 179.4 (12) |
C327—C328—C329—N311 | 5 (2) | Zn41—N301—C301—C302 | 179.9 (13) |
C308—N302—C306—N303 | 0.3 (13) | Zn33—N306—C314—C315 | −179.5 (11) |
C308—N302—C306—C303 | 179.4 (9) | Zn33—N306—C318—C317 | 177.2 (13) |
C308—N304—C307—N303 | 3.3 (14) | Zn33—N307—C319—C320 | 174.0 (10) |
C308—N304—C307—C309 | −177.1 (8) | Zn33—N307—C323—C322 | −177.5 (12) |
C308—C316—C315—C314 | 178.4 (11) | Zn51iv—N311—C330—C331 | 175 (2) |
C308—C316—C317—C318 | 178.8 (15) | Zn51iv—N311—C329—C328 | −179.9 (18) |
C336—N312—C332—C333 | −4.8 (14) | Zn51—N301—C305—C304 | 161.6 (15) |
C336—C335—C334—C326 | 177.7 (6) | Zn51—N301—C301—C302 | −167.4 (16) |
C336—C335—C334—C333 | −2.1 (11) | Zn53—N306—C314—C315 | −179.3 (16) |
N306—C318—C317—C316 | 5 (3) | Zn53—N306—C318—C317 | 179 (2) |
C325—N309—C324—N308 | −2.6 (11) | Zn53—N307—C319—C320 | 150.8 (18) |
C325—N309—C324—C321 | 178.4 (7) | Zn53—N307—C323—C322 | −165.0 (17) |
C325—N310—C326—N308 | −1.3 (10) | C329—N311—C330—C331 | 1.3 (15) |
C325—N310—C326—C334 | 177.6 (6) | Zn42iii—N312—C336—C335 | −165.7 (6) |
C325—C327—C331—C330 | 178.8 (8) | Zn42iii—N312—C332—C333 | 165.8 (8) |
C325—C327—C328—C329 | 179.5 (11) | Zn42—N305—C311—C310 | −165.1 (9) |
C309—C313—C312—N305 | −4 (3) | Zn42—N305—C312—C313 | 166.3 (14) |
C307—N303—C306—N302 | −3.4 (13) | Zn52iii—N312—C336—C335 | −165.7 (9) |
C307—N303—C306—C303 | 177.5 (9) | Zn52iii—N312—C332—C333 | 166.2 (11) |
C307—N304—C308—N302 | −7.0 (14) | Zn52—N305—C311—C310 | −168.5 (13) |
C307—N304—C308—C316 | 171.9 (8) | Zn52—N305—C312—C313 | 170.1 (18) |
C307—C309—C310—C311 | 176.8 (10) | C809—C808—C807—C812 | 60 (4) |
C307—C309—C313—C312 | −175.4 (13) | C808—C809—C810—C811 | 59 (4) |
C311—N305—C312—C313 | −4 (2) | C808—C807—C812—C811 | −56 (4) |
C324—N308—C326—N310 | −0.1 (11) | C807—C812—C811—C810 | 55 (4) |
C324—N308—C326—C334 | −178.9 (6) | C812—C811—C810—C809 | −57 (4) |
C324—N309—C325—N310 | 1.0 (10) | C810—C809—C808—C807 | −62 (4) |
C324—N309—C325—C327 | 178.0 (6) | C801—C806—C805—C804 | 52 (4) |
C324—C321—C320—C319 | −178.1 (11) | C806—C801—C802—C803 | 54 (4) |
C324—C321—C322—C323 | 176.6 (12) | C806—C805—C804—C803 | −61 (4) |
C316—C315—C314—N306 | 1 (2) | C805—C804—C803—C802 | 67 (3) |
C310—C309—C307—N303 | −0.6 (14) | C804—C803—C802—C801 | −63 (4) |
C310—C309—C307—N304 | 179.8 (9) | C802—C801—C806—C805 | −49 (4) |
Symmetry codes: (i) x, −y+1, z−1/2; (ii) x+1/2, y−1/2, z; (iii) x, −y+1, z+1/2; (iv) x−1/2, y+1/2, z. |
catena-[bis(mu-2,4,6-tri(pyridin-4-yl)-1,3,5-triazine)-hexaiodo-tri-zinc (4_10_24a)
top Crystal data top C36H24I6N12Zn3 | F(000) = 5856 |
Mr = 1582.18 | Dx = 1.420 Mg m−3 |
Monoclinic, C2/c | Cu Kα radiation, λ = 1.54184 Å |
a = 33.994 (5) Å | Cell parameters from 3407 reflections |
b = 15.0640 (7) Å | θ = 2.6–67.9° |
c = 29.295 (5) Å | µ = 20.99 mm−1 |
β = 99.334 (15)° | T = 100 K |
V = 14803 (3) Å3 | Block, colourless |
Z = 8 | 0.17 × 0.15 × 0.07 mm |
Data collection top Rigaku 007HF equipped with Varimax confocal mirrors and a UG2 goniometer and HyPix 6000HE detector diffractometer | 13329 independent reflections |
Radiation source: Rotating anode, Rigaku 007 HF | 6347 reflections with I > 2σ(I) |
Varimax focusing mirrors monochromator | Rint = 0.113 |
Detector resolution: 10 pixels mm-1 | θmax = 68.3°, θmin = 2.6° |
profile data from ω–scans | h = −40→40 |
Absorption correction: analytical CrysAlisPro 1.171.41.89a (Rigaku Oxford Diffraction, 2020) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. | k = −9→18 |
Tmin = 0.088, Tmax = 0.337 | l = −35→35 |
43344 measured reflections | |
Refinement top Refinement on F2 | Primary atom site location: dual |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.122 | H-atom parameters constrained |
wR(F2) = 0.422 | w = 1/[σ2(Fo2) + (0.2P)2] where P = (Fo2 + 2Fc2)/3 |
S = 1.27 | (Δ/σ)max < 0.001 |
13329 reflections | Δρmax = 0.97 e Å−3 |
418 parameters | Δρmin = −0.79 e Å−3 |
72 restraints | |
Special details top Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. |
Refinement. No guests or solvent were identified from the electron density map, SQUEEZE has been applied to address the residual electron density within the pore. SQUEEZE analysis indicated one void with a volume of 797 Ang**3 and an electron count of 206. This is equivalent to 4.29 cyclohexane molecules or 1.58 BBA-8,12-OMe molecules. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
I401 | 0.6183 (2) | −0.2349 (4) | 0.0547 (2) | 0.097 (3) | 0.275 (13) |
I402 | 0.52551 (18) | −0.1631 (4) | 0.14347 (17) | 0.084 (2) | 0.275 (13) |
I303 | 0.8704 (3) | −0.2362 (4) | 0.4456 (4) | 0.274 (6) | 0.489 |
Zn41 | 0.5784 (3) | −0.1254 (6) | 0.0956 (3) | 0.065 (3) | 0.275 (13) |
I305 | 0.62648 (16) | 0.65502 (16) | 0.19246 (12) | 0.1824 (19) | 0.565 (7) |
I306 | 0.73131 (14) | 0.72822 (14) | 0.29791 (18) | 0.1829 (19) | 0.565 (7) |
I304 | 0.8312 (2) | −0.0349 (6) | 0.5469 (4) | 0.245 (4) | 0.489 |
Zn32 | 0.8569 (5) | −0.0807 (8) | 0.4736 (6) | 0.177 (5) | 0.489 |
Zn33 | 0.6694 (2) | 0.6373 (2) | 0.2714 (2) | 0.146 (2) | 0.565 (7) |
N311 | 0.4137 (7) | 0.4823 (10) | 0.4624 (10) | 0.195 (7) | |
N309 | 0.5314 (5) | 0.6454 (7) | 0.4215 (6) | 0.146 (4) | |
N308 | 0.5631 (5) | 0.7806 (8) | 0.4432 (6) | 0.146 (4) | |
N302 | 0.6747 (7) | 0.1740 (11) | 0.2573 (10) | 0.105 (5) | 0.505 (12) |
N304 | 0.7247 (7) | 0.1816 (11) | 0.3222 (10) | 0.105 (5) | 0.505 (12) |
N301 | 0.6132 (9) | −0.0583 (11) | 0.1479 (13) | 0.128 (5) | 0.505 (12) |
N303 | 0.7111 (7) | 0.0471 (11) | 0.2835 (10) | 0.105 (5) | 0.505 (12) |
N310 | 0.5122 (5) | 0.7358 (7) | 0.4796 (6) | 0.146 (4) | |
C325 | 0.5094 (7) | 0.6627 (9) | 0.4541 (8) | 0.146 (4) | |
C327 | 0.4770 (8) | 0.5997 (13) | 0.4567 (12) | 0.195 (7) | |
C331 | 0.4598 (8) | 0.5950 (13) | 0.4924 (11) | 0.195 (7) | |
H331 | 0.468670 | 0.632859 | 0.517960 | 0.233* | |
C313 | 0.7850 (16) | 0.1059 (17) | 0.3870 (19) | 0.169 (9) | 0.505 (12) |
H313 | 0.779644 | 0.166734 | 0.391902 | 0.203* | 0.505 (12) |
C324 | 0.5607 (6) | 0.7062 (9) | 0.4166 (7) | 0.146 (4) | |
C308 | 0.6944 (8) | 0.2232 (11) | 0.2932 (11) | 0.105 (5) | 0.505 (12) |
C307 | 0.7298 (8) | 0.0979 (12) | 0.3196 (11) | 0.105 (5) | 0.505 (12) |
C306 | 0.6840 (8) | 0.0868 (11) | 0.2561 (11) | 0.105 (5) | 0.505 (12) |
C309 | 0.763 (2) | 0.0600 (18) | 0.349 (2) | 0.169 (9) | 0.505 (12) |
C303 | 0.6600 (9) | 0.0358 (12) | 0.2182 (12) | 0.128 (5) | 0.505 (12) |
C316 | 0.695 (2) | 0.3221 (12) | 0.284 (2) | 0.148 (5) | 0.505 (12) |
C321 | 0.5863 (6) | 0.6891 (10) | 0.3843 (6) | 0.191 (5) | |
C322 | 0.6207 (6) | 0.7395 (9) | 0.3858 (6) | 0.191 (5) | |
H322 | 0.626414 | 0.785777 | 0.407894 | 0.229* | |
C323 | 0.6467 (5) | 0.7223 (8) | 0.3549 (7) | 0.191 (5) | |
H323 | 0.670275 | 0.756707 | 0.355862 | 0.229* | |
N307 | 0.6384 (6) | 0.6546 (9) | 0.3225 (6) | 0.191 (5) | |
C319 | 0.6039 (6) | 0.6042 (8) | 0.3210 (6) | 0.191 (5) | |
H319 | 0.598220 | 0.557893 | 0.298916 | 0.229* | |
C320 | 0.5779 (5) | 0.6214 (9) | 0.3519 (7) | 0.191 (5) | |
H320 | 0.554359 | 0.586962 | 0.350948 | 0.229* | |
C330 | 0.4297 (7) | 0.5387 (11) | 0.4951 (11) | 0.195 (7) | |
H330 | 0.418763 | 0.539139 | 0.522985 | 0.233* | |
N306 | 0.6756 (12) | 0.4980 (13) | 0.2788 (13) | 0.148 (5) | 0.505 (12) |
C312 | 0.8141 (19) | 0.0639 (18) | 0.416 (2) | 0.169 (9) | 0.505 (12) |
H312 | 0.833681 | 0.099487 | 0.434347 | 0.203* | 0.505 (12) |
C302 | 0.6654 (9) | −0.0514 (12) | 0.2128 (13) | 0.128 (5) | 0.505 (12) |
H302 | 0.684843 | −0.081021 | 0.234493 | 0.153* | 0.505 (12) |
C328 | 0.4649 (7) | 0.5464 (11) | 0.4222 (11) | 0.195 (7) | |
H328 | 0.477251 | 0.546225 | 0.395298 | 0.233* | |
C318 | 0.7076 (15) | 0.4717 (15) | 0.3086 (17) | 0.148 (5) | 0.505 (12) |
H318 | 0.722331 | 0.513340 | 0.328851 | 0.178* | 0.505 (12) |
C301 | 0.6435 (9) | −0.1021 (13) | 0.1759 (12) | 0.128 (5) | 0.505 (12) |
H301 | 0.649458 | −0.162617 | 0.171047 | 0.153* | 0.505 (12) |
C317 | 0.7196 (15) | 0.3795 (14) | 0.3097 (16) | 0.148 (5) | 0.505 (12) |
H317 | 0.743868 | 0.360206 | 0.327631 | 0.178* | 0.505 (12) |
C311 | 0.7963 (15) | −0.0710 (17) | 0.3865 (17) | 0.169 (9) | 0.505 (12) |
H311 | 0.800700 | −0.133290 | 0.386251 | 0.203* | 0.505 (12) |
C310 | 0.7681 (16) | −0.0347 (16) | 0.3510 (18) | 0.169 (9) | 0.505 (12) |
H310 | 0.753035 | −0.071982 | 0.328528 | 0.203* | 0.505 (12) |
C305 | 0.6055 (10) | 0.0266 (13) | 0.1557 (12) | 0.128 (5) | 0.505 (12) |
H305 | 0.582831 | 0.054038 | 0.137965 | 0.153* | 0.505 (12) |
C304 | 0.6303 (9) | 0.0765 (13) | 0.1897 (12) | 0.128 (5) | 0.505 (12) |
H304 | 0.626017 | 0.138494 | 0.192527 | 0.153* | 0.505 (12) |
I301 | 0.61389 (17) | −0.23808 (19) | 0.0625 (3) | 0.235 (4) | 0.725 (13) |
Zn31 | 0.5769 (2) | −0.1262 (4) | 0.1033 (3) | 0.194 (5) | 0.725 (13) |
I302 | 0.5196 (2) | −0.1574 (4) | 0.1453 (2) | 0.247 (4) | 0.725 (13) |
I403 | 0.8876 (3) | −0.2410 (3) | 0.4133 (4) | 0.314 (8) | 0.511 |
Zn42 | 0.8699 (4) | −0.0978 (6) | 0.4513 (6) | 0.226 (8) | 0.511 |
I404 | 0.8438 (3) | −0.0847 (5) | 0.5274 (4) | 0.304 (7) | 0.511 |
N305 | 0.8173 (12) | −0.0239 (16) | 0.4205 (14) | 0.169 (9) | 0.505 (12) |
I406 | 0.7610 (3) | 0.7080 (3) | 0.3353 (4) | 0.254 (5) | 0.435 (7) |
Zn43 | 0.6977 (4) | 0.6448 (4) | 0.2919 (4) | 0.189 (5) | 0.435 (7) |
I405 | 0.6670 (4) | 0.6907 (4) | 0.2114 (3) | 0.283 (7) | 0.435 (7) |
C334 | 0.5458 (6) | 0.8758 (9) | 0.4989 (7) | 0.123 (3) | |
C335 | 0.5224 (6) | 0.8936 (9) | 0.5325 (7) | 0.123 (3) | |
H335 | 0.502032 | 0.853340 | 0.537565 | 0.148* | |
C326 | 0.5411 (7) | 0.7941 (9) | 0.4725 (8) | 0.146 (4) | |
C336 | 0.5291 (5) | 0.9707 (9) | 0.5588 (7) | 0.123 (3) | |
H336 | 0.512057 | 0.984119 | 0.580548 | 0.148* | |
C333 | 0.5765 (5) | 0.9340 (9) | 0.4919 (7) | 0.123 (3) | |
H333 | 0.592829 | 0.925258 | 0.468834 | 0.148* | |
C329 | 0.4328 (8) | 0.4890 (13) | 0.4262 (12) | 0.195 (7) | |
H329 | 0.423947 | 0.451297 | 0.400624 | 0.233* | |
N312 | 0.5584 (5) | 1.0259 (8) | 0.5542 (6) | 0.123 (3) | |
C315 | 0.6653 (14) | 0.3556 (14) | 0.2542 (14) | 0.148 (5) | 0.505 (12) |
H315 | 0.648355 | 0.316504 | 0.234576 | 0.178* | 0.505 (12) |
C314 | 0.6590 (14) | 0.4388 (15) | 0.2509 (14) | 0.148 (5) | 0.505 (12) |
H314 | 0.640298 | 0.458647 | 0.225261 | 0.178* | 0.505 (12) |
C332 | 0.5810 (6) | 1.0094 (9) | 0.5236 (7) | 0.123 (3) | |
H332 | 0.602184 | 1.049562 | 0.521706 | 0.148* | |
N402 | 0.6878 (7) | 0.1868 (11) | 0.2496 (10) | 0.105 (5) | 0.495 (12) |
N404 | 0.7388 (7) | 0.1916 (11) | 0.3152 (10) | 0.105 (5) | 0.495 (12) |
N401 | 0.6206 (9) | −0.0424 (13) | 0.1442 (14) | 0.128 (5) | 0.495 (12) |
N403 | 0.7234 (7) | 0.0599 (12) | 0.2750 (10) | 0.105 (5) | 0.495 (12) |
C413 | 0.7959 (16) | 0.0993 (18) | 0.382 (2) | 0.169 (9) | 0.495 (12) |
H413 | 0.795970 | 0.161855 | 0.386257 | 0.203* | 0.495 (12) |
C408 | 0.7088 (8) | 0.2314 (11) | 0.2859 (11) | 0.105 (5) | 0.495 (12) |
C407 | 0.7444 (8) | 0.1083 (12) | 0.3107 (11) | 0.105 (5) | 0.495 (12) |
C406 | 0.6949 (8) | 0.0983 (12) | 0.2497 (11) | 0.105 (5) | 0.495 (12) |
C409 | 0.769 (2) | 0.0600 (18) | 0.346 (2) | 0.169 (9) | 0.495 (12) |
C403 | 0.6708 (9) | 0.0495 (12) | 0.2111 (12) | 0.128 (5) | 0.495 (12) |
C416 | 0.701 (2) | 0.3291 (13) | 0.289 (2) | 0.148 (5) | 0.495 (12) |
N406 | 0.6953 (12) | 0.5044 (13) | 0.2863 (12) | 0.148 (5) | 0.495 (12) |
C412 | 0.8213 (19) | 0.0484 (18) | 0.412 (2) | 0.169 (9) | 0.495 (12) |
H412 | 0.833358 | 0.072891 | 0.440330 | 0.203* | 0.495 (12) |
C402 | 0.6780 (9) | −0.0370 (13) | 0.2048 (13) | 0.128 (5) | 0.495 (12) |
H402 | 0.698814 | −0.066499 | 0.224593 | 0.153* | 0.495 (12) |
C418 | 0.7188 (15) | 0.4679 (15) | 0.3221 (17) | 0.148 (5) | 0.495 (12) |
H418 | 0.735438 | 0.503621 | 0.343941 | 0.178* | 0.495 (12) |
C401 | 0.6540 (10) | −0.0846 (13) | 0.1678 (13) | 0.128 (5) | 0.495 (12) |
H401 | 0.660901 | −0.143027 | 0.159766 | 0.153* | 0.495 (12) |
C417 | 0.7185 (17) | 0.3731 (14) | 0.3268 (15) | 0.148 (5) | 0.495 (12) |
H417 | 0.729995 | 0.343602 | 0.354408 | 0.178* | 0.495 (12) |
C411 | 0.8070 (14) | −0.0760 (17) | 0.3672 (17) | 0.169 (9) | 0.495 (12) |
H411 | 0.811427 | −0.137241 | 0.362401 | 0.203* | 0.495 (12) |
C410 | 0.7760 (16) | −0.0329 (16) | 0.3378 (19) | 0.169 (9) | 0.495 (12) |
H410 | 0.760084 | −0.064035 | 0.313261 | 0.203* | 0.495 (12) |
C405 | 0.6223 (10) | 0.0459 (13) | 0.1407 (12) | 0.128 (5) | 0.495 (12) |
H405 | 0.608182 | 0.076676 | 0.114797 | 0.153* | 0.495 (12) |
C404 | 0.6462 (10) | 0.0912 (13) | 0.1774 (12) | 0.128 (5) | 0.495 (12) |
H404 | 0.644786 | 0.154129 | 0.178200 | 0.153* | 0.495 (12) |
N405 | 0.8302 (12) | −0.0348 (16) | 0.4015 (16) | 0.169 (9) | 0.495 (12) |
C415 | 0.6865 (14) | 0.3714 (14) | 0.2507 (13) | 0.148 (5) | 0.495 (12) |
H415 | 0.679096 | 0.339551 | 0.222665 | 0.178* | 0.495 (12) |
C414 | 0.6826 (14) | 0.4555 (14) | 0.2514 (13) | 0.148 (5) | 0.495 (12) |
H414 | 0.669324 | 0.483639 | 0.224218 | 0.178* | 0.495 (12) |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
I401 | 0.118 (4) | 0.066 (3) | 0.109 (4) | 0.025 (2) | 0.021 (3) | 0.018 (2) |
I402 | 0.083 (3) | 0.088 (3) | 0.077 (3) | −0.014 (2) | −0.005 (2) | 0.0054 (18) |
I303 | 0.247 (6) | 0.078 (2) | 0.400 (12) | −0.001 (3) | −0.243 (8) | 0.014 (4) |
Zn41 | 0.078 (6) | 0.051 (4) | 0.060 (4) | −0.015 (3) | −0.007 (4) | 0.004 (2) |
I305 | 0.274 (5) | 0.0752 (11) | 0.169 (3) | 0.0269 (17) | −0.049 (3) | 0.0205 (12) |
I306 | 0.200 (3) | 0.0685 (11) | 0.268 (4) | −0.0273 (14) | 0.001 (3) | −0.0493 (16) |
I304 | 0.166 (4) | 0.247 (8) | 0.293 (8) | −0.006 (4) | −0.044 (4) | 0.154 (7) |
Zn32 | 0.144 (7) | 0.105 (6) | 0.235 (13) | −0.015 (5) | −0.106 (7) | 0.042 (6) |
Zn33 | 0.189 (5) | 0.0452 (14) | 0.179 (5) | 0.007 (2) | −0.044 (4) | −0.0075 (18) |
N311 | 0.169 (10) | 0.081 (3) | 0.277 (15) | −0.009 (5) | −0.133 (10) | −0.005 (7) |
N309 | 0.166 (7) | 0.068 (2) | 0.164 (7) | 0.019 (3) | −0.095 (6) | −0.010 (3) |
N308 | 0.166 (7) | 0.068 (2) | 0.164 (7) | 0.019 (3) | −0.095 (6) | −0.010 (3) |
N302 | 0.073 (9) | 0.046 (3) | 0.174 (8) | −0.030 (4) | −0.048 (8) | 0.020 (3) |
N304 | 0.073 (9) | 0.046 (3) | 0.174 (8) | −0.030 (4) | −0.048 (8) | 0.020 (3) |
N301 | 0.118 (10) | 0.037 (4) | 0.191 (10) | −0.032 (4) | −0.085 (8) | 0.019 (5) |
N303 | 0.073 (9) | 0.046 (3) | 0.174 (8) | −0.030 (4) | −0.048 (8) | 0.020 (3) |
N310 | 0.166 (7) | 0.068 (2) | 0.164 (7) | 0.019 (3) | −0.095 (6) | −0.010 (3) |
C325 | 0.166 (7) | 0.068 (2) | 0.164 (7) | 0.019 (3) | −0.095 (6) | −0.010 (3) |
C327 | 0.169 (10) | 0.081 (3) | 0.277 (15) | −0.009 (5) | −0.133 (10) | −0.005 (7) |
C331 | 0.169 (10) | 0.081 (3) | 0.277 (15) | −0.009 (5) | −0.133 (10) | −0.005 (7) |
C313 | 0.147 (13) | 0.062 (3) | 0.247 (14) | −0.015 (4) | −0.120 (12) | 0.013 (5) |
C324 | 0.166 (7) | 0.068 (2) | 0.164 (7) | 0.019 (3) | −0.095 (6) | −0.010 (3) |
C308 | 0.073 (9) | 0.046 (3) | 0.174 (8) | −0.030 (4) | −0.048 (8) | 0.020 (3) |
C307 | 0.073 (9) | 0.046 (3) | 0.174 (8) | −0.030 (4) | −0.048 (8) | 0.020 (3) |
C306 | 0.073 (9) | 0.046 (3) | 0.174 (8) | −0.030 (4) | −0.048 (8) | 0.020 (3) |
C309 | 0.147 (13) | 0.062 (3) | 0.247 (14) | −0.015 (4) | −0.120 (12) | 0.013 (5) |
C303 | 0.118 (10) | 0.037 (4) | 0.191 (10) | −0.032 (4) | −0.085 (8) | 0.019 (5) |
C316 | 0.176 (12) | 0.057 (3) | 0.179 (10) | 0.005 (4) | −0.070 (9) | −0.009 (4) |
C321 | 0.273 (15) | 0.090 (4) | 0.197 (11) | 0.009 (6) | 0.004 (9) | −0.018 (5) |
C322 | 0.273 (15) | 0.090 (4) | 0.197 (11) | 0.009 (6) | 0.004 (9) | −0.018 (5) |
C323 | 0.273 (15) | 0.090 (4) | 0.197 (11) | 0.009 (6) | 0.004 (9) | −0.018 (5) |
N307 | 0.273 (15) | 0.090 (4) | 0.197 (11) | 0.009 (6) | 0.004 (9) | −0.018 (5) |
C319 | 0.273 (15) | 0.090 (4) | 0.197 (11) | 0.009 (6) | 0.004 (9) | −0.018 (5) |
C320 | 0.273 (15) | 0.090 (4) | 0.197 (11) | 0.009 (6) | 0.004 (9) | −0.018 (5) |
C330 | 0.169 (10) | 0.081 (3) | 0.277 (15) | −0.009 (5) | −0.133 (10) | −0.005 (7) |
N306 | 0.176 (12) | 0.057 (3) | 0.179 (10) | 0.005 (4) | −0.070 (9) | −0.009 (4) |
C312 | 0.147 (13) | 0.062 (3) | 0.247 (14) | −0.015 (4) | −0.120 (12) | 0.013 (5) |
C302 | 0.118 (10) | 0.037 (4) | 0.191 (10) | −0.032 (4) | −0.085 (8) | 0.019 (5) |
C328 | 0.169 (10) | 0.081 (3) | 0.277 (15) | −0.009 (5) | −0.133 (10) | −0.005 (7) |
C318 | 0.176 (12) | 0.057 (3) | 0.179 (10) | 0.005 (4) | −0.070 (9) | −0.009 (4) |
C301 | 0.118 (10) | 0.037 (4) | 0.191 (10) | −0.032 (4) | −0.085 (8) | 0.019 (5) |
C317 | 0.176 (12) | 0.057 (3) | 0.179 (10) | 0.005 (4) | −0.070 (9) | −0.009 (4) |
C311 | 0.147 (13) | 0.062 (3) | 0.247 (14) | −0.015 (4) | −0.120 (12) | 0.013 (5) |
C310 | 0.147 (13) | 0.062 (3) | 0.247 (14) | −0.015 (4) | −0.120 (12) | 0.013 (5) |
C305 | 0.118 (10) | 0.037 (4) | 0.191 (10) | −0.032 (4) | −0.085 (8) | 0.019 (5) |
C304 | 0.118 (10) | 0.037 (4) | 0.191 (10) | −0.032 (4) | −0.085 (8) | 0.019 (5) |
I301 | 0.238 (5) | 0.0567 (12) | 0.346 (7) | 0.0051 (15) | −0.145 (4) | −0.0180 (18) |
Zn31 | 0.205 (7) | 0.062 (2) | 0.251 (8) | −0.008 (3) | −0.154 (6) | 0.016 (3) |
I302 | 0.249 (6) | 0.182 (4) | 0.256 (6) | −0.075 (3) | −0.119 (5) | −0.008 (3) |
I403 | 0.332 (10) | 0.0521 (12) | 0.444 (13) | 0.021 (3) | −0.282 (10) | −0.013 (4) |
Zn42 | 0.201 (12) | 0.065 (3) | 0.332 (16) | −0.036 (5) | −0.196 (11) | 0.055 (6) |
I404 | 0.218 (7) | 0.226 (7) | 0.394 (14) | −0.067 (5) | −0.176 (8) | 0.155 (8) |
N305 | 0.147 (13) | 0.062 (3) | 0.247 (14) | −0.015 (4) | −0.120 (12) | 0.013 (5) |
I406 | 0.282 (9) | 0.095 (2) | 0.387 (12) | −0.053 (4) | 0.064 (9) | −0.092 (4) |
Zn43 | 0.293 (14) | 0.057 (3) | 0.209 (9) | 0.033 (5) | 0.019 (9) | −0.001 (4) |
I405 | 0.508 (18) | 0.115 (3) | 0.227 (6) | 0.125 (7) | 0.060 (9) | 0.064 (4) |
C334 | 0.119 (6) | 0.077 (3) | 0.149 (7) | −0.007 (3) | −0.052 (4) | 0.005 (3) |
C335 | 0.119 (6) | 0.077 (3) | 0.149 (7) | −0.007 (3) | −0.052 (4) | 0.005 (3) |
C326 | 0.166 (7) | 0.068 (2) | 0.164 (7) | 0.019 (3) | −0.095 (6) | −0.010 (3) |
C336 | 0.119 (6) | 0.077 (3) | 0.149 (7) | −0.007 (3) | −0.052 (4) | 0.005 (3) |
C333 | 0.119 (6) | 0.077 (3) | 0.149 (7) | −0.007 (3) | −0.052 (4) | 0.005 (3) |
C329 | 0.169 (10) | 0.081 (3) | 0.277 (15) | −0.009 (5) | −0.133 (10) | −0.005 (7) |
N312 | 0.119 (6) | 0.077 (3) | 0.149 (7) | −0.007 (3) | −0.052 (4) | 0.005 (3) |
C315 | 0.176 (12) | 0.057 (3) | 0.179 (10) | 0.005 (4) | −0.070 (9) | −0.009 (4) |
C314 | 0.176 (12) | 0.057 (3) | 0.179 (10) | 0.005 (4) | −0.070 (9) | −0.009 (4) |
C332 | 0.119 (6) | 0.077 (3) | 0.149 (7) | −0.007 (3) | −0.052 (4) | 0.005 (3) |
N402 | 0.073 (9) | 0.046 (3) | 0.174 (8) | −0.030 (4) | −0.048 (8) | 0.020 (3) |
N404 | 0.073 (9) | 0.046 (3) | 0.174 (8) | −0.030 (4) | −0.048 (8) | 0.020 (3) |
N401 | 0.118 (10) | 0.037 (4) | 0.191 (10) | −0.032 (4) | −0.085 (8) | 0.019 (5) |
N403 | 0.073 (9) | 0.046 (3) | 0.174 (8) | −0.030 (4) | −0.048 (8) | 0.020 (3) |
C413 | 0.147 (13) | 0.062 (3) | 0.247 (14) | −0.015 (4) | −0.120 (12) | 0.013 (5) |
C408 | 0.073 (9) | 0.046 (3) | 0.174 (8) | −0.030 (4) | −0.048 (8) | 0.020 (3) |
C407 | 0.073 (9) | 0.046 (3) | 0.174 (8) | −0.030 (4) | −0.048 (8) | 0.020 (3) |
C406 | 0.073 (9) | 0.046 (3) | 0.174 (8) | −0.030 (4) | −0.048 (8) | 0.020 (3) |
C409 | 0.147 (13) | 0.062 (3) | 0.247 (14) | −0.015 (4) | −0.120 (12) | 0.013 (5) |
C403 | 0.118 (10) | 0.037 (4) | 0.191 (10) | −0.032 (4) | −0.085 (8) | 0.019 (5) |
C416 | 0.176 (12) | 0.057 (3) | 0.179 (10) | 0.005 (4) | −0.070 (9) | −0.009 (4) |
N406 | 0.176 (12) | 0.057 (3) | 0.179 (10) | 0.005 (4) | −0.070 (9) | −0.009 (4) |
C412 | 0.147 (13) | 0.062 (3) | 0.247 (14) | −0.015 (4) | −0.120 (12) | 0.013 (5) |
C402 | 0.118 (10) | 0.037 (4) | 0.191 (10) | −0.032 (4) | −0.085 (8) | 0.019 (5) |
C418 | 0.176 (12) | 0.057 (3) | 0.179 (10) | 0.005 (4) | −0.070 (9) | −0.009 (4) |
C401 | 0.118 (10) | 0.037 (4) | 0.191 (10) | −0.032 (4) | −0.085 (8) | 0.019 (5) |
C417 | 0.176 (12) | 0.057 (3) | 0.179 (10) | 0.005 (4) | −0.070 (9) | −0.009 (4) |
C411 | 0.147 (13) | 0.062 (3) | 0.247 (14) | −0.015 (4) | −0.120 (12) | 0.013 (5) |
C410 | 0.147 (13) | 0.062 (3) | 0.247 (14) | −0.015 (4) | −0.120 (12) | 0.013 (5) |
C405 | 0.118 (10) | 0.037 (4) | 0.191 (10) | −0.032 (4) | −0.085 (8) | 0.019 (5) |
C404 | 0.118 (10) | 0.037 (4) | 0.191 (10) | −0.032 (4) | −0.085 (8) | 0.019 (5) |
N405 | 0.147 (13) | 0.062 (3) | 0.247 (14) | −0.015 (4) | −0.120 (12) | 0.013 (5) |
C415 | 0.176 (12) | 0.057 (3) | 0.179 (10) | 0.005 (4) | −0.070 (9) | −0.009 (4) |
C414 | 0.176 (12) | 0.057 (3) | 0.179 (10) | 0.005 (4) | −0.070 (9) | −0.009 (4) |
Geometric parameters (Å, º) top I401—Zn41 | 2.557 (9) | C311—H311 | 0.9500 |
I402—Zn41 | 2.516 (8) | C311—C310 | 1.41 (2) |
I303—Zn32 | 2.547 (13) | C311—N305 | 1.33 (3) |
Zn41—N312i | 1.977 (16) | C310—H310 | 0.9500 |
Zn41—N401 | 2.23 (2) | C305—H305 | 0.9500 |
I305—Zn33 | 2.542 (6) | C305—C304 | 1.41 (2) |
I306—Zn33 | 2.524 (7) | C304—H304 | 0.9500 |
I304—Zn32 | 2.542 (16) | I301—Zn31 | 2.519 (8) |
Zn32—N311ii | 2.22 (3) | Zn31—I302 | 2.510 (9) |
Zn32—N305 | 2.07 (3) | Zn31—N312i | 2.110 (15) |
Zn33—N307 | 1.983 (17) | I403—Zn42 | 2.542 (13) |
Zn33—N306 | 2.116 (19) | Zn42—I404 | 2.536 (17) |
N311—C330 | 1.33 (3) | Zn42—N405 | 2.05 (3) |
N311—Zn42iii | 1.90 (2) | I406—Zn43 | 2.504 (14) |
N311—C329 | 1.33 (4) | Zn43—I405 | 2.517 (12) |
N309—C325 | 1.33 (3) | Zn43—N406 | 2.12 (2) |
N309—C324 | 1.38 (3) | C334—C335 | 1.39 (3) |
N308—C324 | 1.36 (2) | C334—C326 | 1.45 (2) |
N308—C326 | 1.24 (3) | C334—C333 | 1.40 (3) |
N302—C308 | 1.37 (2) | C335—H335 | 0.9500 |
N302—C306 | 1.352 (18) | C335—C336 | 1.39 (2) |
N304—C308 | 1.37 (2) | C336—H336 | 0.9500 |
N304—C307 | 1.276 (19) | C336—N312 | 1.32 (2) |
N301—C301 | 1.38 (2) | C333—H333 | 0.9500 |
N301—C305 | 1.33 (2) | C333—C332 | 1.46 (2) |
N301—Zn31 | 1.94 (2) | C329—H329 | 0.9500 |
N303—C307 | 1.37 (2) | N312—C332 | 1.29 (3) |
N303—C306 | 1.270 (19) | C315—H315 | 0.9500 |
N310—C325 | 1.33 (2) | C315—C314 | 1.27 (3) |
N310—C326 | 1.36 (3) | C314—H314 | 0.9500 |
C325—C327 | 1.47 (4) | C332—H332 | 0.9500 |
C327—C331 | 1.28 (5) | N402—C408 | 1.36 (2) |
C327—C328 | 1.30 (3) | N402—C406 | 1.354 (18) |
C331—H331 | 0.9500 | N404—C408 | 1.36 (2) |
C331—C330 | 1.34 (4) | N404—C407 | 1.28 (2) |
C313—H313 | 0.9500 | N401—C401 | 1.39 (2) |
C313—C309 | 1.41 (3) | N401—C405 | 1.34 (2) |
C313—C312 | 1.35 (2) | N403—C407 | 1.38 (2) |
C324—C321 | 1.41 (3) | N403—C406 | 1.262 (19) |
C308—C316 | 1.51 (2) | C413—H413 | 0.9500 |
C307—C309 | 1.42 (2) | C413—C409 | 1.41 (3) |
C306—C303 | 1.48 (2) | C413—C412 | 1.35 (2) |
C309—C310 | 1.44 (2) | C408—C416 | 1.50 (2) |
C303—C302 | 1.34 (2) | C407—C409 | 1.42 (3) |
C303—C304 | 1.35 (2) | C406—C403 | 1.48 (2) |
C316—C317 | 1.35 (3) | C409—C410 | 1.44 (3) |
C316—C315 | 1.31 (4) | C403—C402 | 1.34 (2) |
C321—C322 | 1.3900 | C403—C404 | 1.34 (2) |
C321—C320 | 1.3900 | C416—C417 | 1.35 (3) |
C322—H322 | 0.9500 | C416—C415 | 1.31 (4) |
C322—C323 | 1.3900 | N406—C418 | 1.33 (3) |
C323—H323 | 0.9500 | N406—C414 | 1.28 (3) |
C323—N307 | 1.3900 | C412—H412 | 0.9500 |
N307—C319 | 1.3900 | C412—N405 | 1.33 (3) |
N307—Zn43 | 2.34 (2) | C402—H402 | 0.9500 |
C319—H319 | 0.9500 | C402—C401 | 1.44 (2) |
C319—C320 | 1.3900 | C418—H418 | 0.9500 |
C320—H320 | 0.9500 | C418—C417 | 1.43 (3) |
C330—H330 | 0.9500 | C401—H401 | 0.9500 |
N306—C318 | 1.34 (3) | C417—H417 | 0.9500 |
N306—C314 | 1.28 (3) | C411—H411 | 0.9500 |
C312—H312 | 0.9500 | C411—C410 | 1.41 (2) |
C312—N305 | 1.33 (3) | C411—N405 | 1.33 (3) |
C302—H302 | 0.9500 | C410—H410 | 0.9500 |
C302—C301 | 1.43 (2) | C405—H405 | 0.9500 |
C328—H328 | 0.9500 | C405—C404 | 1.41 (2) |
C328—C329 | 1.41 (4) | C404—H404 | 0.9500 |
C318—H318 | 0.9500 | C415—H415 | 0.9500 |
C318—C317 | 1.45 (3) | C415—C414 | 1.27 (3) |
C301—H301 | 0.9500 | C414—H414 | 0.9500 |
C317—H317 | 0.9500 | | |
| | | |
I402—Zn41—I401 | 126.7 (4) | C305—C304—H304 | 120.2 |
N312i—Zn41—I401 | 110.9 (7) | N301—Zn31—I301 | 111.1 (11) |
N312i—Zn41—I402 | 108.0 (7) | N301—Zn31—I302 | 103.3 (13) |
N312i—Zn41—N401 | 95.0 (8) | N301—Zn31—N312i | 99.7 (8) |
N401—Zn41—I401 | 109.0 (11) | I302—Zn31—I301 | 126.5 (3) |
N401—Zn41—I402 | 102.4 (12) | N312i—Zn31—I301 | 105.7 (6) |
I304—Zn32—I303 | 128.8 (7) | N312i—Zn31—I302 | 107.4 (6) |
N311ii—Zn32—I303 | 98.0 (8) | N311ii—Zn42—I403 | 112.3 (11) |
N311ii—Zn32—I304 | 115.7 (10) | N311ii—Zn42—I404 | 100.1 (12) |
N305—Zn32—I303 | 105.5 (11) | N311ii—Zn42—N405 | 103.6 (13) |
N305—Zn32—I304 | 104.6 (16) | I404—Zn42—I403 | 126.3 (6) |
N305—Zn32—N311ii | 100.8 (16) | N405—Zn42—I403 | 104.8 (12) |
I306—Zn33—I305 | 123.4 (3) | N405—Zn42—I404 | 107.8 (17) |
N307—Zn33—I305 | 112.0 (6) | C312—N305—Zn32 | 121.2 (17) |
N307—Zn33—I306 | 102.5 (6) | C312—N305—C311 | 115 (2) |
N307—Zn33—N306 | 96.3 (14) | C311—N305—Zn32 | 123.0 (17) |
N306—Zn33—I305 | 103.3 (8) | N307—Zn43—I406 | 120.4 (6) |
N306—Zn33—I306 | 116.3 (10) | N307—Zn43—I405 | 95.2 (7) |
C330—N311—Zn32iii | 116 (3) | I406—Zn43—I405 | 124.3 (5) |
C330—N311—Zn42iii | 138 (3) | N406—Zn43—N307 | 93.9 (14) |
C330—N311—C329 | 109 (3) | N406—Zn43—I406 | 115.9 (10) |
C329—N311—Zn32iii | 134.1 (16) | N406—Zn43—I405 | 101.3 (9) |
C329—N311—Zn42iii | 112.4 (18) | C335—C334—C326 | 121.0 (19) |
C325—N309—C324 | 116.4 (15) | C335—C334—C333 | 120.6 (16) |
C326—N308—C324 | 123 (2) | C333—C334—C326 | 118 (2) |
C306—N302—C308 | 117.4 (14) | C334—C335—H335 | 120.3 |
C307—N304—C308 | 120.6 (15) | C334—C335—C336 | 119.5 (18) |
C301—N301—Zn31 | 118.9 (12) | C336—C335—H335 | 120.3 |
C305—N301—C301 | 120.5 (17) | N308—C326—N310 | 122.0 (16) |
C305—N301—Zn31 | 119.9 (14) | N308—C326—C334 | 119 (2) |
C306—N303—C307 | 114.9 (15) | N310—C326—C334 | 119 (3) |
C325—N310—C326 | 116 (2) | C335—C336—H336 | 119.1 |
N309—C325—C327 | 115.2 (19) | N312—C336—C335 | 122 (2) |
N310—C325—N309 | 125 (2) | N312—C336—H336 | 119.1 |
N310—C325—C327 | 120 (3) | C334—C333—H333 | 123.3 |
C331—C327—C325 | 122 (2) | C334—C333—C332 | 113 (2) |
C331—C327—C328 | 118 (3) | C332—C333—H333 | 123.3 |
C328—C327—C325 | 120 (4) | N311—C329—C328 | 127 (3) |
C327—C331—H331 | 118.8 | N311—C329—H329 | 116.7 |
C327—C331—C330 | 122 (3) | C328—C329—H329 | 116.7 |
C330—C331—H331 | 118.8 | C336—N312—Zn41iv | 127.1 (16) |
C309—C313—H313 | 119.8 | C336—N312—Zn31iv | 121.8 (16) |
C312—C313—H313 | 119.7 | C332—N312—Zn41iv | 112.8 (12) |
C312—C313—C309 | 120 (2) | C332—N312—Zn31iv | 117.8 (12) |
N309—C324—C321 | 118.9 (15) | C332—N312—C336 | 119.4 (16) |
N308—C324—N309 | 118 (2) | C316—C315—H315 | 119.0 |
N308—C324—C321 | 123 (2) | C314—C315—C316 | 122 (3) |
N302—C308—N304 | 116.8 (16) | C314—C315—H315 | 119.0 |
N302—C308—C316 | 114.3 (18) | N306—C314—H314 | 117.0 |
N304—C308—C316 | 122.3 (18) | C315—C314—N306 | 126 (3) |
N304—C307—N303 | 123.1 (16) | C315—C314—H314 | 117.0 |
N304—C307—C309 | 117.5 (16) | C333—C332—H332 | 117.3 |
N303—C307—C309 | 117.9 (18) | N312—C332—C333 | 125.4 (18) |
N302—C306—C303 | 115.0 (14) | N312—C332—H332 | 117.3 |
N303—C306—N302 | 126.0 (16) | C406—N402—C408 | 114.4 (15) |
N303—C306—C303 | 119.0 (15) | C407—N404—C408 | 118.4 (15) |
C313—C309—C307 | 124 (2) | C401—N401—Zn41 | 116.9 (14) |
C313—C309—C310 | 114.1 (19) | C405—N401—Zn41 | 122.7 (15) |
C307—C309—C310 | 120 (2) | C405—N401—C401 | 116.8 (16) |
C302—C303—C306 | 121.9 (16) | C406—N403—C407 | 117.3 (16) |
C302—C303—C304 | 118.4 (16) | C409—C413—H413 | 119.8 |
C304—C303—C306 | 119.5 (16) | C412—C413—H413 | 119.8 |
C317—C316—C308 | 123 (2) | C412—C413—C409 | 120.5 (19) |
C315—C316—C308 | 118 (3) | N402—C408—N404 | 121.4 (15) |
C315—C316—C317 | 117.7 (18) | N402—C408—C416 | 116.8 (15) |
C322—C321—C324 | 119.2 (13) | N404—C408—C416 | 121.4 (16) |
C322—C321—C320 | 120.0 | N404—C407—N403 | 122.0 (16) |
C320—C321—C324 | 120.8 (13) | N404—C407—C409 | 120.6 (19) |
C321—C322—H322 | 120.0 | N403—C407—C409 | 117.0 (15) |
C321—C322—C323 | 120.0 | N402—C406—C403 | 114.2 (15) |
C323—C322—H322 | 120.0 | N403—C406—N402 | 125.0 (15) |
C322—C323—H323 | 120.0 | N403—C406—C403 | 119.9 (16) |
N307—C323—C322 | 120.0 | C413—C409—C407 | 124 (2) |
N307—C323—H323 | 120.0 | C413—C409—C410 | 115.5 (18) |
C323—N307—Zn33 | 122.4 (9) | C407—C409—C410 | 118 (2) |
C323—N307—Zn43 | 102.3 (9) | C402—C403—C406 | 119.8 (15) |
C319—N307—Zn33 | 117.0 (10) | C404—C403—C406 | 122.1 (14) |
C319—N307—C323 | 120.0 | C404—C403—C402 | 117.1 (18) |
C319—N307—Zn43 | 136.7 (8) | C417—C416—C408 | 117.8 (19) |
N307—C319—H319 | 120.0 | C415—C416—C408 | 118 (3) |
N307—C319—C320 | 120.0 | C415—C416—C417 | 121 (2) |
C320—C319—H319 | 120.0 | C418—N406—Zn43 | 110.0 (17) |
C321—C320—H320 | 120.0 | C414—N406—Zn43 | 130 (2) |
C319—C320—C321 | 120.0 | C414—N406—C418 | 118 (2) |
C319—C320—H320 | 120.0 | C413—C412—H412 | 118.8 |
N311—C330—C331 | 126 (4) | N405—C412—C413 | 122 (3) |
N311—C330—H330 | 116.9 | N405—C412—H412 | 118.8 |
C331—C330—H330 | 116.9 | C403—C402—H402 | 120.2 |
C318—N306—Zn33 | 114.6 (18) | C403—C402—C401 | 119.7 (16) |
C314—N306—Zn33 | 127 (2) | C401—C402—H402 | 120.2 |
C314—N306—C318 | 116 (2) | N406—C418—H418 | 120.8 |
C313—C312—H312 | 117.7 | N406—C418—C417 | 118 (2) |
N305—C312—C313 | 125 (2) | C417—C418—H418 | 120.8 |
N305—C312—H312 | 117.7 | N401—C401—C402 | 117.8 (18) |
C303—C302—H302 | 118.4 | N401—C401—H401 | 121.1 |
C303—C302—C301 | 123.2 (17) | C402—C401—H401 | 121.1 |
C301—C302—H302 | 118.4 | C416—C417—C418 | 115 (3) |
C327—C328—H328 | 121.3 | C416—C417—H417 | 122.6 |
C327—C328—C329 | 117 (4) | C418—C417—H417 | 122.6 |
C329—C328—H328 | 121.3 | C410—C411—H411 | 118.5 |
N306—C318—H318 | 120.1 | N405—C411—H411 | 118.5 |
N306—C318—C317 | 120 (2) | N405—C411—C410 | 123 (2) |
C317—C318—H318 | 120.1 | C409—C410—H410 | 121.0 |
N301—C301—C302 | 116.3 (16) | C411—C410—C409 | 118.0 (19) |
N301—C301—H301 | 121.9 | C411—C410—H410 | 121.0 |
C302—C301—H301 | 121.9 | N401—C405—H405 | 121.6 |
C316—C317—C318 | 117 (3) | N401—C405—C404 | 116.7 (18) |
C316—C317—H317 | 121.6 | C404—C405—H405 | 121.6 |
C318—C317—H317 | 121.6 | C403—C404—C405 | 123.2 (15) |
C310—C311—H311 | 117.8 | C403—C404—H404 | 118.4 |
N305—C311—H311 | 117.8 | C405—C404—H404 | 118.4 |
N305—C311—C310 | 124 (2) | C412—N405—Zn42 | 115 (2) |
C309—C310—H310 | 120.7 | C411—N405—Zn42 | 124.3 (16) |
C311—C310—C309 | 118.6 (19) | C411—N405—C412 | 118.7 (19) |
C311—C310—H310 | 120.7 | C416—C415—H415 | 120.1 |
N301—C305—H305 | 119.4 | C414—C415—C416 | 120 (3) |
N301—C305—C304 | 121.3 (17) | C414—C415—H415 | 120.1 |
C304—C305—H305 | 119.4 | N406—C414—H414 | 117.8 |
C303—C304—C305 | 119.7 (16) | C415—C414—N406 | 124 (3) |
C303—C304—H304 | 120.2 | C415—C414—H414 | 117.8 |
| | | |
Zn41iv—N312—C332—C333 | 172.7 (11) | C310—C311—N305—Zn32 | 177 (5) |
Zn41—N401—C401—C402 | −170 (3) | C310—C311—N305—C312 | −9 (9) |
Zn41—N401—C405—C404 | 171 (3) | C305—N301—C301—C302 | 0 (5) |
Zn32iii—N311—C330—C331 | −168.3 (16) | C304—C303—C302—C301 | 5 (6) |
Zn32iii—N311—C329—C328 | 166.4 (14) | Zn31—N301—C301—C302 | −171 (3) |
Zn33—N307—C319—C320 | −171.1 (11) | Zn31—N301—C305—C304 | 177 (3) |
Zn33—N306—C318—C317 | −167 (5) | Zn31iv—N312—C332—C333 | 169.8 (11) |
Zn33—N306—C314—C315 | 175 (5) | Zn42iii—N311—C330—C331 | −173.5 (16) |
N309—C325—C327—C331 | 163 (2) | Zn42iii—N311—C329—C328 | 175.9 (16) |
N309—C325—C327—C328 | −17 (2) | N305—C311—C310—C309 | 3 (10) |
N309—C324—C321—C322 | −166.7 (10) | Zn43—N307—C319—C320 | 166.2 (15) |
N309—C324—C321—C320 | 12 (2) | Zn43—N406—C418—C417 | 174 (5) |
N308—C324—C321—C322 | 14 (2) | Zn43—N406—C414—C415 | 172 (4) |
N308—C324—C321—C320 | −167.5 (11) | C334—C335—C336—N312 | −3 (2) |
N302—C308—C316—C317 | −164 (7) | C334—C333—C332—N312 | −3 (2) |
N302—C308—C316—C315 | 26 (9) | C335—C334—C326—N308 | −179.0 (15) |
N302—C306—C303—C302 | −179 (3) | C335—C334—C326—N310 | 3 (2) |
N302—C306—C303—C304 | −3 (5) | C335—C334—C333—C332 | 2 (2) |
N304—C308—C316—C317 | −13 (10) | C335—C336—N312—Zn41iv | −167.9 (11) |
N304—C308—C316—C315 | 177 (6) | C335—C336—N312—Zn31iv | −165.9 (11) |
N304—C307—C309—C313 | 12 (10) | C335—C336—N312—C332 | 2 (2) |
N304—C307—C309—C310 | 175 (6) | C326—N308—C324—N309 | 3 (2) |
N301—C305—C304—C303 | −7 (6) | C326—N308—C324—C321 | −178.0 (17) |
N303—C307—C309—C313 | 178 (6) | C326—N310—C325—N309 | −3 (2) |
N303—C307—C309—C310 | −19 (10) | C326—N310—C325—C327 | −175.0 (14) |
N303—C306—C303—C302 | 2 (5) | C326—C334—C335—C336 | 176.9 (12) |
N303—C306—C303—C304 | 178 (3) | C326—C334—C333—C332 | −174.0 (12) |
N310—C325—C327—C331 | −24 (3) | C336—N312—C332—C333 | 1 (2) |
N310—C325—C327—C328 | 155.6 (18) | C333—C334—C335—C336 | 1 (2) |
C325—N309—C324—N308 | −4.1 (19) | C333—C334—C326—N308 | −3 (2) |
C325—N309—C324—C321 | 176.7 (15) | C333—C334—C326—N310 | 178.3 (13) |
C325—N310—C326—N308 | 2 (2) | C329—N311—C330—C331 | 1 (3) |
C325—N310—C326—C334 | 179.7 (12) | C315—C316—C317—C318 | 12 (11) |
C325—C327—C331—C330 | 179.0 (15) | C314—N306—C318—C317 | −4 (8) |
C325—C327—C328—C329 | −178.3 (16) | N402—C408—C416—C417 | 174 (6) |
C327—C331—C330—N311 | −1 (4) | N402—C408—C416—C415 | −25 (8) |
C327—C328—C329—N311 | −1 (4) | N402—C406—C403—C402 | 173 (3) |
C331—C327—C328—C329 | 2 (3) | N402—C406—C403—C404 | 4 (5) |
C313—C309—C310—C311 | −4 (10) | N404—C408—C416—C417 | −13 (10) |
C313—C312—N305—Zn32 | −169 (6) | N404—C408—C416—C415 | 148 (5) |
C313—C312—N305—C311 | 17 (11) | N404—C407—C409—C413 | −14 (11) |
C324—N309—C325—N310 | 5 (2) | N404—C407—C409—C410 | −177 (5) |
C324—N309—C325—C327 | 176.6 (13) | N401—C405—C404—C403 | 10 (6) |
C324—N308—C326—N310 | −1 (2) | N403—C407—C409—C413 | 173 (6) |
C324—N308—C326—C334 | −179.6 (11) | N403—C407—C409—C410 | 11 (9) |
C324—C321—C322—C323 | 178.5 (17) | N403—C406—C403—C402 | 4 (5) |
C324—C321—C320—C319 | −178.5 (17) | N403—C406—C403—C404 | −165 (4) |
C308—N302—C306—N303 | −5 (5) | C413—C409—C410—C411 | 2 (10) |
C308—N302—C306—C303 | 176 (3) | C413—C412—N405—Zn42 | 180 (6) |
C308—N304—C307—N303 | 12 (5) | C413—C412—N405—C411 | −16 (11) |
C308—N304—C307—C309 | 178 (5) | C408—N402—C406—N403 | −13 (5) |
C308—C316—C317—C318 | −158 (6) | C408—N402—C406—C403 | 178 (3) |
C308—C316—C315—C314 | 167 (6) | C408—N404—C407—N403 | 6 (5) |
C307—N304—C308—N302 | −10 (4) | C408—N404—C407—C409 | −167 (5) |
C307—N304—C308—C316 | −160 (5) | C408—C416—C417—C418 | 163 (6) |
C307—N303—C306—N302 | 6 (4) | C408—C416—C415—C414 | −174 (5) |
C307—N303—C306—C303 | −175 (3) | C407—N404—C408—N402 | −7 (4) |
C307—C309—C310—C311 | −169 (7) | C407—N404—C408—C416 | −180 (5) |
C306—N302—C308—N304 | 6 (4) | C407—N403—C406—N402 | 13 (5) |
C306—N302—C308—C316 | 159 (4) | C407—N403—C406—C403 | −179 (3) |
C306—N303—C307—N304 | −10 (4) | C407—C409—C410—C411 | 166 (7) |
C306—N303—C307—C309 | −175 (5) | C406—N402—C408—N404 | 10 (4) |
C306—C303—C302—C301 | −178 (3) | C406—N402—C408—C416 | −177 (5) |
C306—C303—C304—C305 | −175 (3) | C406—N403—C407—N404 | −8 (5) |
C309—C313—C312—N305 | −19 (12) | C406—N403—C407—C409 | 164 (5) |
C303—C302—C301—N301 | −6 (5) | C406—C403—C402—C401 | 179 (3) |
C316—C315—C314—N306 | −10 (11) | C406—C403—C404—C405 | −179 (4) |
C321—C322—C323—N307 | 0.0 | C409—C413—C412—N405 | 18 (12) |
C322—C321—C320—C319 | 0.0 | C403—C402—C401—N401 | −9 (5) |
C322—C323—N307—Zn33 | 170.6 (13) | C416—C415—C414—N406 | 7 (9) |
C322—C323—N307—C319 | 0.0 | N406—C418—C417—C416 | 14 (10) |
C322—C323—N307—Zn43 | −170.4 (10) | C412—C413—C409—C407 | −173 (8) |
C323—N307—C319—C320 | 0.0 | C412—C413—C409—C410 | −10 (11) |
N307—C319—C320—C321 | 0.0 | C402—C403—C404—C405 | 12 (6) |
C320—C321—C322—C323 | 0.0 | C418—N406—C414—C415 | 10 (8) |
C330—N311—C329—C328 | 0 (3) | C401—N401—C405—C404 | −31 (6) |
N306—C318—C317—C316 | −8 (10) | C417—C416—C415—C414 | −13 (11) |
C312—C313—C309—C307 | 175 (7) | C410—C411—N405—Zn42 | 170 (5) |
C312—C313—C309—C310 | 12 (11) | C410—C411—N405—C412 | 7 (10) |
C302—C303—C304—C305 | 1 (6) | C405—N401—C401—C402 | 31 (5) |
C328—C327—C331—C330 | −1 (4) | C404—C403—C402—C401 | −12 (5) |
C318—N306—C314—C315 | 14 (9) | N405—C411—C410—C409 | −1 (10) |
C301—N301—C305—C304 | 6 (6) | C415—C416—C417—C418 | 3 (11) |
C317—C316—C315—C314 | −4 (12) | C414—N406—C418—C417 | −20 (8) |
Symmetry codes: (i) x, −y+1, z−1/2; (ii) x+1/2, y−1/2, z; (iii) x−1/2, y+1/2, z; (iv) x, −y+1, z+1/2. |
catena-[bis(mu-2,4,6-tri(pyridin-4-yl)-1,3,5-triazine)-hexaiodo-tri-zinc (4_10_24b)
top Crystal data top C36H24I6N12Zn3 | F(000) = 5856 |
Mr = 1582.18 | Dx = 1.402 Mg m−3 |
Monoclinic, C2/c | Cu Kα radiation, λ = 1.54184 Å |
a = 34.2193 (11) Å | Cell parameters from 8098 reflections |
b = 15.0730 (4) Å | θ = 2.6–71.7° |
c = 29.5041 (12) Å | µ = 20.73 mm−1 |
β = 99.979 (3)° | T = 100 K |
V = 14987.6 (9) Å3 | Block, colourless |
Z = 8 | 0.17 × 0.15 × 0.07 mm |
Data collection top Rigaku 007HF equipped with Varimax confocal mirrors and a UG2 goniometer and HyPix 6000HE detector diffractometer | 13632 independent reflections |
Radiation source: Rotating anode, Rigaku 007 HF | 9162 reflections with I > 2σ(I) |
Varimax focusing mirrors monochromator | Rint = 0.036 |
Detector resolution: 10 pixels mm-1 | θmax = 68.3°, θmin = 2.6° |
profile data from ω–scans | h = −38→41 |
Absorption correction: analytical CrysAlisPro 1.171.41.89a (Rigaku Oxford Diffraction, 2020) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. | k = −18→17 |
Tmin = 0.091, Tmax = 0.323 | l = −35→35 |
48842 measured reflections | |
Refinement top Refinement on F2 | Primary atom site location: dual |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.060 | H atoms treated by a mixture of independent and constrained refinement |
wR(F2) = 0.210 | w = 1/[σ2(Fo2) + (0.1271P)2 + 3.478P] where P = (Fo2 + 2Fc2)/3 |
S = 1.10 | (Δ/σ)max = 0.001 |
13632 reflections | Δρmax = 0.82 e Å−3 |
612 parameters | Δρmin = −0.74 e Å−3 |
93 restraints | |
Special details top Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. |
Refinement. No guests or solvent were identified from the electron density map, SQUEEZE has been applied to address the residual electron density within the pore. SQUEEZE analysis indicated one void with a volume of 834 Ang**3 and an electron count of 234. This is equivalent to 4.88 cyclohexane molecules or 1.80 BBA-8,12-OMe molecules. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
I306 | 0.61824 (9) | 0.26424 (15) | 0.55516 (7) | 0.0983 (5) | 0.585 (3) |
I305 | 0.52491 (8) | 0.34086 (17) | 0.64078 (7) | 0.1001 (4) | 0.585 (3) |
I302 | 0.8773 (2) | 0.2620 (2) | 0.9318 (4) | 0.270 (3) | 0.694 (15) |
Zn33 | 0.57992 (14) | 0.3728 (3) | 0.59542 (14) | 0.0740 (6) | 0.585 (3) |
I304 | 0.62627 (7) | 1.15716 (10) | 0.69279 (6) | 0.1466 (7) | 0.543 (6) |
I303 | 0.73111 (8) | 1.23029 (11) | 0.79670 (9) | 0.1546 (8) | 0.543 (6) |
I301 | 0.83708 (15) | 0.4492 (7) | 1.0377 (2) | 0.235 (3) | 0.694 (15) |
Zn31 | 0.86264 (19) | 0.4130 (4) | 0.9638 (3) | 0.156 (2) | 0.694 (15) |
Zn32 | 0.67010 (9) | 1.13797 (18) | 0.77045 (11) | 0.1128 (8) | 0.543 (6) |
N302 | 0.71849 (14) | 0.5529 (3) | 0.77795 (19) | 0.1015 (16) | |
N306 | 0.55969 (15) | 0.4754 (3) | 0.55028 (19) | 0.0907 (13) | |
N307 | 0.56643 (18) | 0.7214 (3) | 0.4405 (2) | 0.1012 (16) | |
N309 | 0.53323 (19) | 0.8558 (3) | 0.4194 (2) | 0.1095 (18) | |
N304 | 0.68154 (14) | 0.6800 (3) | 0.75196 (19) | 0.0979 (15) | |
N310 | 0.4141 (2) | 1.0156 (5) | 0.4595 (3) | 0.146 (3) | |
N303 | 0.73252 (15) | 0.6888 (3) | 0.81687 (19) | 0.0997 (15) | |
N308 | 0.51351 (16) | 0.7673 (3) | 0.47787 (18) | 0.1000 (15) | |
N00I | 0.61889 (16) | 0.4486 (3) | 0.6429 (2) | 0.1087 (18) | |
C321 | 0.54669 (19) | 0.6269 (4) | 0.4980 (2) | 0.0909 (16) | |
C320 | 0.52324 (18) | 0.6077 (4) | 0.5295 (2) | 0.0920 (17) | |
H320 | 0.502450 | 0.646689 | 0.534000 | 0.110* | |
C327 | 0.4777 (2) | 0.9013 (4) | 0.4548 (3) | 0.112 (2) | |
C319 | 0.53019 (17) | 0.5302 (4) | 0.5549 (2) | 0.0901 (15) | |
H319 | 0.513350 | 0.515818 | 0.576217 | 0.108* | |
C324 | 0.54270 (19) | 0.7102 (4) | 0.4696 (2) | 0.0925 (17) | |
C325 | 0.5099 (2) | 0.8387 (4) | 0.4508 (3) | 0.101 (2) | |
C316 | 0.66658 (17) | 0.5426 (3) | 0.7119 (2) | 0.0968 (18) | |
C307 | 0.70431 (18) | 0.7243 (3) | 0.7853 (3) | 0.0992 (19) | |
C326 | 0.5618 (2) | 0.7957 (4) | 0.4164 (3) | 0.107 (2) | |
C308 | 0.68943 (16) | 0.5941 (3) | 0.7501 (2) | 0.0951 (18) | |
C328 | 0.4617 (2) | 0.9052 (4) | 0.4926 (3) | 0.116 (2) | |
H328 | 0.471888 | 0.869013 | 0.518344 | 0.139* | |
N305 | 0.6869 (3) | 1.0035 (4) | 0.7798 (3) | 0.146 (3) | |
N301 | 0.82490 (19) | 0.4704 (4) | 0.9078 (3) | 0.152 (3) | |
C306 | 0.73759 (18) | 0.6023 (4) | 0.8119 (3) | 0.103 (2) | |
C303 | 0.76790 (18) | 0.5578 (4) | 0.8455 (3) | 0.108 (2) | |
C323 | 0.5806 (2) | 0.4912 (5) | 0.5188 (3) | 0.114 (2) | |
H323 | 0.599966 | 0.448736 | 0.513998 | 0.137* | |
C334 | 0.5874 (3) | 0.8126 (5) | 0.3835 (3) | 0.117 (2) | |
N311 | 0.6389 (3) | 0.8427 (4) | 0.3224 (3) | 0.149 (3) | |
C322 | 0.5764 (2) | 0.5679 (5) | 0.4912 (3) | 0.111 (2) | |
H322 | 0.592882 | 0.578826 | 0.468998 | 0.134* | |
C315 | 0.6732 (2) | 0.4560 (4) | 0.7043 (3) | 0.113 (2) | |
H315 | 0.694645 | 0.426198 | 0.722913 | 0.136* | |
C314 | 0.6492 (2) | 0.4104 (4) | 0.6698 (3) | 0.118 (2) | |
H314 | 0.654495 | 0.349556 | 0.665149 | 0.142* | |
C302 | 0.7913 (2) | 0.6029 (4) | 0.8805 (3) | 0.134 (3) | |
H302 | 0.788236 | 0.665088 | 0.883884 | 0.161* | |
C329 | 0.4301 (2) | 0.9620 (4) | 0.4949 (3) | 0.129 (2) | |
H329 | 0.419156 | 0.963344 | 0.522335 | 0.154* | |
C309 | 0.6988 (2) | 0.8229 (4) | 0.7863 (3) | 0.106 (2) | |
C310 | 0.7197 (3) | 0.8777 (4) | 0.8177 (4) | 0.131 (3) | |
H310 | 0.738819 | 0.854573 | 0.842079 | 0.158* | |
C301 | 0.8196 (2) | 0.5561 (5) | 0.9112 (3) | 0.146 (4) | |
H301 | 0.835643 | 0.587596 | 0.935519 | 0.175* | |
C335 | 0.5795 (3) | 0.8785 (6) | 0.3502 (4) | 0.141 (3) | |
H335 | 0.556097 | 0.913519 | 0.346864 | 0.169* | |
C304 | 0.7738 (2) | 0.4682 (4) | 0.8435 (4) | 0.150 (4) | |
H304 | 0.757675 | 0.433818 | 0.820555 | 0.180* | |
C336 | 0.6071 (4) | 0.8899 (7) | 0.3229 (4) | 0.160 (4) | |
H336 | 0.602723 | 0.937740 | 0.301619 | 0.192* | |
C311 | 0.7127 (3) | 0.9687 (5) | 0.8138 (5) | 0.154 (4) | |
H311 | 0.726950 | 1.007160 | 0.836336 | 0.185* | |
C317 | 0.6406 (6) | 0.5876 (6) | 0.6768 (6) | 0.115 (6) | 0.65 (3) |
H317 | 0.639209 | 0.650567 | 0.676382 | 0.139* | 0.65 (3) |
C333 | 0.6213 (4) | 0.7639 (6) | 0.3847 (4) | 0.146 (3) | |
H333 | 0.626721 | 0.717216 | 0.406513 | 0.175* | |
C305 | 0.8027 (3) | 0.4279 (5) | 0.8744 (4) | 0.167 (5) | |
H305 | 0.806766 | 0.366025 | 0.871396 | 0.200* | |
C318 | 0.6174 (6) | 0.5378 (6) | 0.6430 (7) | 0.115 (6) | 0.65 (3) |
H318 | 0.599911 | 0.567447 | 0.619254 | 0.139* | 0.65 (3) |
C332 | 0.6477 (4) | 0.7795 (6) | 0.3556 (4) | 0.159 (4) | |
H332 | 0.671751 | 0.746922 | 0.358613 | 0.191* | |
C312 | 0.6652 (4) | 0.9506 (6) | 0.7514 (4) | 0.168 (4) | |
H312 | 0.644588 | 0.975422 | 0.729258 | 0.202* | |
C313 | 0.6704 (3) | 0.8607 (5) | 0.7516 (3) | 0.153 (4) | |
H313 | 0.655049 | 0.824527 | 0.728870 | 0.183* | |
C331 | 0.4640 (3) | 0.9539 (7) | 0.4164 (4) | 0.164 (3) | |
H331 | 0.475123 | 0.953605 | 0.389119 | 0.196* | |
I402 | 0.8888 (3) | 0.2586 (4) | 0.9062 (5) | 0.229 (4) | 0.306 (15) |
Zn41 | 0.8723 (4) | 0.3985 (7) | 0.9429 (5) | 0.135 (4) | 0.306 (15) |
I401 | 0.8487 (3) | 0.4058 (7) | 1.0189 (4) | 0.194 (3) | 0.306 (15) |
I403 | 0.7536 (2) | 1.2122 (2) | 0.8279 (3) | 0.250 (4) | 0.457 (6) |
Zn42 | 0.6906 (3) | 1.1429 (2) | 0.7891 (3) | 0.171 (2) | 0.457 (6) |
I404 | 0.6569 (4) | 1.1851 (3) | 0.7086 (2) | 0.292 (5) | 0.457 (6) |
C330 | 0.4307 (3) | 1.0092 (7) | 0.4230 (5) | 0.170 (4) | |
H330 | 0.419558 | 1.045146 | 0.397600 | 0.204* | |
Zn43 | 0.5736 (2) | 0.3797 (5) | 0.6024 (3) | 0.123 (3) | 0.389 (3) |
I405 | 0.51710 (18) | 0.3505 (5) | 0.6437 (2) | 0.186 (3) | 0.389 (3) |
I406 | 0.61076 (16) | 0.2626 (2) | 0.56423 (17) | 0.158 (2) | 0.389 (3) |
I506 | 0.6395 (5) | 0.2792 (11) | 0.5446 (5) | 0.080* | 0.0267 (11) |
I505 | 0.5424 (5) | 0.3242 (11) | 0.6206 (6) | 0.080* | 0.0267 (11) |
Zn53 | 0.5953 (10) | 0.375 (3) | 0.5804 (13) | 0.080* | 0.0267 (11) |
C418 | 0.6050 (6) | 0.5232 (14) | 0.6596 (9) | 0.115 (6) | 0.35 (3) |
H418 | 0.578333 | 0.540661 | 0.648805 | 0.18 (10)* | 0.35 (3) |
C417 | 0.6285 (6) | 0.5752 (13) | 0.6923 (9) | 0.115 (6) | 0.35 (3) |
H417 | 0.619443 | 0.630950 | 0.701254 | 0.3 (3)* | 0.35 (3) |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
I306 | 0.1139 (12) | 0.0540 (6) | 0.1178 (6) | 0.0177 (6) | −0.0055 (6) | 0.0033 (4) |
I305 | 0.0968 (7) | 0.0962 (8) | 0.0969 (7) | −0.0234 (6) | −0.0123 (6) | −0.0066 (6) |
I302 | 0.232 (3) | 0.0638 (9) | 0.410 (6) | −0.0082 (12) | −0.237 (4) | 0.0216 (16) |
Zn33 | 0.0791 (11) | 0.0461 (12) | 0.0837 (10) | 0.0014 (9) | −0.0225 (8) | 0.0045 (9) |
I304 | 0.2177 (17) | 0.0643 (6) | 0.1389 (9) | 0.0220 (8) | −0.0221 (10) | 0.0121 (5) |
I303 | 0.1642 (14) | 0.0612 (6) | 0.2360 (19) | −0.0259 (7) | 0.0282 (13) | −0.0475 (8) |
I301 | 0.1419 (16) | 0.300 (5) | 0.229 (3) | −0.056 (2) | −0.0660 (18) | 0.149 (3) |
Zn31 | 0.127 (2) | 0.087 (2) | 0.208 (5) | −0.0356 (18) | −0.102 (3) | 0.051 (2) |
Zn32 | 0.1429 (18) | 0.0422 (9) | 0.1383 (17) | 0.0069 (10) | −0.0173 (13) | −0.0089 (9) |
N302 | 0.096 (3) | 0.040 (2) | 0.140 (4) | −0.008 (2) | −0.058 (3) | 0.006 (2) |
N306 | 0.089 (3) | 0.062 (3) | 0.106 (3) | 0.009 (2) | −0.024 (3) | −0.004 (2) |
N307 | 0.109 (3) | 0.067 (3) | 0.107 (3) | −0.004 (3) | −0.039 (3) | 0.012 (3) |
N309 | 0.112 (4) | 0.062 (3) | 0.128 (4) | −0.008 (3) | −0.053 (3) | 0.010 (3) |
N304 | 0.095 (3) | 0.043 (2) | 0.134 (4) | −0.003 (2) | −0.042 (3) | 0.005 (2) |
N310 | 0.124 (5) | 0.080 (4) | 0.196 (6) | 0.015 (4) | −0.080 (4) | −0.006 (4) |
N303 | 0.103 (3) | 0.044 (2) | 0.130 (4) | −0.010 (2) | −0.042 (3) | 0.007 (2) |
N308 | 0.103 (3) | 0.065 (3) | 0.108 (3) | 0.001 (2) | −0.050 (3) | 0.006 (2) |
N00I | 0.114 (3) | 0.045 (2) | 0.137 (4) | −0.006 (2) | −0.061 (3) | 0.003 (2) |
C321 | 0.093 (3) | 0.063 (3) | 0.098 (3) | 0.001 (3) | −0.033 (3) | −0.005 (3) |
C320 | 0.090 (3) | 0.061 (3) | 0.105 (4) | −0.002 (3) | −0.042 (3) | −0.006 (3) |
C327 | 0.106 (4) | 0.056 (3) | 0.143 (4) | −0.006 (3) | −0.067 (3) | 0.006 (3) |
C319 | 0.088 (3) | 0.065 (3) | 0.099 (3) | 0.002 (3) | −0.033 (3) | −0.005 (3) |
C324 | 0.095 (3) | 0.057 (3) | 0.105 (4) | 0.002 (3) | −0.042 (3) | 0.004 (3) |
C325 | 0.097 (4) | 0.062 (3) | 0.118 (4) | −0.007 (3) | −0.053 (4) | 0.006 (3) |
C316 | 0.090 (3) | 0.046 (3) | 0.132 (4) | −0.003 (2) | −0.046 (3) | 0.005 (3) |
C307 | 0.099 (3) | 0.037 (2) | 0.142 (5) | 0.000 (2) | −0.033 (3) | 0.000 (3) |
C326 | 0.108 (4) | 0.070 (4) | 0.122 (5) | −0.010 (3) | −0.038 (4) | 0.008 (3) |
C308 | 0.082 (3) | 0.044 (2) | 0.140 (5) | −0.006 (2) | −0.037 (3) | 0.009 (3) |
C328 | 0.119 (4) | 0.057 (3) | 0.145 (5) | 0.018 (3) | −0.053 (4) | −0.006 (4) |
N305 | 0.199 (7) | 0.041 (3) | 0.181 (6) | 0.012 (4) | −0.013 (6) | 0.007 (3) |
N301 | 0.124 (4) | 0.065 (3) | 0.222 (7) | −0.032 (3) | −0.100 (5) | 0.046 (4) |
C306 | 0.098 (3) | 0.044 (3) | 0.146 (5) | −0.008 (3) | −0.041 (4) | 0.008 (3) |
C303 | 0.101 (3) | 0.049 (3) | 0.146 (5) | −0.016 (3) | −0.062 (4) | 0.010 (3) |
C323 | 0.109 (4) | 0.069 (4) | 0.153 (6) | 0.021 (4) | −0.009 (5) | 0.015 (4) |
C334 | 0.134 (5) | 0.071 (4) | 0.127 (5) | −0.009 (4) | −0.032 (5) | 0.000 (4) |
N311 | 0.220 (9) | 0.060 (4) | 0.162 (6) | −0.015 (5) | 0.015 (6) | −0.007 (4) |
C322 | 0.114 (4) | 0.078 (4) | 0.132 (5) | 0.021 (4) | −0.009 (4) | 0.021 (4) |
C315 | 0.111 (4) | 0.057 (3) | 0.141 (5) | 0.008 (3) | −0.064 (4) | −0.005 (3) |
C314 | 0.124 (4) | 0.053 (3) | 0.144 (5) | 0.003 (3) | −0.067 (4) | 0.001 (3) |
C302 | 0.136 (5) | 0.052 (3) | 0.176 (7) | −0.020 (3) | −0.083 (5) | 0.016 (4) |
C329 | 0.116 (4) | 0.063 (3) | 0.174 (6) | 0.011 (3) | −0.068 (4) | −0.013 (4) |
C309 | 0.113 (4) | 0.048 (3) | 0.143 (5) | −0.001 (3) | −0.018 (4) | 0.006 (3) |
C310 | 0.135 (5) | 0.044 (3) | 0.193 (8) | −0.004 (3) | −0.036 (5) | −0.010 (4) |
C301 | 0.146 (6) | 0.066 (4) | 0.181 (7) | −0.036 (4) | −0.097 (6) | 0.028 (4) |
C335 | 0.159 (7) | 0.104 (6) | 0.145 (7) | −0.018 (6) | −0.011 (6) | 0.032 (5) |
C304 | 0.119 (5) | 0.049 (3) | 0.234 (9) | −0.008 (3) | −0.107 (6) | 0.006 (4) |
C336 | 0.211 (11) | 0.086 (6) | 0.176 (9) | −0.001 (7) | 0.019 (9) | 0.019 (6) |
C311 | 0.158 (7) | 0.061 (4) | 0.233 (11) | −0.027 (5) | 0.006 (8) | −0.037 (6) |
C317 | 0.123 (8) | 0.037 (3) | 0.153 (9) | −0.009 (4) | −0.071 (8) | 0.016 (4) |
C333 | 0.183 (9) | 0.081 (5) | 0.168 (8) | 0.012 (6) | 0.016 (8) | 0.017 (5) |
C305 | 0.140 (6) | 0.064 (4) | 0.244 (10) | −0.013 (4) | −0.110 (7) | 0.021 (5) |
C318 | 0.123 (8) | 0.037 (3) | 0.153 (9) | −0.009 (4) | −0.071 (8) | 0.016 (4) |
C332 | 0.227 (11) | 0.070 (5) | 0.187 (9) | 0.014 (6) | 0.050 (10) | 0.017 (5) |
C312 | 0.248 (12) | 0.067 (5) | 0.166 (8) | 0.039 (6) | −0.030 (8) | −0.016 (5) |
C313 | 0.199 (9) | 0.062 (4) | 0.164 (7) | 0.024 (5) | −0.065 (7) | 0.000 (4) |
C331 | 0.151 (6) | 0.123 (7) | 0.189 (7) | 0.038 (5) | −0.048 (5) | 0.052 (6) |
I402 | 0.222 (4) | 0.0574 (14) | 0.336 (8) | 0.035 (2) | −0.155 (5) | −0.014 (3) |
Zn41 | 0.125 (5) | 0.059 (2) | 0.180 (7) | −0.011 (2) | −0.089 (5) | 0.023 (4) |
I401 | 0.128 (3) | 0.202 (5) | 0.216 (5) | −0.032 (3) | −0.069 (3) | 0.091 (4) |
I403 | 0.272 (5) | 0.0867 (15) | 0.434 (8) | −0.074 (2) | 0.183 (6) | −0.108 (3) |
Zn42 | 0.281 (7) | 0.0450 (13) | 0.201 (5) | 0.018 (3) | 0.082 (5) | 0.002 (2) |
I404 | 0.570 (12) | 0.117 (2) | 0.224 (4) | 0.170 (5) | 0.168 (6) | 0.088 (3) |
C330 | 0.146 (7) | 0.111 (7) | 0.221 (9) | 0.049 (6) | −0.057 (6) | 0.053 (7) |
Zn43 | 0.119 (5) | 0.053 (2) | 0.165 (6) | −0.011 (2) | −0.066 (4) | −0.003 (3) |
I405 | 0.175 (4) | 0.165 (4) | 0.187 (4) | −0.061 (3) | −0.056 (3) | 0.005 (3) |
I406 | 0.130 (2) | 0.0532 (11) | 0.258 (4) | −0.0047 (10) | −0.057 (3) | −0.0215 (18) |
C418 | 0.123 (8) | 0.037 (3) | 0.153 (9) | −0.009 (4) | −0.071 (8) | 0.016 (4) |
C417 | 0.123 (8) | 0.037 (3) | 0.153 (9) | −0.009 (4) | −0.071 (8) | 0.016 (4) |
Geometric parameters (Å, º) top I306—Zn33 | 2.520 (5) | N301—C301 | 1.312 (10) |
I305—Zn33 | 2.538 (5) | N301—C305 | 1.303 (10) |
I302—Zn31 | 2.547 (6) | N301—Zn41 | 2.073 (11) |
Zn33—N306 | 2.079 (6) | C306—C303 | 1.466 (8) |
Zn33—N00I | 2.096 (6) | C303—C302 | 1.373 (9) |
I304—Zn32 | 2.528 (3) | C303—C304 | 1.368 (9) |
I303—Zn32 | 2.517 (3) | C323—H323 | 0.9500 |
I301—Zn31 | 2.546 (6) | C323—C322 | 1.408 (10) |
Zn31—N310i | 2.087 (10) | C334—C335 | 1.389 (12) |
Zn31—N301 | 2.099 (7) | C334—C333 | 1.369 (13) |
Zn32—N305 | 2.112 (6) | N311—C336 | 1.303 (14) |
Zn32—N311ii | 2.034 (10) | N311—C332 | 1.363 (13) |
N302—C308 | 1.328 (7) | N311—Zn42iv | 2.177 (12) |
N302—C306 | 1.326 (8) | C322—H322 | 0.9500 |
N306—C319 | 1.329 (8) | C315—H315 | 0.9500 |
N306—C323 | 1.289 (10) | C315—C314 | 1.376 (8) |
N306—Zn43 | 2.102 (9) | C314—H314 | 0.9500 |
N306—Zn53 | 2.05 (4) | C302—H302 | 0.9500 |
N307—C324 | 1.292 (9) | C302—C301 | 1.398 (9) |
N307—C326 | 1.321 (9) | C329—H329 | 0.9500 |
N309—C325 | 1.350 (10) | C309—C310 | 1.350 (10) |
N309—C326 | 1.347 (10) | C309—C313 | 1.404 (10) |
N304—C307 | 1.326 (8) | C310—H310 | 0.9500 |
N304—C308 | 1.326 (7) | C310—C311 | 1.395 (11) |
N310—C329 | 1.357 (11) | C301—H301 | 0.9500 |
N310—Zn41iii | 1.928 (13) | C335—H335 | 0.9500 |
N310—C330 | 1.304 (15) | C335—C336 | 1.356 (15) |
N303—C307 | 1.332 (7) | C304—H304 | 0.9500 |
N303—C306 | 1.328 (7) | C304—C305 | 1.365 (9) |
N308—C324 | 1.372 (9) | C336—H336 | 0.9500 |
N308—C325 | 1.332 (8) | C311—H311 | 0.9500 |
N00I—C314 | 1.323 (7) | C317—H317 | 0.9500 |
N00I—C318 | 1.347 (9) | C317—C318 | 1.383 (10) |
N00I—Zn43 | 2.065 (9) | C333—H333 | 0.9500 |
N00I—Zn53 | 2.19 (4) | C333—C332 | 1.369 (15) |
N00I—C418 | 1.349 (15) | C305—H305 | 0.9500 |
C321—C320 | 1.360 (9) | C318—H318 | 0.9500 |
C321—C324 | 1.502 (9) | C332—H332 | 0.9500 |
C321—C322 | 1.390 (10) | C312—H312 | 0.9500 |
C320—H320 | 0.9500 | C312—C313 | 1.365 (11) |
C320—C319 | 1.385 (9) | C313—H313 | 0.9500 |
C327—C325 | 1.469 (11) | C331—H331 | 0.9500 |
C327—C328 | 1.328 (12) | C331—C330 | 1.451 (16) |
C327—C331 | 1.395 (11) | I402—Zn41 | 2.480 (11) |
C319—H319 | 0.9500 | Zn41—I401 | 2.512 (12) |
C316—C308 | 1.477 (8) | Zn41—C330i | 2.58 (2) |
C316—C315 | 1.351 (8) | I403—Zn42 | 2.489 (7) |
C316—C317 | 1.415 (10) | Zn42—I404 | 2.535 (7) |
C316—C417 | 1.417 (14) | C330—H330 | 0.9500 |
C307—C309 | 1.499 (7) | Zn43—I405 | 2.497 (9) |
C326—C334 | 1.439 (12) | Zn43—I406 | 2.549 (9) |
C328—H328 | 0.9500 | I506—Zn53 | 2.45 (4) |
C328—C329 | 1.390 (11) | I505—Zn53 | 2.45 (4) |
N305—C311 | 1.324 (14) | C418—H418 | 0.9500 |
N305—C312 | 1.296 (13) | C418—C417 | 1.386 (14) |
N305—Zn42 | 2.120 (7) | C417—H417 | 0.9500 |
| | | |
I306—Zn33—I305 | 128.3 (2) | C336—N311—Zn42iv | 134.2 (8) |
N306—Zn33—I306 | 108.9 (3) | C332—N311—Zn32iv | 124.3 (9) |
N306—Zn33—I305 | 106.5 (3) | C332—N311—Zn42iv | 107.4 (9) |
N306—Zn33—N00I | 97.2 (3) | C321—C322—C323 | 116.4 (8) |
N00I—Zn33—I306 | 110.2 (3) | C321—C322—H322 | 121.8 |
N00I—Zn33—I305 | 101.3 (3) | C323—C322—H322 | 121.8 |
I301—Zn31—I302 | 128.9 (3) | C316—C315—H315 | 119.7 |
N310i—Zn31—I302 | 102.5 (4) | C316—C315—C314 | 120.6 (5) |
N310i—Zn31—I301 | 111.1 (4) | C314—C315—H315 | 119.7 |
N310i—Zn31—N301 | 98.7 (4) | N00I—C314—C315 | 122.2 (6) |
N301—Zn31—I302 | 102.2 (3) | N00I—C314—H314 | 118.9 |
N301—Zn31—I301 | 109.3 (4) | C315—C314—H314 | 118.9 |
I303—Zn32—I304 | 123.08 (15) | C303—C302—H302 | 120.5 |
N305—Zn32—I304 | 109.5 (3) | C303—C302—C301 | 119.1 (6) |
N305—Zn32—I303 | 107.3 (3) | C301—C302—H302 | 120.5 |
N311ii—Zn32—I304 | 111.1 (3) | N310—C329—C328 | 122.9 (10) |
N311ii—Zn32—I303 | 101.8 (3) | N310—C329—H329 | 118.5 |
N311ii—Zn32—N305 | 101.9 (4) | C328—C329—H329 | 118.5 |
C306—N302—C308 | 115.0 (5) | C310—C309—C307 | 124.4 (6) |
C319—N306—Zn33 | 124.9 (5) | C310—C309—C313 | 118.0 (6) |
C319—N306—Zn43 | 115.6 (5) | C313—C309—C307 | 117.5 (6) |
C319—N306—Zn53 | 145.2 (11) | C309—C310—H310 | 120.6 |
C323—N306—Zn33 | 115.7 (4) | C309—C310—C311 | 118.8 (8) |
C323—N306—C319 | 119.0 (6) | C311—C310—H310 | 120.6 |
C323—N306—Zn43 | 124.8 (5) | N301—C301—C302 | 122.4 (6) |
C323—N306—Zn53 | 95.0 (11) | N301—C301—H301 | 118.8 |
C324—N307—C326 | 116.0 (7) | C302—C301—H301 | 118.8 |
C326—N309—C325 | 116.1 (6) | C334—C335—H335 | 121.9 |
C307—N304—C308 | 115.1 (4) | C336—C335—C334 | 116.2 (11) |
C329—N310—Zn31iii | 119.5 (9) | C336—C335—H335 | 121.9 |
C329—N310—Zn41iii | 141.0 (11) | C303—C304—H304 | 119.8 |
C330—N310—Zn31iii | 125.5 (7) | C305—C304—C303 | 120.4 (6) |
C330—N310—C329 | 114.5 (8) | C305—C304—H304 | 119.8 |
C330—N310—Zn41iii | 104.5 (8) | N311—C336—C335 | 127.4 (10) |
C306—N303—C307 | 114.3 (5) | N311—C336—H336 | 116.3 |
C325—N308—C324 | 113.4 (7) | C335—C336—H336 | 116.3 |
C314—N00I—Zn33 | 120.4 (4) | N305—C311—C310 | 122.3 (9) |
C314—N00I—C318 | 117.3 (6) | N305—C311—H311 | 118.8 |
C314—N00I—Zn43 | 124.1 (4) | C310—C311—H311 | 118.8 |
C314—N00I—Zn53 | 114.9 (11) | C316—C317—H317 | 120.8 |
C314—N00I—C418 | 115.6 (10) | C318—C317—C316 | 118.5 (7) |
C318—N00I—Zn33 | 121.8 (5) | C318—C317—H317 | 120.8 |
C418—N00I—Zn43 | 110.7 (8) | C334—C333—H333 | 118.7 |
C320—C321—C324 | 123.5 (6) | C334—C333—C332 | 122.7 (10) |
C320—C321—C322 | 119.7 (6) | C332—C333—H333 | 118.7 |
C322—C321—C324 | 116.8 (7) | N301—C305—C304 | 123.1 (7) |
C321—C320—H320 | 120.6 | N301—C305—H305 | 118.4 |
C321—C320—C319 | 118.8 (6) | C304—C305—H305 | 118.4 |
C319—C320—H320 | 120.6 | N00I—C318—C317 | 121.8 (7) |
C328—C327—C325 | 121.3 (6) | N00I—C318—H318 | 119.1 |
C328—C327—C331 | 121.8 (8) | C317—C318—H318 | 119.1 |
C331—C327—C325 | 116.9 (10) | N311—C332—C333 | 119.0 (11) |
N306—C319—C320 | 122.1 (7) | N311—C332—H332 | 120.5 |
N306—C319—H319 | 118.9 | C333—C332—H332 | 120.5 |
C320—C319—H319 | 118.9 | N305—C312—H312 | 118.4 |
N307—C324—N308 | 126.6 (6) | N305—C312—C313 | 123.2 (10) |
N307—C324—C321 | 118.3 (6) | C313—C312—H312 | 118.4 |
N308—C324—C321 | 115.1 (7) | C309—C313—H313 | 120.6 |
N309—C325—C327 | 118.2 (6) | C312—C313—C309 | 118.7 (8) |
N308—C325—N309 | 124.0 (7) | C312—C313—H313 | 120.6 |
N308—C325—C327 | 117.7 (8) | C327—C331—H331 | 123.8 |
C315—C316—C308 | 123.5 (5) | C327—C331—C330 | 112.3 (12) |
C315—C316—C317 | 116.4 (7) | C330—C331—H331 | 123.8 |
C315—C316—C417 | 115.8 (9) | N310i—Zn41—N301 | 105.0 (5) |
C317—C316—C308 | 119.3 (6) | N310i—Zn41—I402 | 117.8 (7) |
C417—C316—C308 | 117.2 (9) | N310i—Zn41—I401 | 94.8 (6) |
N304—C307—N303 | 125.3 (5) | N310i—Zn41—C330i | 29.3 (4) |
N304—C307—C309 | 117.0 (5) | N301—Zn41—I402 | 116.3 (5) |
N303—C307—C309 | 117.6 (5) | N301—Zn41—I401 | 94.5 (6) |
N307—C326—N309 | 123.8 (8) | N301—Zn41—C330i | 100.0 (6) |
N307—C326—C334 | 118.9 (7) | I402—Zn41—I401 | 124.0 (6) |
N309—C326—C334 | 117.3 (7) | I402—Zn41—C330i | 96.6 (6) |
N302—C308—C316 | 117.9 (5) | I401—Zn41—C330i | 124.0 (5) |
N304—C308—N302 | 124.6 (5) | N305—Zn42—N311ii | 97.0 (4) |
N304—C308—C316 | 117.3 (5) | N305—Zn42—I403 | 120.2 (4) |
C327—C328—H328 | 119.8 | N305—Zn42—I404 | 96.9 (3) |
C327—C328—C329 | 120.3 (7) | N311ii—Zn42—I403 | 117.3 (4) |
C329—C328—H328 | 119.8 | N311ii—Zn42—I404 | 97.2 (4) |
C311—N305—Zn32 | 127.6 (6) | I403—Zn42—I404 | 122.9 (2) |
C311—N305—Zn42 | 106.1 (7) | N310—C330—C331 | 128.1 (9) |
C312—N305—Zn32 | 113.2 (7) | N310—C330—Zn41iii | 46.3 (6) |
C312—N305—C311 | 118.6 (7) | N310—C330—H330 | 116.0 |
C312—N305—Zn42 | 135.1 (7) | C331—C330—Zn41iii | 174.4 (10) |
C301—N301—Zn31 | 114.8 (6) | C331—C330—H330 | 116.0 |
C301—N301—Zn41 | 125.6 (5) | N306—Zn43—I405 | 112.5 (4) |
C305—N301—Zn31 | 126.3 (5) | N306—Zn43—I406 | 102.6 (4) |
C305—N301—C301 | 118.2 (6) | N00I—Zn43—N306 | 97.5 (4) |
C305—N301—Zn41 | 115.2 (6) | N00I—Zn43—I405 | 111.9 (4) |
N302—C306—N303 | 125.3 (5) | N00I—Zn43—I406 | 102.8 (4) |
N302—C306—C303 | 116.9 (5) | I405—Zn43—I406 | 125.5 (4) |
N303—C306—C303 | 117.8 (5) | N306—Zn53—N00I | 95.3 (16) |
C302—C303—C306 | 122.2 (6) | N306—Zn53—I506 | 127.8 (17) |
C304—C303—C306 | 121.0 (5) | N306—Zn53—I505 | 90.3 (14) |
C304—C303—C302 | 116.7 (5) | N00I—Zn53—I506 | 119.8 (15) |
N306—C323—H323 | 118.1 | N00I—Zn53—I505 | 86.9 (13) |
N306—C323—C322 | 123.7 (7) | I505—Zn53—I506 | 126.0 (18) |
C322—C323—H323 | 118.1 | N00I—C418—H418 | 119.1 |
C335—C334—C326 | 122.5 (9) | N00I—C418—C417 | 121.8 (14) |
C333—C334—C326 | 120.0 (8) | C417—C418—H418 | 119.1 |
C333—C334—C335 | 117.5 (10) | C316—C417—H417 | 121.0 |
Zn32iv—N311—Zn42iv | 22.0 (2) | C418—C417—C316 | 118.0 (13) |
C336—N311—Zn32iv | 118.6 (8) | C418—C417—H417 | 121.0 |
C336—N311—C332 | 117.0 (11) | | |
| | | |
Zn33—N306—C319—C320 | 166.6 (4) | C328—C327—C325—N309 | −159.1 (6) |
Zn33—N306—C323—C322 | −167.0 (6) | C328—C327—C325—N308 | 22.5 (8) |
Zn33—N00I—C314—C315 | −173.7 (7) | C328—C327—C331—C330 | −1.4 (13) |
Zn33—N00I—C318—C317 | 174.1 (11) | N305—C312—C313—C309 | 4 (2) |
Zn31iii—N310—C329—C328 | 172.9 (5) | C306—N302—C308—N304 | 6.6 (11) |
Zn31iii—N310—C330—C331 | −173.3 (9) | C306—N302—C308—C316 | −179.3 (7) |
Zn31—N301—C301—C302 | −170.7 (9) | C306—N303—C307—N304 | 2.0 (11) |
Zn31—N301—C305—C304 | 168.1 (10) | C306—N303—C307—C309 | −175.4 (7) |
Zn32—N305—C311—C310 | 176.2 (8) | C306—C303—C302—C301 | −179.9 (9) |
Zn32—N305—C312—C313 | −179.1 (11) | C306—C303—C304—C305 | 178.6 (10) |
Zn32iv—N311—C336—C335 | 169.9 (10) | C303—C302—C301—N301 | 0.3 (16) |
Zn32iv—N311—C332—C333 | −170.3 (8) | C303—C304—C305—N301 | 3 (2) |
N302—C306—C303—C302 | 176.0 (8) | C323—N306—C319—C320 | −5.4 (8) |
N302—C306—C303—C304 | −4.9 (12) | C334—C335—C336—N311 | 4.5 (18) |
N306—C323—C322—C321 | −2.4 (11) | C334—C333—C332—N311 | −4.0 (17) |
N307—C326—C334—C335 | 166.0 (7) | C322—C321—C320—C319 | 1.5 (8) |
N307—C326—C334—C333 | −14.9 (10) | C322—C321—C324—N307 | 0.9 (8) |
N309—C326—C334—C335 | −11.4 (10) | C322—C321—C324—N308 | −179.0 (5) |
N309—C326—C334—C333 | 167.7 (7) | C315—C316—C308—N302 | 1.3 (11) |
N304—C307—C309—C310 | −179.7 (8) | C315—C316—C308—N304 | 175.9 (7) |
N304—C307—C309—C313 | −0.5 (12) | C315—C316—C317—C318 | 14.2 (19) |
N303—C307—C309—C310 | −2.2 (12) | C315—C316—C417—C418 | −14 (3) |
N303—C307—C309—C313 | 177.0 (9) | C314—N00I—C318—C317 | −15 (2) |
N303—C306—C303—C302 | −1.5 (12) | C314—N00I—C418—C417 | 24 (3) |
N303—C306—C303—C304 | 177.6 (9) | C302—C303—C304—C305 | −2.2 (16) |
N00I—C418—C417—C316 | −7 (3) | C329—N310—C330—C331 | −1.4 (18) |
C321—C320—C319—N306 | 1.8 (8) | C329—N310—C330—Zn41iii | 178.8 (10) |
C320—C321—C324—N307 | −179.6 (5) | C309—C310—C311—N305 | −1.4 (17) |
C320—C321—C324—N308 | 0.5 (7) | C310—C309—C313—C312 | 0.1 (17) |
C320—C321—C322—C323 | −1.3 (9) | C301—N301—C305—C304 | −1.2 (19) |
C327—C328—C329—N310 | −0.2 (11) | C335—C334—C333—C332 | 2.1 (15) |
C327—C331—C330—N310 | 1.9 (18) | C304—C303—C302—C301 | 0.9 (14) |
C319—N306—C323—C322 | 5.7 (10) | C336—N311—C332—C333 | 5.7 (16) |
C324—N307—C326—N309 | −3.1 (9) | C311—N305—C312—C313 | −7 (2) |
C324—N307—C326—C334 | 179.7 (5) | C317—C316—C308—N302 | −168.3 (14) |
C324—N308—C325—N309 | −2.3 (7) | C317—C316—C308—N304 | 6.3 (16) |
C324—N308—C325—C327 | 176.1 (5) | C317—C316—C315—C314 | −14.4 (17) |
C324—C321—C320—C319 | −178.1 (5) | C333—C334—C335—C336 | −2.0 (13) |
C324—C321—C322—C323 | 178.3 (6) | C305—N301—C301—C302 | −0.1 (17) |
C325—N309—C326—N307 | 3.2 (8) | C318—N00I—C314—C315 | 14.8 (18) |
C325—N309—C326—C334 | −179.5 (5) | C332—N311—C336—C335 | −6.4 (18) |
C325—N308—C324—N307 | 2.5 (8) | C312—N305—C311—C310 | 5.7 (17) |
C325—N308—C324—C321 | −177.6 (4) | C313—C309—C310—C311 | −1.4 (15) |
C325—C327—C328—C329 | −177.0 (6) | C331—C327—C325—N309 | 23.1 (9) |
C325—C327—C331—C330 | 176.4 (8) | C331—C327—C325—N308 | −155.4 (7) |
C316—C315—C314—N00I | −0.1 (14) | C331—C327—C328—C329 | 0.7 (11) |
C316—C317—C318—N00I | 0 (2) | Zn41iii—N310—C329—C328 | 178.7 (8) |
C307—N304—C308—N302 | −2.1 (11) | Zn41iii—N310—C330—C331 | 179.8 (11) |
C307—N304—C308—C316 | −176.3 (7) | Zn41—N301—C301—C302 | 167.7 (10) |
C307—N303—C306—N302 | 3.2 (11) | Zn41—N301—C305—C304 | −170.3 (11) |
C307—N303—C306—C303 | −179.5 (7) | Zn42—N305—C311—C310 | −177.2 (9) |
C307—C309—C310—C311 | 177.8 (9) | Zn42—N305—C312—C313 | 176.7 (10) |
C307—C309—C313—C312 | −179.2 (11) | Zn42iv—N311—C336—C335 | −170.5 (9) |
C326—N307—C324—N308 | 0.0 (8) | Zn42iv—N311—C332—C333 | 173.9 (9) |
C326—N307—C324—C321 | −179.9 (5) | C330—N310—C329—C328 | 0.5 (12) |
C326—N309—C325—N308 | −0.3 (8) | Zn43—N306—C319—C320 | 165.7 (5) |
C326—N309—C325—C327 | −178.7 (5) | Zn43—N306—C323—C322 | −164.5 (6) |
C326—C334—C335—C336 | 177.0 (8) | Zn43—N00I—C314—C315 | −163.6 (7) |
C326—C334—C333—C332 | −177.0 (9) | Zn43—N00I—C418—C417 | 171.9 (17) |
C308—N302—C306—N303 | −7.2 (11) | Zn53—N306—C319—C320 | 160.4 (19) |
C308—N302—C306—C303 | 175.5 (7) | Zn53—N306—C323—C322 | −166.2 (13) |
C308—N304—C307—N303 | −2.5 (11) | Zn53—N00I—C314—C315 | 164.6 (13) |
C308—N304—C307—C309 | 174.9 (7) | C418—N00I—C314—C315 | −20.7 (19) |
C308—C316—C315—C314 | 175.7 (8) | C417—C316—C308—N302 | 159.5 (16) |
C308—C316—C317—C318 | −175.4 (11) | C417—C316—C308—N304 | −25.9 (17) |
C308—C316—C417—C418 | −173.4 (16) | C417—C316—C315—C314 | 17.3 (19) |
Symmetry codes: (i) x+1/2, −y+3/2, z+1/2; (ii) x, −y+2, z+1/2; (iii) x−1/2, −y+3/2, z−1/2; (iv) x, −y+2, z−1/2. |
catena-[bis(mu-2,4,6-tri(pyridin-4-yl)-1,3,5-triazine)-hexaiodo-tri-zinc (4_10_24c)
top Crystal data top C36H24I6N12Zn3 | F(000) = 5856 |
Mr = 1582.18 | Dx = 1.386 Mg m−3 |
Monoclinic, C2/c | Cu Kα radiation, λ = 1.54184 Å |
a = 34.3369 (12) Å | Cell parameters from 12682 reflections |
b = 15.0656 (4) Å | θ = 2.7–66.3° |
c = 29.8140 (12) Å | µ = 20.49 mm−1 |
β = 100.460 (3)° | T = 100 K |
V = 15166.7 (9) Å3 | Block, colourless |
Z = 8 | 0.2 × 0.14 × 0.09 mm |
Data collection top Rigaku 007HF diffractometer equipped with Arc)Sec VHF Varimax confocal mirrors and a UG2 goniometer and HyPix Arc-100 detector | 13796 independent reflections |
Radiation source: Rotating anode, Rigaku 007 HF | 9615 reflections with I > 2σ(I) |
Arc)Sec VHF Varimax focusing mirrors monochromator | Rint = 0.043 |
Detector resolution: 10 pixels mm-1 | θmax = 68.3°, θmin = 2.6° |
profile data from ω–scans | h = −36→41 |
Absorption correction: analytical CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. | k = −18→18 |
Tmin = 0.058, Tmax = 0.312 | l = −35→35 |
70635 measured reflections | |
Refinement top Refinement on F2 | Primary atom site location: dual |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.065 | H-atom parameters constrained |
wR(F2) = 0.228 | w = 1/[σ2(Fo2) + (0.1328P)2 + 19.9313P] where P = (Fo2 + 2Fc2)/3 |
S = 1.10 | (Δ/σ)max < 0.001 |
13796 reflections | Δρmax = 0.71 e Å−3 |
622 parameters | Δρmin = −0.81 e Å−3 |
21 restraints | |
Special details top Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. |
Refinement. No guests or solvent were identified from the electron density map, SQUEEZE has been applied to address the residual electron density within the pore. SQUEEZE analysis indicated one void with a volume of 846 Ang**3 and an electron count of 222. This is equivalent to 4.63 cyclohexane molecules or 1.71 BBA-8,12-OMe molecules. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
I405 | 0.88716 (15) | 0.2621 (3) | 0.93846 (14) | 0.1298 (17) | 0.446 |
I406 | 0.98073 (19) | 0.3541 (5) | 0.86212 (16) | 0.152 (2) | 0.446 |
I303 | 0.6213 (2) | 0.2626 (4) | 0.5707 (2) | 0.175 (3) | 0.4844 |
I402 | 0.37532 (8) | 0.65786 (16) | 0.80721 (9) | 0.1180 (7) | 0.4781 |
Zn43 | 0.9234 (3) | 0.3803 (8) | 0.9022 (4) | 0.119 (4) | 0.446 |
I401 | 0.26912 (9) | 0.73296 (18) | 0.70597 (11) | 0.1338 (8) | 0.4781 |
I304 | 0.66037 (18) | 0.4522 (5) | 0.46659 (18) | 0.171 (2) | 0.4844 |
Zn32 | 0.6356 (2) | 0.4175 (5) | 0.5396 (3) | 0.116 (2) | 0.4844 |
Zn41 | 0.32972 (14) | 0.6384 (4) | 0.73113 (18) | 0.0977 (11) | 0.4781 |
N303 | 0.4309 (2) | 0.7777 (4) | 0.5599 (2) | 0.0952 (19) | |
N308 | 0.78080 (16) | 0.5521 (3) | 0.7243 (2) | 0.0851 (17) | |
N305 | 0.4382 (2) | 1.0244 (4) | 0.4518 (2) | 0.0894 (17) | |
N312 | 0.87991 (17) | 0.4485 (3) | 0.8595 (2) | 0.0887 (18) | |
N309 | 0.76649 (18) | 0.6887 (4) | 0.6843 (2) | 0.0898 (17) | |
N302 | 0.4653 (2) | 0.6432 (4) | 0.5828 (2) | 0.094 (2) | |
N304 | 0.48346 (19) | 0.7322 (4) | 0.5245 (2) | 0.0913 (18) | |
N310 | 0.81810 (18) | 0.6800 (3) | 0.7496 (2) | 0.0931 (19) | |
N306 | 0.5842 (3) | 0.4868 (6) | 0.5427 (4) | 0.121 (3) | |
C309 | 0.4514 (2) | 0.8736 (4) | 0.5040 (2) | 0.0802 (19) | |
C317 | 0.5208 (2) | 0.5981 (5) | 0.5480 (3) | 0.092 (2) | |
C313 | 0.4683 (2) | 0.9662 (5) | 0.4469 (3) | 0.0800 (17) | |
H313 | 0.484697 | 0.979051 | 0.425274 | 0.096* | |
C326 | 0.7944 (2) | 0.7256 (4) | 0.7167 (3) | 0.092 (2) | |
C327 | 0.8095 (2) | 0.5943 (4) | 0.7526 (3) | 0.085 (2) | |
C307 | 0.4559 (3) | 0.7872 (5) | 0.5310 (3) | 0.089 (2) | |
N311 | 0.8139 (3) | 1.0030 (4) | 0.7220 (4) | 0.129 (3) | |
C314 | 0.4749 (2) | 0.8895 (5) | 0.4729 (3) | 0.089 (2) | |
H314 | 0.495362 | 0.849234 | 0.469061 | 0.106* | |
N307 | 0.6738 (2) | 0.4709 (4) | 0.5952 (3) | 0.131 (3) | |
C335 | 0.8339 (2) | 0.5438 (4) | 0.7905 (3) | 0.083 (2) | |
C325 | 0.7620 (2) | 0.6016 (4) | 0.6898 (3) | 0.087 (2) | |
C308 | 0.4877 (3) | 0.6602 (5) | 0.5514 (3) | 0.094 (3) | |
C334 | 0.8265 (2) | 0.4555 (4) | 0.7971 (3) | 0.098 (3) | |
H334 | 0.805405 | 0.425904 | 0.777881 | 0.118* | |
C322 | 0.7317 (2) | 0.5567 (4) | 0.6566 (3) | 0.092 (2) | |
C333 | 0.8502 (2) | 0.4112 (5) | 0.8316 (3) | 0.097 (2) | |
H333 | 0.844946 | 0.350104 | 0.835818 | 0.116* | |
C306 | 0.4376 (3) | 0.7026 (5) | 0.5854 (3) | 0.093 (2) | |
C328 | 0.8011 (2) | 0.8224 (5) | 0.7172 (3) | 0.092 (2) | |
N301 | 0.3605 (4) | 0.6575 (6) | 0.6761 (4) | 0.149 (4) | |
C311 | 0.4175 (3) | 1.0069 (6) | 0.4834 (3) | 0.105 (3) | |
H311 | 0.398380 | 1.049487 | 0.488500 | 0.126* | |
C303 | 0.4116 (3) | 0.6881 (5) | 0.6169 (3) | 0.094 (2) | |
C318 | 0.5373 (3) | 0.5928 (6) | 0.5109 (4) | 0.115 (3) | |
H318 | 0.527514 | 0.628715 | 0.485110 | 0.138* | |
C321 | 0.7081 (2) | 0.6021 (6) | 0.6209 (3) | 0.107 (3) | |
H321 | 0.711543 | 0.664014 | 0.616990 | 0.129* | |
C310 | 0.4213 (3) | 0.9303 (6) | 0.5102 (3) | 0.110 (3) | |
H310 | 0.404279 | 0.918126 | 0.531238 | 0.133* | |
C319 | 0.5685 (3) | 0.5356 (6) | 0.5097 (4) | 0.114 (3) | |
H319 | 0.578885 | 0.532606 | 0.482351 | 0.137* | |
C323 | 0.7242 (3) | 0.4677 (5) | 0.6610 (4) | 0.127 (4) | |
H323 | 0.738035 | 0.434676 | 0.686058 | 0.152* | |
C320 | 0.6800 (3) | 0.5567 (5) | 0.5919 (3) | 0.125 (4) | |
H320 | 0.664045 | 0.588497 | 0.567802 | 0.150* | |
C304 | 0.4181 (4) | 0.6246 (7) | 0.6506 (4) | 0.126 (3) | |
H304 | 0.441234 | 0.588993 | 0.653619 | 0.151* | |
C302 | 0.3779 (4) | 0.7320 (7) | 0.6161 (4) | 0.132 (4) | |
H302 | 0.371982 | 0.778125 | 0.594207 | 0.159* | |
C329 | 0.7794 (3) | 0.8794 (5) | 0.6856 (4) | 0.140 (4) | |
H329 | 0.759364 | 0.857552 | 0.661972 | 0.169* | |
C324 | 0.6966 (3) | 0.4275 (6) | 0.6284 (5) | 0.165 (6) | |
H324 | 0.693602 | 0.364971 | 0.629892 | 0.197* | |
C330 | 0.7879 (4) | 0.9709 (8) | 0.6898 (6) | 0.167 (6) | |
H330 | 0.773803 | 1.010444 | 0.667875 | 0.201* | |
C336 | 0.8619 (3) | 0.5839 (5) | 0.8198 (4) | 0.146 (5) | |
H336 | 0.866618 | 0.645471 | 0.816584 | 0.176* | |
C337 | 0.8846 (3) | 0.5362 (6) | 0.8553 (4) | 0.148 (5) | |
H337 | 0.903702 | 0.566508 | 0.877002 | 0.178* | |
C305 | 0.3932 (5) | 0.6114 (7) | 0.6790 (5) | 0.151 (5) | |
H305 | 0.399225 | 0.567469 | 0.702095 | 0.181* | |
C316 | 0.5359 (4) | 0.5468 (8) | 0.5857 (5) | 0.149 (4) | |
H316 | 0.525775 | 0.547426 | 0.613254 | 0.179* | |
C301 | 0.3512 (4) | 0.7177 (7) | 0.6434 (5) | 0.133 (4) | |
H301 | 0.326902 | 0.749212 | 0.639338 | 0.159* | |
C332 | 0.8292 (4) | 0.8618 (6) | 0.7493 (4) | 0.143 (5) | |
H332 | 0.845302 | 0.826109 | 0.771590 | 0.171* | |
C331 | 0.8346 (5) | 0.9510 (6) | 0.7497 (5) | 0.180 (7) | |
H331 | 0.855029 | 0.975468 | 0.772105 | 0.216* | |
I403 | 0.6133 (2) | 0.2578 (4) | 0.5912 (3) | 0.198 (4) | 0.4678 |
Zn42 | 0.6298 (2) | 0.3990 (5) | 0.5519 (3) | 0.146 (5) | 0.4678 |
I404 | 0.65268 (19) | 0.4133 (5) | 0.4764 (2) | 0.201 (3) | 0.4678 |
I301 | 0.25179 (12) | 0.71690 (19) | 0.68020 (19) | 0.228 (2) | 0.4934 |
Zn31 | 0.3151 (2) | 0.6427 (3) | 0.7150 (2) | 0.167 (3) | 0.4934 |
I302 | 0.35266 (16) | 0.6788 (2) | 0.79531 (14) | 0.235 (2) | 0.4934 |
I305 | 0.88189 (13) | 0.2648 (2) | 0.94546 (9) | 0.0873 (7) | 0.5158 |
Zn33 | 0.92032 (19) | 0.3745 (5) | 0.90559 (18) | 0.0617 (10) | 0.5158 |
I306 | 0.97521 (11) | 0.3457 (3) | 0.86120 (8) | 0.0818 (5) | 0.5158 |
I503 | 0.5963 (4) | 0.2682 (10) | 0.6073 (4) | 0.080* | 0.0478 |
I504 | 0.6443 (5) | 0.4164 (10) | 0.4942 (5) | 0.080* | 0.0478 |
Zn52 | 0.6191 (12) | 0.396 (3) | 0.5660 (13) | 0.080* | 0.0478 |
I501 | 0.2406 (6) | 0.6980 (15) | 0.6445 (6) | 0.080* | 0.0285 |
I502 | 0.3190 (5) | 0.7038 (14) | 0.7761 (6) | 0.080* | 0.0285 |
Zn51 | 0.3033 (14) | 0.647 (4) | 0.6911 (14) | 0.080* | 0.0285 |
C315 | 0.5697 (4) | 0.4907 (8) | 0.5783 (6) | 0.150 (5) | |
H315 | 0.581602 | 0.454221 | 0.603026 | 0.181* | |
I505 | 0.8607 (5) | 0.2796 (10) | 0.9557 (5) | 0.080* | 0.0381 |
I506 | 0.9690 (6) | 0.3440 (14) | 0.8857 (7) | 0.080* | 0.0381 |
Zn53 | 0.9082 (14) | 0.378 (4) | 0.9194 (18) | 0.080* | 0.0381 |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
I405 | 0.111 (2) | 0.0504 (11) | 0.202 (4) | 0.0000 (11) | −0.041 (2) | 0.0076 (18) |
I406 | 0.149 (4) | 0.120 (3) | 0.160 (3) | 0.050 (3) | −0.045 (2) | −0.008 (2) |
I303 | 0.150 (3) | 0.0634 (12) | 0.250 (4) | 0.0038 (16) | −0.126 (3) | −0.0180 (18) |
I402 | 0.1695 (16) | 0.0603 (7) | 0.1131 (9) | −0.0146 (8) | −0.0038 (10) | −0.0091 (6) |
Zn43 | 0.117 (6) | 0.051 (3) | 0.156 (7) | 0.011 (3) | −0.061 (4) | −0.005 (3) |
I401 | 0.1421 (16) | 0.0548 (8) | 0.201 (2) | 0.0194 (8) | 0.0226 (13) | 0.0306 (9) |
I304 | 0.114 (2) | 0.231 (5) | 0.1494 (19) | 0.017 (2) | −0.0273 (14) | −0.098 (3) |
Zn32 | 0.099 (3) | 0.074 (3) | 0.151 (3) | 0.017 (2) | −0.046 (2) | −0.037 (3) |
Zn41 | 0.1195 (19) | 0.0388 (13) | 0.124 (2) | −0.0057 (12) | −0.0060 (17) | 0.0085 (13) |
N303 | 0.096 (4) | 0.071 (4) | 0.103 (4) | −0.001 (3) | −0.024 (4) | 0.009 (3) |
N308 | 0.072 (3) | 0.036 (2) | 0.129 (4) | 0.003 (2) | −0.031 (3) | −0.004 (3) |
N305 | 0.101 (4) | 0.064 (3) | 0.090 (4) | 0.009 (3) | −0.017 (3) | 0.006 (3) |
N312 | 0.081 (3) | 0.044 (3) | 0.122 (4) | 0.001 (2) | −0.031 (3) | −0.010 (3) |
N309 | 0.093 (4) | 0.043 (3) | 0.118 (4) | 0.009 (3) | −0.023 (3) | 0.002 (3) |
N302 | 0.101 (4) | 0.062 (3) | 0.099 (4) | −0.008 (3) | −0.039 (4) | 0.006 (3) |
N304 | 0.089 (4) | 0.061 (3) | 0.105 (4) | 0.002 (3) | −0.032 (3) | 0.003 (3) |
N310 | 0.088 (4) | 0.039 (2) | 0.132 (5) | 0.001 (2) | −0.034 (3) | −0.003 (3) |
N306 | 0.104 (6) | 0.099 (6) | 0.139 (6) | −0.004 (4) | −0.041 (5) | −0.007 (5) |
C309 | 0.087 (4) | 0.057 (4) | 0.082 (4) | 0.006 (3) | −0.025 (4) | 0.000 (3) |
C317 | 0.087 (5) | 0.058 (4) | 0.107 (5) | −0.002 (3) | −0.042 (4) | 0.000 (4) |
C313 | 0.066 (4) | 0.067 (4) | 0.097 (4) | 0.007 (3) | −0.012 (3) | 0.006 (3) |
C326 | 0.077 (4) | 0.049 (3) | 0.131 (6) | 0.004 (3) | −0.029 (4) | 0.004 (3) |
C327 | 0.080 (4) | 0.042 (3) | 0.115 (5) | 0.002 (3) | −0.028 (4) | −0.002 (3) |
C307 | 0.091 (5) | 0.065 (4) | 0.096 (5) | 0.004 (4) | −0.022 (4) | 0.006 (4) |
N311 | 0.155 (8) | 0.040 (3) | 0.178 (8) | −0.015 (4) | −0.004 (6) | −0.011 (4) |
C314 | 0.092 (5) | 0.054 (4) | 0.100 (5) | 0.002 (3) | −0.034 (4) | −0.001 (3) |
N307 | 0.099 (4) | 0.056 (3) | 0.199 (7) | 0.025 (3) | −0.079 (5) | −0.035 (4) |
C335 | 0.076 (4) | 0.043 (3) | 0.112 (5) | 0.003 (3) | −0.028 (3) | −0.003 (3) |
C325 | 0.075 (4) | 0.047 (3) | 0.124 (5) | 0.007 (3) | −0.022 (4) | −0.005 (3) |
C308 | 0.099 (5) | 0.054 (4) | 0.106 (5) | 0.000 (4) | −0.045 (5) | 0.011 (4) |
C334 | 0.101 (5) | 0.041 (3) | 0.126 (6) | −0.002 (3) | −0.050 (4) | −0.007 (3) |
C322 | 0.086 (4) | 0.040 (3) | 0.125 (5) | 0.013 (3) | −0.043 (4) | −0.006 (3) |
C333 | 0.106 (5) | 0.051 (3) | 0.112 (5) | 0.000 (3) | −0.036 (4) | 0.010 (3) |
C306 | 0.098 (5) | 0.062 (4) | 0.102 (5) | −0.002 (4) | −0.025 (4) | 0.008 (4) |
C328 | 0.096 (5) | 0.050 (3) | 0.120 (6) | 0.004 (3) | −0.008 (4) | 0.001 (4) |
N301 | 0.209 (11) | 0.063 (5) | 0.187 (9) | −0.035 (6) | 0.067 (8) | −0.010 (5) |
C311 | 0.106 (6) | 0.084 (5) | 0.122 (6) | 0.035 (5) | 0.014 (5) | 0.016 (5) |
C303 | 0.104 (6) | 0.066 (4) | 0.101 (5) | 0.007 (4) | −0.011 (5) | −0.001 (4) |
C318 | 0.114 (6) | 0.068 (5) | 0.135 (7) | 0.020 (4) | −0.051 (6) | −0.012 (5) |
C321 | 0.096 (5) | 0.067 (4) | 0.136 (6) | 0.008 (4) | −0.041 (5) | −0.008 (4) |
C310 | 0.112 (6) | 0.100 (6) | 0.116 (6) | 0.033 (5) | 0.009 (5) | 0.013 (5) |
C319 | 0.100 (5) | 0.068 (4) | 0.150 (7) | 0.017 (4) | −0.044 (5) | −0.007 (5) |
C323 | 0.112 (6) | 0.047 (4) | 0.180 (8) | 0.008 (4) | −0.082 (6) | 0.001 (4) |
C320 | 0.131 (7) | 0.060 (4) | 0.147 (7) | 0.035 (4) | −0.076 (6) | −0.023 (4) |
C304 | 0.133 (8) | 0.094 (7) | 0.159 (9) | 0.007 (6) | 0.048 (8) | 0.037 (6) |
C302 | 0.175 (11) | 0.080 (6) | 0.144 (8) | 0.014 (7) | 0.034 (8) | 0.031 (6) |
C329 | 0.146 (8) | 0.039 (4) | 0.205 (11) | −0.001 (4) | −0.052 (8) | 0.021 (5) |
C324 | 0.145 (8) | 0.052 (4) | 0.238 (12) | 0.008 (5) | −0.119 (9) | −0.007 (6) |
C330 | 0.146 (10) | 0.075 (7) | 0.271 (17) | 0.040 (7) | 0.013 (11) | 0.058 (9) |
C336 | 0.142 (7) | 0.044 (4) | 0.202 (10) | −0.006 (4) | −0.107 (7) | 0.019 (5) |
C337 | 0.142 (8) | 0.056 (4) | 0.197 (10) | −0.001 (5) | −0.101 (8) | 0.006 (5) |
C305 | 0.224 (15) | 0.073 (6) | 0.149 (9) | 0.044 (8) | 0.020 (10) | 0.017 (6) |
C316 | 0.137 (8) | 0.105 (7) | 0.184 (10) | 0.043 (7) | −0.029 (8) | 0.048 (7) |
C301 | 0.143 (9) | 0.077 (6) | 0.187 (11) | 0.028 (6) | 0.055 (9) | 0.027 (7) |
C332 | 0.203 (12) | 0.053 (4) | 0.141 (8) | −0.017 (6) | −0.051 (8) | 0.012 (5) |
C331 | 0.279 (18) | 0.046 (5) | 0.181 (11) | −0.042 (7) | −0.047 (11) | 0.008 (6) |
I403 | 0.150 (3) | 0.0590 (12) | 0.328 (9) | −0.0029 (14) | −0.104 (5) | −0.018 (3) |
Zn42 | 0.098 (4) | 0.060 (2) | 0.231 (9) | 0.017 (3) | −0.099 (5) | −0.026 (4) |
I404 | 0.107 (3) | 0.235 (6) | 0.232 (5) | 0.033 (3) | −0.048 (3) | −0.139 (4) |
I301 | 0.252 (4) | 0.0760 (17) | 0.407 (6) | 0.070 (2) | 0.197 (5) | 0.095 (3) |
Zn31 | 0.283 (9) | 0.0407 (15) | 0.201 (7) | −0.001 (4) | 0.109 (7) | 0.003 (4) |
I302 | 0.396 (6) | 0.108 (2) | 0.236 (4) | −0.122 (3) | 0.147 (4) | −0.080 (2) |
I305 | 0.1126 (15) | 0.0590 (10) | 0.0892 (8) | −0.0174 (9) | 0.0154 (9) | −0.0048 (6) |
Zn33 | 0.067 (2) | 0.048 (2) | 0.0621 (13) | −0.0018 (14) | −0.0083 (12) | −0.0022 (12) |
I306 | 0.0825 (8) | 0.0880 (11) | 0.0708 (9) | 0.0172 (7) | 0.0026 (7) | 0.0071 (7) |
C315 | 0.115 (8) | 0.093 (7) | 0.210 (13) | 0.035 (6) | −0.060 (9) | 0.035 (9) |
Geometric parameters (Å, º) top I405—Zn43 | 2.525 (10) | C334—H334 | 0.9500 |
I406—Zn43 | 2.513 (10) | C334—C333 | 1.365 (9) |
I303—Zn32 | 2.592 (9) | C322—C321 | 1.395 (10) |
I402—Zn41 | 2.528 (5) | C322—C323 | 1.375 (10) |
Zn43—N305i | 2.059 (14) | C333—H333 | 0.9500 |
Zn43—N312 | 2.051 (10) | C306—C303 | 1.424 (12) |
I401—Zn41 | 2.521 (5) | C328—C329 | 1.387 (11) |
I304—Zn32 | 2.531 (9) | C328—C332 | 1.366 (12) |
Zn32—N306 | 2.069 (12) | N301—C305 | 1.311 (17) |
Zn32—N307 | 2.079 (9) | N301—C301 | 1.327 (15) |
Zn41—N311ii | 2.115 (9) | N301—Zn31 | 2.117 (12) |
Zn41—N301 | 2.127 (12) | N301—Zn51 | 2.10 (5) |
N303—C307 | 1.328 (11) | C311—H311 | 0.9500 |
N303—C306 | 1.360 (10) | C311—C310 | 1.395 (12) |
N308—C327 | 1.334 (8) | C311—Zn53iii | 2.55 (6) |
N308—C325 | 1.337 (9) | C303—C304 | 1.377 (13) |
N305—C313 | 1.383 (10) | C303—C302 | 1.332 (15) |
N305—C311 | 1.304 (11) | C318—H318 | 0.9500 |
N305—Zn33iii | 2.071 (9) | C318—C319 | 1.380 (13) |
N305—Zn53iii | 1.95 (6) | C321—H321 | 0.9500 |
N312—C333 | 1.320 (9) | C321—C320 | 1.357 (11) |
N312—C337 | 1.340 (10) | C310—H310 | 0.9500 |
N312—Zn33 | 2.088 (8) | C319—H319 | 0.9500 |
N312—Zn53 | 2.15 (5) | C323—H323 | 0.9500 |
N309—C326 | 1.351 (9) | C323—C324 | 1.369 (11) |
N309—C325 | 1.336 (9) | C320—H320 | 0.9500 |
N302—C308 | 1.339 (12) | C304—H304 | 0.9500 |
N302—C306 | 1.319 (11) | C304—C305 | 1.322 (17) |
N304—C307 | 1.299 (11) | C302—H302 | 0.9500 |
N304—C308 | 1.342 (9) | C302—C301 | 1.345 (15) |
N310—C326 | 1.343 (9) | C329—H329 | 0.9500 |
N310—C327 | 1.332 (8) | C329—C330 | 1.410 (15) |
N306—C319 | 1.266 (12) | C324—H324 | 0.9500 |
N306—Zn42 | 2.030 (12) | C330—H330 | 0.9500 |
N306—Zn52 | 1.86 (5) | C336—H336 | 0.9500 |
N306—C315 | 1.253 (17) | C336—C337 | 1.395 (11) |
C309—C307 | 1.523 (10) | C337—H337 | 0.9500 |
C309—C314 | 1.356 (11) | C305—H305 | 0.9500 |
C309—C310 | 1.381 (11) | C316—H316 | 0.9500 |
C317—C308 | 1.491 (12) | C316—C315 | 1.484 (19) |
C317—C318 | 1.333 (14) | C301—H301 | 0.9500 |
C317—C316 | 1.385 (12) | C332—H332 | 0.9500 |
C313—H313 | 0.9500 | C332—C331 | 1.356 (12) |
C313—C314 | 1.388 (10) | C331—H331 | 0.9500 |
C326—C328 | 1.476 (9) | I403—Zn42 | 2.541 (9) |
C327—C335 | 1.489 (9) | Zn42—I404 | 2.524 (10) |
N311—C330 | 1.281 (17) | I301—Zn31 | 2.496 (8) |
N311—C331 | 1.261 (15) | Zn31—I302 | 2.565 (8) |
N311—Zn31iv | 2.116 (9) | I305—Zn33 | 2.541 (6) |
N311—Zn51iv | 2.35 (6) | Zn33—I306 | 2.529 (6) |
C314—H314 | 0.9500 | I503—Zn52 | 2.49 (5) |
N307—C320 | 1.316 (11) | I504—Zn52 | 2.47 (4) |
N307—C324 | 1.318 (11) | I501—Zn51 | 2.46 (5) |
N307—Zn42 | 2.103 (9) | I502—Zn51 | 2.64 (5) |
N307—Zn52 | 2.23 (5) | C315—H315 | 0.9500 |
C335—C334 | 1.373 (9) | I505—Zn53 | 2.58 (5) |
C335—C336 | 1.322 (10) | I506—Zn53 | 2.53 (5) |
C325—C322 | 1.466 (9) | | |
| | | |
I406—Zn43—I405 | 125.6 (5) | C305—N301—Zn51 | 140.3 (18) |
N305i—Zn43—I405 | 105.1 (5) | C301—N301—Zn41 | 125.0 (10) |
N305i—Zn43—I406 | 109.8 (5) | C301—N301—Zn31 | 111.9 (10) |
N312—Zn43—I405 | 105.0 (4) | C301—N301—Zn51 | 95.8 (17) |
N312—Zn43—I406 | 109.2 (5) | N305—C311—H311 | 117.5 |
N312—Zn43—N305i | 98.8 (5) | N305—C311—C310 | 125.0 (8) |
I304—Zn32—I303 | 127.5 (4) | N305—C311—Zn53iii | 48.3 (12) |
N306—Zn32—I303 | 102.6 (5) | C310—C311—H311 | 117.5 |
N306—Zn32—I304 | 110.9 (5) | C310—C311—Zn53iii | 167.0 (14) |
N306—Zn32—N307 | 101.0 (4) | Zn53iii—C311—H311 | 70.5 |
N307—Zn32—I303 | 101.3 (4) | C304—C303—C306 | 123.5 (9) |
N307—Zn32—I304 | 110.1 (5) | C302—C303—C306 | 124.1 (8) |
I401—Zn41—I402 | 123.0 (3) | C302—C303—C304 | 112.4 (10) |
N311ii—Zn41—I402 | 109.2 (4) | C317—C318—H318 | 119.8 |
N311ii—Zn41—I401 | 109.2 (4) | C317—C318—C319 | 120.4 (10) |
N311ii—Zn41—N301 | 100.5 (4) | C319—C318—H318 | 119.8 |
N301—Zn41—I402 | 111.3 (4) | C322—C321—H321 | 120.5 |
N301—Zn41—I401 | 101.1 (4) | C320—C321—C322 | 119.1 (8) |
C307—N303—C306 | 112.9 (8) | C320—C321—H321 | 120.5 |
C327—N308—C325 | 114.7 (5) | C309—C310—C311 | 115.5 (9) |
Zn43iii—N305—Zn33iii | 5.0 (4) | C309—C310—H310 | 122.3 |
C313—N305—Zn43iii | 117.2 (6) | C311—C310—H310 | 122.3 |
C313—N305—Zn33iii | 122.1 (6) | N306—C319—C318 | 124.5 (12) |
C313—N305—Zn53iii | 139.7 (16) | N306—C319—H319 | 117.8 |
C311—N305—Zn43iii | 124.3 (6) | C318—C319—H319 | 117.8 |
C311—N305—C313 | 117.7 (6) | C322—C323—H323 | 120.6 |
C311—N305—Zn33iii | 119.6 (6) | C324—C323—C322 | 118.7 (8) |
C311—N305—Zn53iii | 101.7 (15) | C324—C323—H323 | 120.6 |
C333—N312—Zn43 | 124.7 (6) | N307—C320—C321 | 123.5 (7) |
C333—N312—C337 | 117.0 (6) | N307—C320—H320 | 118.2 |
C333—N312—Zn33 | 122.2 (5) | C321—C320—H320 | 118.2 |
C333—N312—Zn53 | 119.6 (16) | C303—C304—H304 | 118.8 |
C337—N312—Zn43 | 117.7 (6) | C305—C304—C303 | 122.4 (11) |
C337—N312—Zn33 | 120.7 (5) | C305—C304—H304 | 118.8 |
C337—N312—Zn53 | 121.3 (17) | C303—C302—H302 | 116.8 |
C325—N309—C326 | 113.5 (6) | C303—C302—C301 | 126.5 (10) |
C306—N302—C308 | 115.0 (7) | C301—C302—H302 | 116.8 |
C307—N304—C308 | 115.4 (8) | C328—C329—H329 | 121.1 |
C327—N310—C326 | 115.6 (6) | C328—C329—C330 | 117.9 (10) |
C319—N306—Zn32 | 120.4 (10) | C330—C329—H329 | 121.1 |
C319—N306—Zn42 | 133.9 (10) | N307—C324—C323 | 123.6 (8) |
C319—N306—Zn52 | 150.2 (15) | N307—C324—H324 | 118.2 |
C315—N306—Zn32 | 122.2 (8) | C323—C324—H324 | 118.2 |
C315—N306—C319 | 116.9 (11) | N311—C330—C329 | 122.7 (11) |
C315—N306—Zn42 | 109.2 (8) | N311—C330—H330 | 118.6 |
C315—N306—Zn52 | 92.6 (13) | C329—C330—H330 | 118.6 |
C314—C309—C307 | 119.8 (7) | C335—C336—H336 | 119.8 |
C314—C309—C310 | 122.3 (7) | C335—C336—C337 | 120.4 (7) |
C310—C309—C307 | 117.7 (9) | C337—C336—H336 | 119.8 |
C318—C317—C308 | 122.6 (7) | N312—C337—C336 | 121.2 (7) |
C318—C317—C316 | 119.1 (10) | N312—C337—H337 | 119.4 |
C316—C317—C308 | 118.2 (10) | C336—C337—H337 | 119.4 |
N305—C313—H313 | 119.4 | N301—C305—C304 | 121.5 (11) |
N305—C313—C314 | 121.2 (8) | N301—C305—H305 | 119.2 |
C314—C313—H313 | 119.4 | C304—C305—H305 | 119.2 |
N309—C326—C328 | 120.1 (6) | C317—C316—H316 | 123.7 |
N310—C326—N309 | 124.6 (6) | C317—C316—C315 | 112.7 (13) |
N310—C326—C328 | 115.3 (6) | C315—C316—H316 | 123.7 |
N308—C327—C335 | 119.0 (5) | N301—C301—C302 | 117.1 (11) |
N310—C327—N308 | 124.6 (6) | N301—C301—H301 | 121.5 |
N310—C327—C335 | 116.4 (5) | C302—C301—H301 | 121.5 |
N303—C307—C309 | 114.8 (7) | C328—C332—H332 | 119.5 |
N304—C307—N303 | 127.0 (7) | C331—C332—C328 | 121.0 (10) |
N304—C307—C309 | 118.2 (9) | C331—C332—H332 | 119.5 |
Zn41iv—N311—Zn31iv | 17.2 (2) | N311—C331—C332 | 123.4 (12) |
Zn41iv—N311—Zn51iv | 35.1 (12) | N311—C331—H331 | 118.3 |
C330—N311—Zn41iv | 126.0 (8) | C332—C331—H331 | 118.3 |
C330—N311—Zn31iv | 108.9 (8) | N306—Zn42—N307 | 101.5 (4) |
C330—N311—Zn51iv | 90.9 (13) | N306—Zn42—I403 | 112.2 (5) |
C331—N311—Zn41iv | 114.5 (8) | N306—Zn42—I404 | 100.4 (5) |
C331—N311—C330 | 119.3 (8) | N307—Zn42—I403 | 110.1 (4) |
C331—N311—Zn31iv | 131.8 (8) | N307—Zn42—I404 | 101.3 (5) |
C331—N311—Zn51iv | 149.1 (14) | I404—Zn42—I403 | 127.9 (4) |
C309—C314—C313 | 118.1 (7) | N311ii—Zn31—N301 | 100.8 (5) |
C309—C314—H314 | 120.9 | N311ii—Zn31—I301 | 117.2 (4) |
C313—C314—H314 | 120.9 | N311ii—Zn31—I302 | 97.6 (4) |
C320—N307—Zn32 | 114.0 (6) | N301—Zn31—I301 | 113.4 (5) |
C320—N307—C324 | 117.5 (7) | N301—Zn31—I302 | 101.2 (4) |
C320—N307—Zn42 | 124.6 (6) | I301—Zn31—I302 | 123.0 (3) |
C320—N307—Zn52 | 127.1 (13) | N305i—Zn33—N312 | 97.3 (4) |
C324—N307—Zn32 | 127.5 (6) | N305i—Zn33—I305 | 106.5 (3) |
C324—N307—Zn42 | 117.9 (6) | N305i—Zn33—I306 | 108.4 (4) |
C324—N307—Zn52 | 112.7 (13) | N312—Zn33—I305 | 108.4 (3) |
C334—C335—C327 | 120.7 (6) | N312—Zn33—I306 | 102.5 (3) |
C336—C335—C327 | 120.6 (6) | I306—Zn33—I305 | 129.2 (3) |
C336—C335—C334 | 118.6 (7) | N306—Zn52—N307 | 103 (2) |
N308—C325—C322 | 116.5 (6) | N306—Zn52—I503 | 120.8 (19) |
N309—C325—N308 | 126.3 (6) | N306—Zn52—I504 | 83.7 (15) |
N309—C325—C322 | 117.0 (6) | N307—Zn52—I503 | 121.1 (18) |
N302—C308—N304 | 124.0 (8) | N307—Zn52—I504 | 82.7 (13) |
N302—C308—C317 | 118.0 (7) | I504—Zn52—I503 | 136 (2) |
N304—C308—C317 | 117.9 (9) | N311ii—Zn51—I501 | 125 (2) |
C335—C334—H334 | 120.6 | N311ii—Zn51—I502 | 86.1 (15) |
C333—C334—C335 | 118.8 (6) | N301—Zn51—N311ii | 94 (2) |
C333—C334—H334 | 120.6 | N301—Zn51—I501 | 128 (2) |
C321—C322—C325 | 122.2 (6) | N301—Zn51—I502 | 98.2 (18) |
C323—C322—C325 | 120.5 (6) | I501—Zn51—I502 | 116 (2) |
C323—C322—C321 | 117.3 (6) | N306—C315—C316 | 126.4 (11) |
N312—C333—C334 | 123.6 (7) | N306—C315—H315 | 116.8 |
N312—C333—H333 | 118.2 | C316—C315—H315 | 116.8 |
C334—C333—H333 | 118.2 | N305i—Zn53—N312 | 99 (2) |
N303—C306—C303 | 115.7 (8) | N305i—Zn53—C311i | 30.0 (9) |
N302—C306—N303 | 125.6 (9) | N305i—Zn53—I505 | 123 (2) |
N302—C306—C303 | 118.6 (7) | N305i—Zn53—I506 | 87.2 (18) |
C329—C328—C326 | 122.8 (7) | N312—Zn53—C311i | 105 (2) |
C332—C328—C326 | 121.6 (7) | N312—Zn53—I505 | 114 (2) |
C332—C328—C329 | 115.5 (7) | N312—Zn53—I506 | 93.0 (19) |
C305—N301—Zn41 | 114.6 (10) | C311i—Zn53—I505 | 94.5 (17) |
C305—N301—C301 | 119.9 (11) | I506—Zn53—I505 | 133 (2) |
C305—N301—Zn31 | 128.0 (10) | | |
| | | |
Zn43iii—N305—C313—C314 | −166.7 (6) | C322—C321—C320—N307 | −0.4 (18) |
Zn43iii—N305—C311—C310 | 163.8 (8) | C322—C323—C324—N307 | −7 (2) |
Zn43—N312—C333—C334 | −165.8 (8) | C333—N312—C337—C336 | −7.1 (18) |
Zn43—N312—C337—C336 | 164.8 (11) | C306—N303—C307—N304 | 2.7 (11) |
Zn32—N306—C319—C318 | −171.3 (7) | C306—N303—C307—C309 | −176.0 (6) |
Zn32—N306—C315—C316 | 172.3 (10) | C306—N302—C308—N304 | 0.9 (10) |
Zn32—N307—C320—C321 | −170.3 (9) | C306—N302—C308—C317 | 177.3 (6) |
Zn32—N307—C324—C323 | 172.2 (11) | C306—C303—C304—C305 | −178.8 (11) |
Zn41iv—N311—C330—C329 | 179.1 (11) | C306—C303—C302—C301 | 176.0 (11) |
Zn41iv—N311—C331—C332 | −179.6 (14) | C328—C329—C330—N311 | −2 (2) |
Zn41—N301—C305—C304 | −171.2 (11) | C328—C332—C331—N311 | 2 (3) |
Zn41—N301—C301—C302 | 167.9 (9) | C311—N305—C313—C314 | 3.3 (10) |
N303—C306—C303—C304 | −168.4 (9) | C303—C304—C305—N301 | 1 (2) |
N303—C306—C303—C302 | 14.0 (12) | C303—C302—C301—N301 | 4 (2) |
N308—C327—C335—C334 | −1.4 (13) | C318—C317—C308—N302 | 160.1 (7) |
N308—C327—C335—C336 | −178.4 (10) | C318—C317—C308—N304 | −23.3 (10) |
N308—C325—C322—C321 | 175.5 (9) | C318—C317—C316—C315 | −0.4 (15) |
N308—C325—C322—C323 | −1.7 (13) | C321—C322—C323—C324 | 4.9 (17) |
N305—C313—C314—C309 | −1.0 (10) | C310—C309—C307—N303 | −3.1 (10) |
N305—C311—C310—C309 | 4.8 (15) | C310—C309—C307—N304 | 178.1 (7) |
N309—C326—C328—C329 | 0.8 (15) | C310—C309—C314—C313 | 0.5 (10) |
N309—C326—C328—C332 | −179.7 (10) | C319—N306—Zn52—N307 | 94 (3) |
N309—C325—C322—C321 | −0.4 (13) | C319—N306—Zn52—I503 | −128 (2) |
N309—C325—C322—C323 | −177.5 (9) | C319—N306—Zn52—I504 | 13 (4) |
N302—C306—C303—C304 | 12.3 (13) | C319—N306—C315—C316 | 0 (2) |
N302—C306—C303—C302 | −165.3 (9) | C323—C322—C321—C320 | −1.7 (15) |
N310—C326—C328—C329 | 179.9 (10) | C320—N307—C324—C323 | 4 (2) |
N310—C326—C328—C332 | −0.6 (15) | C304—C303—C302—C301 | −1.8 (17) |
N310—C327—C335—C334 | 178.4 (8) | C302—C303—C304—C305 | −1.0 (17) |
N310—C327—C335—C336 | 1.3 (14) | C329—C328—C332—C331 | 1 (2) |
C317—C318—C319—N306 | −1.8 (14) | C324—N307—C320—C321 | −0.7 (19) |
C317—C316—C315—N306 | −0.5 (19) | C330—N311—C331—C332 | −4 (3) |
C313—N305—C311—C310 | −5.3 (13) | C336—C335—C334—C333 | −4.4 (15) |
C313—N305—C311—Zn53iii | −171.1 (17) | C337—N312—C333—C334 | 5.5 (15) |
C326—N309—C325—N308 | 3.4 (12) | C305—N301—C301—C302 | −4.0 (19) |
C326—N309—C325—C322 | 178.8 (8) | C316—C317—C308—N302 | −22.7 (11) |
C326—N310—C327—N308 | 3.2 (13) | C316—C317—C308—N304 | 153.9 (8) |
C326—N310—C327—C335 | −176.5 (8) | C316—C317—C318—C319 | 1.4 (13) |
C326—C328—C329—C330 | 179.0 (11) | C301—N301—C305—C304 | 2 (2) |
C326—C328—C332—C331 | −178.9 (13) | C332—C328—C329—C330 | −0.6 (18) |
C327—N308—C325—N309 | −7.6 (12) | C331—N311—C330—C329 | 4 (2) |
C327—N308—C325—C322 | 177.0 (7) | Zn42—N306—C319—C318 | −178.9 (8) |
C327—N310—C326—N309 | −8.0 (13) | Zn42—N306—C315—C316 | −179.9 (11) |
C327—N310—C326—C328 | 172.9 (8) | Zn42—N307—C320—C321 | 178.3 (9) |
C327—C335—C334—C333 | 178.5 (8) | Zn42—N307—C324—C323 | −174.8 (12) |
C327—C335—C336—C337 | 179.8 (11) | Zn31iv—N311—C330—C329 | −178.6 (12) |
C307—N303—C306—N302 | −0.5 (10) | Zn31iv—N311—C331—C332 | 179.4 (12) |
C307—N303—C306—C303 | −179.7 (6) | Zn31—N301—C305—C304 | 176.1 (10) |
C307—N304—C308—N302 | 1.0 (10) | Zn31—N301—C301—C302 | −179.4 (10) |
C307—N304—C308—C317 | −175.5 (6) | Zn33iii—N305—C313—C314 | −167.8 (5) |
C307—C309—C314—C313 | 176.0 (6) | Zn33iii—N305—C311—C310 | 166.0 (8) |
C307—C309—C310—C311 | −177.7 (8) | Zn33—N312—C333—C334 | −170.8 (8) |
C314—C309—C307—N303 | −178.7 (6) | Zn33—N312—C337—C336 | 169.2 (11) |
C314—C309—C307—N304 | 2.4 (10) | Zn52—N306—C319—C318 | 172 (3) |
C314—C309—C310—C311 | −2.1 (12) | Zn52—N306—C315—C316 | −175.4 (19) |
C335—C334—C333—N312 | 0.2 (15) | Zn52—N307—C320—C321 | 159.0 (14) |
C335—C336—C337—N312 | 3 (2) | Zn52—N307—C324—C323 | −158.3 (16) |
C325—N308—C327—N310 | 3.9 (12) | Zn51iv—N311—C330—C329 | 177.2 (18) |
C325—N308—C327—C335 | −176.3 (7) | Zn51iv—N311—C331—C332 | −170 (3) |
C325—N309—C326—N310 | 4.9 (13) | Zn51—N301—C305—C304 | 153 (2) |
C325—N309—C326—C328 | −176.0 (8) | Zn51—N301—C301—C302 | −166.0 (18) |
C325—C322—C321—C320 | −178.9 (9) | C315—N306—C319—C318 | 0.9 (16) |
C325—C322—C323—C324 | −177.8 (11) | C315—N306—Zn52—N307 | −94.1 (14) |
C308—N302—C306—N303 | −1.2 (10) | C315—N306—Zn52—I503 | 44 (2) |
C308—N302—C306—C303 | 178.0 (6) | C315—N306—Zn52—I504 | −175.2 (12) |
C308—N304—C307—N303 | −3.0 (11) | Zn53iii—N305—C313—C314 | −163 (2) |
C308—N304—C307—C309 | 175.7 (6) | Zn53iii—N305—C311—C310 | 165.7 (17) |
C308—C317—C318—C319 | 178.6 (7) | Zn53—N312—C333—C334 | 169.3 (17) |
C308—C317—C316—C315 | −177.7 (9) | Zn53—N312—C337—C336 | −170.6 (18) |
C334—C335—C336—C337 | 2.7 (18) | Zn53iii—C311—C310—C309 | 59 (6) |
Symmetry codes: (i) x+1/2, −y+3/2, z+1/2; (ii) x−1/2, y−1/2, z; (iii) x−1/2, −y+3/2, z−1/2; (iv) x+1/2, y+1/2, z. |
catena-[bis(mu-2,4,6-tri(pyridin-4-yl)-1,3,5-triazine)-hexaiodo-tri-zinc (4_10_96a)
top Crystal data top C36H24I6N12Zn3 | F(000) = 5856 |
Mr = 1582.18 | Dx = 1.362 Mg m−3 |
Monoclinic, C2/c | Cu Kα radiation, λ = 1.54184 Å |
a = 34.4940 (13) Å | Cell parameters from 11766 reflections |
b = 15.0307 (3) Å | θ = 3.4–64.9° |
c = 30.3347 (13) Å | µ = 20.13 mm−1 |
β = 101.054 (4)° | T = 100 K |
V = 15435.8 (10) Å3 | Block, colourless |
Z = 8 | 0.12 × 0.12 × 0.07 mm |
Data collection top Rigaku 007HF diffractometer equipped with Arc)Sec VHF Varimax confocal mirrors and a UG2 goniometer and HyPix Arc-100 detector | 14036 independent reflections |
Radiation source: Rotating anode, Rigaku 007 HF | 8636 reflections with I > 2σ(I) |
Arc)Sec VHF Varimax focusing mirrors monochromator | Rint = 0.050 |
Detector resolution: 10 pixels mm-1 | θmax = 68.3°, θmin = 2.6° |
profile data from ω–scans | h = −40→41 |
Absorption correction: gaussian CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022) Numerical absorption correction based on gaussian integration over a multifaceted crystal model Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. | k = −16→17 |
Tmin = 0.183, Tmax = 0.439 | l = −35→36 |
69226 measured reflections | |
Refinement top Refinement on F2 | Primary atom site location: dual |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.084 | H-atom parameters constrained |
wR(F2) = 0.295 | w = 1/[σ2(Fo2) + (0.1612P)2 + 42.9882P] where P = (Fo2 + 2Fc2)/3 |
S = 1.09 | (Δ/σ)max < 0.001 |
14036 reflections | Δρmax = 1.03 e Å−3 |
617 parameters | Δρmin = −0.67 e Å−3 |
32 restraints | |
Special details top Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. |
Refinement. No guests or solvent were identified from the electron density map, SQUEEZE has been applied to address the residual electron density within the pore. SQUEEZE analysis indicated one void with a volume of 906 Ang**3 and an electron count of 238. This is equivalent to 4.96 cyclohexane molecules or 1.83 BBA-8,12-OMe molecules. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
I306 | 0.97664 (9) | 0.3511 (2) | 0.86572 (6) | 0.0921 (8) | 0.4964 |
I305 | 0.8796 (2) | 0.2691 (3) | 0.9388 (2) | 0.219 (3) | 0.4964 |
I403 | 0.6105 (3) | 0.2577 (4) | 0.5944 (5) | 0.242 (4) | 0.41 (2) |
I404 | 0.6499 (3) | 0.4100 (10) | 0.4794 (3) | 0.179 (3) | 0.41 (2) |
I401 | 0.26932 (11) | 0.73404 (18) | 0.70817 (12) | 0.1222 (9) | 0.438 (3) |
Zn33 | 0.9197 (2) | 0.3821 (5) | 0.9059 (3) | 0.164 (4) | 0.4964 |
I402 | 0.37548 (10) | 0.65759 (15) | 0.80636 (8) | 0.1159 (9) | 0.438 (3) |
Zn42 | 0.62812 (16) | 0.4026 (5) | 0.5544 (3) | 0.126 (3) | 0.41 (2) |
Zn41 | 0.33059 (18) | 0.6391 (4) | 0.73054 (18) | 0.0957 (15) | 0.438 (3) |
N302 | 0.4625 (3) | 0.6443 (5) | 0.5846 (3) | 0.093 (2) | |
N308 | 0.7803 (2) | 0.5532 (4) | 0.7254 (3) | 0.101 (3) | |
N310 | 0.8188 (2) | 0.6808 (4) | 0.7488 (3) | 0.097 (3) | |
N305 | 0.4369 (3) | 1.0207 (6) | 0.4517 (3) | 0.100 (3) | |
N303 | 0.4280 (3) | 0.7770 (5) | 0.5604 (3) | 0.091 (2) | |
N304 | 0.4809 (2) | 0.7285 (5) | 0.5255 (3) | 0.092 (2) | |
N306 | 0.5813 (3) | 0.4890 (6) | 0.5494 (5) | 0.121 (4) | |
N312 | 0.8808 (2) | 0.4508 (5) | 0.8588 (3) | 0.095 (2) | |
N309 | 0.7663 (3) | 0.6889 (5) | 0.6867 (3) | 0.103 (3) | |
C308 | 0.4845 (3) | 0.6607 (6) | 0.5536 (4) | 0.091 (3) | |
C309 | 0.4492 (3) | 0.8712 (6) | 0.5048 (4) | 0.090 (3) | |
C316 | 0.5166 (3) | 0.5990 (6) | 0.5518 (4) | 0.088 (3) | |
C313 | 0.4732 (3) | 0.8895 (6) | 0.4754 (4) | 0.083 (3) | |
H313 | 0.494174 | 0.850147 | 0.472747 | 0.100* | |
N311 | 0.8130 (4) | 1.0037 (6) | 0.7215 (5) | 0.131 (4) | |
C326 | 0.8102 (3) | 0.5938 (6) | 0.7530 (4) | 0.095 (3) | |
C321 | 0.7309 (3) | 0.5588 (6) | 0.6588 (4) | 0.099 (3) | |
N307 | 0.6709 (3) | 0.4699 (5) | 0.6007 (4) | 0.128 (4) | |
C307 | 0.4525 (3) | 0.7881 (6) | 0.5321 (4) | 0.088 (3) | |
C306 | 0.4345 (3) | 0.7040 (6) | 0.5861 (4) | 0.098 (3) | |
C312 | 0.4671 (3) | 0.9653 (8) | 0.4493 (4) | 0.097 (3) | |
H312 | 0.484458 | 0.978552 | 0.429353 | 0.116* | |
C332 | 0.8497 (4) | 0.4127 (6) | 0.8313 (4) | 0.109 (4) | |
H332 | 0.843353 | 0.353242 | 0.837745 | 0.131* | |
C303 | 0.4087 (4) | 0.6904 (7) | 0.6182 (4) | 0.099 (3) | |
C324 | 0.7598 (3) | 0.6026 (7) | 0.6922 (4) | 0.105 (4) | |
C327 | 0.8008 (3) | 0.8220 (6) | 0.7168 (4) | 0.105 (4) | |
C320 | 0.7071 (4) | 0.6016 (7) | 0.6238 (4) | 0.122 (5) | |
H320 | 0.710521 | 0.663413 | 0.619263 | 0.146* | |
N301 | 0.3553 (6) | 0.6580 (7) | 0.6761 (6) | 0.165 (6) | |
C333 | 0.8274 (3) | 0.4518 (6) | 0.7960 (4) | 0.114 (4) | |
H333 | 0.807587 | 0.419886 | 0.776120 | 0.137* | |
C334 | 0.8345 (3) | 0.5437 (6) | 0.7894 (3) | 0.092 (3) | |
C318 | 0.5664 (3) | 0.5346 (8) | 0.5150 (5) | 0.108 (3) | |
H318 | 0.576696 | 0.529007 | 0.488288 | 0.129* | |
C317 | 0.5349 (3) | 0.5930 (7) | 0.5161 (5) | 0.112 (4) | |
H317 | 0.525975 | 0.629903 | 0.490723 | 0.135* | |
C325 | 0.7961 (3) | 0.7249 (6) | 0.7167 (4) | 0.102 (3) | |
C319 | 0.6781 (4) | 0.5548 (7) | 0.5949 (5) | 0.122 (5) | |
H319 | 0.662889 | 0.585193 | 0.570051 | 0.146* | |
C310 | 0.4176 (4) | 0.9235 (9) | 0.5071 (4) | 0.119 (4) | |
H310 | 0.398649 | 0.906352 | 0.524435 | 0.143* | |
C304 | 0.4181 (5) | 0.6234 (13) | 0.6518 (7) | 0.169 (7) | |
H304 | 0.441122 | 0.587338 | 0.655124 | 0.202* | |
C311 | 0.4137 (5) | 1.0085 (9) | 0.4816 (6) | 0.133 (5) | |
H311 | 0.395270 | 1.052629 | 0.486407 | 0.160* | |
C322 | 0.7224 (4) | 0.4675 (7) | 0.6636 (5) | 0.131 (5) | |
H322 | 0.737813 | 0.433774 | 0.687145 | 0.157* | |
C305 | 0.3892 (6) | 0.6158 (12) | 0.6801 (7) | 0.157 (7) | |
H305 | 0.395336 | 0.575482 | 0.704558 | 0.188* | |
C336 | 0.8855 (4) | 0.5360 (7) | 0.8541 (5) | 0.136 (6) | |
H336 | 0.904992 | 0.566188 | 0.875227 | 0.164* | |
C328 | 0.7768 (5) | 0.8791 (7) | 0.6884 (6) | 0.157 (7) | |
H328 | 0.754718 | 0.857063 | 0.667661 | 0.189* | |
C323 | 0.6922 (4) | 0.4274 (8) | 0.6344 (5) | 0.142 (6) | |
H323 | 0.686473 | 0.366597 | 0.638927 | 0.171* | |
C329 | 0.7855 (6) | 0.9718 (9) | 0.6905 (6) | 0.160 (7) | |
H329 | 0.770979 | 1.010732 | 0.668792 | 0.192* | |
C331 | 0.8320 (5) | 0.8617 (8) | 0.7465 (5) | 0.138 (5) | |
H331 | 0.850949 | 0.825792 | 0.765358 | 0.166* | |
C335 | 0.8634 (4) | 0.5841 (8) | 0.8193 (5) | 0.145 (6) | |
H335 | 0.868372 | 0.645813 | 0.816424 | 0.174* | |
C330 | 0.8353 (6) | 0.9524 (8) | 0.7483 (7) | 0.159 (6) | |
H330 | 0.855193 | 0.978085 | 0.770722 | 0.191* | |
C315 | 0.5343 (5) | 0.5485 (12) | 0.5894 (6) | 0.161 (7) | |
H315 | 0.525053 | 0.553818 | 0.616824 | 0.193* | |
C301 | 0.3502 (7) | 0.7199 (11) | 0.6448 (6) | 0.154 (6) | |
H301 | 0.329135 | 0.760694 | 0.644576 | 0.184* | |
C302 | 0.3721 (5) | 0.7301 (10) | 0.6135 (7) | 0.144 (5) | |
H302 | 0.362493 | 0.765124 | 0.587629 | 0.173* | |
I301 | 0.24971 (13) | 0.7173 (2) | 0.6795 (2) | 0.218 (3) | 0.539 (3) |
Zn31 | 0.3142 (2) | 0.6444 (3) | 0.7135 (3) | 0.178 (3) | 0.539 (3) |
I302 | 0.3511 (2) | 0.6855 (3) | 0.7915 (2) | 0.260 (3) | 0.539 (3) |
I406 | 0.9789 (2) | 0.3499 (5) | 0.8705 (3) | 0.246 (4) | 0.3987 |
Zn43 | 0.92017 (17) | 0.3763 (6) | 0.9061 (2) | 0.0640 (14) | 0.3987 |
I405 | 0.88627 (9) | 0.2608 (2) | 0.94313 (14) | 0.0811 (10) | 0.3987 |
I501 | 0.2368 (8) | 0.690 (2) | 0.6415 (9) | 0.080* | 0.0229 (14) |
I502 | 0.3198 (9) | 0.705 (2) | 0.7796 (8) | 0.080* | 0.0229 (14) |
Zn51 | 0.2898 (15) | 0.636 (3) | 0.7046 (12) | 0.080* | 0.0229 (14) |
I505 | 0.8772 (6) | 0.2684 (14) | 0.9469 (6) | 0.080* | 0.1048 |
I506 | 0.9742 (4) | 0.3487 (11) | 0.8555 (5) | 0.080* | 0.1048 |
Zn53 | 0.9218 (10) | 0.374 (3) | 0.9027 (13) | 0.080* | 0.1048 |
I303 | 0.61627 (18) | 0.2618 (2) | 0.5812 (3) | 0.219 (3) | 0.59 (2) |
Zn32 | 0.6319 (2) | 0.4097 (4) | 0.5485 (3) | 0.205 (5) | 0.59 (2) |
I304 | 0.6557 (3) | 0.4405 (9) | 0.4772 (3) | 0.243 (4) | 0.59 (2) |
C314 | 0.5648 (6) | 0.4916 (12) | 0.5865 (8) | 0.175 (8) | |
H314 | 0.574606 | 0.453315 | 0.611008 | 0.210* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
I306 | 0.0943 (11) | 0.0933 (17) | 0.0751 (14) | 0.0313 (11) | −0.0178 (10) | −0.0032 (12) |
I305 | 0.266 (5) | 0.0619 (17) | 0.263 (5) | −0.052 (2) | −0.117 (3) | 0.0235 (19) |
I403 | 0.207 (5) | 0.049 (2) | 0.422 (11) | −0.018 (2) | −0.057 (8) | 0.005 (3) |
I404 | 0.098 (3) | 0.225 (7) | 0.197 (4) | 0.017 (3) | −0.017 (3) | −0.129 (4) |
I401 | 0.137 (2) | 0.0475 (10) | 0.183 (2) | 0.0209 (12) | 0.0349 (16) | 0.0246 (11) |
Zn33 | 0.182 (7) | 0.048 (3) | 0.215 (7) | 0.014 (3) | −0.079 (5) | 0.008 (3) |
I402 | 0.178 (2) | 0.0531 (10) | 0.1102 (13) | −0.0169 (11) | 0.0106 (13) | −0.0083 (8) |
Zn42 | 0.060 (3) | 0.066 (4) | 0.236 (8) | 0.020 (2) | −0.015 (5) | −0.042 (4) |
Zn41 | 0.124 (4) | 0.0401 (19) | 0.118 (3) | −0.009 (2) | 0.012 (2) | 0.0051 (16) |
N302 | 0.087 (5) | 0.062 (5) | 0.115 (6) | 0.006 (4) | −0.024 (5) | 0.001 (4) |
N308 | 0.098 (5) | 0.030 (3) | 0.151 (7) | 0.010 (3) | −0.039 (5) | −0.009 (4) |
N310 | 0.084 (5) | 0.036 (3) | 0.152 (7) | 0.015 (3) | −0.025 (5) | −0.018 (4) |
N305 | 0.096 (6) | 0.087 (6) | 0.104 (6) | 0.006 (5) | −0.013 (5) | 0.021 (5) |
N303 | 0.081 (5) | 0.070 (5) | 0.109 (6) | 0.007 (4) | −0.015 (4) | 0.013 (4) |
N304 | 0.089 (5) | 0.061 (4) | 0.108 (6) | 0.014 (4) | −0.029 (4) | 0.008 (4) |
N306 | 0.098 (7) | 0.077 (6) | 0.162 (10) | 0.009 (5) | −0.036 (7) | −0.005 (7) |
N312 | 0.097 (5) | 0.054 (4) | 0.114 (6) | 0.010 (4) | −0.029 (4) | −0.012 (4) |
N309 | 0.101 (6) | 0.058 (5) | 0.132 (7) | 0.023 (4) | −0.020 (5) | 0.000 (5) |
C308 | 0.096 (7) | 0.051 (5) | 0.110 (7) | 0.007 (5) | −0.025 (6) | 0.003 (5) |
C309 | 0.108 (7) | 0.041 (4) | 0.104 (7) | 0.010 (4) | −0.023 (6) | 0.011 (4) |
C316 | 0.087 (6) | 0.046 (4) | 0.118 (8) | 0.003 (4) | −0.016 (6) | −0.006 (5) |
C313 | 0.080 (5) | 0.053 (5) | 0.102 (6) | 0.004 (4) | −0.018 (5) | 0.008 (5) |
N311 | 0.155 (10) | 0.043 (5) | 0.200 (12) | −0.016 (6) | 0.048 (9) | −0.006 (6) |
C326 | 0.082 (6) | 0.043 (4) | 0.146 (9) | 0.002 (4) | −0.013 (6) | −0.003 (5) |
C321 | 0.079 (6) | 0.050 (5) | 0.148 (9) | 0.012 (4) | −0.029 (6) | −0.001 (5) |
N307 | 0.100 (6) | 0.053 (4) | 0.192 (9) | 0.022 (4) | −0.075 (6) | −0.030 (5) |
C307 | 0.083 (6) | 0.061 (5) | 0.105 (7) | −0.005 (5) | −0.017 (5) | 0.007 (5) |
C306 | 0.107 (7) | 0.051 (5) | 0.116 (8) | −0.009 (5) | −0.028 (6) | 0.003 (5) |
C312 | 0.078 (6) | 0.090 (7) | 0.109 (7) | 0.016 (5) | −0.016 (5) | 0.009 (6) |
C332 | 0.125 (8) | 0.039 (4) | 0.139 (9) | −0.012 (5) | −0.035 (7) | −0.006 (5) |
C303 | 0.105 (8) | 0.056 (5) | 0.125 (8) | −0.007 (5) | −0.004 (6) | 0.012 (5) |
C324 | 0.105 (7) | 0.057 (5) | 0.129 (8) | 0.026 (5) | −0.039 (6) | −0.015 (5) |
C327 | 0.110 (8) | 0.036 (4) | 0.156 (10) | 0.001 (4) | −0.008 (7) | −0.001 (5) |
C320 | 0.130 (9) | 0.048 (5) | 0.151 (10) | −0.002 (5) | −0.066 (8) | 0.001 (6) |
N301 | 0.256 (19) | 0.045 (5) | 0.217 (14) | −0.007 (8) | 0.101 (14) | −0.014 (7) |
C333 | 0.114 (8) | 0.040 (4) | 0.157 (9) | −0.008 (5) | −0.056 (7) | 0.002 (5) |
C334 | 0.097 (6) | 0.045 (4) | 0.111 (7) | 0.014 (4) | −0.038 (5) | −0.014 (4) |
C318 | 0.093 (7) | 0.080 (7) | 0.140 (9) | 0.008 (6) | −0.004 (6) | −0.002 (7) |
C317 | 0.092 (7) | 0.072 (7) | 0.150 (11) | 0.024 (6) | −0.032 (7) | 0.020 (7) |
C325 | 0.101 (7) | 0.040 (4) | 0.149 (9) | −0.006 (4) | −0.020 (6) | 0.002 (5) |
C319 | 0.121 (9) | 0.063 (6) | 0.152 (10) | 0.015 (6) | −0.049 (7) | 0.000 (6) |
C310 | 0.119 (9) | 0.108 (9) | 0.131 (9) | 0.039 (8) | 0.029 (7) | 0.034 (8) |
C304 | 0.101 (10) | 0.146 (14) | 0.240 (19) | −0.029 (9) | −0.014 (11) | 0.060 (14) |
C311 | 0.121 (10) | 0.096 (9) | 0.178 (13) | 0.034 (8) | 0.017 (10) | 0.035 (9) |
C322 | 0.124 (9) | 0.056 (5) | 0.174 (11) | 0.013 (6) | −0.071 (8) | −0.019 (6) |
C305 | 0.145 (13) | 0.095 (10) | 0.237 (19) | −0.005 (10) | 0.053 (13) | 0.054 (12) |
C336 | 0.136 (10) | 0.062 (6) | 0.167 (11) | 0.003 (6) | −0.081 (9) | −0.005 (7) |
C328 | 0.162 (12) | 0.040 (5) | 0.236 (17) | 0.021 (6) | −0.048 (12) | 0.003 (7) |
C323 | 0.113 (9) | 0.066 (6) | 0.206 (14) | −0.004 (6) | −0.073 (9) | −0.003 (8) |
C329 | 0.216 (19) | 0.051 (7) | 0.198 (16) | 0.054 (9) | 0.006 (14) | 0.016 (8) |
C331 | 0.148 (11) | 0.059 (6) | 0.181 (13) | −0.008 (7) | −0.038 (10) | −0.010 (7) |
C335 | 0.150 (11) | 0.058 (6) | 0.179 (12) | −0.018 (6) | −0.088 (9) | 0.002 (7) |
C330 | 0.197 (16) | 0.045 (6) | 0.221 (17) | −0.015 (8) | 0.007 (13) | 0.015 (9) |
C315 | 0.139 (12) | 0.140 (13) | 0.199 (15) | 0.062 (10) | 0.020 (10) | 0.087 (12) |
C301 | 0.216 (19) | 0.095 (10) | 0.166 (14) | 0.012 (11) | 0.076 (14) | 0.034 (10) |
C302 | 0.139 (12) | 0.087 (9) | 0.210 (17) | 0.017 (8) | 0.040 (12) | 0.014 (10) |
I301 | 0.184 (3) | 0.0675 (16) | 0.435 (9) | 0.0508 (19) | 0.139 (4) | 0.079 (3) |
Zn31 | 0.180 (6) | 0.0308 (16) | 0.344 (10) | −0.005 (3) | 0.103 (6) | −0.003 (4) |
I302 | 0.319 (7) | 0.126 (3) | 0.377 (7) | −0.103 (4) | 0.172 (6) | −0.114 (4) |
I406 | 0.249 (7) | 0.120 (4) | 0.316 (8) | 0.099 (4) | −0.072 (5) | −0.020 (4) |
Zn43 | 0.068 (3) | 0.046 (3) | 0.064 (2) | 0.002 (2) | −0.024 (2) | −0.013 (2) |
I405 | 0.081 (2) | 0.0472 (12) | 0.1092 (18) | 0.0000 (12) | 0.0029 (15) | 0.0018 (11) |
I303 | 0.175 (3) | 0.0570 (15) | 0.336 (5) | 0.0081 (14) | −0.173 (3) | −0.0256 (18) |
Zn32 | 0.185 (7) | 0.086 (4) | 0.262 (7) | 0.046 (3) | −0.167 (6) | −0.074 (4) |
I304 | 0.138 (4) | 0.270 (8) | 0.276 (6) | 0.048 (4) | −0.073 (3) | −0.174 (5) |
C314 | 0.189 (17) | 0.123 (13) | 0.206 (17) | 0.103 (13) | 0.025 (14) | 0.042 (12) |
Geometric parameters (Å, º) top I306—Zn33 | 2.546 (9) | C332—H332 | 0.9500 |
I305—Zn33 | 2.515 (9) | C332—C333 | 1.331 (14) |
I403—Zn42 | 2.621 (10) | C303—C304 | 1.42 (2) |
I404—Zn42 | 2.531 (9) | C303—C302 | 1.377 (19) |
I401—Zn41 | 2.533 (6) | C327—C325 | 1.468 (12) |
Zn33—N305i | 2.025 (12) | C327—C328 | 1.375 (16) |
Zn33—N312 | 2.042 (10) | C327—C331 | 1.399 (17) |
I402—Zn41 | 2.530 (5) | C320—H320 | 0.9500 |
Zn42—N306 | 2.054 (10) | C320—C319 | 1.387 (14) |
Zn42—N307 | 2.093 (9) | N301—C305 | 1.31 (2) |
Zn41—N311ii | 2.127 (11) | N301—C301 | 1.316 (19) |
Zn41—N301 | 2.020 (16) | N301—Zn31 | 1.990 (16) |
N302—C308 | 1.338 (14) | N301—Zn51 | 2.59 (6) |
N302—C306 | 1.327 (14) | C333—H333 | 0.9500 |
N308—C326 | 1.344 (12) | C333—C334 | 1.423 (13) |
N308—C324 | 1.339 (12) | C334—C335 | 1.357 (13) |
N310—C326 | 1.353 (11) | C318—H318 | 0.9500 |
N310—C325 | 1.308 (13) | C318—C317 | 1.401 (16) |
N305—C312 | 1.348 (14) | C317—H317 | 0.9500 |
N305—C311 | 1.330 (17) | C319—H319 | 0.9500 |
N305—Zn53iii | 2.17 (4) | C310—H310 | 0.9500 |
N303—C307 | 1.323 (14) | C310—C311 | 1.487 (18) |
N303—C306 | 1.340 (13) | C304—H304 | 0.9500 |
N304—C308 | 1.319 (13) | C304—C305 | 1.44 (3) |
N304—C307 | 1.371 (14) | C311—H311 | 0.9500 |
N306—C318 | 1.273 (16) | C322—H322 | 0.9500 |
N306—Zn32 | 2.117 (11) | C322—C323 | 1.372 (14) |
N306—C314 | 1.35 (2) | C305—H305 | 0.9500 |
N312—C332 | 1.351 (12) | C336—H336 | 0.9500 |
N312—C336 | 1.304 (14) | C336—C335 | 1.381 (15) |
N312—Zn43 | 2.101 (11) | C328—H328 | 0.9500 |
N312—Zn53 | 2.10 (5) | C328—C329 | 1.42 (2) |
N309—C324 | 1.333 (14) | C323—H323 | 0.9500 |
N309—C325 | 1.348 (13) | C329—H329 | 0.9500 |
C308—C316 | 1.455 (15) | C329—Zn51iv | 2.50 (5) |
C309—C313 | 1.355 (15) | C331—H331 | 0.9500 |
C309—C307 | 1.492 (13) | C331—C330 | 1.367 (16) |
C309—C310 | 1.356 (16) | C335—H335 | 0.9500 |
C316—C317 | 1.357 (17) | C330—H330 | 0.9500 |
C316—C315 | 1.407 (17) | C315—H315 | 0.9500 |
C313—H313 | 0.9500 | C315—C314 | 1.37 (2) |
C313—C312 | 1.380 (14) | C301—H301 | 0.9500 |
N311—C329 | 1.29 (2) | C301—C302 | 1.33 (2) |
N311—C330 | 1.27 (2) | C302—H302 | 0.9500 |
N311—Zn31iv | 2.131 (11) | I301—Zn31 | 2.515 (8) |
N311—Zn51iv | 2.17 (5) | Zn31—I302 | 2.540 (10) |
C326—C334 | 1.461 (13) | I406—Zn43 | 2.502 (8) |
C321—C324 | 1.437 (13) | Zn43—I405 | 2.478 (9) |
C321—C320 | 1.372 (13) | I501—Zn51 | 2.517 (18) |
C321—C322 | 1.416 (15) | I502—Zn51 | 2.535 (18) |
N307—C319 | 1.319 (15) | I505—Zn53 | 2.73 (4) |
N307—C323 | 1.306 (15) | I506—Zn53 | 2.539 (16) |
N307—Zn32 | 2.078 (8) | I303—Zn32 | 2.533 (8) |
C306—C303 | 1.455 (17) | Zn32—I304 | 2.499 (10) |
C312—H312 | 0.9500 | C314—H314 | 0.9500 |
| | | |
I305—Zn33—I306 | 126.9 (4) | C301—N301—Zn51 | 109.0 (17) |
N305i—Zn33—I306 | 108.0 (5) | C332—C333—H333 | 121.5 |
N305i—Zn33—I305 | 109.0 (5) | C332—C333—C334 | 116.9 (8) |
N305i—Zn33—N312 | 100.5 (5) | C334—C333—H333 | 121.5 |
N312—Zn33—I306 | 102.8 (5) | C333—C334—C326 | 121.2 (8) |
N312—Zn33—I305 | 106.3 (5) | C335—C334—C326 | 121.0 (9) |
I404—Zn42—I403 | 126.1 (5) | C335—C334—C333 | 117.7 (9) |
N306—Zn42—I403 | 108.1 (5) | N306—C318—H318 | 119.6 |
N306—Zn42—I404 | 105.7 (6) | N306—C318—C317 | 120.9 (14) |
N306—Zn42—N307 | 100.8 (5) | C317—C318—H318 | 119.6 |
N307—Zn42—I403 | 106.7 (5) | C316—C317—C318 | 122.7 (11) |
N307—Zn42—I404 | 106.8 (5) | C316—C317—H317 | 118.7 |
I402—Zn41—I401 | 121.0 (3) | C318—C317—H317 | 118.7 |
N311ii—Zn41—I401 | 107.6 (5) | N310—C325—N309 | 124.7 (8) |
N311ii—Zn41—I402 | 109.4 (5) | N310—C325—C327 | 116.8 (9) |
N301—Zn41—I401 | 99.4 (5) | N309—C325—C327 | 118.1 (9) |
N301—Zn41—I402 | 116.6 (7) | N307—C319—C320 | 122.6 (10) |
N301—Zn41—N311ii | 100.7 (5) | N307—C319—H319 | 118.7 |
C306—N302—C308 | 114.4 (10) | C320—C319—H319 | 118.7 |
C324—N308—C326 | 116.7 (8) | C309—C310—H310 | 121.2 |
C325—N310—C326 | 116.7 (8) | C309—C310—C311 | 117.6 (12) |
Zn33iii—N305—Zn53iii | 3.1 (9) | C311—C310—H310 | 121.2 |
C312—N305—Zn33iii | 122.4 (9) | C303—C304—H304 | 123.4 |
C312—N305—Zn53iii | 120.0 (11) | C303—C304—C305 | 113.1 (16) |
C311—N305—Zn33iii | 115.6 (8) | C305—C304—H304 | 123.4 |
C311—N305—C312 | 121.6 (10) | N305—C311—C310 | 117.9 (12) |
C311—N305—Zn53iii | 118.2 (10) | N305—C311—H311 | 121.1 |
C307—N303—C306 | 115.1 (10) | C310—C311—H311 | 121.1 |
C308—N304—C307 | 113.0 (10) | C321—C322—H322 | 119.8 |
C318—N306—Zn42 | 126.2 (12) | C323—C322—C321 | 120.4 (10) |
C318—N306—Zn32 | 119.9 (11) | C323—C322—H322 | 119.8 |
C318—N306—C314 | 119.7 (12) | N301—C305—C304 | 127.7 (16) |
C314—N306—Zn42 | 114.0 (9) | N301—C305—H305 | 116.2 |
C314—N306—Zn32 | 120.4 (9) | C304—C305—H305 | 116.2 |
C332—N312—Zn33 | 123.7 (7) | N312—C336—H336 | 118.8 |
C332—N312—Zn43 | 121.9 (7) | N312—C336—C335 | 122.4 (9) |
C332—N312—Zn53 | 121.2 (14) | C335—C336—H336 | 118.8 |
C336—N312—Zn33 | 119.6 (7) | C327—C328—H328 | 120.5 |
C336—N312—C332 | 116.7 (8) | C327—C328—C329 | 119.1 (14) |
C336—N312—Zn43 | 121.4 (7) | C329—C328—H328 | 120.5 |
C336—N312—Zn53 | 121.9 (14) | N307—C323—C322 | 122.3 (11) |
C324—N309—C325 | 115.6 (8) | N307—C323—H323 | 118.8 |
N302—C308—C316 | 116.5 (9) | C322—C323—H323 | 118.8 |
N304—C308—N302 | 126.9 (10) | N311—C329—C328 | 121.0 (13) |
N304—C308—C316 | 116.5 (12) | N311—C329—H329 | 119.5 |
C313—C309—C307 | 123.0 (10) | N311—C329—Zn51iv | 59.9 (11) |
C313—C309—C310 | 121.0 (9) | C328—C329—H329 | 119.5 |
C310—C309—C307 | 115.6 (12) | C328—C329—Zn51iv | 168 (2) |
C317—C316—C308 | 123.1 (10) | Zn51iv—C329—H329 | 61.1 |
C317—C316—C315 | 114.6 (11) | C327—C331—H331 | 120.0 |
C315—C316—C308 | 121.9 (13) | C330—C331—C327 | 120.0 (14) |
C309—C313—H313 | 120.0 | C330—C331—H331 | 120.0 |
C309—C313—C312 | 120.0 (10) | C334—C335—C336 | 120.3 (10) |
C312—C313—H313 | 120.0 | C334—C335—H335 | 119.9 |
Zn41iv—N311—Zn31iv | 18.8 (3) | C336—C335—H335 | 119.9 |
Zn41iv—N311—Zn51iv | 40.2 (12) | N311—C330—C331 | 123.0 (16) |
C329—N311—Zn41iv | 126.9 (11) | N311—C330—H330 | 118.5 |
C329—N311—Zn31iv | 108.2 (11) | C331—C330—H330 | 118.5 |
C329—N311—Zn51iv | 89.0 (13) | C316—C315—H315 | 119.9 |
C330—N311—Zn41iv | 112.1 (11) | C314—C315—C316 | 120.2 (17) |
C330—N311—C329 | 120.8 (12) | C314—C315—H315 | 119.9 |
C330—N311—Zn31iv | 130.9 (12) | N301—C301—H301 | 117.3 |
C330—N311—Zn51iv | 149.4 (14) | N301—C301—C302 | 125.4 (19) |
N308—C326—N310 | 122.4 (9) | C302—C301—H301 | 117.3 |
N308—C326—C334 | 119.8 (8) | C303—C302—H302 | 119.7 |
N310—C326—C334 | 117.8 (8) | C301—C302—C303 | 120.6 (18) |
C320—C321—C324 | 124.2 (9) | C301—C302—H302 | 119.7 |
C320—C321—C322 | 115.5 (9) | N311ii—Zn31—I301 | 116.4 (5) |
C322—C321—C324 | 120.0 (9) | N311ii—Zn31—I302 | 98.7 (6) |
C319—N307—Zn42 | 120.4 (8) | N301—Zn31—N311ii | 101.5 (5) |
C319—N307—Zn32 | 115.6 (8) | N301—Zn31—I301 | 113.2 (7) |
C323—N307—Zn42 | 120.5 (8) | N301—Zn31—I302 | 102.7 (6) |
C323—N307—C319 | 119.0 (9) | I301—Zn31—I302 | 121.4 (3) |
C323—N307—Zn32 | 124.6 (7) | N305i—Zn43—N312 | 96.7 (5) |
N303—C307—N304 | 125.1 (9) | N305i—Zn43—I406 | 105.1 (5) |
N303—C307—C309 | 118.4 (10) | N305i—Zn43—I405 | 108.3 (4) |
N304—C307—C309 | 116.4 (11) | N312—Zn43—I406 | 105.1 (4) |
N302—C306—N303 | 125.1 (13) | N312—Zn43—I405 | 112.5 (4) |
N302—C306—C303 | 118.1 (10) | I405—Zn43—I406 | 125.2 (4) |
N303—C306—C303 | 116.8 (11) | N311ii—Zn51—N301 | 83.7 (17) |
N305—C312—C313 | 120.9 (11) | N311ii—Zn51—C329ii | 31.1 (8) |
N305—C312—H312 | 119.6 | N311ii—Zn51—I501 | 131 (2) |
C313—C312—H312 | 119.6 | N311ii—Zn51—I502 | 95.5 (13) |
N312—C332—H332 | 117.3 | C329ii—Zn51—N301 | 95.5 (17) |
C333—C332—N312 | 125.3 (9) | C329ii—Zn51—I501 | 100.4 (15) |
C333—C332—H332 | 117.3 | C329ii—Zn51—I502 | 124.0 (18) |
C304—C303—C306 | 119.5 (13) | I501—Zn51—N301 | 105 (2) |
C302—C303—C306 | 122.2 (12) | I501—Zn51—I502 | 131 (2) |
C302—C303—C304 | 117.4 (15) | I502—Zn51—N301 | 90.8 (17) |
N308—C324—C321 | 118.1 (9) | N305i—Zn53—I505 | 99.8 (11) |
N309—C324—N308 | 123.8 (9) | N305i—Zn53—I506 | 113.1 (15) |
N309—C324—C321 | 118.0 (9) | N312—Zn53—N305i | 94.3 (18) |
C328—C327—C325 | 124.5 (11) | N312—Zn53—I505 | 104.8 (13) |
C328—C327—C331 | 115.7 (10) | N312—Zn53—I506 | 101.0 (15) |
C331—C327—C325 | 119.8 (10) | I506—Zn53—I505 | 136.0 (19) |
C321—C320—H320 | 119.9 | N306—Zn32—I303 | 104.6 (5) |
C321—C320—C319 | 120.2 (10) | N306—Zn32—I304 | 108.3 (5) |
C319—C320—H320 | 119.9 | N307—Zn32—N306 | 99.2 (4) |
C305—N301—Zn41 | 111.3 (14) | N307—Zn32—I303 | 103.9 (4) |
C305—N301—C301 | 113.7 (16) | N307—Zn32—I304 | 107.8 (5) |
C305—N301—Zn31 | 128.0 (13) | I304—Zn32—I303 | 129.1 (4) |
C305—N301—Zn51 | 136.3 (15) | N306—C314—C315 | 121.4 (15) |
C301—N301—Zn41 | 132.0 (14) | N306—C314—H314 | 119.3 |
C301—N301—Zn31 | 118.1 (15) | C315—C314—H314 | 119.3 |
| | | |
Zn33iii—N305—C312—C313 | −167.1 (8) | C324—N308—C326—C334 | −178.7 (11) |
Zn33iii—N305—C311—C310 | 162.6 (11) | C324—N309—C325—N310 | 2 (2) |
Zn33—N312—C332—C333 | −169.3 (12) | C324—N309—C325—C327 | −170.7 (12) |
Zn33—N312—C336—C335 | 171.7 (14) | C324—C321—C320—C319 | −175.5 (14) |
Zn42—N306—C318—C317 | −178.6 (9) | C324—C321—C322—C323 | 173.4 (15) |
Zn42—N306—C314—C315 | 177.4 (17) | C327—C328—C329—N311 | −7 (3) |
Zn42—N307—C319—C320 | −177.8 (12) | C327—C328—C329—Zn51iv | −98 (7) |
Zn42—N307—C323—C322 | 175.2 (13) | C327—C331—C330—N311 | −6 (3) |
Zn41iv—N311—C329—C328 | 179.9 (13) | C320—C321—C324—N308 | 178.3 (13) |
Zn41iv—N311—C330—C331 | −174.3 (16) | C320—C321—C324—N309 | −6 (2) |
Zn41—N301—C305—C304 | −170.1 (17) | C320—C321—C322—C323 | 0 (2) |
Zn41—N301—C301—C302 | 171.4 (16) | N301—C301—C302—C303 | −17 (3) |
N302—C308—C316—C317 | 163.1 (10) | C333—C334—C335—C336 | 2 (2) |
N302—C308—C316—C315 | −24.8 (16) | C318—N306—C314—C315 | −6 (3) |
N302—C306—C303—C304 | 10.5 (16) | C317—C316—C315—C314 | −7 (2) |
N302—C306—C303—C302 | −159.1 (12) | C325—N310—C326—N308 | 0.9 (18) |
N308—C326—C334—C333 | 0.6 (18) | C325—N310—C326—C334 | −178.5 (11) |
N308—C326—C334—C335 | −176.2 (14) | C325—N309—C324—N308 | 1.5 (19) |
N310—C326—C334—C333 | −179.9 (12) | C325—N309—C324—C321 | −174.1 (12) |
N310—C326—C334—C335 | 3.2 (19) | C325—C327—C328—C329 | −177.2 (16) |
N303—C306—C303—C304 | −169.1 (12) | C325—C327—C331—C330 | −176.6 (16) |
N303—C306—C303—C302 | 21.3 (16) | C319—N307—C323—C322 | −2 (3) |
N304—C308—C316—C317 | −19.2 (14) | C310—C309—C313—C312 | 4.1 (16) |
N304—C308—C316—C315 | 152.9 (13) | C310—C309—C307—N303 | −8.3 (14) |
N306—C318—C317—C316 | −5.5 (18) | C310—C309—C307—N304 | 171.2 (10) |
N312—C332—C333—C334 | −6 (2) | C304—C303—C302—C301 | 14 (2) |
N312—C336—C335—C334 | 2 (3) | C311—N305—C312—C313 | 5.3 (17) |
C308—N302—C306—N303 | −1.7 (14) | C322—C321—C324—N308 | 5.3 (19) |
C308—N302—C306—C303 | 178.7 (9) | C322—C321—C324—N309 | −178.8 (13) |
C308—N304—C307—N303 | −6.3 (13) | C322—C321—C320—C319 | −2 (2) |
C308—N304—C307—C309 | 174.3 (8) | C305—N301—C301—C302 | 13 (3) |
C308—C316—C317—C318 | 178.7 (10) | C336—N312—C332—C333 | 10 (2) |
C308—C316—C315—C314 | −179.4 (16) | C328—C327—C325—N310 | −173.1 (16) |
C309—C313—C312—N305 | −1.7 (15) | C328—C327—C325—N309 | 0 (2) |
C309—C310—C311—N305 | 12 (2) | C328—C327—C331—C330 | 5 (3) |
C316—C315—C314—N306 | 7 (3) | C323—N307—C319—C320 | −1 (2) |
C313—C309—C307—N303 | 179.1 (9) | C329—N311—C330—C331 | 0 (3) |
C313—C309—C307—N304 | −1.4 (13) | C331—C327—C325—N310 | 9 (2) |
C313—C309—C310—C311 | −9.1 (19) | C331—C327—C325—N309 | −178.3 (14) |
C326—N308—C324—N309 | −3.1 (19) | C331—C327—C328—C329 | 1 (3) |
C326—N308—C324—C321 | 172.5 (12) | C330—N311—C329—C328 | 7 (3) |
C326—N310—C325—N309 | −2.8 (19) | C330—N311—C329—Zn51iv | 172 (2) |
C326—N310—C325—C327 | 169.7 (11) | C315—C316—C317—C318 | 6.0 (18) |
C326—C334—C335—C336 | 178.8 (15) | C301—N301—C305—C304 | −7 (3) |
C321—C320—C319—N307 | 3 (2) | C302—C303—C304—C305 | −8 (2) |
C321—C322—C323—N307 | 2 (3) | Zn31iv—N311—C329—C328 | −177.7 (15) |
C307—N303—C306—N302 | −0.8 (14) | Zn31iv—N311—C330—C331 | −174.6 (14) |
C307—N303—C306—C303 | 178.8 (8) | Zn31—N301—C305—C304 | 177.2 (15) |
C307—N304—C308—N302 | 3.4 (14) | Zn31—N301—C301—C302 | −171.0 (16) |
C307—N304—C308—C316 | −174.0 (8) | Zn43—N312—C332—C333 | −168.6 (11) |
C307—C309—C313—C312 | 176.4 (9) | Zn43—N312—C336—C335 | 171.0 (14) |
C307—C309—C310—C311 | 178.1 (11) | Zn51iv—N311—C329—C328 | −166 (2) |
C306—N302—C308—N304 | 0.2 (14) | Zn51iv—N311—C330—C331 | 165 (4) |
C306—N302—C308—C316 | 177.7 (8) | Zn51—N301—C305—C304 | 160.5 (18) |
C306—N303—C307—N304 | 5.1 (14) | Zn51—N301—C301—C302 | −158 (2) |
C306—N303—C307—C309 | −175.4 (8) | Zn53iii—N305—C312—C313 | −169.5 (16) |
C306—C303—C304—C305 | −178.0 (13) | Zn53iii—N305—C311—C310 | 164.6 (17) |
C306—C303—C302—C301 | −176.4 (14) | Zn53—N312—C332—C333 | −164.4 (13) |
C312—N305—C311—C310 | −10 (2) | Zn53—N312—C336—C335 | 166.8 (15) |
C332—N312—C336—C335 | −8 (2) | Zn32—N306—C318—C317 | −174.9 (9) |
C332—C333—C334—C326 | −176.8 (13) | Zn32—N306—C314—C315 | 174.1 (16) |
C332—C333—C334—C335 | 0 (2) | Zn32—N307—C319—C320 | −171.7 (13) |
C303—C304—C305—N301 | 5 (3) | Zn32—N307—C323—C322 | 168.2 (13) |
C324—N308—C326—N310 | 1.9 (18) | C314—N306—C318—C317 | 5 (2) |
Symmetry codes: (i) x+1/2, −y+3/2, z+1/2; (ii) x−1/2, y−1/2, z; (iii) x−1/2, −y+3/2, z−1/2; (iv) x+1/2, y+1/2, z. |
(2',6'-dimethoxy-[1,1'-biphenyl]-2-yl)methanol (absorbed in crystalline sponge) (4_10_96b)
top Crystal data top C38.783H26.968I6N12O0.557Zn3 | F(000) = 6049 |
Mr = 1627.49 | Dx = 1.369 Mg m−3 |
Monoclinic, C2/c | Cu Kα radiation, λ = 1.54184 Å |
a = 34.7075 (8) Å | Cell parameters from 9887 reflections |
b = 14.9722 (3) Å | θ = 2.9–73.4° |
c = 31.1023 (9) Å | µ = 19.69 mm−1 |
β = 102.185 (2)° | T = 100 K |
V = 15798.1 (7) Å3 | Block, light yellow |
Z = 8 | 0.16 × 0.15 × 0.07 mm |
Data collection top Rigaku 007HF equipped with Varimax confocal mirrors and a UG2 goniometer and HyPix 6000HE detector diffractometer | 14397 independent reflections |
Radiation source: Rotating anode, Rigaku 007 HF | 10040 reflections with I > 2σ(I) |
Varimax focusing mirrors monochromator | Rint = 0.042 |
Detector resolution: 10 pixels mm-1 | θmax = 68.3°, θmin = 2.6° |
profile data from ω–scans | h = −40→41 |
Absorption correction: analytical CrysAlisPro 1.171.41.122a (Rigaku Oxford Diffraction, 2021) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. | k = −18→17 |
Tmin = 0.130, Tmax = 0.364 | l = −36→37 |
53948 measured reflections | |
Refinement top Refinement on F2 | Primary atom site location: dual |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.094 | H-atom parameters constrained |
wR(F2) = 0.322 | w = 1/[σ2(Fo2) + (0.196P)2 + 82.0058P] where P = (Fo2 + 2Fc2)/3 |
S = 1.05 | (Δ/σ)max = 0.004 |
14397 reflections | Δρmax = 1.22 e Å−3 |
753 parameters | Δρmin = −1.13 e Å−3 |
293 restraints | |
Special details top Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. |
Refinement. All non-hydrogen atoms for framework and guest molecules were resolved from the electron difference map (EDM). During initial structure refinement, the isotropic Uij values of the guest atoms were fixed at 0.08 and the linked occupancy allowed to refine freely. The molecular occupancy for each guest molecule was then fixed for all subsequent refinements. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
I402 | 0.02248 (15) | 0.3559 (3) | 0.13485 (18) | 0.0930 (10) | 0.3864 |
I401 | 0.11317 (14) | 0.2605 (4) | 0.0624 (3) | 0.0935 (10) | 0.3864 |
I405 | 0.3927 (2) | 0.2582 (4) | 0.4012 (3) | 0.1331 (18) | 0.48 (2) |
I406 | 0.35054 (18) | 0.4115 (6) | 0.5079 (3) | 0.143 (2) | 0.48 (2) |
I303 | 0.12802 (9) | 1.16288 (13) | 0.19535 (7) | 0.1055 (7) | 0.52 |
I304 | 0.23371 (8) | 1.23369 (14) | 0.29450 (8) | 0.0991 (6) | 0.52 |
Zn43 | 0.3754 (2) | 0.3996 (6) | 0.4367 (3) | 0.096 (3) | 0.48 (2) |
Zn41 | 0.0781 (3) | 0.3826 (7) | 0.0961 (4) | 0.092 (3) | 0.3864 |
Zn32 | 0.17212 (18) | 1.1410 (3) | 0.27034 (18) | 0.0809 (11) | 0.52 |
N302 | 0.2211 (2) | 0.5535 (5) | 0.2716 (3) | 0.079 (2) | |
N308 | 0.5235 (2) | 0.7286 (6) | 0.4721 (3) | 0.080 (2) | |
N310 | 0.5756 (3) | 0.7778 (6) | 0.4381 (3) | 0.082 (2) | |
N304 | 0.2357 (3) | 0.6901 (5) | 0.3103 (3) | 0.083 (2) | |
N303 | 0.1822 (2) | 0.6822 (4) | 0.2495 (3) | 0.080 (2) | |
N312 | 0.5660 (4) | 1.0168 (7) | 0.5481 (4) | 0.104 (3) | |
N309 | 0.5402 (3) | 0.6444 (6) | 0.4140 (4) | 0.087 (3) | |
N307 | 0.4223 (3) | 0.4867 (7) | 0.4453 (3) | 0.091 (3) | |
N306 | 0.3324 (3) | 0.4707 (5) | 0.3939 (3) | 0.090 (3) | |
N301 | 0.1217 (3) | 0.4506 (6) | 0.1400 (4) | 0.109 (4) | |
C325 | 0.5522 (3) | 0.7861 (6) | 0.4660 (4) | 0.078 (3) | |
C324 | 0.5184 (3) | 0.6612 (6) | 0.4435 (4) | 0.073 (2) | |
N305 | 0.1872 (4) | 1.0063 (6) | 0.2793 (5) | 0.111 (4) | |
C306 | 0.1906 (3) | 0.5951 (5) | 0.2461 (4) | 0.077 (3) | |
C308 | 0.2416 (3) | 0.6049 (6) | 0.3047 (4) | 0.076 (3) | |
C327 | 0.5560 (3) | 0.8686 (7) | 0.4942 (4) | 0.081 (3) | |
C328 | 0.5305 (3) | 0.8879 (7) | 0.5206 (4) | 0.081 (3) | |
H328 | 0.508908 | 0.849404 | 0.521450 | 0.097* | |
N311 | 0.6434 (4) | 0.6590 (7) | 0.3224 (5) | 0.116 (4) | |
C316 | 0.2736 (3) | 0.5588 (6) | 0.3361 (4) | 0.078 (3) | |
C321 | 0.4858 (3) | 0.6004 (6) | 0.4452 (4) | 0.079 (3) | |
C303 | 0.1669 (3) | 0.5443 (6) | 0.2091 (4) | 0.084 (3) | |
C307 | 0.2063 (3) | 0.7263 (6) | 0.2806 (4) | 0.077 (3) | |
C309 | 0.1994 (3) | 0.8254 (6) | 0.2826 (4) | 0.083 (3) | |
C304 | 0.1745 (3) | 0.4558 (7) | 0.2009 (4) | 0.082 (3) | |
H304 | 0.196032 | 0.425528 | 0.218953 | 0.099* | |
C305 | 0.1512 (4) | 0.4128 (7) | 0.1670 (4) | 0.093 (4) | |
H305 | 0.156439 | 0.351593 | 0.162476 | 0.112* | |
C329 | 0.5363 (4) | 0.9651 (7) | 0.5466 (4) | 0.093 (4) | |
H329 | 0.517591 | 0.979589 | 0.563850 | 0.112* | |
C314 | 0.3116 (3) | 0.4286 (7) | 0.3592 (5) | 0.102 (4) | |
H314 | 0.317777 | 0.368046 | 0.354622 | 0.122* | |
C326 | 0.5690 (3) | 0.7040 (7) | 0.4129 (4) | 0.082 (3) | |
C320 | 0.4669 (3) | 0.5988 (8) | 0.4787 (5) | 0.090 (3) | |
H320 | 0.474682 | 0.638163 | 0.502902 | 0.108* | |
C315 | 0.2816 (3) | 0.4678 (6) | 0.3299 (4) | 0.094 (4) | |
H315 | 0.266533 | 0.434836 | 0.306111 | 0.113* | |
C319 | 0.4353 (4) | 0.5385 (8) | 0.4779 (5) | 0.100 (4) | |
H319 | 0.423212 | 0.536407 | 0.502585 | 0.120* | |
C317 | 0.2953 (4) | 0.6032 (7) | 0.3712 (4) | 0.103 (4) | |
H317 | 0.290705 | 0.664409 | 0.376283 | 0.124* | |
C318 | 0.3245 (4) | 0.5552 (7) | 0.3992 (5) | 0.108 (5) | |
H318 | 0.339760 | 0.585526 | 0.423882 | 0.130* | |
C313 | 0.2254 (4) | 0.8793 (7) | 0.3106 (5) | 0.095 (4) | |
H313 | 0.247158 | 0.854604 | 0.330853 | 0.114* | |
C333 | 0.5938 (3) | 0.6902 (8) | 0.3810 (5) | 0.094 (3) | |
C312 | 0.2189 (5) | 0.9710 (8) | 0.3082 (6) | 0.110 (4) | |
H312 | 0.236681 | 1.009743 | 0.326927 | 0.131* | |
C311 | 0.1623 (5) | 0.9539 (8) | 0.2550 (7) | 0.125 (5) | |
H311 | 0.139725 | 0.979599 | 0.236442 | 0.150* | |
C310 | 0.1666 (4) | 0.8631 (9) | 0.2544 (6) | 0.112 (4) | |
H310 | 0.147966 | 0.826709 | 0.235494 | 0.134* | |
C01C | 0.5870 (5) | 0.9220 (9) | 0.4940 (6) | 0.118 (5) | |
H01C | 0.605388 | 0.910319 | 0.475947 | 0.141* | |
C302 | 0.1360 (5) | 0.5856 (7) | 0.1815 (6) | 0.155 (9) | |
H302 | 0.129668 | 0.646228 | 0.185574 | 0.186* | |
C334 | 0.6317 (4) | 0.7338 (10) | 0.3874 (7) | 0.123 (5) | |
H334 | 0.641141 | 0.773333 | 0.411213 | 0.147* | |
C335 | 0.6535 (5) | 0.7123 (16) | 0.3551 (7) | 0.138 (6) | |
H335 | 0.678366 | 0.740723 | 0.357937 | 0.166* | |
C332 | 0.5822 (5) | 0.6314 (12) | 0.3448 (6) | 0.127 (5) | |
H332 | 0.557290 | 0.602242 | 0.339338 | 0.153* | |
C301 | 0.1148 (6) | 0.5359 (8) | 0.1477 (7) | 0.181 (11) | |
H301 | 0.093556 | 0.564469 | 0.128371 | 0.217* | |
C330 | 0.5908 (5) | 0.9984 (11) | 0.5230 (7) | 0.133 (6) | |
H330 | 0.612495 | 1.037492 | 0.523913 | 0.159* | |
C331 | 0.6091 (6) | 0.6183 (12) | 0.3175 (7) | 0.137 (6) | |
H331 | 0.602118 | 0.577257 | 0.293878 | 0.165* | |
C323 | 0.4338 (6) | 0.5024 (15) | 0.4082 (6) | 0.109 (4) | 0.681 (17) |
H323 | 0.419573 | 0.475862 | 0.381894 | 0.131* | 0.681 (17) |
C322 | 0.4660 (6) | 0.5563 (15) | 0.4061 (6) | 0.109 (4) | 0.681 (17) |
H322 | 0.474559 | 0.563590 | 0.379308 | 0.131* | 0.681 (17) |
I305 | 0.3865 (3) | 0.2604 (3) | 0.4137 (5) | 0.156 (3) | 0.52 (2) |
Zn33 | 0.3729 (2) | 0.4097 (6) | 0.4441 (3) | 0.102 (3) | 0.52 (2) |
I306 | 0.35186 (19) | 0.4283 (8) | 0.5170 (3) | 0.181 (3) | 0.52 (2) |
I302 | 0.02684 (15) | 0.3441 (3) | 0.12487 (16) | 0.178 (2) | 0.5744 |
Zn31 | 0.0847 (2) | 0.3773 (5) | 0.0912 (2) | 0.116 (3) | 0.5744 |
I301 | 0.12530 (15) | 0.2699 (3) | 0.05551 (18) | 0.164 (2) | 0.5744 |
Zn42 | 0.1868 (3) | 1.1475 (4) | 0.2903 (3) | 0.130 (4) | 0.4331 |
I403 | 0.14803 (19) | 1.1961 (3) | 0.2150 (2) | 0.197 (3) | 0.4331 |
I404 | 0.25141 (10) | 1.21911 (18) | 0.3220 (2) | 0.1456 (15) | 0.4331 |
I504 | 0.2622 (5) | 1.1956 (14) | 0.3512 (5) | 0.080* | 0.0468 |
I503 | 0.1440 (5) | 1.2119 (16) | 0.2327 (6) | 0.080* | 0.0468 |
Zn52 | 0.1848 (15) | 1.153 (4) | 0.3071 (18) | 0.080* | 0.0468 |
I502 | 0.0100 (7) | 0.3709 (16) | 0.1182 (8) | 0.080* | 0.0392 |
I501 | 0.1022 (6) | 0.2533 (14) | 0.0842 (7) | 0.080* | 0.0392 |
Zn51 | 0.0731 (5) | 0.4052 (18) | 0.0940 (9) | 0.080* | 0.0392 |
O2A | 0.5178 (13) | 0.310 (3) | 0.3922 (13) | 0.101 (10) | 0.1855 |
O3A | 0.4316 (10) | 0.278 (2) | 0.2545 (10) | 0.092 (8) | 0.1855 |
C8A | 0.4995 (10) | 0.258 (2) | 0.3594 (9) | 0.095 (9) | 0.1855 |
C9A | 0.5068 (11) | 0.167 (2) | 0.3629 (11) | 0.100 (10) | 0.1855 |
H9A | 0.523870 | 0.143646 | 0.388342 | 0.120* | 0.1855 |
C10A | 0.4891 (12) | 0.1100 (16) | 0.3292 (13) | 0.105 (11) | 0.1855 |
H10A | 0.494149 | 0.047665 | 0.331597 | 0.126* | 0.1855 |
C11A | 0.4642 (11) | 0.1443 (16) | 0.2919 (12) | 0.092 (10) | 0.1855 |
H11A | 0.452094 | 0.105323 | 0.268912 | 0.110* | 0.1855 |
C12A | 0.4568 (8) | 0.2356 (17) | 0.2884 (9) | 0.081 (8) | 0.1855 |
C7A | 0.4745 (9) | 0.2926 (14) | 0.3221 (9) | 0.086 (8) | 0.1855 |
C15A | 0.4161 (19) | 0.224 (4) | 0.2165 (14) | 0.114 (19) | 0.1855 |
H15A | 0.387280 | 0.224053 | 0.211115 | 0.171* | 0.1855 |
H15B | 0.425973 | 0.162992 | 0.221741 | 0.171* | 0.1855 |
H15C | 0.424611 | 0.248843 | 0.190804 | 0.171* | 0.1855 |
C14A | 0.5472 (19) | 0.272 (6) | 0.4265 (16) | 0.12 (2) | 0.1855 |
H14A | 0.542997 | 0.207923 | 0.428068 | 0.182* | 0.1855 |
H14B | 0.545489 | 0.299977 | 0.454662 | 0.182* | 0.1855 |
H14C | 0.573343 | 0.283778 | 0.420436 | 0.182* | 0.1855 |
C423 | 0.4523 (8) | 0.460 (2) | 0.4287 (13) | 0.109 (4) | 0.319 (17) |
H423 | 0.451448 | 0.401753 | 0.416394 | 0.131* | 0.319 (17) |
C422 | 0.4853 (9) | 0.5127 (17) | 0.4283 (12) | 0.109 (4) | 0.319 (17) |
H422 | 0.506759 | 0.490344 | 0.417027 | 0.131* | 0.319 (17) |
C13A | 0.5341 (11) | 0.413 (3) | 0.305 (2) | 0.108 (12) | 0.1855 |
H13A | 0.547835 | 0.385299 | 0.332654 | 0.129* | 0.1855 |
H13B | 0.529356 | 0.366573 | 0.281817 | 0.129* | 0.1855 |
C4A | 0.4663 (8) | 0.3899 (14) | 0.3173 (12) | 0.096 (8) | 0.1855 |
C5A | 0.4951 (8) | 0.4499 (17) | 0.3107 (12) | 0.099 (9) | 0.1855 |
C6A | 0.4871 (11) | 0.5409 (16) | 0.3084 (15) | 0.105 (11) | 0.1855 |
H6A | 0.506783 | 0.581956 | 0.303937 | 0.126* | 0.1855 |
C1A | 0.4504 (11) | 0.5720 (15) | 0.3128 (14) | 0.093 (10) | 0.1855 |
H1A | 0.444973 | 0.634242 | 0.311317 | 0.111* | 0.1855 |
C2A | 0.4217 (8) | 0.5120 (19) | 0.3194 (13) | 0.087 (9) | 0.1855 |
H2A | 0.396561 | 0.533222 | 0.322429 | 0.104* | 0.1855 |
C3A | 0.4296 (8) | 0.4209 (18) | 0.3216 (13) | 0.089 (10) | 0.1855 |
H3A | 0.409958 | 0.379914 | 0.326160 | 0.107* | 0.1855 |
O1A | 0.5584 (11) | 0.480 (3) | 0.2928 (14) | 0.108 (12) | 0.1855 |
H1AA | 0.550993 | 0.530610 | 0.299790 | 0.163* | 0.1855 |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
I402 | 0.1066 (19) | 0.0671 (15) | 0.088 (2) | −0.0115 (13) | −0.0195 (15) | −0.0135 (14) |
I401 | 0.0951 (14) | 0.0478 (16) | 0.121 (3) | 0.0028 (10) | −0.0137 (14) | 0.0002 (15) |
I405 | 0.147 (3) | 0.075 (2) | 0.164 (3) | 0.029 (2) | 0.001 (4) | 0.0048 (19) |
I406 | 0.097 (3) | 0.171 (4) | 0.166 (4) | 0.003 (2) | 0.040 (3) | 0.048 (4) |
I303 | 0.1640 (19) | 0.0508 (10) | 0.0940 (10) | 0.0186 (10) | 0.0097 (11) | 0.0093 (8) |
I304 | 0.1225 (17) | 0.0490 (8) | 0.1317 (15) | −0.0186 (10) | 0.0403 (11) | −0.0208 (9) |
Zn43 | 0.072 (4) | 0.067 (3) | 0.138 (5) | −0.009 (2) | −0.002 (4) | 0.015 (3) |
Zn41 | 0.091 (3) | 0.040 (4) | 0.118 (6) | −0.011 (2) | −0.040 (3) | −0.007 (3) |
Zn32 | 0.113 (3) | 0.0363 (16) | 0.092 (2) | 0.0011 (16) | 0.0175 (18) | −0.0043 (14) |
N302 | 0.087 (5) | 0.032 (3) | 0.096 (5) | −0.012 (3) | −0.030 (4) | 0.011 (3) |
N308 | 0.077 (5) | 0.058 (5) | 0.091 (5) | −0.004 (4) | −0.019 (4) | −0.009 (4) |
N310 | 0.077 (5) | 0.053 (4) | 0.104 (6) | 0.002 (4) | −0.010 (5) | 0.000 (4) |
N304 | 0.099 (6) | 0.035 (4) | 0.095 (5) | −0.017 (4) | −0.023 (4) | 0.000 (4) |
N303 | 0.093 (5) | 0.027 (3) | 0.099 (5) | −0.003 (3) | −0.024 (4) | 0.007 (3) |
N312 | 0.107 (7) | 0.063 (6) | 0.115 (7) | 0.000 (5) | −0.037 (6) | −0.016 (5) |
N309 | 0.078 (5) | 0.052 (4) | 0.124 (7) | −0.005 (4) | 0.005 (5) | −0.010 (5) |
N307 | 0.078 (5) | 0.075 (6) | 0.106 (7) | −0.017 (4) | −0.010 (5) | −0.002 (5) |
N306 | 0.087 (5) | 0.048 (4) | 0.112 (6) | −0.014 (4) | −0.033 (5) | 0.014 (4) |
N301 | 0.125 (7) | 0.041 (4) | 0.122 (7) | −0.022 (4) | −0.064 (6) | 0.021 (4) |
C325 | 0.067 (5) | 0.053 (5) | 0.096 (7) | −0.003 (4) | −0.020 (5) | −0.001 (5) |
C324 | 0.067 (5) | 0.052 (5) | 0.090 (6) | 0.004 (4) | −0.001 (5) | −0.010 (4) |
N305 | 0.116 (8) | 0.047 (5) | 0.171 (11) | 0.009 (5) | 0.032 (8) | 0.011 (6) |
C306 | 0.081 (6) | 0.032 (4) | 0.100 (6) | −0.012 (4) | −0.020 (5) | 0.008 (4) |
C308 | 0.080 (5) | 0.035 (4) | 0.096 (6) | −0.013 (4) | −0.021 (5) | 0.007 (4) |
C327 | 0.074 (6) | 0.053 (5) | 0.098 (7) | −0.006 (4) | −0.026 (5) | −0.003 (5) |
C328 | 0.074 (6) | 0.055 (5) | 0.095 (7) | 0.006 (4) | −0.024 (5) | −0.011 (5) |
N311 | 0.135 (10) | 0.057 (5) | 0.171 (12) | −0.005 (6) | 0.068 (9) | −0.009 (7) |
C316 | 0.092 (6) | 0.036 (4) | 0.090 (6) | −0.010 (4) | −0.018 (5) | 0.007 (4) |
C321 | 0.073 (5) | 0.049 (5) | 0.109 (8) | 0.001 (4) | 0.003 (5) | −0.017 (5) |
C303 | 0.087 (6) | 0.038 (4) | 0.103 (7) | −0.016 (4) | −0.030 (5) | 0.012 (4) |
C307 | 0.080 (6) | 0.033 (4) | 0.102 (7) | −0.005 (4) | −0.013 (5) | 0.003 (4) |
C309 | 0.095 (7) | 0.029 (4) | 0.112 (7) | −0.005 (4) | −0.005 (6) | 0.001 (4) |
C304 | 0.085 (6) | 0.053 (5) | 0.088 (6) | 0.003 (4) | −0.029 (5) | −0.001 (5) |
C305 | 0.115 (8) | 0.047 (5) | 0.094 (7) | 0.001 (5) | −0.035 (6) | 0.002 (5) |
C329 | 0.099 (7) | 0.058 (6) | 0.097 (7) | 0.017 (5) | −0.037 (6) | −0.009 (5) |
C314 | 0.095 (7) | 0.052 (5) | 0.127 (9) | −0.012 (5) | −0.046 (7) | 0.010 (6) |
C326 | 0.067 (5) | 0.054 (5) | 0.116 (8) | 0.003 (4) | −0.004 (5) | −0.009 (5) |
C320 | 0.083 (6) | 0.067 (6) | 0.111 (8) | −0.024 (5) | −0.002 (6) | −0.005 (6) |
C315 | 0.101 (7) | 0.037 (4) | 0.118 (8) | −0.008 (4) | −0.038 (6) | 0.000 (5) |
C319 | 0.095 (7) | 0.069 (7) | 0.125 (9) | −0.020 (6) | 0.001 (7) | −0.002 (7) |
C317 | 0.114 (8) | 0.043 (5) | 0.118 (8) | −0.007 (5) | −0.053 (7) | 0.003 (5) |
C318 | 0.115 (8) | 0.047 (5) | 0.128 (9) | −0.019 (5) | −0.056 (7) | 0.007 (6) |
C313 | 0.101 (7) | 0.037 (5) | 0.135 (9) | −0.008 (5) | −0.005 (7) | −0.014 (5) |
C333 | 0.085 (7) | 0.063 (6) | 0.131 (9) | −0.003 (5) | 0.014 (7) | −0.003 (6) |
C312 | 0.125 (10) | 0.048 (6) | 0.152 (12) | −0.019 (6) | 0.020 (9) | −0.018 (7) |
C311 | 0.125 (10) | 0.045 (6) | 0.186 (15) | 0.000 (6) | −0.008 (10) | 0.021 (8) |
C310 | 0.107 (9) | 0.062 (7) | 0.150 (12) | 0.013 (6) | −0.012 (8) | 0.017 (7) |
C01C | 0.123 (10) | 0.077 (8) | 0.153 (13) | −0.025 (7) | 0.028 (9) | −0.024 (8) |
C302 | 0.179 (14) | 0.031 (5) | 0.186 (15) | 0.008 (6) | −0.120 (12) | −0.007 (6) |
C334 | 0.098 (9) | 0.086 (9) | 0.192 (16) | −0.019 (7) | 0.049 (10) | −0.017 (10) |
C335 | 0.107 (10) | 0.166 (18) | 0.152 (14) | −0.030 (11) | 0.052 (11) | 0.010 (14) |
C332 | 0.130 (11) | 0.112 (12) | 0.142 (13) | −0.021 (9) | 0.035 (10) | −0.045 (10) |
C301 | 0.201 (16) | 0.040 (6) | 0.216 (17) | 0.011 (7) | −0.153 (15) | −0.015 (8) |
C330 | 0.103 (10) | 0.085 (10) | 0.196 (17) | −0.024 (8) | 0.000 (11) | −0.044 (11) |
C331 | 0.149 (14) | 0.095 (10) | 0.186 (17) | −0.011 (10) | 0.075 (13) | −0.041 (11) |
C323 | 0.117 (10) | 0.111 (11) | 0.082 (8) | −0.045 (8) | −0.017 (6) | −0.021 (7) |
C322 | 0.117 (10) | 0.111 (11) | 0.082 (8) | −0.045 (8) | −0.017 (6) | −0.021 (7) |
I305 | 0.150 (3) | 0.0494 (16) | 0.208 (5) | −0.0022 (16) | −0.097 (3) | 0.0293 (19) |
Zn33 | 0.087 (4) | 0.066 (3) | 0.119 (4) | −0.025 (3) | −0.052 (3) | 0.045 (3) |
I306 | 0.126 (3) | 0.244 (7) | 0.149 (3) | −0.035 (3) | −0.027 (3) | 0.121 (4) |
I302 | 0.218 (4) | 0.133 (3) | 0.128 (3) | −0.113 (3) | −0.087 (2) | 0.058 (2) |
Zn31 | 0.162 (6) | 0.043 (3) | 0.098 (3) | −0.014 (3) | −0.075 (3) | 0.018 (2) |
I301 | 0.254 (5) | 0.0551 (14) | 0.133 (3) | 0.031 (3) | −0.069 (3) | 0.0061 (13) |
Zn42 | 0.143 (6) | 0.0324 (19) | 0.245 (14) | −0.007 (3) | 0.108 (6) | −0.008 (5) |
I403 | 0.260 (6) | 0.079 (2) | 0.300 (7) | 0.059 (3) | 0.168 (5) | 0.086 (3) |
I404 | 0.118 (2) | 0.0538 (15) | 0.288 (5) | −0.0360 (15) | 0.096 (3) | −0.051 (2) |
O2A | 0.11 (2) | 0.10 (2) | 0.089 (17) | 0.026 (18) | 0.030 (14) | −0.003 (15) |
O3A | 0.087 (18) | 0.076 (18) | 0.118 (17) | −0.010 (14) | 0.034 (13) | −0.040 (14) |
C8A | 0.09 (2) | 0.098 (17) | 0.104 (17) | 0.009 (16) | 0.045 (14) | −0.007 (13) |
C9A | 0.11 (2) | 0.098 (18) | 0.11 (2) | 0.012 (17) | 0.054 (18) | 0.002 (15) |
C10A | 0.11 (3) | 0.10 (2) | 0.12 (2) | 0.011 (19) | 0.063 (19) | −0.010 (15) |
C11A | 0.09 (2) | 0.076 (15) | 0.13 (2) | −0.018 (15) | 0.053 (18) | −0.020 (16) |
C12A | 0.064 (17) | 0.076 (14) | 0.118 (17) | −0.016 (13) | 0.052 (13) | −0.024 (13) |
C7A | 0.089 (18) | 0.075 (13) | 0.102 (16) | 0.001 (12) | 0.042 (13) | −0.019 (12) |
C15A | 0.13 (4) | 0.09 (4) | 0.12 (3) | 0.00 (3) | 0.04 (2) | −0.06 (3) |
C14A | 0.13 (4) | 0.14 (5) | 0.10 (2) | 0.05 (3) | 0.03 (2) | 0.00 (3) |
C423 | 0.117 (10) | 0.111 (11) | 0.082 (8) | −0.045 (8) | −0.017 (6) | −0.021 (7) |
C422 | 0.117 (10) | 0.111 (11) | 0.082 (8) | −0.045 (8) | −0.017 (6) | −0.021 (7) |
C13A | 0.12 (2) | 0.11 (2) | 0.11 (3) | 0.000 (17) | 0.06 (2) | −0.02 (2) |
C4A | 0.112 (18) | 0.073 (13) | 0.11 (2) | −0.005 (12) | 0.034 (17) | −0.025 (14) |
C5A | 0.126 (19) | 0.075 (15) | 0.11 (2) | −0.004 (14) | 0.058 (19) | −0.024 (18) |
C6A | 0.14 (2) | 0.073 (15) | 0.11 (3) | −0.007 (16) | 0.05 (2) | −0.03 (2) |
C1A | 0.13 (2) | 0.066 (17) | 0.09 (2) | −0.004 (14) | 0.03 (2) | −0.01 (2) |
C2A | 0.11 (2) | 0.067 (16) | 0.08 (2) | −0.008 (14) | 0.008 (19) | −0.025 (17) |
C3A | 0.105 (19) | 0.069 (15) | 0.10 (2) | −0.005 (14) | 0.025 (19) | −0.021 (18) |
O1A | 0.10 (2) | 0.14 (3) | 0.08 (2) | −0.03 (2) | 0.007 (18) | −0.01 (2) |
Geometric parameters (Å, º) top I402—Zn41 | 2.512 (11) | C317—H317 | 0.9500 |
I401—Zn41 | 2.543 (10) | C317—C318 | 1.389 (15) |
I405—Zn43 | 2.517 (9) | C318—H318 | 0.9500 |
I406—Zn43 | 2.548 (10) | C313—H313 | 0.9500 |
I303—Zn32 | 2.526 (5) | C313—C312 | 1.391 (16) |
I304—Zn32 | 2.526 (5) | C333—C334 | 1.442 (18) |
Zn43—N307 | 2.059 (12) | C333—C332 | 1.42 (2) |
Zn43—N306 | 2.071 (11) | C312—H312 | 0.9500 |
Zn41—N312i | 2.101 (16) | C311—H311 | 0.9500 |
Zn41—N301 | 2.078 (12) | C311—C310 | 1.368 (18) |
Zn32—N305 | 2.088 (11) | C310—H310 | 0.9500 |
Zn32—N311ii | 2.089 (15) | C01C—H01C | 0.9500 |
N302—C306 | 1.334 (12) | C01C—C330 | 1.45 (2) |
N302—C308 | 1.361 (12) | C302—H302 | 0.9500 |
N308—C325 | 1.362 (14) | C302—C301 | 1.367 (17) |
N308—C324 | 1.330 (13) | C334—H334 | 0.9500 |
N310—C325 | 1.314 (15) | C334—C335 | 1.42 (2) |
N310—C326 | 1.346 (14) | C335—H335 | 0.9500 |
N304—C308 | 1.310 (12) | C335—Zn52iv | 2.21 (5) |
N304—C307 | 1.338 (12) | C332—H332 | 0.9500 |
N303—C306 | 1.345 (12) | C332—C331 | 1.40 (2) |
N303—C307 | 1.316 (12) | C301—H301 | 0.9500 |
N312—C329 | 1.283 (17) | C330—H330 | 0.9500 |
N312—C330 | 1.31 (2) | C331—H331 | 0.9500 |
N312—Zn31iii | 2.088 (12) | C323—H323 | 0.9500 |
N312—Zn51iii | 1.82 (3) | C323—C322 | 1.39 (2) |
N309—C324 | 1.331 (15) | C322—H322 | 0.9500 |
N309—C326 | 1.344 (14) | I305—Zn33 | 2.509 (9) |
N307—C319 | 1.281 (16) | Zn33—I306 | 2.542 (9) |
N307—C323 | 1.32 (2) | I302—Zn31 | 2.504 (9) |
N307—Zn33 | 2.059 (11) | Zn31—I301 | 2.542 (8) |
N307—C423 | 1.32 (3) | Zn42—I403 | 2.549 (11) |
N306—C314 | 1.324 (14) | Zn42—I404 | 2.493 (9) |
N306—C318 | 1.312 (15) | I504—Zn52 | 2.82 (6) |
N306—Zn33 | 2.078 (10) | I503—Zn52 | 2.60 (6) |
N301—C305 | 1.307 (13) | I502—Zn51 | 2.515 (17) |
N301—C301 | 1.331 (16) | I501—Zn51 | 2.534 (18) |
N301—Zn31 | 2.082 (10) | O2A—C8A | 1.33 (5) |
N301—Zn51 | 2.081 (19) | O2A—C14A | 1.43 (2) |
C325—C327 | 1.503 (15) | O3A—C12A | 1.378 (19) |
C324—C321 | 1.463 (15) | O3A—C15A | 1.440 (19) |
N305—C312 | 1.371 (19) | C8A—C9A | 1.3900 |
N305—C311 | 1.289 (19) | C8A—C7A | 1.3900 |
N305—Zn42 | 2.143 (11) | C9A—H9A | 0.9500 |
N305—Zn52 | 2.37 (6) | C9A—C10A | 1.3900 |
C306—C303 | 1.478 (13) | C10A—H10A | 0.9500 |
C308—C316 | 1.484 (13) | C10A—C11A | 1.3900 |
C327—C328 | 1.362 (17) | C11A—H11A | 0.9500 |
C327—C01C | 1.342 (18) | C11A—C12A | 1.3900 |
C328—H328 | 0.9500 | C12A—C7A | 1.3900 |
C328—C329 | 1.400 (15) | C7A—C4A | 1.486 (18) |
N311—C335 | 1.28 (2) | C15A—H15A | 0.9800 |
N311—C331 | 1.32 (2) | C15A—H15B | 0.9798 |
N311—Zn42iv | 1.982 (15) | C15A—H15C | 0.9802 |
N311—Zn52iv | 1.61 (5) | C14A—H14A | 0.9800 |
C316—C315 | 1.412 (14) | C14A—H14B | 0.9800 |
C316—C317 | 1.361 (14) | C14A—H14C | 0.9800 |
C321—C320 | 1.343 (18) | C423—H423 | 0.9500 |
C321—C322 | 1.426 (18) | C423—C422 | 1.39 (3) |
C321—C422 | 1.41 (2) | C422—H422 | 0.9500 |
C303—C304 | 1.386 (14) | C13A—H13A | 0.9900 |
C303—C302 | 1.371 (14) | C13A—H13B | 0.9900 |
C307—C309 | 1.507 (12) | C13A—C5A | 1.506 (17) |
C309—C313 | 1.376 (15) | C13A—O1A | 1.41 (2) |
C309—C310 | 1.399 (17) | C4A—C5A | 1.3900 |
C304—H304 | 0.9500 | C4A—C3A | 1.3900 |
C304—C305 | 1.349 (14) | C5A—C6A | 1.3900 |
C305—H305 | 0.9500 | C6A—H6A | 0.9500 |
C329—H329 | 0.9500 | C6A—C1A | 1.3900 |
C314—H314 | 0.9500 | C1A—H1A | 0.9500 |
C314—C315 | 1.362 (14) | C1A—C2A | 1.3900 |
C326—C333 | 1.458 (18) | C2A—H2A | 0.9500 |
C320—H320 | 0.9500 | C2A—C3A | 1.3900 |
C320—C319 | 1.417 (16) | C3A—H3A | 0.9500 |
C315—H315 | 0.9500 | O1A—H1AA | 0.8400 |
C319—H319 | 0.9500 | | |
| | | |
I405—Zn43—I406 | 126.5 (4) | C313—C312—H312 | 119.6 |
N307—Zn43—I405 | 109.5 (5) | N305—C311—H311 | 118.3 |
N307—Zn43—I406 | 104.3 (5) | N305—C311—C310 | 123.3 (14) |
N307—Zn43—N306 | 101.5 (5) | C310—C311—H311 | 118.3 |
N306—Zn43—I405 | 110.9 (5) | C309—C310—H310 | 121.0 |
N306—Zn43—I406 | 101.2 (5) | C311—C310—C309 | 118.1 (13) |
I402—Zn41—I401 | 124.5 (5) | C311—C310—H310 | 121.0 |
N312i—Zn41—I402 | 113.4 (6) | C327—C01C—H01C | 122.1 |
N312i—Zn41—I401 | 105.2 (6) | C327—C01C—C330 | 115.8 (16) |
N301—Zn41—I402 | 106.9 (6) | C330—C01C—H01C | 122.1 |
N301—Zn41—I401 | 106.1 (6) | C303—C302—H302 | 121.3 |
N301—Zn41—N312i | 97.1 (6) | C301—C302—C303 | 117.3 (11) |
I304—Zn32—I303 | 120.9 (2) | C301—C302—H302 | 121.3 |
N305—Zn32—I303 | 109.5 (4) | C333—C334—H334 | 123.0 |
N305—Zn32—I304 | 108.5 (4) | C335—C334—C333 | 114.0 (16) |
N305—Zn32—N311ii | 99.7 (5) | C335—C334—H334 | 123.0 |
N311ii—Zn32—I303 | 113.8 (5) | N311—C335—C334 | 127.4 (15) |
N311ii—Zn32—I304 | 102.2 (5) | N311—C335—H335 | 116.3 |
C306—N302—C308 | 114.1 (8) | N311—C335—Zn52iv | 45.9 (17) |
C324—N308—C325 | 112.6 (10) | C334—C335—H335 | 116.3 |
C325—N310—C326 | 114.2 (9) | C334—C335—Zn52iv | 169 (2) |
C308—N304—C307 | 114.9 (8) | C333—C332—H332 | 121.6 |
C307—N303—C306 | 115.4 (8) | C331—C332—C333 | 116.8 (15) |
C329—N312—Zn41iii | 119.7 (12) | C331—C332—H332 | 121.6 |
C329—N312—C330 | 118.5 (12) | N301—C301—C302 | 124.9 (10) |
C329—N312—Zn31iii | 128.3 (12) | N301—C301—H301 | 117.5 |
C329—N312—Zn51iii | 112.9 (14) | C302—C301—H301 | 117.5 |
C330—N312—Zn41iii | 121.2 (10) | N312—C330—C01C | 123.8 (14) |
C330—N312—Zn31iii | 112.9 (10) | N312—C330—H330 | 118.1 |
C330—N312—Zn51iii | 127.4 (12) | C01C—C330—H330 | 118.1 |
C324—N309—C326 | 115.2 (9) | N311—C331—C332 | 124.6 (17) |
C319—N307—Zn43 | 128.5 (10) | N311—C331—H331 | 117.7 |
C319—N307—C323 | 117.6 (12) | C332—C331—H331 | 117.7 |
C319—N307—Zn33 | 120.4 (10) | N307—C323—H323 | 118.7 |
C319—N307—C423 | 108.5 (15) | N307—C323—C322 | 122.6 (14) |
C323—N307—Zn43 | 112.1 (9) | C322—C323—H323 | 118.7 |
C423—N307—Zn33 | 123.1 (13) | C321—C322—H322 | 120.8 |
C314—N306—Zn43 | 118.3 (8) | C323—C322—C321 | 118.5 (17) |
C314—N306—Zn33 | 124.7 (8) | C323—C322—H322 | 120.8 |
C318—N306—Zn43 | 123.7 (8) | N307—Zn33—N306 | 101.3 (5) |
C318—N306—C314 | 118.0 (9) | N307—Zn33—I305 | 106.5 (5) |
C318—N306—Zn33 | 117.0 (8) | N307—Zn33—I306 | 108.5 (5) |
C305—N301—Zn41 | 124.9 (8) | N306—Zn33—I305 | 105.1 (5) |
C305—N301—C301 | 116.5 (9) | N306—Zn33—I306 | 110.3 (6) |
C305—N301—Zn31 | 121.2 (8) | I305—Zn33—I306 | 123.1 (4) |
C305—N301—Zn51 | 135.3 (11) | N312i—Zn31—I302 | 104.6 (5) |
C301—N301—Zn41 | 117.1 (8) | N312i—Zn31—I301 | 109.0 (5) |
C301—N301—Zn31 | 122.1 (7) | N301—Zn31—N312i | 97.4 (5) |
C301—N301—Zn51 | 106.7 (10) | N301—Zn31—I302 | 103.0 (5) |
N308—C325—C327 | 114.5 (11) | N301—Zn31—I301 | 109.8 (5) |
N310—C325—N308 | 127.2 (10) | I302—Zn31—I301 | 128.6 (3) |
N310—C325—C327 | 118.2 (10) | N305—Zn42—I403 | 98.9 (5) |
N308—C324—N309 | 126.1 (9) | N305—Zn42—I404 | 116.8 (5) |
N308—C324—C321 | 116.2 (10) | N311ii—Zn42—N305 | 101.4 (6) |
N309—C324—C321 | 117.7 (9) | N311ii—Zn42—I403 | 97.4 (6) |
C312—N305—Zn32 | 127.1 (9) | N311ii—Zn42—I404 | 118.7 (6) |
C312—N305—Zn42 | 107.9 (9) | I404—Zn42—I403 | 119.8 (3) |
C312—N305—Zn52 | 101.7 (16) | N305—Zn52—I504 | 106.5 (19) |
C311—N305—Zn32 | 113.0 (9) | N305—Zn52—I503 | 93 (2) |
C311—N305—C312 | 119.8 (10) | N311ii—Zn52—N305 | 105 (3) |
C311—N305—Zn42 | 131.9 (10) | N311ii—Zn52—C335ii | 34.9 (12) |
C311—N305—Zn52 | 135.0 (16) | N311ii—Zn52—I504 | 131 (3) |
N302—C306—N303 | 124.4 (8) | N311ii—Zn52—I503 | 84 (2) |
N302—C306—C303 | 117.6 (8) | C335ii—Zn52—N305 | 133 (3) |
N303—C306—C303 | 117.8 (8) | C335ii—Zn52—I504 | 98 (2) |
N302—C308—C316 | 115.8 (8) | C335ii—Zn52—I503 | 102 (2) |
N304—C308—N302 | 125.4 (8) | I503—Zn52—I504 | 130 (2) |
N304—C308—C316 | 118.8 (8) | N312i—Zn51—N301 | 106.6 (13) |
C328—C327—C325 | 122.6 (10) | N312i—Zn51—I502 | 112.6 (12) |
C01C—C327—C325 | 117.3 (13) | N312i—Zn51—I501 | 118.1 (14) |
C01C—C327—C328 | 120.0 (11) | N301—Zn51—I502 | 119.5 (15) |
C327—C328—H328 | 120.3 | N301—Zn51—I501 | 95.1 (10) |
C327—C328—C329 | 119.5 (11) | I502—Zn51—I501 | 104.3 (12) |
C329—C328—H328 | 120.3 | C8A—O2A—C14A | 120 (4) |
C335—N311—Zn32iv | 126.9 (11) | C12A—O3A—C15A | 116 (2) |
C335—N311—C331 | 117.8 (14) | O2A—C8A—C9A | 117 (3) |
C335—N311—Zn42iv | 110.2 (11) | O2A—C8A—C7A | 123 (3) |
C335—N311—Zn52iv | 99 (2) | C9A—C8A—C7A | 120.0 |
C331—N311—Zn32iv | 114.8 (13) | C8A—C9A—H9A | 120.0 |
C331—N311—Zn42iv | 131.8 (12) | C10A—C9A—C8A | 120.0 |
C331—N311—Zn52iv | 142 (2) | C10A—C9A—H9A | 120.0 |
C315—C316—C308 | 120.0 (8) | C9A—C10A—H10A | 120.0 |
C317—C316—C308 | 120.7 (9) | C9A—C10A—C11A | 120.0 |
C317—C316—C315 | 119.2 (9) | C11A—C10A—H10A | 120.0 |
C320—C321—C324 | 123.2 (10) | C10A—C11A—H11A | 120.0 |
C320—C321—C322 | 115.2 (12) | C12A—C11A—C10A | 120.0 |
C320—C321—C422 | 107.5 (17) | C12A—C11A—H11A | 120.0 |
C322—C321—C324 | 119.7 (13) | O3A—C12A—C11A | 126.4 (18) |
C422—C321—C324 | 121.0 (15) | O3A—C12A—C7A | 113.5 (18) |
C304—C303—C306 | 122.7 (8) | C7A—C12A—C11A | 120.0 |
C302—C303—C306 | 119.3 (9) | C8A—C7A—C4A | 121.2 (14) |
C302—C303—C304 | 118.0 (9) | C12A—C7A—C8A | 120.0 |
N304—C307—C309 | 118.4 (8) | C12A—C7A—C4A | 118.8 (14) |
N303—C307—N304 | 125.3 (8) | O3A—C15A—H15A | 109.5 |
N303—C307—C309 | 116.3 (8) | O3A—C15A—H15B | 109.5 |
C313—C309—C307 | 120.9 (9) | O3A—C15A—H15C | 109.5 |
C313—C309—C310 | 119.9 (10) | H15A—C15A—H15B | 109.5 |
C310—C309—C307 | 119.2 (10) | H15A—C15A—H15C | 109.5 |
C303—C304—H304 | 120.2 | H15B—C15A—H15C | 109.5 |
C305—C304—C303 | 119.6 (9) | O2A—C14A—H14A | 109.5 |
C305—C304—H304 | 120.2 | O2A—C14A—H14B | 109.5 |
N301—C305—C304 | 123.6 (10) | O2A—C14A—H14C | 109.5 |
N301—C305—H305 | 118.2 | H14A—C14A—H14B | 109.5 |
C304—C305—H305 | 118.2 | H14A—C14A—H14C | 109.5 |
N312—C329—C328 | 122.4 (14) | H14B—C14A—H14C | 109.5 |
N312—C329—H329 | 118.8 | N307—C423—H423 | 118.3 |
C328—C329—H329 | 118.8 | N307—C423—C422 | 123 (2) |
N306—C314—H314 | 118.4 | C422—C423—H423 | 118.3 |
N306—C314—C315 | 123.3 (11) | C321—C422—H422 | 121.0 |
C315—C314—H314 | 118.4 | C423—C422—C321 | 118 (2) |
N310—C326—C333 | 117.3 (10) | C423—C422—H422 | 121.0 |
N309—C326—N310 | 124.4 (11) | H13A—C13A—H13B | 107.9 |
N309—C326—C333 | 118.2 (10) | C5A—C13A—H13A | 109.2 |
C321—C320—H320 | 120.0 | C5A—C13A—H13B | 109.2 |
C321—C320—C319 | 120.1 (12) | O1A—C13A—H13A | 109.2 |
C319—C320—H320 | 120.0 | O1A—C13A—H13B | 109.2 |
C316—C315—H315 | 121.0 | O1A—C13A—C5A | 112 (2) |
C314—C315—C316 | 118.0 (10) | C5A—C4A—C7A | 121.4 (13) |
C314—C315—H315 | 121.0 | C5A—C4A—C3A | 120.0 |
N307—C319—C320 | 122.8 (14) | C3A—C4A—C7A | 118.5 (14) |
N307—C319—H319 | 118.6 | C4A—C5A—C13A | 118.4 (16) |
C320—C319—H319 | 118.6 | C4A—C5A—C6A | 120.0 |
C316—C317—H317 | 121.4 | C6A—C5A—C13A | 121.6 (16) |
C316—C317—C318 | 117.3 (10) | C5A—C6A—H6A | 120.0 |
C318—C317—H317 | 121.4 | C5A—C6A—C1A | 120.0 |
N306—C318—C317 | 124.2 (10) | C1A—C6A—H6A | 120.0 |
N306—C318—H318 | 117.9 | C6A—C1A—H1A | 120.0 |
C317—C318—H318 | 117.9 | C2A—C1A—C6A | 120.0 |
C309—C313—H313 | 121.0 | C2A—C1A—H1A | 120.0 |
C309—C313—C312 | 117.9 (12) | C1A—C2A—H2A | 120.0 |
C312—C313—H313 | 121.0 | C3A—C2A—C1A | 120.0 |
C334—C333—C326 | 119.6 (13) | C3A—C2A—H2A | 120.0 |
C332—C333—C326 | 121.0 (11) | C4A—C3A—H3A | 120.0 |
C332—C333—C334 | 119.3 (14) | C2A—C3A—C4A | 120.0 |
N305—C312—C313 | 120.9 (12) | C2A—C3A—H3A | 120.0 |
N305—C312—H312 | 119.6 | C13A—O1A—H1AA | 109.5 |
| | | |
Zn43—N307—C319—C320 | −176.7 (10) | C326—N309—C324—N308 | −2.2 (15) |
Zn43—N307—C323—C322 | −177 (2) | C326—N309—C324—C321 | 178.0 (9) |
Zn43—N306—C314—C315 | 177.4 (12) | C326—C333—C334—C335 | 177.8 (14) |
Zn43—N306—C318—C317 | −178.8 (13) | C326—C333—C332—C331 | −176.1 (15) |
Zn41iii—N312—C329—C328 | −168.9 (8) | C320—C321—C322—C323 | −12 (3) |
Zn41iii—N312—C330—C01C | 170.6 (14) | C320—C321—C422—C423 | 34 (4) |
Zn41—N301—C305—C304 | −166.4 (12) | C315—C316—C317—C318 | 0 (2) |
Zn41—N301—C301—C302 | 166 (2) | C319—N307—C323—C322 | 16 (3) |
Zn32—N305—C312—C313 | −179.9 (11) | C319—N307—C423—C422 | −33 (4) |
Zn32—N305—C311—C310 | 178.3 (15) | C317—C316—C315—C314 | −1 (2) |
Zn32iv—N311—C335—C334 | 171.1 (15) | C318—N306—C314—C315 | −2 (2) |
Zn32iv—N311—C331—C332 | −170.2 (17) | C313—C309—C310—C311 | 2 (2) |
N302—C306—C303—C304 | 1.8 (18) | C333—C334—C335—N311 | −1 (3) |
N302—C306—C303—C302 | −178.2 (15) | C333—C334—C335—Zn52iv | −49 (12) |
N302—C308—C316—C315 | 1.3 (17) | C333—C332—C331—N311 | −2 (3) |
N302—C308—C316—C317 | −178.1 (12) | C312—N305—C311—C310 | −4 (3) |
N308—C325—C327—C328 | −5.7 (13) | C311—N305—C312—C313 | 2 (2) |
N308—C325—C327—C01C | 171.4 (12) | C310—C309—C313—C312 | −3 (2) |
N308—C324—C321—C320 | −13.9 (15) | C01C—C327—C328—C329 | 1.8 (17) |
N308—C324—C321—C322 | 149.7 (14) | C302—C303—C304—C305 | −1 (2) |
N308—C324—C321—C422 | −158 (2) | C334—C333—C332—C331 | 1 (3) |
N310—C325—C327—C328 | 172.9 (9) | C335—N311—C331—C332 | 2 (3) |
N310—C325—C327—C01C | −10.1 (15) | C332—C333—C334—C335 | 1 (2) |
N310—C326—C333—C334 | 22.0 (17) | C301—N301—C305—C304 | −1 (3) |
N310—C326—C333—C332 | −160.9 (13) | C330—N312—C329—C328 | 2.7 (19) |
N304—C308—C316—C315 | −177.7 (12) | C331—N311—C335—C334 | 0 (3) |
N304—C308—C316—C317 | 2.9 (19) | C331—N311—C335—Zn52iv | 169 (3) |
N304—C307—C309—C313 | 7.8 (19) | C323—N307—C319—C320 | −13 (2) |
N304—C307—C309—C310 | −174.4 (13) | C322—C321—C320—C319 | 15.2 (19) |
N303—C306—C303—C304 | 176.0 (12) | Zn33—N307—C319—C320 | −174.1 (10) |
N303—C306—C303—C302 | −4 (2) | Zn33—N307—C423—C422 | 178 (3) |
N303—C307—C309—C313 | −172.6 (12) | Zn33—N306—C314—C315 | 171.0 (12) |
N303—C307—C309—C310 | 5.2 (18) | Zn33—N306—C318—C317 | −173.0 (13) |
N309—C324—C321—C320 | 166.0 (11) | Zn31iii—N312—C329—C328 | −169.8 (8) |
N309—C324—C321—C322 | −30.4 (18) | Zn31iii—N312—C330—C01C | 172.7 (15) |
N309—C324—C321—C422 | 22 (2) | Zn31—N301—C305—C304 | −175.8 (11) |
N309—C326—C333—C334 | −160.6 (12) | Zn31—N301—C301—C302 | 175 (2) |
N309—C326—C333—C332 | 16.5 (19) | Zn42—N305—C312—C313 | 176.0 (12) |
N307—C323—C322—C321 | −4 (4) | Zn42—N305—C311—C310 | −175.5 (14) |
N307—C423—C422—C321 | −2 (6) | Zn42iv—N311—C335—C334 | −175.9 (18) |
N306—C314—C315—C316 | 3 (2) | Zn42iv—N311—C331—C332 | 176.7 (16) |
C325—N308—C324—N309 | 5.3 (14) | Zn52—N305—C312—C313 | 164.6 (18) |
C325—N308—C324—C321 | −174.9 (8) | Zn52—N305—C311—C310 | −159 (2) |
C325—N310—C326—N309 | 2.7 (15) | Zn52iv—N311—C335—C334 | −169 (3) |
C325—N310—C326—C333 | 179.9 (9) | Zn52iv—N311—C331—C332 | 164 (4) |
C325—C327—C328—C329 | 178.7 (9) | Zn51iii—N312—C329—C328 | −165.4 (10) |
C325—C327—C01C—C330 | −177.2 (13) | Zn51iii—N312—C330—C01C | 165.3 (15) |
C324—N308—C325—N310 | −4.8 (14) | Zn51—N301—C305—C304 | −164.5 (16) |
C324—N308—C325—C327 | 173.6 (8) | Zn51—N301—C301—C302 | 168 (2) |
C324—N309—C326—N310 | −2.2 (16) | O2A—C8A—C9A—C10A | −179 (4) |
C324—N309—C326—C333 | −179.5 (10) | O2A—C8A—C7A—C12A | 179 (4) |
C324—C321—C320—C319 | 179.5 (11) | O2A—C8A—C7A—C4A | −1 (4) |
C324—C321—C322—C323 | −176.8 (18) | O3A—C12A—C7A—C8A | 177 (3) |
C324—C321—C422—C423 | −176 (3) | O3A—C12A—C7A—C4A | −3 (3) |
N305—C311—C310—C309 | 2 (3) | C8A—C9A—C10A—C11A | 0.0 |
C306—N302—C308—N304 | −6.2 (17) | C8A—C7A—C4A—C5A | 70 (3) |
C306—N302—C308—C316 | 174.9 (10) | C8A—C7A—C4A—C3A | −107 (2) |
C306—N303—C307—N304 | −5.2 (18) | C9A—C8A—C7A—C12A | 0.0 |
C306—N303—C307—C309 | 175.2 (10) | C9A—C8A—C7A—C4A | −180 (3) |
C306—C303—C304—C305 | 178.6 (12) | C9A—C10A—C11A—C12A | 0.0 |
C306—C303—C302—C301 | −179.7 (19) | C10A—C11A—C12A—O3A | −177 (4) |
C308—N302—C306—N303 | 5.7 (17) | C10A—C11A—C12A—C7A | 0.0 |
C308—N302—C306—C303 | 179.4 (10) | C11A—C12A—C7A—C8A | 0.0 |
C308—N304—C307—N303 | 4.8 (18) | C11A—C12A—C7A—C4A | 180 (3) |
C308—N304—C307—C309 | −175.6 (11) | C12A—C7A—C4A—C5A | −110 (3) |
C308—C316—C315—C314 | 179.2 (13) | C12A—C7A—C4A—C3A | 74 (3) |
C308—C316—C317—C318 | 179.5 (13) | C7A—C8A—C9A—C10A | 0.0 |
C327—C328—C329—N312 | −3.2 (16) | C7A—C4A—C5A—C13A | 5 (3) |
C327—C01C—C330—N312 | 0 (3) | C7A—C4A—C5A—C6A | −177 (3) |
C328—C327—C01C—C330 | 0 (2) | C7A—C4A—C3A—C2A | 177 (3) |
C316—C317—C318—N306 | 0 (3) | C15A—O3A—C12A—C11A | −10 (6) |
C321—C320—C319—N307 | −3 (2) | C15A—O3A—C12A—C7A | 173 (4) |
C303—C304—C305—N301 | 2 (2) | C14A—O2A—C8A—C9A | 8 (6) |
C303—C302—C301—N301 | 1 (4) | C14A—O2A—C8A—C7A | −171 (5) |
C307—N304—C308—N302 | 1.3 (18) | C423—N307—C319—C320 | 36 (2) |
C307—N304—C308—C316 | −179.8 (11) | C422—C321—C320—C319 | −32 (2) |
C307—N303—C306—N302 | −0.6 (18) | C13A—C5A—C6A—C1A | 178 (2) |
C307—N303—C306—C303 | −174.3 (11) | C4A—C5A—C6A—C1A | 0.0 |
C307—C309—C313—C312 | 175.0 (13) | C5A—C4A—C3A—C2A | 0.0 |
C307—C309—C310—C311 | −176.1 (15) | C5A—C6A—C1A—C2A | 0.0 |
C309—C313—C312—N305 | 1 (2) | C6A—C1A—C2A—C3A | 0.0 |
C304—C303—C302—C301 | 0 (3) | C1A—C2A—C3A—C4A | 0.0 |
C305—N301—C301—C302 | 0 (4) | C3A—C4A—C5A—C13A | −178 (2) |
C329—N312—C330—C01C | −1 (3) | C3A—C4A—C5A—C6A | 0.0 |
C314—N306—C318—C317 | 1 (2) | O1A—C13A—C5A—C4A | 172 (4) |
C326—N310—C325—N308 | 1.1 (14) | O1A—C13A—C5A—C6A | −6 (5) |
C326—N310—C325—C327 | −177.2 (8) | | |
Symmetry codes: (i) x−1/2, −y+3/2, z−1/2; (ii) x−1/2, y+1/2, z; (iii) x+1/2, −y+3/2, z+1/2; (iv) x+1/2, y−1/2, z. |
catena-[bis(mu-2,4,6-tri(pyridin-4-yl)-1,3,5-triazine)-hexaiodo-tri-zinc (4_10_96c)
top Crystal data top C36H24I6N12Zn3 | F(000) = 5856 |
Mr = 1582.18 | Dx = 1.353 Mg m−3 |
Monoclinic, C2/c | Cu Kα radiation, λ = 1.54184 Å |
a = 34.5442 (16) Å | Cell parameters from 7365 reflections |
b = 15.0184 (3) Å | θ = 2.6–69.4° |
c = 30.549 (2) Å | µ = 20.00 mm−1 |
β = 101.346 (5)° | T = 100 K |
V = 15539.0 (13) Å3 | Block, colourless |
Z = 8 | 0.16 × 0.11 × 0.07 mm |
Data collection top Rigaku 007HF diffractometer equipped with Arc)Sec VHF Varimax confocal mirrors and a UG2 goniometer and HyPix Arc-100 detector | 14144 independent reflections |
Radiation source: Rotating anode, Rigaku 007 HF | 9183 reflections with I > 2σ(I) |
Arc)Sec VHF Varimax focusing mirrors monochromator | Rint = 0.049 |
Detector resolution: 10 pixels mm-1 | θmax = 68.3°, θmin = 2.6° |
profile data from ω–scans | h = −41→41 |
Absorption correction: analytical CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. | k = −11→17 |
Tmin = 0.157, Tmax = 0.397 | l = −36→36 |
51976 measured reflections | |
Refinement top Refinement on F2 | Primary atom site location: dual |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.092 | H-atom parameters constrained |
wR(F2) = 0.306 | w = 1/[σ2(Fo2) + (0.1706P)2 + 47.6676P] where P = (Fo2 + 2Fc2)/3 |
S = 1.11 | (Δ/σ)max < 0.001 |
14144 reflections | Δρmax = 1.14 e Å−3 |
631 parameters | Δρmin = −1.13 e Å−3 |
18 restraints | |
Special details top Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. |
Refinement. No guests or solvent were identified from the electron density map, SQUEEZE has been applied to address the residual electron density within the pore. SQUEEZE analysis indicated one void with a volume of 923 Ang**3 and an electron count of 290. This is equivalent to 6.04 cyclohexane molecules or 2.23 BBA-8,12-OMe molecules. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
I302 | 0.52284 (10) | −0.1481 (2) | 0.63160 (15) | 0.1258 (16) | 0.5217 |
I301 | 0.61536 (12) | −0.2394 (3) | 0.55546 (13) | 0.0929 (8) | 0.5217 |
I404 | 0.3905 (3) | 0.7424 (5) | 0.3997 (4) | 0.191 (4) | 0.2549 |
I403 | 0.3515 (2) | 0.5843 (6) | 0.5079 (4) | 0.226 (6) | 0.2549 |
I405 | 0.73113 (12) | 0.2655 (2) | 0.29072 (13) | 0.1128 (10) | 0.4049 |
I406 | 0.62542 (12) | 0.34257 (15) | 0.19354 (10) | 0.1119 (10) | 0.4049 |
Zn31 | 0.5793 (2) | −0.1218 (4) | 0.59366 (15) | 0.080 (2) | 0.5217 |
Zn42 | 0.3728 (4) | 0.5990 (7) | 0.4344 (6) | 0.193 (9) | 0.2549 |
Zn43 | 0.67049 (19) | 0.3599 (4) | 0.2689 (2) | 0.0868 (15) | 0.4049 |
N303 | 0.5209 (3) | 0.2715 (5) | 0.4731 (3) | 0.091 (3) | |
N302 | 0.5735 (3) | 0.2245 (5) | 0.4391 (3) | 0.088 (2) | |
N308 | 0.6806 (2) | 0.8180 (5) | 0.2507 (3) | 0.095 (3) | |
N301 | 0.5643 (3) | −0.0179 (6) | 0.5477 (4) | 0.095 (3) | |
N310 | 0.6208 (3) | 1.0495 (5) | 0.1404 (3) | 0.103 (3) | |
N309 | 0.7187 (3) | 0.9471 (5) | 0.2743 (3) | 0.100 (3) | |
N307 | 0.7339 (3) | 0.8114 (5) | 0.3120 (3) | 0.098 (3) | |
N304 | 0.5382 (3) | 0.3568 (5) | 0.4147 (3) | 0.089 (2) | |
N311 | 0.8297 (3) | 1.0296 (5) | 0.3983 (4) | 0.114 (4) | |
C309 | 0.4840 (3) | 0.4003 (5) | 0.4471 (4) | 0.086 (3) | |
N306 | 0.6878 (4) | 0.4965 (6) | 0.2782 (5) | 0.130 (4) | |
C303 | 0.5520 (4) | 0.1283 (7) | 0.4943 (4) | 0.089 (3) | |
C308 | 0.5664 (3) | 0.2976 (6) | 0.4135 (4) | 0.085 (3) | |
C326 | 0.7405 (3) | 0.8962 (6) | 0.3069 (4) | 0.087 (3) | |
C334 | 0.7701 (3) | 0.9408 (6) | 0.3391 (4) | 0.093 (3) | |
C324 | 0.7057 (3) | 0.7743 (5) | 0.2823 (4) | 0.098 (4) | |
C327 | 0.6652 (3) | 0.9582 (6) | 0.2107 (4) | 0.086 (3) | |
C307 | 0.5169 (3) | 0.3415 (6) | 0.4447 (4) | 0.087 (3) | |
C325 | 0.6913 (3) | 0.9057 (5) | 0.2462 (4) | 0.097 (4) | |
C302 | 0.5283 (3) | 0.1124 (6) | 0.5235 (4) | 0.084 (3) | |
H302 | 0.507892 | 0.153136 | 0.526263 | 0.101* | |
C301 | 0.5339 (3) | 0.0367 (8) | 0.5495 (4) | 0.093 (3) | |
H301 | 0.516150 | 0.023121 | 0.568721 | 0.111* | |
N00W | 0.6434 (4) | 0.3411 (6) | 0.3211 (5) | 0.124 (4) | |
C321 | 0.6971 (3) | 0.6772 (6) | 0.2831 (4) | 0.101 (4) | |
C306 | 0.5487 (4) | 0.2131 (6) | 0.4674 (5) | 0.098 (4) | |
C316 | 0.5927 (3) | 0.3096 (7) | 0.3801 (4) | 0.095 (3) | |
C311 | 0.4347 (3) | 0.4640 (8) | 0.4825 (5) | 0.099 (3) | |
H311 | 0.424682 | 0.469435 | 0.509148 | 0.118* | |
C336 | 0.8076 (4) | 1.0712 (7) | 0.3637 (5) | 0.119 (5) | |
H336 | 0.813177 | 1.132067 | 0.359168 | 0.143* | |
C310 | 0.4654 (4) | 0.4040 (8) | 0.4816 (5) | 0.106 (4) | |
H310 | 0.473364 | 0.364770 | 0.506132 | 0.127* | |
C330 | 0.6490 (4) | 1.0880 (6) | 0.1691 (4) | 0.104 (4) | |
H330 | 0.653370 | 1.149644 | 0.165036 | 0.125* | |
C333 | 0.7947 (4) | 0.8980 (6) | 0.3741 (5) | 0.126 (6) | |
H333 | 0.792509 | 0.835392 | 0.377480 | 0.151* | |
C335 | 0.7780 (4) | 1.0329 (6) | 0.3350 (5) | 0.120 (5) | |
H335 | 0.762402 | 1.067202 | 0.311895 | 0.144* | |
C331 | 0.6726 (3) | 1.0465 (6) | 0.2042 (4) | 0.104 (4) | |
H331 | 0.693200 | 1.077478 | 0.223347 | 0.125* | |
C332 | 0.8224 (4) | 0.9450 (8) | 0.4043 (5) | 0.124 (5) | |
H332 | 0.836554 | 0.915325 | 0.429980 | 0.149* | |
C319 | 0.6637 (5) | 0.5461 (9) | 0.2519 (8) | 0.152 (7) | |
H319 | 0.642966 | 0.519317 | 0.231081 | 0.182* | |
C329 | 0.6144 (5) | 0.9657 (8) | 0.1466 (6) | 0.169 (9) | |
H329 | 0.593063 | 0.937491 | 0.127142 | 0.203* | |
C323 | 0.7167 (4) | 0.5293 (8) | 0.3092 (7) | 0.132 (5) | |
H323 | 0.732231 | 0.490850 | 0.330352 | 0.158* | |
C322 | 0.7239 (4) | 0.6207 (6) | 0.3105 (6) | 0.128 (6) | |
H322 | 0.746650 | 0.644358 | 0.329598 | 0.154* | |
C320 | 0.6671 (4) | 0.6371 (8) | 0.2530 (5) | 0.118 (4) | |
H320 | 0.648732 | 0.672543 | 0.233083 | 0.142* | |
C328 | 0.6371 (5) | 0.9153 (8) | 0.1800 (5) | 0.148 (7) | |
H328 | 0.633385 | 0.852768 | 0.181580 | 0.178* | |
C305 | 0.5870 (4) | −0.0049 (8) | 0.5211 (6) | 0.121 (5) | |
H305 | 0.606989 | −0.047265 | 0.519011 | 0.146* | |
C317 | 0.5829 (5) | 0.3755 (12) | 0.3494 (7) | 0.145 (6) | |
H317 | 0.560749 | 0.413575 | 0.348284 | 0.173* | |
C304 | 0.5830 (4) | 0.0777 (9) | 0.4924 (6) | 0.125 (5) | |
H304 | 0.601497 | 0.092337 | 0.474267 | 0.149* | |
C313 | 0.4691 (7) | 0.4511 (14) | 0.4101 (7) | 0.179 (9) | |
H313 | 0.480184 | 0.450292 | 0.383990 | 0.215* | |
C315 | 0.6311 (5) | 0.2673 (10) | 0.3878 (7) | 0.135 (6) | |
H315 | 0.641387 | 0.231446 | 0.412991 | 0.161* | |
C312 | 0.4346 (7) | 0.5067 (14) | 0.4135 (7) | 0.175 (9) | |
H312 | 0.422947 | 0.540749 | 0.388152 | 0.210* | |
C314 | 0.6506 (6) | 0.2854 (15) | 0.3540 (6) | 0.152 (7) | |
H314 | 0.673690 | 0.250741 | 0.354891 | 0.182* | |
I304 | 0.38560 (8) | 0.73926 (13) | 0.41475 (13) | 0.215 (2) | 0.7451 |
Zn32 | 0.37086 (10) | 0.5934 (2) | 0.44663 (13) | 0.1331 (18) | 0.7451 |
I303 | 0.34732 (8) | 0.5757 (3) | 0.52023 (10) | 0.215 (2) | 0.7451 |
N305 | 0.4194 (4) | 0.5124 (7) | 0.4484 (5) | 0.120 (4) | |
I305 | 0.74880 (12) | 0.28024 (18) | 0.3164 (2) | 0.210 (2) | 0.5539 |
Zn33 | 0.6848 (2) | 0.3553 (3) | 0.2841 (3) | 0.184 (4) | 0.5539 |
I306 | 0.6469 (2) | 0.3147 (3) | 0.2073 (2) | 0.274 (3) | 0.5539 |
I505 | 0.7598 (6) | 0.2988 (14) | 0.3530 (6) | 0.080* | 0.0412 |
I506 | 0.6466 (5) | 0.2869 (12) | 0.2392 (6) | 0.080* | 0.0412 |
Zn53 | 0.6844 (13) | 0.352 (3) | 0.3112 (13) | 0.080* | 0.0412 |
C318 | 0.6096 (5) | 0.3814 (12) | 0.3190 (7) | 0.139 (6) | |
H318 | 0.601684 | 0.419738 | 0.294109 | 0.167* | |
Zn41 | 0.5823 (3) | −0.1207 (5) | 0.5932 (4) | 0.124 (7) | 0.2858 |
I402 | 0.5269 (2) | −0.1579 (4) | 0.6301 (2) | 0.201 (5) | 0.2858 |
I401 | 0.6250 (4) | −0.2281 (6) | 0.5585 (4) | 0.173 (6) | 0.2858 |
I501 | 0.6180 (9) | −0.2299 (12) | 0.5720 (8) | 0.266 (13) | 0.1925 |
I502 | 0.5201 (4) | −0.1444 (5) | 0.63446 (12) | 0.113 (4) | 0.1925 |
Zn51 | 0.5827 (7) | −0.1190 (10) | 0.5964 (8) | 0.226 (17) | 0.1925 |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
I302 | 0.0989 (17) | 0.0793 (19) | 0.203 (4) | −0.0293 (12) | 0.0383 (18) | −0.0098 (16) |
I301 | 0.1063 (14) | 0.0435 (11) | 0.1150 (18) | 0.0064 (8) | −0.0119 (15) | −0.0098 (10) |
I404 | 0.194 (7) | 0.050 (3) | 0.339 (12) | −0.028 (3) | 0.072 (7) | 0.019 (4) |
I403 | 0.111 (4) | 0.141 (5) | 0.457 (17) | −0.014 (4) | 0.128 (8) | −0.056 (7) |
I405 | 0.134 (3) | 0.0424 (10) | 0.158 (2) | 0.0180 (12) | 0.0193 (16) | 0.0159 (10) |
I406 | 0.177 (3) | 0.0420 (9) | 0.1023 (13) | −0.0129 (10) | −0.0076 (15) | −0.0083 (8) |
Zn31 | 0.096 (4) | 0.053 (3) | 0.0680 (19) | −0.012 (2) | −0.043 (3) | 0.0088 (19) |
Zn42 | 0.107 (8) | 0.052 (5) | 0.44 (3) | 0.011 (4) | 0.114 (12) | −0.017 (8) |
Zn43 | 0.111 (3) | 0.037 (2) | 0.106 (3) | −0.0095 (19) | 0.006 (2) | 0.0057 (18) |
N303 | 0.090 (5) | 0.051 (4) | 0.110 (6) | 0.008 (4) | −0.035 (4) | 0.005 (4) |
N302 | 0.084 (5) | 0.062 (5) | 0.103 (6) | −0.001 (4) | −0.022 (5) | 0.013 (4) |
N308 | 0.083 (5) | 0.035 (3) | 0.144 (7) | 0.011 (3) | −0.032 (5) | −0.010 (4) |
N301 | 0.072 (5) | 0.081 (6) | 0.124 (7) | 0.004 (4) | −0.004 (5) | 0.017 (5) |
N310 | 0.106 (6) | 0.046 (4) | 0.127 (7) | 0.019 (4) | −0.045 (5) | −0.011 (4) |
N309 | 0.098 (6) | 0.033 (3) | 0.142 (8) | 0.015 (3) | −0.043 (5) | −0.002 (4) |
N307 | 0.109 (6) | 0.044 (4) | 0.122 (7) | 0.023 (4) | −0.026 (5) | 0.005 (4) |
N304 | 0.092 (6) | 0.055 (4) | 0.104 (6) | −0.003 (4) | −0.018 (5) | 0.007 (4) |
N311 | 0.107 (6) | 0.048 (4) | 0.148 (8) | 0.020 (4) | −0.066 (6) | −0.027 (5) |
C309 | 0.095 (7) | 0.032 (4) | 0.114 (8) | −0.004 (4) | −0.021 (6) | −0.001 (4) |
N306 | 0.147 (10) | 0.039 (5) | 0.203 (13) | −0.030 (6) | 0.029 (9) | −0.005 (6) |
C303 | 0.101 (7) | 0.061 (5) | 0.085 (6) | 0.019 (5) | −0.032 (6) | −0.002 (5) |
C308 | 0.083 (6) | 0.042 (4) | 0.115 (8) | −0.012 (4) | −0.019 (5) | 0.005 (4) |
C326 | 0.092 (6) | 0.039 (4) | 0.108 (7) | 0.023 (4) | −0.029 (5) | −0.007 (4) |
C334 | 0.081 (6) | 0.049 (5) | 0.132 (9) | 0.019 (4) | −0.021 (6) | 0.000 (5) |
C324 | 0.101 (7) | 0.028 (4) | 0.143 (9) | 0.011 (4) | −0.029 (6) | −0.006 (5) |
C327 | 0.085 (6) | 0.042 (4) | 0.109 (7) | 0.017 (4) | −0.034 (5) | −0.009 (4) |
C307 | 0.087 (6) | 0.045 (5) | 0.110 (8) | 0.007 (4) | −0.028 (6) | 0.002 (5) |
C325 | 0.102 (7) | 0.029 (4) | 0.136 (9) | 0.014 (4) | −0.031 (6) | −0.005 (4) |
C302 | 0.075 (6) | 0.050 (5) | 0.113 (8) | 0.001 (4) | −0.017 (6) | −0.006 (5) |
C301 | 0.087 (6) | 0.085 (7) | 0.086 (6) | −0.005 (5) | −0.030 (5) | 0.009 (5) |
N00W | 0.162 (11) | 0.042 (4) | 0.181 (12) | −0.002 (5) | 0.065 (9) | 0.007 (6) |
C321 | 0.104 (7) | 0.032 (4) | 0.144 (9) | 0.005 (4) | −0.029 (7) | 0.004 (5) |
C306 | 0.097 (8) | 0.045 (5) | 0.130 (9) | −0.004 (5) | −0.031 (7) | 0.001 (5) |
C316 | 0.094 (7) | 0.066 (6) | 0.112 (8) | −0.007 (5) | −0.012 (6) | 0.001 (6) |
C311 | 0.080 (6) | 0.081 (7) | 0.121 (9) | 0.005 (5) | −0.015 (6) | 0.010 (6) |
C336 | 0.108 (8) | 0.043 (5) | 0.176 (12) | 0.004 (5) | −0.049 (8) | −0.007 (6) |
C310 | 0.091 (7) | 0.075 (7) | 0.126 (10) | 0.026 (5) | −0.038 (7) | 0.007 (6) |
C330 | 0.114 (8) | 0.046 (5) | 0.125 (9) | 0.008 (5) | −0.044 (7) | −0.002 (5) |
C333 | 0.139 (9) | 0.030 (4) | 0.161 (11) | 0.015 (5) | −0.084 (8) | −0.014 (5) |
C335 | 0.121 (9) | 0.030 (4) | 0.170 (11) | 0.008 (4) | −0.064 (8) | −0.009 (5) |
C331 | 0.104 (7) | 0.043 (4) | 0.133 (9) | 0.007 (4) | −0.055 (7) | −0.003 (5) |
C332 | 0.137 (10) | 0.065 (6) | 0.134 (10) | 0.023 (6) | −0.063 (8) | −0.009 (6) |
C319 | 0.135 (12) | 0.048 (6) | 0.25 (2) | 0.003 (7) | −0.007 (12) | −0.003 (9) |
C329 | 0.181 (14) | 0.060 (7) | 0.198 (15) | −0.008 (7) | −0.133 (13) | 0.007 (8) |
C323 | 0.108 (10) | 0.061 (7) | 0.222 (17) | 0.035 (7) | 0.024 (10) | 0.009 (9) |
C322 | 0.122 (9) | 0.031 (4) | 0.199 (14) | 0.007 (5) | −0.048 (9) | 0.022 (6) |
C320 | 0.113 (9) | 0.062 (6) | 0.161 (12) | 0.003 (6) | −0.017 (8) | −0.002 (7) |
C328 | 0.174 (13) | 0.052 (6) | 0.164 (12) | −0.008 (7) | −0.099 (11) | 0.005 (7) |
C305 | 0.090 (8) | 0.073 (7) | 0.200 (15) | 0.029 (6) | 0.027 (9) | 0.025 (8) |
C317 | 0.105 (10) | 0.119 (12) | 0.211 (18) | 0.004 (9) | 0.033 (11) | 0.029 (12) |
C304 | 0.112 (9) | 0.094 (9) | 0.168 (13) | 0.030 (7) | 0.030 (9) | 0.042 (9) |
C313 | 0.207 (19) | 0.154 (16) | 0.184 (17) | 0.114 (15) | 0.057 (15) | 0.092 (14) |
C315 | 0.122 (11) | 0.100 (10) | 0.189 (17) | 0.026 (8) | 0.047 (12) | 0.021 (10) |
C312 | 0.193 (19) | 0.165 (18) | 0.149 (15) | 0.120 (16) | −0.007 (13) | 0.039 (13) |
C314 | 0.150 (15) | 0.175 (19) | 0.132 (13) | 0.034 (13) | 0.030 (12) | 0.034 (13) |
I304 | 0.191 (2) | 0.0490 (9) | 0.316 (3) | 0.0030 (10) | −0.164 (3) | −0.0193 (12) |
Zn32 | 0.108 (2) | 0.0679 (18) | 0.177 (3) | 0.0308 (15) | −0.087 (2) | −0.0474 (16) |
I303 | 0.1244 (17) | 0.297 (4) | 0.1893 (19) | 0.0583 (18) | −0.0518 (15) | −0.153 (2) |
N305 | 0.112 (8) | 0.068 (6) | 0.154 (10) | 0.020 (5) | −0.041 (7) | −0.001 (6) |
I305 | 0.189 (4) | 0.0581 (15) | 0.427 (7) | 0.0571 (19) | 0.167 (4) | 0.081 (3) |
Zn33 | 0.218 (7) | 0.0233 (15) | 0.347 (13) | −0.005 (3) | 0.146 (8) | −0.009 (4) |
I306 | 0.389 (8) | 0.134 (3) | 0.364 (7) | −0.136 (4) | 0.231 (6) | −0.118 (4) |
C318 | 0.111 (10) | 0.107 (11) | 0.205 (18) | 0.003 (9) | 0.044 (11) | 0.036 (11) |
Zn41 | 0.096 (7) | 0.036 (5) | 0.245 (15) | −0.014 (4) | 0.047 (7) | −0.032 (5) |
I402 | 0.198 (6) | 0.098 (3) | 0.220 (7) | −0.067 (3) | −0.171 (5) | 0.063 (4) |
I401 | 0.234 (11) | 0.045 (3) | 0.173 (6) | 0.031 (5) | −0.121 (6) | −0.007 (3) |
I501 | 0.31 (2) | 0.091 (8) | 0.34 (2) | 0.079 (10) | −0.078 (18) | −0.100 (11) |
I502 | 0.202 (11) | 0.097 (5) | 0.0257 (13) | −0.070 (5) | −0.014 (3) | −0.007 (2) |
Zn51 | 0.27 (2) | 0.038 (7) | 0.26 (2) | −0.019 (8) | −0.226 (19) | 0.032 (8) |
Geometric parameters (Å, º) top I302—Zn31 | 2.490 (7) | N00W—C314 | 1.30 (2) |
I301—Zn31 | 2.569 (7) | N00W—Zn33 | 2.003 (14) |
I404—Zn42 | 2.528 (12) | N00W—Zn53 | 1.51 (4) |
I403—Zn42 | 2.508 (15) | N00W—C318 | 1.304 (19) |
I405—Zn43 | 2.509 (7) | C321—C322 | 1.407 (14) |
I406—Zn43 | 2.525 (6) | C321—C320 | 1.381 (17) |
Zn31—N301 | 2.094 (10) | C316—C317 | 1.36 (2) |
Zn31—N310i | 2.112 (10) | C316—C315 | 1.446 (19) |
Zn42—N311ii | 1.967 (16) | C311—H311 | 0.9500 |
Zn42—N305 | 2.049 (15) | C311—C310 | 1.396 (17) |
Zn43—N306 | 2.141 (10) | C311—N305 | 1.294 (16) |
Zn43—N00W | 2.022 (14) | C336—H336 | 0.9500 |
N303—C307 | 1.353 (14) | C336—C335 | 1.340 (15) |
N303—C306 | 1.338 (16) | C310—H310 | 0.9500 |
N302—C308 | 1.341 (13) | C330—H330 | 0.9500 |
N302—C306 | 1.343 (17) | C330—C331 | 1.364 (14) |
N308—C324 | 1.337 (13) | C333—H333 | 0.9500 |
N308—C325 | 1.381 (12) | C333—C332 | 1.385 (15) |
N301—C301 | 1.342 (16) | C335—H335 | 0.9500 |
N301—C305 | 1.252 (18) | C331—H331 | 0.9500 |
N301—Zn41 | 2.089 (13) | C332—H332 | 0.9500 |
N301—Zn51 | 2.132 (18) | C319—H319 | 0.9500 |
N310—C330 | 1.309 (13) | C319—C320 | 1.372 (18) |
N310—C329 | 1.298 (16) | C329—H329 | 0.9500 |
N310—Zn41iii | 2.058 (14) | C329—C328 | 1.384 (16) |
N309—C326 | 1.359 (12) | C323—H323 | 0.9500 |
N309—C325 | 1.303 (12) | C323—C322 | 1.394 (17) |
N307—C326 | 1.308 (13) | C322—H322 | 0.9500 |
N307—C324 | 1.317 (13) | C320—H320 | 0.9500 |
N304—C308 | 1.325 (14) | C328—H328 | 0.9500 |
N304—C307 | 1.305 (15) | C305—H305 | 0.9500 |
N311—C336 | 1.331 (15) | C305—C304 | 1.509 (19) |
N311—C332 | 1.315 (16) | C317—H317 | 0.9500 |
N311—Zn32iv | 2.071 (8) | C317—C318 | 1.44 (2) |
C309—C307 | 1.451 (16) | C304—H304 | 0.9500 |
C309—C310 | 1.338 (18) | C313—H313 | 0.9500 |
C309—C313 | 1.379 (18) | C313—C312 | 1.47 (2) |
N306—C319 | 1.27 (2) | C315—H315 | 0.9500 |
N306—C323 | 1.33 (2) | C315—C314 | 1.36 (2) |
N306—Zn33 | 2.133 (10) | C312—H312 | 0.9500 |
N306—Zn53 | 2.41 (5) | C312—N305 | 1.28 (2) |
C303—C302 | 1.346 (17) | C314—H314 | 0.9500 |
C303—C306 | 1.507 (16) | I304—Zn32 | 2.490 (5) |
C303—C304 | 1.324 (17) | Zn32—I303 | 2.551 (6) |
C308—C316 | 1.507 (18) | Zn32—N305 | 2.064 (12) |
C326—C334 | 1.437 (14) | I305—Zn33 | 2.504 (8) |
C334—C333 | 1.387 (14) | Zn33—I306 | 2.527 (10) |
C334—C335 | 1.421 (14) | I505—Zn53 | 2.78 (5) |
C324—C321 | 1.489 (12) | I506—Zn53 | 2.52 (5) |
C327—C325 | 1.493 (13) | C318—H318 | 0.9500 |
C327—C331 | 1.372 (14) | Zn41—I402 | 2.466 (11) |
C327—C328 | 1.371 (14) | Zn41—I401 | 2.555 (12) |
C302—H302 | 0.9500 | I501—Zn51 | 2.28 (3) |
C302—C301 | 1.378 (15) | I502—Zn51 | 2.68 (3) |
C301—H301 | 0.9500 | | |
| | | |
I302—Zn31—I301 | 126.6 (3) | N305—C311—C310 | 122.7 (15) |
N301—Zn31—I302 | 108.4 (4) | N311—C336—H336 | 117.8 |
N301—Zn31—I301 | 106.7 (4) | N311—C336—C335 | 124.3 (10) |
N301—Zn31—N310i | 96.7 (4) | C335—C336—H336 | 117.8 |
N310i—Zn31—I302 | 104.8 (4) | C309—C310—C311 | 121.7 (12) |
N310i—Zn31—I301 | 109.7 (4) | C309—C310—H310 | 119.1 |
I403—Zn42—I404 | 126.1 (6) | C311—C310—H310 | 119.1 |
N311ii—Zn42—I404 | 115.8 (8) | N310—C330—H330 | 117.4 |
N311ii—Zn42—I403 | 97.6 (6) | N310—C330—C331 | 125.1 (9) |
N311ii—Zn42—N305 | 105.0 (6) | C331—C330—H330 | 117.4 |
N305—Zn42—I404 | 112.5 (7) | C334—C333—H333 | 119.5 |
N305—Zn42—I403 | 96.5 (8) | C332—C333—C334 | 121.1 (9) |
I405—Zn43—I406 | 121.2 (3) | C332—C333—H333 | 119.5 |
N306—Zn43—I405 | 108.0 (5) | C334—C335—H335 | 120.2 |
N306—Zn43—I406 | 109.0 (5) | C336—C335—C334 | 119.7 (10) |
N00W—Zn43—I405 | 101.8 (4) | C336—C335—H335 | 120.2 |
N00W—Zn43—I406 | 114.0 (6) | C327—C331—H331 | 121.4 |
N00W—Zn43—N306 | 100.9 (5) | C330—C331—C327 | 117.1 (9) |
C306—N303—C307 | 114.3 (12) | C330—C331—H331 | 121.4 |
C308—N302—C306 | 114.4 (10) | N311—C332—C333 | 121.8 (10) |
C324—N308—C325 | 113.1 (8) | N311—C332—H332 | 119.1 |
C301—N301—Zn31 | 121.4 (9) | C333—C332—H332 | 119.1 |
C301—N301—Zn41 | 123.9 (9) | N306—C319—H319 | 119.1 |
C301—N301—Zn51 | 122.4 (12) | N306—C319—C320 | 121.7 (15) |
C305—N301—Zn31 | 116.5 (8) | C320—C319—H319 | 119.1 |
C305—N301—C301 | 121.8 (10) | N310—C329—H329 | 118.3 |
C305—N301—Zn41 | 113.9 (8) | N310—C329—C328 | 123.3 (10) |
C305—N301—Zn51 | 115.1 (12) | C328—C329—H329 | 118.3 |
C330—N310—Zn31iii | 122.8 (7) | N306—C323—H323 | 120.3 |
C330—N310—Zn41iii | 122.2 (7) | N306—C323—C322 | 119.4 (13) |
C329—N310—Zn31iii | 119.0 (7) | C322—C323—H323 | 120.3 |
C329—N310—C330 | 117.2 (9) | C321—C322—H322 | 120.5 |
C329—N310—Zn41iii | 120.0 (7) | C323—C322—C321 | 118.9 (12) |
C325—N309—C326 | 116.1 (8) | C323—C322—H322 | 120.5 |
C326—N307—C324 | 116.9 (8) | C321—C320—H320 | 120.0 |
C307—N304—C308 | 114.8 (9) | C319—C320—C321 | 119.9 (13) |
Zn42iv—N311—Zn32iv | 11.1 (5) | C319—C320—H320 | 120.0 |
C336—N311—Zn42iv | 116.6 (8) | C327—C328—C329 | 118.0 (10) |
C336—N311—Zn32iv | 123.7 (7) | C327—C328—H328 | 121.0 |
C332—N311—Zn42iv | 125.4 (8) | C329—C328—H328 | 121.0 |
C332—N311—C336 | 117.9 (9) | N301—C305—H305 | 119.7 |
C332—N311—Zn32iv | 118.1 (7) | N301—C305—C304 | 120.5 (11) |
C310—C309—C307 | 124.5 (10) | C304—C305—H305 | 119.7 |
C310—C309—C313 | 117.6 (12) | C316—C317—H317 | 123.7 |
C313—C309—C307 | 117.8 (14) | C316—C317—C318 | 112.7 (15) |
C319—N306—Zn43 | 110.3 (10) | C318—C317—H317 | 123.7 |
C319—N306—C323 | 122.5 (11) | C303—C304—C305 | 115.4 (14) |
C319—N306—Zn33 | 126.7 (11) | C303—C304—H304 | 122.3 |
C319—N306—Zn53 | 135.3 (15) | C305—C304—H304 | 122.3 |
C323—N306—Zn43 | 126.9 (10) | C309—C313—H313 | 122.2 |
C323—N306—Zn33 | 110.5 (10) | C309—C313—C312 | 115.6 (17) |
C323—N306—Zn53 | 97.3 (14) | C312—C313—H313 | 122.2 |
C302—C303—C306 | 121.4 (11) | C316—C315—H315 | 124.4 |
C304—C303—C302 | 121.9 (11) | C314—C315—C316 | 111.3 (16) |
C304—C303—C306 | 115.9 (14) | C314—C315—H315 | 124.4 |
N302—C308—C316 | 115.2 (10) | C313—C312—H312 | 117.7 |
N304—C308—N302 | 125.9 (12) | N305—C312—C313 | 124.5 (15) |
N304—C308—C316 | 118.9 (9) | N305—C312—H312 | 117.7 |
N309—C326—C334 | 117.2 (8) | N00W—C314—C315 | 132.0 (19) |
N307—C326—N309 | 123.4 (9) | N00W—C314—H314 | 114.0 |
N307—C326—C334 | 119.3 (8) | C315—C314—H314 | 114.0 |
C333—C334—C326 | 123.9 (9) | N311ii—Zn32—I304 | 107.0 (3) |
C333—C334—C335 | 114.8 (9) | N311ii—Zn32—I303 | 106.6 (4) |
C335—C334—C326 | 121.1 (9) | I304—Zn32—I303 | 124.15 (19) |
N308—C324—C321 | 112.9 (8) | N305—Zn32—N311ii | 100.8 (4) |
N307—C324—N308 | 125.2 (8) | N305—Zn32—I304 | 107.5 (5) |
N307—C324—C321 | 121.8 (9) | N305—Zn32—I303 | 108.3 (5) |
C331—C327—C325 | 120.9 (8) | C311—N305—Zn42 | 134.9 (14) |
C328—C327—C325 | 119.6 (9) | C311—N305—Zn32 | 123.7 (13) |
C328—C327—C331 | 118.8 (9) | C312—N305—Zn42 | 107.6 (10) |
N303—C307—C309 | 115.0 (12) | C312—N305—C311 | 117.5 (13) |
N304—C307—N303 | 126.0 (10) | C312—N305—Zn32 | 118.8 (10) |
N304—C307—C309 | 118.9 (10) | N306—Zn33—I305 | 115.3 (5) |
N308—C325—C327 | 116.2 (8) | N306—Zn33—I306 | 100.7 (5) |
N309—C325—N308 | 124.2 (9) | N00W—Zn33—N306 | 101.8 (5) |
N309—C325—C327 | 118.9 (8) | N00W—Zn33—I305 | 113.8 (6) |
C303—C302—H302 | 120.2 | N00W—Zn33—I306 | 101.6 (5) |
C303—C302—C301 | 119.6 (11) | I305—Zn33—I306 | 120.9 (3) |
C301—C302—H302 | 120.2 | N306—Zn53—I505 | 109.4 (17) |
N301—C301—C302 | 120.2 (12) | N306—Zn53—I506 | 92.4 (14) |
N301—C301—H301 | 119.9 | N00W—Zn53—N306 | 108 (2) |
C302—C301—H301 | 119.9 | N00W—Zn53—I505 | 135 (2) |
C314—N00W—Zn43 | 131.0 (13) | N00W—Zn53—I506 | 77.8 (19) |
C314—N00W—Zn33 | 117.3 (13) | I506—Zn53—I505 | 124.6 (18) |
C314—N00W—Zn53 | 100 (2) | N00W—C318—C317 | 128.5 (17) |
C314—N00W—C318 | 111.7 (15) | N00W—C318—H318 | 115.8 |
C318—N00W—Zn43 | 116.5 (12) | C317—C318—H318 | 115.8 |
C318—N00W—Zn33 | 130.9 (12) | N301—Zn41—I402 | 108.4 (5) |
C318—N00W—Zn53 | 144 (2) | N301—Zn41—I401 | 108.1 (6) |
C322—C321—C324 | 119.3 (9) | N310i—Zn41—N301 | 98.6 (5) |
C320—C321—C324 | 122.9 (10) | N310i—Zn41—I402 | 104.4 (6) |
C320—C321—C322 | 117.0 (9) | N310i—Zn41—I401 | 105.9 (6) |
N303—C306—N302 | 124.5 (10) | I402—Zn41—I401 | 127.6 (5) |
N303—C306—C303 | 117.5 (13) | N301—Zn51—I501 | 113.5 (14) |
N302—C306—C303 | 118.0 (11) | N301—Zn51—I502 | 104.4 (10) |
C317—C316—C308 | 116.8 (12) | N310i—Zn51—N301 | 99.5 (8) |
C317—C316—C315 | 121.9 (14) | N310i—Zn51—I501 | 106.3 (13) |
C315—C316—C308 | 119.7 (12) | N310i—Zn51—I502 | 105.4 (12) |
C310—C311—H311 | 118.7 | I501—Zn51—I502 | 124.6 (11) |
N305—C311—H311 | 118.7 | | |
| | | |
Zn31—N301—C301—C302 | 170.0 (7) | C306—N303—C307—C309 | 173.6 (8) |
Zn31—N301—C305—C304 | −169.1 (12) | C306—N302—C308—N304 | 0.7 (14) |
Zn31iii—N310—C330—C331 | 169.4 (12) | C306—N302—C308—C316 | −177.5 (8) |
Zn31iii—N310—C329—C328 | −172.1 (18) | C306—C303—C302—C301 | −175.9 (9) |
Zn42iv—N311—C336—C335 | 177.6 (14) | C306—C303—C304—C305 | 177.2 (12) |
Zn42iv—N311—C332—C333 | −171.6 (13) | C316—C317—C318—N00W | −10 (3) |
Zn43—N306—C319—C320 | 176.4 (16) | C316—C315—C314—N00W | 11 (3) |
Zn43—N306—C323—C322 | −179.9 (12) | C336—N311—C332—C333 | 5 (2) |
Zn43—N00W—C314—C315 | −174.6 (18) | C310—C309—C307—N303 | 18.8 (14) |
Zn43—N00W—C318—C317 | 175.5 (16) | C310—C309—C307—N304 | −165.0 (10) |
N302—C308—C316—C317 | 170.9 (13) | C310—C309—C313—C312 | 2 (3) |
N302—C308—C316—C315 | −23.4 (15) | C310—C311—N305—Zn42 | 174.5 (11) |
N308—C324—C321—C322 | 171.7 (14) | C310—C311—N305—C312 | −3 (2) |
N308—C324—C321—C320 | 2 (2) | C310—C311—N305—Zn32 | 174.4 (9) |
N301—C305—C304—C303 | −7 (2) | C330—N310—C329—C328 | −4 (3) |
N310—C330—C331—C327 | −2 (2) | C333—C334—C335—C336 | 0 (2) |
N310—C329—C328—C327 | 7 (3) | C335—C334—C333—C332 | 5 (2) |
N309—C326—C334—C333 | −179.8 (14) | C331—C327—C325—N308 | 178.3 (12) |
N309—C326—C334—C335 | −4.4 (19) | C331—C327—C325—N309 | 7 (2) |
N307—C326—C334—C333 | 5 (2) | C331—C327—C328—C329 | −7 (3) |
N307—C326—C334—C335 | −179.6 (13) | C332—N311—C336—C335 | 1 (3) |
N307—C324—C321—C322 | −12 (2) | C319—N306—C323—C322 | −7 (3) |
N307—C324—C321—C320 | 178.3 (14) | C329—N310—C330—C331 | 1 (2) |
N304—C308—C316—C317 | −7.5 (16) | C323—N306—C319—C320 | 2 (3) |
N304—C308—C316—C315 | 158.2 (12) | C322—C321—C320—C319 | 2 (3) |
N311—C336—C335—C334 | −4 (3) | C320—C321—C322—C323 | −7 (2) |
C309—C313—C312—N305 | 2 (4) | C328—C327—C325—N308 | −11 (2) |
N306—C319—C320—C321 | 0 (3) | C328—C327—C325—N309 | 177.8 (15) |
N306—C323—C322—C321 | 9 (3) | C328—C327—C331—C330 | 5 (2) |
C303—C302—C301—N301 | 4.3 (15) | C305—N301—C301—C302 | −3.9 (18) |
C308—N302—C306—N303 | −4.9 (14) | C317—C316—C315—C314 | −15 (2) |
C308—N302—C306—C303 | 174.2 (8) | C304—C303—C302—C301 | −6.5 (17) |
C308—N304—C307—N303 | −1.2 (14) | C304—C303—C306—N303 | −171.2 (12) |
C308—N304—C307—C309 | −177.0 (8) | C304—C303—C306—N302 | 9.6 (16) |
C308—C316—C317—C318 | −179.7 (13) | C313—C309—C307—N303 | −156.3 (15) |
C308—C316—C315—C314 | 179.8 (14) | C313—C309—C307—N304 | 20.0 (18) |
C326—N309—C325—N308 | 8 (2) | C313—C309—C310—C311 | −7 (2) |
C326—N309—C325—C327 | 177.6 (11) | C313—C312—N305—Zn42 | 180 (2) |
C326—N307—C324—N308 | −8 (2) | C313—C312—N305—C311 | −2 (3) |
C326—N307—C324—C321 | 176.4 (12) | C313—C312—N305—Zn32 | −179.5 (19) |
C326—C334—C333—C332 | −179.4 (15) | C315—C316—C317—C318 | 15 (2) |
C326—C334—C335—C336 | −175.4 (14) | C314—N00W—Zn53—N306 | −153.2 (17) |
C334—C333—C332—N311 | −8 (3) | C314—N00W—Zn53—I505 | −9 (4) |
C324—N308—C325—N309 | −11.3 (19) | C314—N00W—Zn53—I506 | 118.2 (14) |
C324—N308—C325—C327 | 178.4 (11) | C314—N00W—C318—C317 | 5 (3) |
C324—N307—C326—N309 | 3.3 (19) | Zn32iv—N311—C336—C335 | −172.6 (13) |
C324—N307—C326—C334 | 178.2 (12) | Zn32iv—N311—C332—C333 | 178.6 (13) |
C324—C321—C322—C323 | −176.5 (15) | N305—C311—C310—C309 | 7.8 (19) |
C324—C321—C320—C319 | 171.8 (16) | Zn33—N306—C319—C320 | 175.6 (14) |
C307—N303—C306—N302 | 5.6 (14) | Zn33—N306—C323—C322 | 178.9 (13) |
C307—N303—C306—C303 | −173.5 (8) | Zn33—N00W—C314—C315 | 172 (2) |
C307—N304—C308—N302 | 2.1 (14) | Zn33—N00W—C318—C317 | −172.6 (14) |
C307—N304—C308—C316 | −179.7 (9) | Zn53—N306—C319—C320 | 152 (2) |
C307—C309—C310—C311 | 178.0 (10) | Zn53—N306—C323—C322 | −165.7 (17) |
C307—C309—C313—C312 | 177.5 (17) | Zn53—N00W—C314—C315 | 157 (3) |
C325—N308—C324—N307 | 12 (2) | Zn53—N00W—C318—C317 | −145 (3) |
C325—N308—C324—C321 | −172.6 (12) | C318—N00W—C314—C315 | −6 (3) |
C325—N309—C326—N307 | −3.2 (19) | C318—N00W—Zn53—N306 | −2 (5) |
C325—N309—C326—C334 | −178.2 (12) | C318—N00W—Zn53—I505 | 142 (3) |
C325—C327—C331—C330 | 175.5 (13) | C318—N00W—Zn53—I506 | −90 (4) |
C325—C327—C328—C329 | −177.8 (17) | Zn41—N301—C301—C302 | 168.2 (8) |
C302—C303—C306—N303 | −1.2 (14) | Zn41—N301—C305—C304 | −167.7 (13) |
C302—C303—C306—N302 | 179.6 (9) | Zn41iii—N310—C330—C331 | 172.3 (12) |
C302—C303—C304—C305 | 7 (2) | Zn41iii—N310—C329—C328 | −174.8 (18) |
C301—N301—C305—C304 | 5 (2) | Zn51—N301—C301—C302 | 165.9 (9) |
C306—N303—C307—N304 | −2.4 (14) | Zn51—N301—C305—C304 | −165.5 (13) |
Symmetry codes: (i) x, −y+1, z+1/2; (ii) x−1/2, y−1/2, z; (iii) x, −y+1, z−1/2; (iv) x+1/2, y+1/2, z. |
(2',6'-dimethoxy-[1,1'-biphenyl]-2-yl)methanol (absorbed in crystalline sponge) (25_1_24a)
top Crystal data top C108H72I18N36Zn9·0.715(C15H16O3)·0.61(C6H12) | F(000) = 18546 |
Mr = 4972.58 | Dx = 1.374 Mg m−3 |
Monoclinic, C2/c | Cu Kα radiation, λ = 1.54184 Å |
a = 78.142 (4) Å | Cell parameters from 12474 reflections |
b = 14.9754 (2) Å | θ = 2.3–66.9° |
c = 41.6691 (13) Å | µ = 19.43 mm−1 |
β = 99.702 (4)° | T = 100 K |
V = 48064 (3) Å3 | Block, light yellow |
Z = 8 | 0.29 × 0.16 × 0.06 mm |
Data collection top Rigaku 007HF equipped with Varimax confocal mirrors and a UG2 goniometer and HyPix 6000HE detector diffractometer | 41978 independent reflections |
Radiation source: Rotating anode, Rigaku 007 HF | 28784 reflections with I > 2σ(I) |
Varimax focusing mirrors monochromator | Rint = 0.066 |
Detector resolution: 10 pixels mm-1 | θmax = 68.3°, θmin = 2.3° |
profile data from ω–scans | h = −94→93 |
Absorption correction: analytical CrysAlisPro 1.171.41.89a (Rigaku Oxford Diffraction, 2020) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. | k = −12→17 |
Tmin = 0.080, Tmax = 0.389 | l = −48→50 |
158843 measured reflections | |
Refinement top Refinement on F2 | Primary atom site location: dual |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.140 | H-atom parameters constrained |
wR(F2) = 0.374 | w = 1/[σ2(Fo2) + (0.1165P)2 + 2897.3889P] where P = (Fo2 + 2Fc2)/3 |
S = 1.06 | (Δ/σ)max = 0.003 |
41978 reflections | Δρmax = 1.50 e Å−3 |
2102 parameters | Δρmin = −1.37 e Å−3 |
569 restraints | |
Special details top Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. |
Refinement. All non-hydrogen atoms for framework and guest molecules were resolved from the electron difference map (EDM). During initial structure refinement, the isotropic Uij values of the guest atoms were fixed at 0.08 and the linked occupancy allowed to refine freely. The molecular occupancy for each guest molecule was then fixed for all subsequent refinements. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
I308 | 0.39758 (6) | 0.9759 (3) | 0.59056 (8) | 0.0712 (11) | 0.716 (16) |
I312 | 0.41432 (8) | 0.9979 (4) | 0.24327 (14) | 0.0594 (11) | 0.5005 |
I315 | 0.54919 (9) | 1.3899 (4) | 0.21485 (16) | 0.0953 (19) | 0.71 (3) |
I316 | 0.60210 (6) | 1.4682 (4) | 0.26664 (13) | 0.0873 (16) | 0.71 (3) |
I307 | 0.39321 (6) | 0.8930 (2) | 0.48735 (7) | 0.0886 (13) | 0.716 (16) |
I309 | 0.37987 (13) | 0.0941 (6) | 0.39851 (15) | 0.123 (4) | 0.4705 |
I310 | 0.43498 (15) | 0.0037 (5) | 0.43323 (14) | 0.143 (5) | 0.4705 |
I314 | 0.55936 (8) | 0.5359 (2) | 0.34074 (16) | 0.0785 (10) | 0.6224 |
I311 | 0.36481 (11) | 0.8442 (7) | 0.24351 (16) | 0.082 (2) | 0.5005 |
I313 | 0.55945 (5) | 0.5334 (2) | 0.44638 (7) | 0.0728 (8) | 0.6224 |
I306 | 0.24711 (12) | 0.5212 (5) | 0.3960 (2) | 0.0970 (19) | 0.5776 |
I318 | 0.58018 (8) | 1.4930 (3) | 0.55414 (13) | 0.0982 (14) | 0.59 |
I304 | 0.23039 (7) | 1.4911 (3) | 0.25059 (11) | 0.0750 (14) | 0.610 (18) |
I303 | 0.22866 (10) | 1.4153 (4) | 0.14724 (11) | 0.0923 (15) | 0.610 (18) |
I317 | 0.53285 (6) | 1.3347 (5) | 0.56628 (15) | 0.107 (2) | 0.59 |
I305 | 0.19763 (9) | 0.6625 (7) | 0.4050 (3) | 0.0912 (18) | 0.5776 |
I301 | 0.21740 (6) | 0.6068 (3) | 0.05814 (12) | 0.0938 (10) | 0.664 (3) |
I302 | 0.27208 (9) | 0.5188 (3) | 0.09984 (10) | 0.1043 (13) | 0.664 (3) |
Zn38 | 0.57892 (10) | 1.3530 (5) | 0.24597 (17) | 0.0678 (16) | 0.71 (3) |
Zn39 | 0.56386 (8) | 1.3476 (4) | 0.55610 (16) | 0.065 (2) | 0.59 |
Zn36 | 0.39640 (11) | 0.8554 (7) | 0.2397 (3) | 0.057 (3) | 0.5005 |
Zn35 | 0.41074 (12) | 0.1194 (5) | 0.4245 (2) | 0.069 (5) | 0.4705 |
Zn33 | 0.22849 (9) | 0.6606 (5) | 0.39531 (18) | 0.064 (3) | 0.5776 |
Zn34 | 0.38437 (8) | 0.8766 (4) | 0.54196 (16) | 0.0795 (12) | 0.716 (16) |
Zn37 | 0.54796 (10) | 0.5942 (4) | 0.39068 (13) | 0.0566 (13) | 0.6224 |
Zn32 | 0.21862 (14) | 1.3953 (4) | 0.20155 (17) | 0.0624 (19) | 0.610 (18) |
Zn31 | 0.24795 (14) | 0.6325 (7) | 0.08630 (19) | 0.0702 (18) | 0.664 (3) |
N332 | 0.6024 (2) | 1.0219 (9) | 0.6659 (3) | 0.061 (4) | |
N321 | 0.4318 (3) | 0.5137 (8) | 0.3469 (3) | 0.069 (5) | |
N315 | 0.3950 (3) | 0.4279 (8) | 0.6018 (3) | 0.070 (5) | |
N327 | 0.5580 (2) | 1.0570 (8) | 0.3658 (3) | 0.058 (4) | |
N328 | 0.5641 (2) | 1.1882 (8) | 0.3981 (3) | 0.058 (4) | |
N336 | 0.5896 (3) | 0.7425 (9) | 0.7219 (4) | 0.066 (4) | |
N326 | 0.5566 (2) | 1.0557 (8) | 0.4227 (3) | 0.057 (4) | |
N320 | 0.4597 (3) | 0.4630 (10) | 0.3718 (4) | 0.070 (5) | |
N302 | 0.2327 (2) | 0.8069 (8) | 0.2361 (3) | 0.060 (4) | |
N303 | 0.2277 (2) | 0.9323 (8) | 0.2022 (3) | 0.056 (4) | |
N319 | 0.4207 (3) | 0.2225 (10) | 0.4001 (4) | 0.068 (4) | |
C398 | 0.6136 (3) | 0.9643 (9) | 0.6838 (3) | 0.050 (4) | |
N331 | 0.5791 (3) | 1.2638 (9) | 0.5896 (3) | 0.071 (5) | |
N334 | 0.6306 (2) | 0.9723 (9) | 0.6905 (3) | 0.057 (4) | |
N329 | 0.5738 (3) | 1.2857 (8) | 0.2870 (3) | 0.073 (5) | |
N330 | 0.5643 (3) | 1.2806 (9) | 0.5134 (3) | 0.074 (5) | |
N325 | 0.5502 (3) | 0.7330 (10) | 0.3899 (4) | 0.077 (5) | |
N313 | 0.3874 (3) | 0.7402 (11) | 0.5548 (5) | 0.074 (5) | |
N309 | 0.2687 (3) | 0.9760 (11) | 0.5088 (4) | 0.080 (5) | |
N316 | 0.4019 (3) | 0.2893 (9) | 0.5799 (4) | 0.079 (6) | |
N305 | 0.2202 (2) | 1.2601 (10) | 0.2141 (5) | 0.071 (4) | |
C396 | 0.6107 (3) | 1.0891 (11) | 0.6536 (4) | 0.053 (4) | |
N333 | 0.6276 (3) | 1.1019 (9) | 0.6580 (4) | 0.068 (5) | |
N322 | 0.4578 (3) | 0.5955 (10) | 0.3419 (4) | 0.075 (5) | |
N304 | 0.2242 (2) | 0.9431 (9) | 0.2587 (4) | 0.067 (4) | |
N301 | 0.2459 (3) | 0.7031 (9) | 0.1297 (4) | 0.085 (6) | |
N314 | 0.3957 (3) | 0.4162 (10) | 0.5453 (4) | 0.080 (6) | |
N323 | 0.4093 (3) | 0.7666 (11) | 0.2733 (5) | 0.083 (5) | |
C363 | 0.4293 (3) | 0.6477 (10) | 0.3149 (4) | 0.062 (5) | |
N307 | 0.2426 (3) | 0.7468 (10) | 0.4287 (4) | 0.071 (5) | |
N312 | 0.3584 (3) | 0.8943 (11) | 0.5376 (5) | 0.091 (6) | |
C378 | 0.5557 (3) | 1.0178 (10) | 0.3935 (4) | 0.059 (5) | |
N308 | 0.2934 (3) | 0.8899 (11) | 0.4987 (4) | 0.077 (5) | |
C357 | 0.4352 (4) | 0.3747 (12) | 0.3750 (5) | 0.073 (6) | |
N318 | 0.4097 (3) | 0.1873 (9) | 0.4678 (4) | 0.085 (6) | |
N311 | 0.2604 (4) | 1.2618 (12) | 0.5642 (5) | 0.090 (7) | |
C406 | 0.6053 (3) | 0.8846 (11) | 0.6954 (3) | 0.057 (5) | |
C339 | 0.3914 (3) | 0.5593 (10) | 0.5666 (4) | 0.063 (5) | |
C405 | 0.5887 (3) | 0.8612 (11) | 0.6854 (5) | 0.066 (5) | |
H405 | 0.582009 | 0.895156 | 0.668537 | 0.079* | |
C360 | 0.4429 (3) | 0.4555 (11) | 0.3649 (4) | 0.066 (5) | |
C344 | 0.4002 (3) | 0.3300 (10) | 0.5517 (5) | 0.064 (5) | |
N306 | 0.2293 (3) | 0.7250 (10) | 0.3520 (4) | 0.074 (5) | |
C306 | 0.2321 (3) | 0.8464 (9) | 0.2092 (4) | 0.059 (5) | |
C385 | 0.5721 (4) | 1.2792 (12) | 0.3432 (4) | 0.087 (8) | |
H385 | 0.573256 | 1.309133 | 0.363603 | 0.104* | |
N317 | 0.3988 (3) | 0.2132 (10) | 0.6965 (4) | 0.079 (5) | |
C390 | 0.5688 (3) | 1.3172 (12) | 0.4874 (4) | 0.070 (6) | |
H390 | 0.572882 | 1.377095 | 0.489242 | 0.084* | |
C361 | 0.4401 (3) | 0.5838 (10) | 0.3353 (4) | 0.064 (5) | |
N310 | 0.2972 (3) | 1.0198 (9) | 0.5310 (4) | 0.074 (5) | |
N335 | 0.6921 (3) | 1.0850 (11) | 0.6978 (5) | 0.086 (5) | |
C342 | 0.3938 (3) | 0.4612 (11) | 0.5720 (5) | 0.071 (6) | |
C375 | 0.5533 (3) | 0.9181 (10) | 0.3915 (4) | 0.058 (5) | |
C404 | 0.5808 (3) | 0.7913 (10) | 0.6982 (4) | 0.065 (5) | |
H404 | 0.568959 | 0.777714 | 0.689997 | 0.078* | |
C303 | 0.2370 (3) | 0.7962 (10) | 0.1822 (4) | 0.061 (5) | |
C308 | 0.2284 (3) | 0.8573 (12) | 0.2609 (4) | 0.065 (5) | |
C324 | 0.2759 (3) | 0.9086 (13) | 0.4942 (4) | 0.069 (6) | |
C388 | 0.5613 (3) | 1.1899 (9) | 0.4548 (4) | 0.063 (5) | |
N324 | 0.5213 (3) | 0.5753 (9) | 0.3814 (5) | 0.076 (5) | |
C325 | 0.2803 (3) | 1.0302 (12) | 0.5262 (5) | 0.066 (5) | |
C395 | 0.5726 (3) | 1.2218 (12) | 0.6122 (5) | 0.074 (6) | |
H395 | 0.560715 | 1.230250 | 0.613838 | 0.089* | |
C384 | 0.5761 (4) | 1.3236 (12) | 0.3169 (5) | 0.078 (7) | |
H384 | 0.580635 | 1.382501 | 0.319663 | 0.094* | |
C307 | 0.2242 (3) | 0.9770 (11) | 0.2284 (4) | 0.067 (6) | |
C347 | 0.3959 (4) | 0.2995 (12) | 0.6921 (4) | 0.085 (8) | |
H347 | 0.393698 | 0.333434 | 0.710281 | 0.102* | |
C394 | 0.5828 (3) | 1.1643 (11) | 0.6342 (4) | 0.066 (6) | |
H394 | 0.577895 | 1.133522 | 0.650378 | 0.080* | |
C381 | 0.5664 (3) | 1.1930 (9) | 0.3411 (4) | 0.059 (5) | |
C373 | 0.5480 (3) | 0.7804 (10) | 0.3637 (4) | 0.071 (6) | |
H373 | 0.544801 | 0.749495 | 0.343715 | 0.086* | |
C316 | 0.2280 (3) | 0.8120 (11) | 0.2927 (5) | 0.069 (6) | |
C349 | 0.4028 (3) | 0.2061 (11) | 0.6411 (5) | 0.073 (6) | |
H349 | 0.405138 | 0.170079 | 0.623589 | 0.088* | |
C304 | 0.2415 (4) | 0.7070 (12) | 0.1851 (6) | 0.083 (7) | |
H304 | 0.241509 | 0.676113 | 0.205005 | 0.100* | |
C340 | 0.3886 (3) | 0.5928 (11) | 0.5361 (6) | 0.083 (7) | |
H340 | 0.388262 | 0.552893 | 0.518244 | 0.100* | |
C348 | 0.4030 (3) | 0.1695 (13) | 0.6703 (5) | 0.077 (6) | |
H348 | 0.406179 | 0.108431 | 0.672921 | 0.093* | |
C352 | 0.4037 (3) | 0.2793 (11) | 0.5217 (4) | 0.075 (7) | |
C355 | 0.4112 (3) | 0.2833 (11) | 0.3819 (5) | 0.074 (6) | |
H355 | 0.398976 | 0.275201 | 0.377441 | 0.089* | |
C393 | 0.5994 (3) | 1.1533 (10) | 0.6322 (4) | 0.061 (5) | |
C365 | 0.4023 (4) | 0.6995 (12) | 0.2861 (4) | 0.087 (8) | |
H365 | 0.390117 | 0.691420 | 0.281026 | 0.104* | |
C380 | 0.5610 (3) | 1.1425 (9) | 0.4233 (4) | 0.061 (5) | |
C309 | 0.2226 (3) | 1.0755 (11) | 0.2239 (4) | 0.068 (6) | |
C317 | 0.2234 (3) | 0.8563 (12) | 0.3190 (4) | 0.077 (7) | |
H317 | 0.219955 | 0.917159 | 0.317231 | 0.092* | |
O3A | 0.4586 (3) | 0.9277 (12) | 0.3088 (5) | 0.079 (5) | 0.7152 |
C345 | 0.3991 (3) | 0.2993 (11) | 0.6359 (4) | 0.075 (7) | |
C321 | 0.2646 (3) | 0.8513 (12) | 0.4721 (5) | 0.066 (5) | |
C356 | 0.4182 (4) | 0.3586 (13) | 0.3687 (4) | 0.074 (6) | |
H356 | 0.410678 | 0.398480 | 0.355286 | 0.089* | |
C379 | 0.5622 (3) | 1.1457 (10) | 0.3693 (4) | 0.063 (5) | |
C327 | 0.2737 (4) | 1.1122 (14) | 0.5378 (6) | 0.088 (8) | |
C305 | 0.2461 (3) | 0.6629 (13) | 0.1582 (5) | 0.075 (6) | |
H305 | 0.249555 | 0.601996 | 0.160339 | 0.090* | |
C354 | 0.4085 (3) | 0.1434 (12) | 0.4948 (4) | 0.074 (6) | |
H354 | 0.409454 | 0.080175 | 0.494875 | 0.088* | |
C376 | 0.5547 (3) | 0.8687 (10) | 0.4194 (4) | 0.068 (6) | |
H376 | 0.556597 | 0.897160 | 0.440071 | 0.082* | |
C328 | 0.2575 (4) | 1.1389 (13) | 0.5298 (4) | 0.082 (7) | |
H328 | 0.250081 | 1.104402 | 0.514087 | 0.098* | |
O1A | 0.5051 (2) | 0.7555 (12) | 0.2999 (5) | 0.076 (6) | 0.7152 |
H1A | 0.506291 | 0.737632 | 0.319232 | 0.114* | 0.7152 |
C302 | 0.2377 (4) | 0.8376 (11) | 0.1531 (4) | 0.090 (9) | |
H302 | 0.235103 | 0.899500 | 0.150606 | 0.109* | |
C341 | 0.3861 (4) | 0.6854 (11) | 0.5296 (5) | 0.093 (9) | |
H341 | 0.383566 | 0.707197 | 0.507906 | 0.111* | |
O2A | 0.4773 (3) | 0.9686 (11) | 0.2086 (5) | 0.088 (6) | 0.7152 |
C366 | 0.4261 (4) | 0.7810 (12) | 0.2841 (6) | 0.084 (7) | |
H366 | 0.431063 | 0.833826 | 0.276951 | 0.101* | |
C370 | 0.4858 (3) | 0.5492 (13) | 0.3681 (5) | 0.072 (5) | |
C362 | 0.4662 (4) | 0.5333 (13) | 0.3592 (5) | 0.078 (6) | |
C314 | 0.2331 (4) | 0.6837 (14) | 0.3268 (5) | 0.086 (7) | |
H314 | 0.236246 | 0.622420 | 0.329275 | 0.103* | |
C326 | 0.3028 (3) | 0.9475 (14) | 0.5174 (5) | 0.074 (6) | |
C320 | 0.2475 (3) | 0.8490 (14) | 0.4710 (5) | 0.077 (6) | |
H320 | 0.242608 | 0.885986 | 0.485680 | 0.093* | |
C319 | 0.2365 (3) | 0.7959 (14) | 0.4500 (6) | 0.087 (7) | |
H319 | 0.224446 | 0.795017 | 0.450967 | 0.104* | |
C334 | 0.3221 (4) | 0.9292 (14) | 0.5251 (6) | 0.084 (7) | |
C399 | 0.6566 (3) | 1.0565 (13) | 0.6844 (5) | 0.073 (5) | |
C346 | 0.3957 (4) | 0.3437 (13) | 0.6633 (5) | 0.088 (8) | |
H346 | 0.393266 | 0.405817 | 0.662011 | 0.106* | |
C374 | 0.5500 (3) | 0.8729 (11) | 0.3620 (5) | 0.072 (6) | |
H374 | 0.549176 | 0.903283 | 0.341815 | 0.086* | |
C367 | 0.4370 (3) | 0.7247 (12) | 0.3049 (6) | 0.076 (6) | |
H367 | 0.448908 | 0.737902 | 0.311845 | 0.092* | |
C377 | 0.5535 (3) | 0.7783 (12) | 0.4173 (5) | 0.084 (7) | |
H377 | 0.555063 | 0.745345 | 0.437046 | 0.100* | |
C337 | 0.3897 (3) | 0.7106 (12) | 0.5847 (6) | 0.079 (6) | |
H337 | 0.390094 | 0.752004 | 0.602027 | 0.095* | |
C397 | 0.6370 (3) | 1.0442 (12) | 0.6774 (4) | 0.064 (5) | |
C389 | 0.5681 (3) | 1.2765 (12) | 0.4580 (4) | 0.075 (7) | |
H389 | 0.572032 | 1.305771 | 0.440359 | 0.090* | |
C343 | 0.3987 (3) | 0.3429 (11) | 0.6044 (4) | 0.074 (6) | |
C312 | 0.2211 (3) | 1.2255 (13) | 0.2435 (6) | 0.081 (6) | |
H312 | 0.221479 | 1.265308 | 0.261308 | 0.098* | |
C351 | 0.4048 (5) | 0.3239 (10) | 0.4934 (5) | 0.113 (12) | |
H351 | 0.403653 | 0.387033 | 0.492025 | 0.136* | |
C383 | 0.5683 (4) | 1.1996 (13) | 0.2852 (5) | 0.090 (8) | |
H383 | 0.566875 | 1.170106 | 0.264760 | 0.108* | |
C353 | 0.4059 (4) | 0.1872 (12) | 0.5238 (5) | 0.090 (8) | |
H353 | 0.405559 | 0.155418 | 0.543442 | 0.108* | |
C364 | 0.4122 (4) | 0.6389 (13) | 0.3069 (4) | 0.076 (7) | |
H364 | 0.406575 | 0.590452 | 0.315540 | 0.091* | |
C315 | 0.2330 (4) | 0.7217 (13) | 0.2972 (5) | 0.082 (7) | |
H315 | 0.236328 | 0.688205 | 0.279825 | 0.099* | |
C311 | 0.2207 (4) | 1.2040 (13) | 0.1904 (6) | 0.102 (10) | |
H311 | 0.220351 | 1.228654 | 0.169269 | 0.122* | |
C318 | 0.2241 (4) | 0.8121 (12) | 0.3474 (5) | 0.091 (8) | |
H318 | 0.220672 | 0.843128 | 0.365180 | 0.109* | |
C3A | 0.4517 (3) | 0.8263 (11) | 0.2278 (5) | 0.060 (6) | 0.7152 |
H3A | 0.444398 | 0.870073 | 0.216064 | 0.071* | 0.7152 |
C301 | 0.2421 (5) | 0.7885 (13) | 0.1270 (5) | 0.119 (12) | |
H301 | 0.242446 | 0.817863 | 0.106916 | 0.143* | |
C338 | 0.3917 (4) | 0.6201 (12) | 0.5918 (5) | 0.094 (9) | |
H338 | 0.393272 | 0.600184 | 0.613706 | 0.113* | |
C382 | 0.5646 (4) | 1.1536 (11) | 0.3114 (5) | 0.082 (7) | |
H382 | 0.560749 | 1.093402 | 0.308904 | 0.098* | |
C310 | 0.2217 (4) | 1.1122 (12) | 0.1930 (5) | 0.090 (8) | |
H310 | 0.221698 | 1.075452 | 0.174389 | 0.107* | |
C408 | 0.6064 (4) | 0.7600 (13) | 0.7319 (5) | 0.085 (7) | |
H408 | 0.612759 | 0.723425 | 0.748281 | 0.102* | |
C350 | 0.4076 (5) | 0.2751 (13) | 0.4677 (4) | 0.119 (12) | |
H350 | 0.408044 | 0.305933 | 0.447918 | 0.142* | |
C407 | 0.6148 (3) | 0.8292 (14) | 0.7193 (5) | 0.078 (6) | |
H407 | 0.626801 | 0.839323 | 0.726557 | 0.093* | |
C387 | 0.5566 (4) | 1.1498 (11) | 0.4806 (4) | 0.082 (8) | |
H387 | 0.552574 | 1.089915 | 0.479108 | 0.099* | |
C329 | 0.2502 (4) | 1.2129 (13) | 0.5424 (5) | 0.093 (8) | |
H329 | 0.238338 | 1.227962 | 0.535619 | 0.111* | |
C386 | 0.5577 (4) | 1.1973 (12) | 0.5100 (5) | 0.090 (9) | |
H386 | 0.553716 | 1.169967 | 0.527880 | 0.108* | |
C372 | 0.5120 (5) | 0.6123 (15) | 0.3567 (7) | 0.106 (9) | |
H372 | 0.517722 | 0.649381 | 0.343290 | 0.127* | |
C2A | 0.4485 (3) | 0.7362 (12) | 0.2209 (6) | 0.073 (7) | 0.7152 |
H2A | 0.439025 | 0.718185 | 0.204900 | 0.088* | 0.7152 |
C369 | 0.4954 (4) | 0.5115 (16) | 0.3944 (7) | 0.102 (9) | |
H369 | 0.489984 | 0.475105 | 0.408545 | 0.123* | |
C4A | 0.4655 (3) | 0.8534 (11) | 0.2514 (5) | 0.058 (6) | 0.7152 |
C313 | 0.2217 (3) | 1.1340 (13) | 0.2500 (6) | 0.082 (6) | |
H313 | 0.221466 | 1.111941 | 0.271277 | 0.099* | |
C403 | 0.6669 (4) | 1.0138 (16) | 0.7085 (7) | 0.100 (7) | |
H403 | 0.661979 | 0.972212 | 0.721598 | 0.120* | |
C391 | 0.5954 (5) | 1.248 (2) | 0.5853 (8) | 0.122 (11) | |
H391 | 0.599618 | 1.272449 | 0.567078 | 0.146* | |
C359 | 0.4371 (5) | 0.2371 (15) | 0.4045 (6) | 0.101 (9) | |
H359 | 0.444366 | 0.194376 | 0.416928 | 0.122* | |
C392 | 0.6061 (4) | 1.1963 (16) | 0.6076 (6) | 0.106 (9) | |
H392 | 0.618078 | 1.190133 | 0.606100 | 0.127* | |
C358 | 0.4450 (4) | 0.3101 (14) | 0.3928 (7) | 0.094 (8) | |
H358 | 0.457313 | 0.315499 | 0.397087 | 0.113* | |
C335 | 0.3339 (5) | 0.973 (2) | 0.5482 (7) | 0.127 (12) | |
H335 | 0.329908 | 1.020200 | 0.560389 | 0.152* | |
C6A | 0.4734 (3) | 0.7000 (12) | 0.2618 (6) | 0.082 (8) | 0.7152 |
H6A | 0.480503 | 0.655900 | 0.273745 | 0.099* | 0.7152 |
C1A | 0.4596 (3) | 0.6736 (13) | 0.2380 (5) | 0.076 (7) | 0.7152 |
H1AA | 0.457678 | 0.611830 | 0.233465 | 0.092* | 0.7152 |
C330 | 0.2769 (5) | 1.2394 (19) | 0.5746 (9) | 0.128 (13) | |
H330 | 0.283848 | 1.273866 | 0.590973 | 0.154* | |
C402 | 0.6841 (4) | 1.0296 (19) | 0.7143 (8) | 0.117 (8) | |
H402 | 0.690936 | 0.997881 | 0.731645 | 0.140* | |
C401 | 0.6824 (4) | 1.129 (2) | 0.6745 (8) | 0.122 (9) | |
H401 | 0.687831 | 1.169959 | 0.661992 | 0.146* | |
C371 | 0.4940 (4) | 0.6015 (18) | 0.3481 (6) | 0.101 (8) | |
H371 | 0.487702 | 0.629187 | 0.329255 | 0.121* | |
C368 | 0.5136 (4) | 0.5263 (16) | 0.4012 (7) | 0.099 (8) | |
H368 | 0.520371 | 0.500634 | 0.420036 | 0.119* | |
C12A | 0.4641 (3) | 0.9869 (12) | 0.2877 (5) | 0.070 (7) | 0.7152 |
C333 | 0.3307 (5) | 0.863 (2) | 0.5082 (8) | 0.134 (13) | |
H333 | 0.323997 | 0.824845 | 0.492567 | 0.160* | |
C336 | 0.3507 (4) | 0.953 (2) | 0.5541 (7) | 0.123 (12) | |
H336 | 0.357678 | 0.982238 | 0.571749 | 0.147* | |
C400 | 0.6645 (4) | 1.1177 (19) | 0.6672 (7) | 0.115 (8) | |
H400 | 0.657806 | 1.152122 | 0.650471 | 0.138* | |
C331 | 0.2841 (5) | 1.1646 (19) | 0.5612 (8) | 0.130 (13) | |
H331 | 0.295937 | 1.149735 | 0.568098 | 0.156* | |
C11A | 0.4658 (3) | 1.0791 (12) | 0.2935 (6) | 0.082 (8) | 0.7152 |
H11A | 0.463138 | 1.103631 | 0.313047 | 0.098* | 0.7152 |
C5A | 0.4769 (3) | 0.7900 (11) | 0.2682 (6) | 0.069 (6) | 0.7152 |
C332 | 0.3488 (4) | 0.853 (2) | 0.5149 (9) | 0.131 (13) | |
H332 | 0.354116 | 0.814275 | 0.501568 | 0.158* | |
C323 | 0.2596 (5) | 0.750 (2) | 0.4278 (8) | 0.144 (15) | |
H323 | 0.263818 | 0.718096 | 0.411056 | 0.173* | |
C14A | 0.4847 (4) | 1.025 (2) | 0.1870 (9) | 0.096 (11) | 0.7152 |
H14A | 0.488086 | 0.988642 | 0.169508 | 0.144* | 0.7152 |
H14B | 0.494940 | 1.055059 | 0.198964 | 0.144* | 0.7152 |
H14C | 0.476105 | 1.069408 | 0.177639 | 0.144* | 0.7152 |
C7A | 0.4680 (3) | 0.9509 (12) | 0.2588 (4) | 0.063 (6) | 0.7152 |
C9A | 0.4755 (4) | 1.0998 (13) | 0.2419 (6) | 0.090 (9) | 0.7152 |
H9A | 0.479653 | 1.137551 | 0.226564 | 0.108* | 0.7152 |
C8A | 0.4736 (3) | 1.0081 (11) | 0.2362 (5) | 0.075 (7) | 0.7152 |
C322 | 0.2712 (4) | 0.797 (2) | 0.4499 (7) | 0.126 (12) | |
H322 | 0.283335 | 0.792848 | 0.449971 | 0.151* | |
C13A | 0.4914 (3) | 0.8187 (16) | 0.2941 (7) | 0.085 (9) | 0.7152 |
H13A | 0.496034 | 0.876314 | 0.287771 | 0.101* | 0.7152 |
H13B | 0.486796 | 0.828382 | 0.314608 | 0.101* | 0.7152 |
I416 | 0.6000 (2) | 1.4860 (10) | 0.2624 (3) | 0.190 (12) | 0.29 (3) |
Zn48 | 0.5769 (3) | 1.3673 (13) | 0.2481 (4) | 0.0678 (16) | 0.29 (3) |
I415 | 0.5465 (2) | 1.3879 (12) | 0.2186 (5) | 0.111 (6) | 0.29 (3) |
I412 | 0.41026 (16) | 0.9925 (6) | 0.23515 (18) | 0.106 (3) | 0.4453 |
Zn46 | 0.39479 (18) | 0.8436 (9) | 0.2373 (4) | 0.092 (6) | 0.4453 |
I411 | 0.36345 (14) | 0.8309 (9) | 0.2439 (3) | 0.118 (4) | 0.4453 |
I418 | 0.5811 (2) | 1.4837 (6) | 0.5569 (3) | 0.259 (8) | 0.41 |
Zn49 | 0.56332 (17) | 1.3435 (7) | 0.5569 (2) | 0.134 (6) | 0.41 |
I417 | 0.53254 (15) | 1.3401 (10) | 0.56689 (19) | 0.213 (7) | 0.41 |
I406 | 0.2413 (2) | 0.5158 (7) | 0.3955 (2) | 0.135 (6) | 0.3928 |
Zn43 | 0.2263 (2) | 0.6669 (7) | 0.3957 (2) | 0.108 (9) | 0.3928 |
I405 | 0.19570 (18) | 0.6915 (10) | 0.4045 (5) | 0.127 (6) | 0.3928 |
I410 | 0.43295 (8) | −0.0003 (4) | 0.43301 (19) | 0.092 (2) | 0.4838 |
Zn45 | 0.40993 (14) | 0.1222 (5) | 0.42375 (15) | 0.091 (7) | 0.4838 |
I409 | 0.37828 (7) | 0.1063 (6) | 0.39911 (18) | 0.081 (2) | 0.4838 |
I404 | 0.2289 (2) | 1.4782 (9) | 0.2650 (8) | 0.204 (8) | 0.390 (18) |
Zn42 | 0.2175 (3) | 1.3994 (8) | 0.2116 (6) | 0.143 (9) | 0.390 (18) |
I403 | 0.22904 (17) | 1.4298 (10) | 0.1595 (7) | 0.178 (6) | 0.390 (18) |
I401 | 0.2273 (4) | 0.5806 (12) | 0.0612 (3) | 0.257 (16) | 0.251 (3) |
Zn41 | 0.2557 (3) | 0.6315 (14) | 0.0937 (5) | 0.133 (16) | 0.251 (3) |
I402 | 0.2819 (3) | 0.5394 (9) | 0.1174 (6) | 0.251 (15) | 0.251 (3) |
I512 | 0.3957 (4) | 0.011 (2) | 0.7309 (8) | 0.080* | 0.0542 |
Zn56 | 0.3813 (9) | 0.160 (5) | 0.7319 (17) | 0.080* | 0.0542 |
I511 | 0.3509 (5) | 0.193 (2) | 0.7407 (7) | 0.080* | 0.0542 |
I407 | 0.39429 (17) | 0.9036 (11) | 0.4941 (6) | 0.198 (10) | 0.284 (16) |
I408 | 0.3962 (3) | 0.9666 (10) | 0.5992 (7) | 0.198 (9) | 0.284 (16) |
Zn44 | 0.38434 (19) | 0.8786 (9) | 0.5474 (5) | 0.0795 (12) | 0.284 (16) |
I502 | 0.2915 (5) | 0.568 (3) | 0.1415 (9) | 0.080* | 0.049 (3) |
I501 | 0.2438 (5) | 0.532 (2) | 0.0725 (9) | 0.080* | 0.049 (3) |
Zn51 | 0.2666 (11) | 0.626 (7) | 0.105 (2) | 0.080* | 0.049 (3) |
I20 | 0.2274 (8) | 0.509 (4) | 0.3957 (16) | 0.080* | 0.0296 |
Zn26 | 0.2137 (17) | 0.645 (8) | 0.398 (3) | 0.080* | 0.0296 |
I36 | 0.1810 (8) | 0.695 (4) | 0.4046 (13) | 0.080* | 0.0296 |
I509 | 0.3890 (6) | 0.113 (3) | 0.3929 (10) | 0.080* | 0.0457 |
I510 | 0.4447 (5) | 0.027 (2) | 0.4492 (10) | 0.080* | 0.0457 |
Zn55 | 0.4217 (11) | 0.122 (5) | 0.417 (2) | 0.080* | 0.0457 |
C10A | 0.4714 (4) | 1.1345 (15) | 0.2706 (6) | 0.091 (9) | 0.7152 |
H10A | 0.472378 | 1.196925 | 0.274570 | 0.109* | 0.7152 |
I413 | 0.5613 (2) | 0.5230 (8) | 0.4297 (5) | 0.300 (14) | 0.3159 |
Zn47 | 0.5474 (2) | 0.5997 (9) | 0.3777 (4) | 0.182 (13) | 0.3159 |
I414 | 0.5596 (2) | 0.5667 (11) | 0.3265 (5) | 0.378 (17) | 0.3159 |
I513 | 0.5591 (4) | 0.549 (2) | 0.4608 (8) | 0.080* | 0.0618 |
I514 | 0.5578 (9) | 0.544 (4) | 0.3432 (16) | 0.080* | 0.0618 |
Zn57 | 0.5482 (15) | 0.589 (7) | 0.3990 (10) | 0.080* | 0.0618 |
I601 | 0.2040 (6) | 0.589 (3) | 0.0627 (11) | 0.080* | 0.036 (2) |
C15A | 0.4536 (5) | 0.964 (3) | 0.3374 (9) | 0.109 (13) | 0.7152 |
H15A | 0.443044 | 0.999719 | 0.331421 | 0.163* | 0.7152 |
H15B | 0.462959 | 1.002087 | 0.348633 | 0.163* | 0.7152 |
H15C | 0.451400 | 0.915399 | 0.351898 | 0.163* | 0.7152 |
I602 | 0.2590 (7) | 0.510 (3) | 0.1003 (12) | 0.080* | 0.036 (2) |
Zn61 | 0.2356 (14) | 0.632 (6) | 0.088 (2) | 0.080* | 0.036 (2) |
C808 | 0.3134 (7) | 0.150 (4) | 0.7185 (10) | 0.079 (14) | 0.2617 |
H80A | 0.324058 | 0.176578 | 0.731281 | 0.094* | 0.2617 |
H80B | 0.305373 | 0.135781 | 0.733704 | 0.094* | 0.2617 |
C807 | 0.3048 (8) | 0.219 (3) | 0.6935 (14) | 0.085 (14) | 0.2617 |
H80C | 0.301111 | 0.271646 | 0.705072 | 0.102* | 0.2617 |
H80D | 0.313395 | 0.239918 | 0.680110 | 0.102* | 0.2617 |
C812 | 0.2890 (7) | 0.179 (4) | 0.6711 (14) | 0.094 (15) | 0.2617 |
H81A | 0.279805 | 0.166542 | 0.684161 | 0.113* | 0.2617 |
H81B | 0.284394 | 0.223752 | 0.654298 | 0.113* | 0.2617 |
C811 | 0.2935 (8) | 0.093 (4) | 0.6544 (11) | 0.099 (16) | 0.2617 |
H81C | 0.301200 | 0.107522 | 0.638585 | 0.119* | 0.2617 |
H81D | 0.282713 | 0.066548 | 0.642309 | 0.119* | 0.2617 |
C810 | 0.3025 (8) | 0.025 (3) | 0.6791 (14) | 0.090 (15) | 0.2617 |
H81E | 0.294071 | 0.001625 | 0.692263 | 0.108* | 0.2617 |
H81F | 0.306504 | −0.026486 | 0.667123 | 0.108* | 0.2617 |
C809 | 0.3181 (6) | 0.064 (4) | 0.7018 (12) | 0.075 (14) | 0.2617 |
H80E | 0.327463 | 0.077761 | 0.689118 | 0.090* | 0.2617 |
H80F | 0.322673 | 0.019964 | 0.718676 | 0.090* | 0.2617 |
C806 | 0.4735 (6) | 0.690 (3) | 0.6187 (13) | 0.119 (17) | 0.3484 |
H80G | 0.460707 | 0.689747 | 0.612221 | 0.143* | 0.3484 |
H80H | 0.477477 | 0.627020 | 0.620748 | 0.143* | 0.3484 |
C805 | 0.4785 (6) | 0.737 (4) | 0.6517 (12) | 0.125 (17) | 0.3484 |
H80I | 0.473638 | 0.703854 | 0.668576 | 0.150* | 0.3484 |
H80J | 0.473285 | 0.797978 | 0.650230 | 0.150* | 0.3484 |
C804 | 0.4983 (7) | 0.745 (4) | 0.6617 (11) | 0.132 (18) | 0.3484 |
H80K | 0.501027 | 0.778700 | 0.682383 | 0.158* | 0.3484 |
H80L | 0.503374 | 0.684599 | 0.665341 | 0.158* | 0.3484 |
C803 | 0.5064 (6) | 0.793 (3) | 0.6352 (14) | 0.126 (18) | 0.3484 |
H80M | 0.519156 | 0.795182 | 0.641688 | 0.152* | 0.3484 |
H80N | 0.501994 | 0.854981 | 0.632668 | 0.152* | 0.3484 |
C802 | 0.5017 (6) | 0.743 (4) | 0.6026 (12) | 0.122 (17) | 0.3484 |
H80O | 0.506649 | 0.681898 | 0.604886 | 0.147* | 0.3484 |
H80P | 0.506780 | 0.774441 | 0.585608 | 0.147* | 0.3484 |
C801 | 0.4818 (6) | 0.737 (3) | 0.5923 (11) | 0.116 (17) | 0.3484 |
H80Q | 0.476939 | 0.798011 | 0.588726 | 0.139* | 0.3484 |
H80R | 0.479027 | 0.703759 | 0.571583 | 0.139* | 0.3484 |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
I308 | 0.092 (2) | 0.0401 (14) | 0.080 (2) | −0.0046 (12) | 0.0118 (12) | −0.0104 (10) |
I312 | 0.110 (3) | 0.0303 (15) | 0.038 (2) | 0.0019 (15) | 0.014 (2) | −0.0097 (14) |
I315 | 0.137 (4) | 0.069 (2) | 0.098 (3) | 0.046 (3) | 0.071 (3) | 0.0508 (18) |
I316 | 0.162 (4) | 0.0307 (15) | 0.078 (2) | −0.0247 (13) | 0.0463 (17) | −0.0122 (12) |
I307 | 0.154 (4) | 0.0411 (14) | 0.076 (2) | −0.0005 (14) | 0.0359 (15) | 0.0062 (11) |
I309 | 0.273 (11) | 0.060 (3) | 0.039 (3) | −0.039 (4) | 0.037 (3) | −0.017 (2) |
I310 | 0.339 (13) | 0.045 (4) | 0.047 (3) | 0.027 (4) | 0.039 (4) | 0.016 (2) |
I314 | 0.116 (3) | 0.0234 (9) | 0.105 (2) | 0.0120 (11) | 0.0432 (17) | 0.0078 (12) |
I311 | 0.111 (5) | 0.084 (3) | 0.053 (2) | 0.009 (3) | 0.017 (3) | −0.021 (2) |
I313 | 0.112 (2) | 0.0364 (12) | 0.0626 (13) | −0.0042 (11) | −0.0063 (14) | 0.0243 (10) |
I306 | 0.138 (3) | 0.056 (3) | 0.101 (4) | 0.005 (2) | 0.034 (2) | 0.014 (2) |
I318 | 0.219 (4) | 0.0294 (17) | 0.047 (2) | −0.0094 (18) | 0.023 (2) | −0.0009 (13) |
I304 | 0.079 (2) | 0.0459 (14) | 0.098 (3) | −0.0028 (12) | 0.0106 (17) | −0.0099 (14) |
I303 | 0.138 (4) | 0.061 (2) | 0.087 (3) | 0.013 (2) | 0.0445 (18) | 0.0176 (14) |
I317 | 0.088 (2) | 0.139 (5) | 0.090 (4) | 0.034 (3) | 0.008 (2) | −0.038 (3) |
I305 | 0.086 (3) | 0.111 (5) | 0.077 (3) | −0.025 (2) | 0.0146 (18) | 0.017 (3) |
I301 | 0.135 (3) | 0.0827 (18) | 0.0671 (17) | −0.0265 (17) | 0.0272 (15) | −0.0252 (13) |
I302 | 0.175 (4) | 0.0522 (15) | 0.097 (2) | 0.0232 (18) | 0.056 (2) | 0.0197 (13) |
Zn38 | 0.141 (3) | 0.028 (3) | 0.0427 (15) | 0.017 (2) | 0.0404 (18) | 0.0030 (17) |
Zn39 | 0.110 (5) | 0.038 (4) | 0.046 (5) | 0.020 (3) | 0.009 (4) | 0.007 (3) |
Zn36 | 0.083 (6) | 0.033 (4) | 0.055 (5) | 0.008 (3) | 0.017 (4) | −0.007 (3) |
Zn35 | 0.102 (8) | 0.026 (6) | 0.083 (9) | −0.001 (5) | 0.021 (6) | 0.002 (5) |
Zn33 | 0.071 (4) | 0.065 (6) | 0.058 (6) | −0.014 (3) | 0.014 (3) | −0.009 (4) |
Zn34 | 0.104 (2) | 0.0375 (12) | 0.096 (3) | −0.0021 (13) | 0.014 (2) | −0.0052 (16) |
Zn37 | 0.093 (4) | 0.0206 (19) | 0.053 (3) | −0.0037 (19) | 0.002 (3) | 0.014 (2) |
Zn32 | 0.083 (5) | 0.038 (3) | 0.068 (3) | 0.002 (3) | 0.019 (3) | 0.003 (2) |
Zn31 | 0.128 (5) | 0.040 (3) | 0.048 (2) | −0.002 (3) | 0.033 (3) | 0.0022 (18) |
N332 | 0.100 (13) | 0.039 (7) | 0.045 (8) | 0.003 (7) | 0.016 (8) | 0.007 (6) |
N321 | 0.151 (17) | 0.032 (7) | 0.029 (6) | 0.000 (8) | 0.029 (8) | −0.007 (5) |
N315 | 0.171 (18) | 0.030 (6) | 0.018 (6) | −0.005 (8) | 0.040 (8) | −0.007 (5) |
N327 | 0.129 (14) | 0.025 (6) | 0.019 (5) | 0.008 (7) | 0.011 (7) | 0.002 (4) |
N328 | 0.118 (14) | 0.024 (6) | 0.033 (6) | 0.007 (7) | 0.012 (7) | 0.003 (5) |
N336 | 0.100 (14) | 0.040 (8) | 0.064 (10) | −0.004 (8) | 0.030 (9) | 0.002 (7) |
N326 | 0.124 (14) | 0.028 (6) | 0.025 (6) | −0.005 (7) | 0.026 (7) | 0.013 (5) |
N320 | 0.096 (14) | 0.040 (8) | 0.078 (11) | −0.003 (8) | 0.023 (10) | −0.010 (7) |
N302 | 0.110 (13) | 0.032 (6) | 0.035 (7) | 0.004 (7) | 0.007 (7) | −0.008 (5) |
N303 | 0.097 (12) | 0.037 (7) | 0.037 (7) | 0.006 (7) | 0.017 (7) | 0.001 (5) |
N319 | 0.097 (14) | 0.044 (8) | 0.067 (10) | −0.004 (8) | 0.021 (10) | 0.006 (7) |
C398 | 0.098 (15) | 0.023 (7) | 0.031 (7) | 0.003 (7) | 0.013 (8) | 0.011 (5) |
N331 | 0.133 (17) | 0.039 (8) | 0.040 (8) | 0.014 (9) | 0.017 (9) | 0.001 (6) |
N334 | 0.101 (13) | 0.043 (7) | 0.030 (6) | 0.003 (7) | 0.018 (7) | 0.003 (5) |
N329 | 0.160 (18) | 0.022 (6) | 0.042 (8) | 0.013 (8) | 0.031 (9) | 0.009 (5) |
N330 | 0.147 (17) | 0.030 (7) | 0.040 (8) | 0.011 (8) | 0.004 (9) | −0.002 (6) |
N325 | 0.136 (17) | 0.039 (8) | 0.053 (9) | 0.000 (9) | 0.007 (9) | −0.002 (7) |
N313 | 0.090 (13) | 0.054 (9) | 0.079 (12) | −0.002 (8) | 0.017 (10) | −0.008 (8) |
N309 | 0.136 (18) | 0.058 (9) | 0.050 (9) | −0.005 (10) | 0.030 (10) | −0.009 (7) |
N316 | 0.161 (19) | 0.040 (7) | 0.043 (8) | −0.027 (9) | 0.042 (10) | −0.018 (6) |
N305 | 0.077 (12) | 0.047 (8) | 0.088 (12) | 0.001 (8) | 0.014 (9) | −0.003 (8) |
C396 | 0.071 (13) | 0.045 (9) | 0.043 (9) | −0.009 (8) | 0.009 (8) | 0.005 (7) |
N333 | 0.108 (15) | 0.045 (8) | 0.052 (9) | −0.006 (8) | 0.013 (9) | 0.016 (7) |
N322 | 0.130 (17) | 0.045 (8) | 0.050 (9) | −0.012 (9) | 0.015 (10) | −0.010 (7) |
N304 | 0.093 (13) | 0.038 (7) | 0.072 (10) | −0.001 (7) | 0.018 (9) | −0.023 (7) |
N301 | 0.18 (2) | 0.030 (7) | 0.055 (9) | −0.002 (9) | 0.058 (11) | 0.006 (6) |
N314 | 0.139 (18) | 0.040 (8) | 0.063 (10) | −0.013 (9) | 0.021 (10) | −0.016 (7) |
N323 | 0.117 (17) | 0.045 (9) | 0.088 (13) | 0.003 (10) | 0.022 (12) | 0.016 (8) |
C363 | 0.101 (17) | 0.031 (8) | 0.054 (10) | −0.007 (9) | 0.011 (10) | −0.004 (7) |
N307 | 0.109 (15) | 0.055 (9) | 0.049 (9) | −0.013 (9) | 0.014 (9) | −0.005 (7) |
N312 | 0.141 (19) | 0.044 (9) | 0.086 (13) | −0.001 (10) | 0.013 (12) | −0.021 (9) |
C378 | 0.116 (16) | 0.035 (8) | 0.027 (7) | 0.005 (8) | 0.015 (8) | −0.007 (6) |
N308 | 0.121 (17) | 0.060 (10) | 0.054 (9) | −0.007 (10) | 0.031 (10) | −0.010 (8) |
C357 | 0.107 (19) | 0.038 (9) | 0.078 (14) | 0.001 (10) | 0.028 (13) | 0.005 (9) |
N318 | 0.18 (2) | 0.033 (7) | 0.048 (9) | −0.008 (9) | 0.046 (11) | −0.007 (6) |
N311 | 0.15 (2) | 0.064 (11) | 0.063 (11) | −0.007 (12) | 0.053 (13) | 0.000 (9) |
C406 | 0.102 (16) | 0.045 (9) | 0.024 (7) | 0.005 (9) | 0.014 (8) | 0.012 (6) |
C339 | 0.115 (17) | 0.025 (7) | 0.051 (10) | −0.003 (8) | 0.024 (10) | −0.001 (7) |
C405 | 0.081 (15) | 0.042 (9) | 0.074 (12) | 0.004 (9) | 0.009 (11) | 0.010 (8) |
C360 | 0.111 (18) | 0.042 (9) | 0.043 (9) | 0.020 (10) | 0.011 (10) | −0.003 (7) |
C344 | 0.103 (16) | 0.033 (8) | 0.061 (11) | −0.021 (9) | 0.026 (10) | −0.013 (7) |
N306 | 0.127 (16) | 0.046 (8) | 0.048 (8) | −0.013 (9) | 0.011 (9) | 0.000 (7) |
C306 | 0.105 (15) | 0.022 (7) | 0.051 (9) | −0.006 (8) | 0.020 (9) | 0.010 (6) |
C385 | 0.20 (3) | 0.049 (10) | 0.018 (7) | −0.011 (12) | 0.032 (11) | −0.016 (7) |
N317 | 0.137 (17) | 0.048 (9) | 0.053 (9) | −0.013 (9) | 0.021 (10) | −0.017 (7) |
C390 | 0.125 (19) | 0.046 (9) | 0.039 (9) | 0.006 (10) | 0.015 (10) | −0.002 (7) |
C361 | 0.110 (18) | 0.027 (8) | 0.056 (10) | −0.008 (9) | 0.015 (10) | −0.006 (7) |
N310 | 0.120 (17) | 0.036 (7) | 0.073 (11) | −0.001 (8) | 0.032 (11) | −0.009 (7) |
N335 | 0.105 (11) | 0.047 (8) | 0.103 (12) | −0.009 (8) | 0.012 (9) | 0.013 (7) |
C342 | 0.124 (19) | 0.035 (8) | 0.060 (11) | −0.002 (9) | 0.027 (11) | −0.005 (8) |
C375 | 0.105 (15) | 0.029 (7) | 0.036 (8) | 0.002 (8) | 0.004 (8) | 0.006 (6) |
C404 | 0.125 (18) | 0.034 (8) | 0.039 (9) | −0.007 (9) | 0.024 (10) | −0.011 (7) |
C303 | 0.116 (17) | 0.032 (8) | 0.036 (8) | −0.011 (8) | 0.014 (9) | −0.005 (6) |
C308 | 0.102 (16) | 0.047 (9) | 0.048 (10) | −0.009 (9) | 0.015 (10) | 0.001 (7) |
C324 | 0.110 (18) | 0.066 (12) | 0.034 (9) | 0.011 (11) | 0.025 (10) | −0.008 (8) |
C388 | 0.126 (18) | 0.022 (7) | 0.039 (8) | 0.003 (8) | 0.009 (9) | 0.000 (6) |
N324 | 0.105 (15) | 0.029 (7) | 0.088 (12) | 0.015 (8) | −0.003 (10) | −0.004 (8) |
C325 | 0.105 (18) | 0.045 (9) | 0.052 (10) | −0.010 (10) | 0.025 (11) | −0.011 (8) |
C395 | 0.119 (19) | 0.055 (11) | 0.053 (11) | 0.020 (11) | 0.024 (11) | 0.008 (9) |
C384 | 0.15 (2) | 0.042 (9) | 0.050 (10) | −0.009 (11) | 0.034 (12) | 0.000 (8) |
C307 | 0.129 (19) | 0.038 (8) | 0.036 (8) | −0.007 (9) | 0.017 (10) | 0.014 (7) |
C347 | 0.19 (3) | 0.045 (10) | 0.030 (8) | −0.022 (12) | 0.043 (12) | −0.014 (7) |
C394 | 0.13 (2) | 0.038 (9) | 0.032 (8) | 0.006 (10) | 0.016 (10) | 0.010 (7) |
C381 | 0.104 (15) | 0.022 (7) | 0.055 (10) | 0.003 (8) | 0.022 (10) | 0.013 (7) |
C373 | 0.14 (2) | 0.032 (8) | 0.039 (9) | −0.014 (10) | 0.020 (10) | −0.018 (7) |
C316 | 0.113 (18) | 0.034 (8) | 0.058 (11) | −0.010 (9) | 0.010 (10) | −0.010 (7) |
C349 | 0.13 (2) | 0.033 (8) | 0.062 (12) | 0.000 (10) | 0.032 (12) | −0.001 (8) |
C304 | 0.13 (2) | 0.042 (10) | 0.084 (15) | 0.011 (11) | 0.035 (14) | 0.011 (10) |
C340 | 0.14 (2) | 0.029 (8) | 0.084 (15) | −0.004 (10) | 0.026 (14) | −0.003 (9) |
C348 | 0.12 (2) | 0.048 (10) | 0.062 (12) | −0.002 (11) | 0.027 (12) | 0.004 (9) |
C352 | 0.16 (2) | 0.036 (8) | 0.032 (8) | −0.014 (10) | 0.017 (10) | −0.023 (7) |
C355 | 0.125 (19) | 0.040 (9) | 0.060 (11) | −0.002 (10) | 0.022 (11) | 0.020 (8) |
C393 | 0.104 (17) | 0.029 (8) | 0.049 (10) | −0.007 (9) | 0.010 (10) | 0.007 (7) |
C365 | 0.18 (3) | 0.049 (10) | 0.029 (8) | −0.002 (12) | 0.009 (11) | 0.020 (7) |
C380 | 0.118 (17) | 0.021 (7) | 0.042 (9) | 0.002 (8) | 0.012 (9) | −0.001 (6) |
C309 | 0.113 (17) | 0.039 (9) | 0.050 (10) | 0.004 (9) | 0.005 (10) | −0.014 (7) |
C317 | 0.14 (2) | 0.041 (9) | 0.047 (10) | 0.014 (11) | 0.023 (11) | −0.002 (8) |
O3A | 0.094 (15) | 0.056 (10) | 0.089 (13) | 0.005 (10) | 0.018 (11) | −0.013 (9) |
C345 | 0.17 (2) | 0.039 (9) | 0.029 (8) | −0.024 (10) | 0.042 (11) | −0.013 (7) |
C321 | 0.100 (17) | 0.048 (10) | 0.056 (11) | 0.006 (10) | 0.025 (11) | −0.004 (8) |
C356 | 0.13 (2) | 0.058 (11) | 0.029 (8) | 0.001 (12) | 0.014 (10) | 0.011 (7) |
C379 | 0.116 (17) | 0.031 (8) | 0.046 (9) | 0.014 (9) | 0.025 (10) | 0.006 (7) |
C327 | 0.15 (3) | 0.057 (12) | 0.070 (14) | 0.005 (14) | 0.044 (15) | −0.014 (10) |
C305 | 0.12 (2) | 0.047 (10) | 0.060 (11) | 0.008 (11) | 0.031 (12) | 0.008 (8) |
C354 | 0.14 (2) | 0.049 (10) | 0.031 (8) | 0.000 (11) | 0.026 (10) | −0.002 (7) |
C376 | 0.138 (19) | 0.031 (8) | 0.032 (8) | −0.009 (9) | 0.004 (9) | −0.004 (6) |
C328 | 0.15 (3) | 0.056 (11) | 0.036 (9) | 0.013 (13) | 0.021 (12) | −0.005 (8) |
O1A | 0.092 (15) | 0.061 (11) | 0.081 (13) | 0.019 (10) | 0.029 (11) | 0.035 (9) |
C302 | 0.22 (3) | 0.032 (8) | 0.028 (8) | 0.006 (12) | 0.043 (12) | 0.004 (6) |
C341 | 0.19 (3) | 0.028 (8) | 0.055 (11) | −0.010 (12) | 0.012 (14) | 0.004 (8) |
O2A | 0.126 (18) | 0.048 (10) | 0.086 (13) | −0.011 (10) | 0.007 (12) | 0.018 (9) |
C366 | 0.15 (3) | 0.037 (10) | 0.076 (14) | 0.002 (12) | 0.037 (15) | 0.018 (9) |
C370 | 0.085 (16) | 0.051 (10) | 0.083 (14) | −0.001 (10) | 0.023 (12) | −0.003 (10) |
C362 | 0.13 (2) | 0.052 (11) | 0.055 (11) | 0.004 (12) | 0.028 (12) | 0.007 (9) |
C314 | 0.16 (2) | 0.057 (11) | 0.044 (10) | −0.007 (13) | 0.029 (12) | −0.009 (9) |
C326 | 0.099 (18) | 0.075 (13) | 0.051 (10) | −0.005 (12) | 0.019 (11) | −0.016 (10) |
C320 | 0.098 (18) | 0.071 (13) | 0.062 (12) | 0.009 (12) | 0.009 (11) | −0.028 (10) |
C319 | 0.091 (17) | 0.065 (12) | 0.104 (17) | −0.009 (11) | 0.017 (13) | −0.047 (12) |
C334 | 0.11 (2) | 0.061 (12) | 0.076 (14) | 0.000 (12) | 0.015 (13) | −0.020 (10) |
C399 | 0.099 (12) | 0.051 (9) | 0.066 (10) | −0.005 (9) | 0.009 (9) | 0.012 (7) |
C346 | 0.17 (3) | 0.044 (10) | 0.058 (12) | −0.030 (12) | 0.050 (14) | −0.014 (8) |
C374 | 0.13 (2) | 0.034 (8) | 0.049 (10) | 0.003 (10) | 0.019 (11) | −0.001 (7) |
C367 | 0.090 (16) | 0.048 (10) | 0.099 (16) | −0.001 (10) | 0.038 (13) | 0.017 (10) |
C377 | 0.14 (2) | 0.032 (9) | 0.071 (13) | −0.004 (10) | −0.010 (13) | 0.002 (8) |
C337 | 0.110 (19) | 0.042 (10) | 0.087 (15) | −0.012 (10) | 0.023 (13) | −0.021 (10) |
C397 | 0.114 (17) | 0.053 (10) | 0.025 (7) | −0.008 (10) | 0.010 (8) | 0.000 (7) |
C389 | 0.15 (2) | 0.049 (10) | 0.029 (8) | 0.014 (11) | 0.012 (10) | 0.003 (7) |
C343 | 0.14 (2) | 0.036 (9) | 0.049 (10) | −0.024 (10) | 0.036 (11) | −0.021 (7) |
C312 | 0.111 (19) | 0.043 (10) | 0.090 (16) | 0.002 (10) | 0.017 (13) | −0.005 (10) |
C351 | 0.28 (4) | 0.013 (7) | 0.051 (11) | −0.006 (12) | 0.054 (16) | −0.001 (7) |
C383 | 0.17 (3) | 0.044 (10) | 0.057 (12) | 0.004 (12) | 0.033 (14) | 0.004 (9) |
C353 | 0.18 (3) | 0.033 (9) | 0.063 (12) | −0.016 (12) | 0.038 (14) | −0.004 (8) |
C364 | 0.13 (2) | 0.055 (11) | 0.033 (9) | −0.006 (12) | −0.001 (10) | 0.008 (8) |
C315 | 0.14 (2) | 0.047 (10) | 0.062 (12) | 0.009 (11) | 0.015 (13) | −0.010 (9) |
C311 | 0.20 (3) | 0.038 (10) | 0.069 (14) | 0.007 (13) | 0.022 (16) | 0.009 (9) |
C318 | 0.17 (3) | 0.042 (10) | 0.069 (13) | −0.014 (12) | 0.046 (15) | −0.014 (9) |
C3A | 0.094 (17) | 0.035 (10) | 0.054 (12) | −0.001 (11) | 0.025 (12) | −0.006 (9) |
C301 | 0.28 (4) | 0.035 (10) | 0.047 (11) | 0.009 (15) | 0.046 (17) | 0.010 (8) |
C338 | 0.20 (3) | 0.034 (9) | 0.053 (11) | −0.006 (12) | 0.047 (15) | −0.011 (8) |
C382 | 0.15 (2) | 0.028 (8) | 0.073 (13) | 0.009 (10) | 0.037 (14) | 0.005 (8) |
C310 | 0.17 (3) | 0.035 (9) | 0.070 (13) | 0.016 (12) | 0.036 (15) | −0.002 (9) |
C408 | 0.14 (2) | 0.052 (11) | 0.065 (13) | 0.010 (13) | 0.025 (14) | 0.036 (10) |
C350 | 0.29 (4) | 0.046 (11) | 0.029 (9) | −0.013 (16) | 0.041 (15) | −0.012 (8) |
C407 | 0.106 (18) | 0.076 (13) | 0.051 (11) | 0.004 (12) | 0.012 (11) | 0.021 (10) |
C387 | 0.18 (3) | 0.032 (8) | 0.040 (9) | −0.002 (11) | 0.037 (12) | 0.003 (7) |
C329 | 0.18 (3) | 0.050 (11) | 0.055 (12) | 0.016 (14) | 0.037 (15) | 0.007 (9) |
C386 | 0.20 (3) | 0.040 (9) | 0.043 (10) | 0.005 (12) | 0.055 (14) | 0.005 (8) |
C372 | 0.16 (3) | 0.053 (13) | 0.11 (2) | −0.004 (15) | 0.03 (2) | 0.012 (13) |
C2A | 0.11 (2) | 0.046 (12) | 0.068 (15) | −0.014 (13) | 0.034 (14) | −0.004 (11) |
C369 | 0.11 (2) | 0.066 (14) | 0.13 (2) | 0.008 (14) | 0.013 (18) | 0.043 (15) |
C4A | 0.101 (16) | 0.034 (10) | 0.043 (11) | 0.004 (10) | 0.025 (11) | 0.005 (8) |
C313 | 0.11 (2) | 0.054 (11) | 0.076 (14) | 0.002 (11) | 0.002 (13) | 0.001 (10) |
C403 | 0.097 (11) | 0.080 (13) | 0.115 (15) | −0.016 (11) | −0.007 (11) | 0.050 (11) |
C391 | 0.15 (3) | 0.11 (2) | 0.11 (2) | 0.01 (2) | 0.02 (2) | 0.070 (18) |
C359 | 0.17 (3) | 0.053 (12) | 0.088 (17) | 0.004 (15) | 0.035 (19) | 0.029 (11) |
C392 | 0.17 (3) | 0.076 (15) | 0.082 (16) | 0.013 (16) | 0.036 (17) | 0.050 (13) |
C358 | 0.11 (2) | 0.057 (12) | 0.12 (2) | −0.001 (12) | 0.018 (16) | 0.026 (13) |
C335 | 0.13 (3) | 0.12 (2) | 0.12 (2) | −0.004 (19) | −0.01 (2) | −0.090 (19) |
C6A | 0.14 (2) | 0.052 (13) | 0.064 (15) | 0.012 (14) | 0.050 (15) | −0.004 (12) |
C1A | 0.13 (2) | 0.050 (13) | 0.062 (14) | −0.016 (14) | 0.049 (15) | −0.017 (11) |
C330 | 0.14 (3) | 0.084 (19) | 0.17 (3) | −0.019 (19) | 0.06 (3) | −0.07 (2) |
C402 | 0.094 (11) | 0.103 (15) | 0.144 (18) | −0.018 (12) | −0.005 (12) | 0.063 (13) |
C401 | 0.107 (12) | 0.111 (16) | 0.141 (18) | −0.023 (13) | 0.001 (13) | 0.062 (13) |
C371 | 0.13 (3) | 0.100 (19) | 0.071 (15) | −0.012 (17) | 0.023 (16) | 0.025 (13) |
C368 | 0.13 (3) | 0.064 (14) | 0.11 (2) | −0.003 (14) | 0.018 (17) | 0.011 (13) |
C12A | 0.084 (16) | 0.048 (12) | 0.077 (15) | 0.012 (11) | 0.004 (13) | −0.015 (11) |
C333 | 0.13 (3) | 0.10 (2) | 0.16 (3) | −0.005 (19) | 0.01 (2) | −0.10 (2) |
C336 | 0.10 (2) | 0.14 (3) | 0.12 (2) | 0.027 (19) | −0.016 (18) | −0.07 (2) |
C400 | 0.110 (12) | 0.115 (16) | 0.112 (16) | −0.028 (13) | −0.002 (12) | 0.060 (13) |
C331 | 0.15 (3) | 0.100 (19) | 0.16 (3) | −0.026 (18) | 0.08 (2) | −0.09 (2) |
C11A | 0.11 (2) | 0.038 (12) | 0.088 (17) | 0.022 (13) | −0.010 (15) | −0.028 (12) |
C5A | 0.099 (17) | 0.038 (11) | 0.076 (14) | 0.010 (11) | 0.033 (13) | 0.005 (10) |
C332 | 0.10 (2) | 0.10 (2) | 0.19 (3) | 0.027 (17) | 0.01 (2) | −0.08 (2) |
C323 | 0.12 (3) | 0.18 (3) | 0.14 (3) | −0.04 (2) | 0.04 (2) | −0.12 (3) |
C14A | 0.08 (2) | 0.068 (18) | 0.14 (3) | −0.009 (15) | 0.02 (2) | 0.057 (19) |
C7A | 0.104 (17) | 0.031 (10) | 0.056 (12) | −0.004 (10) | 0.014 (12) | 0.007 (9) |
C9A | 0.11 (2) | 0.052 (14) | 0.101 (19) | −0.015 (14) | −0.015 (17) | 0.042 (14) |
C8A | 0.124 (19) | 0.028 (10) | 0.071 (14) | −0.012 (11) | 0.009 (14) | 0.013 (10) |
C322 | 0.13 (2) | 0.14 (2) | 0.11 (2) | −0.046 (19) | 0.044 (18) | −0.11 (2) |
C13A | 0.10 (2) | 0.048 (13) | 0.095 (19) | 0.021 (14) | −0.001 (17) | −0.002 (13) |
I416 | 0.51 (4) | 0.030 (4) | 0.030 (4) | −0.011 (6) | 0.055 (6) | −0.011 (3) |
Zn48 | 0.141 (3) | 0.028 (3) | 0.0427 (15) | 0.017 (2) | 0.0404 (18) | 0.0030 (17) |
I415 | 0.121 (8) | 0.088 (7) | 0.124 (11) | −0.015 (7) | 0.018 (8) | 0.047 (7) |
I412 | 0.231 (9) | 0.037 (2) | 0.046 (4) | −0.009 (3) | 0.010 (4) | −0.009 (2) |
Zn46 | 0.197 (15) | 0.034 (5) | 0.047 (7) | 0.015 (6) | 0.027 (8) | 0.017 (5) |
I411 | 0.109 (7) | 0.119 (7) | 0.131 (7) | 0.047 (5) | 0.031 (5) | 0.020 (4) |
I418 | 0.65 (2) | 0.034 (3) | 0.063 (5) | −0.038 (6) | −0.020 (7) | −0.004 (3) |
Zn49 | 0.310 (15) | 0.055 (8) | 0.022 (6) | 0.053 (8) | −0.013 (8) | −0.028 (5) |
I417 | 0.337 (12) | 0.245 (13) | 0.039 (4) | 0.164 (9) | −0.024 (5) | −0.058 (5) |
I406 | 0.320 (19) | 0.043 (3) | 0.049 (3) | −0.010 (7) | 0.054 (7) | 0.007 (2) |
Zn43 | 0.26 (2) | 0.042 (7) | 0.024 (6) | −0.029 (8) | 0.026 (8) | 0.007 (5) |
I405 | 0.166 (10) | 0.121 (10) | 0.096 (5) | −0.052 (7) | 0.029 (6) | 0.011 (6) |
I410 | 0.111 (3) | 0.037 (3) | 0.135 (6) | 0.005 (2) | 0.042 (3) | 0.008 (3) |
Zn45 | 0.228 (19) | 0.038 (7) | 0.017 (4) | −0.020 (7) | 0.047 (6) | −0.012 (4) |
I409 | 0.091 (3) | 0.067 (3) | 0.091 (4) | −0.022 (2) | 0.032 (3) | −0.035 (2) |
I404 | 0.158 (9) | 0.073 (5) | 0.33 (2) | 0.039 (5) | −0.096 (10) | −0.103 (9) |
Zn42 | 0.083 (9) | 0.040 (6) | 0.30 (3) | 0.012 (5) | 0.008 (15) | −0.031 (10) |
I403 | 0.113 (6) | 0.069 (5) | 0.359 (19) | −0.006 (4) | 0.058 (11) | 0.069 (9) |
I401 | 0.56 (4) | 0.167 (16) | 0.067 (8) | −0.24 (2) | 0.118 (16) | −0.066 (9) |
Zn41 | 0.26 (4) | 0.033 (8) | 0.15 (3) | −0.03 (2) | 0.15 (3) | −0.003 (16) |
I402 | 0.40 (4) | 0.079 (10) | 0.36 (3) | 0.107 (15) | 0.30 (3) | 0.129 (14) |
I407 | 0.076 (7) | 0.090 (8) | 0.43 (3) | 0.003 (5) | 0.048 (10) | 0.086 (11) |
I408 | 0.147 (12) | 0.046 (5) | 0.37 (2) | 0.016 (6) | −0.046 (14) | −0.071 (10) |
Zn44 | 0.104 (2) | 0.0375 (12) | 0.096 (3) | −0.0021 (13) | 0.014 (2) | −0.0052 (16) |
C10A | 0.11 (2) | 0.037 (12) | 0.11 (2) | 0.006 (13) | −0.018 (18) | 0.004 (14) |
I413 | 0.251 (17) | 0.081 (7) | 0.48 (3) | −0.048 (8) | −0.19 (2) | 0.110 (14) |
Zn47 | 0.22 (2) | 0.045 (8) | 0.23 (2) | 0.044 (9) | −0.106 (18) | −0.057 (12) |
I414 | 0.183 (13) | 0.224 (16) | 0.70 (4) | 0.021 (12) | 0.01 (2) | −0.34 (2) |
C15A | 0.09 (3) | 0.10 (3) | 0.14 (3) | −0.02 (2) | 0.05 (2) | −0.05 (2) |
C808 | 0.08 (3) | 0.11 (3) | 0.06 (2) | −0.02 (3) | 0.04 (2) | −0.03 (2) |
C807 | 0.08 (3) | 0.12 (3) | 0.06 (3) | −0.01 (3) | 0.05 (2) | −0.01 (2) |
C812 | 0.10 (3) | 0.14 (4) | 0.06 (3) | −0.03 (3) | 0.04 (2) | 0.00 (2) |
C811 | 0.09 (3) | 0.15 (4) | 0.07 (3) | −0.03 (3) | 0.02 (2) | −0.01 (2) |
C810 | 0.09 (3) | 0.13 (3) | 0.06 (3) | −0.04 (3) | 0.02 (2) | −0.02 (2) |
C809 | 0.08 (3) | 0.11 (3) | 0.04 (2) | −0.02 (2) | 0.03 (2) | −0.03 (2) |
C806 | 0.11 (3) | 0.07 (3) | 0.16 (4) | 0.03 (2) | −0.04 (3) | −0.06 (2) |
C805 | 0.12 (3) | 0.08 (3) | 0.16 (4) | 0.04 (3) | −0.04 (3) | −0.06 (3) |
C804 | 0.12 (3) | 0.10 (3) | 0.16 (4) | 0.04 (3) | −0.05 (3) | −0.06 (3) |
C803 | 0.12 (3) | 0.08 (3) | 0.16 (4) | 0.04 (2) | −0.04 (3) | −0.06 (3) |
C802 | 0.11 (3) | 0.08 (3) | 0.16 (4) | 0.03 (2) | −0.04 (3) | −0.06 (3) |
C801 | 0.10 (3) | 0.06 (3) | 0.16 (4) | 0.04 (2) | −0.03 (3) | −0.06 (3) |
Geometric parameters (Å, º) top I308—Zn34 | 2.583 (6) | C317—H317 | 0.9500 |
I312—Zn36 | 2.542 (10) | C317—C318 | 1.35 (3) |
I315—Zn38 | 2.524 (7) | O3A—C12A | 1.366 (17) |
I316—Zn38 | 2.544 (6) | O3A—C15A | 1.425 (18) |
I307—Zn34 | 2.499 (6) | C345—C346 | 1.38 (2) |
I309—Zn35 | 2.501 (10) | C345—C343 | 1.46 (2) |
I310—Zn35 | 2.548 (9) | C321—C320 | 1.33 (3) |
I314—Zn37 | 2.552 (8) | C321—C322 | 1.39 (3) |
I311—Zn36 | 2.506 (9) | C356—H356 | 0.9500 |
I313—Zn37 | 2.514 (6) | C327—C328 | 1.31 (4) |
I306—Zn33 | 2.542 (9) | C327—C331 | 1.40 (4) |
I318—Zn39 | 2.533 (6) | C305—H305 | 0.9500 |
I304—Zn32 | 2.539 (8) | C354—H354 | 0.9500 |
I303—Zn32 | 2.535 (7) | C354—C353 | 1.42 (2) |
I317—Zn39 | 2.537 (6) | C376—H376 | 0.9500 |
I305—Zn33 | 2.511 (8) | C376—C377 | 1.36 (2) |
I301—Zn31 | 2.506 (11) | C328—H328 | 0.9500 |
I302—Zn31 | 2.534 (10) | C328—C329 | 1.39 (3) |
Zn38—N336i | 2.005 (18) | O1A—H1A | 0.8400 |
Zn38—N329 | 2.080 (14) | O1A—C13A | 1.419 (17) |
Zn39—N331 | 2.094 (18) | C302—H302 | 0.9500 |
Zn39—N330 | 2.047 (15) | C302—C301 | 1.41 (3) |
Zn36—N323 | 2.07 (2) | C341—H341 | 0.9500 |
Zn36—N317ii | 2.11 (2) | O2A—C14A | 1.423 (17) |
Zn35—N319 | 2.072 (18) | O2A—C8A | 1.367 (17) |
Zn35—N318 | 2.086 (16) | C366—H366 | 0.9500 |
Zn33—N307 | 2.073 (18) | C366—C367 | 1.39 (3) |
Zn33—N306 | 2.057 (16) | C370—C362 | 1.53 (3) |
Zn34—N313 | 2.115 (18) | C370—C369 | 1.35 (3) |
Zn34—N312 | 2.02 (2) | C370—C371 | 1.38 (3) |
Zn37—N325 | 2.087 (15) | C314—H314 | 0.9500 |
Zn37—N324 | 2.07 (2) | C314—C315 | 1.36 (3) |
Zn32—N305 | 2.089 (17) | C326—C334 | 1.51 (3) |
Zn32—N335iii | 2.07 (2) | C320—H320 | 0.9500 |
Zn31—N301 | 2.123 (16) | C320—C319 | 1.37 (3) |
Zn31—N311i | 2.14 (2) | C319—H319 | 0.9500 |
N332—C398 | 1.36 (2) | C334—C335 | 1.39 (4) |
N332—C396 | 1.35 (2) | C334—C333 | 1.45 (3) |
N321—C360 | 1.36 (3) | C399—C397 | 1.52 (3) |
N321—C361 | 1.36 (2) | C399—C403 | 1.34 (3) |
N315—C342 | 1.33 (2) | C399—C400 | 1.37 (3) |
N315—C343 | 1.31 (2) | C346—H346 | 0.9500 |
N327—C378 | 1.336 (19) | C374—H374 | 0.9500 |
N327—C379 | 1.37 (2) | C367—H367 | 0.9500 |
N328—C380 | 1.31 (2) | C377—H377 | 0.9500 |
N328—C379 | 1.35 (2) | C337—H337 | 0.9500 |
N336—C404 | 1.33 (3) | C337—C338 | 1.39 (3) |
N336—C408 | 1.33 (3) | C389—H389 | 0.9500 |
N336—Zn48iv | 2.29 (3) | C312—H312 | 0.9500 |
N326—C378 | 1.332 (18) | C312—C313 | 1.40 (3) |
N326—C380 | 1.344 (19) | C351—H351 | 0.9500 |
N320—C360 | 1.30 (3) | C351—C350 | 1.34 (3) |
N320—C362 | 1.32 (2) | C383—H383 | 0.9500 |
N302—C306 | 1.26 (2) | C383—C382 | 1.36 (3) |
N302—C308 | 1.37 (2) | C353—H353 | 0.9500 |
N303—C306 | 1.352 (19) | C364—H364 | 0.9500 |
N303—C307 | 1.35 (2) | C315—H315 | 0.9500 |
N319—C355 | 1.33 (3) | C311—H311 | 0.9500 |
N319—C359 | 1.28 (3) | C311—C310 | 1.38 (3) |
N319—Zn45 | 2.053 (18) | C318—H318 | 0.9500 |
N319—Zn55 | 1.65 (8) | C3A—H3A | 0.9500 |
C398—N334 | 1.31 (2) | C3A—C2A | 1.393 (16) |
C398—C406 | 1.48 (2) | C3A—C4A | 1.392 (16) |
N331—C395 | 1.30 (2) | C301—H301 | 0.9500 |
N331—C391 | 1.34 (4) | C338—H338 | 0.9500 |
N331—Zn49 | 2.06 (2) | C382—H382 | 0.9500 |
N334—C397 | 1.34 (2) | C310—H310 | 0.9500 |
N329—C384 | 1.36 (2) | C408—H408 | 0.9500 |
N329—C383 | 1.36 (2) | C408—C407 | 1.38 (3) |
N329—Zn48 | 2.075 (19) | C350—H350 | 0.9500 |
N330—C390 | 1.32 (2) | C407—H407 | 0.9500 |
N330—C386 | 1.35 (3) | C387—H387 | 0.9500 |
N330—Zn49 | 2.055 (16) | C387—C386 | 1.41 (2) |
N325—C373 | 1.29 (2) | C329—H329 | 0.9500 |
N325—C377 | 1.31 (2) | C386—H386 | 0.9500 |
N325—Zn47 | 2.064 (19) | C372—H372 | 0.9500 |
N325—Zn57 | 2.19 (11) | C372—C371 | 1.40 (4) |
N313—C341 | 1.32 (2) | C2A—H2A | 0.9500 |
N313—C337 | 1.31 (3) | C2A—C1A | 1.388 (16) |
N313—Zn44 | 2.10 (2) | C369—H369 | 0.9500 |
N309—C324 | 1.35 (2) | C369—C368 | 1.43 (4) |
N309—C325 | 1.33 (3) | C4A—C5A | 1.406 (15) |
N316—C344 | 1.31 (2) | C4A—C7A | 1.50 (2) |
N316—C343 | 1.35 (2) | C313—H313 | 0.9500 |
N305—C312 | 1.32 (3) | C403—H403 | 0.9500 |
N305—C311 | 1.30 (3) | C403—C402 | 1.35 (4) |
N305—Zn42 | 2.098 (19) | C391—H391 | 0.9500 |
C396—N333 | 1.32 (2) | C391—C392 | 1.38 (4) |
C396—C393 | 1.49 (3) | C359—H359 | 0.9500 |
N333—C397 | 1.32 (2) | C359—C358 | 1.39 (3) |
N322—C361 | 1.38 (3) | C392—H392 | 0.9500 |
N322—C362 | 1.29 (3) | C358—H358 | 0.9500 |
N304—C308 | 1.33 (2) | C335—H335 | 0.9500 |
N304—C307 | 1.36 (2) | C335—C336 | 1.32 (4) |
N301—C305 | 1.33 (2) | C6A—H6A | 0.9500 |
N301—C301 | 1.31 (2) | C6A—C1A | 1.393 (16) |
N301—Zn41 | 2.09 (2) | C6A—C5A | 1.393 (16) |
N301—Zn51 | 2.35 (10) | C1A—H1AA | 0.9500 |
N301—Zn61 | 2.09 (10) | C330—H330 | 0.9500 |
N314—C344 | 1.35 (2) | C330—C331 | 1.41 (3) |
N314—C342 | 1.33 (2) | C330—Zn51iv | 2.59 (11) |
N323—C365 | 1.30 (3) | C402—H402 | 0.9500 |
N323—C366 | 1.33 (3) | C401—H401 | 0.9500 |
N323—Zn46 | 2.07 (2) | C401—C400 | 1.39 (4) |
C363—C361 | 1.45 (3) | C371—H371 | 0.9500 |
C363—C367 | 1.40 (2) | C368—H368 | 0.9500 |
C363—C364 | 1.33 (3) | C12A—C11A | 1.404 (17) |
N307—C319 | 1.30 (3) | C12A—C7A | 1.402 (17) |
N307—C323 | 1.33 (3) | C333—H333 | 0.9500 |
N307—Zn43 | 2.09 (2) | C333—C332 | 1.40 (4) |
N307—Zn26 | 2.84 (13) | C336—H336 | 0.9500 |
N312—C336 | 1.32 (3) | C400—H400 | 0.9500 |
N312—C332 | 1.26 (4) | C331—H331 | 0.9500 |
N312—Zn44 | 2.01 (3) | C11A—H11A | 0.9500 |
C378—C375 | 1.50 (2) | C11A—C10A | 1.388 (18) |
N308—C324 | 1.38 (3) | C5A—C13A | 1.49 (2) |
N308—C326 | 1.30 (3) | C332—H332 | 0.9500 |
C357—C360 | 1.45 (3) | C323—H323 | 0.9500 |
C357—C356 | 1.33 (3) | C323—C322 | 1.37 (4) |
C357—C358 | 1.37 (3) | C14A—H14A | 0.9800 |
N318—C354 | 1.32 (2) | C14A—H14B | 0.9800 |
N318—C350 | 1.33 (2) | C14A—H14C | 0.9800 |
N318—Zn45 | 2.082 (15) | C7A—C8A | 1.394 (17) |
N311—C329 | 1.32 (3) | C9A—H9A | 0.9500 |
N311—C330 | 1.33 (4) | C9A—C8A | 1.397 (17) |
N311—Zn41iv | 2.08 (3) | C9A—C10A | 1.391 (18) |
N311—Zn51iv | 2.39 (11) | C322—H322 | 0.9500 |
C406—C405 | 1.34 (3) | C13A—H13A | 0.9900 |
C406—C407 | 1.41 (3) | C13A—H13B | 0.9900 |
C339—C342 | 1.49 (2) | I416—Zn48 | 2.531 (14) |
C339—C340 | 1.35 (3) | Zn48—I415 | 2.504 (14) |
C339—C338 | 1.39 (2) | I412—Zn46 | 2.545 (12) |
C405—H405 | 0.9500 | Zn46—I411 | 2.516 (13) |
C405—C404 | 1.37 (2) | I418—Zn49 | 2.519 (12) |
C344—C352 | 1.53 (2) | Zn49—I417 | 2.510 (13) |
N306—C314 | 1.30 (2) | I406—Zn43 | 2.550 (12) |
N306—C318 | 1.37 (3) | Zn43—I405 | 2.506 (14) |
N306—Zn43 | 2.067 (17) | I410—Zn45 | 2.553 (10) |
N306—Zn26 | 2.72 (13) | Zn45—I409 | 2.524 (10) |
C306—C303 | 1.46 (2) | I404—Zn42 | 2.540 (14) |
C385—H385 | 0.9500 | Zn42—I403 | 2.531 (15) |
C385—C384 | 1.36 (2) | I401—Zn41 | 2.514 (19) |
C385—C381 | 1.36 (2) | Zn41—I402 | 2.525 (18) |
N317—C347 | 1.32 (2) | I512—Zn56 | 2.51 (7) |
N317—C348 | 1.36 (2) | Zn56—I511 | 2.51 (8) |
N317—Zn46v | 1.98 (2) | I407—Zn44 | 2.500 (15) |
N317—Zn56 | 2.32 (7) | I408—Zn44 | 2.566 (14) |
C390—H390 | 0.9500 | I502—Zn51 | 2.41 (9) |
C390—C389 | 1.36 (2) | I501—Zn51 | 2.50 (10) |
N310—C325 | 1.31 (3) | I20—Zn26 | 2.31 (14) |
N310—C326 | 1.33 (2) | Zn26—I36 | 2.72 (14) |
N335—C402 | 1.30 (3) | I509—Zn55 | 2.59 (10) |
N335—C401 | 1.30 (3) | I510—Zn55 | 2.50 (9) |
N335—Zn42vi | 1.98 (3) | C10A—H10A | 0.9500 |
C375—C376 | 1.37 (2) | I413—Zn47 | 2.530 (16) |
C375—C374 | 1.39 (2) | Zn47—I414 | 2.529 (17) |
C404—H404 | 0.9500 | I513—Zn57 | 2.64 (6) |
C303—C304 | 1.38 (2) | I514—Zn57 | 2.65 (6) |
C303—C302 | 1.37 (2) | I601—Zn61 | 2.59 (12) |
C308—C316 | 1.49 (2) | C15A—H15A | 0.9800 |
C324—C321 | 1.44 (3) | C15A—H15B | 0.9800 |
C388—C380 | 1.49 (2) | C15A—H15C | 0.9800 |
C388—C389 | 1.40 (3) | I602—Zn61 | 2.57 (11) |
C388—C387 | 1.34 (2) | C808—H80A | 0.9900 |
N324—C372 | 1.28 (3) | C808—H80B | 0.9900 |
N324—C368 | 1.32 (3) | C808—C807 | 1.537 (13) |
N324—Zn47 | 2.10 (3) | C808—C809 | 1.536 (13) |
N324—Zn57 | 2.12 (11) | C807—H80C | 0.9900 |
C325—C327 | 1.45 (3) | C807—H80D | 0.9900 |
C395—H395 | 0.9500 | C807—C812 | 1.537 (13) |
C395—C394 | 1.41 (3) | C812—H81A | 0.9900 |
C384—H384 | 0.9500 | C812—H81B | 0.9900 |
C307—C309 | 1.49 (2) | C812—C811 | 1.536 (13) |
C347—H347 | 0.9500 | C811—H81C | 0.9900 |
C347—C346 | 1.37 (3) | C811—H81D | 0.9900 |
C394—H394 | 0.9500 | C811—C810 | 1.536 (13) |
C394—C393 | 1.32 (3) | C810—H81E | 0.9900 |
C381—C379 | 1.46 (2) | C810—H81F | 0.9900 |
C381—C382 | 1.36 (3) | C810—C809 | 1.534 (13) |
C373—H373 | 0.9500 | C809—H80E | 0.9900 |
C373—C374 | 1.40 (2) | C809—H80F | 0.9900 |
C316—C317 | 1.38 (2) | C806—H80G | 0.9900 |
C316—C315 | 1.41 (3) | C806—H80H | 0.9900 |
C349—H349 | 0.9500 | C806—C805 | 1.539 (13) |
C349—C348 | 1.33 (3) | C806—C801 | 1.540 (13) |
C349—C345 | 1.43 (2) | C805—H80I | 0.9900 |
C304—H304 | 0.9500 | C805—H80J | 0.9900 |
C304—C305 | 1.40 (3) | C805—C804 | 1.540 (13) |
C340—H340 | 0.9500 | C804—H80K | 0.9900 |
C340—C341 | 1.42 (2) | C804—H80L | 0.9900 |
C348—H348 | 0.9500 | C804—C803 | 1.539 (13) |
C352—C351 | 1.37 (2) | C803—H80M | 0.9900 |
C352—C353 | 1.39 (2) | C803—H80N | 0.9900 |
C355—H355 | 0.9500 | C803—C802 | 1.539 (13) |
C355—C356 | 1.40 (3) | C802—H80O | 0.9900 |
C393—C392 | 1.39 (3) | C802—H80P | 0.9900 |
C365—H365 | 0.9500 | C802—C801 | 1.543 (13) |
C365—C364 | 1.39 (3) | C801—H80Q | 0.9900 |
C309—C310 | 1.39 (3) | C801—H80R | 0.9900 |
C309—C313 | 1.41 (3) | | |
| | | |
I315—Zn38—I316 | 124.5 (3) | N307—C319—H319 | 119.9 |
N336i—Zn38—I315 | 108.9 (7) | C320—C319—H319 | 119.9 |
N336i—Zn38—I316 | 108.7 (7) | C335—C334—C326 | 126 (2) |
N336i—Zn38—N329 | 102.6 (7) | C335—C334—C333 | 111 (3) |
N329—Zn38—I315 | 103.9 (6) | C333—C334—C326 | 123 (2) |
N329—Zn38—I316 | 106.0 (6) | C403—C399—C397 | 122.9 (19) |
I318—Zn39—I317 | 124.8 (3) | C403—C399—C400 | 116 (2) |
N331—Zn39—I318 | 107.7 (6) | C400—C399—C397 | 121 (2) |
N331—Zn39—I317 | 107.1 (6) | C347—C346—C345 | 121.1 (19) |
N330—Zn39—I318 | 108.1 (6) | C347—C346—H346 | 119.4 |
N330—Zn39—I317 | 105.4 (7) | C345—C346—H346 | 119.4 |
N330—Zn39—N331 | 101.2 (6) | C375—C374—C373 | 116.4 (16) |
I311—Zn36—I312 | 126.2 (5) | C375—C374—H374 | 121.8 |
N323—Zn36—I312 | 107.4 (8) | C373—C374—H374 | 121.8 |
N323—Zn36—I311 | 106.7 (8) | C363—C367—H367 | 122.0 |
N323—Zn36—N317ii | 99.2 (8) | C366—C367—C363 | 116 (2) |
N317ii—Zn36—I312 | 109.3 (7) | C366—C367—H367 | 122.0 |
N317ii—Zn36—I311 | 104.6 (8) | N325—C377—C376 | 124.9 (19) |
I309—Zn35—I310 | 126.8 (5) | N325—C377—H377 | 117.6 |
N319—Zn35—I309 | 108.4 (7) | C376—C377—H377 | 117.6 |
N319—Zn35—I310 | 104.1 (7) | N313—C337—H337 | 119.1 |
N319—Zn35—N318 | 97.7 (7) | N313—C337—C338 | 121.8 (18) |
N318—Zn35—I309 | 105.8 (8) | C338—C337—H337 | 119.1 |
N318—Zn35—I310 | 110.2 (7) | N334—C397—C399 | 117.1 (17) |
I305—Zn33—I306 | 124.8 (4) | N333—C397—N334 | 124 (2) |
N307—Zn33—I306 | 105.4 (7) | N333—C397—C399 | 118.5 (17) |
N307—Zn33—I305 | 107.5 (7) | C390—C389—C388 | 117.3 (18) |
N306—Zn33—I306 | 107.1 (6) | C390—C389—H389 | 121.3 |
N306—Zn33—I305 | 107.9 (7) | C388—C389—H389 | 121.3 |
N306—Zn33—N307 | 101.8 (7) | N315—C343—N316 | 125.5 (16) |
I307—Zn34—I308 | 121.5 (3) | N315—C343—C345 | 118.8 (14) |
N313—Zn34—I308 | 110.2 (6) | N316—C343—C345 | 115.7 (16) |
N313—Zn34—I307 | 106.8 (6) | N305—C312—H312 | 118.0 |
N312—Zn34—I308 | 104.9 (6) | N305—C312—C313 | 124 (2) |
N312—Zn34—I307 | 109.4 (7) | C313—C312—H312 | 118.0 |
N312—Zn34—N313 | 102.4 (8) | C352—C351—H351 | 121.2 |
I313—Zn37—I314 | 120.6 (3) | C350—C351—C352 | 117.6 (16) |
N325—Zn37—I314 | 106.7 (5) | C350—C351—H351 | 121.2 |
N325—Zn37—I313 | 110.9 (5) | N329—C383—H383 | 118.5 |
N324—Zn37—I314 | 106.2 (6) | N329—C383—C382 | 123.1 (19) |
N324—Zn37—I313 | 108.3 (6) | C382—C383—H383 | 118.5 |
N324—Zn37—N325 | 102.6 (8) | C352—C353—C354 | 116.0 (17) |
I303—Zn32—I304 | 121.8 (4) | C352—C353—H353 | 122.0 |
N305—Zn32—I304 | 110.4 (6) | C354—C353—H353 | 122.0 |
N305—Zn32—I303 | 108.9 (6) | C363—C364—C365 | 121 (2) |
N335iii—Zn32—I304 | 101.7 (6) | C363—C364—H364 | 119.4 |
N335iii—Zn32—I303 | 111.8 (7) | C365—C364—H364 | 119.4 |
N335iii—Zn32—N305 | 100.0 (8) | C316—C315—H315 | 120.7 |
I301—Zn31—I302 | 128.0 (4) | C314—C315—C316 | 118.7 (19) |
N301—Zn31—I301 | 105.8 (8) | C314—C315—H315 | 120.7 |
N301—Zn31—I302 | 107.7 (6) | N305—C311—H311 | 116.9 |
N301—Zn31—N311i | 95.9 (7) | N305—C311—C310 | 126 (2) |
N311i—Zn31—I301 | 112.2 (8) | C310—C311—H311 | 116.9 |
N311i—Zn31—I302 | 102.6 (8) | N306—C318—H318 | 118.1 |
C396—N332—C398 | 112.1 (17) | C317—C318—N306 | 123.8 (18) |
C360—N321—C361 | 113 (2) | C317—C318—H318 | 118.1 |
C343—N315—C342 | 115.0 (13) | C2A—C3A—H3A | 119.4 |
C378—N327—C379 | 113.5 (12) | C4A—C3A—H3A | 119.4 |
C380—N328—C379 | 117.4 (13) | C4A—C3A—C2A | 121.3 (14) |
Zn38iv—N336—Zn48iv | 1.5 (6) | N301—C301—C302 | 121.7 (17) |
C404—N336—Zn38iv | 123.9 (17) | N301—C301—H301 | 119.1 |
C404—N336—C408 | 118.9 (17) | C302—C301—H301 | 119.1 |
C404—N336—Zn48iv | 122.7 (17) | C339—C338—C337 | 119.5 (19) |
C408—N336—Zn38iv | 117.1 (13) | C339—C338—H338 | 120.2 |
C408—N336—Zn48iv | 118.3 (13) | C337—C338—H338 | 120.2 |
C378—N326—C380 | 113.9 (13) | C381—C382—C383 | 120.4 (18) |
C360—N320—C362 | 115 (2) | C381—C382—H382 | 119.8 |
C306—N302—C308 | 115.9 (14) | C383—C382—H382 | 119.8 |
C307—N303—C306 | 112.0 (13) | C309—C310—H310 | 121.3 |
C355—N319—Zn35 | 124.8 (17) | C311—C310—C309 | 117.3 (19) |
C355—N319—Zn45 | 122.7 (17) | C311—C310—H310 | 121.3 |
C355—N319—Zn55 | 148 (4) | N336—C408—H408 | 118.7 |
C359—N319—Zn35 | 120.4 (15) | N336—C408—C407 | 123 (2) |
C359—N319—C355 | 114.5 (19) | C407—C408—H408 | 118.7 |
C359—N319—Zn45 | 122.5 (16) | N318—C350—C351 | 124.9 (18) |
C359—N319—Zn55 | 97 (3) | N318—C350—H350 | 117.6 |
N332—C398—C406 | 114.6 (18) | C351—C350—H350 | 117.6 |
N334—C398—N332 | 126.2 (14) | C406—C407—H407 | 120.5 |
N334—C398—C406 | 119.2 (15) | C408—C407—C406 | 119 (2) |
C395—N331—Zn39 | 121.5 (17) | C408—C407—H407 | 120.5 |
C395—N331—C391 | 120.6 (19) | C388—C387—H387 | 120.4 |
C395—N331—Zn49 | 119.6 (18) | C388—C387—C386 | 119.3 (17) |
C391—N331—Zn39 | 117.6 (14) | C386—C387—H387 | 120.4 |
C391—N331—Zn49 | 119.4 (15) | N311—C329—C328 | 118 (3) |
C398—N334—C397 | 115.0 (15) | N311—C329—H329 | 121.1 |
C384—N329—Zn38 | 122.7 (12) | C328—C329—H329 | 121.1 |
C384—N329—C383 | 116.0 (15) | N330—C386—C387 | 121.8 (17) |
C384—N329—Zn48 | 117.2 (13) | N330—C386—H386 | 119.1 |
C383—N329—Zn38 | 121.3 (12) | C387—C386—H386 | 119.1 |
C383—N329—Zn48 | 126.6 (14) | N324—C372—H372 | 117.9 |
C390—N330—Zn39 | 123.9 (12) | N324—C372—C371 | 124 (3) |
C390—N330—C386 | 116.6 (15) | C371—C372—H372 | 117.9 |
C390—N330—Zn49 | 126.2 (12) | C3A—C2A—H2A | 120.8 |
C386—N330—Zn39 | 118.9 (13) | C1A—C2A—C3A | 118.3 (15) |
C386—N330—Zn49 | 116.6 (13) | C1A—C2A—H2A | 120.8 |
C373—N325—Zn37 | 124.1 (12) | C370—C369—H369 | 120.1 |
C373—N325—C377 | 115.5 (15) | C370—C369—C368 | 120 (2) |
C373—N325—Zn47 | 109.3 (12) | C368—C369—H369 | 120.1 |
C373—N325—Zn57 | 133.0 (18) | C3A—C4A—C5A | 120.3 (13) |
C377—N325—Zn37 | 120.4 (13) | C3A—C4A—C7A | 119.2 (14) |
C377—N325—Zn47 | 135.3 (14) | C5A—C4A—C7A | 120.4 (15) |
C377—N325—Zn57 | 111.4 (17) | C309—C313—H313 | 121.1 |
C341—N313—Zn34 | 114.2 (14) | C312—C313—C309 | 118 (2) |
C341—N313—Zn44 | 120.3 (16) | C312—C313—H313 | 121.1 |
C337—N313—Zn34 | 124.1 (13) | C399—C403—H403 | 119.8 |
C337—N313—C341 | 121.7 (17) | C399—C403—C402 | 120 (2) |
C337—N313—Zn44 | 118.0 (14) | C402—C403—H403 | 119.8 |
C325—N309—C324 | 114 (2) | N331—C391—H391 | 120.3 |
C344—N316—C343 | 113.4 (16) | N331—C391—C392 | 119 (3) |
C312—N305—Zn32 | 127.1 (14) | C392—C391—H391 | 120.3 |
C312—N305—Zn42 | 115.1 (15) | N319—C359—H359 | 117.3 |
C311—N305—Zn32 | 116.4 (15) | N319—C359—C358 | 125 (3) |
C311—N305—C312 | 116.5 (17) | C358—C359—H359 | 117.3 |
C311—N305—Zn42 | 128.4 (17) | C393—C392—H392 | 120.1 |
N332—C396—C393 | 115.7 (17) | C391—C392—C393 | 120 (3) |
N333—C396—N332 | 126.5 (16) | C391—C392—H392 | 120.1 |
N333—C396—C393 | 117.8 (15) | C357—C358—C359 | 120 (3) |
C396—N333—C397 | 115.6 (16) | C357—C358—H358 | 120.0 |
C362—N322—C361 | 114.7 (19) | C359—C358—H358 | 120.0 |
C308—N304—C307 | 112.7 (15) | C334—C335—H335 | 118.7 |
C305—N301—Zn31 | 122.9 (12) | C336—C335—C334 | 123 (3) |
C305—N301—Zn41 | 117.2 (15) | C336—C335—H335 | 118.7 |
C305—N301—Zn51 | 105 (3) | C1A—C6A—H6A | 119.4 |
C305—N301—Zn61 | 118 (3) | C5A—C6A—H6A | 119.4 |
C301—N301—Zn31 | 117.4 (13) | C5A—C6A—C1A | 121.1 (15) |
C301—N301—C305 | 119.1 (16) | C2A—C1A—C6A | 120.8 (14) |
C301—N301—Zn41 | 122.9 (15) | C2A—C1A—H1AA | 119.6 |
C301—N301—Zn51 | 127 (3) | C6A—C1A—H1AA | 119.6 |
C301—N301—Zn61 | 112 (3) | N311—C330—H330 | 120.0 |
C342—N314—C344 | 112.2 (17) | N311—C330—C331 | 120 (3) |
C365—N323—Zn36 | 126 (2) | N311—C330—Zn51iv | 66 (2) |
C365—N323—C366 | 117 (2) | C331—C330—H330 | 120.0 |
C365—N323—Zn46 | 120.6 (19) | C331—C330—Zn51iv | 173 (4) |
C366—N323—Zn36 | 117.7 (14) | N335—C402—C403 | 125 (3) |
C366—N323—Zn46 | 122.9 (14) | N335—C402—H402 | 117.6 |
C367—C363—C361 | 119 (2) | C403—C402—H402 | 117.6 |
C364—C363—C361 | 122.8 (17) | N335—C401—H401 | 118.7 |
C364—C363—C367 | 118 (2) | N335—C401—C400 | 123 (2) |
C319—N307—Zn33 | 126.6 (17) | C400—C401—H401 | 118.7 |
C319—N307—C323 | 118.5 (19) | C370—C371—C372 | 118 (3) |
C319—N307—Zn43 | 121.4 (17) | C370—C371—H371 | 121.2 |
C319—N307—Zn26 | 105 (3) | C372—C371—H371 | 121.2 |
C323—N307—Zn33 | 114.9 (14) | N324—C368—C369 | 121 (3) |
C323—N307—Zn43 | 120.1 (14) | N324—C368—H368 | 119.7 |
C323—N307—Zn26 | 136 (3) | C369—C368—H368 | 119.7 |
C336—N312—Zn34 | 125.5 (19) | O3A—C12A—C11A | 124 (2) |
C336—N312—Zn44 | 120.4 (19) | O3A—C12A—C7A | 116.2 (16) |
C332—N312—Zn34 | 117.7 (18) | C7A—C12A—C11A | 119.8 (19) |
C332—N312—C336 | 116 (3) | C334—C333—H333 | 119.8 |
C332—N312—Zn44 | 123.2 (19) | C332—C333—C334 | 120 (2) |
N327—C378—C375 | 115.1 (12) | C332—C333—H333 | 119.8 |
N326—C378—N327 | 127.4 (14) | N312—C336—C335 | 126 (3) |
N326—C378—C375 | 117.3 (13) | N312—C336—H336 | 117.1 |
C326—N308—C324 | 113.1 (18) | C335—C336—H336 | 117.1 |
C356—C357—C360 | 123 (2) | C399—C400—C401 | 119 (2) |
C356—C357—C358 | 115 (2) | C399—C400—H400 | 120.3 |
C358—C357—C360 | 121 (2) | C401—C400—H400 | 120.3 |
C354—N318—Zn35 | 120.9 (12) | C327—C331—C330 | 120 (3) |
C354—N318—C350 | 118.2 (16) | C327—C331—H331 | 120.1 |
C354—N318—Zn45 | 122.1 (12) | C330—C331—H331 | 120.1 |
C350—N318—Zn35 | 120.2 (12) | C12A—C11A—H11A | 119.9 |
C350—N318—Zn45 | 118.7 (12) | C10A—C11A—C12A | 120 (2) |
Zn31iv—N311—Zn51iv | 39 (2) | C10A—C11A—H11A | 119.9 |
C329—N311—Zn31iv | 116 (2) | C4A—C5A—C13A | 120.4 (15) |
C329—N311—C330 | 121 (2) | C6A—C5A—C4A | 118.0 (13) |
C329—N311—Zn41iv | 133 (2) | C6A—C5A—C13A | 121.4 (16) |
C329—N311—Zn51iv | 155 (3) | N312—C332—C333 | 124 (2) |
C330—N311—Zn31iv | 122.1 (19) | N312—C332—H332 | 118.2 |
C330—N311—Zn41iv | 105.0 (19) | C333—C332—H332 | 118.2 |
C330—N311—Zn51iv | 83 (3) | N307—C323—H323 | 118.4 |
Zn41iv—N311—Zn51iv | 22 (2) | N307—C323—C322 | 123 (2) |
C405—C406—C398 | 124.4 (16) | C322—C323—H323 | 118.4 |
C405—C406—C407 | 115.7 (18) | O2A—C14A—H14A | 109.5 |
C407—C406—C398 | 120 (2) | O2A—C14A—H14B | 109.5 |
C340—C339—C342 | 120.1 (15) | O2A—C14A—H14C | 109.5 |
C340—C339—C338 | 116.6 (16) | H14A—C14A—H14B | 109.5 |
C338—C339—C342 | 123.3 (17) | H14A—C14A—H14C | 109.5 |
C406—C405—H405 | 118.1 | H14B—C14A—H14C | 109.5 |
C406—C405—C404 | 123.8 (19) | C12A—C7A—C4A | 120.7 (17) |
C404—C405—H405 | 118.1 | C8A—C7A—C4A | 120.4 (17) |
N321—C360—C357 | 116 (2) | C8A—C7A—C12A | 118.8 (17) |
N320—C360—N321 | 126.4 (19) | C8A—C9A—H9A | 120.7 |
N320—C360—C357 | 117.5 (18) | C10A—C9A—H9A | 120.7 |
N316—C344—N314 | 127.3 (16) | C10A—C9A—C8A | 118.7 (19) |
N316—C344—C352 | 119.8 (16) | O2A—C8A—C7A | 115.8 (16) |
N314—C344—C352 | 112.8 (16) | O2A—C8A—C9A | 122.4 (19) |
C314—N306—Zn33 | 122.1 (14) | C7A—C8A—C9A | 121.8 (18) |
C314—N306—C318 | 116.4 (17) | C321—C322—H322 | 121.1 |
C314—N306—Zn43 | 126.0 (14) | C323—C322—C321 | 118 (3) |
C314—N306—Zn26 | 124 (3) | C323—C322—H322 | 121.1 |
C318—N306—Zn33 | 121.1 (14) | O1A—C13A—C5A | 112.9 (17) |
C318—N306—Zn43 | 116.7 (14) | O1A—C13A—H13A | 109.0 |
C318—N306—Zn26 | 111 (3) | O1A—C13A—H13B | 109.0 |
N302—C306—N303 | 127.5 (16) | C5A—C13A—H13A | 109.0 |
N302—C306—C303 | 118.1 (14) | C5A—C13A—H13B | 109.0 |
N303—C306—C303 | 114.4 (13) | H13A—C13A—H13B | 107.8 |
C384—C385—H385 | 119.2 | N336i—Zn48—I416 | 105.6 (9) |
C381—C385—H385 | 119.2 | N336i—Zn48—I415 | 107.8 (10) |
C381—C385—C384 | 121.7 (15) | N329—Zn48—N336i | 93.8 (9) |
C347—N317—Zn36v | 123.7 (12) | N329—Zn48—I416 | 113.8 (9) |
C347—N317—C348 | 114.9 (16) | N329—Zn48—I415 | 103.2 (10) |
C347—N317—Zn46v | 119.4 (13) | I415—Zn48—I416 | 127.5 (9) |
C347—N317—Zn56 | 108 (2) | N323—Zn46—I412 | 107.9 (8) |
C348—N317—Zn36v | 121.3 (13) | N323—Zn46—I411 | 107.7 (8) |
C348—N317—Zn46v | 125.4 (13) | N317ii—Zn46—N323 | 103.7 (10) |
C348—N317—Zn56 | 126 (2) | N317ii—Zn46—I412 | 101.6 (7) |
N330—C390—H390 | 117.3 | N317ii—Zn46—I411 | 111.1 (9) |
N330—C390—C389 | 125.4 (18) | I411—Zn46—I412 | 123.2 (7) |
C389—C390—H390 | 117.3 | N331—Zn49—I418 | 102.3 (8) |
N321—C361—N322 | 123.3 (18) | N331—Zn49—I417 | 111.2 (8) |
N321—C361—C363 | 117 (2) | N330—Zn49—N331 | 102.2 (7) |
N322—C361—C363 | 120.0 (17) | N330—Zn49—I418 | 106.2 (7) |
C325—N310—C326 | 115.2 (19) | N330—Zn49—I417 | 108.5 (8) |
C402—N335—Zn32vi | 127.8 (18) | I417—Zn49—I418 | 124.2 (6) |
C402—N335—Zn42vi | 117.8 (19) | N307—Zn43—I406 | 106.4 (8) |
C401—N335—Zn32vi | 115.6 (18) | N307—Zn43—I405 | 108.1 (9) |
C401—N335—C402 | 116 (2) | N306—Zn43—N307 | 101.1 (8) |
C401—N335—Zn42vi | 125.8 (19) | N306—Zn43—I406 | 104.5 (7) |
N315—C342—N314 | 126.4 (16) | N306—Zn43—I405 | 108.6 (9) |
N315—C342—C339 | 119.7 (15) | I405—Zn43—I406 | 125.6 (7) |
N314—C342—C339 | 113.8 (16) | N319—Zn45—N318 | 98.4 (7) |
C376—C375—C378 | 120.0 (14) | N319—Zn45—I410 | 105.2 (7) |
C376—C375—C374 | 117.7 (14) | N319—Zn45—I409 | 109.1 (7) |
C374—C375—C378 | 122.3 (14) | N318—Zn45—I410 | 108.3 (7) |
N336—C404—C405 | 120 (2) | N318—Zn45—I409 | 104.4 (8) |
N336—C404—H404 | 120.0 | I409—Zn45—I410 | 127.7 (4) |
C405—C404—H404 | 120.0 | N305—Zn42—I404 | 113.7 (9) |
C304—C303—C306 | 121.8 (16) | N305—Zn42—I403 | 99.9 (9) |
C302—C303—C306 | 120.3 (15) | N335iii—Zn42—N305 | 102.7 (10) |
C302—C303—C304 | 117.9 (17) | N335iii—Zn42—I404 | 112.7 (10) |
N302—C308—C316 | 117.8 (15) | N335iii—Zn42—I403 | 102.3 (11) |
N304—C308—N302 | 124.9 (16) | I403—Zn42—I404 | 123.0 (8) |
N304—C308—C316 | 117.3 (16) | N301—Zn41—I401 | 98.4 (9) |
N309—C324—N308 | 125 (2) | N301—Zn41—I402 | 111.7 (12) |
N309—C324—C321 | 119 (2) | N311i—Zn41—N301 | 98.7 (10) |
N308—C324—C321 | 116.6 (17) | N311i—Zn41—I401 | 98.2 (12) |
C389—C388—C380 | 118.4 (15) | N311i—Zn41—I402 | 116.0 (13) |
C387—C388—C380 | 122.0 (15) | I401—Zn41—I402 | 128.9 (11) |
C387—C388—C389 | 119.3 (16) | N317—Zn56—I512 | 89 (2) |
C372—N324—Zn37 | 120 (2) | N317—Zn56—I511 | 134 (3) |
C372—N324—C368 | 119 (3) | I511—Zn56—I512 | 128 (3) |
C372—N324—Zn47 | 107 (2) | N313—Zn44—I407 | 103.5 (8) |
C372—N324—Zn57 | 129 (3) | N313—Zn44—I408 | 111.5 (9) |
C368—N324—Zn37 | 120.5 (18) | N312—Zn44—N313 | 103.3 (10) |
C368—N324—Zn47 | 133.6 (18) | N312—Zn44—I407 | 104.8 (9) |
C368—N324—Zn57 | 112 (3) | N312—Zn44—I408 | 108.6 (9) |
N309—C325—C327 | 117 (2) | I407—Zn44—I408 | 123.2 (8) |
N310—C325—N309 | 125.6 (18) | N301—Zn51—N311i | 84 (3) |
N310—C325—C327 | 117 (2) | N301—Zn51—C330i | 97 (4) |
N331—C395—H395 | 119.4 | N301—Zn51—I502 | 117 (4) |
N331—C395—C394 | 121 (2) | N301—Zn51—I501 | 92 (3) |
C394—C395—H395 | 119.4 | N311i—Zn51—C330i | 30.7 (17) |
N329—C384—C385 | 121.6 (17) | N311i—Zn51—I502 | 138 (5) |
N329—C384—H384 | 119.2 | N311i—Zn51—I501 | 88 (3) |
C385—C384—H384 | 119.2 | I502—Zn51—I501 | 124 (5) |
N303—C307—N304 | 126.9 (15) | N306—Zn26—N307 | 70 (3) |
N303—C307—C309 | 114.5 (14) | I20—Zn26—N307 | 99 (5) |
N304—C307—C309 | 118.2 (15) | I20—Zn26—N306 | 95 (5) |
N317—C347—H347 | 117.7 | I20—Zn26—I36 | 134 (6) |
N317—C347—C346 | 124.6 (16) | I36—Zn26—N307 | 120 (4) |
C346—C347—H347 | 117.7 | I36—Zn26—N306 | 119 (5) |
C395—C394—H394 | 120.3 | N319—Zn55—I509 | 85 (4) |
C393—C394—C395 | 119.4 (18) | N319—Zn55—I510 | 136 (5) |
C393—C394—H394 | 120.3 | I510—Zn55—I509 | 139 (3) |
C385—C381—C379 | 121.5 (16) | C11A—C10A—C9A | 120.8 (19) |
C382—C381—C385 | 117.2 (15) | C11A—C10A—H10A | 119.6 |
C382—C381—C379 | 121.3 (15) | C9A—C10A—H10A | 119.6 |
N325—C373—H373 | 117.0 | N325—Zn47—N324 | 102.3 (9) |
N325—C373—C374 | 126.0 (16) | N325—Zn47—I413 | 102.5 (8) |
C374—C373—H373 | 117.0 | N325—Zn47—I414 | 111.0 (9) |
C317—C316—C308 | 122.4 (16) | N324—Zn47—I413 | 98.1 (9) |
C317—C316—C315 | 117.3 (18) | N324—Zn47—I414 | 122.4 (9) |
C315—C316—C308 | 120.3 (17) | I414—Zn47—I413 | 117.8 (9) |
C348—C349—H349 | 119.7 | N325—Zn57—I513 | 112 (3) |
C348—C349—C345 | 120.7 (17) | N325—Zn57—I514 | 94 (3) |
C345—C349—H349 | 119.7 | N324—Zn57—N325 | 98 (4) |
C303—C304—H304 | 120.6 | N324—Zn57—I513 | 117 (4) |
C303—C304—C305 | 118.8 (18) | N324—Zn57—I514 | 95 (3) |
C305—C304—H304 | 120.6 | I513—Zn57—I514 | 135 (5) |
C339—C340—H340 | 118.8 | O3A—C15A—H15A | 109.5 |
C339—C340—C341 | 122.4 (19) | O3A—C15A—H15B | 109.5 |
C341—C340—H340 | 118.8 | O3A—C15A—H15C | 109.5 |
N317—C348—H348 | 117.7 | H15A—C15A—H15B | 109.5 |
C349—C348—N317 | 124.6 (19) | H15A—C15A—H15C | 109.5 |
C349—C348—H348 | 117.7 | H15B—C15A—H15C | 109.5 |
C351—C352—C344 | 120.6 (15) | N301—Zn61—I601 | 132 (5) |
C351—C352—C353 | 120.9 (16) | N301—Zn61—I602 | 92 (4) |
C353—C352—C344 | 118.6 (16) | I602—Zn61—I601 | 120 (4) |
N319—C355—H355 | 118.1 | H80A—C808—H80B | 108.0 |
N319—C355—C356 | 124 (2) | C807—C808—H80A | 109.3 |
C356—C355—H355 | 118.1 | C807—C808—H80B | 109.3 |
C394—C393—C396 | 121.9 (16) | C809—C808—H80A | 109.3 |
C394—C393—C392 | 119 (2) | C809—C808—H80B | 109.3 |
C392—C393—C396 | 119 (2) | C809—C808—C807 | 111 (2) |
N323—C365—H365 | 118.9 | C808—C807—H80C | 109.4 |
N323—C365—C364 | 122 (3) | C808—C807—H80D | 109.4 |
C364—C365—H365 | 118.9 | H80C—C807—H80D | 108.0 |
N328—C380—N326 | 124.8 (14) | C812—C807—C808 | 111.3 (19) |
N328—C380—C388 | 118.7 (13) | C812—C807—H80C | 109.4 |
N326—C380—C388 | 116.4 (14) | C812—C807—H80D | 109.4 |
C310—C309—C307 | 119.8 (15) | C807—C812—H81A | 109.1 |
C310—C309—C313 | 118.0 (17) | C807—C812—H81B | 109.1 |
C313—C309—C307 | 122.2 (17) | H81A—C812—H81B | 107.9 |
C316—C317—H317 | 120.5 | C811—C812—C807 | 112.3 (19) |
C318—C317—C316 | 119.0 (18) | C811—C812—H81A | 109.1 |
C318—C317—H317 | 120.5 | C811—C812—H81B | 109.1 |
C12A—O3A—C15A | 117 (2) | C812—C811—H81C | 109.2 |
C349—C345—C343 | 123.0 (15) | C812—C811—H81D | 109.2 |
C346—C345—C349 | 113.8 (16) | C812—C811—C810 | 111.9 (19) |
C346—C345—C343 | 123.2 (17) | H81C—C811—H81D | 107.9 |
C320—C321—C324 | 122.4 (18) | C810—C811—H81C | 109.2 |
C320—C321—C322 | 116 (2) | C810—C811—H81D | 109.2 |
C322—C321—C324 | 121 (2) | C811—C810—H81E | 109.1 |
C357—C356—C355 | 121 (2) | C811—C810—H81F | 109.1 |
C357—C356—H356 | 119.7 | H81E—C810—H81F | 107.9 |
C355—C356—H356 | 119.7 | C809—C810—C811 | 112 (2) |
N327—C379—C381 | 117.9 (14) | C809—C810—H81E | 109.1 |
N328—C379—N327 | 122.8 (14) | C809—C810—H81F | 109.1 |
N328—C379—C381 | 119.0 (15) | C808—C809—H80E | 109.1 |
C328—C327—C325 | 124 (2) | C808—C809—H80F | 109.1 |
C328—C327—C331 | 115 (2) | C810—C809—C808 | 112.3 (19) |
C331—C327—C325 | 121 (3) | C810—C809—H80E | 109.1 |
N301—C305—C304 | 122.4 (18) | C810—C809—H80F | 109.1 |
N301—C305—H305 | 118.8 | H80E—C809—H80F | 107.9 |
C304—C305—H305 | 118.8 | H80G—C806—H80H | 108.1 |
N318—C354—H354 | 118.8 | C805—C806—H80G | 109.5 |
N318—C354—C353 | 122.4 (17) | C805—C806—H80H | 109.5 |
C353—C354—H354 | 118.8 | C805—C806—C801 | 111 (2) |
C375—C376—H376 | 120.3 | C801—C806—H80G | 109.5 |
C377—C376—C375 | 119.4 (16) | C801—C806—H80H | 109.5 |
C377—C376—H376 | 120.3 | C806—C805—H80I | 109.3 |
C327—C328—H328 | 117.1 | C806—C805—H80J | 109.3 |
C327—C328—C329 | 126 (2) | C806—C805—C804 | 111.5 (19) |
C329—C328—H328 | 117.1 | H80I—C805—H80J | 108.0 |
C13A—O1A—H1A | 109.5 | C804—C805—H80I | 109.3 |
C303—C302—H302 | 120.0 | C804—C805—H80J | 109.3 |
C303—C302—C301 | 120.0 (16) | C805—C804—H80K | 109.5 |
C301—C302—H302 | 120.0 | C805—C804—H80L | 109.5 |
N313—C341—C340 | 117.8 (19) | H80K—C804—H80L | 108.1 |
N313—C341—H341 | 121.1 | C803—C804—C805 | 110.9 (19) |
C340—C341—H341 | 121.1 | C803—C804—H80K | 109.5 |
C8A—O2A—C14A | 116 (2) | C803—C804—H80L | 109.5 |
N323—C366—H366 | 117.4 | C804—C803—H80M | 109.7 |
N323—C366—C367 | 125.1 (19) | C804—C803—H80N | 109.7 |
C367—C366—H366 | 117.4 | C804—C803—C802 | 109.9 (19) |
C369—C370—C362 | 122 (2) | H80M—C803—H80N | 108.2 |
C369—C370—C371 | 119 (3) | C802—C803—H80M | 109.7 |
C371—C370—C362 | 120 (2) | C802—C803—H80N | 109.7 |
N320—C362—C370 | 118 (2) | C803—C802—H80O | 109.5 |
N322—C362—N320 | 128 (3) | C803—C802—H80P | 109.5 |
N322—C362—C370 | 115 (2) | C803—C802—C801 | 110.6 (18) |
N306—C314—H314 | 117.7 | H80O—C802—H80P | 108.1 |
N306—C314—C315 | 125 (2) | C801—C802—H80O | 109.5 |
C315—C314—H314 | 117.7 | C801—C802—H80P | 109.5 |
N308—C326—N310 | 127 (2) | C806—C801—C802 | 110.7 (19) |
N308—C326—C334 | 117 (2) | C806—C801—H80Q | 109.5 |
N310—C326—C334 | 116.3 (19) | C806—C801—H80R | 109.5 |
C321—C320—H320 | 118.2 | C802—C801—H80Q | 109.5 |
C321—C320—C319 | 124 (2) | C802—C801—H80R | 109.5 |
C319—C320—H320 | 118.2 | H80Q—C801—H80R | 108.1 |
N307—C319—C320 | 120 (2) | | |
| | | |
Zn38iv—N336—C404—C405 | 173.1 (13) | C317—C316—C315—C314 | 0 (4) |
Zn38iv—N336—C408—C407 | −174.2 (17) | O3A—C12A—C11A—C10A | −180 (2) |
Zn38—N329—C384—C385 | 178 (2) | O3A—C12A—C7A—C4A | 2 (3) |
Zn38—N329—C383—C382 | −179 (2) | O3A—C12A—C7A—C8A | 179.5 (19) |
Zn39—N331—C395—C394 | 178.7 (14) | C345—C349—C348—N317 | 4 (4) |
Zn39—N331—C391—C392 | 177 (2) | C321—C320—C319—N307 | −3 (4) |
Zn39—N330—C390—C389 | −175 (2) | C356—C357—C360—N321 | −3 (3) |
Zn39—N330—C386—C387 | 176 (2) | C356—C357—C360—N320 | −178.8 (19) |
Zn36—N323—C365—C364 | 175.4 (15) | C356—C357—C358—C359 | −4 (4) |
Zn36—N323—C366—C367 | −175.4 (18) | C379—N327—C378—N326 | 2 (3) |
Zn36v—N317—C347—C346 | −173 (2) | C379—N327—C378—C375 | −172.5 (18) |
Zn36v—N317—C348—C349 | 172 (2) | C379—N328—C380—N326 | 2 (3) |
Zn35—N319—C355—C356 | 172.0 (14) | C379—N328—C380—C388 | −174 (2) |
Zn35—N319—C359—C358 | −172 (2) | C379—C381—C382—C383 | 179 (2) |
Zn35—N318—C354—C353 | −173 (2) | C327—C328—C329—N311 | 0 (3) |
Zn35—N318—C350—C351 | 172 (3) | C305—N301—C301—C302 | −3 (5) |
Zn33—N307—C319—C320 | 178.8 (17) | C354—N318—C350—C351 | 2 (5) |
Zn33—N307—C323—C322 | −174 (3) | C376—C375—C374—C373 | 2 (3) |
Zn33—N306—C314—C315 | 177 (2) | C328—C327—C331—C330 | 0 (4) |
Zn33—N306—C318—C317 | −176 (2) | C302—C303—C304—C305 | −2 (4) |
Zn34—N313—C341—C340 | 178 (2) | C341—N313—C337—C338 | 3 (4) |
Zn34—N313—C337—C338 | −180 (2) | C366—N323—C365—C364 | −8 (3) |
Zn34—N312—C336—C335 | 170 (3) | C370—C369—C368—N324 | −1 (4) |
Zn34—N312—C332—C333 | −177 (3) | C362—N320—C360—N321 | −2 (3) |
Zn37—N325—C373—C374 | −177.6 (19) | C362—N320—C360—C357 | 173.3 (17) |
Zn37—N325—C377—C376 | −178 (2) | C362—N322—C361—N321 | 2 (2) |
Zn37—N324—C372—C371 | 178 (2) | C362—N322—C361—C363 | −177.5 (17) |
Zn37—N324—C368—C369 | −178.6 (19) | C362—C370—C369—C368 | 178 (2) |
Zn32—N305—C312—C313 | 178.2 (19) | C362—C370—C371—C372 | −178 (2) |
Zn32—N305—C311—C310 | −180 (100) | C314—N306—C318—C317 | −3 (4) |
Zn32vi—N335—C402—C403 | −173 (3) | C326—N308—C324—N309 | −3 (3) |
Zn32vi—N335—C401—C400 | 175 (3) | C326—N308—C324—C321 | 176.1 (18) |
Zn31—N301—C305—C304 | −168 (2) | C326—N310—C325—N309 | −1 (3) |
Zn31—N301—C301—C302 | 169 (2) | C326—N310—C325—C327 | −174.2 (18) |
Zn31iv—N311—C329—C328 | −174.1 (14) | C326—C334—C335—C336 | 179 (3) |
Zn31iv—N311—C330—C331 | 174 (2) | C326—C334—C333—C332 | 175 (3) |
N332—C398—N334—C397 | −1 (2) | C320—C321—C322—C323 | 3 (5) |
N332—C398—C406—C405 | 10 (2) | C319—N307—C323—C322 | 5 (6) |
N332—C398—C406—C407 | −167.6 (16) | C334—C335—C336—N312 | 6 (6) |
N332—C396—N333—C397 | −3 (3) | C334—C333—C332—N312 | 8 (6) |
N332—C396—C393—C394 | 23 (2) | C399—C403—C402—N335 | 0 (5) |
N332—C396—C393—C392 | −150 (2) | C346—C345—C343—N315 | 0 (4) |
N327—C378—C375—C376 | 165 (2) | C346—C345—C343—N316 | −178 (2) |
N327—C378—C375—C374 | −13 (3) | C374—C375—C376—C377 | 2 (4) |
N336—C408—C407—C406 | 1 (3) | C367—C363—C361—N321 | 174.3 (16) |
N326—C378—C375—C376 | −10 (3) | C367—C363—C361—N322 | −6 (3) |
N326—C378—C375—C374 | 172 (2) | C367—C363—C364—C365 | 7 (3) |
N302—C306—C303—C304 | 2 (3) | C377—N325—C373—C374 | 5 (4) |
N302—C306—C303—C302 | −176 (2) | C337—N313—C341—C340 | −4 (4) |
N302—C308—C316—C317 | −179 (2) | C397—C399—C403—C402 | −178 (3) |
N302—C308—C316—C315 | 5 (3) | C397—C399—C400—C401 | 179 (3) |
N303—C306—C303—C304 | −179 (2) | C389—C388—C380—N328 | −12 (3) |
N303—C306—C303—C302 | 3 (3) | C389—C388—C380—N326 | 171 (2) |
N303—C307—C309—C310 | 11 (3) | C389—C388—C387—C386 | 3 (4) |
N303—C307—C309—C313 | −170 (2) | C343—N315—C342—N314 | 2 (4) |
N319—C355—C356—C357 | −2 (3) | C343—N315—C342—C339 | −174 (2) |
N319—C359—C358—C357 | 1 (4) | C343—N316—C344—N314 | 0 (3) |
C398—N332—C396—N333 | −1 (2) | C343—N316—C344—C352 | 178 (2) |
C398—N332—C396—C393 | 177.2 (14) | C343—C345—C346—C347 | 178 (3) |
C398—N334—C397—N333 | −3 (2) | C312—N305—C311—C310 | 2 (4) |
C398—N334—C397—C399 | −180.0 (15) | C351—C352—C353—C354 | −2 (4) |
C398—C406—C405—C404 | −174.7 (16) | C383—N329—C384—C385 | −4 (4) |
C398—C406—C407—C408 | 174.1 (18) | C353—C352—C351—C350 | 2 (5) |
N331—C395—C394—C393 | 1 (3) | C364—C363—C361—N321 | −1 (3) |
N331—C391—C392—C393 | 7 (5) | C364—C363—C361—N322 | 178.2 (17) |
N334—C398—C406—C405 | −167.6 (17) | C364—C363—C367—C366 | −7 (3) |
N334—C398—C406—C407 | 14 (2) | C315—C316—C317—C318 | 0 (4) |
N329—C383—C382—C381 | 0 (4) | C311—N305—C312—C313 | −4 (4) |
N330—C390—C389—C388 | 3 (4) | C318—N306—C314—C315 | 3 (4) |
N325—C373—C374—C375 | −5 (4) | C3A—C2A—C1A—C6A | 1 (4) |
N313—C337—C338—C339 | 1 (4) | C3A—C4A—C5A—C6A | −3 (4) |
N309—C324—C321—C320 | −16 (3) | C3A—C4A—C5A—C13A | −178 (3) |
N309—C324—C321—C322 | 162 (2) | C3A—C4A—C7A—C12A | 107 (2) |
N309—C325—C327—C328 | −6 (3) | C3A—C4A—C7A—C8A | −70 (3) |
N309—C325—C327—C331 | 168 (2) | C301—N301—C305—C304 | 4 (4) |
N316—C344—C352—C351 | −169 (3) | C338—C339—C342—N315 | 6 (4) |
N316—C344—C352—C353 | 11 (4) | C338—C339—C342—N314 | −170 (2) |
N305—C312—C313—C309 | 5 (4) | C338—C339—C340—C341 | 0 (4) |
N305—C311—C310—C309 | −1 (5) | C382—C381—C379—N327 | 6 (3) |
C396—N332—C398—N334 | 3 (2) | C382—C381—C379—N328 | −179 (2) |
C396—N332—C398—C406 | −174.6 (13) | C310—C309—C313—C312 | −4 (4) |
C396—N333—C397—N334 | 5 (3) | C408—N336—C404—C405 | −3 (3) |
C396—N333—C397—C399 | −178.1 (16) | C350—N318—C354—C353 | −3 (4) |
C396—C393—C392—C391 | 173 (3) | C407—C406—C405—C404 | 3 (3) |
N333—C396—C393—C394 | −158.3 (18) | C387—C388—C380—N328 | 173 (2) |
N333—C396—C393—C392 | 28 (3) | C387—C388—C380—N326 | −3 (3) |
N304—C308—C316—C317 | 0 (3) | C387—C388—C389—C390 | −3 (3) |
N304—C308—C316—C315 | −177 (2) | C329—N311—C330—C331 | 3 (5) |
N304—C307—C309—C310 | −177 (2) | C329—N311—C330—Zn51iv | −174 (3) |
N304—C307—C309—C313 | 3 (4) | C386—N330—C390—C389 | −3 (4) |
N314—C344—C352—C351 | 10 (3) | C372—N324—C368—C369 | 3 (4) |
N314—C344—C352—C353 | −170 (2) | C2A—C3A—C4A—C5A | 2 (4) |
N323—C365—C364—C363 | 1 (3) | C2A—C3A—C4A—C7A | −178 (2) |
N323—C366—C367—C363 | 0 (3) | C369—C370—C362—N320 | −20 (3) |
N307—C323—C322—C321 | −7 (6) | C369—C370—C362—N322 | 155 (2) |
C378—N327—C379—N328 | 1 (3) | C369—C370—C371—C372 | 0 (4) |
C378—N327—C379—C381 | 175.1 (19) | C4A—C3A—C2A—C1A | −1 (4) |
C378—N326—C380—N328 | 0 (3) | C4A—C5A—C13A—O1A | −157 (2) |
C378—N326—C380—C388 | 176.7 (19) | C4A—C7A—C8A—O2A | −4 (3) |
C378—C375—C376—C377 | −176 (2) | C4A—C7A—C8A—C9A | 178 (2) |
C378—C375—C374—C373 | 180 (2) | C313—C309—C310—C311 | 3 (4) |
N308—C324—C321—C320 | 165 (2) | C403—C399—C397—N334 | −17 (3) |
N308—C324—C321—C322 | −17 (3) | C403—C399—C397—N333 | 166 (2) |
N308—C326—C334—C335 | −169 (3) | C403—C399—C400—C401 | 3 (4) |
N308—C326—C334—C333 | 12 (4) | C391—N331—C395—C394 | 5 (3) |
N318—C354—C353—C352 | 3 (4) | C359—N319—C355—C356 | −1 (3) |
N311—C330—C331—C327 | −2 (5) | C359—N319—Zn55—I509 | −170 (2) |
C406—C398—N334—C397 | 176.3 (14) | C359—N319—Zn55—I510 | 9 (6) |
C406—C405—C404—N336 | 0 (3) | C358—C357—C360—N321 | 179 (2) |
C339—C340—C341—N313 | 3 (4) | C358—C357—C360—N320 | 3 (3) |
C405—C406—C407—C408 | −4 (3) | C358—C357—C356—C355 | 4 (3) |
C360—N321—C361—N322 | −2 (2) | C335—C334—C333—C332 | −4 (5) |
C360—N321—C361—C363 | 177.9 (14) | C6A—C5A—C13A—O1A | 28 (4) |
C360—N320—C362—N322 | 2 (3) | C1A—C6A—C5A—C4A | 4 (4) |
C360—N320—C362—C370 | 176.5 (17) | C1A—C6A—C5A—C13A | 179 (3) |
C360—C357—C356—C355 | −173.6 (18) | C330—N311—C329—C328 | −2 (3) |
C360—C357—C358—C359 | 174 (2) | C402—N335—C401—C400 | 0 (5) |
C344—N316—C343—N315 | −3 (4) | C401—N335—C402—C403 | 1 (5) |
C344—N316—C343—C345 | 175 (2) | C371—C370—C362—N320 | 158 (2) |
C344—N314—C342—N315 | −4 (4) | C371—C370—C362—N322 | −26 (3) |
C344—N314—C342—C339 | 172 (2) | C371—C370—C369—C368 | 0 (4) |
C344—C352—C351—C350 | −178 (3) | C368—N324—C372—C371 | −3 (4) |
C344—C352—C353—C354 | 178 (2) | C12A—C11A—C10A—C9A | −1 (3) |
N306—C314—C315—C316 | −2 (4) | C12A—C7A—C8A—O2A | 179.3 (17) |
C306—N302—C308—N304 | −2 (3) | C12A—C7A—C8A—C9A | 1 (3) |
C306—N302—C308—C316 | 177 (2) | C333—C334—C335—C336 | −2 (5) |
C306—N303—C307—N304 | −3 (3) | C336—N312—C332—C333 | −4 (5) |
C306—N303—C307—C309 | 168.9 (19) | C400—C399—C397—N334 | 168 (2) |
C306—C303—C304—C305 | −180 (2) | C400—C399—C397—N333 | −10 (3) |
C306—C303—C302—C301 | −179 (3) | C400—C399—C403—C402 | −2 (4) |
C385—C381—C379—N327 | −175 (2) | C331—C327—C328—C329 | 0 (4) |
C385—C381—C379—N328 | 0 (3) | C11A—C12A—C7A—C4A | −177.1 (19) |
C385—C381—C382—C383 | 0 (4) | C11A—C12A—C7A—C8A | 0 (2) |
N317—C347—C346—C345 | −1 (5) | C5A—C4A—C7A—C12A | −73 (3) |
C390—N330—C386—C387 | 4 (4) | C5A—C4A—C7A—C8A | 110 (2) |
C361—N321—C360—N320 | 2 (2) | C5A—C6A—C1A—C2A | −2 (4) |
C361—N321—C360—C357 | −173.5 (15) | C332—N312—C336—C335 | −2 (6) |
C361—N322—C362—N320 | −2 (3) | C323—N307—C319—C320 | 0 (4) |
C361—N322—C362—C370 | −176.8 (16) | C14A—O2A—C8A—C7A | −174 (2) |
C361—C363—C367—C366 | 177.0 (18) | C14A—O2A—C8A—C9A | 5 (3) |
C361—C363—C364—C365 | −177.2 (17) | C7A—C4A—C5A—C6A | 176 (2) |
N310—C325—C327—C328 | 168 (2) | C7A—C4A—C5A—C13A | 1 (4) |
N310—C325—C327—C331 | −19 (3) | C7A—C12A—C11A—C10A | −0.2 (18) |
N310—C326—C334—C335 | 10 (4) | C8A—C9A—C10A—C11A | 2 (3) |
N310—C326—C334—C333 | −169 (3) | C322—C321—C320—C319 | 1 (4) |
N335—C401—C400—C399 | −2 (5) | Zn48iv—N336—C404—C405 | 174.1 (13) |
C342—N315—C343—N316 | 2 (4) | Zn48iv—N336—C408—C407 | −175.0 (17) |
C342—N315—C343—C345 | −176 (2) | Zn48—N329—C384—C385 | 171 (2) |
C342—N314—C344—N316 | 3 (4) | Zn48—N329—C383—C382 | −172 (2) |
C342—N314—C344—C352 | −175 (2) | Zn46—N323—C365—C364 | 170.9 (16) |
C342—C339—C340—C341 | 180 (2) | Zn46—N323—C366—C367 | −171.0 (18) |
C342—C339—C338—C337 | 178 (2) | Zn46v—N317—C347—C346 | −170 (2) |
C375—C376—C377—N325 | −3 (4) | Zn46v—N317—C348—C349 | 168 (2) |
C404—N336—C408—C407 | 3 (3) | Zn49—N331—C395—C394 | 177.6 (14) |
C303—C304—C305—N301 | −2 (4) | Zn49—N331—C391—C392 | 179 (2) |
C303—C302—C301—N301 | −1 (5) | Zn49—N330—C390—C389 | −174 (2) |
C308—N302—C306—N303 | 0 (3) | Zn49—N330—C386—C387 | 176 (2) |
C308—N302—C306—C303 | 178.5 (18) | Zn43—N307—C319—C320 | −178.9 (18) |
C308—N304—C307—N303 | 2 (3) | Zn43—N307—C323—C322 | −176 (3) |
C308—N304—C307—C309 | −170 (2) | Zn43—N306—C314—C315 | 172 (2) |
C308—C316—C317—C318 | −177 (2) | Zn43—N306—C318—C317 | −173 (2) |
C308—C316—C315—C314 | 177 (2) | Zn45—N319—C355—C356 | 171.8 (14) |
C324—N309—C325—N310 | −3 (3) | Zn45—N319—C359—C358 | −171 (2) |
C324—N309—C325—C327 | 169.7 (17) | Zn45—N318—C354—C353 | −171 (2) |
C324—N308—C326—N310 | −2 (3) | Zn45—N318—C350—C351 | 171 (3) |
C324—N308—C326—C334 | 176.7 (18) | Zn42—N305—C312—C313 | 175 (2) |
C324—C321—C320—C319 | 179 (2) | Zn42—N305—C311—C310 | −177 (2) |
C324—C321—C322—C323 | −175 (3) | Zn42vi—N335—C402—C403 | 178 (3) |
C388—C387—C386—N330 | −4 (4) | Zn42vi—N335—C401—C400 | −176 (3) |
N324—C372—C371—C370 | 1 (4) | Zn41—N301—C305—C304 | 174 (2) |
C325—N309—C324—N308 | 6 (3) | Zn41—N301—C301—C302 | −172 (2) |
C325—N309—C324—C321 | −173.7 (17) | Zn41iv—N311—C329—C328 | −172.4 (16) |
C325—N310—C326—N308 | 4 (3) | Zn41iv—N311—C330—C331 | 176 (3) |
C325—N310—C326—C334 | −174.5 (18) | Zn56—N317—C347—C346 | −143 (3) |
C325—C327—C328—C329 | 174 (2) | Zn56—N317—C348—C349 | 135 (3) |
C325—C327—C331—C330 | −174 (3) | Zn44—N313—C341—C340 | 178.8 (19) |
C395—N331—C391—C392 | −9 (4) | Zn44—N313—C337—C338 | 180 (2) |
C395—C394—C393—C396 | −176.4 (17) | Zn44—N312—C336—C335 | 175 (3) |
C395—C394—C393—C392 | −3 (3) | Zn44—N312—C332—C333 | 179 (3) |
C384—N329—C383—C382 | 2 (4) | Zn51—N301—C305—C304 | 153 (3) |
C384—C385—C381—C379 | 180 (2) | Zn51—N301—C301—C302 | −145 (4) |
C384—C385—C381—C382 | −1 (4) | Zn51iv—N311—C329—C328 | −168 (7) |
C307—N303—C306—N302 | 2 (3) | Zn51iv—N311—C330—C331 | 177 (4) |
C307—N303—C306—C303 | −176.5 (18) | Zn26—N307—C319—C320 | 175 (3) |
C307—N304—C308—N302 | 1 (3) | Zn26—N307—C323—C322 | −168 (4) |
C307—N304—C308—C316 | −177 (2) | Zn26—N306—C314—C315 | 147 (4) |
C307—C309—C310—C311 | −178 (3) | Zn26—N306—C318—C317 | −151 (4) |
C307—C309—C313—C312 | 176 (2) | Zn55—N319—C355—C356 | −167 (6) |
C347—N317—C348—C349 | −5 (4) | Zn55—N319—C359—C358 | 174 (4) |
C394—C393—C392—C391 | −1 (4) | C10A—C9A—C8A—O2A | 180 (2) |
C381—C385—C384—N329 | 4 (4) | C10A—C9A—C8A—C7A | −2 (3) |
C373—N325—C377—C376 | 0 (4) | Zn47—N325—C373—C374 | −176 (2) |
C316—C317—C318—N306 | 1 (4) | Zn47—N325—C377—C376 | −180 (100) |
C349—C345—C346—C347 | 0 (4) | Zn47—N324—C372—C371 | 172 (2) |
C349—C345—C343—N315 | 179 (2) | Zn47—N324—C368—C369 | −169.8 (19) |
C349—C345—C343—N316 | 1 (4) | Zn57—N325—C373—C374 | −179 (4) |
C304—C303—C302—C301 | 3 (4) | Zn57—N325—C377—C376 | −177 (4) |
C340—C339—C342—N315 | −174 (2) | Zn57—N324—C372—C371 | −177 (4) |
C340—C339—C342—N314 | 10 (3) | Zn57—N324—C368—C369 | 178 (3) |
C340—C339—C338—C337 | −2 (4) | C15A—O3A—C12A—C11A | 3 (3) |
C348—N317—C347—C346 | 4 (4) | C15A—O3A—C12A—C7A | −176 (2) |
C348—C349—C345—C346 | −1 (4) | Zn61—N301—C305—C304 | −137 (4) |
C348—C349—C345—C343 | −180 (3) | Zn61—N301—C301—C302 | 140 (4) |
C352—C351—C350—N318 | −1 (5) | C808—C807—C812—C811 | −54 (5) |
C355—N319—C359—C358 | 2 (4) | C807—C808—C809—C810 | −54 (5) |
C355—N319—Zn55—I509 | −3 (7) | C807—C812—C811—C810 | 53 (5) |
C355—N319—Zn55—I510 | 176 (3) | C812—C811—C810—C809 | −52 (5) |
C393—C396—N333—C397 | 179.2 (15) | C811—C810—C809—C808 | 53 (5) |
C365—N323—C366—C367 | 7 (3) | C809—C808—C807—C812 | 55 (5) |
C380—N328—C379—N327 | −3 (3) | C806—C805—C804—C803 | 56 (4) |
C380—N328—C379—C381 | −177.0 (19) | C805—C806—C801—C802 | 56 (4) |
C380—N326—C378—N327 | −3 (3) | C805—C804—C803—C802 | −57 (4) |
C380—N326—C378—C375 | 171.7 (19) | C804—C803—C802—C801 | 58 (4) |
C380—C388—C389—C390 | −178 (2) | C803—C802—C801—C806 | −58 (4) |
C380—C388—C387—C386 | 178 (2) | C801—C806—C805—C804 | −55 (5) |
Symmetry codes: (i) x, −y+2, z−1/2; (ii) x, −y+1, z−1/2; (iii) x−1/2, −y+5/2, z−1/2; (iv) x, −y+2, z+1/2; (v) x, −y+1, z+1/2; (vi) x+1/2, −y+5/2, z+1/2. |
catena-[bis(mu-2,4,6-tri(pyridin-4-yl)-1,3,5-triazine)-hexachloro-tri-zinc (25_1_24b)
top Crystal data top C36H24I6N12Zn3 | F(000) = 5856 |
Mr = 1582.18 | Dx = 1.361 Mg m−3 |
Monoclinic, C2/c | Cu Kα radiation, λ = 1.54184 Å |
a = 34.4567 (17) Å | Cell parameters from 7111 reflections |
b = 15.0045 (4) Å | θ = 3.0–67.7° |
c = 30.444 (2) Å | µ = 20.13 mm−1 |
β = 101.219 (6)° | T = 100 K |
V = 15438.9 (14) Å3 | Block, colourless |
Z = 8 | 0.2 × 0.11 × 0.04 mm |
Data collection top Rigaku 007HF equipped with Varimax confocal mirrors and a UG2 goniometer and HyPix 6000HE detector diffractometer | 14055 independent reflections |
Radiation source: Rotating anode, Rigaku 007 HF | 8775 reflections with I > 2σ(I) |
Varimax focusing mirrors monochromator | Rint = 0.060 |
Detector resolution: 10 pixels mm-1 | θmax = 68.3°, θmin = 2.6° |
profile data from ω–scans | h = −41→35 |
Absorption correction: analytical CrysAlisPro 1.171.41.122a (Rigaku Oxford Diffraction, 2021) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. | k = −18→15 |
Tmin = 0.123, Tmax = 0.469 | l = −36→36 |
51251 measured reflections | |
Refinement top Refinement on F2 | Primary atom site location: dual |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.079 | H-atom parameters constrained |
wR(F2) = 0.277 | w = 1/[σ2(Fo2) + (0.1744P)2] where P = (Fo2 + 2Fc2)/3 |
S = 1.09 | (Δ/σ)max = 0.002 |
14055 reflections | Δρmax = 1.05 e Å−3 |
625 parameters | Δρmin = −0.73 e Å−3 |
27 restraints | |
Special details top Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. |
Refinement. No guests or solvent were identified from the electron density map, SQUEEZE has been applied to address the residual electron density within the pore. SQUEEZE analysis indicated one void with a volume of 892 Ang**3 and an electron count of 243. This is equivalent to 5.06 cyclohexane molecules or 1.87 BBA-8,12-OMe molecules. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
I304 | 0.47851 (18) | 0.3517 (5) | 0.3714 (2) | 0.195 (3) | 0.4304 |
I303 | 0.37809 (18) | 0.2688 (3) | 0.4388 (2) | 0.197 (3) | 0.4304 |
I502 | 0.1279 (5) | 0.2756 (13) | 0.0584 (6) | 0.080* | 0.0336 (15) |
I501 | 0.1676 (6) | 0.4677 (13) | −0.0341 (5) | 0.080* | 0.0336 (15) |
I305 | 0.26919 (14) | 0.7649 (3) | 0.71178 (13) | 0.1017 (9) | 0.4206 |
I306 | 0.37568 (17) | 0.8415 (3) | 0.80916 (17) | 0.1170 (12) | 0.4206 |
Zn32 | 0.41938 (13) | 0.3784 (3) | 0.40678 (19) | 0.078 (3) | 0.4304 |
Zn51 | 0.1422 (10) | 0.4335 (18) | 0.0365 (6) | 0.080* | 0.0336 (15) |
Zn33 | 0.32972 (17) | 0.8602 (4) | 0.7325 (2) | 0.0861 (19) | 0.4206 |
N304 | 0.31929 (19) | 0.6808 (4) | 0.2502 (3) | 0.085 (2) | |
N302 | 0.2803 (2) | 0.5520 (4) | 0.2263 (3) | 0.087 (2) | |
N309 | 0.4801 (2) | 0.7714 (5) | 0.5262 (2) | 0.087 (2) | |
N308 | 0.4279 (2) | 0.7231 (5) | 0.5609 (3) | 0.091 (2) | |
N307 | 0.4357 (3) | 0.4807 (5) | 0.4526 (3) | 0.089 (2) | |
N306 | 0.3801 (2) | 0.4502 (4) | 0.3592 (3) | 0.091 (2) | |
N303 | 0.2667 (2) | 0.6896 (4) | 0.1876 (3) | 0.092 (2) | |
N310 | 0.4620 (2) | 0.8568 (5) | 0.5847 (3) | 0.091 (2) | |
N311 | 0.5810 (3) | 1.0104 (5) | 0.5507 (4) | 0.108 (3) | |
C327 | 0.5172 (3) | 0.9012 (5) | 0.5513 (4) | 0.084 (3) | |
N301 | 0.1700 (2) | 0.4697 (4) | 0.1011 (3) | 0.111 (3) | |
N305 | 0.3132 (3) | 1.0053 (5) | 0.2226 (5) | 0.127 (4) | |
C320 | 0.4725 (3) | 0.6124 (5) | 0.4764 (3) | 0.083 (3) | |
H320 | 0.493242 | 0.652265 | 0.473538 | 0.099* | |
C321 | 0.4474 (3) | 0.6298 (6) | 0.5053 (3) | 0.080 (2) | |
C326 | 0.4342 (3) | 0.7966 (5) | 0.5867 (3) | 0.084 (2) | |
C319 | 0.4663 (3) | 0.5338 (6) | 0.4512 (3) | 0.088 (2) | |
H319 | 0.484451 | 0.517994 | 0.432729 | 0.106* | |
C325 | 0.4848 (3) | 0.8391 (5) | 0.5539 (3) | 0.083 (2) | |
C303 | 0.2301 (3) | 0.5587 (5) | 0.1601 (4) | 0.092 (3) | |
C306 | 0.2608 (3) | 0.6033 (5) | 0.1922 (3) | 0.094 (3) | |
C324 | 0.4522 (3) | 0.7140 (5) | 0.5322 (3) | 0.082 (2) | |
C307 | 0.2951 (3) | 0.7255 (5) | 0.2174 (4) | 0.093 (3) | |
N312 | 0.3582 (4) | 0.8419 (5) | 0.6794 (5) | 0.129 (4) | |
C308 | 0.3094 (2) | 0.5939 (4) | 0.2530 (3) | 0.082 (2) | |
C329 | 0.5661 (3) | 0.9626 (6) | 0.5151 (4) | 0.096 (3) | |
H329 | 0.577102 | 0.966941 | 0.488879 | 0.115* | |
C316 | 0.3346 (2) | 0.5423 (5) | 0.2902 (3) | 0.084 (2) | |
C328 | 0.5348 (3) | 0.9065 (6) | 0.5157 (4) | 0.098 (3) | |
H328 | 0.525240 | 0.870415 | 0.490222 | 0.117* | |
C314 | 0.3511 (3) | 0.4107 (5) | 0.3315 (4) | 0.108 (4) | |
H314 | 0.346336 | 0.349338 | 0.336130 | 0.130* | |
C309 | 0.3019 (3) | 0.8228 (5) | 0.2175 (4) | 0.094 (3) | |
C334 | 0.4082 (3) | 0.8119 (6) | 0.6190 (4) | 0.091 (3) | |
C305 | 0.1920 (3) | 0.4274 (6) | 0.1356 (4) | 0.118 (4) | |
H305 | 0.186668 | 0.366176 | 0.139853 | 0.142* | |
C315 | 0.3272 (3) | 0.4536 (5) | 0.2959 (4) | 0.108 (4) | |
H315 | 0.306603 | 0.423109 | 0.276352 | 0.130* | |
C323 | 0.4135 (5) | 0.4940 (8) | 0.4804 (6) | 0.129 (5) | |
H323 | 0.394370 | 0.450076 | 0.483463 | 0.155* | |
C304 | 0.2218 (3) | 0.4673 (5) | 0.1654 (4) | 0.110 (4) | |
H304 | 0.236777 | 0.434026 | 0.189378 | 0.132* | |
C301 | 0.1780 (3) | 0.5563 (7) | 0.0954 (4) | 0.120 (4) | |
H301 | 0.163677 | 0.586789 | 0.070060 | 0.144* | |
C310 | 0.2763 (3) | 0.8778 (6) | 0.1901 (5) | 0.119 (4) | |
H310 | 0.254277 | 0.855032 | 0.169509 | 0.143* | |
C322 | 0.4162 (4) | 0.5749 (8) | 0.5083 (4) | 0.117 (4) | |
H322 | 0.397705 | 0.588052 | 0.526863 | 0.141* | |
C311 | 0.2845 (4) | 0.9716 (7) | 0.1940 (6) | 0.129 (5) | |
H311 | 0.267751 | 1.010994 | 0.174408 | 0.155* | |
C312 | 0.3367 (4) | 0.9533 (7) | 0.2456 (7) | 0.147 (6) | |
H312 | 0.359417 | 0.978951 | 0.263992 | 0.176* | |
C318 | 0.3853 (4) | 0.5347 (7) | 0.3535 (5) | 0.143 (6) | |
H318 | 0.405169 | 0.564384 | 0.374307 | 0.171* | |
C302 | 0.2063 (3) | 0.6023 (6) | 0.1251 (4) | 0.124 (5) | |
H302 | 0.209434 | 0.664624 | 0.121309 | 0.148* | |
C317 | 0.3637 (4) | 0.5841 (6) | 0.3190 (5) | 0.134 (5) | |
H317 | 0.369198 | 0.645461 | 0.315559 | 0.161* | |
C331 | 0.5319 (4) | 0.9512 (11) | 0.5908 (6) | 0.153 (6) | |
H331 | 0.521158 | 0.948165 | 0.617214 | 0.183* | |
C332 | 0.3497 (6) | 0.7845 (10) | 0.6460 (7) | 0.155 (6) | |
H332 | 0.326091 | 0.750699 | 0.644233 | 0.186* | |
C313 | 0.3331 (3) | 0.8615 (6) | 0.2472 (5) | 0.121 (4) | |
H313 | 0.351252 | 0.826499 | 0.267675 | 0.145* | |
C335 | 0.4170 (4) | 0.8760 (9) | 0.6511 (7) | 0.140 (5) | |
H335 | 0.438776 | 0.915299 | 0.652290 | 0.168* | |
C336 | 0.3912 (5) | 0.8804 (12) | 0.6830 (7) | 0.150 (6) | |
H336 | 0.399881 | 0.915286 | 0.709069 | 0.180* | |
C333 | 0.3712 (4) | 0.7690 (7) | 0.6141 (5) | 0.121 (4) | |
H333 | 0.361819 | 0.730888 | 0.589394 | 0.145* | |
I302 | 0.11354 (5) | 0.26014 (5) | 0.08658 (8) | 0.1885 (10) | 0.9147 (18) |
Zn31 | 0.12906 (5) | 0.40607 (10) | 0.05330 (8) | 0.1225 (8) | 0.9147 (18) |
I301 | 0.15185 (4) | 0.42329 (15) | −0.02022 (7) | 0.1876 (9) | 0.9147 (18) |
I405 | 0.2577 (2) | 0.7778 (4) | 0.6923 (2) | 0.130 (2) | 0.3262 |
Zn43 | 0.3194 (4) | 0.8640 (10) | 0.7214 (5) | 0.182 (9) | 0.3262 |
I406 | 0.3615 (3) | 0.8312 (5) | 0.7992 (2) | 0.152 (4) | 0.3262 |
I404 | 0.47574 (7) | 0.3501 (2) | 0.36583 (6) | 0.0845 (6) | 0.5428 |
I403 | 0.38430 (8) | 0.26200 (16) | 0.44504 (9) | 0.0876 (5) | 0.5428 |
Zn42 | 0.41955 (15) | 0.3779 (3) | 0.40628 (14) | 0.107 (3) | 0.5428 |
I503 | 0.3577 (8) | 0.287 (2) | 0.4444 (9) | 0.080* | 0.0268 |
I504 | 0.4592 (8) | 0.325 (2) | 0.3862 (10) | 0.080* | 0.0268 |
Zn52 | 0.4027 (7) | 0.395 (3) | 0.4157 (6) | 0.080* | 0.0268 |
I505 | 0.2449 (2) | 0.7853 (6) | 0.6661 (3) | 0.172 (4) | 0.2532 |
I506 | 0.3444 (4) | 0.7984 (4) | 0.7778 (4) | 0.213 (5) | 0.2532 |
Zn53 | 0.3152 (4) | 0.8484 (10) | 0.7098 (10) | 0.162 (7) | 0.2532 |
I401 | 0.1529 (3) | 0.4161 (8) | 0.0113 (5) | 0.080* | 0.0517 (12) |
I402 | 0.1162 (4) | 0.2539 (9) | 0.1143 (4) | 0.080* | 0.0517 (12) |
Zn41 | 0.1314 (7) | 0.4007 (17) | 0.0882 (9) | 0.080* | 0.0517 (12) |
C330 | 0.5652 (5) | 1.0070 (12) | 0.5862 (6) | 0.160 (7) | |
H330 | 0.576258 | 1.043819 | 0.610870 | 0.193* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
I304 | 0.186 (5) | 0.130 (4) | 0.234 (6) | 0.089 (3) | −0.045 (4) | −0.026 (3) |
I303 | 0.227 (5) | 0.066 (2) | 0.233 (5) | −0.053 (2) | −0.117 (3) | 0.030 (2) |
I305 | 0.1212 (18) | 0.0458 (10) | 0.133 (2) | −0.0157 (10) | 0.0121 (15) | −0.0087 (13) |
I306 | 0.165 (2) | 0.0548 (12) | 0.1099 (15) | 0.0102 (13) | −0.0257 (14) | 0.0101 (10) |
Zn32 | 0.065 (3) | 0.043 (4) | 0.118 (5) | 0.005 (2) | 0.001 (3) | 0.012 (3) |
Zn33 | 0.107 (3) | 0.030 (3) | 0.112 (2) | 0.001 (2) | 0.000 (3) | 0.0009 (19) |
N304 | 0.080 (4) | 0.032 (3) | 0.125 (5) | 0.006 (3) | −0.025 (4) | −0.005 (3) |
N302 | 0.082 (4) | 0.035 (3) | 0.121 (5) | 0.008 (3) | −0.034 (4) | −0.006 (3) |
N309 | 0.087 (4) | 0.067 (4) | 0.089 (4) | −0.004 (3) | −0.025 (4) | −0.009 (4) |
N308 | 0.094 (5) | 0.058 (4) | 0.103 (5) | −0.013 (3) | −0.026 (5) | −0.007 (4) |
N307 | 0.096 (5) | 0.064 (4) | 0.095 (5) | −0.010 (4) | −0.016 (4) | −0.006 (4) |
N306 | 0.093 (4) | 0.048 (3) | 0.112 (5) | 0.013 (3) | −0.027 (4) | 0.001 (4) |
N303 | 0.089 (4) | 0.049 (3) | 0.121 (5) | 0.014 (3) | −0.022 (4) | 0.011 (4) |
N310 | 0.090 (4) | 0.055 (4) | 0.112 (5) | −0.007 (3) | −0.020 (4) | −0.004 (4) |
N311 | 0.090 (5) | 0.059 (4) | 0.156 (8) | −0.017 (4) | −0.023 (5) | 0.008 (5) |
C327 | 0.085 (5) | 0.041 (4) | 0.108 (6) | −0.001 (3) | −0.025 (5) | −0.008 (4) |
N301 | 0.100 (5) | 0.049 (3) | 0.149 (7) | 0.029 (3) | −0.066 (5) | −0.030 (4) |
N305 | 0.133 (7) | 0.045 (4) | 0.190 (10) | −0.010 (5) | −0.002 (7) | 0.000 (6) |
C320 | 0.077 (4) | 0.043 (4) | 0.108 (6) | −0.010 (3) | −0.033 (5) | 0.002 (4) |
C321 | 0.079 (5) | 0.063 (5) | 0.083 (5) | 0.002 (4) | −0.022 (4) | −0.003 (4) |
C326 | 0.080 (5) | 0.058 (4) | 0.098 (5) | 0.015 (4) | −0.019 (5) | 0.001 (4) |
C319 | 0.076 (5) | 0.076 (5) | 0.098 (5) | 0.001 (4) | −0.022 (4) | −0.007 (5) |
C325 | 0.080 (5) | 0.056 (4) | 0.097 (5) | −0.014 (4) | −0.023 (5) | 0.004 (4) |
C303 | 0.080 (5) | 0.047 (4) | 0.133 (7) | 0.013 (3) | −0.020 (5) | −0.005 (5) |
C306 | 0.109 (6) | 0.043 (4) | 0.108 (6) | 0.021 (4) | −0.035 (5) | −0.003 (4) |
C324 | 0.086 (5) | 0.051 (4) | 0.095 (5) | −0.015 (4) | −0.022 (5) | 0.012 (4) |
C307 | 0.101 (6) | 0.033 (3) | 0.130 (7) | 0.006 (4) | −0.017 (6) | −0.003 (4) |
N312 | 0.172 (10) | 0.040 (4) | 0.188 (11) | 0.002 (5) | 0.069 (9) | −0.002 (5) |
C308 | 0.081 (4) | 0.033 (3) | 0.118 (6) | 0.004 (3) | −0.017 (4) | −0.006 (4) |
C329 | 0.094 (5) | 0.062 (5) | 0.117 (7) | −0.007 (4) | −0.018 (5) | −0.004 (5) |
C316 | 0.087 (5) | 0.042 (3) | 0.104 (5) | 0.006 (3) | −0.028 (4) | −0.005 (4) |
C328 | 0.094 (6) | 0.057 (5) | 0.123 (8) | −0.016 (4) | −0.024 (6) | −0.013 (5) |
C314 | 0.131 (7) | 0.039 (4) | 0.120 (7) | −0.008 (4) | −0.062 (6) | −0.002 (4) |
C309 | 0.102 (6) | 0.031 (3) | 0.134 (7) | 0.005 (3) | −0.016 (5) | 0.004 (4) |
C334 | 0.081 (5) | 0.061 (5) | 0.119 (7) | 0.009 (4) | −0.011 (5) | 0.008 (5) |
C305 | 0.106 (6) | 0.051 (4) | 0.162 (10) | 0.010 (4) | −0.059 (7) | −0.009 (6) |
C315 | 0.117 (7) | 0.042 (4) | 0.128 (7) | −0.005 (4) | −0.065 (6) | 0.000 (5) |
C323 | 0.139 (10) | 0.074 (7) | 0.156 (11) | −0.023 (7) | −0.014 (10) | −0.021 (8) |
C304 | 0.108 (6) | 0.043 (4) | 0.148 (8) | 0.001 (4) | −0.055 (6) | 0.000 (5) |
C301 | 0.117 (7) | 0.067 (5) | 0.144 (9) | 0.024 (5) | −0.052 (7) | −0.009 (6) |
C310 | 0.107 (6) | 0.044 (4) | 0.184 (12) | 0.010 (4) | −0.027 (7) | 0.021 (6) |
C322 | 0.134 (8) | 0.093 (7) | 0.122 (8) | −0.058 (7) | 0.017 (7) | −0.029 (7) |
C311 | 0.128 (9) | 0.054 (5) | 0.193 (13) | 0.029 (6) | 0.003 (9) | 0.033 (7) |
C312 | 0.136 (9) | 0.053 (5) | 0.232 (17) | −0.018 (6) | −0.016 (10) | 0.001 (8) |
C318 | 0.142 (9) | 0.061 (5) | 0.171 (11) | 0.007 (5) | −0.102 (9) | −0.008 (6) |
C302 | 0.125 (7) | 0.049 (4) | 0.154 (9) | 0.008 (5) | −0.079 (7) | −0.006 (5) |
C317 | 0.142 (9) | 0.053 (5) | 0.163 (10) | −0.016 (5) | −0.077 (8) | 0.018 (6) |
C331 | 0.136 (10) | 0.134 (11) | 0.190 (14) | −0.072 (9) | 0.035 (10) | −0.068 (11) |
C332 | 0.172 (14) | 0.097 (9) | 0.195 (16) | −0.014 (9) | 0.035 (13) | −0.034 (11) |
C313 | 0.116 (7) | 0.051 (5) | 0.172 (11) | 0.006 (5) | −0.035 (7) | −0.001 (6) |
C335 | 0.110 (8) | 0.104 (9) | 0.207 (15) | −0.015 (7) | 0.035 (10) | −0.039 (10) |
C336 | 0.142 (11) | 0.121 (11) | 0.178 (14) | 0.017 (10) | 0.010 (11) | −0.050 (11) |
C333 | 0.135 (9) | 0.072 (6) | 0.158 (11) | −0.012 (6) | 0.033 (9) | −0.026 (7) |
I302 | 0.1728 (11) | 0.0530 (4) | 0.272 (2) | −0.0040 (4) | −0.1248 (13) | −0.0094 (7) |
Zn31 | 0.0919 (9) | 0.0666 (8) | 0.1734 (18) | 0.0271 (7) | −0.0625 (11) | −0.0399 (10) |
I301 | 0.1137 (7) | 0.248 (2) | 0.1773 (14) | 0.0416 (10) | −0.0318 (8) | −0.1149 (14) |
I405 | 0.164 (7) | 0.052 (3) | 0.180 (7) | −0.041 (3) | 0.050 (5) | −0.045 (4) |
Zn43 | 0.308 (19) | 0.031 (5) | 0.238 (18) | 0.027 (7) | 0.131 (13) | −0.009 (8) |
I406 | 0.237 (10) | 0.083 (5) | 0.145 (5) | 0.079 (6) | 0.058 (6) | 0.027 (4) |
I404 | 0.0855 (9) | 0.0789 (12) | 0.0778 (6) | 0.0198 (8) | −0.0117 (7) | 0.0016 (8) |
I403 | 0.1038 (10) | 0.0473 (8) | 0.0994 (8) | −0.0087 (7) | −0.0102 (9) | 0.0045 (7) |
Zn42 | 0.134 (5) | 0.058 (4) | 0.092 (3) | 0.010 (3) | −0.065 (3) | −0.019 (2) |
I505 | 0.132 (4) | 0.087 (3) | 0.319 (11) | −0.061 (3) | 0.099 (6) | −0.101 (6) |
I506 | 0.274 (9) | 0.069 (3) | 0.295 (12) | 0.014 (4) | 0.053 (8) | 0.034 (5) |
Zn53 | 0.140 (9) | 0.024 (4) | 0.36 (2) | −0.012 (4) | 0.140 (11) | −0.038 (7) |
C330 | 0.158 (12) | 0.169 (15) | 0.143 (11) | −0.111 (12) | 0.001 (10) | −0.051 (11) |
Geometric parameters (Å, º) top I304—Zn32 | 2.515 (7) | C307—C309 | 1.478 (10) |
I303—Zn32 | 2.493 (7) | N312—C332 | 1.32 (2) |
I502—Zn51 | 2.535 (19) | N312—C336 | 1.26 (2) |
I501—Zn51 | 2.527 (18) | N312—Zn43 | 2.049 (18) |
I305—Zn33 | 2.506 (7) | N312—Zn53 | 1.90 (2) |
I306—Zn33 | 2.569 (6) | C308—C316 | 1.502 (11) |
Zn32—N307 | 2.077 (10) | C329—H329 | 0.9500 |
Zn32—N306 | 2.079 (8) | C329—C328 | 1.372 (14) |
Zn51—N311i | 2.39 (4) | C316—C315 | 1.373 (12) |
Zn51—N301 | 2.085 (19) | C316—C317 | 1.351 (13) |
Zn33—N305ii | 2.103 (11) | C328—H328 | 0.9500 |
Zn33—N312 | 2.065 (15) | C314—H314 | 0.9500 |
N304—C307 | 1.350 (11) | C314—C315 | 1.387 (12) |
N304—C308 | 1.354 (10) | C309—C310 | 1.367 (13) |
N302—C306 | 1.360 (11) | C309—C313 | 1.390 (14) |
N302—C308 | 1.321 (10) | C334—C335 | 1.361 (18) |
N309—C325 | 1.311 (12) | C334—C333 | 1.409 (16) |
N309—C324 | 1.329 (12) | C305—H305 | 0.9500 |
N308—C326 | 1.346 (11) | C305—C304 | 1.368 (13) |
N308—C324 | 1.332 (13) | C315—H315 | 0.9500 |
N307—C319 | 1.328 (13) | C323—H323 | 0.9500 |
N307—C323 | 1.261 (18) | C323—C322 | 1.475 (18) |
N307—Zn42 | 2.091 (9) | C304—H304 | 0.9500 |
N307—Zn52 | 1.93 (2) | C301—H301 | 0.9500 |
N306—C314 | 1.318 (11) | C301—C302 | 1.378 (13) |
N306—C318 | 1.297 (13) | C310—H310 | 0.9500 |
N306—Zn42 | 2.077 (8) | C310—C311 | 1.436 (15) |
N306—Zn52 | 1.93 (2) | C322—H322 | 0.9500 |
N303—C306 | 1.322 (11) | C311—H311 | 0.9500 |
N303—C307 | 1.313 (12) | C312—H312 | 0.9500 |
N310—C326 | 1.328 (12) | C312—C313 | 1.385 (15) |
N310—C325 | 1.359 (13) | C318—H318 | 0.9500 |
N311—C329 | 1.320 (14) | C318—C317 | 1.378 (15) |
N311—Zn31iii | 2.065 (8) | C302—H302 | 0.9500 |
N311—Zn41iii | 2.31 (3) | C317—H317 | 0.9500 |
N311—C330 | 1.302 (19) | C331—H331 | 0.9500 |
C327—C325 | 1.467 (13) | C331—C330 | 1.448 (19) |
C327—C328 | 1.344 (16) | C332—H332 | 0.9500 |
C327—C331 | 1.424 (17) | C332—C333 | 1.35 (2) |
N301—C305 | 1.331 (13) | C313—H313 | 0.9500 |
N301—C301 | 1.347 (14) | C335—H335 | 0.9500 |
N301—Zn31 | 2.055 (7) | C335—C336 | 1.44 (2) |
N301—Zn41 | 1.67 (3) | C336—H336 | 0.9500 |
N305—C311 | 1.288 (17) | C333—H333 | 0.9500 |
N305—C312 | 1.238 (17) | I302—Zn31 | 2.513 (3) |
N305—Zn43iv | 1.974 (17) | Zn31—I301 | 2.525 (3) |
N305—Zn53iv | 2.232 (16) | I405—Zn43 | 2.497 (14) |
C320—H320 | 0.9500 | Zn43—I406 | 2.575 (16) |
C320—C321 | 1.373 (14) | I404—Zn42 | 2.523 (6) |
C320—C319 | 1.400 (13) | I403—Zn42 | 2.539 (6) |
C321—C324 | 1.496 (13) | I503—Zn52 | 2.512 (17) |
C321—C322 | 1.372 (14) | I504—Zn52 | 2.524 (18) |
C326—C334 | 1.473 (15) | I505—Zn53 | 2.697 (19) |
C319—H319 | 0.9500 | I506—Zn53 | 2.25 (3) |
C303—C306 | 1.454 (12) | I401—Zn41 | 2.60 (3) |
C303—C304 | 1.417 (12) | I402—Zn41 | 2.43 (3) |
C303—C302 | 1.377 (13) | C330—H330 | 0.9500 |
| | | |
I303—Zn32—I304 | 129.4 (3) | C317—C316—C315 | 120.1 (8) |
N307—Zn32—I304 | 105.6 (4) | C327—C328—C329 | 121.8 (10) |
N307—Zn32—I303 | 109.0 (4) | C327—C328—H328 | 119.1 |
N307—Zn32—N306 | 98.0 (4) | C329—C328—H328 | 119.1 |
N306—Zn32—I304 | 104.8 (4) | N306—C314—H314 | 118.2 |
N306—Zn32—I303 | 105.7 (3) | N306—C314—C315 | 123.6 (7) |
I501—Zn51—I502 | 122.1 (11) | C315—C314—H314 | 118.2 |
N311i—Zn51—I502 | 93.3 (10) | C310—C309—C307 | 120.7 (8) |
N311i—Zn51—I501 | 123.2 (12) | C310—C309—C313 | 118.0 (8) |
N301—Zn51—I502 | 94.1 (9) | C313—C309—C307 | 121.2 (8) |
N301—Zn51—I501 | 125.4 (13) | C335—C334—C326 | 120.7 (10) |
N301—Zn51—N311i | 89.8 (10) | C335—C334—C333 | 118.0 (12) |
I305—Zn33—I306 | 120.1 (3) | C333—C334—C326 | 120.8 (10) |
N305ii—Zn33—I305 | 108.8 (4) | N301—C305—H305 | 118.2 |
N305ii—Zn33—I306 | 109.6 (5) | N301—C305—C304 | 123.5 (9) |
N312—Zn33—I305 | 103.1 (5) | C304—C305—H305 | 118.2 |
N312—Zn33—I306 | 113.2 (5) | C316—C315—C314 | 116.9 (7) |
N312—Zn33—N305ii | 99.9 (5) | C316—C315—H315 | 121.6 |
C307—N304—C308 | 113.5 (6) | C314—C315—H315 | 121.6 |
C308—N302—C306 | 113.8 (7) | N307—C323—H323 | 118.7 |
C325—N309—C324 | 114.6 (9) | N307—C323—C322 | 122.6 (12) |
C324—N308—C326 | 114.6 (8) | C322—C323—H323 | 118.7 |
C319—N307—Zn32 | 122.4 (8) | C303—C304—H304 | 120.3 |
C319—N307—Zn42 | 122.0 (8) | C305—C304—C303 | 119.4 (9) |
C319—N307—Zn52 | 139.8 (12) | C305—C304—H304 | 120.3 |
C323—N307—Zn32 | 116.5 (7) | N301—C301—H301 | 118.8 |
C323—N307—C319 | 120.9 (10) | N301—C301—C302 | 122.5 (9) |
C323—N307—Zn42 | 116.9 (7) | C302—C301—H301 | 118.8 |
C323—N307—Zn52 | 97.5 (11) | C309—C310—H310 | 121.6 |
C314—N306—Zn32 | 121.5 (5) | C309—C310—C311 | 116.7 (10) |
C314—N306—Zn42 | 121.3 (5) | C311—C310—H310 | 121.6 |
C314—N306—Zn52 | 120.1 (11) | C321—C322—C323 | 114.7 (13) |
C318—N306—Zn32 | 120.9 (6) | C321—C322—H322 | 122.7 |
C318—N306—C314 | 117.4 (7) | C323—C322—H322 | 122.7 |
C318—N306—Zn42 | 121.1 (6) | N305—C311—C310 | 123.5 (10) |
C318—N306—Zn52 | 120.0 (11) | N305—C311—H311 | 118.2 |
C307—N303—C306 | 116.1 (7) | C310—C311—H311 | 118.2 |
C326—N310—C325 | 114.7 (8) | N305—C312—H312 | 116.8 |
C329—N311—Zn51iii | 105.0 (10) | N305—C312—C313 | 126.4 (12) |
C329—N311—Zn31iii | 122.9 (10) | C313—C312—H312 | 116.8 |
C329—N311—Zn41iii | 149.0 (11) | N306—C318—H318 | 117.9 |
Zn31iii—N311—Zn51iii | 20.5 (5) | N306—C318—C317 | 124.2 (8) |
Zn31iii—N311—Zn41iii | 27.2 (6) | C317—C318—H318 | 117.9 |
C330—N311—Zn51iii | 133.7 (9) | C303—C302—C301 | 120.5 (9) |
C330—N311—C329 | 120.1 (9) | C303—C302—H302 | 119.8 |
C330—N311—Zn31iii | 117.0 (8) | C301—C302—H302 | 119.8 |
C330—N311—Zn41iii | 90.5 (9) | C316—C317—C318 | 117.8 (9) |
C328—C327—C325 | 123.3 (8) | C316—C317—H317 | 121.1 |
C328—C327—C331 | 120.5 (10) | C318—C317—H317 | 121.1 |
C331—C327—C325 | 116.0 (11) | C327—C331—H331 | 123.8 |
C305—N301—Zn51 | 134.9 (10) | C327—C331—C330 | 112.5 (15) |
C305—N301—C301 | 117.5 (7) | C330—C331—H331 | 123.8 |
C305—N301—Zn31 | 123.0 (6) | N312—C332—H332 | 116.8 |
C305—N301—Zn41 | 101.2 (11) | N312—C332—C333 | 126.4 (16) |
C301—N301—Zn51 | 101.4 (10) | C333—C332—H332 | 116.8 |
C301—N301—Zn31 | 119.2 (6) | C309—C313—C312 | 117.1 (10) |
C301—N301—Zn41 | 137.9 (10) | C309—C313—H313 | 121.4 |
Zn33iv—N305—Zn53iv | 20.7 (8) | C312—C313—H313 | 121.4 |
C311—N305—Zn33iv | 128.6 (8) | C334—C335—H335 | 122.1 |
C311—N305—Zn43iv | 116.6 (9) | C334—C335—C336 | 115.8 (13) |
C311—N305—Zn53iv | 108.2 (10) | C336—C335—H335 | 122.1 |
C312—N305—Zn33iv | 113.3 (9) | N312—C336—C335 | 125.8 (15) |
C312—N305—C311 | 117.9 (9) | N312—C336—H336 | 117.1 |
C312—N305—Zn43iv | 125.2 (10) | C335—C336—H336 | 117.1 |
C312—N305—Zn53iv | 132.8 (10) | C334—C333—H333 | 121.4 |
C321—C320—H320 | 121.2 | C332—C333—C334 | 117.2 (13) |
C321—C320—C319 | 117.6 (8) | C332—C333—H333 | 121.4 |
C319—C320—H320 | 121.2 | N311i—Zn31—I302 | 108.2 (3) |
C320—C321—C324 | 119.7 (8) | N311i—Zn31—I301 | 106.8 (4) |
C320—C321—C322 | 121.8 (9) | N301—Zn31—N311i | 100.3 (3) |
C322—C321—C324 | 118.4 (11) | N301—Zn31—I302 | 106.8 (3) |
N308—C326—C334 | 117.9 (9) | N301—Zn31—I301 | 107.0 (3) |
N310—C326—N308 | 124.6 (10) | I302—Zn31—I301 | 125.00 (9) |
N310—C326—C334 | 117.6 (8) | N305ii—Zn43—N312 | 105.0 (8) |
N307—C319—C320 | 121.7 (10) | N305ii—Zn43—I405 | 115.8 (8) |
N307—C319—H319 | 119.2 | N305ii—Zn43—I406 | 102.5 (7) |
C320—C319—H319 | 119.2 | N312—Zn43—I405 | 107.9 (7) |
N309—C325—N310 | 125.4 (8) | N312—Zn43—I406 | 102.9 (7) |
N309—C325—C327 | 117.2 (10) | I405—Zn43—I406 | 121.1 (7) |
N310—C325—C327 | 117.4 (8) | N307—Zn42—I404 | 108.8 (4) |
C304—C303—C306 | 120.3 (8) | N307—Zn42—I403 | 106.3 (3) |
C302—C303—C306 | 123.1 (8) | N306—Zn42—N307 | 97.6 (3) |
C302—C303—C304 | 116.4 (8) | N306—Zn42—I404 | 102.2 (3) |
N302—C306—C303 | 116.0 (7) | N306—Zn42—I403 | 111.7 (3) |
N303—C306—N302 | 124.8 (7) | I404—Zn42—I403 | 126.5 (2) |
N303—C306—C303 | 119.1 (7) | N307—Zn52—N306 | 108.7 (18) |
N309—C324—C321 | 118.6 (10) | N307—Zn52—I503 | 124.2 (13) |
N308—C324—N309 | 126.0 (9) | N307—Zn52—I504 | 94.4 (13) |
N308—C324—C321 | 115.4 (8) | N306—Zn52—I503 | 114.6 (12) |
N304—C307—C309 | 114.4 (7) | N306—Zn52—I504 | 93.9 (13) |
N303—C307—N304 | 125.2 (7) | I503—Zn52—I504 | 115.4 (17) |
N303—C307—C309 | 120.3 (8) | N305ii—Zn53—I505 | 112.1 (8) |
C332—N312—Zn33 | 128.3 (12) | N305ii—Zn53—I506 | 101.0 (10) |
C332—N312—Zn43 | 120.8 (13) | N312—Zn53—N305ii | 100.9 (8) |
C332—N312—Zn53 | 109.4 (13) | N312—Zn53—I505 | 116.9 (12) |
C336—N312—Zn33 | 115.4 (12) | N312—Zn53—I506 | 100.4 (10) |
C336—N312—C332 | 115.2 (15) | I506—Zn53—I505 | 122.4 (8) |
C336—N312—Zn43 | 124.0 (12) | N311i—Zn41—I401 | 79.8 (9) |
C336—N312—Zn53 | 135.3 (13) | N311i—Zn41—I402 | 119.8 (11) |
N304—C308—C316 | 115.3 (6) | N301—Zn41—N311i | 104.3 (12) |
N302—C308—N304 | 126.1 (7) | N301—Zn41—I401 | 78.7 (10) |
N302—C308—C316 | 118.6 (6) | N301—Zn41—I402 | 134.1 (14) |
N311—C329—H329 | 119.8 | I402—Zn41—I401 | 119.4 (11) |
N311—C329—C328 | 120.3 (12) | N311—C330—C331 | 124.7 (12) |
C328—C329—H329 | 119.8 | N311—C330—H330 | 117.6 |
C315—C316—C308 | 120.0 (7) | C331—C330—H330 | 117.6 |
C317—C316—C308 | 119.9 (7) | | |
| | | |
Zn32—N307—C319—C320 | 167.4 (6) | C308—N302—C306—C303 | 176.1 (10) |
Zn32—N307—C323—C322 | −166.6 (10) | C308—C316—C315—C314 | −178.7 (11) |
Zn32—N306—C314—C315 | −172.0 (10) | C308—C316—C317—C318 | 178.0 (13) |
Zn32—N306—C318—C317 | 171.2 (14) | C329—N311—C330—C331 | 2 (3) |
Zn51iii—N311—C329—C328 | 167.2 (9) | C328—C327—C325—N309 | 18.3 (12) |
Zn51iii—N311—C330—C331 | −164.1 (15) | C328—C327—C325—N310 | −161.3 (8) |
Zn51—N301—C305—C304 | 147.2 (16) | C328—C327—C331—C330 | 2 (2) |
Zn51—N301—C301—C302 | −160.2 (16) | C314—N306—C318—C317 | −3 (2) |
Zn33iv—N305—C311—C310 | 179.2 (12) | C309—C310—C311—N305 | −3 (2) |
Zn33iv—N305—C312—C313 | 178.2 (16) | C334—C335—C336—N312 | −13 (3) |
Zn33—N312—C332—C333 | −173.5 (13) | C305—N301—C301—C302 | −4 (2) |
Zn33—N312—C336—C335 | 178.4 (14) | C305—N301—Zn41—N311i | 157.2 (11) |
N304—C307—C309—C310 | −171.3 (12) | C305—N301—Zn41—I401 | −126.6 (9) |
N304—C307—C309—C313 | 5.0 (17) | C305—N301—Zn41—I402 | −6 (2) |
N304—C308—C316—C315 | −179.8 (11) | C315—C316—C317—C318 | 0 (2) |
N304—C308—C316—C317 | 2.4 (16) | C323—N307—C319—C320 | −8.0 (14) |
N302—C308—C316—C315 | 0.0 (16) | C304—C303—C306—N302 | 0.5 (16) |
N302—C308—C316—C317 | −177.7 (12) | C304—C303—C306—N303 | −177.0 (11) |
N308—C326—C334—C335 | 168.9 (11) | C304—C303—C302—C301 | −4 (2) |
N308—C326—C334—C333 | −19.4 (13) | C301—N301—C305—C304 | 0 (2) |
N307—C323—C322—C321 | −7.0 (19) | C301—N301—Zn41—N311i | 0 (2) |
N306—C314—C315—C316 | 0 (2) | C301—N301—Zn41—I401 | 76.1 (18) |
N306—C318—C317—C316 | 2 (3) | C301—N301—Zn41—I402 | −163.7 (15) |
N303—C307—C309—C310 | 7.4 (19) | C310—C309—C313—C312 | −2 (2) |
N303—C307—C309—C313 | −176.4 (13) | C322—C321—C324—N309 | −173.7 (9) |
N310—C326—C334—C335 | −11.8 (14) | C322—C321—C324—N308 | 7.5 (12) |
N310—C326—C334—C333 | 159.9 (9) | C311—N305—C312—C313 | −7 (3) |
N311—C329—C328—C327 | 3.0 (15) | C312—N305—C311—C310 | 6 (2) |
C327—C331—C330—N311 | −2 (3) | C318—N306—C314—C315 | 3 (2) |
N301—C305—C304—C303 | 0 (2) | C302—C303—C306—N302 | 176.5 (12) |
N301—C301—C302—C303 | 6 (2) | C302—C303—C306—N303 | −0.9 (19) |
N305—C312—C313—C309 | 6 (3) | C302—C303—C304—C305 | 1.6 (19) |
C320—C321—C324—N309 | 1.9 (11) | C317—C316—C315—C314 | −1 (2) |
C320—C321—C324—N308 | −176.9 (7) | C331—C327—C325—N309 | −156.0 (11) |
C320—C321—C322—C323 | 3.9 (16) | C331—C327—C325—N310 | 24.4 (13) |
C321—C320—C319—N307 | 4.8 (12) | C331—C327—C328—C329 | −3.1 (16) |
C326—N308—C324—N309 | −2.6 (12) | C332—N312—C336—C335 | 9 (3) |
C326—N308—C324—C321 | 176.1 (7) | C332—N312—Zn53—N305ii | −139.4 (13) |
C326—N310—C325—N309 | 2.8 (12) | C332—N312—Zn53—I505 | −17.6 (16) |
C326—N310—C325—C327 | −177.6 (7) | C332—N312—Zn53—I506 | 117.1 (12) |
C326—C334—C335—C336 | −175.3 (12) | C313—C309—C310—C311 | 1 (2) |
C326—C334—C333—C332 | 178.0 (12) | C335—C334—C333—C332 | −10.1 (19) |
C319—N307—C323—C322 | 9.1 (18) | C336—N312—C332—C333 | −6 (3) |
C319—C320—C321—C324 | −178.6 (7) | C336—N312—Zn53—N305ii | 38 (2) |
C319—C320—C321—C322 | −3.1 (13) | C336—N312—Zn53—I505 | 160.2 (17) |
C325—N309—C324—N308 | 4.8 (12) | C336—N312—Zn53—I506 | −65 (2) |
C325—N309—C324—C321 | −173.9 (7) | C333—C334—C335—C336 | 13 (2) |
C325—N310—C326—N308 | −0.3 (11) | Zn31iii—N311—C329—C328 | 178.3 (7) |
C325—N310—C326—C334 | −179.5 (7) | Zn31iii—N311—C330—C331 | −178.8 (16) |
C325—C327—C328—C329 | −177.1 (8) | Zn31—N301—C305—C304 | 173.8 (11) |
C325—C327—C331—C330 | 176.8 (13) | Zn31—N301—C301—C302 | −177.1 (11) |
C306—N302—C308—N304 | 3.4 (15) | Zn43iv—N305—C311—C310 | 179.0 (13) |
C306—N302—C308—C316 | −176.4 (9) | Zn43iv—N305—C312—C313 | 180.0 (15) |
C306—N303—C307—N304 | 3.6 (17) | Zn43—N312—C332—C333 | 174.6 (15) |
C306—N303—C307—C309 | −174.9 (11) | Zn43—N312—C336—C335 | −171.3 (14) |
C306—C303—C304—C305 | 177.8 (12) | Zn42—N307—C319—C320 | 167.4 (6) |
C306—C303—C302—C301 | 179.4 (13) | Zn42—N307—C323—C322 | −166.6 (10) |
C324—N309—C325—N310 | −4.9 (12) | Zn42—N306—C314—C315 | −171.5 (11) |
C324—N309—C325—C327 | 175.5 (7) | Zn42—N306—C318—C317 | 170.6 (14) |
C324—N308—C326—N310 | 0.1 (11) | Zn52—N307—C319—C320 | 153.3 (18) |
C324—N308—C326—C334 | 179.4 (7) | Zn52—N307—C323—C322 | −158.9 (15) |
C324—C321—C322—C323 | 179.4 (9) | Zn52—N306—C314—C315 | 164.3 (16) |
C307—N304—C308—N302 | 2.4 (15) | Zn52—N306—C318—C317 | −165.2 (17) |
C307—N304—C308—C316 | −177.7 (9) | Zn53iv—N305—C311—C310 | 175.0 (14) |
C307—N303—C306—N302 | 3.5 (17) | Zn53iv—N305—C312—C313 | −173.4 (16) |
C307—N303—C306—C303 | −179.4 (10) | Zn53—N312—C332—C333 | 172.6 (17) |
C307—C309—C310—C311 | 177.3 (12) | Zn53—N312—C336—C335 | −168.7 (16) |
C307—C309—C313—C312 | −178.5 (14) | Zn41iii—N311—C329—C328 | 167.1 (16) |
N312—C332—C333—C334 | 6 (3) | Zn41iii—N311—C330—C331 | −173 (2) |
C308—N304—C307—N303 | −6.3 (16) | Zn41—N301—C305—C304 | −162.6 (15) |
C308—N304—C307—C309 | 172.3 (10) | Zn41—N301—C301—C302 | 151.2 (17) |
C308—N302—C306—N303 | −6.6 (16) | C330—N311—C329—C328 | −2.3 (17) |
Symmetry codes: (i) x−1/2, −y+3/2, z−1/2; (ii) x, −y+2, z+1/2; (iii) x+1/2, −y+3/2, z+1/2; (iv) x, −y+2, z−1/2. |
catena-[bis(mu-2,4,6-tri(pyridin-4-yl)-1,3,5-triazine)-hexachloro-tri-zinc (25_1_24c)
top Crystal data top C36H24I6.006N12Zn3 | F(000) = 5856 |
Mr = 1582.18 | Dx = 1.379 Mg m−3 |
Monoclinic, C2/c | Cu Kα radiation, λ = 1.54184 Å |
a = 34.3531 (8) Å | Cell parameters from 9852 reflections |
b = 15.0637 (4) Å | θ = 2.7–71.0° |
c = 29.9781 (11) Å | µ = 20.38 mm−1 |
β = 100.634 (3)° | T = 100 K |
V = 15246.8 (8) Å3 | Block, colourless |
Z = 8 | 0.29 × 0.17 × 0.1 mm |
Data collection top Rigaku 007HF diffractometer equipped with Arc)Sec VHF Varimax confocal mirrors and a UG2 goniometer and HyPix Arc-100 detector | 13839 independent reflections |
Radiation source: Rotating anode, Rigaku 007 HF | 10225 reflections with I > 2σ(I) |
Arc)Sec VHF Varimax focusing mirrors monochromator | Rint = 0.054 |
Detector resolution: 10 pixels mm-1 | θmax = 68.3°, θmin = 2.6° |
profile data from ω–scans | h = −40→41 |
Absorption correction: analytical CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. | k = −14→18 |
Tmin = 0.057, Tmax = 0.299 | l = −34→36 |
50575 measured reflections | |
Refinement top Refinement on F2 | Primary atom site location: dual |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.071 | H-atom parameters constrained |
wR(F2) = 0.232 | w = 1/[σ2(Fo2) + (0.146P)2 + 12.5369P] where P = (Fo2 + 2Fc2)/3 |
S = 1.08 | (Δ/σ)max < 0.001 |
13839 reflections | Δρmax = 1.19 e Å−3 |
614 parameters | Δρmin = −1.00 e Å−3 |
21 restraints | |
Special details top Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. |
Refinement. No guests or solvent were identified from the electron density map, SQUEEZE has been applied to address the residual electron density within the pore. SQUEEZE analysis indicated one void with a volume of 883 Ang**3 and an electron count of 221. This is equivalent to 4.60 cyclohexane molecules or 1.70 BBA-8,12-OMe molecules. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
I303 | 0.52541 (8) | −0.15359 (19) | 0.63808 (10) | 0.0753 (10) | 0.58 (2) |
I304 | 0.61879 (12) | −0.2334 (3) | 0.55351 (14) | 0.0878 (8) | 0.58 (2) |
I402 | 0.3890 (4) | 0.7402 (6) | 0.4204 (5) | 0.215 (8) | 0.1997 |
I405 | 0.62497 (8) | 0.34490 (17) | 0.19080 (9) | 0.0973 (6) | 0.4545 |
I406 | 0.73040 (7) | 0.26674 (18) | 0.29141 (9) | 0.1029 (6) | 0.4545 |
I401 | 0.3466 (4) | 0.5644 (9) | 0.5254 (5) | 0.207 (8) | 0.1997 |
Zn32 | 0.57985 (11) | −0.1263 (3) | 0.59341 (15) | 0.0611 (13) | 0.58 (2) |
Zn41 | 0.3687 (4) | 0.5954 (9) | 0.4520 (5) | 0.137 (11) | 0.1997 |
Zn43 | 0.66946 (14) | 0.3627 (4) | 0.26749 (17) | 0.0799 (10) | 0.4545 |
N304 | 0.56914 (18) | 0.2226 (4) | 0.4388 (2) | 0.0752 (16) | |
N310 | 0.71900 (16) | 0.9478 (3) | 0.2759 (2) | 0.0724 (16) | |
N312 | 0.62122 (16) | 1.0511 (4) | 0.1395 (2) | 0.0731 (15) | |
N309 | 0.73259 (17) | 0.8119 (4) | 0.3147 (2) | 0.0739 (15) | |
N303 | 0.51681 (17) | 0.2676 (4) | 0.4744 (2) | 0.0726 (15) | |
N308 | 0.68172 (17) | 0.8214 (4) | 0.2503 (3) | 0.0794 (18) | |
N305 | 0.56274 (19) | −0.0239 (4) | 0.5479 (2) | 0.0781 (17) | |
N302 | 0.53427 (19) | 0.3558 (4) | 0.4167 (2) | 0.0788 (18) | |
N301 | 0.4160 (2) | 0.5128 (6) | 0.4553 (3) | 0.103 (3) | |
C309 | 0.54924 (19) | 0.1271 (5) | 0.4949 (2) | 0.0647 (16) | |
C303 | 0.47967 (19) | 0.4003 (5) | 0.4508 (3) | 0.0736 (19) | |
C324 | 0.7044 (2) | 0.7765 (4) | 0.2832 (3) | 0.0747 (19) | |
C307 | 0.5451 (2) | 0.2120 (5) | 0.4679 (2) | 0.0714 (18) | |
C310 | 0.5255 (2) | 0.1095 (5) | 0.5263 (3) | 0.0714 (19) | |
H310 | 0.504836 | 0.148943 | 0.530431 | 0.086* | |
C326 | 0.69051 (18) | 0.9068 (4) | 0.2476 (3) | 0.0697 (18) | |
N307 | 0.6855 (3) | 0.4967 (5) | 0.2783 (4) | 0.107 (3) | |
C306 | 0.5129 (2) | 0.3386 (4) | 0.4467 (3) | 0.0686 (18) | |
N311 | 0.8265 (2) | 1.0300 (5) | 0.4043 (3) | 0.106 (3) | |
C311 | 0.53276 (19) | 0.0332 (5) | 0.5512 (3) | 0.0711 (17) | |
H311 | 0.515876 | 0.019279 | 0.571984 | 0.085* | |
C325 | 0.73910 (19) | 0.8987 (5) | 0.3092 (3) | 0.075 (2) | |
C334 | 0.66725 (19) | 0.9583 (4) | 0.2096 (3) | 0.0693 (17) | |
C327 | 0.7691 (2) | 0.9451 (5) | 0.3420 (3) | 0.081 (2) | |
N306 | 0.6392 (3) | 0.3430 (6) | 0.3205 (3) | 0.113 (3) | |
C308 | 0.5634 (2) | 0.2963 (5) | 0.4139 (3) | 0.080 (2) | |
C336 | 0.6488 (2) | 1.0915 (5) | 0.1692 (3) | 0.090 (3) | |
H336 | 0.652434 | 1.153577 | 0.166333 | 0.108* | |
C321 | 0.6983 (2) | 0.6769 (5) | 0.2838 (3) | 0.082 (2) | |
C302 | 0.4642 (2) | 0.4075 (6) | 0.4875 (3) | 0.086 (2) | |
H302 | 0.475238 | 0.373631 | 0.513506 | 0.103* | |
C328 | 0.7910 (3) | 0.8980 (6) | 0.3794 (3) | 0.093 (3) | |
H328 | 0.785757 | 0.837310 | 0.384541 | 0.112* | |
C316 | 0.5891 (2) | 0.3125 (5) | 0.3819 (3) | 0.082 (2) | |
C335 | 0.6726 (2) | 1.0468 (5) | 0.2045 (3) | 0.085 (2) | |
H335 | 0.692498 | 1.077776 | 0.224823 | 0.102* | |
C313 | 0.5786 (3) | 0.0677 (6) | 0.4895 (3) | 0.093 (2) | |
H313 | 0.595119 | 0.078377 | 0.467859 | 0.111* | |
C312 | 0.5834 (3) | −0.0076 (6) | 0.5162 (3) | 0.090 (2) | |
H312 | 0.602736 | −0.049808 | 0.511291 | 0.108* | |
C301 | 0.4316 (2) | 0.4639 (5) | 0.4900 (3) | 0.085 (2) | |
H301 | 0.420969 | 0.466142 | 0.517090 | 0.102* | |
C331 | 0.7757 (3) | 1.0323 (6) | 0.3406 (4) | 0.105 (3) | |
H331 | 0.759975 | 1.067251 | 0.317667 | 0.126* | |
C320 | 0.7213 (3) | 0.6215 (5) | 0.3120 (5) | 0.122 (4) | |
H320 | 0.742935 | 0.643996 | 0.333346 | 0.146* | |
C315 | 0.5808 (3) | 0.3741 (8) | 0.3482 (4) | 0.108 (3) | |
H315 | 0.556879 | 0.407082 | 0.345464 | 0.130* | |
C329 | 0.8199 (3) | 0.9434 (6) | 0.4077 (4) | 0.103 (3) | |
H329 | 0.836223 | 0.911330 | 0.431292 | 0.124* | |
C330 | 0.8043 (3) | 1.0718 (6) | 0.3712 (5) | 0.129 (5) | |
H330 | 0.808420 | 1.133752 | 0.368255 | 0.155* | |
C319 | 0.7134 (4) | 0.5309 (8) | 0.3099 (6) | 0.133 (5) | |
H319 | 0.728420 | 0.492701 | 0.331711 | 0.160* | |
C333 | 0.6386 (3) | 0.9152 (6) | 0.1790 (4) | 0.129 (5) | |
H333 | 0.633880 | 0.853427 | 0.181709 | 0.154* | |
C305 | 0.4302 (4) | 0.5037 (9) | 0.4182 (6) | 0.145 (6) | |
H305 | 0.417083 | 0.533836 | 0.391863 | 0.174* | |
C304 | 0.4633 (4) | 0.4533 (10) | 0.4143 (4) | 0.126 (4) | |
H304 | 0.474348 | 0.455072 | 0.387543 | 0.151* | |
C332 | 0.6170 (3) | 0.9649 (5) | 0.1443 (4) | 0.108 (4) | |
H332 | 0.597934 | 0.934983 | 0.122433 | 0.130* | |
C317 | 0.6228 (4) | 0.2667 (7) | 0.3835 (5) | 0.119 (4) | |
H317 | 0.629338 | 0.221383 | 0.405665 | 0.142* | |
C322 | 0.6687 (4) | 0.6386 (6) | 0.2520 (5) | 0.124 (4) | |
H322 | 0.652681 | 0.674686 | 0.229910 | 0.149* | |
C318 | 0.6483 (4) | 0.2837 (8) | 0.3537 (5) | 0.124 (4) | |
H318 | 0.672737 | 0.252550 | 0.357048 | 0.148* | |
C314 | 0.6050 (5) | 0.3900 (9) | 0.3189 (5) | 0.131 (4) | |
H314 | 0.598273 | 0.434875 | 0.296516 | 0.157* | |
C323 | 0.6626 (5) | 0.5513 (7) | 0.2522 (5) | 0.134 (5) | |
H323 | 0.640293 | 0.527787 | 0.232276 | 0.161* | |
I302 | 0.38156 (9) | 0.73802 (17) | 0.42075 (16) | 0.1755 (16) | 0.7256 |
Zn31 | 0.36689 (10) | 0.5897 (3) | 0.45526 (19) | 0.117 (2) | 0.7256 |
I301 | 0.34373 (6) | 0.5653 (3) | 0.52946 (11) | 0.1823 (18) | 0.7256 |
I306 | 0.74620 (11) | 0.28140 (17) | 0.31632 (17) | 0.1937 (18) | 0.5183 |
Zn33 | 0.68301 (19) | 0.3580 (3) | 0.2817 (2) | 0.139 (2) | 0.5183 |
I305 | 0.64405 (16) | 0.3270 (2) | 0.20213 (14) | 0.209 (2) | 0.5183 |
I404 | 0.61510 (14) | −0.2419 (4) | 0.5599 (3) | 0.0975 (14) | 0.42 (2) |
Zn42 | 0.5800 (2) | −0.1201 (5) | 0.5957 (3) | 0.097 (3) | 0.42 (2) |
I403 | 0.5214 (2) | −0.1486 (5) | 0.6338 (2) | 0.135 (3) | 0.42 (2) |
I502 | 0.3974 (4) | 0.7354 (8) | 0.3953 (3) | 0.080* | 0.0747 |
I501 | 0.3524 (3) | 0.6036 (8) | 0.5100 (3) | 0.080* | 0.0804 |
Zn51 | 0.3765 (7) | 0.6022 (19) | 0.4348 (7) | 0.080* | 0.0747 |
I506 | 0.7609 (6) | 0.3053 (17) | 0.3531 (7) | 0.080* | 0.0272 |
I505 | 0.6763 (6) | 0.2964 (16) | 0.2290 (7) | 0.080* | 0.0272 |
Zn53 | 0.6985 (15) | 0.357 (4) | 0.3091 (16) | 0.080* | 0.0272 |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
I303 | 0.0686 (12) | 0.0813 (12) | 0.0710 (11) | −0.0142 (8) | −0.0003 (6) | −0.0059 (7) |
I304 | 0.1217 (19) | 0.0503 (10) | 0.0896 (13) | 0.0208 (11) | 0.0145 (11) | −0.0003 (8) |
I402 | 0.222 (10) | 0.050 (3) | 0.276 (11) | −0.025 (4) | −0.208 (9) | 0.028 (4) |
I405 | 0.1346 (12) | 0.0567 (8) | 0.0928 (9) | −0.0090 (8) | 0.0007 (9) | −0.0080 (6) |
I406 | 0.1063 (11) | 0.0546 (9) | 0.1501 (15) | 0.0152 (7) | 0.0296 (10) | 0.0222 (9) |
I401 | 0.196 (10) | 0.154 (8) | 0.222 (14) | 0.066 (7) | −0.092 (9) | −0.090 (9) |
Zn32 | 0.0595 (18) | 0.054 (2) | 0.063 (2) | 0.0005 (14) | −0.0079 (15) | −0.0003 (14) |
Zn41 | 0.129 (13) | 0.051 (7) | 0.173 (16) | 0.032 (6) | −0.123 (11) | −0.051 (8) |
Zn43 | 0.0879 (16) | 0.0433 (16) | 0.104 (2) | −0.0041 (11) | 0.0051 (14) | 0.0067 (13) |
N304 | 0.076 (3) | 0.064 (4) | 0.073 (3) | −0.004 (3) | −0.020 (3) | 0.012 (3) |
N310 | 0.070 (3) | 0.031 (2) | 0.103 (4) | 0.000 (2) | −0.020 (3) | −0.004 (3) |
N312 | 0.067 (3) | 0.048 (3) | 0.091 (4) | 0.003 (2) | −0.019 (3) | −0.004 (3) |
N309 | 0.074 (3) | 0.046 (3) | 0.093 (4) | 0.012 (2) | −0.007 (3) | 0.005 (3) |
N303 | 0.074 (3) | 0.055 (3) | 0.078 (3) | 0.009 (3) | −0.016 (3) | 0.005 (3) |
N308 | 0.070 (3) | 0.036 (3) | 0.118 (5) | −0.001 (2) | −0.020 (3) | −0.006 (3) |
N305 | 0.080 (3) | 0.061 (4) | 0.084 (4) | 0.015 (3) | −0.011 (3) | −0.002 (3) |
N302 | 0.077 (3) | 0.054 (3) | 0.090 (4) | −0.001 (3) | −0.023 (3) | 0.009 (3) |
N301 | 0.089 (4) | 0.087 (5) | 0.114 (6) | 0.020 (4) | −0.035 (5) | −0.021 (5) |
C309 | 0.065 (3) | 0.055 (4) | 0.065 (3) | −0.004 (3) | −0.010 (3) | 0.003 (3) |
C303 | 0.061 (3) | 0.058 (4) | 0.089 (5) | 0.006 (3) | −0.021 (3) | 0.011 (4) |
C324 | 0.066 (3) | 0.042 (3) | 0.107 (5) | 0.004 (3) | −0.008 (4) | 0.004 (3) |
C307 | 0.070 (3) | 0.063 (4) | 0.070 (4) | 0.002 (3) | −0.017 (3) | 0.004 (3) |
C310 | 0.070 (3) | 0.048 (3) | 0.083 (4) | 0.004 (3) | −0.020 (3) | −0.005 (3) |
C326 | 0.057 (3) | 0.041 (3) | 0.101 (5) | −0.001 (2) | −0.015 (3) | 0.008 (3) |
N307 | 0.115 (5) | 0.047 (4) | 0.162 (8) | −0.016 (4) | 0.033 (6) | −0.009 (5) |
C306 | 0.072 (3) | 0.047 (3) | 0.074 (4) | 0.002 (3) | −0.019 (3) | −0.003 (3) |
N311 | 0.087 (4) | 0.062 (4) | 0.141 (6) | 0.024 (3) | −0.056 (4) | −0.027 (4) |
C311 | 0.064 (3) | 0.063 (4) | 0.078 (4) | 0.007 (3) | −0.010 (3) | 0.003 (3) |
C325 | 0.066 (3) | 0.043 (3) | 0.103 (5) | 0.006 (3) | −0.017 (3) | −0.009 (3) |
C334 | 0.066 (3) | 0.044 (3) | 0.085 (4) | 0.006 (3) | −0.020 (3) | −0.006 (3) |
C327 | 0.068 (3) | 0.048 (4) | 0.110 (5) | 0.011 (3) | −0.028 (4) | −0.010 (4) |
N306 | 0.169 (8) | 0.061 (4) | 0.117 (6) | −0.021 (5) | 0.051 (6) | −0.002 (4) |
C308 | 0.090 (4) | 0.056 (4) | 0.083 (4) | 0.006 (3) | −0.011 (4) | 0.006 (4) |
C336 | 0.094 (5) | 0.057 (4) | 0.098 (5) | −0.001 (4) | −0.041 (4) | −0.002 (4) |
C321 | 0.078 (4) | 0.046 (4) | 0.115 (6) | 0.002 (3) | −0.003 (4) | 0.001 (4) |
C302 | 0.077 (4) | 0.073 (5) | 0.093 (5) | 0.020 (4) | −0.021 (4) | 0.000 (4) |
C328 | 0.098 (5) | 0.061 (4) | 0.097 (5) | 0.013 (4) | −0.041 (5) | −0.009 (4) |
C316 | 0.089 (4) | 0.059 (4) | 0.089 (5) | −0.010 (4) | −0.007 (4) | −0.001 (4) |
C335 | 0.085 (4) | 0.040 (3) | 0.109 (5) | −0.012 (3) | −0.033 (4) | 0.001 (4) |
C313 | 0.102 (5) | 0.077 (5) | 0.097 (5) | 0.035 (4) | 0.014 (5) | 0.013 (5) |
C312 | 0.096 (5) | 0.073 (5) | 0.101 (6) | 0.028 (4) | 0.016 (5) | 0.018 (5) |
C301 | 0.079 (4) | 0.063 (4) | 0.100 (5) | 0.013 (3) | −0.021 (4) | −0.004 (4) |
C331 | 0.090 (5) | 0.055 (4) | 0.140 (7) | 0.010 (4) | −0.058 (5) | 0.002 (5) |
C320 | 0.117 (6) | 0.037 (4) | 0.185 (11) | 0.009 (4) | −0.042 (7) | 0.019 (5) |
C315 | 0.119 (7) | 0.092 (7) | 0.117 (7) | 0.024 (6) | 0.030 (6) | 0.033 (6) |
C329 | 0.093 (5) | 0.056 (4) | 0.135 (7) | 0.026 (4) | −0.046 (5) | −0.011 (5) |
C330 | 0.114 (6) | 0.050 (4) | 0.183 (11) | 0.011 (4) | −0.079 (7) | −0.018 (6) |
C319 | 0.117 (7) | 0.070 (6) | 0.206 (14) | 0.023 (6) | 0.015 (9) | 0.034 (8) |
C333 | 0.124 (7) | 0.051 (4) | 0.168 (10) | −0.002 (4) | −0.086 (7) | −0.003 (5) |
C305 | 0.123 (8) | 0.106 (9) | 0.177 (13) | 0.061 (7) | −0.047 (9) | 0.025 (9) |
C304 | 0.120 (7) | 0.135 (10) | 0.116 (7) | 0.052 (7) | 0.002 (6) | 0.038 (7) |
C332 | 0.105 (5) | 0.046 (4) | 0.142 (8) | −0.002 (4) | −0.060 (6) | −0.001 (5) |
C317 | 0.144 (9) | 0.062 (5) | 0.156 (10) | 0.005 (6) | 0.043 (8) | 0.018 (6) |
C322 | 0.156 (9) | 0.052 (5) | 0.140 (9) | −0.007 (5) | −0.032 (8) | −0.004 (5) |
C318 | 0.133 (8) | 0.079 (7) | 0.168 (11) | 0.005 (6) | 0.049 (8) | 0.018 (7) |
C314 | 0.161 (11) | 0.082 (7) | 0.155 (11) | 0.014 (7) | 0.042 (9) | 0.020 (7) |
C323 | 0.176 (11) | 0.060 (6) | 0.145 (10) | −0.020 (7) | −0.026 (9) | 0.008 (6) |
I302 | 0.1205 (8) | 0.0612 (10) | 0.289 (4) | 0.0074 (7) | −0.1073 (15) | −0.0335 (13) |
Zn31 | 0.0798 (19) | 0.083 (3) | 0.162 (4) | 0.0283 (16) | −0.049 (2) | −0.047 (3) |
I301 | 0.0921 (9) | 0.288 (4) | 0.1476 (18) | 0.0486 (14) | −0.0289 (10) | −0.121 (2) |
I306 | 0.212 (3) | 0.0653 (14) | 0.347 (5) | 0.0559 (18) | 0.164 (3) | 0.078 (2) |
Zn33 | 0.203 (7) | 0.0334 (14) | 0.205 (6) | −0.012 (3) | 0.103 (5) | −0.002 (3) |
I305 | 0.359 (6) | 0.106 (2) | 0.195 (3) | −0.118 (3) | 0.139 (3) | −0.069 (2) |
I404 | 0.0794 (15) | 0.0564 (13) | 0.142 (3) | −0.0056 (12) | −0.0186 (17) | 0.0171 (16) |
Zn42 | 0.109 (5) | 0.042 (3) | 0.113 (5) | −0.012 (3) | −0.051 (4) | 0.009 (3) |
I403 | 0.137 (4) | 0.119 (3) | 0.127 (3) | −0.058 (3) | −0.033 (3) | 0.018 (2) |
Geometric parameters (Å, º) top I303—Zn32 | 2.527 (3) | C334—C333 | 1.378 (10) |
I304—Zn32 | 2.532 (4) | C327—C328 | 1.420 (11) |
I402—Zn41 | 2.528 (14) | C327—C331 | 1.335 (11) |
I405—Zn43 | 2.529 (5) | N306—C318 | 1.332 (16) |
I406—Zn43 | 2.536 (5) | N306—C314 | 1.363 (18) |
I401—Zn41 | 2.501 (15) | N306—Zn33 | 2.077 (11) |
Zn32—N312i | 2.118 (7) | N306—Zn53 | 2.14 (5) |
Zn32—N305 | 2.072 (8) | C308—C316 | 1.439 (13) |
Zn41—N301 | 2.033 (14) | C336—H336 | 0.9500 |
Zn41—N311ii | 2.086 (13) | C336—C335 | 1.384 (10) |
Zn43—N307 | 2.102 (9) | C321—C320 | 1.336 (12) |
Zn43—N306 | 2.075 (11) | C321—C322 | 1.386 (13) |
N304—C307 | 1.316 (11) | C302—H302 | 0.9500 |
N304—C308 | 1.333 (10) | C302—C301 | 1.419 (12) |
N310—C326 | 1.323 (8) | C328—H328 | 0.9500 |
N310—C325 | 1.329 (9) | C328—C329 | 1.364 (11) |
N312—C336 | 1.324 (9) | C316—C315 | 1.362 (13) |
N312—C332 | 1.317 (10) | C316—C317 | 1.341 (16) |
N312—Zn42iii | 2.031 (10) | C335—H335 | 0.9500 |
N309—C324 | 1.333 (9) | C313—H313 | 0.9500 |
N309—C325 | 1.342 (9) | C313—C312 | 1.380 (13) |
N303—C307 | 1.326 (10) | C312—H312 | 0.9500 |
N303—C306 | 1.345 (10) | C301—H301 | 0.9500 |
N308—C324 | 1.324 (9) | C331—H331 | 0.9500 |
N308—C326 | 1.328 (9) | C331—C330 | 1.353 (11) |
N305—C311 | 1.359 (10) | C320—H320 | 0.9500 |
N305—C312 | 1.311 (12) | C320—C319 | 1.391 (15) |
N305—Zn42 | 2.048 (10) | C315—H315 | 0.9500 |
N302—C306 | 1.288 (11) | C315—C314 | 1.340 (18) |
N302—C308 | 1.357 (11) | C329—H329 | 0.9500 |
N301—C301 | 1.307 (12) | C330—H330 | 0.9500 |
N301—C305 | 1.302 (19) | C319—H319 | 0.9500 |
N301—Zn31 | 2.045 (9) | C333—H333 | 0.9500 |
N301—Zn51 | 1.93 (3) | C333—C332 | 1.383 (12) |
C309—C307 | 1.505 (10) | C305—H305 | 0.9500 |
C309—C310 | 1.381 (11) | C305—C304 | 1.389 (18) |
C309—C313 | 1.380 (11) | C304—H304 | 0.9500 |
C303—C306 | 1.494 (11) | C332—H332 | 0.9500 |
C303—C302 | 1.313 (13) | C317—H317 | 0.9500 |
C303—C304 | 1.386 (13) | C317—C318 | 1.387 (18) |
C324—C321 | 1.516 (10) | C322—H322 | 0.9500 |
C310—H310 | 0.9500 | C322—C323 | 1.331 (14) |
C310—C311 | 1.369 (10) | C318—H318 | 0.9500 |
C326—C334 | 1.485 (9) | C314—H314 | 0.9500 |
N307—C319 | 1.321 (17) | C323—H323 | 0.9500 |
N307—C323 | 1.295 (15) | I302—Zn31 | 2.552 (5) |
N307—Zn33 | 2.095 (9) | Zn31—I301 | 2.523 (5) |
N307—Zn53 | 2.30 (6) | I306—Zn33 | 2.508 (7) |
N311—C329 | 1.330 (12) | Zn33—I305 | 2.555 (8) |
N311—C330 | 1.299 (12) | I404—Zn42 | 2.540 (8) |
N311—Zn31iv | 2.070 (7) | Zn42—I403 | 2.526 (8) |
N311—Zn51iv | 2.10 (3) | I502—Zn51 | 2.50 (3) |
C311—H311 | 0.9500 | I501—Zn51 | 2.54 (2) |
C325—C327 | 1.464 (9) | I506—Zn53 | 2.43 (5) |
C334—C335 | 1.358 (10) | I505—Zn53 | 2.55 (5) |
| | | |
I303—Zn32—I304 | 130.9 (3) | N312—C336—C335 | 122.7 (7) |
N312i—Zn32—I303 | 102.4 (3) | C335—C336—H336 | 118.7 |
N312i—Zn32—I304 | 107.4 (2) | C320—C321—C324 | 124.0 (7) |
N305—Zn32—I303 | 108.8 (3) | C320—C321—C322 | 116.6 (8) |
N305—Zn32—I304 | 105.9 (3) | C322—C321—C324 | 119.3 (7) |
N305—Zn32—N312i | 96.1 (3) | C303—C302—H302 | 118.7 |
I401—Zn41—I402 | 129.9 (7) | C303—C302—C301 | 122.7 (8) |
N301—Zn41—I402 | 105.8 (8) | C301—C302—H302 | 118.7 |
N301—Zn41—I401 | 102.3 (7) | C327—C328—H328 | 121.3 |
N301—Zn41—N311ii | 101.1 (6) | C329—C328—C327 | 117.4 (8) |
N311ii—Zn41—I402 | 110.8 (7) | C329—C328—H328 | 121.3 |
N311ii—Zn41—I401 | 103.3 (7) | C315—C316—C308 | 122.6 (8) |
I405—Zn43—I406 | 121.7 (3) | C317—C316—C308 | 121.4 (9) |
N307—Zn43—I405 | 109.8 (4) | C317—C316—C315 | 116.0 (10) |
N307—Zn43—I406 | 108.9 (3) | C334—C335—C336 | 119.3 (6) |
N306—Zn43—I405 | 112.1 (4) | C334—C335—H335 | 120.3 |
N306—Zn43—I406 | 101.9 (4) | C336—C335—H335 | 120.3 |
N306—Zn43—N307 | 100.0 (4) | C309—C313—H313 | 120.8 |
C307—N304—C308 | 115.3 (7) | C312—C313—C309 | 118.4 (9) |
C326—N310—C325 | 116.2 (6) | C312—C313—H313 | 120.8 |
C336—N312—Zn32iii | 120.3 (5) | N305—C312—C313 | 123.5 (8) |
C336—N312—Zn42iii | 121.9 (5) | N305—C312—H312 | 118.2 |
C332—N312—Zn32iii | 121.6 (5) | C313—C312—H312 | 118.2 |
C332—N312—C336 | 117.3 (6) | N301—C301—C302 | 120.5 (10) |
C332—N312—Zn42iii | 119.8 (5) | N301—C301—H301 | 119.7 |
C324—N309—C325 | 114.8 (6) | C302—C301—H301 | 119.7 |
C307—N303—C306 | 113.8 (7) | C327—C331—H331 | 119.4 |
C324—N308—C326 | 115.5 (5) | C327—C331—C330 | 121.2 (8) |
C311—N305—Zn32 | 123.3 (6) | C330—C331—H331 | 119.4 |
C311—N305—Zn42 | 121.4 (6) | C321—C320—H320 | 120.1 |
C312—N305—Zn32 | 119.5 (5) | C321—C320—C319 | 119.8 (10) |
C312—N305—C311 | 117.0 (7) | C319—C320—H320 | 120.1 |
C312—N305—Zn42 | 121.0 (6) | C316—C315—H315 | 118.7 |
C306—N302—C308 | 115.6 (7) | C314—C315—C316 | 122.5 (11) |
C301—N301—Zn41 | 126.1 (10) | C314—C315—H315 | 118.7 |
C301—N301—Zn31 | 122.4 (9) | N311—C329—C328 | 124.0 (7) |
C301—N301—Zn51 | 143.9 (11) | N311—C329—H329 | 118.0 |
C305—N301—Zn41 | 116.6 (8) | C328—C329—H329 | 118.0 |
C305—N301—C301 | 117.2 (9) | N311—C330—C331 | 123.8 (9) |
C305—N301—Zn31 | 120.0 (7) | N311—C330—H330 | 118.1 |
C305—N301—Zn51 | 99.0 (9) | C331—C330—H330 | 118.1 |
C310—C309—C307 | 121.3 (7) | N307—C319—C320 | 121.7 (11) |
C313—C309—C307 | 119.0 (7) | N307—C319—H319 | 119.2 |
C313—C309—C310 | 119.5 (7) | C320—C319—H319 | 119.2 |
C302—C303—C306 | 123.7 (7) | C334—C333—H333 | 121.2 |
C302—C303—C304 | 116.4 (8) | C334—C333—C332 | 117.6 (8) |
C304—C303—C306 | 119.9 (9) | C332—C333—H333 | 121.2 |
N309—C324—C321 | 118.2 (6) | N301—C305—H305 | 117.6 |
N308—C324—N309 | 125.0 (6) | N301—C305—C304 | 124.9 (11) |
N308—C324—C321 | 116.8 (6) | C304—C305—H305 | 117.6 |
N304—C307—N303 | 126.0 (7) | C303—C304—C305 | 117.9 (13) |
N304—C307—C309 | 116.8 (7) | C303—C304—H304 | 121.0 |
N303—C307—C309 | 117.2 (7) | C305—C304—H304 | 121.0 |
C309—C310—H310 | 121.3 | N312—C332—C333 | 124.2 (7) |
C311—C310—C309 | 117.5 (7) | N312—C332—H332 | 117.9 |
C311—C310—H310 | 121.3 | C333—C332—H332 | 117.9 |
N310—C326—N308 | 124.3 (6) | C316—C317—H317 | 119.1 |
N310—C326—C334 | 118.5 (6) | C316—C317—C318 | 121.8 (11) |
N308—C326—C334 | 117.2 (6) | C318—C317—H317 | 119.1 |
C319—N307—Zn43 | 128.3 (8) | C321—C322—H322 | 119.9 |
C319—N307—Zn33 | 112.6 (8) | C323—C322—C321 | 120.2 (10) |
C319—N307—Zn53 | 90.4 (14) | C323—C322—H322 | 119.9 |
C323—N307—Zn43 | 113.8 (8) | N306—C318—C317 | 121.0 (12) |
C323—N307—C319 | 117.6 (9) | N306—C318—H318 | 119.5 |
C323—N307—Zn33 | 129.6 (8) | C317—C318—H318 | 119.5 |
C323—N307—Zn53 | 150.6 (15) | N306—C314—H314 | 119.4 |
N303—C306—C303 | 115.7 (8) | C315—C314—N306 | 121.3 (12) |
N302—C306—N303 | 125.9 (7) | C315—C314—H314 | 119.4 |
N302—C306—C303 | 118.3 (7) | N307—C323—C322 | 123.5 (11) |
Zn41iv—N311—Zn51iv | 17.4 (8) | N307—C323—H323 | 118.3 |
C329—N311—Zn41iv | 121.2 (7) | C322—C323—H323 | 118.3 |
C329—N311—Zn31iv | 118.1 (6) | N301—Zn31—N311ii | 101.2 (3) |
C329—N311—Zn51iv | 127.9 (9) | N301—Zn31—I302 | 105.7 (4) |
C330—N311—Zn41iv | 122.1 (7) | N301—Zn31—I301 | 108.2 (4) |
C330—N311—C329 | 116.7 (7) | N311ii—Zn31—I302 | 103.7 (3) |
C330—N311—Zn31iv | 124.9 (6) | N311ii—Zn31—I301 | 108.0 (4) |
C330—N311—Zn51iv | 113.6 (10) | I301—Zn31—I302 | 127.1 (2) |
Zn31iv—N311—Zn41iv | 4.2 (6) | N307—Zn33—I306 | 116.0 (4) |
Zn31iv—N311—Zn51iv | 21.4 (5) | N307—Zn33—I305 | 98.9 (4) |
N305—C311—C310 | 123.8 (8) | N306—Zn33—N307 | 100.2 (4) |
N305—C311—H311 | 118.1 | N306—Zn33—I306 | 112.4 (4) |
C310—C311—H311 | 118.1 | N306—Zn33—I305 | 101.1 (4) |
N310—C325—N309 | 124.0 (6) | I306—Zn33—I305 | 124.5 (3) |
N310—C325—C327 | 116.3 (6) | N312i—Zn42—N305 | 99.6 (4) |
N309—C325—C327 | 119.6 (6) | N312i—Zn42—I404 | 108.3 (4) |
C335—C334—C326 | 122.3 (6) | N312i—Zn42—I403 | 108.3 (5) |
C335—C334—C333 | 118.9 (7) | N305—Zn42—I404 | 108.3 (4) |
C333—C334—C326 | 118.8 (7) | N305—Zn42—I403 | 106.6 (4) |
C328—C327—C325 | 119.8 (7) | I403—Zn42—I404 | 123.3 (4) |
C331—C327—C325 | 123.4 (7) | N301—Zn51—N311ii | 104.3 (13) |
C331—C327—C328 | 116.6 (7) | N301—Zn51—I502 | 117.7 (11) |
C318—N306—Zn43 | 125.9 (9) | N301—Zn51—I501 | 92.8 (10) |
C318—N306—C314 | 117.2 (11) | N311ii—Zn51—I502 | 119.6 (11) |
C318—N306—Zn33 | 113.3 (9) | N311ii—Zn51—I501 | 90.9 (9) |
C318—N306—Zn53 | 94.9 (17) | I502—Zn51—I501 | 125.6 (12) |
C314—N306—Zn43 | 116.7 (9) | N307—Zn53—I506 | 127 (3) |
C314—N306—Zn33 | 129.2 (9) | N307—Zn53—I505 | 87.0 (17) |
C314—N306—Zn53 | 141.4 (18) | N306—Zn53—N307 | 92 (2) |
N304—C308—N302 | 123.4 (9) | N306—Zn53—I506 | 131 (3) |
N304—C308—C316 | 118.0 (8) | N306—Zn53—I505 | 89.2 (18) |
N302—C308—C316 | 118.6 (7) | I506—Zn53—I505 | 118 (2) |
N312—C336—H336 | 118.7 | | |
| | | |
Zn32iii—N312—C336—C335 | 169.8 (8) | C325—N309—C324—C321 | 173.3 (8) |
Zn32iii—N312—C332—C333 | −167.8 (11) | C325—C327—C328—C329 | 176.9 (10) |
Zn32—N305—C311—C310 | 168.5 (5) | C325—C327—C331—C330 | −178.6 (12) |
Zn32—N305—C312—C313 | −168.5 (8) | C334—C333—C332—N312 | −2 (2) |
Zn41—N301—C301—C302 | 178.7 (8) | C327—C328—C329—N311 | 5.4 (18) |
Zn41—N301—C305—C304 | 177.2 (13) | C327—C331—C330—N311 | −2 (2) |
Zn41iv—N311—C329—C328 | 175.6 (11) | C308—N304—C307—N303 | −0.7 (10) |
Zn41iv—N311—C330—C331 | −177.5 (12) | C308—N304—C307—C309 | 176.8 (6) |
Zn43—N307—C319—C320 | 178.3 (11) | C308—N302—C306—N303 | −0.7 (10) |
Zn43—N307—C323—C322 | −176.6 (14) | C308—N302—C306—C303 | −178.6 (6) |
Zn43—N306—C318—C317 | −170.1 (10) | C308—C316—C315—C314 | 179.0 (12) |
Zn43—N306—C314—C315 | 171.7 (11) | C308—C316—C317—C318 | −178.0 (11) |
N304—C308—C316—C315 | 165.3 (9) | C336—N312—C332—C333 | 2.2 (18) |
N304—C308—C316—C317 | −14.2 (12) | C321—C320—C319—N307 | 5 (2) |
N310—C326—C334—C335 | −4.0 (13) | C321—C322—C323—N307 | −7 (3) |
N310—C326—C334—C333 | 177.4 (10) | C302—C303—C306—N303 | 24.3 (10) |
N310—C325—C327—C328 | 178.0 (8) | C302—C303—C306—N302 | −157.6 (7) |
N310—C325—C327—C331 | 2.4 (14) | C302—C303—C304—C305 | −5.1 (18) |
N312—C336—C335—C334 | −1.3 (16) | C328—C327—C331—C330 | 5.6 (18) |
N309—C324—C321—C320 | −5.1 (16) | C316—C315—C314—N306 | 2 (2) |
N309—C324—C321—C322 | 178.8 (11) | C316—C317—C318—N306 | −4 (2) |
N309—C325—C327—C328 | −0.1 (13) | C335—C334—C333—C332 | 0.6 (18) |
N309—C325—C327—C331 | −175.7 (10) | C313—C309—C307—N304 | 2.9 (9) |
N308—C324—C321—C320 | 173.3 (11) | C313—C309—C307—N303 | −179.3 (7) |
N308—C324—C321—C322 | −2.8 (14) | C313—C309—C310—C311 | 0.8 (10) |
N308—C326—C334—C335 | 177.4 (9) | C312—N305—C311—C310 | −5.9 (11) |
N308—C326—C334—C333 | −1.1 (13) | C301—N301—C305—C304 | −7 (2) |
N302—C308—C316—C315 | −13.7 (12) | C331—C327—C328—C329 | −7.2 (15) |
N302—C308—C316—C317 | 166.8 (9) | C320—C321—C322—C323 | 4 (2) |
N301—C305—C304—C303 | 8 (2) | C315—C316—C317—C318 | 2.5 (17) |
C309—C310—C311—N305 | 2.5 (10) | C329—N311—C330—C331 | 0 (2) |
C309—C313—C312—N305 | −3.2 (15) | C330—N311—C329—C328 | −1.5 (19) |
C303—C302—C301—N301 | −1.3 (13) | C319—N307—C323—C322 | 9 (2) |
C324—N309—C325—N310 | 1.4 (12) | C333—C334—C335—C336 | 1.1 (16) |
C324—N309—C325—C327 | 179.3 (8) | C305—N301—C301—C302 | 3.5 (15) |
C324—N308—C326—N310 | −1.9 (13) | C304—C303—C306—N303 | −155.1 (9) |
C324—N308—C326—C334 | 176.5 (7) | C304—C303—C306—N302 | 23.0 (12) |
C324—C321—C320—C319 | −179.7 (12) | C304—C303—C302—C301 | 2.1 (14) |
C324—C321—C322—C323 | −179.4 (14) | C332—N312—C336—C335 | −0.3 (15) |
C307—N304—C308—N302 | −2.0 (10) | C317—C316—C315—C314 | −1.5 (18) |
C307—N304—C308—C316 | 179.1 (6) | C322—C321—C320—C319 | −3 (2) |
C307—N303—C306—N302 | −1.7 (9) | C318—N306—C314—C315 | −3 (2) |
C307—N303—C306—C303 | 176.3 (6) | C314—N306—C318—C317 | 4.1 (19) |
C307—C309—C310—C311 | −176.3 (6) | C323—N307—C319—C320 | −8 (2) |
C307—C309—C313—C312 | 176.6 (8) | Zn31—N301—C301—C302 | 176.2 (6) |
C310—C309—C307—N304 | 180.0 (6) | Zn31—N301—C305—C304 | −180.0 (12) |
C310—C309—C307—N303 | −2.3 (9) | Zn31iv—N311—C329—C328 | 172.4 (9) |
C310—C309—C313—C312 | −0.5 (12) | Zn31iv—N311—C330—C331 | −173.9 (11) |
C326—N310—C325—N309 | 1.4 (12) | Zn33—N307—C319—C320 | 176.7 (12) |
C326—N310—C325—C327 | −176.6 (8) | Zn33—N307—C323—C322 | −176.6 (13) |
C326—N308—C324—N309 | 5.2 (13) | Zn33—N306—C318—C317 | 178.6 (11) |
C326—N308—C324—C321 | −173.1 (8) | Zn33—N306—C314—C315 | −176.6 (10) |
C326—C334—C335—C336 | −177.4 (9) | Zn42iii—N312—C336—C335 | 168.2 (8) |
C326—C334—C333—C332 | 179.2 (11) | Zn42iii—N312—C332—C333 | −166.6 (11) |
C306—N303—C307—N304 | 2.4 (10) | Zn42—N305—C311—C310 | 165.5 (6) |
C306—N303—C307—C309 | −175.1 (5) | Zn42—N305—C312—C313 | −165.3 (8) |
C306—N302—C308—N304 | 2.6 (10) | Zn51—N301—C301—C302 | −176.1 (15) |
C306—N302—C308—C316 | −178.5 (6) | Zn51—N301—C305—C304 | 172.7 (16) |
C306—C303—C302—C301 | −177.3 (7) | Zn51iv—N311—C329—C328 | −164.9 (12) |
C306—C303—C304—C305 | 174.4 (11) | Zn51iv—N311—C330—C331 | 165.2 (14) |
C311—N305—C312—C313 | 6.2 (13) | Zn53—N307—C319—C320 | −178.4 (19) |
C325—N310—C326—N308 | −1.2 (12) | Zn53—N307—C323—C322 | 169 (3) |
C325—N310—C326—C334 | −179.6 (7) | Zn53—N306—C318—C317 | 162.0 (19) |
C325—N309—C324—N308 | −4.9 (12) | Zn53—N306—C314—C315 | −146 (2) |
Symmetry codes: (i) x, −y+1, z+1/2; (ii) x−1/2, y−1/2, z; (iii) x, −y+1, z−1/2; (iv) x+1/2, y+1/2, z. |
(2',6'-dimethoxy-[1,1'-biphenyl]-2-yl)methanol (absorbed in crystalline sponge) (25_1_48a)
top Crystal data top C72H48I12N24Zn6·0.456(C15H16O3) | F(000) = 6093 |
Mr = 3275.85 | Dx = 1.371 Mg m−3 |
Monoclinic, P2/n | Cu Kα radiation, λ = 1.54184 Å |
a = 31.4246 (9) Å | Cell parameters from 13409 reflections |
b = 14.9857 (3) Å | θ = 3.4–68.5° |
c = 34.4395 (9) Å | µ = 19.61 mm−1 |
β = 101.976 (3)° | T = 100 K |
V = 15865.2 (7) Å3 | Block, light yellow |
Z = 4 | 0.14 × 0.12 × 0.06 mm |
Data collection top Rigaku 007HF equipped with Varimax confocal mirrors and a UG2 goniometer and HyPix 6000HE detector diffractometer | 28477 independent reflections |
Radiation source: Rotating anode, Rigaku 007 HF | 17182 reflections with I > 2σ(I) |
Varimax focusing mirrors monochromator | Rint = 0.058 |
Detector resolution: 10 pixels mm-1 | θmax = 68.3°, θmin = 2.1° |
profile data from ω–scans | h = −36→37 |
Absorption correction: analytical CrysAlisPro 1.171.41.89a (Rigaku Oxford Diffraction, 2020) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. | k = −16→18 |
Tmin = 0.130, Tmax = 0.431 | l = −36→41 |
98894 measured reflections | |
Refinement top Refinement on F2 | Primary atom site location: dual |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.098 | H-atom parameters constrained |
wR(F2) = 0.342 | w = 1/[σ2(Fo2) + (0.1818P)2 + 82.1832P] where P = (Fo2 + 2Fc2)/3 |
S = 1.03 | (Δ/σ)max < 0.001 |
28477 reflections | Δρmax = 1.30 e Å−3 |
1345 parameters | Δρmin = −0.70 e Å−3 |
329 restraints | |
Special details top Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. |
Refinement. All non-hydrogen atoms for framework and guest molecules were resolved from the electron difference map (EDM). During initial structure refinement, the isotropic Uij values of the guest atoms were fixed at 0.08 and the linked occupancy allowed to refine freely. The molecular occupancy for each guest molecule was then fixed for all subsequent refinements. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
I409 | 0.5782 (10) | 0.0077 (9) | 0.3632 (8) | 0.129 (7) | 0.25 (3) |
I301 | 0.8728 (2) | 0.6056 (4) | 1.23071 (18) | 0.0999 (13) | 0.4762 |
I308 | 0.70501 (9) | 0.98082 (17) | 0.51203 (10) | 0.0867 (8) | 0.639 (12) |
I305 | 0.5984 (3) | 0.5148 (7) | 0.8633 (3) | 0.207 (7) | 0.53 (4) |
I412 | 0.3594 (3) | 0.9002 (5) | 0.2253 (3) | 0.090 (2) | 0.41 (3) |
I302 | 0.9331 (3) | 0.5216 (6) | 1.1279 (3) | 0.158 (3) | 0.4762 |
I410 | 0.4863 (5) | 0.1847 (17) | 0.4077 (6) | 0.145 (5) | 0.25 (3) |
I411 | 0.4353 (3) | 0.9969 (4) | 0.1358 (2) | 0.095 (2) | 0.41 (3) |
I307 | 0.80277 (8) | 0.9059 (2) | 0.61929 (10) | 0.1010 (11) | 0.639 (12) |
I306 | 0.4985 (6) | 0.6628 (9) | 0.8999 (2) | 0.147 (4) | 0.53 (4) |
I303 | 0.67168 (13) | 1.46346 (13) | 0.99390 (7) | 0.1159 (10) | 0.682 (5) |
I304 | 0.77824 (8) | 1.45621 (10) | 1.09896 (7) | 0.1101 (9) | 0.682 (5) |
Zn45 | 0.5452 (6) | 0.1592 (15) | 0.3745 (8) | 0.077 (5) | 0.25 (3) |
Zn31 | 0.90199 (17) | 0.6353 (6) | 1.1711 (4) | 0.0753 (18) | 0.4762 |
Zn33 | 0.5714 (5) | 0.6555 (9) | 0.8781 (4) | 0.071 (3) | 0.53 (4) |
Zn46 | 0.3946 (4) | 0.8797 (8) | 0.1683 (4) | 0.064 (2) | 0.41 (3) |
Zn34 | 0.72900 (17) | 0.8869 (4) | 0.5741 (2) | 0.0738 (13) | 0.639 (12) |
Zn32 | 0.70526 (15) | 1.40143 (16) | 1.06132 (11) | 0.0785 (9) | 0.682 (5) |
N304 | 0.6903 (3) | 0.9421 (5) | 1.0192 (3) | 0.066 (3) | |
N302 | 0.7294 (3) | 0.8073 (5) | 1.0350 (3) | 0.065 (3) | |
N316 | 0.7259 (3) | 0.2990 (6) | 0.5243 (3) | 0.066 (3) | |
N309 | 0.5334 (3) | 0.9754 (6) | 0.7274 (3) | 0.065 (3) | |
N314 | 0.6897 (3) | 0.4378 (6) | 0.5089 (3) | 0.076 (3) | |
N303 | 0.7495 (3) | 0.9369 (5) | 1.0733 (3) | 0.060 (2) | |
N320 | 0.5206 (3) | 0.4801 (6) | 0.2233 (3) | 0.068 (3) | |
N311 | 0.4550 (3) | 1.2607 (6) | 0.6855 (4) | 0.072 (3) | |
N321 | 0.5763 (4) | 0.3967 (6) | 0.2044 (3) | 0.068 (3) | |
N305 | 0.7118 (5) | 1.2614 (6) | 1.0594 (4) | 0.088 (4) | |
N315 | 0.7477 (3) | 0.4260 (6) | 0.5647 (3) | 0.073 (3) | |
N301 | 0.8600 (3) | 0.7113 (6) | 1.1338 (3) | 0.083 (4) | |
N313 | 0.7200 (4) | 0.7538 (7) | 0.5592 (4) | 0.089 (3) | |
N324 | 0.4453 (4) | 0.7714 (7) | 0.1820 (4) | 0.080 (4) | |
N319 | 0.5481 (4) | 0.2309 (8) | 0.3232 (3) | 0.076 (3) | |
N318 | 0.6030 (3) | 0.2184 (6) | 0.4123 (3) | 0.080 (3) | |
N307 | 0.5617 (4) | 0.7328 (7) | 0.8296 (3) | 0.080 (3) | |
N306 | 0.6101 (4) | 0.7198 (6) | 0.9215 (3) | 0.081 (4) | |
N322 | 0.5519 (4) | 0.5315 (6) | 0.1706 (3) | 0.077 (3) | |
C362 | 0.5255 (4) | 0.5393 (7) | 0.1949 (3) | 0.062 (3) | |
N310 | 0.5646 (4) | 1.0247 (7) | 0.6747 (3) | 0.074 (3) | |
C309 | 0.7145 (4) | 1.0782 (6) | 1.0538 (3) | 0.064 (3) | |
C357 | 0.5464 (5) | 0.3464 (7) | 0.2602 (4) | 0.071 (4) | |
C344 | 0.6938 (4) | 0.3496 (7) | 0.5031 (4) | 0.073 (4) | |
C327 | 0.5100 (4) | 1.1133 (7) | 0.6948 (4) | 0.067 (3) | |
C325 | 0.5371 (4) | 1.0334 (7) | 0.6991 (3) | 0.059 (3) | |
N317 | 0.8549 (4) | 0.1954 (6) | 0.6264 (3) | 0.087 (4) | |
N308 | 0.5892 (4) | 0.8913 (6) | 0.7097 (3) | 0.078 (3) | |
C306 | 0.7536 (4) | 0.8503 (6) | 1.0646 (4) | 0.064 (3) | |
N323 | 0.6668 (7) | 0.4173 (8) | 0.0991 (4) | 0.115 (6) | |
C343 | 0.7506 (4) | 0.3397 (6) | 0.5544 (4) | 0.066 (3) | |
C328 | 0.4865 (4) | 1.1363 (8) | 0.7223 (4) | 0.073 (4) | |
H328 | 0.488677 | 1.101218 | 0.745587 | 0.088* | |
C308 | 0.6958 (4) | 0.8551 (7) | 1.0135 (3) | 0.067 (3) | |
C370 | 0.4993 (4) | 0.6209 (8) | 0.1908 (4) | 0.072 (4) | |
C321 | 0.5612 (5) | 0.8460 (8) | 0.7655 (4) | 0.074 (4) | |
C316 | 0.6659 (4) | 0.8075 (7) | 0.9815 (3) | 0.065 (3) | |
C360 | 0.5489 (4) | 0.4112 (7) | 0.2268 (3) | 0.065 (3) | |
C307 | 0.7178 (4) | 0.9804 (6) | 1.0489 (3) | 0.059 (3) | |
C324 | 0.5612 (5) | 0.9066 (8) | 0.7317 (4) | 0.070 (4) | |
C303 | 0.7907 (4) | 0.8006 (7) | 1.0890 (4) | 0.070 (4) | |
C369 | 0.4726 (5) | 0.6414 (8) | 0.2171 (4) | 0.083 (5) | |
H369 | 0.472157 | 0.603518 | 0.239105 | 0.100* | |
N312 | 0.6798 (5) | 0.9052 (7) | 0.6053 (4) | 0.090 (4) | |
C352 | 0.6629 (4) | 0.3037 (7) | 0.4711 (4) | 0.072 (4) | |
C315 | 0.6734 (5) | 0.7209 (7) | 0.9725 (4) | 0.081 (4) | |
H315 | 0.698033 | 0.689976 | 0.987125 | 0.097* | |
C349 | 0.7940 (4) | 0.2003 (8) | 0.5727 (4) | 0.075 (4) | |
H349 | 0.775097 | 0.169905 | 0.551799 | 0.090* | |
C353 | 0.6673 (5) | 0.2152 (8) | 0.4625 (4) | 0.085 (4) | |
H353 | 0.691234 | 0.182216 | 0.476974 | 0.102* | |
C329 | 0.4592 (4) | 1.2102 (8) | 0.7167 (4) | 0.077 (4) | |
H329 | 0.443129 | 1.224302 | 0.736388 | 0.092* | |
C342 | 0.7175 (4) | 0.4721 (7) | 0.5403 (4) | 0.071 (4) | |
C339 | 0.7169 (4) | 0.5693 (8) | 0.5463 (4) | 0.073 (4) | |
C317 | 0.6298 (5) | 0.8510 (8) | 0.9591 (4) | 0.093 (5) | |
H317 | 0.623747 | 0.911622 | 0.964009 | 0.111* | |
C368 | 0.4468 (5) | 0.7163 (8) | 0.2112 (4) | 0.078 (4) | |
H368 | 0.428887 | 0.728374 | 0.229641 | 0.093* | |
C334 | 0.6219 (5) | 0.9363 (10) | 0.6549 (5) | 0.087 (4) | |
C345 | 0.7869 (4) | 0.2887 (7) | 0.5796 (4) | 0.074 (4) | |
C326 | 0.5911 (5) | 0.9530 (8) | 0.6811 (4) | 0.084 (4) | |
C358 | 0.5190 (5) | 0.3563 (9) | 0.2846 (4) | 0.081 (4) | |
H358 | 0.498156 | 0.403191 | 0.280545 | 0.097* | |
C359 | 0.5211 (5) | 0.2978 (9) | 0.3161 (4) | 0.084 (4) | |
H359 | 0.501663 | 0.306815 | 0.333523 | 0.101* | |
C354 | 0.6379 (5) | 0.1743 (7) | 0.4338 (4) | 0.084 (5) | |
H354 | 0.641806 | 0.112977 | 0.428450 | 0.101* | |
C302 | 0.8182 (5) | 0.8413 (8) | 1.1206 (5) | 0.106 (6) | |
H302 | 0.814019 | 0.902305 | 1.126292 | 0.127* | |
C310 | 0.7388 (5) | 1.1217 (8) | 1.0861 (4) | 0.082 (4) | |
H310 | 0.757267 | 1.088915 | 1.106507 | 0.098* | |
C361 | 0.5774 (5) | 0.4572 (8) | 0.1759 (4) | 0.083 (4) | |
C318 | 0.6037 (5) | 0.8042 (8) | 0.9301 (5) | 0.107 (6) | |
H318 | 0.578996 | 0.833757 | 0.914889 | 0.128* | |
C350 | 0.6002 (5) | 0.3043 (8) | 0.4204 (5) | 0.108 (6) | |
H350 | 0.576419 | 0.336228 | 0.405084 | 0.130* | |
C331 | 0.5076 (5) | 1.1678 (9) | 0.6620 (5) | 0.091 (4) | |
H331 | 0.523896 | 1.156139 | 0.642182 | 0.109* | |
C311 | 0.7362 (6) | 1.2128 (9) | 1.0886 (5) | 0.100 (5) | |
H311 | 0.752093 | 1.242320 | 1.111464 | 0.119* | |
C304 | 0.7984 (4) | 0.7127 (8) | 1.0804 (4) | 0.079 (4) | |
H304 | 0.779851 | 0.682832 | 1.059034 | 0.095* | |
C305 | 0.8341 (4) | 0.6685 (8) | 1.1036 (5) | 0.087 (5) | |
H305 | 0.840060 | 0.608293 | 1.097985 | 0.104* | |
C313 | 0.6881 (6) | 1.1292 (8) | 1.0251 (4) | 0.093 (5) | |
H313 | 0.669024 | 1.101652 | 1.003443 | 0.111* | |
C337 | 0.7428 (7) | 0.6961 (10) | 0.5863 (6) | 0.110 (6) | |
H337 | 0.759358 | 0.718698 | 0.610598 | 0.132* | |
C340 | 0.6913 (5) | 0.6268 (9) | 0.5202 (5) | 0.092 (5) | |
H340 | 0.671126 | 0.604320 | 0.497881 | 0.110* | |
C314 | 0.6451 (5) | 0.6785 (8) | 0.9421 (4) | 0.088 (5) | |
H314 | 0.650753 | 0.618578 | 0.935706 | 0.106* | |
C312 | 0.6900 (6) | 1.2204 (9) | 1.0285 (4) | 0.097 (5) | |
H312 | 0.674548 | 1.255228 | 1.007073 | 0.116* | |
C301 | 0.8510 (5) | 0.7945 (8) | 1.1434 (5) | 0.113 (7) | |
H301 | 0.867912 | 0.821389 | 1.166484 | 0.135* | |
C341 | 0.6954 (6) | 0.7200 (9) | 0.5271 (5) | 0.094 (5) | |
H341 | 0.679676 | 0.759508 | 0.507791 | 0.113* | |
C351 | 0.6277 (5) | 0.3502 (8) | 0.4481 (5) | 0.100 (6) | |
H351 | 0.623614 | 0.412097 | 0.451988 | 0.120* | |
C320 | 0.5282 (6) | 0.8433 (10) | 0.7847 (5) | 0.093 (5) | |
H320 | 0.503539 | 0.880219 | 0.775876 | 0.112* | |
C363 | 0.6074 (5) | 0.4443 (9) | 0.1492 (5) | 0.089 (4) | |
C338 | 0.7423 (6) | 0.6062 (8) | 0.5792 (5) | 0.100 (5) | |
H338 | 0.760273 | 0.568294 | 0.597882 | 0.120* | |
C346 | 0.8153 (6) | 0.3302 (8) | 0.6102 (6) | 0.138 (9) | |
H346 | 0.812544 | 0.392008 | 0.615357 | 0.165* | |
C356 | 0.5704 (6) | 0.2709 (12) | 0.2630 (6) | 0.109 (6) | |
H356 | 0.587096 | 0.256051 | 0.243781 | 0.131* | |
C348 | 0.8289 (4) | 0.1541 (8) | 0.5963 (4) | 0.086 (5) | |
H348 | 0.834037 | 0.093394 | 0.590739 | 0.104* | |
C347 | 0.8475 (6) | 0.2798 (10) | 0.6330 (5) | 0.127 (8) | |
H347 | 0.865780 | 0.307873 | 0.655096 | 0.152* | |
C364 | 0.6438 (8) | 0.3891 (13) | 0.1611 (6) | 0.131 (8) | |
H364 | 0.650592 | 0.361161 | 0.186395 | 0.157* | |
C330 | 0.4789 (6) | 1.2429 (9) | 0.6596 (6) | 0.100 (6) | |
H330 | 0.477122 | 1.282360 | 0.637726 | 0.120* | |
C319 | 0.5294 (6) | 0.7871 (11) | 0.8175 (5) | 0.098 (5) | |
H319 | 0.506129 | 0.788863 | 0.831199 | 0.118* | |
C371 | 0.4981 (6) | 0.6776 (11) | 0.1597 (6) | 0.113 (6) | |
H371 | 0.515189 | 0.666859 | 0.140490 | 0.135* | |
C335 | 0.6193 (6) | 0.9794 (12) | 0.6189 (5) | 0.106 (6) | |
H335 | 0.597602 | 1.023780 | 0.611057 | 0.127* | |
C365 | 0.6698 (7) | 0.3785 (12) | 0.1320 (7) | 0.120 (7) | |
H365 | 0.692705 | 0.336110 | 0.138388 | 0.145* | |
C355 | 0.5694 (6) | 0.2145 (12) | 0.2964 (7) | 0.121 (7) | |
H355 | 0.585875 | 0.160925 | 0.298714 | 0.145* | |
C372 | 0.4704 (8) | 0.7532 (12) | 0.1570 (7) | 0.126 (8) | |
H372 | 0.470031 | 0.793322 | 0.135548 | 0.151* | |
C367 | 0.6060 (10) | 0.4874 (14) | 0.1141 (6) | 0.140 (9) | |
H367 | 0.583794 | 0.530571 | 0.105903 | 0.168* | |
C333 | 0.6572 (6) | 0.8785 (14) | 0.6658 (6) | 0.125 (7) | |
H333 | 0.663063 | 0.849386 | 0.690807 | 0.150* | |
C336 | 0.6465 (7) | 0.9604 (13) | 0.5946 (6) | 0.111 (6) | |
H336 | 0.641790 | 0.987350 | 0.569100 | 0.133* | |
C366 | 0.6339 (9) | 0.4723 (14) | 0.0910 (7) | 0.142 (9) | |
H366 | 0.629794 | 0.503980 | 0.066644 | 0.171* | |
C332 | 0.6837 (7) | 0.8651 (13) | 0.6383 (6) | 0.123 (7) | |
H332 | 0.706526 | 0.822631 | 0.644861 | 0.147* | |
C322 | 0.6003 (8) | 0.7996 (18) | 0.7829 (7) | 0.108 (6) | 0.638 (19) |
H322 | 0.625864 | 0.804786 | 0.772431 | 0.129* | 0.638 (19) |
C323 | 0.5993 (8) | 0.7467 (19) | 0.8159 (8) | 0.108 (6) | 0.638 (19) |
H323 | 0.625438 | 0.719311 | 0.829505 | 0.129* | 0.638 (19) |
I312 | 0.3733 (5) | 0.9044 (5) | 0.2245 (3) | 0.137 (2) | 0.59 (3) |
Zn36 | 0.4074 (4) | 0.8690 (6) | 0.1656 (4) | 0.086 (2) | 0.59 (3) |
I311 | 0.4397 (3) | 0.9786 (7) | 0.1239 (6) | 0.155 (3) | 0.59 (3) |
I405 | 0.5996 (2) | 0.5016 (6) | 0.86419 (18) | 0.104 (3) | 0.47 (4) |
Zn43 | 0.5580 (7) | 0.6513 (11) | 0.8785 (6) | 0.085 (3) | 0.47 (4) |
I406 | 0.4881 (6) | 0.6754 (9) | 0.9017 (3) | 0.138 (3) | 0.47 (4) |
I404 | 0.80515 (16) | 1.4194 (3) | 1.12191 (19) | 0.124 (2) | 0.318 (5) |
Zn42 | 0.7308 (3) | 1.3936 (4) | 1.0777 (3) | 0.087 (2) | 0.318 (5) |
I403 | 0.7051 (3) | 1.4816 (3) | 1.0147 (2) | 0.121 (2) | 0.318 (5) |
I408 | 0.6809 (8) | 0.9681 (6) | 0.4970 (4) | 0.182 (6) | 0.361 (12) |
Zn44 | 0.7128 (7) | 0.8931 (8) | 0.5621 (6) | 0.135 (6) | 0.361 (12) |
I407 | 0.7868 (6) | 0.9365 (7) | 0.6014 (5) | 0.199 (6) | 0.361 (12) |
I309 | 0.5905 (2) | 0.0056 (4) | 0.35537 (17) | 0.1013 (12) | 0.75 (3) |
Zn35 | 0.5588 (3) | 0.1515 (5) | 0.37186 (18) | 0.0665 (16) | 0.75 (3) |
I310 | 0.48667 (12) | 0.1655 (4) | 0.3962 (2) | 0.1080 (14) | 0.75 (3) |
Zn41 | 0.91526 (15) | 0.6415 (5) | 1.1715 (3) | 0.0715 (15) | 0.5238 |
I402 | 0.9440 (2) | 0.5279 (5) | 1.1308 (2) | 0.1124 (12) | 0.5238 |
I401 | 0.88343 (19) | 0.6005 (4) | 1.2307 (2) | 0.142 (2) | 0.5238 |
C7A | 0.3242 (6) | 0.9578 (10) | 0.7264 (7) | 0.071 (5) | 0.4563 |
C1A | 0.3161 (5) | 0.6790 (7) | 0.6988 (6) | 0.081 (6) | 0.4563 |
H1A | 0.314546 | 0.617365 | 0.692327 | 0.098* | 0.4563 |
C2A | 0.3223 (5) | 0.7416 (10) | 0.6707 (4) | 0.072 (5) | 0.4563 |
H2A | 0.324924 | 0.722697 | 0.644996 | 0.086* | 0.4563 |
C3A | 0.3246 (4) | 0.8319 (9) | 0.6802 (4) | 0.060 (4) | 0.4563 |
H3A | 0.328837 | 0.874625 | 0.661033 | 0.072* | 0.4563 |
C4A | 0.3208 (5) | 0.8595 (7) | 0.7179 (5) | 0.065 (4) | 0.4563 |
C5A | 0.3146 (5) | 0.7970 (10) | 0.7460 (4) | 0.071 (5) | 0.4563 |
C6A | 0.3123 (5) | 0.7067 (9) | 0.7365 (5) | 0.081 (6) | 0.4563 |
H6A | 0.308078 | 0.663965 | 0.755695 | 0.097* | 0.4563 |
O2A | 0.3923 (5) | 0.9300 (12) | 0.7690 (6) | 0.080 (5) | 0.4563 |
C8A | 0.3612 (7) | 0.9906 (11) | 0.7523 (8) | 0.077 (6) | 0.4563 |
C9A | 0.3643 (9) | 1.0812 (12) | 0.7607 (9) | 0.089 (7) | 0.4563 |
H9A | 0.389562 | 1.104029 | 0.777992 | 0.107* | 0.4563 |
C11A | 0.2952 (9) | 1.1062 (13) | 0.7173 (9) | 0.098 (8) | 0.4563 |
H11A | 0.273686 | 1.146472 | 0.704040 | 0.117* | 0.4563 |
O1A | 0.2910 (5) | 0.7688 (13) | 0.8086 (6) | 0.081 (5) | 0.4563 |
H1AA | 0.291891 | 0.717628 | 0.798919 | 0.121* | 0.4563 |
C10A | 0.3309 (9) | 1.1386 (14) | 0.7442 (9) | 0.099 (8) | 0.4563 |
H10A | 0.332535 | 1.199975 | 0.751165 | 0.119* | 0.4563 |
C14A | 0.4310 (9) | 0.961 (3) | 0.7953 (13) | 0.128 (14) | 0.4563 |
H14A | 0.450859 | 0.986112 | 0.779757 | 0.192* | 0.4563 |
H14B | 0.445234 | 0.910264 | 0.811016 | 0.192* | 0.4563 |
H14C | 0.423434 | 1.006189 | 0.813083 | 0.192* | 0.4563 |
C422 | 0.5744 (16) | 0.7556 (18) | 0.7636 (9) | 0.108 (6) | 0.362 (19) |
H422 | 0.581482 | 0.732045 | 0.740078 | 0.129* | 0.362 (19) |
C423 | 0.5766 (17) | 0.703 (2) | 0.7972 (9) | 0.108 (6) | 0.362 (19) |
H423 | 0.588725 | 0.644445 | 0.797738 | 0.129* | 0.362 (19) |
O3A | 0.2555 (6) | 0.9762 (12) | 0.6846 (6) | 0.089 (5) | 0.4563 |
C12A | 0.2905 (7) | 1.0151 (12) | 0.7097 (7) | 0.078 (6) | 0.4563 |
C15A | 0.2183 (11) | 1.033 (3) | 0.6713 (11) | 0.115 (12) | 0.4563 |
H15A | 0.222246 | 1.066412 | 0.647976 | 0.172* | 0.4563 |
H15B | 0.215249 | 1.073999 | 0.692579 | 0.172* | 0.4563 |
H15C | 0.192081 | 0.995663 | 0.664323 | 0.172* | 0.4563 |
C13A | 0.3111 (9) | 0.8309 (16) | 0.7869 (6) | 0.087 (6) | 0.4563 |
H13A | 0.340689 | 0.844616 | 0.802275 | 0.104* | 0.4563 |
H13B | 0.294190 | 0.887048 | 0.783827 | 0.104* | 0.4563 |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
I409 | 0.135 (11) | 0.039 (3) | 0.157 (10) | −0.022 (4) | −0.098 (9) | 0.013 (5) |
I301 | 0.090 (4) | 0.0730 (18) | 0.124 (3) | 0.0103 (17) | −0.006 (2) | 0.0266 (18) |
I308 | 0.1150 (18) | 0.0418 (8) | 0.1101 (16) | 0.0182 (9) | 0.0390 (13) | 0.0168 (9) |
I305 | 0.326 (13) | 0.038 (2) | 0.173 (6) | −0.005 (2) | −0.144 (8) | −0.016 (2) |
I412 | 0.061 (3) | 0.079 (2) | 0.111 (3) | 0.006 (2) | −0.028 (2) | −0.035 (2) |
I302 | 0.103 (4) | 0.058 (2) | 0.253 (5) | 0.012 (2) | −0.097 (3) | −0.067 (2) |
I410 | 0.201 (11) | 0.169 (10) | 0.061 (6) | −0.084 (7) | 0.020 (5) | 0.000 (5) |
I411 | 0.111 (3) | 0.0262 (18) | 0.121 (4) | −0.0027 (16) | −0.036 (2) | 0.0083 (15) |
I307 | 0.0944 (14) | 0.0487 (12) | 0.148 (2) | −0.0040 (8) | −0.0021 (12) | −0.0117 (10) |
I306 | 0.129 (5) | 0.230 (8) | 0.076 (3) | −0.098 (5) | 0.007 (2) | −0.025 (3) |
I303 | 0.201 (3) | 0.0593 (9) | 0.0986 (13) | 0.0568 (13) | 0.0560 (15) | 0.0424 (9) |
I304 | 0.1220 (16) | 0.0397 (7) | 0.1719 (19) | −0.0199 (8) | 0.0383 (14) | −0.0013 (9) |
Zn45 | 0.040 (6) | 0.053 (6) | 0.116 (10) | −0.008 (5) | −0.031 (6) | 0.033 (5) |
Zn31 | 0.025 (3) | 0.043 (2) | 0.129 (3) | −0.014 (3) | −0.050 (3) | 0.0057 (19) |
Zn33 | 0.078 (6) | 0.052 (3) | 0.060 (3) | −0.037 (4) | −0.036 (4) | 0.0128 (18) |
Zn46 | 0.038 (4) | 0.028 (3) | 0.102 (4) | 0.021 (3) | −0.039 (4) | −0.012 (2) |
Zn34 | 0.085 (2) | 0.038 (2) | 0.096 (3) | 0.0075 (14) | 0.0134 (19) | 0.0021 (17) |
Zn32 | 0.122 (3) | 0.0254 (11) | 0.091 (2) | 0.0090 (14) | 0.029 (2) | 0.0112 (11) |
N304 | 0.080 (6) | 0.024 (4) | 0.075 (6) | −0.002 (4) | −0.028 (5) | 0.010 (4) |
N302 | 0.077 (6) | 0.029 (4) | 0.072 (6) | 0.002 (4) | −0.022 (5) | 0.011 (4) |
N316 | 0.073 (5) | 0.036 (4) | 0.074 (6) | 0.002 (4) | −0.016 (5) | 0.016 (4) |
N309 | 0.081 (6) | 0.051 (5) | 0.053 (5) | 0.007 (4) | −0.009 (5) | 0.006 (4) |
N314 | 0.081 (6) | 0.033 (4) | 0.097 (7) | 0.008 (4) | −0.019 (6) | 0.018 (4) |
N303 | 0.071 (5) | 0.026 (4) | 0.066 (5) | −0.005 (4) | −0.020 (4) | 0.006 (3) |
N320 | 0.088 (6) | 0.036 (4) | 0.068 (6) | 0.001 (4) | −0.015 (5) | 0.002 (4) |
N311 | 0.067 (6) | 0.046 (5) | 0.085 (8) | 0.001 (4) | −0.022 (6) | 0.002 (5) |
N321 | 0.093 (7) | 0.042 (5) | 0.062 (6) | 0.004 (5) | 0.001 (6) | −0.004 (4) |
N305 | 0.146 (11) | 0.033 (5) | 0.085 (8) | 0.008 (6) | 0.028 (7) | 0.011 (5) |
N315 | 0.079 (6) | 0.035 (4) | 0.087 (7) | −0.005 (4) | −0.025 (5) | 0.014 (4) |
N301 | 0.082 (6) | 0.038 (5) | 0.100 (8) | −0.015 (4) | −0.045 (6) | 0.016 (5) |
N313 | 0.121 (9) | 0.040 (5) | 0.104 (9) | 0.003 (6) | 0.018 (8) | −0.002 (6) |
N324 | 0.091 (7) | 0.040 (5) | 0.087 (8) | 0.000 (5) | −0.031 (6) | 0.004 (5) |
N319 | 0.087 (7) | 0.068 (7) | 0.069 (7) | −0.001 (6) | 0.007 (6) | 0.005 (5) |
N318 | 0.087 (7) | 0.045 (5) | 0.088 (7) | −0.006 (5) | −0.029 (6) | 0.024 (5) |
N307 | 0.096 (7) | 0.059 (6) | 0.071 (7) | 0.009 (6) | −0.016 (6) | 0.013 (5) |
N306 | 0.113 (8) | 0.043 (5) | 0.066 (6) | −0.012 (5) | −0.034 (6) | 0.017 (4) |
N322 | 0.102 (8) | 0.042 (5) | 0.073 (7) | −0.003 (5) | −0.012 (6) | 0.003 (5) |
C362 | 0.087 (8) | 0.042 (6) | 0.048 (6) | −0.001 (5) | −0.008 (6) | 0.005 (5) |
N310 | 0.083 (7) | 0.053 (6) | 0.069 (7) | 0.000 (5) | −0.020 (6) | 0.006 (5) |
C309 | 0.102 (8) | 0.024 (5) | 0.058 (6) | 0.000 (5) | −0.001 (6) | 0.005 (4) |
C357 | 0.104 (9) | 0.036 (5) | 0.064 (7) | 0.009 (6) | −0.007 (7) | −0.002 (5) |
C344 | 0.081 (7) | 0.037 (5) | 0.083 (8) | −0.009 (5) | −0.023 (6) | 0.022 (5) |
C327 | 0.074 (7) | 0.047 (6) | 0.062 (7) | 0.006 (5) | −0.026 (6) | 0.013 (5) |
C325 | 0.073 (7) | 0.044 (6) | 0.051 (6) | 0.002 (5) | −0.009 (6) | 0.001 (5) |
N317 | 0.102 (8) | 0.044 (5) | 0.087 (7) | −0.006 (5) | −0.044 (6) | 0.011 (5) |
N308 | 0.116 (9) | 0.046 (5) | 0.065 (6) | 0.021 (6) | 0.002 (6) | 0.009 (5) |
C306 | 0.069 (6) | 0.028 (5) | 0.081 (7) | 0.000 (4) | −0.018 (6) | 0.014 (5) |
N323 | 0.220 (18) | 0.040 (6) | 0.102 (10) | −0.022 (9) | 0.071 (11) | 0.005 (6) |
C343 | 0.079 (7) | 0.029 (5) | 0.079 (8) | −0.003 (5) | −0.009 (6) | 0.008 (5) |
C328 | 0.087 (8) | 0.052 (7) | 0.063 (8) | 0.008 (6) | −0.023 (7) | 0.006 (5) |
C308 | 0.083 (7) | 0.032 (5) | 0.071 (7) | −0.001 (5) | −0.017 (6) | 0.007 (5) |
C370 | 0.085 (8) | 0.051 (7) | 0.066 (8) | 0.002 (6) | −0.016 (7) | 0.007 (6) |
C321 | 0.108 (10) | 0.049 (6) | 0.053 (7) | 0.021 (6) | −0.011 (7) | 0.010 (5) |
C316 | 0.077 (7) | 0.043 (6) | 0.064 (7) | −0.002 (5) | −0.013 (6) | 0.013 (5) |
C360 | 0.090 (8) | 0.038 (5) | 0.053 (7) | 0.001 (5) | −0.020 (6) | −0.005 (5) |
C307 | 0.068 (6) | 0.035 (5) | 0.059 (6) | 0.001 (4) | −0.021 (5) | 0.005 (4) |
C324 | 0.095 (8) | 0.048 (6) | 0.054 (7) | 0.023 (6) | −0.012 (7) | 0.002 (5) |
C303 | 0.067 (6) | 0.040 (5) | 0.086 (8) | −0.008 (5) | −0.026 (6) | 0.026 (5) |
C369 | 0.129 (12) | 0.046 (6) | 0.056 (7) | −0.002 (7) | −0.025 (8) | 0.010 (5) |
N312 | 0.130 (10) | 0.050 (6) | 0.095 (9) | 0.015 (6) | 0.038 (8) | 0.003 (6) |
C352 | 0.078 (7) | 0.042 (6) | 0.079 (8) | −0.004 (5) | −0.026 (6) | 0.016 (5) |
C315 | 0.109 (9) | 0.032 (5) | 0.077 (8) | −0.003 (6) | −0.037 (7) | 0.008 (5) |
C349 | 0.079 (7) | 0.047 (6) | 0.079 (8) | 0.007 (5) | −0.029 (6) | −0.006 (5) |
C353 | 0.106 (10) | 0.045 (6) | 0.085 (9) | 0.007 (6) | −0.024 (8) | 0.010 (6) |
C329 | 0.076 (7) | 0.056 (7) | 0.078 (8) | −0.002 (6) | −0.029 (6) | −0.008 (6) |
C342 | 0.070 (7) | 0.035 (5) | 0.094 (9) | 0.002 (5) | −0.015 (6) | 0.014 (5) |
C339 | 0.095 (8) | 0.043 (6) | 0.071 (8) | −0.001 (6) | −0.008 (7) | 0.010 (5) |
C317 | 0.098 (9) | 0.046 (6) | 0.103 (10) | 0.009 (6) | −0.050 (8) | 0.009 (6) |
C368 | 0.098 (9) | 0.042 (6) | 0.081 (8) | 0.000 (6) | −0.007 (7) | −0.008 (6) |
C334 | 0.111 (11) | 0.063 (8) | 0.087 (10) | 0.014 (8) | 0.017 (9) | 0.009 (7) |
C345 | 0.081 (7) | 0.041 (6) | 0.080 (8) | −0.002 (5) | −0.030 (6) | 0.021 (5) |
C326 | 0.119 (11) | 0.046 (6) | 0.073 (8) | 0.023 (7) | −0.014 (8) | 0.007 (6) |
C358 | 0.108 (10) | 0.068 (8) | 0.059 (8) | 0.024 (7) | −0.001 (7) | 0.017 (6) |
C359 | 0.103 (10) | 0.063 (8) | 0.081 (9) | 0.021 (7) | 0.010 (8) | 0.015 (7) |
C354 | 0.103 (9) | 0.033 (5) | 0.092 (9) | 0.007 (6) | −0.039 (8) | 0.004 (5) |
C302 | 0.120 (11) | 0.033 (6) | 0.121 (11) | −0.007 (6) | −0.074 (10) | −0.005 (6) |
C310 | 0.107 (10) | 0.043 (6) | 0.078 (8) | −0.006 (6) | −0.021 (7) | 0.005 (5) |
C361 | 0.123 (11) | 0.049 (7) | 0.070 (8) | 0.002 (7) | 0.003 (8) | −0.013 (6) |
C318 | 0.124 (11) | 0.037 (6) | 0.116 (11) | 0.005 (6) | −0.075 (10) | 0.001 (6) |
C350 | 0.117 (11) | 0.047 (7) | 0.119 (11) | 0.002 (7) | −0.070 (10) | 0.020 (7) |
C331 | 0.099 (10) | 0.060 (8) | 0.111 (11) | 0.019 (7) | 0.017 (9) | 0.035 (8) |
C311 | 0.137 (13) | 0.045 (7) | 0.104 (11) | −0.022 (8) | −0.005 (10) | −0.015 (7) |
C304 | 0.075 (7) | 0.044 (6) | 0.098 (9) | −0.001 (5) | −0.029 (7) | 0.000 (6) |
C305 | 0.069 (7) | 0.044 (6) | 0.122 (11) | 0.004 (5) | −0.038 (7) | 0.016 (6) |
C313 | 0.142 (13) | 0.036 (6) | 0.086 (9) | 0.016 (7) | −0.007 (9) | 0.003 (6) |
C337 | 0.156 (16) | 0.056 (8) | 0.112 (12) | −0.006 (9) | 0.012 (11) | 0.005 (8) |
C340 | 0.116 (11) | 0.047 (7) | 0.099 (10) | 0.018 (7) | −0.008 (9) | 0.013 (7) |
C314 | 0.116 (10) | 0.043 (6) | 0.079 (8) | 0.002 (6) | −0.038 (8) | 0.007 (5) |
C312 | 0.175 (16) | 0.043 (7) | 0.069 (8) | 0.018 (8) | 0.016 (9) | 0.002 (6) |
C301 | 0.119 (11) | 0.038 (6) | 0.131 (12) | −0.004 (6) | −0.089 (10) | 0.006 (7) |
C341 | 0.129 (12) | 0.044 (7) | 0.109 (12) | 0.026 (8) | 0.028 (10) | 0.027 (7) |
C351 | 0.097 (9) | 0.033 (5) | 0.132 (12) | 0.004 (6) | −0.060 (9) | 0.026 (6) |
C320 | 0.114 (11) | 0.066 (9) | 0.092 (11) | 0.005 (8) | 0.004 (9) | 0.042 (8) |
C363 | 0.113 (11) | 0.049 (7) | 0.103 (11) | 0.002 (7) | 0.019 (9) | −0.005 (7) |
C338 | 0.123 (12) | 0.040 (6) | 0.116 (12) | −0.009 (7) | −0.023 (10) | 0.006 (7) |
C346 | 0.159 (15) | 0.030 (6) | 0.165 (16) | −0.002 (7) | −0.103 (13) | −0.009 (7) |
C356 | 0.115 (12) | 0.097 (12) | 0.119 (13) | 0.033 (10) | 0.035 (11) | 0.033 (10) |
C348 | 0.094 (8) | 0.038 (6) | 0.099 (9) | 0.011 (6) | −0.046 (8) | 0.001 (6) |
C347 | 0.132 (13) | 0.066 (9) | 0.133 (13) | 0.002 (9) | −0.087 (12) | −0.005 (8) |
C364 | 0.20 (2) | 0.101 (14) | 0.114 (15) | 0.033 (14) | 0.086 (16) | 0.024 (11) |
C330 | 0.123 (12) | 0.052 (8) | 0.106 (12) | 0.019 (8) | −0.018 (10) | 0.033 (8) |
C319 | 0.107 (11) | 0.077 (9) | 0.102 (11) | 0.008 (8) | 0.003 (9) | 0.034 (8) |
C371 | 0.136 (14) | 0.079 (10) | 0.124 (14) | 0.013 (10) | 0.028 (11) | 0.050 (10) |
C335 | 0.131 (13) | 0.090 (11) | 0.103 (12) | 0.036 (10) | 0.036 (11) | 0.053 (10) |
C365 | 0.147 (17) | 0.065 (10) | 0.151 (19) | 0.020 (10) | 0.034 (15) | 0.001 (11) |
C355 | 0.122 (14) | 0.085 (12) | 0.144 (17) | 0.039 (10) | −0.002 (13) | 0.048 (12) |
C372 | 0.167 (19) | 0.067 (10) | 0.124 (16) | 0.032 (11) | −0.018 (14) | 0.031 (10) |
C367 | 0.24 (3) | 0.099 (14) | 0.099 (14) | 0.017 (15) | 0.082 (17) | 0.030 (11) |
C333 | 0.126 (14) | 0.128 (15) | 0.111 (13) | 0.067 (12) | 0.001 (11) | 0.049 (12) |
C336 | 0.133 (14) | 0.110 (14) | 0.102 (13) | 0.025 (12) | 0.052 (12) | 0.046 (11) |
C366 | 0.24 (3) | 0.076 (12) | 0.138 (19) | 0.026 (15) | 0.089 (19) | 0.025 (12) |
C332 | 0.167 (18) | 0.099 (13) | 0.118 (15) | 0.066 (13) | 0.064 (14) | 0.021 (11) |
C322 | 0.117 (14) | 0.100 (14) | 0.098 (13) | 0.043 (10) | 0.004 (9) | 0.053 (10) |
C323 | 0.117 (14) | 0.100 (14) | 0.098 (13) | 0.043 (10) | 0.004 (9) | 0.053 (10) |
I312 | 0.096 (4) | 0.116 (3) | 0.160 (3) | 0.029 (3) | −0.062 (3) | −0.071 (2) |
Zn36 | 0.060 (4) | 0.037 (2) | 0.133 (4) | 0.021 (3) | −0.047 (4) | −0.010 (2) |
I311 | 0.132 (2) | 0.051 (3) | 0.251 (8) | 0.001 (2) | −0.030 (4) | 0.033 (4) |
I405 | 0.150 (6) | 0.039 (2) | 0.092 (3) | −0.0066 (15) | −0.047 (3) | 0.0015 (15) |
Zn43 | 0.086 (7) | 0.068 (3) | 0.077 (4) | −0.049 (5) | −0.037 (5) | 0.023 (2) |
I406 | 0.136 (6) | 0.166 (5) | 0.106 (4) | −0.058 (4) | 0.012 (3) | 0.026 (4) |
I404 | 0.111 (3) | 0.066 (2) | 0.195 (5) | −0.019 (2) | 0.029 (3) | −0.039 (3) |
Zn42 | 0.108 (5) | 0.044 (3) | 0.113 (6) | −0.001 (3) | 0.032 (5) | 0.002 (3) |
I403 | 0.181 (5) | 0.063 (2) | 0.139 (4) | 0.041 (3) | 0.078 (4) | 0.041 (2) |
I408 | 0.351 (16) | 0.075 (3) | 0.170 (8) | 0.098 (7) | 0.170 (10) | 0.069 (4) |
Zn44 | 0.251 (18) | 0.029 (3) | 0.157 (13) | 0.015 (8) | 0.114 (12) | 0.009 (6) |
I407 | 0.279 (13) | 0.078 (4) | 0.281 (12) | −0.076 (7) | 0.154 (11) | −0.038 (6) |
I309 | 0.115 (2) | 0.0513 (12) | 0.1180 (16) | −0.0061 (13) | −0.022 (2) | −0.0071 (10) |
Zn35 | 0.069 (4) | 0.0523 (18) | 0.0647 (19) | −0.009 (2) | −0.017 (2) | 0.0112 (12) |
I310 | 0.1074 (18) | 0.136 (2) | 0.076 (2) | −0.0427 (13) | 0.0091 (12) | −0.0052 (17) |
Zn41 | 0.025 (3) | 0.0399 (18) | 0.122 (3) | −0.018 (2) | −0.049 (3) | 0.0162 (16) |
I402 | 0.090 (3) | 0.0520 (13) | 0.162 (3) | −0.0080 (16) | −0.050 (3) | −0.0397 (16) |
I401 | 0.0639 (19) | 0.117 (3) | 0.216 (4) | −0.0055 (15) | −0.0352 (19) | 0.117 (3) |
C7A | 0.088 (10) | 0.039 (7) | 0.088 (13) | 0.003 (7) | 0.024 (9) | 0.009 (7) |
C1A | 0.050 (11) | 0.053 (10) | 0.126 (14) | 0.005 (9) | −0.016 (11) | 0.006 (8) |
C2A | 0.043 (10) | 0.051 (8) | 0.106 (13) | 0.009 (8) | −0.018 (10) | −0.006 (8) |
C3A | 0.040 (9) | 0.043 (8) | 0.088 (10) | 0.014 (8) | −0.008 (9) | 0.005 (7) |
C4A | 0.054 (10) | 0.044 (7) | 0.094 (10) | 0.005 (7) | 0.009 (9) | 0.007 (6) |
C5A | 0.049 (10) | 0.056 (8) | 0.101 (10) | −0.001 (9) | −0.001 (9) | 0.021 (7) |
C6A | 0.048 (11) | 0.058 (9) | 0.126 (13) | −0.005 (9) | −0.007 (12) | 0.015 (9) |
O2A | 0.075 (9) | 0.063 (9) | 0.103 (13) | −0.005 (7) | 0.020 (8) | −0.001 (9) |
C8A | 0.091 (11) | 0.038 (8) | 0.104 (14) | −0.010 (7) | 0.026 (9) | 0.002 (8) |
C9A | 0.130 (16) | 0.045 (8) | 0.097 (17) | −0.016 (9) | 0.032 (13) | −0.004 (10) |
C11A | 0.152 (18) | 0.051 (9) | 0.095 (17) | 0.029 (10) | 0.037 (14) | 0.017 (10) |
O1A | 0.064 (9) | 0.076 (12) | 0.092 (12) | 0.015 (8) | −0.006 (8) | 0.040 (9) |
C10A | 0.158 (19) | 0.043 (11) | 0.107 (18) | 0.009 (10) | 0.051 (13) | 0.008 (11) |
C14A | 0.082 (16) | 0.09 (2) | 0.20 (3) | −0.008 (15) | −0.007 (17) | −0.04 (2) |
C422 | 0.117 (14) | 0.100 (14) | 0.098 (13) | 0.043 (10) | 0.004 (9) | 0.053 (10) |
C423 | 0.117 (14) | 0.100 (14) | 0.098 (13) | 0.043 (10) | 0.004 (9) | 0.053 (10) |
O3A | 0.122 (12) | 0.070 (10) | 0.073 (11) | 0.045 (9) | 0.016 (9) | 0.008 (8) |
C12A | 0.120 (12) | 0.052 (9) | 0.067 (12) | 0.027 (8) | 0.034 (9) | 0.014 (8) |
C15A | 0.136 (18) | 0.10 (2) | 0.10 (2) | 0.070 (18) | 0.026 (17) | 0.031 (19) |
C13A | 0.086 (15) | 0.071 (13) | 0.101 (12) | 0.008 (12) | 0.014 (12) | 0.028 (9) |
Geometric parameters (Å, º) top I409—Zn45 | 2.56 (3) | C329—H329 | 0.9500 |
I301—Zn31 | 2.456 (14) | C342—C339 | 1.471 (16) |
I308—Zn34 | 2.539 (7) | C339—C340 | 1.377 (17) |
I305—Zn33 | 2.37 (2) | C339—C338 | 1.362 (18) |
I412—Zn46 | 2.463 (17) | C317—H317 | 0.9500 |
I302—Zn31 | 2.583 (16) | C317—C318 | 1.349 (17) |
I410—Zn45 | 2.40 (3) | C368—H368 | 0.9500 |
I411—Zn46 | 2.564 (17) | C334—C326 | 1.47 (2) |
I307—Zn34 | 2.526 (5) | C334—C335 | 1.39 (2) |
I306—Zn33 | 2.556 (19) | C334—C333 | 1.40 (2) |
I303—Zn32 | 2.520 (4) | C345—C346 | 1.380 (16) |
I304—Zn32 | 2.526 (5) | C358—H358 | 0.9500 |
Zn45—N319 | 2.08 (3) | C358—C359 | 1.386 (19) |
Zn45—N318 | 2.19 (2) | C359—H359 | 0.9500 |
Zn31—N311i | 2.261 (12) | C354—H354 | 0.9500 |
Zn31—N301 | 1.997 (12) | C302—H302 | 0.9500 |
Zn33—N307 | 2.004 (18) | C302—C301 | 1.355 (16) |
Zn33—N306 | 1.971 (16) | C310—H310 | 0.9500 |
Zn46—N324 | 2.255 (16) | C310—C311 | 1.371 (18) |
Zn46—N317ii | 2.039 (14) | C361—C363 | 1.46 (2) |
Zn34—N313 | 2.064 (13) | C318—H318 | 0.9500 |
Zn34—N312 | 2.078 (16) | C350—H350 | 0.9500 |
Zn32—N305 | 2.110 (10) | C350—C351 | 1.337 (17) |
Zn32—N323iii | 1.964 (16) | C331—H331 | 0.9500 |
N304—C308 | 1.335 (13) | C331—C330 | 1.43 (2) |
N304—C307 | 1.324 (12) | C311—H311 | 0.9500 |
N302—C306 | 1.307 (13) | C304—H304 | 0.9500 |
N302—C308 | 1.361 (13) | C304—C305 | 1.403 (15) |
N316—C344 | 1.351 (13) | C305—H305 | 0.9500 |
N316—C343 | 1.308 (14) | C313—H313 | 0.9500 |
N309—C325 | 1.329 (15) | C313—C312 | 1.371 (18) |
N309—C324 | 1.341 (15) | C337—H337 | 0.9500 |
N314—C344 | 1.347 (15) | C337—C338 | 1.37 (2) |
N314—C342 | 1.344 (15) | C340—H340 | 0.9500 |
N303—C306 | 1.344 (13) | C340—C341 | 1.419 (19) |
N303—C307 | 1.332 (12) | C314—H314 | 0.9500 |
N320—C362 | 1.353 (15) | C312—H312 | 0.9500 |
N320—C360 | 1.351 (15) | C301—H301 | 0.9500 |
N311—C329 | 1.299 (17) | C341—H341 | 0.9500 |
N311—C330 | 1.31 (2) | C351—H351 | 0.9500 |
N311—Zn41iv | 1.921 (12) | C320—H320 | 0.9500 |
N321—C360 | 1.289 (17) | C320—C319 | 1.40 (2) |
N321—C361 | 1.339 (17) | C363—C364 | 1.40 (3) |
N305—C311 | 1.345 (19) | C363—C367 | 1.36 (2) |
N305—C312 | 1.296 (19) | C338—H338 | 0.9500 |
N305—Zn42 | 2.126 (13) | C346—H346 | 0.9500 |
N315—C343 | 1.350 (14) | C346—C347 | 1.374 (18) |
N315—C342 | 1.323 (13) | C356—H356 | 0.9500 |
N301—C305 | 1.342 (15) | C356—C355 | 1.43 (2) |
N301—C301 | 1.335 (17) | C348—H348 | 0.9500 |
N301—Zn41 | 2.206 (11) | C347—H347 | 0.9500 |
N313—C337 | 1.36 (2) | C364—H364 | 0.9500 |
N313—C341 | 1.31 (2) | C364—C365 | 1.43 (3) |
N313—Zn44 | 2.104 (16) | C330—H330 | 0.9500 |
N324—C368 | 1.294 (18) | C319—H319 | 0.9500 |
N324—C372 | 1.31 (3) | C371—H371 | 0.9500 |
N324—Zn36 | 1.897 (15) | C371—C372 | 1.42 (3) |
N319—C359 | 1.304 (17) | C335—H335 | 0.9500 |
N319—C355 | 1.27 (2) | C335—C336 | 1.34 (2) |
N319—Zn35 | 2.025 (13) | C365—H365 | 0.9500 |
N318—C354 | 1.360 (14) | C355—H355 | 0.9500 |
N318—C350 | 1.323 (17) | C372—H372 | 0.9500 |
N318—Zn35 | 2.018 (12) | C367—H367 | 0.9500 |
N307—C319 | 1.300 (18) | C367—C366 | 1.32 (3) |
N307—C323 | 1.37 (3) | C333—H333 | 0.9500 |
N307—Zn43 | 2.10 (2) | C333—C332 | 1.40 (3) |
N307—C423 | 1.37 (3) | C336—H336 | 0.9500 |
N306—C318 | 1.325 (16) | C366—H366 | 0.9500 |
N306—C314 | 1.331 (15) | C332—H332 | 0.9500 |
N306—Zn43 | 2.219 (19) | C322—H322 | 0.9500 |
N322—C362 | 1.300 (17) | C322—C323 | 1.39 (3) |
N322—C361 | 1.364 (17) | C323—H323 | 0.9500 |
C362—C370 | 1.464 (17) | I312—Zn36 | 2.541 (14) |
N310—C325 | 1.329 (17) | Zn36—I311 | 2.528 (15) |
N310—C326 | 1.350 (16) | I405—Zn43 | 2.69 (3) |
C309—C307 | 1.482 (13) | Zn43—I406 | 2.52 (2) |
C309—C310 | 1.375 (16) | I404—Zn42 | 2.539 (10) |
C309—C313 | 1.382 (16) | Zn42—I403 | 2.524 (10) |
C357—C360 | 1.521 (18) | I408—Zn44 | 2.522 (16) |
C357—C358 | 1.33 (2) | Zn44—I407 | 2.521 (19) |
C357—C356 | 1.35 (2) | I309—Zn35 | 2.515 (9) |
C344—C352 | 1.478 (15) | Zn35—I310 | 2.584 (9) |
C327—C325 | 1.458 (16) | Zn41—I402 | 2.491 (13) |
C327—C328 | 1.361 (19) | Zn41—I401 | 2.524 (12) |
C327—C331 | 1.384 (18) | C7A—C4A | 1.501 (15) |
N317—C348 | 1.332 (14) | C7A—C8A | 1.400 (15) |
N317—C347 | 1.315 (19) | C7A—C12A | 1.391 (15) |
N317—Zn36v | 2.132 (13) | C1A—H1A | 0.9500 |
N308—C324 | 1.296 (18) | C1A—C2A | 1.3900 |
N308—C326 | 1.362 (17) | C1A—C6A | 1.3900 |
C306—C303 | 1.488 (13) | C2A—H2A | 0.9500 |
N323—C365 | 1.26 (2) | C2A—C3A | 1.3900 |
N323—C366 | 1.31 (3) | C3A—H3A | 0.9500 |
N323—Zn42vi | 2.31 (2) | C3A—C4A | 1.3900 |
C343—C345 | 1.492 (14) | C4A—C5A | 1.3900 |
C328—H328 | 0.9500 | C5A—C6A | 1.3900 |
C328—C329 | 1.389 (17) | C5A—C13A | 1.523 (18) |
C308—C316 | 1.476 (15) | C6A—H6A | 0.9500 |
C370—C369 | 1.39 (2) | O2A—C8A | 1.371 (16) |
C370—C371 | 1.36 (2) | O2A—C14A | 1.432 (14) |
C321—C324 | 1.475 (18) | C8A—C9A | 1.388 (15) |
C321—C320 | 1.34 (2) | C9A—H9A | 0.9500 |
C321—C322 | 1.43 (2) | C9A—C10A | 1.384 (16) |
C321—C422 | 1.42 (3) | C11A—H11A | 0.9500 |
C316—C315 | 1.366 (16) | C11A—C10A | 1.386 (16) |
C316—C317 | 1.397 (15) | C11A—C12A | 1.391 (16) |
C303—C302 | 1.381 (15) | O1A—H1AA | 0.8400 |
C303—C304 | 1.383 (17) | O1A—C13A | 1.421 (14) |
C369—H369 | 0.9500 | C10A—H10A | 0.9500 |
C369—C368 | 1.376 (18) | C14A—H14A | 0.9800 |
N312—C336 | 1.32 (2) | C14A—H14B | 0.9800 |
N312—C332 | 1.27 (2) | C14A—H14C | 0.9800 |
N312—Zn44 | 1.99 (2) | C422—H422 | 0.9500 |
C352—C353 | 1.372 (17) | C422—C423 | 1.39 (3) |
C352—C351 | 1.406 (14) | C423—H423 | 0.9500 |
C315—H315 | 0.9500 | O3A—C12A | 1.379 (17) |
C315—C314 | 1.381 (16) | O3A—C15A | 1.437 (14) |
C349—H349 | 0.9500 | C15A—H15A | 0.9800 |
C349—C345 | 1.373 (16) | C15A—H15B | 0.9800 |
C349—C348 | 1.404 (14) | C15A—H15C | 0.9800 |
C353—H353 | 0.9500 | C13A—H13A | 0.9900 |
C353—C354 | 1.351 (17) | C13A—H13B | 0.9900 |
| | | |
I410—Zn45—I409 | 126.2 (11) | C309—C310—H310 | 120.3 |
N319—Zn45—I409 | 103.8 (11) | C311—C310—C309 | 119.5 (12) |
N319—Zn45—I410 | 119.7 (10) | C311—C310—H310 | 120.3 |
N319—Zn45—N318 | 96.7 (10) | N321—C361—N322 | 123.2 (15) |
N318—Zn45—I409 | 97.9 (7) | N321—C361—C363 | 119.3 (13) |
N318—Zn45—I410 | 106.2 (11) | N322—C361—C363 | 117.5 (13) |
I301—Zn31—I302 | 127.8 (5) | N306—C318—C317 | 124.3 (11) |
N311i—Zn31—I301 | 109.1 (6) | N306—C318—H318 | 117.8 |
N311i—Zn31—I302 | 103.4 (5) | C317—C318—H318 | 117.8 |
N301—Zn31—I301 | 109.2 (6) | N318—C350—H350 | 117.0 |
N301—Zn31—I302 | 106.5 (7) | N318—C350—C351 | 126.1 (11) |
N301—Zn31—N311i | 96.1 (5) | C351—C350—H350 | 117.0 |
I305—Zn33—I306 | 118.9 (8) | C327—C331—H331 | 122.0 |
N307—Zn33—I305 | 109.5 (8) | C327—C331—C330 | 116.0 (16) |
N307—Zn33—I306 | 103.2 (7) | C330—C331—H331 | 122.0 |
N306—Zn33—I305 | 114.0 (8) | N305—C311—C310 | 121.7 (13) |
N306—Zn33—I306 | 101.9 (8) | N305—C311—H311 | 119.2 |
N306—Zn33—N307 | 108.3 (8) | C310—C311—H311 | 119.2 |
I412—Zn46—I411 | 127.6 (5) | C303—C304—H304 | 120.6 |
N324—Zn46—I412 | 109.8 (7) | C303—C304—C305 | 118.8 (11) |
N324—Zn46—I411 | 100.9 (6) | C305—C304—H304 | 120.6 |
N317ii—Zn46—I412 | 108.9 (7) | N301—C305—C304 | 120.1 (11) |
N317ii—Zn46—I411 | 110.8 (8) | N301—C305—H305 | 120.0 |
N317ii—Zn46—N324 | 93.0 (6) | C304—C305—H305 | 120.0 |
I307—Zn34—I308 | 122.0 (3) | C309—C313—H313 | 120.6 |
N313—Zn34—I308 | 109.0 (5) | C312—C313—C309 | 118.8 (13) |
N313—Zn34—I307 | 108.8 (4) | C312—C313—H313 | 120.6 |
N313—Zn34—N312 | 100.3 (6) | N313—C337—H337 | 119.4 |
N312—Zn34—I308 | 103.9 (4) | N313—C337—C338 | 121.1 (16) |
N312—Zn34—I307 | 110.7 (5) | C338—C337—H337 | 119.4 |
I303—Zn32—I304 | 120.99 (14) | C339—C340—H340 | 120.5 |
N305—Zn32—I303 | 111.3 (4) | C339—C340—C341 | 119.0 (14) |
N305—Zn32—I304 | 104.8 (4) | C341—C340—H340 | 120.5 |
N323iii—Zn32—I303 | 111.6 (6) | N306—C314—C315 | 121.5 (12) |
N323iii—Zn32—I304 | 103.8 (6) | N306—C314—H314 | 119.3 |
N323iii—Zn32—N305 | 102.6 (5) | C315—C314—H314 | 119.3 |
C307—N304—C308 | 117.0 (8) | N305—C312—C313 | 123.2 (13) |
C306—N302—C308 | 115.1 (9) | N305—C312—H312 | 118.4 |
C343—N316—C344 | 114.8 (10) | C313—C312—H312 | 118.4 |
C325—N309—C324 | 115.5 (12) | N301—C301—C302 | 121.0 (11) |
C342—N314—C344 | 115.4 (8) | N301—C301—H301 | 119.5 |
C307—N303—C306 | 115.2 (8) | C302—C301—H301 | 119.5 |
C360—N320—C362 | 113.2 (12) | N313—C341—C340 | 122.7 (12) |
C329—N311—Zn31iv | 121.8 (12) | N313—C341—H341 | 118.7 |
C329—N311—C330 | 118.2 (12) | C340—C341—H341 | 118.7 |
C329—N311—Zn41iv | 126.9 (12) | C352—C351—H351 | 121.2 |
C330—N311—Zn31iv | 119.5 (9) | C350—C351—C352 | 117.6 (11) |
C330—N311—Zn41iv | 114.9 (10) | C350—C351—H351 | 121.2 |
C360—N321—C361 | 116.5 (12) | C321—C320—H320 | 119.3 |
C311—N305—Zn32 | 124.1 (10) | C321—C320—C319 | 121.4 (15) |
C311—N305—Zn42 | 101.6 (9) | C319—C320—H320 | 119.3 |
C312—N305—Zn32 | 117.3 (9) | C364—C363—C361 | 119.2 (15) |
C312—N305—C311 | 118.6 (11) | C367—C363—C361 | 126.0 (17) |
C312—N305—Zn42 | 138.9 (9) | C367—C363—C364 | 114.5 (19) |
C342—N315—C343 | 114.4 (9) | C339—C338—C337 | 122.1 (14) |
C305—N301—Zn31 | 116.0 (8) | C339—C338—H338 | 119.0 |
C305—N301—Zn41 | 120.4 (8) | C337—C338—H338 | 119.0 |
C301—N301—Zn31 | 121.3 (8) | C345—C346—H346 | 120.9 |
C301—N301—C305 | 120.9 (9) | C347—C346—C345 | 118.2 (12) |
C301—N301—Zn41 | 118.6 (7) | C347—C346—H346 | 120.9 |
C337—N313—Zn34 | 114.6 (11) | C357—C356—H356 | 121.9 |
C337—N313—Zn44 | 130.0 (13) | C357—C356—C355 | 116.3 (18) |
C341—N313—Zn34 | 127.5 (9) | C355—C356—H356 | 121.9 |
C341—N313—C337 | 117.8 (12) | N317—C348—C349 | 120.0 (11) |
C341—N313—Zn44 | 111.9 (11) | N317—C348—H348 | 120.0 |
C368—N324—Zn46 | 122.0 (13) | C349—C348—H348 | 120.0 |
C368—N324—C372 | 116.7 (13) | N317—C347—C346 | 124.5 (12) |
C368—N324—Zn36 | 129.9 (14) | N317—C347—H347 | 117.8 |
C372—N324—Zn46 | 120.5 (11) | C346—C347—H347 | 117.8 |
C372—N324—Zn36 | 113.0 (11) | C363—C364—H364 | 122.8 |
C359—N319—Zn45 | 114.5 (13) | C363—C364—C365 | 114.3 (18) |
C359—N319—Zn35 | 126.7 (12) | C365—C364—H364 | 122.8 |
C355—N319—Zn45 | 129.6 (13) | N311—C330—C331 | 124.4 (14) |
C355—N319—C359 | 115.6 (13) | N311—C330—H330 | 117.8 |
C355—N319—Zn35 | 117.7 (11) | C331—C330—H330 | 117.8 |
C354—N318—Zn45 | 127.0 (10) | N307—C319—C320 | 121.5 (18) |
C354—N318—Zn35 | 119.7 (8) | N307—C319—H319 | 119.3 |
C350—N318—Zn45 | 115.8 (10) | C320—C319—H319 | 119.3 |
C350—N318—C354 | 116.1 (10) | C370—C371—H371 | 121.0 |
C350—N318—Zn35 | 124.2 (8) | C370—C371—C372 | 118 (2) |
C319—N307—Zn33 | 127.1 (13) | C372—C371—H371 | 121.0 |
C319—N307—C323 | 117.7 (14) | C334—C335—H335 | 119.0 |
C319—N307—Zn43 | 116.8 (13) | C336—C335—C334 | 122.1 (15) |
C319—N307—C423 | 108.8 (18) | C336—C335—H335 | 119.0 |
C323—N307—Zn33 | 112.3 (11) | N323—C365—C364 | 129 (2) |
C423—N307—Zn43 | 123.0 (14) | N323—C365—H365 | 115.4 |
C318—N306—Zn33 | 122.5 (9) | C364—C365—H365 | 115.4 |
C318—N306—C314 | 118.2 (10) | N319—C355—C356 | 125.0 (16) |
C318—N306—Zn43 | 117.7 (10) | N319—C355—H355 | 117.5 |
C314—N306—Zn33 | 119.2 (10) | C356—C355—H355 | 117.5 |
C314—N306—Zn43 | 123.6 (9) | N324—C372—C371 | 124.4 (18) |
C362—N322—C361 | 115.0 (12) | N324—C372—H372 | 117.8 |
N320—C362—C370 | 118.2 (13) | C371—C372—H372 | 117.8 |
N322—C362—N320 | 126.2 (11) | C363—C367—H367 | 118.4 |
N322—C362—C370 | 115.6 (11) | C366—C367—C363 | 123 (2) |
C325—N310—C326 | 115.9 (12) | C366—C367—H367 | 118.4 |
C310—C309—C307 | 121.4 (9) | C334—C333—H333 | 121.3 |
C310—C309—C313 | 117.8 (10) | C334—C333—C332 | 117.4 (16) |
C313—C309—C307 | 120.7 (10) | C332—C333—H333 | 121.3 |
C358—C357—C360 | 123.3 (11) | N312—C336—C335 | 121.8 (15) |
C358—C357—C356 | 118.4 (14) | N312—C336—H336 | 119.1 |
C356—C357—C360 | 118.0 (15) | C335—C336—H336 | 119.1 |
N316—C344—C352 | 116.3 (10) | N323—C366—C367 | 125 (2) |
N314—C344—N316 | 123.7 (10) | N323—C366—H366 | 117.4 |
N314—C344—C352 | 120.0 (9) | C367—C366—H366 | 117.4 |
C328—C327—C325 | 121.9 (11) | N312—C332—C333 | 125.2 (16) |
C328—C327—C331 | 118.2 (12) | N312—C332—H332 | 117.4 |
C331—C327—C325 | 119.9 (14) | C333—C332—H332 | 117.4 |
N309—C325—C327 | 118.2 (13) | C321—C322—H322 | 121.4 |
N310—C325—N309 | 124.5 (11) | C323—C322—C321 | 117 (2) |
N310—C325—C327 | 117.4 (11) | C323—C322—H322 | 121.4 |
C348—N317—Zn46v | 118.8 (8) | N307—C323—C322 | 122.1 (18) |
C348—N317—Zn36v | 123.5 (8) | N307—C323—H323 | 118.9 |
C347—N317—Zn46v | 120.8 (9) | C322—C323—H323 | 118.9 |
C347—N317—C348 | 118.7 (10) | N324—Zn36—N317ii | 101.2 (6) |
C347—N317—Zn36v | 117.8 (8) | N324—Zn36—I312 | 105.4 (8) |
C324—N308—C326 | 116.1 (11) | N324—Zn36—I311 | 111.6 (7) |
N302—C306—N303 | 125.6 (8) | N317ii—Zn36—I312 | 101.6 (6) |
N302—C306—C303 | 117.1 (9) | N317ii—Zn36—I311 | 106.4 (7) |
N303—C306—C303 | 117.2 (9) | I311—Zn36—I312 | 127.1 (4) |
Zn32vi—N323—Zn42vi | 22.2 (3) | N307—Zn43—N306 | 96.3 (8) |
C365—N323—Zn32vi | 126.7 (17) | N307—Zn43—I405 | 103.2 (9) |
C365—N323—C366 | 113.0 (19) | N307—Zn43—I406 | 111.6 (9) |
C365—N323—Zn42vi | 107.9 (16) | N306—Zn43—I405 | 100.9 (8) |
C366—N323—Zn32vi | 120.3 (14) | N306—Zn43—I406 | 107.1 (9) |
C366—N323—Zn42vi | 137.2 (14) | I406—Zn43—I405 | 131.8 (7) |
N316—C343—N315 | 126.4 (9) | N305—Zn42—N323iii | 91.6 (6) |
N316—C343—C345 | 118.5 (10) | N305—Zn42—I404 | 119.1 (5) |
N315—C343—C345 | 115.0 (9) | N305—Zn42—I403 | 102.2 (5) |
C327—C328—H328 | 119.5 | N323iii—Zn42—I404 | 122.7 (6) |
C327—C328—C329 | 121.0 (12) | N323iii—Zn42—I403 | 92.8 (5) |
C329—C328—H328 | 119.5 | I403—Zn42—I404 | 121.8 (3) |
N304—C308—N302 | 122.9 (9) | N313—Zn44—I408 | 115.2 (8) |
N304—C308—C316 | 120.1 (9) | N313—Zn44—I407 | 100.6 (8) |
N302—C308—C316 | 117.0 (9) | N312—Zn44—N313 | 101.8 (8) |
C369—C370—C362 | 121.6 (12) | N312—Zn44—I408 | 116.8 (9) |
C371—C370—C362 | 121.5 (16) | N312—Zn44—I407 | 98.1 (9) |
C371—C370—C369 | 116.8 (14) | I407—Zn44—I408 | 120.9 (6) |
C320—C321—C324 | 122.3 (12) | N319—Zn35—I309 | 109.3 (5) |
C320—C321—C322 | 117.5 (14) | N319—Zn35—I310 | 102.3 (6) |
C320—C321—C422 | 105 (2) | N318—Zn35—N319 | 104.5 (5) |
C322—C321—C324 | 119.2 (17) | N318—Zn35—I309 | 109.9 (5) |
C422—C321—C324 | 120.1 (17) | N318—Zn35—I310 | 105.1 (5) |
C315—C316—C308 | 121.0 (10) | I309—Zn35—I310 | 124.0 (3) |
C315—C316—C317 | 118.5 (10) | N311i—Zn41—N301 | 100.2 (5) |
C317—C316—C308 | 120.4 (11) | N311i—Zn41—I402 | 111.7 (6) |
N320—C360—C357 | 114.7 (13) | N311i—Zn41—I401 | 109.3 (6) |
N321—C360—N320 | 125.8 (11) | N301—Zn41—I402 | 109.0 (5) |
N321—C360—C357 | 119.5 (11) | N301—Zn41—I401 | 101.3 (5) |
N304—C307—N303 | 123.8 (9) | I402—Zn41—I401 | 122.6 (4) |
N304—C307—C309 | 117.9 (8) | C8A—C7A—C4A | 118.9 (13) |
N303—C307—C309 | 118.2 (8) | C12A—C7A—C4A | 120.6 (14) |
N309—C324—C321 | 117.0 (13) | C12A—C7A—C8A | 120.5 (12) |
N308—C324—N309 | 125.3 (12) | C2A—C1A—H1A | 120.0 |
N308—C324—C321 | 117.7 (11) | C2A—C1A—C6A | 120.0 |
C302—C303—C306 | 120.8 (11) | C6A—C1A—H1A | 120.0 |
C302—C303—C304 | 118.8 (10) | C1A—C2A—H2A | 120.0 |
C304—C303—C306 | 120.4 (10) | C3A—C2A—C1A | 120.0 |
C370—C369—H369 | 120.0 | C3A—C2A—H2A | 120.0 |
C368—C369—C370 | 120.1 (13) | C2A—C3A—H3A | 120.0 |
C368—C369—H369 | 120.0 | C2A—C3A—C4A | 120.0 |
C336—N312—Zn34 | 124.6 (12) | C4A—C3A—H3A | 120.0 |
C336—N312—Zn44 | 110.6 (13) | C3A—C4A—C7A | 117.3 (15) |
C332—N312—Zn34 | 117.1 (13) | C5A—C4A—C7A | 122.7 (15) |
C332—N312—C336 | 118.1 (16) | C5A—C4A—C3A | 120.0 |
C332—N312—Zn44 | 131.1 (13) | C4A—C5A—C6A | 120.0 |
C353—C352—C344 | 122.1 (10) | C4A—C5A—C13A | 117.8 (13) |
C353—C352—C351 | 117.4 (11) | C6A—C5A—C13A | 122.2 (13) |
C351—C352—C344 | 120.5 (11) | C1A—C6A—H6A | 120.0 |
C316—C315—H315 | 120.2 | C5A—C6A—C1A | 120.0 |
C316—C315—C314 | 119.6 (11) | C5A—C6A—H6A | 120.0 |
C314—C315—H315 | 120.2 | C8A—O2A—C14A | 120 (2) |
C345—C349—H349 | 119.6 | O2A—C8A—C7A | 117.5 (14) |
C345—C349—C348 | 120.8 (10) | O2A—C8A—C9A | 123.1 (16) |
C348—C349—H349 | 119.6 | C9A—C8A—C7A | 119.4 (13) |
C352—C353—H353 | 119.6 | C8A—C9A—H9A | 119.8 |
C354—C353—C352 | 120.8 (11) | C10A—C9A—C8A | 120.4 (15) |
C354—C353—H353 | 119.6 | C10A—C9A—H9A | 119.8 |
N311—C329—C328 | 122.2 (15) | C10A—C11A—H11A | 119.7 |
N311—C329—H329 | 118.9 | C10A—C11A—C12A | 120.6 (15) |
C328—C329—H329 | 118.9 | C12A—C11A—H11A | 119.7 |
N314—C342—C339 | 117.7 (9) | C13A—O1A—H1AA | 109.5 |
N315—C342—N314 | 124.8 (10) | C9A—C10A—C11A | 119.8 (15) |
N315—C342—C339 | 117.2 (10) | C9A—C10A—H10A | 120.1 |
C340—C339—C342 | 123.4 (11) | C11A—C10A—H10A | 120.1 |
C338—C339—C342 | 119.7 (10) | O2A—C14A—H14A | 109.5 |
C338—C339—C340 | 116.9 (12) | O2A—C14A—H14B | 109.5 |
C316—C317—H317 | 121.1 | O2A—C14A—H14C | 109.5 |
C318—C317—C316 | 117.8 (12) | H14A—C14A—H14B | 109.5 |
C318—C317—H317 | 121.1 | H14A—C14A—H14C | 109.5 |
N324—C368—C369 | 124.0 (16) | H14B—C14A—H14C | 109.5 |
N324—C368—H368 | 118.0 | C321—C422—H422 | 121.0 |
C369—C368—H368 | 118.0 | C423—C422—C321 | 118 (3) |
C335—C334—C326 | 123.0 (14) | C423—C422—H422 | 121.0 |
C335—C334—C333 | 115.1 (17) | N307—C423—C422 | 121 (2) |
C333—C334—C326 | 121.9 (15) | N307—C423—H423 | 119.3 |
C349—C345—C343 | 121.8 (10) | C422—C423—H423 | 119.3 |
C349—C345—C346 | 117.6 (10) | C12A—O3A—C15A | 116 (2) |
C346—C345—C343 | 120.6 (11) | C11A—C12A—C7A | 119.0 (14) |
N310—C326—N308 | 122.6 (16) | O3A—C12A—C7A | 115.9 (15) |
N310—C326—C334 | 119.9 (13) | O3A—C12A—C11A | 124.9 (16) |
N308—C326—C334 | 117.4 (12) | O3A—C15A—H15A | 109.5 |
C357—C358—H358 | 120.3 | O3A—C15A—H15B | 109.5 |
C357—C358—C359 | 119.4 (13) | O3A—C15A—H15C | 109.5 |
C359—C358—H358 | 120.3 | H15A—C15A—H15B | 109.5 |
N319—C359—C358 | 123.9 (16) | H15A—C15A—H15C | 109.5 |
N319—C359—H359 | 118.1 | H15B—C15A—H15C | 109.5 |
C358—C359—H359 | 118.1 | C5A—C13A—H13A | 108.9 |
N318—C354—H354 | 119.0 | C5A—C13A—H13B | 108.9 |
C353—C354—N318 | 121.9 (11) | O1A—C13A—C5A | 113.2 (19) |
C353—C354—H354 | 119.0 | O1A—C13A—H13A | 108.9 |
C303—C302—H302 | 119.9 | O1A—C13A—H13B | 108.9 |
C301—C302—C303 | 120.3 (11) | H13A—C13A—H13B | 107.8 |
C301—C302—H302 | 119.9 | | |
| | | |
Zn45—N319—C359—C358 | 177.1 (13) | C334—C333—C332—N312 | 4 (4) |
Zn45—N319—C355—C356 | −177.3 (15) | C345—C349—C348—N317 | 2 (3) |
Zn45—N318—C354—C353 | −165.5 (16) | C345—C346—C347—N317 | 4 (4) |
Zn45—N318—C350—C351 | 167.2 (19) | C326—N310—C325—N309 | −2.4 (16) |
Zn31iv—N311—C329—C328 | 168.5 (9) | C326—N310—C325—C327 | 176.0 (10) |
Zn31iv—N311—C330—C331 | −167.7 (12) | C326—N308—C324—N309 | 2.8 (19) |
Zn31—N301—C305—C304 | 168.1 (13) | C326—N308—C324—C321 | −174.2 (11) |
Zn31—N301—C301—C302 | −170.6 (15) | C326—C334—C335—C336 | −177.0 (18) |
Zn33—N307—C319—C320 | 174.5 (13) | C326—C334—C333—C332 | 178.1 (18) |
Zn33—N307—C323—C322 | −179 (3) | C358—C357—C360—N320 | −0.7 (16) |
Zn33—N306—C318—C317 | −178.8 (16) | C358—C357—C360—N321 | −179.9 (12) |
Zn33—N306—C314—C315 | 179.5 (14) | C358—C357—C356—C355 | −10 (2) |
Zn46—N324—C368—C369 | 169.7 (10) | C359—N319—C355—C356 | 10 (3) |
Zn46—N324—C372—C371 | −169.3 (15) | C354—N318—C350—C351 | −2 (3) |
Zn46v—N317—C348—C349 | 164.1 (13) | C302—C303—C304—C305 | −1 (2) |
Zn46v—N317—C347—C346 | −167 (2) | C310—C309—C307—N304 | 173.5 (14) |
Zn34—N313—C337—C338 | −175.7 (16) | C310—C309—C307—N303 | −10 (2) |
Zn34—N313—C341—C340 | −179.2 (13) | C310—C309—C313—C312 | 5 (3) |
Zn34—N312—C336—C335 | −169.8 (16) | C361—N321—C360—N320 | 2.1 (16) |
Zn34—N312—C332—C333 | 171.0 (19) | C361—N321—C360—C357 | −178.8 (10) |
Zn32—N305—C311—C310 | 179.0 (13) | C361—N322—C362—N320 | −2.2 (17) |
Zn32—N305—C312—C313 | −173.8 (15) | C361—N322—C362—C370 | 177.1 (10) |
Zn32vi—N323—C365—C364 | 177.9 (18) | C361—C363—C364—C365 | 177.5 (16) |
Zn32vi—N323—C366—C367 | 180 (2) | C361—C363—C367—C366 | −179 (2) |
N304—C308—C316—C315 | 173.1 (14) | C318—N306—C314—C315 | 2 (2) |
N304—C308—C316—C317 | −5 (2) | C350—N318—C354—C353 | 2 (2) |
N302—C306—C303—C302 | 179.4 (15) | C331—C327—C325—N309 | −169.4 (12) |
N302—C306—C303—C304 | 0 (2) | C331—C327—C325—N310 | 12.0 (16) |
N302—C308—C316—C315 | −4 (2) | C331—C327—C328—C329 | 2.7 (18) |
N302—C308—C316—C317 | 177.8 (14) | C311—N305—C312—C313 | 5 (3) |
N316—C344—C352—C353 | −2 (2) | C304—C303—C302—C301 | −2 (3) |
N316—C344—C352—C351 | 178.4 (15) | C305—N301—C301—C302 | −7 (3) |
N316—C343—C345—C349 | −2 (2) | C313—C309—C307—N304 | −9 (2) |
N316—C343—C345—C346 | 176.3 (17) | C313—C309—C307—N303 | 167.5 (14) |
N314—C344—C352—C353 | 176.0 (15) | C313—C309—C310—C311 | 0 (2) |
N314—C344—C352—C351 | −4 (2) | C337—N313—C341—C340 | 1 (3) |
N314—C342—C339—C340 | −4 (2) | C340—C339—C338—C337 | 0 (3) |
N314—C342—C339—C338 | 175.4 (15) | C314—N306—C318—C317 | −1 (3) |
N303—C306—C303—C302 | 3 (2) | C312—N305—C311—C310 | 1 (3) |
N303—C306—C303—C304 | −176.5 (13) | C301—N301—C305—C304 | 3 (2) |
N320—C362—C370—C369 | 4.9 (16) | C341—N313—C337—C338 | 4 (3) |
N320—C362—C370—C371 | −171.0 (13) | C351—C352—C353—C354 | −2 (3) |
N321—C361—C363—C364 | −22 (2) | C320—C321—C324—N309 | 17.5 (19) |
N321—C361—C363—C367 | 164.6 (18) | C320—C321—C324—N308 | −165.2 (14) |
N315—C343—C345—C349 | −179.9 (14) | C320—C321—C322—C323 | 7 (4) |
N315—C343—C345—C346 | −2 (2) | C320—C321—C422—C423 | −42 (5) |
N315—C342—C339—C340 | 171.2 (16) | C363—C364—C365—N323 | 7 (3) |
N315—C342—C339—C338 | −10 (2) | C363—C367—C366—N323 | −2 (4) |
N313—C337—C338—C339 | −5 (3) | C338—C339—C340—C341 | 5 (3) |
N318—C350—C351—C352 | 0 (3) | C356—C357—C360—N320 | 173.2 (13) |
N322—C362—C370—C369 | −174.4 (11) | C356—C357—C360—N321 | −6.0 (18) |
N322—C362—C370—C371 | 9.7 (18) | C356—C357—C358—C359 | 11 (2) |
N322—C361—C363—C364 | 158.1 (16) | C348—N317—C347—C346 | −2 (3) |
N322—C361—C363—C367 | −16 (2) | C348—C349—C345—C343 | 178.6 (14) |
C362—N320—C360—N321 | −4.7 (15) | C348—C349—C345—C346 | 0 (3) |
C362—N320—C360—C357 | 176.2 (9) | C347—N317—C348—C349 | −1 (3) |
C362—N322—C361—N321 | −1.0 (18) | C364—C363—C367—C366 | 7 (3) |
C362—N322—C361—C363 | 179.3 (11) | C330—N311—C329—C328 | −3.1 (18) |
C362—C370—C369—C368 | −176.6 (11) | C319—N307—C323—C322 | −17 (4) |
C362—C370—C371—C372 | 177.2 (15) | C319—N307—C423—C422 | 31 (5) |
C309—C310—C311—N305 | −3 (3) | C371—C370—C369—C368 | −0.5 (19) |
C309—C313—C312—N305 | −8 (3) | C335—C334—C326—N310 | −14 (2) |
C357—C358—C359—N319 | −1 (2) | C335—C334—C326—N308 | 162.6 (16) |
C357—C356—C355—N319 | −1 (3) | C335—C334—C333—C332 | −5 (3) |
C344—N316—C343—N315 | −3 (2) | C365—N323—C366—C367 | 0 (4) |
C344—N316—C343—C345 | 179.8 (12) | C355—N319—C359—C358 | −9 (2) |
C344—N314—C342—N315 | 1 (2) | C372—N324—C368—C369 | 0 (2) |
C344—N314—C342—C339 | 175.2 (13) | C372—N324—Zn36—N317ii | 84.0 (14) |
C344—C352—C353—C354 | 178.3 (15) | C372—N324—Zn36—I312 | −170.5 (12) |
C344—C352—C351—C350 | −178.0 (16) | C372—N324—Zn36—I311 | −28.9 (14) |
C327—C328—C329—N311 | −0.3 (18) | C367—C363—C364—C365 | −8 (3) |
C327—C331—C330—N311 | −2 (2) | C333—C334—C326—N310 | 162.9 (16) |
C325—N309—C324—N308 | −3.2 (17) | C333—C334—C326—N308 | −21 (2) |
C325—N309—C324—C321 | 173.8 (10) | C333—C334—C335—C336 | 6 (3) |
C325—N310—C326—N308 | 1.9 (18) | C336—N312—C332—C333 | −4 (3) |
C325—N310—C326—C334 | 178.3 (12) | C366—N323—C365—C364 | −2 (3) |
C325—C327—C328—C329 | −176.8 (10) | C332—N312—C336—C335 | 5 (3) |
C325—C327—C331—C330 | 177.8 (12) | C322—C321—C324—N309 | −151.3 (18) |
C306—N302—C308—N304 | 7 (2) | C322—C321—C324—N308 | 26 (2) |
C306—N302—C308—C316 | −176.1 (12) | C322—C321—C320—C319 | −9 (3) |
C306—N303—C307—N304 | 3.5 (19) | C323—N307—C319—C320 | 16 (3) |
C306—N303—C307—C309 | −173.0 (12) | Zn36—N324—C368—C369 | 171.7 (10) |
C306—C303—C302—C301 | 177.9 (17) | Zn36—N324—C372—C371 | −172.5 (16) |
C306—C303—C304—C305 | 178.9 (14) | Zn36v—N317—C348—C349 | 177.5 (13) |
C343—N316—C344—N314 | 7 (2) | Zn36v—N317—C347—C346 | 179 (2) |
C343—N316—C344—C352 | −174.8 (12) | Zn43—N307—C319—C320 | −178.9 (14) |
C343—N315—C342—N314 | 3 (2) | Zn43—N307—C423—C422 | 173 (4) |
C343—N315—C342—C339 | −171.0 (13) | Zn43—N306—C318—C317 | 171.5 (17) |
C343—C345—C346—C347 | 178.7 (19) | Zn43—N306—C314—C315 | −170.5 (14) |
C328—C327—C325—N309 | 10.1 (16) | Zn42—N305—C311—C310 | −171.0 (16) |
C328—C327—C325—N310 | −168.5 (10) | Zn42—N305—C312—C313 | 172.0 (14) |
C328—C327—C331—C330 | −2 (2) | Zn42vi—N323—C365—C364 | 165 (2) |
C308—N304—C307—N303 | −1 (2) | Zn42vi—N323—C366—C367 | −161.7 (19) |
C308—N304—C307—C309 | 175.4 (12) | Zn44—N313—C337—C338 | 177.8 (16) |
C308—N302—C306—N303 | −4 (2) | Zn44—N313—C341—C340 | −173.7 (15) |
C308—N302—C306—C303 | 179.8 (12) | Zn44—N312—C336—C335 | 180.0 (18) |
C308—C316—C315—C314 | −179.2 (14) | Zn44—N312—C332—C333 | −178.1 (19) |
C308—C316—C317—C318 | 179.8 (16) | Zn35—N319—C359—C358 | 171.8 (11) |
C370—C369—C368—N324 | 0.0 (19) | Zn35—N319—C355—C356 | −170.9 (16) |
C370—C371—C372—N324 | −1 (3) | Zn35—N318—C354—C353 | −176.7 (13) |
C321—C320—C319—N307 | −3 (3) | Zn35—N318—C350—C351 | 177.0 (16) |
C321—C322—C323—N307 | 5 (4) | Zn41iv—N311—C329—C328 | 174.3 (9) |
C321—C422—C423—N307 | 8 (7) | Zn41iv—N311—C330—C331 | −173.6 (13) |
C316—C315—C314—N306 | −1 (3) | Zn41—N301—C305—C304 | 178.4 (12) |
C316—C317—C318—N306 | 0 (3) | Zn41—N301—C301—C302 | 178.1 (15) |
C360—N320—C362—N322 | 4.7 (15) | C7A—C4A—C5A—C6A | −179.2 (15) |
C360—N320—C362—C370 | −174.5 (9) | C7A—C4A—C5A—C13A | 0.1 (19) |
C360—N321—C361—N322 | 1.0 (18) | C7A—C8A—C9A—C10A | 1 (5) |
C360—N321—C361—C363 | −179.3 (11) | C1A—C2A—C3A—C4A | 0.0 |
C360—C357—C358—C359 | −175.3 (12) | C2A—C1A—C6A—C5A | 0.0 |
C360—C357—C356—C355 | 176.0 (15) | C2A—C3A—C4A—C7A | 179.2 (14) |
C307—N304—C308—N302 | −4 (2) | C2A—C3A—C4A—C5A | 0.0 |
C307—N304—C308—C316 | 178.8 (12) | C3A—C4A—C5A—C6A | 0.0 |
C307—N303—C306—N302 | −1 (2) | C3A—C4A—C5A—C13A | 179.3 (17) |
C307—N303—C306—C303 | 175.3 (12) | C4A—C7A—C8A—O2A | −1 (4) |
C307—C309—C310—C311 | 177.1 (15) | C4A—C7A—C8A—C9A | −179 (3) |
C307—C309—C313—C312 | −172.2 (15) | C4A—C7A—C12A—C11A | −178 (3) |
C324—N309—C325—N310 | 3.0 (15) | C4A—C7A—C12A—O3A | −2 (4) |
C324—N309—C325—C327 | −175.5 (10) | C4A—C5A—C6A—C1A | 0.0 |
C324—N308—C326—N310 | −2.1 (19) | C4A—C5A—C13A—O1A | 160.4 (15) |
C324—N308—C326—C334 | −178.5 (12) | C6A—C1A—C2A—C3A | 0.0 |
C324—C321—C320—C319 | −178.0 (14) | C6A—C5A—C13A—O1A | −20 (3) |
C324—C321—C322—C323 | 177 (2) | O2A—C8A—C9A—C10A | −177 (3) |
C324—C321—C422—C423 | 176 (3) | C8A—C7A—C4A—C3A | −109 (2) |
C303—C302—C301—N301 | 6 (3) | C8A—C7A—C4A—C5A | 70 (3) |
C303—C304—C305—N301 | 0 (2) | C8A—C7A—C12A—C11A | 4 (5) |
C369—C370—C371—C372 | 1 (2) | C8A—C7A—C12A—O3A | −180 (3) |
C352—C353—C354—N318 | 0 (3) | C8A—C9A—C10A—C11A | −3 (5) |
C315—C316—C317—C318 | 1 (2) | C10A—C11A—C12A—C7A | −6 (5) |
C349—C345—C346—C347 | −3 (3) | C10A—C11A—C12A—O3A | 178 (3) |
C353—C352—C351—C350 | 2 (3) | C14A—O2A—C8A—C7A | 179 (3) |
C329—N311—C330—C331 | 4 (2) | C14A—O2A—C8A—C9A | −3 (5) |
C342—N314—C344—N316 | −7 (2) | C422—C321—C324—N309 | 154 (3) |
C342—N314—C344—C352 | 175.7 (13) | C422—C321—C324—N308 | −29 (3) |
C342—N315—C343—N316 | −3 (2) | C422—C321—C320—C319 | 40 (3) |
C342—N315—C343—C345 | 175.2 (13) | C423—N307—C319—C320 | −34 (3) |
C342—C339—C340—C341 | −175.5 (15) | C12A—C7A—C4A—C3A | 73 (3) |
C342—C339—C338—C337 | −179.6 (18) | C12A—C7A—C4A—C5A | −108 (3) |
C339—C340—C341—N313 | −6 (3) | C12A—C7A—C8A—O2A | 177 (3) |
C317—C316—C315—C314 | −1 (2) | C12A—C7A—C8A—C9A | −1 (5) |
C368—N324—C372—C371 | 1 (3) | C12A—C11A—C10A—C9A | 6 (5) |
C368—N324—Zn36—N317ii | −88.1 (13) | C15A—O3A—C12A—C7A | 172 (3) |
C368—N324—Zn36—I312 | 17.4 (12) | C15A—O3A—C12A—C11A | −11 (4) |
C368—N324—Zn36—I311 | 159.0 (10) | C13A—C5A—C6A—C1A | −179.3 (18) |
C334—C335—C336—N312 | −6 (3) | | |
Symmetry codes: (i) x+1/2, −y+2, z+1/2; (ii) x−1/2, −y+1, z−1/2; (iii) x, y+1, z+1; (iv) x−1/2, −y+2, z−1/2; (v) x+1/2, −y+1, z+1/2; (vi) x, y−1, z−1. |
(2',6'-dimethoxy-[1,1'-biphenyl]-2-yl)methanol (absorbed in crystalline sponge) (25_1_48b)
top Crystal data top C36H24I6N12Zn3 | F(000) = 5856 |
Mr = 1582.18 | Dx = 1.359 Mg m−3 |
Monoclinic, C2/c | Cu Kα radiation, λ = 1.54184 Å |
a = 34.458 (2) Å | Cell parameters from 6447 reflections |
b = 15.0078 (4) Å | θ = 3.0–65.4° |
c = 30.486 (3) Å | µ = 20.09 mm−1 |
β = 101.242 (7)° | T = 100 K |
V = 15463.2 (18) Å3 | Block, colourless |
Z = 8 | 0.18 × 0.15 × 0.05 mm |
Data collection top Rigaku 007HF equipped with Varimax confocal mirrors and a UG2 goniometer and HyPix 6000HE detector diffractometer | 14069 independent reflections |
Radiation source: Rotating anode, Rigaku 007 HF | 8590 reflections with I > 2σ(I) |
Varimax focusing mirrors monochromator | Rint = 0.055 |
Detector resolution: 10 pixels mm-1 | θmax = 68.3°, θmin = 2.6° |
profile data from ω–scans | h = −41→41 |
Absorption correction: analytical CrysAlisPro 1.171.41.122a (Rigaku Oxford Diffraction, 2021) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. | k = −12→18 |
Tmin = 0.105, Tmax = 0.412 | l = −36→32 |
51956 measured reflections | |
Refinement top Refinement on F2 | Primary atom site location: dual |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.090 | H-atom parameters constrained |
wR(F2) = 0.321 | w = 1/[σ2(Fo2) + (0.1819P)2 + 28.0903P] where P = (Fo2 + 2Fc2)/3 |
S = 1.12 | (Δ/σ)max < 0.001 |
14069 reflections | Δρmax = 0.86 e Å−3 |
575 parameters | Δρmin = −0.74 e Å−3 |
37 restraints | |
Special details top Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. |
Refinement. No guests or solvent were identified from the electron density map, SQUEEZE has been applied to address the residual electron density within the pore. SQUEEZE analysis indicated one void with a volume of 900 Ang**3 and an electron count of 282. This is equivalent to 5.88 cyclohexane molecules or 2.17 BBA-8,12-OMe molecules. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
I402 | 0.47640 (8) | 1.1478 (2) | 0.86550 (10) | 0.0831 (6) | 0.413 |
I401 | 0.38485 (10) | 1.2383 (2) | 0.94349 (12) | 0.0914 (7) | 0.413 |
I405 | 0.6086 (3) | 0.7434 (4) | 0.5990 (4) | 0.198 (4) | 0.324 (12) |
I406 | 0.6472 (3) | 0.5805 (5) | 0.4928 (6) | 0.226 (5) | 0.324 (12) |
I304 | 0.26601 (12) | 0.26775 (12) | 0.70552 (12) | 0.1333 (11) | 0.516 (6) |
Zn41 | 0.41986 (11) | 1.1216 (3) | 0.90623 (15) | 0.0673 (14) | 0.413 |
I303 | 0.37079 (10) | 0.33840 (15) | 0.80597 (7) | 0.1303 (12) | 0.516 (6) |
Zn43 | 0.6228 (4) | 0.5973 (5) | 0.5646 (6) | 0.188 (8) | 0.324 (12) |
Zn32 | 0.32753 (16) | 0.3582 (2) | 0.73057 (15) | 0.1023 (12) | 0.516 (6) |
N308 | 0.4607 (3) | 0.3567 (5) | 0.5844 (4) | 0.097 (3) | |
N311 | 0.4362 (3) | −0.0170 (6) | 0.4515 (4) | 0.102 (3) | |
N309 | 0.4266 (3) | 0.2224 (5) | 0.5604 (4) | 0.096 (3) | |
N302 | 0.3190 (2) | 0.8185 (4) | 0.7495 (4) | 0.107 (3) | |
N310 | 0.4801 (2) | 0.2719 (5) | 0.5263 (3) | 0.101 (3) | |
N303 | 0.2801 (3) | 0.9459 (4) | 0.7269 (4) | 0.111 (3) | |
N304 | 0.2656 (3) | 0.8089 (5) | 0.6878 (4) | 0.106 (3) | |
C326 | 0.4837 (4) | 0.3407 (7) | 0.5546 (5) | 0.107 (4) | |
N305 | 0.1701 (3) | 1.0306 (5) | 0.6026 (4) | 0.128 (4) | |
N301 | 0.3806 (3) | 1.0481 (5) | 0.8582 (4) | 0.122 (4) | |
C334 | 0.5164 (3) | 0.4027 (5) | 0.5511 (5) | 0.097 (4) | |
C325 | 0.4504 (3) | 0.2148 (6) | 0.5314 (4) | 0.092 (3) | |
C327 | 0.4469 (4) | 0.1298 (6) | 0.5058 (4) | 0.101 (4) | |
N306 | 0.3097 (5) | 0.4954 (6) | 0.7187 (6) | 0.149 (5) | |
C303 | 0.3353 (3) | 0.9551 (6) | 0.7885 (4) | 0.097 (3) | |
C331 | 0.4731 (3) | 0.1108 (6) | 0.4759 (5) | 0.099 (4) | |
H331 | 0.494289 | 0.150143 | 0.473822 | 0.119* | |
C309 | 0.2290 (3) | 0.9419 (7) | 0.6604 (5) | 0.116 (4) | |
C324 | 0.4325 (3) | 0.2956 (6) | 0.5877 (4) | 0.102 (4) | |
C306 | 0.3095 (3) | 0.9051 (5) | 0.7527 (4) | 0.097 (3) | |
C307 | 0.2601 (3) | 0.8967 (5) | 0.6920 (4) | 0.104 (4) | |
C330 | 0.4672 (4) | 0.0340 (8) | 0.4499 (4) | 0.109 (4) | |
H330 | 0.485253 | 0.018454 | 0.431194 | 0.131* | |
N00W | 0.3545 (8) | 0.342 (2) | 0.6794 (12) | 0.141 (3) | 0.48 (3) |
C308 | 0.2947 (3) | 0.7757 (6) | 0.7183 (4) | 0.105 (4) | |
C316 | 0.3014 (3) | 0.6756 (5) | 0.7171 (4) | 0.105 (4) | |
C336 | 0.5670 (3) | 0.4610 (8) | 0.5176 (6) | 0.116 (4) | |
H336 | 0.579841 | 0.462944 | 0.492764 | 0.140* | |
C302 | 0.3282 (4) | 1.0436 (6) | 0.7952 (5) | 0.120 (3) | |
H302 | 0.308063 | 1.073999 | 0.774979 | 0.144* | |
C335 | 0.5355 (4) | 0.4017 (8) | 0.5157 (5) | 0.115 (4) | |
H335 | 0.527756 | 0.362576 | 0.491070 | 0.138* | |
C313 | 0.2057 (4) | 0.8992 (7) | 0.6246 (6) | 0.155 (7) | |
H313 | 0.208957 | 0.837226 | 0.620200 | 0.186* | |
C310 | 0.2209 (4) | 1.0324 (6) | 0.6664 (5) | 0.131 (6) | |
H310 | 0.235254 | 1.065305 | 0.690875 | 0.157* | |
C301 | 0.3503 (4) | 1.0886 (6) | 0.8312 (4) | 0.120 (3) | |
H301 | 0.343955 | 1.148573 | 0.836838 | 0.144* | |
C311 | 0.1925 (4) | 1.0700 (7) | 0.6366 (6) | 0.136 (6) | |
H311 | 0.187956 | 1.131764 | 0.640346 | 0.163* | |
C312 | 0.1780 (4) | 0.9462 (8) | 0.5955 (5) | 0.139 (6) | |
H312 | 0.163944 | 0.917342 | 0.569424 | 0.167* | |
C329 | 0.4144 (5) | −0.0023 (10) | 0.4795 (7) | 0.142 (6) | |
H329 | 0.394994 | −0.045773 | 0.482392 | 0.170* | |
C328 | 0.4168 (5) | 0.0738 (10) | 0.5068 (7) | 0.141 (6) | |
H328 | 0.397893 | 0.085104 | 0.525017 | 0.170* | |
C323 | 0.3928 (8) | 0.3754 (19) | 0.6858 (10) | 0.141 (3) | 0.48 (3) |
H323 | 0.405628 | 0.394636 | 0.714690 | 0.170* | 0.48 (3) |
C304 | 0.3604 (13) | 0.9124 (11) | 0.8231 (12) | 0.120 (3) | 0.55 (7) |
H304 | 0.362161 | 0.849236 | 0.822708 | 0.144* | 0.55 (7) |
C315 | 0.3336 (4) | 0.6357 (8) | 0.7454 (7) | 0.154 (7) | |
H315 | 0.353617 | 0.669529 | 0.764064 | 0.184* | |
C317 | 0.2747 (4) | 0.6225 (6) | 0.6874 (6) | 0.138 (6) | |
H317 | 0.253432 | 0.648212 | 0.666756 | 0.166* | |
C314 | 0.3342 (7) | 0.5455 (8) | 0.7444 (6) | 0.174 (9) | |
H314 | 0.354834 | 0.516670 | 0.764679 | 0.209* | |
C305 | 0.3821 (12) | 0.9570 (9) | 0.8568 (11) | 0.120 (3) | 0.55 (7) |
H305 | 0.398864 | 0.925495 | 0.880175 | 0.144* | 0.55 (7) |
C318 | 0.2806 (5) | 0.5317 (8) | 0.6896 (7) | 0.148 (6) | |
H318 | 0.263230 | 0.494261 | 0.669618 | 0.178* | |
C420 | 0.3683 (6) | 0.2773 (19) | 0.6104 (12) | 0.141 (3) | 0.48 (3) |
H420 | 0.359123 | 0.240250 | 0.585188 | 0.170* | 0.48 (3) |
C419 | 0.3434 (8) | 0.297 (2) | 0.6396 (11) | 0.141 (3) | 0.48 (3) |
H419 | 0.316676 | 0.277578 | 0.631663 | 0.170* | 0.48 (3) |
C333 | 0.5286 (7) | 0.4568 (14) | 0.5899 (7) | 0.146 (6) | 0.761 |
H333 | 0.514930 | 0.461113 | 0.614066 | 0.175* | 0.761 |
I305 | 0.61517 (13) | 0.74048 (16) | 0.5847 (2) | 0.205 (2) | 0.676 (12) |
Zn33 | 0.62976 (14) | 0.5942 (3) | 0.55237 (19) | 0.1279 (17) | 0.676 (12) |
I306 | 0.65342 (11) | 0.5753 (3) | 0.47918 (13) | 0.214 (2) | 0.676 (12) |
N312 | 0.5797 (3) | 0.5132 (7) | 0.5507 (5) | 0.119 (4) | |
I404 | 0.24521 (14) | 0.2851 (2) | 0.6730 (3) | 0.214 (3) | 0.484 (6) |
Zn42 | 0.3107 (2) | 0.3536 (2) | 0.7071 (4) | 0.161 (3) | 0.484 (6) |
I403 | 0.34571 (18) | 0.3007 (2) | 0.7821 (3) | 0.234 (3) | 0.484 (6) |
I301 | 0.37751 (16) | 1.2284 (2) | 0.93888 (18) | 0.210 (3) | 0.5532 |
Zn31 | 0.4197 (2) | 1.1189 (4) | 0.9053 (3) | 0.181 (5) | 0.5532 |
I302 | 0.47902 (16) | 1.1516 (3) | 0.87182 (19) | 0.239 (3) | 0.5532 |
C332 | 0.5664 (7) | 0.5063 (15) | 0.5872 (8) | 0.146 (6) | 0.761 |
H332 | 0.580926 | 0.533303 | 0.613530 | 0.175* | 0.761 |
I501 | 0.3949 (6) | 1.2459 (16) | 0.9092 (7) | 0.080* | 0.0337 |
I502 | 0.4731 (8) | 1.1477 (18) | 0.8470 (9) | 0.080* | 0.0337 |
Zn51 | 0.4260 (18) | 1.116 (6) | 0.890 (3) | 0.080* | 0.0337 |
C432 | 0.5492 (12) | 0.540 (3) | 0.566 (2) | 0.146 (6) | 0.239 |
H432 | 0.551302 | 0.596752 | 0.580432 | 0.175* | 0.239 |
C433 | 0.5103 (10) | 0.4905 (19) | 0.563 (2) | 0.146 (6) | 0.239 |
H433 | 0.486327 | 0.514699 | 0.569242 | 0.175* | 0.239 |
C404 | 0.3714 (10) | 0.9228 (19) | 0.8104 (14) | 0.120 (3) | 0.45 (7) |
H404 | 0.381612 | 0.869472 | 0.800161 | 0.144* | 0.45 (7) |
C405 | 0.3921 (10) | 0.9652 (17) | 0.8454 (14) | 0.120 (3) | 0.45 (7) |
H405 | 0.415231 | 0.938144 | 0.862144 | 0.144* | 0.45 (7) |
C320 | 0.3749 (5) | 0.2553 (11) | 0.6160 (7) | 0.141 (3) | 0.52 (3) |
H320 | 0.370444 | 0.207983 | 0.594953 | 0.170* | 0.52 (3) |
C321 | 0.4071 (3) | 0.3118 (7) | 0.6175 (4) | 0.106 (3) | |
C422 | 0.4136 (4) | 0.3810 (9) | 0.6484 (6) | 0.141 (3) | 0.48 (3) |
H422 | 0.430574 | 0.429470 | 0.645295 | 0.170* | 0.48 (3) |
C423 | 0.3879 (6) | 0.3938 (12) | 0.6777 (7) | 0.141 (3) | 0.52 (3) |
H423 | 0.389234 | 0.450677 | 0.691592 | 0.170* | 0.52 (3) |
N307 | 0.3557 (6) | 0.3372 (14) | 0.6763 (8) | 0.141 (3) | 0.52 (3) |
C319 | 0.3492 (5) | 0.2680 (14) | 0.6454 (9) | 0.141 (3) | 0.52 (3) |
H319 | 0.327177 | 0.229396 | 0.644409 | 0.170* | 0.52 (3) |
C322 | 0.4197 (8) | 0.3594 (17) | 0.6564 (8) | 0.141 (3) | 0.52 (3) |
H322 | 0.446949 | 0.369335 | 0.668449 | 0.170* | 0.52 (3) |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
I402 | 0.0845 (10) | 0.0761 (15) | 0.0776 (9) | −0.0252 (10) | −0.0114 (10) | 0.0001 (10) |
I401 | 0.0993 (11) | 0.0488 (12) | 0.1135 (16) | 0.0068 (8) | −0.0102 (12) | −0.0096 (10) |
I405 | 0.184 (5) | 0.044 (2) | 0.352 (10) | 0.021 (2) | 0.017 (7) | −0.019 (3) |
I406 | 0.128 (4) | 0.121 (4) | 0.413 (16) | 0.011 (3) | 0.013 (6) | 0.050 (6) |
I304 | 0.151 (2) | 0.0483 (8) | 0.206 (3) | −0.0292 (10) | 0.0481 (17) | −0.0330 (11) |
Zn41 | 0.071 (2) | 0.054 (3) | 0.0656 (19) | 0.004 (2) | −0.0158 (19) | 0.0071 (19) |
I303 | 0.204 (3) | 0.0525 (11) | 0.1260 (14) | 0.0246 (12) | 0.0123 (13) | 0.0108 (8) |
Zn43 | 0.144 (8) | 0.035 (3) | 0.36 (2) | −0.005 (3) | −0.004 (9) | 0.023 (5) |
Zn32 | 0.132 (3) | 0.0391 (15) | 0.130 (3) | 0.0101 (16) | 0.010 (2) | −0.0045 (14) |
N308 | 0.093 (5) | 0.051 (4) | 0.136 (7) | 0.003 (4) | −0.009 (5) | −0.002 (4) |
N311 | 0.098 (6) | 0.058 (5) | 0.131 (7) | −0.019 (4) | −0.021 (6) | −0.013 (5) |
N309 | 0.091 (5) | 0.055 (4) | 0.130 (7) | −0.001 (4) | −0.012 (5) | −0.002 (4) |
N302 | 0.092 (5) | 0.029 (3) | 0.179 (9) | −0.005 (3) | −0.023 (5) | 0.009 (4) |
N310 | 0.091 (5) | 0.051 (4) | 0.136 (7) | −0.011 (4) | −0.037 (5) | 0.000 (4) |
N303 | 0.119 (6) | 0.027 (3) | 0.155 (8) | −0.012 (3) | −0.056 (6) | −0.008 (4) |
N304 | 0.103 (5) | 0.036 (3) | 0.157 (8) | −0.019 (3) | −0.027 (5) | −0.004 (4) |
C326 | 0.104 (7) | 0.057 (6) | 0.136 (9) | −0.002 (5) | −0.039 (7) | −0.004 (6) |
N305 | 0.117 (6) | 0.050 (4) | 0.177 (9) | −0.015 (4) | −0.072 (6) | 0.023 (5) |
N301 | 0.130 (7) | 0.053 (4) | 0.145 (7) | −0.030 (4) | −0.066 (6) | 0.013 (5) |
C334 | 0.092 (6) | 0.028 (4) | 0.149 (9) | 0.008 (4) | −0.027 (7) | 0.001 (5) |
C325 | 0.089 (6) | 0.041 (4) | 0.122 (8) | −0.009 (4) | −0.037 (6) | 0.012 (5) |
C327 | 0.118 (8) | 0.047 (5) | 0.116 (7) | −0.022 (5) | −0.030 (7) | 0.001 (5) |
N306 | 0.171 (11) | 0.040 (5) | 0.233 (15) | 0.008 (6) | 0.029 (11) | 0.001 (7) |
C303 | 0.108 (7) | 0.048 (4) | 0.115 (7) | −0.022 (4) | −0.029 (6) | 0.001 (5) |
C331 | 0.087 (6) | 0.049 (5) | 0.139 (9) | −0.012 (4) | −0.033 (7) | −0.002 (5) |
C309 | 0.102 (7) | 0.050 (5) | 0.171 (11) | −0.016 (5) | −0.037 (7) | 0.004 (6) |
C324 | 0.094 (6) | 0.053 (5) | 0.136 (9) | −0.006 (5) | −0.032 (6) | −0.006 (5) |
C306 | 0.093 (6) | 0.021 (3) | 0.160 (9) | −0.015 (3) | −0.017 (6) | 0.007 (4) |
C307 | 0.105 (6) | 0.032 (4) | 0.150 (9) | −0.023 (4) | −0.038 (6) | 0.001 (5) |
C330 | 0.107 (7) | 0.073 (6) | 0.126 (8) | 0.005 (6) | −0.028 (6) | 0.009 (6) |
N00W | 0.160 (7) | 0.058 (4) | 0.203 (8) | 0.002 (4) | 0.027 (6) | −0.001 (5) |
C308 | 0.109 (7) | 0.036 (4) | 0.149 (9) | −0.005 (4) | −0.025 (7) | 0.006 (5) |
C316 | 0.110 (7) | 0.031 (4) | 0.153 (9) | −0.006 (4) | −0.021 (7) | 0.003 (5) |
C336 | 0.094 (7) | 0.064 (6) | 0.172 (12) | −0.009 (5) | −0.020 (7) | −0.011 (7) |
C302 | 0.140 (6) | 0.040 (2) | 0.144 (6) | −0.005 (3) | −0.060 (5) | 0.002 (3) |
C335 | 0.109 (8) | 0.079 (7) | 0.139 (10) | −0.039 (6) | −0.017 (8) | 0.001 (7) |
C313 | 0.154 (11) | 0.039 (5) | 0.217 (15) | −0.015 (6) | −0.097 (11) | 0.015 (7) |
C310 | 0.130 (8) | 0.037 (4) | 0.184 (12) | −0.008 (5) | −0.073 (9) | −0.005 (6) |
C301 | 0.140 (6) | 0.040 (2) | 0.144 (6) | −0.005 (3) | −0.060 (5) | 0.002 (3) |
C311 | 0.119 (8) | 0.049 (5) | 0.201 (14) | −0.013 (5) | −0.064 (9) | 0.019 (7) |
C312 | 0.142 (10) | 0.063 (6) | 0.168 (12) | −0.012 (6) | −0.080 (9) | −0.003 (7) |
C329 | 0.124 (11) | 0.087 (9) | 0.211 (18) | −0.036 (8) | 0.025 (12) | −0.009 (10) |
C328 | 0.158 (12) | 0.089 (9) | 0.190 (15) | −0.034 (9) | 0.067 (12) | −0.043 (10) |
C323 | 0.160 (7) | 0.058 (4) | 0.203 (8) | 0.002 (4) | 0.027 (6) | −0.001 (5) |
C304 | 0.140 (6) | 0.040 (2) | 0.144 (6) | −0.005 (3) | −0.060 (5) | 0.002 (3) |
C315 | 0.129 (10) | 0.058 (6) | 0.239 (18) | −0.010 (6) | −0.050 (11) | 0.025 (9) |
C317 | 0.123 (8) | 0.033 (4) | 0.232 (16) | −0.003 (5) | −0.031 (10) | −0.006 (7) |
C314 | 0.27 (2) | 0.041 (6) | 0.173 (14) | 0.007 (9) | −0.048 (15) | 0.016 (7) |
C305 | 0.140 (6) | 0.040 (2) | 0.144 (6) | −0.005 (3) | −0.060 (5) | 0.002 (3) |
C318 | 0.160 (12) | 0.047 (6) | 0.225 (17) | −0.024 (7) | 0.003 (13) | −0.025 (8) |
C420 | 0.160 (7) | 0.058 (4) | 0.203 (8) | 0.002 (4) | 0.027 (6) | −0.001 (5) |
C419 | 0.160 (7) | 0.058 (4) | 0.203 (8) | 0.002 (4) | 0.027 (6) | −0.001 (5) |
C333 | 0.164 (12) | 0.120 (11) | 0.141 (11) | −0.090 (10) | 0.000 (9) | −0.031 (9) |
I305 | 0.174 (2) | 0.0485 (11) | 0.314 (4) | −0.0079 (11) | −0.150 (3) | 0.0299 (14) |
Zn33 | 0.0857 (18) | 0.084 (3) | 0.176 (3) | −0.0315 (15) | −0.066 (2) | 0.055 (2) |
I306 | 0.1139 (16) | 0.306 (5) | 0.195 (2) | −0.052 (2) | −0.0350 (14) | 0.151 (3) |
N312 | 0.089 (5) | 0.074 (6) | 0.178 (11) | −0.009 (5) | −0.017 (7) | −0.002 (7) |
I404 | 0.155 (3) | 0.0639 (15) | 0.440 (9) | −0.0531 (16) | 0.095 (4) | −0.093 (3) |
Zn42 | 0.158 (5) | 0.0252 (15) | 0.298 (10) | −0.002 (2) | 0.042 (5) | 0.005 (3) |
I403 | 0.271 (5) | 0.0658 (16) | 0.361 (7) | 0.018 (2) | 0.053 (5) | 0.052 (3) |
I301 | 0.277 (5) | 0.0575 (15) | 0.229 (4) | 0.055 (2) | −0.118 (3) | −0.0172 (15) |
Zn31 | 0.204 (6) | 0.037 (2) | 0.237 (8) | −0.026 (3) | −0.117 (5) | −0.005 (3) |
I302 | 0.258 (5) | 0.118 (3) | 0.276 (6) | −0.101 (3) | −0.105 (4) | 0.025 (3) |
C332 | 0.164 (12) | 0.120 (11) | 0.141 (11) | −0.090 (10) | 0.000 (9) | −0.031 (9) |
C432 | 0.164 (12) | 0.120 (11) | 0.141 (11) | −0.090 (10) | 0.000 (9) | −0.031 (9) |
C433 | 0.164 (12) | 0.120 (11) | 0.141 (11) | −0.090 (10) | 0.000 (9) | −0.031 (9) |
C404 | 0.140 (6) | 0.040 (2) | 0.144 (6) | −0.005 (3) | −0.060 (5) | 0.002 (3) |
C405 | 0.140 (6) | 0.040 (2) | 0.144 (6) | −0.005 (3) | −0.060 (5) | 0.002 (3) |
C320 | 0.160 (7) | 0.058 (4) | 0.203 (8) | 0.002 (4) | 0.027 (6) | −0.001 (5) |
C321 | 0.095 (7) | 0.085 (7) | 0.130 (9) | 0.002 (6) | −0.001 (7) | 0.002 (7) |
C422 | 0.160 (7) | 0.058 (4) | 0.203 (8) | 0.002 (4) | 0.027 (6) | −0.001 (5) |
C423 | 0.160 (7) | 0.058 (4) | 0.203 (8) | 0.002 (4) | 0.027 (6) | −0.001 (5) |
N307 | 0.160 (7) | 0.058 (4) | 0.203 (8) | 0.002 (4) | 0.027 (6) | −0.001 (5) |
C319 | 0.160 (7) | 0.058 (4) | 0.203 (8) | 0.002 (4) | 0.027 (6) | −0.001 (5) |
C322 | 0.160 (7) | 0.058 (4) | 0.203 (8) | 0.002 (4) | 0.027 (6) | −0.001 (5) |
Geometric parameters (Å, º) top I402—Zn41 | 2.537 (5) | C336—N312 | 1.285 (18) |
I401—Zn41 | 2.519 (5) | C302—H302 | 0.9500 |
I405—Zn43 | 2.520 (11) | C302—C301 | 1.384 (15) |
I406—Zn43 | 2.504 (15) | C335—H335 | 0.9500 |
I304—Zn32 | 2.508 (5) | C313—H313 | 0.9500 |
Zn41—N311i | 2.094 (10) | C313—C312 | 1.367 (16) |
Zn41—N301 | 2.103 (9) | C310—H310 | 0.9500 |
I303—Zn32 | 2.502 (5) | C310—C311 | 1.325 (15) |
Zn43—N305ii | 2.064 (14) | C301—H301 | 0.9500 |
Zn43—N312 | 1.931 (15) | C311—H311 | 0.9500 |
Zn32—N306 | 2.160 (11) | C312—H312 | 0.9500 |
Zn32—N00W | 1.98 (3) | C329—H329 | 0.9500 |
N308—C326 | 1.339 (17) | C329—C328 | 1.41 (2) |
N308—C324 | 1.355 (15) | C328—H328 | 0.9500 |
N311—C330 | 1.324 (17) | C323—H323 | 0.9500 |
N311—C329 | 1.26 (2) | C323—C422 | 1.46 (2) |
N311—Zn51iii | 2.36 (10) | C304—H304 | 0.9500 |
N309—C325 | 1.320 (15) | C304—C305 | 1.329 (18) |
N309—C324 | 1.370 (14) | C315—H315 | 0.9500 |
N302—C306 | 1.349 (11) | C315—C314 | 1.355 (18) |
N302—C308 | 1.307 (14) | C317—H317 | 0.9500 |
N310—C326 | 1.334 (16) | C317—C318 | 1.377 (17) |
N310—C325 | 1.367 (14) | C314—H314 | 0.9500 |
N303—C306 | 1.309 (12) | C305—H305 | 0.9500 |
N303—C307 | 1.365 (12) | C318—H318 | 0.9500 |
N304—C307 | 1.341 (12) | C420—H420 | 0.9500 |
N304—C308 | 1.325 (14) | C420—C419 | 1.383 (18) |
C326—C334 | 1.482 (18) | C420—C321 | 1.411 (18) |
N305—C311 | 1.308 (16) | C419—H419 | 0.9500 |
N305—C312 | 1.323 (16) | C333—H333 | 0.9500 |
N305—Zn33iv | 2.087 (9) | C333—C332 | 1.52 (2) |
N301—C301 | 1.342 (14) | I305—Zn33 | 2.497 (6) |
N301—C305 | 1.369 (16) | Zn33—I306 | 2.536 (7) |
N301—Zn31 | 2.064 (10) | Zn33—N312 | 2.101 (11) |
N301—Zn51 | 1.97 (8) | N312—C332 | 1.29 (2) |
N301—C405 | 1.384 (19) | N312—C432 | 1.30 (3) |
C334—C335 | 1.369 (19) | I404—Zn42 | 2.514 (7) |
C334—C333 | 1.43 (2) | Zn42—I403 | 2.496 (10) |
C334—C433 | 1.40 (3) | Zn42—N307 | 1.977 (12) |
C325—C327 | 1.489 (15) | I301—Zn31 | 2.538 (8) |
C327—C331 | 1.433 (18) | Zn31—I302 | 2.504 (10) |
C327—C328 | 1.340 (18) | C332—H332 | 0.9500 |
N306—C314 | 1.28 (2) | I501—Zn51 | 2.34 (6) |
N306—C318 | 1.32 (2) | I502—Zn51 | 2.34 (6) |
N306—Zn42 | 2.159 (11) | C432—H432 | 0.9500 |
C303—C306 | 1.472 (13) | C432—C433 | 1.52 (3) |
C303—C302 | 1.372 (14) | C433—H433 | 0.9500 |
C303—C304 | 1.383 (18) | C404—H404 | 0.9500 |
C303—C404 | 1.380 (19) | C404—C405 | 1.326 (19) |
C331—H331 | 0.9500 | C405—H405 | 0.9500 |
C331—C330 | 1.390 (17) | C320—H320 | 0.9500 |
C309—C307 | 1.459 (15) | C320—C321 | 1.3900 |
C309—C313 | 1.380 (17) | C320—C319 | 1.3900 |
C309—C310 | 1.406 (15) | C321—C422 | 1.3900 |
C324—C321 | 1.401 (17) | C321—C322 | 1.379 (18) |
C330—H330 | 0.9500 | C422—H422 | 0.9500 |
N00W—C323 | 1.388 (18) | C423—H423 | 0.9500 |
N00W—C419 | 1.379 (18) | C423—N307 | 1.3900 |
C308—C316 | 1.521 (12) | C423—C322 | 1.48 (2) |
C316—C315 | 1.400 (18) | N307—C319 | 1.3900 |
C316—C317 | 1.406 (17) | C319—H319 | 0.9500 |
C336—H336 | 0.9500 | C322—H322 | 0.9500 |
C336—C335 | 1.394 (17) | | |
| | | |
I401—Zn41—I402 | 126.4 (2) | N305—C311—H311 | 116.8 |
N311i—Zn41—I402 | 107.8 (4) | C310—C311—H311 | 116.8 |
N311i—Zn41—I401 | 108.3 (4) | N305—C312—C313 | 121.9 (11) |
N311i—Zn41—N301 | 96.9 (4) | N305—C312—H312 | 119.1 |
N301—Zn41—I402 | 101.1 (4) | C313—C312—H312 | 119.1 |
N301—Zn41—I401 | 112.3 (4) | N311—C329—H329 | 117.7 |
I406—Zn43—I405 | 125.2 (5) | N311—C329—C328 | 124.6 (13) |
N305ii—Zn43—I405 | 112.6 (7) | C328—C329—H329 | 117.7 |
N305ii—Zn43—I406 | 94.6 (8) | C327—C328—C329 | 116.9 (15) |
N312—Zn43—I405 | 117.2 (8) | C327—C328—H328 | 121.5 |
N312—Zn43—I406 | 96.7 (8) | C329—C328—H328 | 121.5 |
N312—Zn43—N305ii | 107.1 (6) | N00W—C323—H323 | 119.8 |
I303—Zn32—I304 | 122.2 (2) | N00W—C323—C422 | 120 (2) |
N306—Zn32—I304 | 105.6 (4) | C422—C323—H323 | 119.8 |
N306—Zn32—I303 | 111.5 (5) | C303—C304—H304 | 119.0 |
N00W—Zn32—I304 | 101.1 (9) | C305—C304—C303 | 122.0 (14) |
N00W—Zn32—I303 | 115.0 (11) | C305—C304—H304 | 119.0 |
N00W—Zn32—N306 | 98.4 (11) | C316—C315—H315 | 122.4 |
C326—N308—C324 | 117.3 (10) | C314—C315—C316 | 115.3 (14) |
Zn41iii—N311—Zn51iii | 13.0 (8) | C314—C315—H315 | 122.4 |
C330—N311—Zn41iii | 121.6 (11) | C316—C317—H317 | 121.4 |
C330—N311—Zn51iii | 109.5 (12) | C318—C317—C316 | 117.2 (13) |
C329—N311—Zn41iii | 117.2 (9) | C318—C317—H317 | 121.4 |
C329—N311—C330 | 121.1 (11) | N306—C314—C315 | 126.1 (16) |
C329—N311—Zn51iii | 128.8 (12) | N306—C314—H314 | 116.9 |
C325—N309—C324 | 116.0 (10) | C315—C314—H314 | 116.9 |
C308—N302—C306 | 113.4 (8) | N301—C305—H305 | 119.8 |
C326—N310—C325 | 113.0 (12) | C304—C305—N301 | 120.4 (14) |
C306—N303—C307 | 115.5 (8) | C304—C305—H305 | 119.8 |
C308—N304—C307 | 113.9 (8) | N306—C318—C317 | 121.7 (14) |
N308—C326—C334 | 119.7 (10) | N306—C318—H318 | 119.1 |
N310—C326—N308 | 125.7 (11) | C317—C318—H318 | 119.1 |
N310—C326—C334 | 114.7 (14) | C419—C420—H420 | 119.7 |
Zn43iv—N305—Zn33iv | 13.3 (5) | C419—C420—C321 | 121 (2) |
C311—N305—Zn43iv | 120.4 (9) | C321—C420—H420 | 119.7 |
C311—N305—C312 | 117.0 (9) | N00W—C419—C420 | 125 (2) |
C311—N305—Zn33iv | 125.5 (7) | N00W—C419—H419 | 117.6 |
C312—N305—Zn43iv | 122.5 (8) | C420—C419—H419 | 117.6 |
C312—N305—Zn33iv | 116.6 (8) | C334—C333—H333 | 124.8 |
C301—N301—Zn41 | 120.5 (7) | C334—C333—C332 | 110.4 (17) |
C301—N301—C305 | 117.7 (10) | C332—C333—H333 | 124.8 |
C305—N301—Zn41 | 121.4 (9) | N305ii—Zn33—I305 | 105.6 (4) |
C405—N301—Zn31 | 118.3 (10) | N305ii—Zn33—I306 | 108.2 (5) |
C335—C334—C326 | 122.6 (11) | N305ii—Zn33—N312 | 100.3 (5) |
C335—C334—C333 | 123.4 (12) | I305—Zn33—I306 | 124.7 (2) |
C335—C334—C433 | 110 (2) | N312—Zn33—I305 | 106.9 (4) |
C333—C334—C326 | 113.7 (14) | N312—Zn33—I306 | 108.5 (5) |
C433—C334—C326 | 114.6 (17) | C336—N312—Zn43 | 134.5 (14) |
N309—C325—N310 | 126.7 (10) | C336—N312—Zn33 | 121.7 (12) |
N309—C325—C327 | 115.3 (10) | C336—N312—C332 | 120.2 (12) |
N310—C325—C327 | 117.6 (13) | C336—N312—C432 | 107 (2) |
C331—C327—C325 | 120.6 (10) | C332—N312—Zn43 | 104.6 (11) |
C328—C327—C325 | 120.6 (14) | C432—N312—Zn33 | 122.0 (14) |
C328—C327—C331 | 118.5 (11) | N306—Zn42—I404 | 115.4 (5) |
C314—N306—Zn32 | 108.9 (11) | N306—Zn42—I403 | 100.6 (6) |
C314—N306—C318 | 119.6 (11) | I403—Zn42—I404 | 118.8 (3) |
C314—N306—Zn42 | 130.4 (12) | N307—Zn42—N306 | 103.9 (8) |
C318—N306—Zn32 | 131.4 (10) | N307—Zn42—I404 | 118.5 (8) |
C318—N306—Zn42 | 109.4 (11) | N307—Zn42—I403 | 96.5 (9) |
C302—C303—C306 | 120.2 (9) | N311i—Zn31—I301 | 107.7 (5) |
C302—C303—C304 | 116.1 (12) | N311i—Zn31—I302 | 106.4 (5) |
C304—C303—C306 | 121.7 (10) | N301—Zn31—N311i | 98.5 (4) |
C404—C303—C306 | 122.4 (12) | N301—Zn31—I301 | 105.4 (5) |
C327—C331—H331 | 120.4 | N301—Zn31—I302 | 107.0 (5) |
C330—C331—C327 | 119.2 (11) | I302—Zn31—I301 | 127.9 (3) |
C330—C331—H331 | 120.4 | C333—C332—H332 | 118.6 |
C313—C309—C307 | 123.1 (10) | N312—C332—C333 | 122.8 (15) |
C313—C309—C310 | 116.7 (10) | N312—C332—H332 | 118.6 |
C310—C309—C307 | 120.2 (10) | N301—Zn51—N311i | 93 (4) |
N308—C324—N309 | 121.4 (13) | N301—Zn51—I501 | 101 (2) |
N308—C324—C321 | 118.7 (10) | N301—Zn51—I502 | 113 (3) |
N309—C324—C321 | 119.8 (10) | I502—Zn51—I501 | 112 (4) |
N302—C306—C303 | 115.2 (9) | N312—C432—H432 | 116.7 |
N303—C306—N302 | 125.3 (9) | N312—C432—C433 | 127 (3) |
N303—C306—C303 | 119.5 (8) | C433—C432—H432 | 116.7 |
N303—C307—C309 | 117.2 (9) | C334—C433—C432 | 107 (3) |
N304—C307—N303 | 123.1 (9) | C334—C433—H433 | 126.3 |
N304—C307—C309 | 119.5 (9) | C432—C433—H433 | 126.3 |
N311—C330—C331 | 119.2 (14) | C303—C404—H404 | 119.6 |
N311—C330—H330 | 120.4 | C405—C404—C303 | 120.8 (19) |
C331—C330—H330 | 120.4 | C405—C404—H404 | 119.6 |
C323—N00W—Zn32 | 115 (2) | N301—C405—H405 | 119.3 |
C419—N00W—Zn32 | 131.3 (18) | C404—C405—N301 | 121.3 (17) |
C419—N00W—C323 | 113.3 (19) | C404—C405—H405 | 119.3 |
N302—C308—N304 | 128.0 (8) | C321—C320—H320 | 120.0 |
N302—C308—C316 | 115.1 (9) | C321—C320—C319 | 120.0 |
N304—C308—C316 | 116.9 (9) | C319—C320—H320 | 120.0 |
C315—C316—C308 | 120.9 (10) | C324—C321—C420 | 122.0 (16) |
C315—C316—C317 | 119.7 (10) | C320—C321—C324 | 118.0 (9) |
C317—C316—C308 | 119.4 (9) | C422—C321—C324 | 122.0 (9) |
C335—C336—H336 | 117.7 | C422—C321—C420 | 113.7 (15) |
N312—C336—H336 | 117.7 | C322—C321—C324 | 120.9 (14) |
N312—C336—C335 | 124.5 (16) | C322—C321—C320 | 117.4 (11) |
C303—C302—H302 | 119.9 | C323—C422—H422 | 121.7 |
C303—C302—C301 | 120.2 (9) | C321—C422—C323 | 116.5 (14) |
C301—C302—H302 | 119.9 | C321—C422—H422 | 121.7 |
C334—C335—C336 | 116.7 (13) | N307—C423—H423 | 122.2 |
C334—C335—H335 | 121.7 | N307—C423—C322 | 115.5 (10) |
C336—C335—H335 | 121.7 | C322—C423—H423 | 122.2 |
C309—C313—H313 | 120.0 | C423—N307—Zn42 | 127.1 (11) |
C312—C313—C309 | 120.0 (11) | C423—N307—C319 | 120.0 |
C312—C313—H313 | 120.0 | C319—N307—Zn42 | 112.1 (11) |
C309—C310—H310 | 121.2 | C320—C319—H319 | 120.0 |
C311—C310—C309 | 117.6 (11) | N307—C319—C320 | 120.0 |
C311—C310—H310 | 121.2 | N307—C319—H319 | 120.0 |
N301—C301—C302 | 120.5 (10) | C321—C322—C423 | 115.0 (17) |
N301—C301—H301 | 119.8 | C321—C322—H322 | 122.5 |
C302—C301—H301 | 119.8 | C423—C322—H322 | 122.5 |
N305—C311—C310 | 126.4 (11) | | |
| | | |
Zn41iii—N311—C330—C331 | 169.8 (8) | C307—C309—C313—C312 | −178.0 (17) |
Zn41iii—N311—C329—C328 | −168.1 (15) | C307—C309—C310—C311 | 179.8 (15) |
Zn41—N301—C301—C302 | 169.9 (12) | C330—N311—C329—C328 | 9 (3) |
Zn41—N301—C305—C304 | −172 (2) | N00W—C323—C422—C321 | −37 (4) |
Zn43iv—N305—C311—C310 | 172.3 (16) | C308—N302—C306—N303 | −2 (2) |
Zn43iv—N305—C312—C313 | −170.5 (16) | C308—N302—C306—C303 | 177.8 (12) |
Zn43—N312—C332—C333 | 171 (2) | C308—N304—C307—N303 | −6.0 (19) |
Zn32—N306—C314—C315 | 177 (2) | C308—N304—C307—C309 | 179.6 (13) |
Zn32—N306—C318—C317 | −179.3 (14) | C308—C316—C315—C314 | 173.8 (18) |
Zn32—N00W—C323—C422 | −170 (2) | C308—C316—C317—C318 | −176.0 (15) |
Zn32—N00W—C419—C420 | −167 (3) | C316—C315—C314—N306 | 4 (4) |
N308—C326—C334—C335 | −165.7 (10) | C316—C317—C318—N306 | 1 (3) |
N308—C326—C334—C333 | 20.3 (18) | C336—N312—C332—C333 | −17 (3) |
N308—C326—C334—C433 | −28 (3) | C336—N312—C432—C433 | 28 (8) |
N308—C324—C321—C420 | 151.7 (18) | C302—C303—C306—N302 | −179.4 (13) |
N308—C324—C321—C320 | 171.0 (12) | C302—C303—C306—N303 | 1 (2) |
N308—C324—C321—C422 | −10.0 (16) | C302—C303—C304—C305 | −12 (5) |
N308—C324—C321—C322 | −31 (2) | C335—C334—C333—C332 | −4 (3) |
N311—C329—C328—C327 | −7 (3) | C335—C334—C433—C432 | −47 (6) |
N309—C325—C327—C331 | −175.3 (9) | C335—C336—N312—Zn43 | 176.9 (11) |
N309—C325—C327—C328 | 11.4 (17) | C335—C336—N312—Zn33 | 175.8 (10) |
N309—C324—C321—C420 | −23 (2) | C335—C336—N312—C332 | 8 (2) |
N309—C324—C321—C320 | −4.1 (16) | C335—C336—N312—C432 | −37 (4) |
N309—C324—C321—C422 | 174.9 (12) | C313—C309—C307—N303 | −177.8 (16) |
N309—C324—C321—C322 | 153.7 (17) | C313—C309—C307—N304 | −3 (2) |
N302—C308—C316—C315 | −5 (2) | C313—C309—C310—C311 | −2 (3) |
N302—C308—C316—C317 | 174.4 (15) | C310—C309—C307—N303 | 0 (2) |
N310—C326—C334—C335 | 14.1 (14) | C310—C309—C307—N304 | 175.1 (14) |
N310—C326—C334—C333 | −159.9 (14) | C310—C309—C313—C312 | 4 (3) |
N310—C326—C334—C433 | 152 (3) | C301—N301—C305—C304 | 16 (4) |
N310—C325—C327—C331 | −2.0 (13) | C311—N305—C312—C313 | 6 (3) |
N310—C325—C327—C328 | −175.2 (13) | C312—N305—C311—C310 | −4 (3) |
N304—C308—C316—C315 | 174.4 (15) | C329—N311—C330—C331 | −7.4 (18) |
N304—C308—C316—C317 | −6 (2) | C328—C327—C331—C330 | −1.8 (18) |
C326—N308—C324—N309 | −2.9 (14) | C323—N00W—C419—C420 | 6 (5) |
C326—N308—C324—C321 | −177.9 (10) | C304—C303—C306—N302 | −16 (3) |
C326—N310—C325—N309 | 0.1 (13) | C304—C303—C306—N303 | 164 (3) |
C326—N310—C325—C327 | −172.4 (9) | C304—C303—C302—C301 | 10 (3) |
C326—C334—C335—C336 | −177.2 (10) | C315—C316—C317—C318 | 3 (3) |
C326—C334—C333—C332 | 170.1 (17) | C317—C316—C315—C314 | −6 (3) |
C326—C334—C433—C432 | 170 (4) | C314—N306—C318—C317 | −3 (3) |
C334—C333—C332—N312 | 14 (4) | C305—N301—C301—C302 | −18 (3) |
C325—N309—C324—N308 | 1.2 (14) | C318—N306—C314—C315 | 0 (4) |
C325—N309—C324—C321 | 176.1 (9) | C420—C321—C422—C323 | 35 (3) |
C325—N310—C326—N308 | −2.1 (14) | C419—N00W—C323—C422 | 15 (4) |
C325—N310—C326—C334 | 178.2 (8) | C419—C420—C321—C324 | −178 (2) |
C325—C327—C331—C330 | −175.2 (9) | C419—C420—C321—C422 | −15 (3) |
C325—C327—C328—C329 | 176.3 (14) | C333—C334—C335—C336 | −4 (2) |
C327—C331—C330—N311 | 3.8 (16) | Zn33iv—N305—C311—C310 | −173.0 (15) |
C303—C302—C301—N301 | 5 (2) | Zn33iv—N305—C312—C313 | 175.8 (15) |
C303—C304—C305—N301 | −1 (5) | Zn33—N312—C432—C433 | 175 (5) |
C303—C404—C405—N301 | −8 (5) | N312—C336—C335—C334 | 3 (2) |
C331—C327—C328—C329 | 3 (2) | N312—C432—C433—C334 | 13 (10) |
C309—C313—C312—N305 | −6 (3) | Zn42—N306—C314—C315 | 171.3 (18) |
C309—C310—C311—N305 | 2 (3) | Zn42—N306—C318—C317 | −175.7 (16) |
C324—N308—C326—N310 | 3.4 (15) | Zn42—N307—C319—C320 | 170.6 (16) |
C324—N308—C326—C334 | −176.8 (9) | Zn31—N301—C405—C404 | −169 (2) |
C324—N309—C325—N310 | 0.2 (14) | Zn51iii—N311—C330—C331 | 165 (2) |
C324—N309—C325—C327 | 172.9 (8) | Zn51iii—N311—C329—C328 | −161 (3) |
C324—C321—C422—C323 | −162 (2) | C433—C334—C335—C336 | 43 (3) |
C324—C321—C322—C423 | 163.1 (18) | C404—C303—C306—N302 | 14 (3) |
C306—N302—C308—N304 | 8 (2) | C404—C303—C306—N303 | −166 (3) |
C306—N302—C308—C316 | −173.1 (12) | C320—C321—C322—C423 | −39 (3) |
C306—N303—C307—N304 | 10 (2) | C321—C420—C419—N00W | −7 (5) |
C306—N303—C307—C309 | −175.3 (12) | C321—C320—C319—N307 | 0.0 |
C306—C303—C302—C301 | 174.4 (14) | C423—N307—C319—C320 | 0.0 |
C306—C303—C304—C305 | −176 (2) | N307—C423—C322—C321 | 38 (3) |
C306—C303—C404—C405 | −173 (2) | C319—C320—C321—C324 | 179.0 (12) |
C307—N303—C306—N302 | −6 (2) | C319—C320—C321—C322 | 20.5 (18) |
C307—N303—C306—C303 | 174.1 (12) | C322—C423—N307—Zn42 | 172 (2) |
C307—N304—C308—N302 | −4 (2) | C322—C423—N307—C319 | −18.7 (16) |
C307—N304—C308—C316 | 177.1 (12) | | |
Symmetry codes: (i) x, −y+1, z+1/2; (ii) x+1/2, y−1/2, z; (iii) x, −y+1, z−1/2; (iv) x−1/2, y+1/2, z. |
(2',6'-dimethoxy-[1,1'-biphenyl]-2-yl)methanol (absorbed in crystalline sponge) (25_1_48c)
top Crystal data top C108H72I18N36Zn9·1.018(C15H16O3)·1.116(C6H12) | F(000) = 19055 |
Mr = 5089.17 | Dx = 1.402 Mg m−3 |
Monoclinic, C2/c | Cu Kα radiation, λ = 1.54184 Å |
a = 78.5587 (18) Å | Cell parameters from 19374 reflections |
b = 14.9697 (2) Å | θ = 2.3–73.8° |
c = 41.6779 (6) Å | µ = 19.38 mm−1 |
β = 100.259 (2)° | T = 100 K |
V = 48229.6 (15) Å3 | Block, light yellow |
Z = 8 | 0.13 × 0.11 × 0.05 mm |
Data collection top Rigaku 007HF equipped with Varimax confocal mirrors and a UG2 goniometer and HyPix 6000HE detector diffractometer | 43855 independent reflections |
Radiation source: Rotating anode, Rigaku 007 HF | 30847 reflections with I > 2σ(I) |
Varimax focusing mirrors monochromator | Rint = 0.037 |
Detector resolution: 10 pixels mm-1 | θmax = 68.3°, θmin = 2.3° |
profile data from ω–scans | h = −94→94 |
Absorption correction: analytical CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. | k = −18→17 |
Tmin = 0.182, Tmax = 0.470 | l = −50→43 |
143224 measured reflections | |
Refinement top Refinement on F2 | Primary atom site location: dual |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.070 | H-atom parameters constrained |
wR(F2) = 0.240 | w = 1/[σ2(Fo2) + (0.1358P)2 + 270.6525P] where P = (Fo2 + 2Fc2)/3 |
S = 1.05 | (Δ/σ)max = 0.009 |
43855 reflections | Δρmax = 1.98 e Å−3 |
2390 parameters | Δρmin = −1.08 e Å−3 |
999 restraints | |
Special details top Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. |
Refinement. All non-hydrogen atoms for framework and guest molecules were resolved from the electron difference map (EDM). During initial structure refinement, the isotropic Uij values of the guest atoms were fixed at 0.08 and the linked occupancy allowed to refine freely. The molecular occupancy for each guest molecule was then fixed for all subsequent refinements. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
I309 | 0.58657 (5) | 0.99761 (18) | 0.25902 (10) | 0.0635 (8) | 0.67 (2) |
I313 | 0.60189 (3) | 0.02487 (12) | 0.40881 (4) | 0.0685 (3) | 0.760 (3) |
I306 | 0.45169 (6) | 1.3908 (3) | 0.28362 (11) | 0.0823 (11) | 0.548 (3) |
I407 | 0.43876 (13) | 0.5436 (5) | 0.1559 (2) | 0.192 (6) | 0.305 (12) |
I408 | 0.44160 (12) | 0.5420 (5) | 0.0533 (2) | 0.218 (8) | 0.305 (12) |
I312 | 0.62143 (4) | 0.8962 (3) | 0.60172 (9) | 0.0858 (8) | 0.760 (3) |
I305 | 0.39746 (5) | 1.4660 (2) | 0.23202 (10) | 0.0810 (8) | 0.548 (3) |
I314 | 0.60616 (3) | 0.10524 (8) | 0.51203 (3) | 0.0812 (4) | 0.760 (3) |
I310 | 0.63513 (5) | 0.8414 (3) | 0.25571 (8) | 0.0839 (9) | 0.67 (2) |
I311 | 0.56682 (3) | 1.00044 (12) | 0.56781 (5) | 0.0877 (5) | 0.760 (3) |
I303 | 0.41796 (12) | 0.5101 (3) | 0.44601 (13) | 0.1037 (13) | 0.5686 |
I315 | 0.75425 (8) | 0.4801 (3) | 0.60423 (11) | 0.1057 (9) | 0.79 (3) |
I316 | 0.80237 (3) | 0.3267 (5) | 0.59444 (8) | 0.1041 (10) | 0.79 (3) |
I304 | 0.46609 (9) | 0.6556 (8) | 0.43419 (17) | 0.1014 (16) | 0.5686 |
I301 | 0.26973 (6) | 0.9949 (3) | 0.24836 (9) | 0.0708 (6) | 0.507 (3) |
I302 | 0.27042 (4) | 0.9219 (2) | 0.35096 (7) | 0.0781 (6) | 0.507 (3) |
I317 | 0.78180 (4) | 0.39014 (19) | 0.94291 (7) | 0.1138 (8) | 0.603 (3) |
Zn33 | 0.42146 (7) | 1.3540 (3) | 0.25266 (12) | 0.060 (2) | 0.548 (3) |
Zn35 | 0.60371 (7) | 0.8533 (4) | 0.26107 (12) | 0.0535 (11) | 0.67 (2) |
Zn44 | 0.45294 (9) | 0.5929 (4) | 0.10939 (10) | 0.041 (2) | 0.305 (12) |
Zn32 | 0.43520 (11) | 0.6522 (6) | 0.4450 (3) | 0.0602 (14) | 0.5686 |
Zn36 | 0.58990 (6) | 0.8810 (3) | 0.57562 (10) | 0.0631 (8) | 0.760 (3) |
Zn38 | 0.77147 (6) | 0.3367 (3) | 0.60429 (9) | 0.0721 (14) | 0.79 (3) |
I318 | 0.72786 (6) | 0.4774 (2) | 0.89811 (6) | 0.1357 (11) | 0.603 (3) |
Zn37 | 0.61498 (4) | 0.12287 (18) | 0.45652 (6) | 0.0628 (6) | 0.760 (3) |
Zn31 | 0.28188 (9) | 0.9006 (7) | 0.29822 (16) | 0.0597 (12) | 0.507 (3) |
Zn39 | 0.75158 (8) | 0.3637 (5) | 0.91251 (14) | 0.0878 (11) | 0.603 (3) |
N308 | 0.44255 (9) | 1.0580 (4) | 0.13440 (13) | 0.0481 (14) | |
N316 | 0.56766 (10) | 0.5149 (4) | 0.15281 (14) | 0.0557 (17) | |
N310 | 0.44392 (9) | 1.0560 (4) | 0.07801 (14) | 0.0520 (16) | |
N309 | 0.43651 (9) | 1.1894 (4) | 0.10288 (14) | 0.0512 (16) | |
N304 | 0.39722 (10) | 0.9787 (4) | 0.33325 (14) | 0.0540 (16) | |
N315 | 0.53981 (11) | 0.4634 (5) | 0.12747 (15) | 0.0596 (17) | |
N320 | 0.60413 (10) | 0.5714 (4) | 0.39775 (15) | 0.0580 (17) | |
N312 | 0.45036 (10) | 0.7334 (4) | 0.10933 (16) | 0.0605 (18) | |
N306 | 0.41037 (11) | 1.2584 (4) | 0.27749 (15) | 0.0603 (19) | |
N314 | 0.54257 (10) | 0.5974 (4) | 0.15821 (14) | 0.0556 (17) | |
N311 | 0.43591 (12) | 1.2798 (4) | −0.01317 (15) | 0.066 (2) | |
N318 | 0.59028 (11) | 0.7694 (5) | 0.22650 (15) | 0.0609 (18) | |
N307 | 0.42644 (11) | 1.2834 (4) | 0.21303 (15) | 0.0606 (18) | |
N313 | 0.47876 (11) | 0.5768 (5) | 0.11783 (18) | 0.0657 (19) | |
N321 | 0.59743 (11) | 0.7104 (4) | 0.41989 (15) | 0.0611 (18) | |
N324 | 0.61192 (11) | 0.2578 (5) | 0.44438 (18) | 0.0667 (19) | |
N332 | 0.76729 (10) | 0.1910 (4) | 0.76263 (16) | 0.0603 (17) | |
N305 | 0.42078 (11) | 0.7345 (4) | 0.41026 (15) | 0.0629 (19) | |
N322 | 0.60372 (11) | 0.5848 (4) | 0.45424 (16) | 0.0639 (19) | |
N319 | 0.60130 (11) | 0.7865 (4) | 0.30407 (16) | 0.0629 (19) | |
N333 | 0.77548 (10) | 0.0531 (5) | 0.74128 (18) | 0.0646 (18) | |
N302 | 0.36954 (10) | 1.0296 (5) | 0.30934 (15) | 0.0591 (17) | |
N323 | 0.59013 (12) | 0.8134 (5) | 0.53215 (16) | 0.072 (2) | |
N317 | 0.57911 (13) | 0.2233 (5) | 0.10038 (18) | 0.070 (2) | |
N334 | 0.77234 (10) | 0.0652 (4) | 0.79675 (16) | 0.0595 (17) | |
N303 | 0.37221 (11) | 0.8981 (5) | 0.34125 (18) | 0.067 (2) | |
N327 | 0.70102 (13) | −0.0181 (5) | 0.46701 (19) | 0.074 (2) | |
N328 | 0.72945 (12) | 0.0255 (5) | 0.49019 (17) | 0.071 (2) | |
C352 | 0.57059 (12) | 0.6497 (5) | 0.18493 (17) | 0.054 (2) | |
N335 | 0.77989 (11) | −0.2632 (5) | 0.7852 (2) | 0.073 (2) | |
N326 | 0.70564 (12) | 0.1106 (5) | 0.5004 (2) | 0.076 (2) | |
C326 | 0.44490 (11) | 1.0168 (5) | 0.10655 (16) | 0.0492 (18) | |
N331 | 0.77114 (12) | 0.2715 (5) | 0.64765 (18) | 0.071 (2) | |
O2A | 0.52281 (12) | 0.9698 (6) | 0.2920 (2) | 0.081 (3) | 0.7685 |
C324 | 0.43838 (11) | 1.1440 (4) | 0.13044 (16) | 0.0483 (17) | |
C343 | 0.55660 (14) | 0.4560 (5) | 0.13471 (18) | 0.058 (2) | |
C321 | 0.43450 (11) | 1.1931 (5) | 0.15953 (17) | 0.0512 (18) | |
O3A | 0.54158 (11) | 0.9287 (6) | 0.1927 (2) | 0.075 (2) | 0.7685 |
N330 | 0.75660 (12) | 0.2546 (6) | 0.57107 (18) | 0.074 (2) | |
C334 | 0.44740 (11) | 0.9178 (5) | 0.10782 (18) | 0.0519 (18) | |
N325 | 0.64149 (12) | 0.1063 (5) | 0.4619 (2) | 0.077 (2) | |
C345 | 0.56484 (13) | 0.3740 (5) | 0.12401 (18) | 0.059 (2) | |
C327 | 0.43869 (13) | 1.1913 (5) | 0.04593 (18) | 0.058 (2) | |
C362 | 0.60546 (12) | 0.5380 (5) | 0.42815 (18) | 0.057 (2) | |
C316 | 0.39458 (12) | 1.1156 (5) | 0.30369 (17) | 0.0525 (19) | |
C317 | 0.41156 (13) | 1.1376 (5) | 0.31485 (19) | 0.060 (2) | |
H317 | 0.418171 | 1.103476 | 0.331861 | 0.071* | |
C357 | 0.60034 (13) | 0.7032 (5) | 0.36331 (17) | 0.059 (2) | |
C339 | 0.51459 (13) | 0.5507 (5) | 0.13222 (19) | 0.059 (2) | |
N336 | 0.75322 (15) | 0.2952 (5) | 0.8692 (2) | 0.093 (3) | |
C344 | 0.55948 (13) | 0.5843 (5) | 0.16367 (16) | 0.054 (2) | |
C325 | 0.43984 (12) | 1.1428 (5) | 0.07720 (17) | 0.054 (2) | |
C308 | 0.38647 (11) | 1.0367 (5) | 0.31591 (17) | 0.0514 (18) | |
C307 | 0.38916 (12) | 0.9112 (5) | 0.34621 (19) | 0.0562 (19) | |
N301 | 0.30836 (12) | 0.9178 (5) | 0.3023 (3) | 0.086 (3) | |
C370 | 0.60801 (13) | 0.4404 (5) | 0.4327 (2) | 0.060 (2) | |
C329 | 0.43104 (13) | 1.3178 (5) | 0.01246 (19) | 0.064 (2) | |
H329 | 0.426406 | 1.376576 | 0.010142 | 0.076* | |
C406 | 0.76305 (13) | 0.2020 (5) | 0.8178 (2) | 0.064 (2) | |
C333 | 0.45097 (12) | 0.8716 (5) | 0.13744 (19) | 0.058 (2) | |
H333 | 0.452450 | 0.902795 | 0.157600 | 0.070* | |
C320 | 0.42874 (14) | 1.2802 (5) | 0.15642 (19) | 0.067 (3) | |
H320 | 0.427689 | 1.310192 | 0.136070 | 0.081* | |
C361 | 0.59946 (13) | 0.6699 (5) | 0.44902 (19) | 0.060 (2) | |
C342 | 0.53340 (13) | 0.5366 (5) | 0.13975 (17) | 0.057 (2) | |
C351 | 0.56328 (13) | 0.7257 (6) | 0.19617 (19) | 0.062 (2) | |
H351 | 0.551256 | 0.737315 | 0.190040 | 0.075* | |
C318 | 0.41912 (13) | 1.2083 (5) | 0.30174 (19) | 0.059 (2) | |
H318 | 0.430881 | 1.222228 | 0.310052 | 0.071* | |
C332 | 0.45230 (13) | 0.7797 (5) | 0.1367 (2) | 0.060 (2) | |
H332 | 0.454711 | 0.748277 | 0.156756 | 0.072* | |
O1A | 0.49521 (10) | 0.7579 (6) | 0.1995 (2) | 0.080 (2) | 0.7685 |
H1AA | 0.498461 | 0.709201 | 0.208552 | 0.120* | 0.7685 |
C360 | 0.60070 (12) | 0.6574 (5) | 0.39549 (18) | 0.057 (2) | |
C363 | 0.59612 (14) | 0.7223 (5) | 0.47724 (19) | 0.066 (2) | |
C350 | 0.57368 (14) | 0.7829 (6) | 0.21608 (19) | 0.064 (2) | |
H350 | 0.568654 | 0.835841 | 0.222862 | 0.077* | |
C322 | 0.43642 (13) | 1.1524 (5) | 0.18976 (18) | 0.062 (2) | |
H322 | 0.440443 | 1.092613 | 0.192545 | 0.074* | |
C393 | 0.77152 (13) | 0.1856 (6) | 0.7073 (2) | 0.065 (2) | |
C397 | 0.77534 (12) | 0.0195 (5) | 0.7708 (2) | 0.060 (2) | |
C306 | 0.36269 (13) | 0.9587 (6) | 0.3221 (2) | 0.062 (2) | |
C399 | 0.77758 (13) | −0.0788 (6) | 0.7752 (2) | 0.064 (2) | |
C398 | 0.76800 (12) | 0.1496 (5) | 0.7909 (2) | 0.060 (2) | |
C309 | 0.40018 (13) | 0.8482 (5) | 0.36775 (19) | 0.059 (2) | |
C328 | 0.43237 (13) | 1.2761 (5) | 0.04242 (18) | 0.062 (2) | |
H328 | 0.428921 | 1.306120 | 0.060294 | 0.074* | |
C355 | 0.59688 (14) | 0.8323 (6) | 0.3299 (2) | 0.069 (3) | |
H355 | 0.593924 | 0.893761 | 0.327195 | 0.083* | |
C359 | 0.60410 (15) | 0.7006 (5) | 0.30787 (19) | 0.071 (3) | |
H359 | 0.606309 | 0.667452 | 0.289619 | 0.086* | |
C380 | 0.72263 (15) | 0.0933 (7) | 0.5040 (2) | 0.074 (3) | |
C319 | 0.42445 (15) | 1.3239 (5) | 0.1836 (2) | 0.071 (3) | |
H319 | 0.420054 | 1.383163 | 0.181263 | 0.086* | |
C396 | 0.77165 (12) | 0.1393 (6) | 0.7386 (2) | 0.060 (2) | |
C336 | 0.44716 (14) | 0.7784 (6) | 0.0811 (2) | 0.071 (3) | |
H336 | 0.445818 | 0.745765 | 0.061276 | 0.086* | |
C364 | 0.59363 (14) | 0.8127 (6) | 0.4763 (2) | 0.068 (2) | |
H364 | 0.594021 | 0.845532 | 0.456986 | 0.082* | |
C379 | 0.71805 (17) | −0.0292 (6) | 0.4722 (2) | 0.074 (3) | |
C405 | 0.75848 (14) | 0.2900 (6) | 0.8148 (2) | 0.070 (3) | |
H405 | 0.758883 | 0.320891 | 0.795002 | 0.084* | |
C323 | 0.43245 (14) | 1.1995 (5) | 0.21563 (19) | 0.068 (3) | |
H323 | 0.434034 | 1.171332 | 0.236376 | 0.081* | |
C348 | 0.58893 (15) | 0.2820 (6) | 0.1182 (2) | 0.071 (3) | |
H348 | 0.601089 | 0.272865 | 0.122715 | 0.085* | |
C356 | 0.59660 (14) | 0.7926 (6) | 0.35923 (19) | 0.070 (3) | |
H356 | 0.593822 | 0.826716 | 0.376826 | 0.083* | |
C335 | 0.44575 (15) | 0.8686 (6) | 0.0798 (2) | 0.073 (3) | |
H335 | 0.443605 | 0.897900 | 0.059224 | 0.087* | |
C371 | 0.61127 (15) | 0.4073 (6) | 0.4645 (2) | 0.073 (3) | |
H371 | 0.612062 | 0.446826 | 0.482587 | 0.088* | |
C312 | 0.42708 (15) | 0.7779 (6) | 0.3875 (2) | 0.075 (3) | |
H312 | 0.438863 | 0.769665 | 0.385669 | 0.090* | |
C349 | 0.58198 (15) | 0.3582 (6) | 0.1307 (2) | 0.066 (2) | |
H349 | 0.589423 | 0.398837 | 0.143906 | 0.080* | |
C388 | 0.73447 (15) | 0.1498 (7) | 0.5266 (2) | 0.076 (3) | |
C353 | 0.58793 (15) | 0.6376 (6) | 0.1942 (2) | 0.074 (3) | |
H353 | 0.593474 | 0.587804 | 0.186362 | 0.088* | |
C381 | 0.72491 (18) | −0.1104 (7) | 0.4590 (3) | 0.085 (3) | |
N329 | 0.7385 (2) | −0.2613 (7) | 0.4335 (3) | 0.116 (5) | |
C378 | 0.69565 (15) | 0.0545 (6) | 0.4808 (2) | 0.074 (3) | |
C358 | 0.60406 (16) | 0.6554 (6) | 0.3364 (2) | 0.075 (3) | |
H358 | 0.606491 | 0.593263 | 0.338021 | 0.090* | |
C392 | 0.77609 (17) | 0.1410 (6) | 0.6806 (2) | 0.086 (3) | |
H392 | 0.779442 | 0.079981 | 0.682361 | 0.104* | |
C354 | 0.59731 (14) | 0.6980 (6) | 0.2148 (2) | 0.072 (2) | |
H354 | 0.609404 | 0.688567 | 0.221105 | 0.086* | |
C372 | 0.61331 (17) | 0.3164 (7) | 0.4695 (2) | 0.083 (3) | |
H372 | 0.615778 | 0.294278 | 0.491175 | 0.099* | |
C375 | 0.67691 (16) | 0.0735 (7) | 0.4739 (3) | 0.081 (3) | |
C313 | 0.41689 (14) | 0.8353 (6) | 0.3662 (2) | 0.070 (3) | |
H313 | 0.421840 | 0.866125 | 0.350216 | 0.084* | |
C315 | 0.38546 (13) | 1.1692 (6) | 0.2792 (2) | 0.069 (2) | |
H315 | 0.373550 | 1.158089 | 0.271227 | 0.083* | |
C303 | 0.34410 (14) | 0.9452 (6) | 0.3152 (2) | 0.073 (3) | |
C314 | 0.39368 (15) | 1.2377 (6) | 0.2666 (2) | 0.071 (3) | |
H314 | 0.387323 | 1.272308 | 0.249457 | 0.085* | |
C365 | 0.59051 (15) | 0.8556 (5) | 0.5043 (2) | 0.070 (3) | |
H365 | 0.588564 | 0.918212 | 0.503454 | 0.084* | |
C395 | 0.76684 (15) | 0.3141 (6) | 0.6736 (2) | 0.078 (3) | |
H395 | 0.763405 | 0.374998 | 0.671295 | 0.093* | |
C368 | 0.60898 (14) | 0.2896 (6) | 0.4143 (2) | 0.073 (3) | |
H368 | 0.608216 | 0.248921 | 0.396650 | 0.088* | |
C404 | 0.75325 (14) | 0.3342 (6) | 0.8406 (2) | 0.073 (3) | |
H404 | 0.749562 | 0.394515 | 0.837795 | 0.087* | |
C331 | 0.44372 (18) | 1.1508 (5) | 0.0193 (2) | 0.086 (4) | |
H331 | 0.448216 | 1.091762 | 0.020783 | 0.103* | |
C394 | 0.76723 (15) | 0.2731 (6) | 0.7029 (2) | 0.076 (3) | |
H394 | 0.764446 | 0.306538 | 0.720630 | 0.091* | |
C340 | 0.50641 (15) | 0.6049 (7) | 0.1514 (2) | 0.081 (3) | |
H340 | 0.512847 | 0.634909 | 0.169703 | 0.098* | |
C369 | 0.60695 (15) | 0.3806 (6) | 0.4076 (2) | 0.072 (3) | |
H369 | 0.604838 | 0.400960 | 0.385657 | 0.086* | |
C337 | 0.48700 (16) | 0.5278 (7) | 0.0982 (3) | 0.080 (3) | |
H337 | 0.480425 | 0.503307 | 0.078894 | 0.096* | |
C7A | 0.53203 (14) | 0.9529 (6) | 0.2422 (2) | 0.061 (3) | 0.7685 |
C330 | 0.44206 (19) | 1.1979 (6) | −0.0096 (2) | 0.091 (4) | |
H330 | 0.445545 | 1.169742 | −0.027805 | 0.110* | |
C346 | 0.55420 (17) | 0.3115 (7) | 0.1062 (3) | 0.093 (4) | |
H346 | 0.541967 | 0.317419 | 0.102174 | 0.111* | |
C401 | 0.77959 (15) | −0.2285 (7) | 0.7561 (3) | 0.083 (3) | |
H401 | 0.780034 | −0.267881 | 0.738379 | 0.100* | |
C338 | 0.50445 (15) | 0.5118 (7) | 0.1049 (2) | 0.079 (3) | |
H338 | 0.509635 | 0.474271 | 0.090948 | 0.094* | |
C385 | 0.7417 (2) | −0.1383 (8) | 0.4697 (3) | 0.096 (4) | |
H385 | 0.749114 | −0.105733 | 0.486115 | 0.115* | |
C366 | 0.5924 (2) | 0.7267 (6) | 0.5321 (2) | 0.114 (5) | |
H366 | 0.592414 | 0.695624 | 0.551965 | 0.137* | |
C341 | 0.48830 (16) | 0.6152 (7) | 0.1434 (3) | 0.084 (3) | |
H341 | 0.482706 | 0.651463 | 0.157121 | 0.100* | |
C403 | 0.77814 (17) | −0.1166 (7) | 0.8058 (3) | 0.090 (3) | |
H403 | 0.777560 | −0.079123 | 0.823995 | 0.108* | |
C390 | 0.76256 (15) | 0.2008 (8) | 0.5500 (3) | 0.086 (3) | |
H390 | 0.774670 | 0.198602 | 0.550315 | 0.103* | |
C389 | 0.75198 (16) | 0.1489 (8) | 0.5282 (3) | 0.086 (3) | |
H389 | 0.756863 | 0.111460 | 0.513855 | 0.103* | |
C400 | 0.77866 (16) | −0.1361 (7) | 0.7498 (3) | 0.083 (3) | |
H400 | 0.778767 | −0.113743 | 0.728550 | 0.100* | |
C402 | 0.77954 (17) | −0.2086 (7) | 0.8103 (3) | 0.090 (3) | |
H402 | 0.780252 | −0.232794 | 0.831562 | 0.108* | |
C367 | 0.5948 (2) | 0.6773 (6) | 0.5055 (2) | 0.109 (5) | |
H367 | 0.595541 | 0.613984 | 0.506591 | 0.131* | |
C407 | 0.7627 (2) | 0.1609 (6) | 0.8471 (3) | 0.107 (5) | |
H407 | 0.765857 | 0.099893 | 0.850268 | 0.129* | |
C391 | 0.77568 (18) | 0.1869 (7) | 0.6517 (3) | 0.092 (4) | |
H391 | 0.778836 | 0.155797 | 0.633791 | 0.110* | |
C8A | 0.52644 (16) | 1.0101 (7) | 0.2643 (3) | 0.074 (3) | 0.7685 |
C347 | 0.5626 (2) | 0.2381 (8) | 0.0943 (3) | 0.101 (4) | |
H347 | 0.555515 | 0.196295 | 0.080786 | 0.121* | |
C1A | 0.54038 (11) | 0.6745 (3) | 0.26229 (19) | 0.073 (3) | 0.7685 |
H1A | 0.542400 | 0.612828 | 0.266748 | 0.087* | 0.7685 |
C2A | 0.55144 (9) | 0.7381 (5) | 0.27904 (16) | 0.071 (3) | 0.7685 |
H2A | 0.561012 | 0.719883 | 0.294951 | 0.085* | 0.7685 |
C3A | 0.54848 (8) | 0.8284 (4) | 0.27252 (15) | 0.057 (3) | 0.7685 |
H3A | 0.556036 | 0.871876 | 0.283967 | 0.068* | 0.7685 |
C4A | 0.53447 (9) | 0.8551 (3) | 0.24924 (16) | 0.055 (2) | 0.7685 |
C5A | 0.52341 (8) | 0.7915 (4) | 0.23249 (16) | 0.067 (3) | 0.7685 |
C6A | 0.52637 (10) | 0.7012 (4) | 0.23901 (18) | 0.077 (4) | 0.7685 |
H6A | 0.518812 | 0.657768 | 0.227562 | 0.093* | 0.7685 |
C12A | 0.53598 (17) | 0.9891 (7) | 0.2137 (3) | 0.073 (3) | 0.7685 |
C304 | 0.33352 (16) | 0.9871 (9) | 0.2905 (4) | 0.117 (5) | |
H304 | 0.338348 | 1.028267 | 0.277299 | 0.140* | |
C383 | 0.7221 (3) | −0.2352 (10) | 0.4220 (4) | 0.122 (5) | |
H383 | 0.715275 | −0.269052 | 0.405121 | 0.146* | |
C376 | 0.66622 (18) | 0.0334 (9) | 0.4487 (4) | 0.111 (5) | |
H376 | 0.670768 | −0.006840 | 0.434740 | 0.133* | |
C305 | 0.31634 (18) | 0.9718 (10) | 0.2842 (4) | 0.124 (6) | |
H305 | 0.309584 | 1.000997 | 0.266068 | 0.149* | |
C377 | 0.64902 (19) | 0.0512 (10) | 0.4437 (4) | 0.115 (5) | |
H377 | 0.641854 | 0.022329 | 0.425993 | 0.138* | |
C373 | 0.65125 (19) | 0.1470 (9) | 0.4857 (4) | 0.113 (5) | |
H373 | 0.646074 | 0.187111 | 0.498842 | 0.136* | |
C311 | 0.40441 (18) | 0.7504 (9) | 0.4136 (3) | 0.104 (4) | |
H311 | 0.400176 | 0.723152 | 0.431262 | 0.125* | |
C384 | 0.7478 (2) | −0.2143 (9) | 0.4562 (3) | 0.118 (6) | |
H384 | 0.759326 | −0.232770 | 0.464009 | 0.142* | |
C11A | 0.53433 (18) | 1.0804 (7) | 0.2078 (4) | 0.096 (5) | 0.7685 |
H11A | 0.537007 | 1.104662 | 0.188219 | 0.115* | 0.7685 |
C408 | 0.7577 (3) | 0.2099 (7) | 0.8718 (3) | 0.143 (7) | |
H408 | 0.757385 | 0.180668 | 0.891977 | 0.172* | |
C310 | 0.39365 (17) | 0.8037 (10) | 0.3929 (3) | 0.112 (5) | |
H310 | 0.381924 | 0.811031 | 0.395304 | 0.134* | |
C9A | 0.52431 (18) | 1.1008 (7) | 0.2579 (3) | 0.091 (5) | 0.7685 |
H9A | 0.519754 | 1.138707 | 0.272635 | 0.109* | 0.7685 |
C10A | 0.52889 (18) | 1.1350 (8) | 0.2301 (4) | 0.101 (5) | 0.7685 |
H10A | 0.528247 | 1.197646 | 0.226326 | 0.122* | 0.7685 |
C382 | 0.7146 (2) | −0.1587 (9) | 0.4343 (4) | 0.123 (5) | |
H382 | 0.703077 | −0.141157 | 0.426050 | 0.148* | |
C301 | 0.31788 (19) | 0.8768 (11) | 0.3267 (4) | 0.132 (6) | |
H301 | 0.312546 | 0.838373 | 0.340113 | 0.159* | |
C374 | 0.66921 (18) | 0.1341 (10) | 0.4929 (4) | 0.114 (5) | |
H374 | 0.676090 | 0.165690 | 0.510324 | 0.137* | |
C302 | 0.33597 (17) | 0.8889 (11) | 0.3335 (4) | 0.122 (6) | |
H302 | 0.342644 | 0.857220 | 0.351172 | 0.146* | |
C14A | 0.5154 (2) | 1.0252 (11) | 0.3145 (4) | 0.104 (6) | 0.7685 |
H14A | 0.504453 | 1.050547 | 0.303280 | 0.157* | 0.7685 |
H14B | 0.523461 | 1.073625 | 0.322421 | 0.157* | 0.7685 |
H14C | 0.513329 | 0.988847 | 0.332948 | 0.157* | 0.7685 |
C13A | 0.50857 (15) | 0.8219 (7) | 0.2071 (4) | 0.090 (4) | 0.7685 |
H13A | 0.503670 | 0.877106 | 0.214823 | 0.108* | 0.7685 |
H13B | 0.512988 | 0.836812 | 0.186926 | 0.108* | 0.7685 |
C387 | 0.72831 (19) | 0.2036 (12) | 0.5493 (4) | 0.144 (7) | |
H387 | 0.716260 | 0.205953 | 0.549593 | 0.173* | |
C386 | 0.73956 (19) | 0.2531 (12) | 0.5711 (4) | 0.142 (7) | |
H386 | 0.735118 | 0.287773 | 0.586833 | 0.171* | |
I405 | 0.40125 (13) | 1.4802 (5) | 0.23444 (17) | 0.157 (4) | 0.421 (3) |
Zn43 | 0.42241 (14) | 1.3561 (5) | 0.25377 (15) | 0.088 (5) | 0.421 (3) |
I406 | 0.45170 (9) | 1.3852 (4) | 0.28747 (16) | 0.117 (2) | 0.421 (3) |
I403 | 0.4217 (2) | 0.5087 (5) | 0.4430 (2) | 0.129 (4) | 0.3744 |
Zn42 | 0.43755 (17) | 0.6543 (11) | 0.4411 (5) | 0.072 (4) | 0.3744 |
I404 | 0.46827 (16) | 0.6762 (12) | 0.4325 (3) | 0.115 (4) | 0.3744 |
I409 | 0.5915 (2) | 0.9954 (4) | 0.2658 (3) | 0.109 (3) | 0.33 (2) |
Zn45 | 0.60619 (19) | 0.8440 (9) | 0.2625 (3) | 0.092 (5) | 0.33 (2) |
I410 | 0.63804 (18) | 0.8274 (11) | 0.2597 (3) | 0.135 (3) | 0.33 (2) |
Zn41 | 0.28204 (12) | 0.8997 (8) | 0.2894 (3) | 0.094 (3) | 0.418 (3) |
I402 | 0.27259 (9) | 0.9303 (4) | 0.3434 (2) | 0.174 (3) | 0.418 (3) |
I401 | 0.27089 (8) | 0.9811 (3) | 0.23660 (17) | 0.129 (3) | 0.418 (3) |
I415 | 0.7597 (6) | 0.4816 (9) | 0.6055 (3) | 0.121 (6) | 0.21 (3) |
Zn48 | 0.7732 (2) | 0.3280 (12) | 0.6040 (3) | 0.086 (7) | 0.21 (3) |
I416 | 0.8036 (2) | 0.304 (2) | 0.5948 (4) | 0.130 (5) | 0.21 (3) |
I418 | 0.71720 (16) | 0.4579 (5) | 0.8803 (3) | 0.296 (7) | 0.351 (3) |
Zn49 | 0.74299 (16) | 0.3657 (6) | 0.9036 (2) | 0.155 (6) | 0.351 (3) |
I417 | 0.77074 (18) | 0.4240 (5) | 0.93737 (11) | 0.286 (7) | 0.351 (3) |
I411 | 0.56059 (18) | 0.9811 (5) | 0.5601 (3) | 0.145 (6) | 0.211 (3) |
Zn46 | 0.5856 (2) | 0.8710 (12) | 0.5763 (4) | 0.089 (7) | 0.211 (3) |
I412 | 0.6168 (2) | 0.9132 (10) | 0.5998 (3) | 0.099 (4) | 0.211 (3) |
I308 | 0.44093 (3) | 0.53294 (13) | 0.05309 (3) | 0.0768 (8) | 0.695 (12) |
Zn34 | 0.45228 (6) | 0.5958 (3) | 0.10955 (11) | 0.093 (2) | 0.695 (12) |
I307 | 0.44125 (3) | 0.53675 (11) | 0.15878 (4) | 0.0705 (7) | 0.695 (12) |
I503 | 0.40456 (18) | 0.5252 (10) | 0.4458 (3) | 0.080* | 0.057 |
I504 | 0.45833 (18) | 0.6029 (10) | 0.4391 (3) | 0.080* | 0.057 |
Zn52 | 0.4278 (3) | 0.6417 (18) | 0.4466 (11) | 0.080* | 0.057 |
I518 | 0.7089 (2) | 0.4250 (15) | 0.8567 (4) | 0.080* | 0.0459 (17) |
I519 | 0.7555 (2) | 0.4707 (13) | 0.9267 (5) | 0.080* | 0.0459 (17) |
Zn59 | 0.7349 (6) | 0.363 (5) | 0.8939 (14) | 0.080* | 0.0459 (17) |
I505 | 0.4080 (6) | 1.487 (4) | 0.2389 (14) | 0.080* | 0.031 (2) |
I506 | 0.4613 (5) | 1.393 (2) | 0.2885 (9) | 0.080* | 0.031 (2) |
Zn53 | 0.4288 (13) | 1.361 (7) | 0.258 (2) | 0.080* | 0.031 (2) |
I501 | 0.2760 (2) | 0.9550 (13) | 0.2145 (4) | 0.080* | 0.0514 (18) |
I17 | 0.2744 (2) | 0.9537 (12) | 0.3231 (5) | 0.080* | 0.0514 (18) |
Zn51 | 0.2845 (5) | 0.895 (3) | 0.2691 (11) | 0.080* | 0.0514 (18) |
I413 | 0.60325 (12) | 0.0354 (5) | 0.3952 (3) | 0.157 (4) | 0.240 (3) |
Zn47 | 0.61526 (16) | 0.1189 (8) | 0.4468 (4) | 0.164 (8) | 0.240 (3) |
I414 | 0.60545 (14) | 0.0816 (8) | 0.5003 (4) | 0.236 (6) | 0.240 (3) |
I511 | 0.5562 (5) | 0.960 (3) | 0.5518 (10) | 0.080* | 0.029 (2) |
I512 | 0.6103 (4) | 0.940 (3) | 0.5964 (9) | 0.080* | 0.029 (2) |
Zn56 | 0.5836 (5) | 0.864 (5) | 0.5635 (17) | 0.080* | 0.029 (2) |
I602 | 0.2684 (4) | 0.962 (2) | 0.3049 (9) | 0.080* | 0.0237 (11) |
I601 | 0.2805 (4) | 0.932 (2) | 0.1957 (8) | 0.080* | 0.0237 (11) |
Zn61 | 0.2843 (8) | 0.897 (4) | 0.2503 (19) | 0.080* | 0.0237 (11) |
C15A | 0.5471 (3) | 0.9616 (13) | 0.1641 (5) | 0.134 (8) | 0.7685 |
H15A | 0.549037 | 0.911272 | 0.150169 | 0.201* | 0.7685 |
H15B | 0.557898 | 0.995161 | 0.170359 | 0.201* | 0.7685 |
H15C | 0.538180 | 1.000902 | 0.152226 | 0.201* | 0.7685 |
C4B | 0.6762 (4) | 0.2228 (15) | 0.5879 (5) | 0.074 (6) | 0.2497 |
C3B | 0.6879 (4) | 0.154 (2) | 0.5913 (7) | 0.086 (8) | 0.2497 |
H3B | 0.699920 | 0.165178 | 0.597541 | 0.103* | 0.2497 |
C5B | 0.6587 (3) | 0.208 (2) | 0.5791 (6) | 0.083 (6) | 0.2497 |
O2B | 0.6729 (4) | 0.313 (2) | 0.6446 (6) | 0.098 (8) | 0.2497 |
C6B | 0.6526 (4) | 0.122 (2) | 0.5731 (6) | 0.090 (8) | 0.2497 |
H6B | 0.640524 | 0.110146 | 0.567164 | 0.109* | 0.2497 |
C2B | 0.6819 (5) | 0.068 (2) | 0.5854 (7) | 0.098 (9) | 0.2497 |
H2B | 0.689797 | 0.018729 | 0.587624 | 0.117* | 0.2497 |
C7B | 0.6836 (3) | 0.3128 (14) | 0.5961 (7) | 0.097 (7) | 0.2497 |
C12B | 0.6925 (4) | 0.352 (2) | 0.5736 (6) | 0.118 (9) | 0.2497 |
C11B | 0.6995 (4) | 0.437 (2) | 0.5792 (8) | 0.124 (11) | 0.2497 |
H11B | 0.705563 | 0.463117 | 0.563866 | 0.149* | 0.2497 |
C10B | 0.6976 (4) | 0.4830 (16) | 0.6073 (9) | 0.122 (11) | 0.2497 |
H10B | 0.702358 | 0.541171 | 0.611069 | 0.146* | 0.2497 |
C9B | 0.6887 (4) | 0.444 (2) | 0.6297 (7) | 0.113 (10) | 0.2497 |
H9B | 0.687415 | 0.475937 | 0.648891 | 0.135* | 0.2497 |
C8B | 0.6817 (3) | 0.359 (2) | 0.6242 (6) | 0.099 (8) | 0.2497 |
C1B | 0.6644 (5) | 0.054 (2) | 0.5761 (8) | 0.101 (9) | 0.2497 |
H1B | 0.660357 | −0.005765 | 0.571637 | 0.121* | 0.2497 |
C13B | 0.6483 (5) | 0.293 (3) | 0.5780 (10) | 0.108 (10) | 0.2497 |
H13C | 0.643904 | 0.299977 | 0.598763 | 0.129* | 0.2497 |
H13D | 0.655719 | 0.344592 | 0.575463 | 0.129* | 0.2497 |
O3B | 0.6928 (5) | 0.302 (2) | 0.5460 (8) | 0.144 (12) | 0.2497 |
O1B | 0.6342 (5) | 0.290 (3) | 0.5517 (10) | 0.143 (15) | 0.2497 |
H1BA | 0.630417 | 0.237177 | 0.549332 | 0.214* | 0.2497 |
C14B | 0.6726 (8) | 0.347 (4) | 0.6767 (9) | 0.121 (17) | 0.2497 |
H14D | 0.662888 | 0.387818 | 0.676001 | 0.181* | 0.2497 |
H14E | 0.683480 | 0.378029 | 0.684745 | 0.181* | 0.2497 |
H14F | 0.671347 | 0.296629 | 0.691310 | 0.181* | 0.2497 |
C15B | 0.7004 (12) | 0.340 (5) | 0.5202 (14) | 0.18 (2) | 0.2497 |
H15D | 0.712379 | 0.319468 | 0.522336 | 0.263* | 0.2497 |
H15E | 0.700104 | 0.405068 | 0.521487 | 0.263* | 0.2497 |
H15F | 0.693808 | 0.320233 | 0.499136 | 0.263* | 0.2497 |
C809 | 0.6492 (4) | 0.095 (2) | 0.3590 (7) | 0.080 (9) | 0.2329 |
H2C | 0.653989 | 0.047328 | 0.374538 | 0.096* | 0.2329 |
H2D | 0.658232 | 0.111937 | 0.346310 | 0.096* | 0.2329 |
C810 | 0.6442 (4) | 0.176 (2) | 0.3777 (6) | 0.074 (8) | 0.2329 |
H3C | 0.654641 | 0.199275 | 0.392349 | 0.089* | 0.2329 |
H3D | 0.635724 | 0.158091 | 0.391380 | 0.089* | 0.2329 |
C811 | 0.6364 (4) | 0.2503 (19) | 0.3540 (7) | 0.089 (9) | 0.2329 |
H7A | 0.645141 | 0.270607 | 0.341068 | 0.106* | 0.2329 |
H7B | 0.633179 | 0.301958 | 0.366412 | 0.106* | 0.2329 |
C812 | 0.6203 (4) | 0.214 (3) | 0.3309 (8) | 0.103 (10) | 0.2329 |
H8A | 0.611397 | 0.196882 | 0.343789 | 0.124* | 0.2329 |
H8B | 0.615428 | 0.261649 | 0.315424 | 0.124* | 0.2329 |
C807 | 0.6252 (6) | 0.133 (3) | 0.3120 (7) | 0.125 (13) | 0.2329 |
H9C | 0.633643 | 0.151175 | 0.298138 | 0.150* | 0.2329 |
H9D | 0.614796 | 0.109527 | 0.297572 | 0.150* | 0.2329 |
C808 | 0.6332 (5) | 0.059 (2) | 0.3357 (9) | 0.101 (11) | 0.2329 |
H10C | 0.624550 | 0.037534 | 0.348426 | 0.122* | 0.2329 |
H10D | 0.636640 | 0.007787 | 0.323115 | 0.122* | 0.2329 |
C829 | 0.4973 (3) | 0.262 (2) | 0.3969 (6) | 0.080* | 0.2847 |
H11C | 0.491961 | 0.233858 | 0.414223 | 0.096* | 0.2847 |
H11D | 0.492395 | 0.322284 | 0.392663 | 0.096* | 0.2847 |
C828 | 0.4933 (4) | 0.206 (2) | 0.3658 (6) | 0.080* | 0.2847 |
H15G | 0.497456 | 0.143871 | 0.370473 | 0.096* | 0.2847 |
H15H | 0.480581 | 0.203415 | 0.358261 | 0.096* | 0.2847 |
C827 | 0.5019 (3) | 0.246 (2) | 0.3393 (5) | 0.080* | 0.2847 |
H17A | 0.496648 | 0.304942 | 0.333008 | 0.096* | 0.2847 |
H17B | 0.499772 | 0.206883 | 0.319884 | 0.096* | 0.2847 |
C826 | 0.5214 (3) | 0.257 (2) | 0.3504 (6) | 0.080* | 0.2847 |
H19A | 0.526256 | 0.288068 | 0.333078 | 0.096* | 0.2847 |
H19B | 0.526845 | 0.197842 | 0.353880 | 0.096* | 0.2847 |
C825 | 0.5256 (3) | 0.311 (2) | 0.3819 (6) | 0.080* | 0.2847 |
H13E | 0.521297 | 0.373369 | 0.377946 | 0.096* | 0.2847 |
H13F | 0.538235 | 0.313539 | 0.389355 | 0.096* | 0.2847 |
C830 | 0.5169 (3) | 0.268 (2) | 0.4081 (5) | 0.080* | 0.2847 |
H22A | 0.519470 | 0.303697 | 0.428419 | 0.096* | 0.2847 |
H22B | 0.521757 | 0.207347 | 0.412983 | 0.096* | 0.2847 |
C813 | 0.6638 (6) | 0.704 (4) | 0.4081 (16) | 0.125 (16) | 0.1726 |
H4A | 0.670556 | 0.731963 | 0.427889 | 0.150* | 0.1726 |
H4B | 0.667265 | 0.640986 | 0.407404 | 0.150* | 0.1726 |
C818 | 0.6443 (6) | 0.710 (3) | 0.4095 (16) | 0.118 (15) | 0.1726 |
H5A | 0.641923 | 0.678065 | 0.429028 | 0.141* | 0.1726 |
H5B | 0.637495 | 0.681305 | 0.389950 | 0.141* | 0.1726 |
C817 | 0.6390 (6) | 0.809 (4) | 0.4110 (14) | 0.110 (15) | 0.1726 |
H6C | 0.645846 | 0.837913 | 0.430428 | 0.132* | 0.1726 |
H6D | 0.626594 | 0.813245 | 0.412538 | 0.132* | 0.1726 |
C816 | 0.6423 (6) | 0.856 (4) | 0.3797 (15) | 0.114 (15) | 0.1726 |
H12A | 0.638560 | 0.919027 | 0.379743 | 0.136* | 0.1726 |
H12B | 0.635594 | 0.826192 | 0.360304 | 0.136* | 0.1726 |
C815 | 0.6618 (6) | 0.851 (4) | 0.3784 (17) | 0.126 (15) | 0.1726 |
H14G | 0.664102 | 0.882639 | 0.358645 | 0.151* | 0.1726 |
H14H | 0.668517 | 0.881552 | 0.397736 | 0.151* | 0.1726 |
C814 | 0.6674 (7) | 0.753 (4) | 0.3776 (15) | 0.126 (16) | 0.1726 |
H16A | 0.661057 | 0.723792 | 0.357802 | 0.151* | 0.1726 |
H16B | 0.679955 | 0.750017 | 0.376920 | 0.151* | 0.1726 |
C819 | 0.6336 (8) | 0.483 (4) | 0.6238 (12) | 0.125 (15) | 0.1882 |
H18A | 0.646373 | 0.478038 | 0.627345 | 0.150* | 0.1882 |
H18B | 0.629006 | 0.461229 | 0.601531 | 0.150* | 0.1882 |
C824 | 0.6286 (8) | 0.581 (3) | 0.6264 (10) | 0.121 (15) | 0.1882 |
H1CA | 0.616126 | 0.587950 | 0.617678 | 0.146* | 0.1882 |
H1CB | 0.635059 | 0.617411 | 0.612740 | 0.146* | 0.1882 |
C823 | 0.6324 (8) | 0.617 (3) | 0.6614 (12) | 0.126 (15) | 0.1882 |
H1DA | 0.627496 | 0.677418 | 0.661917 | 0.151* | 0.1882 |
H1DB | 0.645075 | 0.620960 | 0.668735 | 0.151* | 0.1882 |
C822 | 0.6247 (8) | 0.556 (4) | 0.6852 (11) | 0.125 (15) | 0.1882 |
H1EA | 0.628178 | 0.579321 | 0.707673 | 0.150* | 0.1882 |
H1EB | 0.611955 | 0.557745 | 0.679593 | 0.150* | 0.1882 |
C821 | 0.6311 (7) | 0.460 (3) | 0.6836 (11) | 0.122 (14) | 0.1882 |
H1FA | 0.625502 | 0.421580 | 0.698209 | 0.147* | 0.1882 |
H1FB | 0.643733 | 0.457252 | 0.691268 | 0.147* | 0.1882 |
C820 | 0.6267 (8) | 0.423 (3) | 0.6485 (14) | 0.129 (15) | 0.1882 |
H1GA | 0.631766 | 0.362713 | 0.647931 | 0.155* | 0.1882 |
H1GB | 0.614026 | 0.417755 | 0.642153 | 0.155* | 0.1882 |
C804 | 0.3025 (6) | 0.983 (3) | 0.1796 (9) | 0.154 (17) | 0.237 |
H1HA | 0.294283 | 1.003360 | 0.193458 | 0.185* | 0.237 |
H1HB | 0.305624 | 1.035258 | 0.167139 | 0.185* | 0.237 |
C803 | 0.3188 (4) | 0.946 (3) | 0.2009 (9) | 0.149 (17) | 0.237 |
H1IA | 0.324063 | 0.991995 | 0.216579 | 0.178* | 0.237 |
H1IB | 0.327307 | 0.928982 | 0.187147 | 0.178* | 0.237 |
C802 | 0.3142 (5) | 0.863 (3) | 0.2197 (8) | 0.150 (17) | 0.237 |
H1JA | 0.324648 | 0.841465 | 0.234441 | 0.180* | 0.237 |
H1JB | 0.305470 | 0.879712 | 0.233132 | 0.180* | 0.237 |
C801 | 0.3070 (5) | 0.789 (3) | 0.1957 (11) | 0.160 (17) | 0.237 |
H1KA | 0.315940 | 0.770425 | 0.183141 | 0.192* | 0.237 |
H1KB | 0.303809 | 0.736868 | 0.207852 | 0.192* | 0.237 |
C806 | 0.2910 (5) | 0.823 (3) | 0.1723 (10) | 0.166 (17) | 0.237 |
H1LA | 0.287491 | 0.777356 | 0.155209 | 0.199* | 0.237 |
H1LB | 0.281408 | 0.830619 | 0.184468 | 0.199* | 0.237 |
C805 | 0.2942 (6) | 0.911 (4) | 0.1561 (8) | 0.172 (18) | 0.237 |
H1MA | 0.282941 | 0.933891 | 0.144260 | 0.206* | 0.237 |
H1MB | 0.301649 | 0.899877 | 0.139746 | 0.206* | 0.237 |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
I309 | 0.1126 (19) | 0.0359 (6) | 0.0439 (10) | −0.0045 (6) | 0.0188 (9) | 0.0077 (6) |
I313 | 0.0851 (7) | 0.0363 (5) | 0.0826 (6) | −0.0002 (4) | 0.0113 (5) | −0.0075 (4) |
I306 | 0.111 (2) | 0.0624 (13) | 0.0833 (18) | −0.0226 (15) | 0.0433 (14) | −0.0364 (12) |
I407 | 0.133 (5) | 0.071 (3) | 0.378 (17) | −0.006 (3) | 0.062 (5) | 0.077 (6) |
I408 | 0.179 (7) | 0.085 (4) | 0.338 (15) | 0.041 (4) | −0.101 (7) | −0.127 (6) |
I312 | 0.1178 (11) | 0.0686 (18) | 0.0786 (13) | −0.0244 (12) | 0.0382 (9) | −0.0247 (11) |
I305 | 0.1373 (19) | 0.0306 (11) | 0.0865 (14) | 0.0235 (9) | 0.0511 (11) | 0.0186 (8) |
I314 | 0.1349 (10) | 0.0386 (5) | 0.0757 (6) | 0.0018 (5) | 0.0340 (5) | 0.0117 (4) |
I310 | 0.0859 (13) | 0.0972 (13) | 0.0690 (12) | −0.0098 (10) | 0.0150 (8) | 0.0185 (8) |
I311 | 0.1515 (13) | 0.0321 (8) | 0.0867 (8) | 0.0003 (8) | 0.0410 (8) | 0.0043 (6) |
I303 | 0.231 (3) | 0.0418 (14) | 0.0398 (11) | −0.0317 (18) | 0.029 (2) | −0.0077 (8) |
I315 | 0.157 (3) | 0.0568 (9) | 0.1096 (19) | 0.0067 (8) | 0.0405 (12) | 0.0167 (8) |
I316 | 0.0913 (17) | 0.130 (3) | 0.0910 (13) | −0.0270 (10) | 0.0155 (12) | 0.0227 (13) |
I304 | 0.107 (2) | 0.136 (5) | 0.0576 (15) | 0.045 (2) | 0.0051 (14) | −0.037 (2) |
I301 | 0.0697 (10) | 0.0421 (11) | 0.1000 (13) | 0.0012 (7) | 0.0132 (9) | 0.0098 (8) |
I302 | 0.0966 (14) | 0.0556 (10) | 0.0920 (10) | −0.0030 (9) | 0.0436 (10) | −0.0129 (7) |
I317 | 0.1671 (17) | 0.0953 (15) | 0.0912 (13) | −0.0529 (11) | 0.0562 (10) | −0.0322 (10) |
Zn33 | 0.094 (3) | 0.029 (3) | 0.065 (4) | −0.002 (2) | 0.037 (2) | 0.002 (2) |
Zn35 | 0.087 (2) | 0.0368 (16) | 0.0372 (17) | −0.0094 (13) | 0.0108 (12) | −0.0005 (12) |
Zn44 | 0.080 (5) | 0.018 (4) | 0.025 (2) | 0.007 (3) | 0.014 (3) | −0.008 (2) |
Zn32 | 0.122 (4) | 0.037 (2) | 0.022 (2) | 0.019 (2) | 0.015 (3) | −0.0023 (13) |
Zn36 | 0.1195 (17) | 0.0295 (12) | 0.0490 (15) | −0.0174 (17) | 0.0387 (13) | −0.0055 (9) |
Zn38 | 0.097 (3) | 0.057 (2) | 0.061 (2) | −0.0179 (15) | 0.0123 (17) | −0.0010 (15) |
I318 | 0.253 (3) | 0.0585 (9) | 0.1202 (14) | 0.0394 (14) | 0.1012 (16) | 0.0251 (9) |
Zn37 | 0.0924 (17) | 0.0309 (11) | 0.0661 (10) | 0.0033 (10) | 0.0166 (9) | 0.0012 (7) |
Zn31 | 0.070 (2) | 0.039 (2) | 0.0728 (19) | −0.0073 (16) | 0.0199 (15) | −0.0033 (14) |
Zn39 | 0.157 (3) | 0.0473 (16) | 0.0718 (17) | −0.0144 (18) | 0.0543 (19) | −0.0077 (12) |
N308 | 0.084 (4) | 0.028 (3) | 0.034 (3) | −0.005 (3) | 0.015 (3) | −0.002 (2) |
N316 | 0.098 (5) | 0.038 (3) | 0.034 (3) | −0.004 (3) | 0.018 (3) | 0.000 (3) |
N310 | 0.095 (5) | 0.024 (3) | 0.041 (3) | −0.004 (3) | 0.021 (3) | −0.005 (2) |
N309 | 0.097 (5) | 0.022 (3) | 0.037 (3) | −0.003 (3) | 0.018 (3) | −0.003 (2) |
N304 | 0.095 (5) | 0.034 (3) | 0.036 (3) | 0.000 (3) | 0.021 (3) | 0.006 (2) |
N315 | 0.094 (6) | 0.044 (4) | 0.042 (3) | 0.007 (4) | 0.014 (3) | 0.003 (3) |
N320 | 0.097 (5) | 0.036 (3) | 0.044 (3) | −0.010 (3) | 0.019 (3) | −0.007 (3) |
N312 | 0.098 (5) | 0.029 (3) | 0.054 (4) | 0.003 (3) | 0.009 (3) | −0.002 (3) |
N306 | 0.108 (6) | 0.036 (3) | 0.043 (3) | 0.008 (4) | 0.033 (4) | 0.004 (3) |
N314 | 0.095 (6) | 0.038 (3) | 0.034 (3) | 0.003 (3) | 0.013 (3) | 0.000 (3) |
N311 | 0.128 (7) | 0.032 (3) | 0.037 (3) | −0.014 (4) | 0.012 (3) | −0.004 (3) |
N318 | 0.101 (6) | 0.047 (4) | 0.036 (3) | −0.001 (4) | 0.014 (3) | −0.003 (3) |
N307 | 0.115 (6) | 0.030 (3) | 0.045 (3) | −0.004 (3) | 0.037 (4) | 0.000 (3) |
N313 | 0.095 (5) | 0.038 (4) | 0.063 (4) | −0.003 (4) | 0.010 (4) | 0.000 (3) |
N321 | 0.116 (6) | 0.031 (3) | 0.040 (3) | −0.010 (3) | 0.024 (3) | −0.008 (3) |
N324 | 0.098 (6) | 0.037 (4) | 0.066 (4) | −0.001 (4) | 0.019 (4) | 0.006 (3) |
N332 | 0.094 (5) | 0.035 (3) | 0.056 (4) | −0.006 (3) | 0.024 (3) | −0.004 (3) |
N305 | 0.110 (6) | 0.038 (3) | 0.042 (3) | 0.002 (4) | 0.016 (3) | 0.004 (3) |
N322 | 0.108 (6) | 0.037 (3) | 0.049 (4) | −0.007 (4) | 0.019 (4) | −0.003 (3) |
N319 | 0.106 (6) | 0.038 (3) | 0.047 (3) | −0.017 (4) | 0.020 (3) | −0.006 (3) |
N333 | 0.091 (5) | 0.039 (4) | 0.068 (4) | −0.003 (3) | 0.026 (4) | −0.010 (3) |
N302 | 0.086 (5) | 0.048 (4) | 0.043 (3) | −0.002 (3) | 0.010 (3) | 0.002 (3) |
N323 | 0.138 (7) | 0.035 (4) | 0.047 (4) | −0.016 (4) | 0.026 (4) | −0.005 (3) |
N317 | 0.113 (7) | 0.045 (4) | 0.060 (4) | 0.008 (4) | 0.037 (4) | −0.003 (3) |
N334 | 0.091 (5) | 0.037 (3) | 0.054 (4) | −0.002 (3) | 0.022 (3) | −0.001 (3) |
N303 | 0.092 (6) | 0.048 (4) | 0.059 (4) | −0.009 (4) | 0.007 (4) | 0.013 (3) |
N327 | 0.108 (7) | 0.056 (5) | 0.063 (5) | −0.004 (4) | 0.026 (4) | −0.008 (4) |
N328 | 0.112 (6) | 0.058 (4) | 0.048 (4) | 0.000 (4) | 0.022 (4) | −0.016 (3) |
C352 | 0.093 (6) | 0.034 (4) | 0.037 (3) | 0.001 (4) | 0.017 (4) | 0.003 (3) |
N335 | 0.079 (5) | 0.040 (4) | 0.100 (6) | 0.004 (3) | 0.011 (4) | 0.001 (4) |
N326 | 0.097 (6) | 0.058 (5) | 0.075 (5) | 0.001 (4) | 0.018 (4) | −0.014 (4) |
C326 | 0.086 (6) | 0.026 (3) | 0.036 (3) | −0.001 (3) | 0.012 (3) | −0.001 (3) |
N331 | 0.108 (6) | 0.048 (4) | 0.060 (4) | −0.011 (4) | 0.022 (4) | −0.009 (3) |
O2A | 0.106 (7) | 0.066 (5) | 0.066 (5) | 0.022 (5) | 0.000 (4) | −0.028 (4) |
C324 | 0.085 (5) | 0.027 (3) | 0.033 (3) | −0.004 (3) | 0.012 (3) | −0.002 (3) |
C343 | 0.104 (7) | 0.037 (4) | 0.037 (4) | 0.000 (4) | 0.019 (4) | −0.001 (3) |
C321 | 0.087 (6) | 0.027 (3) | 0.043 (4) | −0.006 (3) | 0.019 (4) | −0.003 (3) |
O3A | 0.081 (5) | 0.059 (5) | 0.088 (6) | 0.002 (4) | 0.027 (4) | 0.023 (4) |
N330 | 0.097 (6) | 0.069 (5) | 0.059 (4) | −0.009 (4) | 0.022 (4) | −0.009 (4) |
C334 | 0.085 (6) | 0.028 (3) | 0.043 (4) | 0.001 (3) | 0.013 (3) | −0.003 (3) |
N325 | 0.097 (6) | 0.055 (5) | 0.079 (5) | −0.003 (4) | 0.013 (4) | −0.012 (4) |
C345 | 0.100 (7) | 0.039 (4) | 0.041 (4) | 0.001 (4) | 0.024 (4) | 0.000 (3) |
C327 | 0.111 (7) | 0.030 (4) | 0.038 (4) | −0.004 (4) | 0.024 (4) | −0.002 (3) |
C362 | 0.095 (6) | 0.030 (4) | 0.046 (4) | −0.010 (4) | 0.016 (4) | −0.004 (3) |
C316 | 0.083 (6) | 0.041 (4) | 0.036 (3) | 0.008 (4) | 0.016 (3) | 0.005 (3) |
C317 | 0.095 (7) | 0.044 (4) | 0.042 (4) | 0.005 (4) | 0.017 (4) | 0.004 (3) |
C357 | 0.105 (7) | 0.038 (4) | 0.034 (3) | −0.011 (4) | 0.016 (4) | −0.004 (3) |
C339 | 0.093 (7) | 0.042 (4) | 0.045 (4) | 0.000 (4) | 0.020 (4) | −0.002 (3) |
N336 | 0.185 (10) | 0.035 (4) | 0.076 (5) | −0.014 (5) | 0.073 (6) | −0.005 (4) |
C344 | 0.097 (7) | 0.037 (4) | 0.029 (3) | 0.003 (4) | 0.017 (3) | 0.003 (3) |
C325 | 0.101 (6) | 0.029 (3) | 0.035 (3) | −0.005 (4) | 0.019 (4) | 0.003 (3) |
C308 | 0.077 (6) | 0.038 (4) | 0.042 (4) | 0.008 (4) | 0.017 (3) | 0.002 (3) |
C307 | 0.080 (6) | 0.037 (4) | 0.051 (4) | −0.008 (4) | 0.012 (4) | 0.005 (3) |
N301 | 0.081 (6) | 0.048 (4) | 0.124 (8) | −0.013 (4) | 0.002 (5) | 0.005 (5) |
C370 | 0.095 (6) | 0.034 (4) | 0.053 (4) | −0.003 (4) | 0.018 (4) | −0.002 (3) |
C329 | 0.113 (7) | 0.034 (4) | 0.043 (4) | −0.002 (4) | 0.013 (4) | 0.001 (3) |
C406 | 0.095 (7) | 0.037 (4) | 0.062 (5) | −0.005 (4) | 0.020 (4) | −0.003 (4) |
C333 | 0.097 (6) | 0.034 (4) | 0.047 (4) | 0.001 (4) | 0.020 (4) | 0.000 (3) |
C320 | 0.136 (8) | 0.033 (4) | 0.040 (4) | 0.009 (4) | 0.036 (4) | 0.005 (3) |
C361 | 0.101 (7) | 0.033 (4) | 0.049 (4) | −0.012 (4) | 0.020 (4) | −0.009 (3) |
C342 | 0.101 (7) | 0.039 (4) | 0.035 (4) | 0.002 (4) | 0.021 (4) | 0.001 (3) |
C351 | 0.099 (7) | 0.048 (5) | 0.048 (4) | 0.000 (4) | 0.033 (4) | −0.007 (4) |
C318 | 0.091 (6) | 0.038 (4) | 0.052 (4) | −0.002 (4) | 0.021 (4) | −0.007 (3) |
C332 | 0.099 (7) | 0.032 (4) | 0.051 (4) | 0.001 (4) | 0.016 (4) | 0.005 (3) |
O1A | 0.098 (6) | 0.064 (5) | 0.081 (6) | −0.016 (5) | 0.029 (5) | −0.034 (5) |
C360 | 0.096 (6) | 0.036 (4) | 0.043 (4) | −0.013 (4) | 0.020 (4) | −0.008 (3) |
C363 | 0.123 (8) | 0.034 (4) | 0.044 (4) | −0.015 (4) | 0.025 (4) | −0.009 (3) |
C350 | 0.101 (7) | 0.051 (5) | 0.046 (4) | −0.006 (5) | 0.030 (4) | −0.010 (4) |
C322 | 0.118 (7) | 0.026 (4) | 0.043 (4) | 0.005 (4) | 0.021 (4) | 0.002 (3) |
C393 | 0.094 (7) | 0.041 (4) | 0.065 (5) | −0.011 (4) | 0.027 (5) | −0.011 (4) |
C397 | 0.082 (6) | 0.033 (4) | 0.067 (5) | −0.006 (4) | 0.015 (4) | −0.007 (4) |
C306 | 0.087 (6) | 0.049 (5) | 0.051 (4) | −0.012 (4) | 0.011 (4) | 0.002 (4) |
C399 | 0.084 (6) | 0.038 (4) | 0.070 (5) | 0.003 (4) | 0.014 (4) | −0.003 (4) |
C398 | 0.092 (6) | 0.038 (4) | 0.052 (4) | −0.009 (4) | 0.020 (4) | −0.006 (3) |
C309 | 0.090 (6) | 0.042 (4) | 0.045 (4) | −0.002 (4) | 0.012 (4) | 0.009 (3) |
C328 | 0.116 (7) | 0.033 (4) | 0.039 (4) | −0.002 (4) | 0.021 (4) | −0.002 (3) |
C355 | 0.122 (8) | 0.042 (4) | 0.045 (4) | −0.004 (5) | 0.018 (4) | −0.007 (3) |
C359 | 0.144 (9) | 0.034 (4) | 0.040 (4) | −0.016 (5) | 0.028 (5) | −0.013 (3) |
C380 | 0.103 (8) | 0.057 (5) | 0.063 (5) | 0.004 (5) | 0.022 (5) | −0.016 (4) |
C319 | 0.139 (9) | 0.034 (4) | 0.051 (4) | 0.008 (5) | 0.042 (5) | 0.001 (3) |
C396 | 0.081 (6) | 0.041 (4) | 0.061 (5) | −0.004 (4) | 0.020 (4) | −0.003 (4) |
C336 | 0.117 (8) | 0.035 (4) | 0.056 (5) | −0.002 (5) | 0.000 (5) | −0.011 (4) |
C364 | 0.121 (8) | 0.042 (4) | 0.047 (4) | −0.012 (5) | 0.030 (4) | 0.000 (3) |
C379 | 0.124 (9) | 0.047 (5) | 0.060 (5) | 0.000 (5) | 0.036 (5) | 0.000 (4) |
C405 | 0.116 (8) | 0.043 (5) | 0.059 (5) | 0.000 (5) | 0.032 (5) | −0.001 (4) |
C323 | 0.130 (8) | 0.040 (4) | 0.037 (4) | 0.008 (5) | 0.025 (4) | 0.005 (3) |
C348 | 0.124 (8) | 0.048 (5) | 0.045 (4) | 0.014 (5) | 0.027 (5) | −0.003 (4) |
C356 | 0.127 (8) | 0.042 (4) | 0.042 (4) | −0.001 (5) | 0.021 (4) | −0.012 (3) |
C335 | 0.133 (9) | 0.045 (5) | 0.038 (4) | 0.016 (5) | 0.009 (4) | −0.003 (3) |
C371 | 0.122 (8) | 0.044 (5) | 0.055 (5) | −0.006 (5) | 0.015 (5) | 0.000 (4) |
C312 | 0.113 (8) | 0.060 (6) | 0.059 (5) | 0.017 (5) | 0.035 (5) | 0.016 (4) |
C349 | 0.108 (8) | 0.044 (4) | 0.048 (4) | 0.007 (5) | 0.018 (4) | −0.005 (4) |
C388 | 0.099 (8) | 0.065 (6) | 0.064 (5) | −0.002 (5) | 0.019 (5) | −0.022 (5) |
C353 | 0.115 (9) | 0.051 (5) | 0.051 (5) | 0.018 (5) | 0.000 (5) | −0.010 (4) |
C381 | 0.138 (10) | 0.060 (6) | 0.064 (6) | 0.001 (6) | 0.042 (6) | −0.010 (5) |
N329 | 0.216 (15) | 0.059 (6) | 0.100 (8) | −0.005 (8) | 0.102 (9) | −0.010 (6) |
C378 | 0.107 (8) | 0.054 (5) | 0.061 (5) | −0.002 (5) | 0.016 (5) | −0.018 (4) |
C358 | 0.143 (9) | 0.037 (4) | 0.049 (5) | −0.017 (5) | 0.028 (5) | −0.006 (3) |
C392 | 0.160 (11) | 0.038 (5) | 0.072 (6) | 0.008 (6) | 0.050 (6) | −0.004 (4) |
C354 | 0.088 (7) | 0.054 (5) | 0.069 (6) | 0.009 (5) | 0.001 (5) | −0.012 (4) |
C372 | 0.136 (10) | 0.052 (5) | 0.061 (5) | 0.001 (6) | 0.019 (6) | 0.005 (4) |
C375 | 0.104 (8) | 0.061 (6) | 0.075 (6) | −0.002 (5) | 0.011 (5) | −0.020 (5) |
C313 | 0.104 (8) | 0.064 (6) | 0.050 (5) | 0.008 (5) | 0.032 (5) | 0.022 (4) |
C315 | 0.081 (6) | 0.061 (5) | 0.067 (5) | 0.006 (5) | 0.016 (4) | 0.027 (4) |
C303 | 0.099 (8) | 0.052 (5) | 0.062 (5) | −0.003 (5) | −0.001 (5) | 0.007 (4) |
C314 | 0.096 (8) | 0.059 (5) | 0.062 (5) | 0.010 (5) | 0.027 (5) | 0.023 (4) |
C365 | 0.131 (8) | 0.031 (4) | 0.052 (5) | −0.003 (4) | 0.028 (5) | −0.005 (3) |
C395 | 0.122 (9) | 0.046 (5) | 0.069 (6) | 0.001 (5) | 0.028 (5) | −0.003 (4) |
C368 | 0.114 (8) | 0.037 (4) | 0.071 (6) | −0.006 (5) | 0.025 (5) | −0.012 (4) |
C404 | 0.112 (8) | 0.038 (4) | 0.075 (6) | −0.002 (5) | 0.035 (5) | 0.005 (4) |
C331 | 0.194 (12) | 0.029 (4) | 0.043 (4) | 0.013 (5) | 0.044 (6) | 0.003 (3) |
C394 | 0.125 (9) | 0.043 (5) | 0.062 (5) | 0.004 (5) | 0.026 (5) | −0.004 (4) |
C340 | 0.098 (8) | 0.079 (7) | 0.063 (6) | 0.010 (6) | 0.004 (5) | −0.027 (5) |
C369 | 0.125 (8) | 0.037 (4) | 0.054 (5) | −0.002 (5) | 0.018 (5) | −0.003 (4) |
C337 | 0.101 (8) | 0.073 (7) | 0.066 (6) | −0.001 (6) | 0.016 (5) | −0.023 (5) |
C7A | 0.067 (7) | 0.033 (5) | 0.078 (7) | 0.004 (5) | 0.002 (5) | −0.012 (5) |
C330 | 0.201 (13) | 0.040 (5) | 0.043 (4) | −0.005 (6) | 0.046 (6) | −0.003 (4) |
C346 | 0.101 (8) | 0.060 (6) | 0.119 (9) | −0.008 (6) | 0.022 (7) | −0.037 (6) |
C401 | 0.108 (8) | 0.049 (5) | 0.094 (8) | 0.002 (5) | 0.018 (6) | −0.018 (5) |
C338 | 0.097 (8) | 0.079 (7) | 0.062 (5) | −0.004 (6) | 0.018 (5) | −0.025 (5) |
C385 | 0.169 (13) | 0.068 (7) | 0.061 (6) | 0.029 (7) | 0.048 (7) | −0.002 (5) |
C366 | 0.265 (18) | 0.040 (5) | 0.047 (5) | −0.013 (7) | 0.058 (7) | −0.003 (4) |
C341 | 0.107 (9) | 0.077 (7) | 0.071 (6) | −0.001 (6) | 0.026 (6) | −0.033 (5) |
C403 | 0.144 (11) | 0.046 (5) | 0.086 (7) | 0.009 (6) | 0.037 (7) | −0.002 (5) |
C390 | 0.083 (7) | 0.079 (7) | 0.101 (8) | −0.004 (6) | 0.032 (6) | −0.025 (6) |
C389 | 0.098 (8) | 0.081 (7) | 0.086 (7) | 0.005 (6) | 0.031 (6) | −0.025 (6) |
C400 | 0.124 (9) | 0.050 (5) | 0.075 (6) | 0.008 (6) | 0.015 (6) | −0.006 (5) |
C402 | 0.141 (10) | 0.044 (5) | 0.090 (7) | 0.000 (6) | 0.034 (7) | 0.002 (5) |
C367 | 0.258 (17) | 0.028 (4) | 0.053 (5) | −0.003 (7) | 0.060 (7) | −0.001 (4) |
C407 | 0.227 (16) | 0.036 (5) | 0.071 (6) | 0.017 (7) | 0.058 (8) | 0.006 (4) |
C391 | 0.162 (11) | 0.055 (6) | 0.070 (6) | 0.003 (6) | 0.052 (7) | −0.007 (5) |
C8A | 0.072 (7) | 0.047 (6) | 0.093 (9) | 0.006 (5) | −0.014 (6) | −0.021 (6) |
C347 | 0.138 (12) | 0.060 (7) | 0.110 (9) | −0.008 (7) | 0.037 (8) | −0.043 (6) |
C1A | 0.121 (10) | 0.035 (5) | 0.073 (7) | 0.010 (6) | 0.048 (7) | 0.011 (5) |
C2A | 0.097 (9) | 0.054 (7) | 0.072 (7) | 0.015 (6) | 0.045 (6) | 0.012 (6) |
C3A | 0.080 (7) | 0.046 (5) | 0.054 (5) | 0.002 (5) | 0.037 (5) | −0.001 (4) |
C4A | 0.068 (6) | 0.036 (5) | 0.065 (6) | −0.002 (4) | 0.022 (5) | −0.002 (4) |
C5A | 0.096 (8) | 0.036 (5) | 0.076 (7) | −0.009 (5) | 0.035 (6) | −0.009 (5) |
C6A | 0.124 (10) | 0.039 (6) | 0.081 (8) | −0.015 (6) | 0.052 (7) | −0.009 (6) |
C12A | 0.077 (8) | 0.041 (6) | 0.095 (9) | −0.005 (5) | 0.005 (6) | 0.012 (6) |
C304 | 0.083 (8) | 0.089 (9) | 0.167 (13) | −0.020 (7) | −0.008 (8) | 0.072 (9) |
C383 | 0.165 (15) | 0.089 (10) | 0.127 (12) | −0.021 (10) | 0.070 (11) | −0.054 (9) |
C376 | 0.102 (10) | 0.105 (10) | 0.124 (11) | 0.001 (8) | 0.012 (8) | −0.066 (9) |
C305 | 0.090 (9) | 0.101 (10) | 0.165 (14) | −0.015 (7) | −0.021 (9) | 0.066 (10) |
C377 | 0.105 (10) | 0.115 (11) | 0.115 (10) | −0.003 (8) | −0.005 (8) | −0.054 (9) |
C373 | 0.109 (10) | 0.090 (9) | 0.137 (12) | 0.015 (8) | 0.009 (8) | −0.041 (9) |
C311 | 0.116 (10) | 0.104 (10) | 0.098 (8) | 0.007 (8) | 0.029 (7) | 0.063 (8) |
C384 | 0.209 (16) | 0.069 (8) | 0.098 (9) | 0.055 (9) | 0.087 (10) | 0.029 (7) |
C11A | 0.080 (9) | 0.050 (7) | 0.146 (13) | −0.010 (6) | −0.013 (9) | 0.034 (8) |
C408 | 0.33 (2) | 0.043 (6) | 0.083 (8) | 0.007 (9) | 0.099 (11) | 0.003 (5) |
C310 | 0.101 (9) | 0.124 (11) | 0.114 (10) | 0.003 (8) | 0.030 (7) | 0.077 (9) |
C9A | 0.097 (10) | 0.041 (6) | 0.118 (11) | 0.016 (6) | −0.025 (8) | −0.035 (7) |
C10A | 0.086 (10) | 0.035 (6) | 0.164 (15) | −0.001 (6) | −0.030 (10) | −0.002 (8) |
C382 | 0.175 (14) | 0.076 (8) | 0.137 (12) | −0.027 (9) | 0.075 (11) | −0.057 (8) |
C301 | 0.097 (10) | 0.125 (12) | 0.162 (15) | −0.019 (9) | −0.011 (9) | 0.073 (11) |
C374 | 0.101 (10) | 0.110 (10) | 0.125 (11) | −0.001 (8) | 0.005 (8) | −0.061 (9) |
C302 | 0.088 (9) | 0.137 (13) | 0.133 (11) | −0.035 (8) | −0.003 (8) | 0.067 (10) |
C14A | 0.093 (10) | 0.107 (12) | 0.111 (12) | 0.020 (9) | 0.013 (8) | −0.068 (10) |
C13A | 0.105 (10) | 0.050 (7) | 0.107 (10) | −0.023 (7) | 0.002 (8) | 0.006 (7) |
C387 | 0.099 (10) | 0.166 (15) | 0.174 (15) | −0.021 (9) | 0.038 (9) | −0.122 (13) |
C386 | 0.101 (10) | 0.172 (16) | 0.160 (14) | −0.028 (10) | 0.036 (9) | −0.122 (13) |
I405 | 0.381 (10) | 0.0372 (17) | 0.082 (3) | 0.048 (3) | 0.115 (4) | 0.0212 (15) |
Zn43 | 0.215 (12) | 0.031 (5) | 0.035 (3) | −0.018 (4) | 0.067 (5) | −0.014 (3) |
I406 | 0.190 (5) | 0.103 (3) | 0.085 (2) | −0.087 (3) | 0.096 (3) | −0.066 (2) |
I403 | 0.311 (11) | 0.0305 (18) | 0.053 (2) | 0.004 (3) | 0.051 (3) | −0.0004 (13) |
Zn42 | 0.141 (7) | 0.041 (3) | 0.036 (6) | 0.021 (3) | 0.020 (4) | 0.000 (3) |
I404 | 0.141 (5) | 0.128 (6) | 0.077 (3) | 0.032 (3) | 0.020 (2) | −0.032 (3) |
I409 | 0.225 (7) | 0.0404 (14) | 0.054 (2) | −0.004 (3) | 0.005 (4) | 0.0097 (13) |
Zn45 | 0.174 (11) | 0.048 (5) | 0.056 (5) | −0.014 (5) | 0.026 (6) | −0.002 (3) |
I410 | 0.134 (5) | 0.137 (6) | 0.129 (5) | −0.052 (4) | 0.007 (4) | 0.005 (4) |
Zn41 | 0.091 (4) | 0.031 (3) | 0.154 (9) | 0.003 (2) | 0.002 (5) | −0.004 (6) |
I402 | 0.172 (4) | 0.091 (3) | 0.298 (8) | −0.032 (2) | 0.148 (4) | −0.087 (4) |
I401 | 0.098 (3) | 0.050 (2) | 0.219 (7) | −0.0064 (17) | −0.026 (4) | 0.048 (3) |
I415 | 0.252 (18) | 0.052 (3) | 0.075 (5) | 0.007 (6) | 0.072 (7) | 0.008 (3) |
Zn48 | 0.164 (17) | 0.055 (8) | 0.047 (8) | −0.007 (7) | 0.045 (8) | 0.004 (5) |
I416 | 0.182 (13) | 0.109 (9) | 0.116 (7) | −0.035 (5) | 0.073 (8) | −0.005 (5) |
I418 | 0.444 (15) | 0.114 (5) | 0.435 (14) | 0.146 (7) | 0.367 (13) | 0.175 (7) |
Zn49 | 0.33 (2) | 0.035 (3) | 0.155 (12) | −0.019 (10) | 0.192 (11) | −0.001 (7) |
I417 | 0.654 (19) | 0.152 (6) | 0.071 (2) | −0.246 (9) | 0.119 (6) | −0.057 (3) |
I411 | 0.246 (15) | 0.037 (4) | 0.163 (11) | −0.011 (5) | 0.065 (9) | 0.021 (5) |
Zn46 | 0.186 (16) | 0.045 (6) | 0.050 (5) | −0.052 (6) | 0.064 (7) | −0.017 (4) |
I412 | 0.194 (12) | 0.052 (4) | 0.047 (2) | −0.014 (6) | 0.013 (5) | −0.007 (2) |
I308 | 0.1011 (13) | 0.0444 (8) | 0.0769 (12) | 0.0024 (7) | −0.0060 (7) | −0.0301 (6) |
Zn34 | 0.099 (4) | 0.030 (2) | 0.140 (4) | −0.006 (2) | 0.000 (2) | −0.007 (2) |
I307 | 0.1016 (11) | 0.0301 (7) | 0.0865 (13) | −0.0080 (6) | 0.0351 (6) | −0.0023 (5) |
I413 | 0.123 (5) | 0.050 (3) | 0.264 (10) | 0.015 (3) | −0.055 (6) | −0.049 (5) |
Zn47 | 0.113 (10) | 0.051 (6) | 0.31 (2) | −0.016 (6) | −0.022 (11) | 0.026 (10) |
I414 | 0.162 (7) | 0.153 (8) | 0.407 (18) | 0.005 (6) | 0.092 (10) | 0.129 (10) |
C15A | 0.164 (17) | 0.112 (14) | 0.154 (16) | 0.031 (12) | 0.106 (14) | 0.069 (13) |
C4B | 0.111 (13) | 0.095 (12) | 0.028 (11) | 0.023 (10) | 0.045 (11) | 0.019 (10) |
C3B | 0.112 (16) | 0.100 (14) | 0.055 (16) | 0.026 (13) | 0.036 (15) | 0.025 (14) |
C5B | 0.111 (13) | 0.110 (15) | 0.038 (12) | 0.016 (11) | 0.042 (12) | 0.017 (13) |
O2B | 0.112 (19) | 0.107 (18) | 0.072 (13) | 0.038 (15) | 0.008 (12) | 0.009 (13) |
C6B | 0.124 (18) | 0.117 (16) | 0.032 (13) | 0.009 (12) | 0.021 (15) | 0.013 (15) |
C2B | 0.136 (19) | 0.100 (14) | 0.066 (18) | 0.024 (16) | 0.042 (17) | 0.012 (17) |
C7B | 0.108 (18) | 0.097 (13) | 0.089 (15) | 0.025 (12) | 0.023 (13) | 0.020 (11) |
C12B | 0.14 (2) | 0.095 (18) | 0.132 (18) | 0.011 (16) | 0.051 (17) | 0.021 (14) |
C11B | 0.12 (2) | 0.106 (19) | 0.14 (2) | 0.007 (17) | 0.01 (2) | 0.021 (17) |
C10B | 0.10 (2) | 0.11 (2) | 0.14 (2) | 0.010 (19) | −0.01 (2) | 0.016 (16) |
C9B | 0.10 (2) | 0.104 (18) | 0.12 (2) | 0.018 (16) | −0.021 (17) | 0.011 (15) |
C8B | 0.10 (2) | 0.099 (16) | 0.088 (15) | 0.019 (15) | 0.000 (13) | 0.007 (12) |
C1B | 0.15 (2) | 0.105 (17) | 0.055 (17) | 0.009 (15) | 0.025 (17) | −0.001 (17) |
C13B | 0.12 (2) | 0.122 (19) | 0.10 (2) | 0.024 (17) | 0.047 (16) | 0.02 (2) |
O3B | 0.20 (3) | 0.11 (2) | 0.15 (2) | −0.01 (2) | 0.10 (2) | 0.012 (16) |
O1B | 0.16 (3) | 0.14 (3) | 0.12 (2) | 0.05 (2) | 0.014 (19) | 0.00 (2) |
C14B | 0.13 (4) | 0.15 (4) | 0.080 (16) | 0.04 (3) | −0.002 (19) | −0.01 (2) |
C15B | 0.23 (6) | 0.15 (5) | 0.18 (3) | −0.03 (5) | 0.13 (4) | 0.02 (3) |
C809 | 0.078 (19) | 0.12 (2) | 0.045 (14) | 0.007 (16) | 0.014 (12) | −0.013 (15) |
C810 | 0.077 (19) | 0.10 (2) | 0.047 (14) | 0.003 (16) | 0.020 (12) | 0.000 (12) |
C811 | 0.09 (2) | 0.13 (2) | 0.059 (16) | 0.017 (17) | 0.038 (13) | 0.019 (14) |
C812 | 0.08 (2) | 0.17 (3) | 0.062 (17) | 0.016 (19) | 0.018 (13) | 0.047 (18) |
C807 | 0.10 (2) | 0.17 (3) | 0.08 (2) | −0.01 (2) | −0.019 (17) | 0.003 (17) |
C808 | 0.10 (2) | 0.14 (2) | 0.062 (18) | −0.010 (19) | 0.006 (15) | −0.016 (16) |
C813 | 0.07 (2) | 0.15 (4) | 0.15 (4) | 0.01 (2) | 0.02 (2) | −0.03 (3) |
C818 | 0.07 (2) | 0.14 (3) | 0.15 (4) | 0.00 (2) | 0.01 (2) | −0.02 (3) |
C817 | 0.05 (2) | 0.13 (3) | 0.15 (4) | −0.01 (2) | 0.02 (2) | −0.02 (3) |
C816 | 0.08 (2) | 0.12 (4) | 0.15 (4) | −0.02 (2) | 0.03 (2) | −0.03 (3) |
C815 | 0.08 (2) | 0.15 (4) | 0.15 (4) | 0.00 (3) | 0.04 (2) | −0.03 (3) |
C814 | 0.08 (3) | 0.16 (4) | 0.14 (4) | 0.00 (2) | 0.02 (2) | −0.04 (3) |
C819 | 0.08 (3) | 0.16 (4) | 0.14 (3) | 0.02 (3) | 0.05 (2) | 0.03 (3) |
C824 | 0.08 (3) | 0.17 (4) | 0.11 (3) | 0.04 (3) | 0.02 (2) | 0.03 (3) |
C823 | 0.10 (3) | 0.17 (4) | 0.11 (3) | 0.02 (3) | 0.02 (2) | 0.04 (3) |
C822 | 0.10 (3) | 0.16 (4) | 0.11 (3) | 0.00 (3) | 0.02 (2) | 0.02 (3) |
C821 | 0.07 (3) | 0.16 (4) | 0.15 (3) | −0.01 (3) | 0.05 (2) | 0.02 (3) |
C820 | 0.09 (3) | 0.17 (4) | 0.15 (3) | −0.01 (3) | 0.05 (2) | 0.02 (3) |
C804 | 0.11 (2) | 0.31 (5) | 0.044 (17) | 0.06 (3) | 0.018 (17) | 0.05 (2) |
C803 | 0.09 (2) | 0.30 (5) | 0.055 (18) | 0.06 (2) | 0.025 (15) | 0.06 (2) |
C802 | 0.06 (2) | 0.30 (5) | 0.09 (2) | 0.06 (3) | 0.029 (17) | 0.06 (2) |
C801 | 0.09 (2) | 0.32 (5) | 0.09 (2) | 0.04 (3) | 0.057 (18) | 0.05 (2) |
C806 | 0.10 (2) | 0.33 (5) | 0.07 (2) | 0.04 (3) | 0.039 (17) | 0.03 (2) |
C805 | 0.12 (3) | 0.33 (5) | 0.07 (2) | 0.04 (3) | 0.019 (18) | 0.04 (2) |
Geometric parameters (Å, º) top I309—Zn35 | 2.539 (5) | C395—H395 | 0.9500 |
I313—Zn37 | 2.537 (3) | C395—C394 | 1.363 (13) |
I306—Zn33 | 2.553 (6) | C368—H368 | 0.9500 |
I407—Zn44 | 2.512 (8) | C368—C369 | 1.394 (12) |
I408—Zn44 | 2.468 (8) | C404—H404 | 0.9500 |
I312—Zn36 | 2.532 (5) | C331—H331 | 0.9500 |
I305—Zn33 | 2.555 (5) | C331—C330 | 1.379 (12) |
I314—Zn37 | 2.544 (3) | C394—H394 | 0.9500 |
I310—Zn35 | 2.524 (5) | C340—H340 | 0.9500 |
I311—Zn36 | 2.526 (4) | C340—C341 | 1.410 (16) |
I303—Zn32 | 2.526 (7) | C369—H369 | 0.9500 |
I315—Zn38 | 2.538 (5) | C337—H337 | 0.9500 |
I316—Zn38 | 2.538 (4) | C337—C338 | 1.371 (15) |
I304—Zn32 | 2.547 (8) | C7A—C8A | 1.384 (11) |
I301—Zn31 | 2.552 (8) | C7A—C4A | 1.498 (10) |
I302—Zn31 | 2.539 (6) | C7A—C12A | 1.389 (12) |
I317—Zn39 | 2.515 (6) | C330—H330 | 0.9500 |
Zn33—N306 | 2.049 (8) | C346—H346 | 0.9500 |
Zn33—N307 | 2.056 (7) | C346—C347 | 1.415 (15) |
Zn35—N318 | 2.056 (8) | C401—H401 | 0.9500 |
Zn35—N319 | 2.090 (8) | C401—C400 | 1.407 (14) |
Zn44—N312 | 2.113 (9) | C401—Zn51vii | 2.56 (4) |
Zn44—N313 | 2.011 (11) | C401—Zn61vii | 2.56 (7) |
Zn32—N311i | 2.010 (16) | C338—H338 | 0.9500 |
Zn32—N305 | 2.078 (10) | C385—H385 | 0.9500 |
Zn36—N323 | 2.078 (8) | C385—C384 | 1.390 (15) |
Zn36—N317ii | 2.129 (9) | C366—H366 | 0.9500 |
Zn38—N331 | 2.058 (9) | C366—C367 | 1.372 (13) |
Zn38—N330 | 2.053 (9) | C366—Zn56 | 2.59 (8) |
I318—Zn39 | 2.516 (7) | C341—H341 | 0.9500 |
Zn37—N324 | 2.086 (7) | C403—H403 | 0.9500 |
Zn37—N325 | 2.069 (10) | C403—C402 | 1.391 (14) |
Zn31—N335iii | 2.125 (13) | C390—H390 | 0.9500 |
Zn31—N301 | 2.073 (11) | C390—C389 | 1.360 (16) |
Zn39—N336 | 2.100 (9) | C389—H389 | 0.9500 |
Zn39—N329iv | 2.120 (13) | C400—H400 | 0.9500 |
N308—C326 | 1.357 (9) | C402—H402 | 0.9500 |
N308—C324 | 1.331 (9) | C367—H367 | 0.9500 |
N316—C343 | 1.366 (11) | C407—H407 | 0.9500 |
N316—C344 | 1.341 (10) | C407—C408 | 1.379 (15) |
N310—C326 | 1.317 (9) | C391—H391 | 0.9500 |
N310—C325 | 1.337 (9) | C8A—C9A | 1.389 (11) |
N309—C324 | 1.320 (9) | C347—H347 | 0.9500 |
N309—C325 | 1.342 (9) | C1A—H1A | 0.9500 |
N304—C308 | 1.331 (10) | C1A—C2A | 1.3900 |
N304—C307 | 1.355 (10) | C1A—C6A | 1.3900 |
N315—C343 | 1.304 (12) | C2A—H2A | 0.9500 |
N315—C342 | 1.346 (10) | C2A—C3A | 1.3900 |
N320—C362 | 1.348 (10) | C3A—H3A | 0.9500 |
N320—C360 | 1.316 (10) | C3A—C4A | 1.3900 |
N312—C332 | 1.318 (10) | C4A—C5A | 1.3900 |
N312—C336 | 1.339 (11) | C5A—C6A | 1.3900 |
N312—Zn34 | 2.066 (7) | C5A—C13A | 1.499 (8) |
N306—C318 | 1.345 (11) | C6A—H6A | 0.9500 |
N306—C314 | 1.345 (13) | C12A—C11A | 1.391 (11) |
N306—Zn43 | 2.085 (11) | C304—H304 | 0.9500 |
N306—Zn53 | 2.36 (11) | C304—C305 | 1.347 (17) |
N314—C344 | 1.322 (11) | C383—H383 | 0.9500 |
N314—C342 | 1.320 (11) | C383—C382 | 1.424 (19) |
N311—C329 | 1.326 (11) | C383—Zn59viii | 2.55 (7) |
N311—C330 | 1.317 (12) | C376—H376 | 0.9500 |
N311—Zn42v | 2.17 (2) | C376—C377 | 1.357 (18) |
N311—Zn52v | 2.05 (4) | C305—H305 | 0.9500 |
N318—C350 | 1.315 (12) | C377—H377 | 0.9500 |
N318—C354 | 1.334 (12) | C373—H373 | 0.9500 |
N318—Zn45 | 2.096 (14) | C373—C374 | 1.403 (19) |
N307—C319 | 1.354 (10) | C311—H311 | 0.9500 |
N307—C323 | 1.340 (11) | C311—C310 | 1.355 (16) |
N307—Zn43 | 2.088 (8) | C384—H384 | 0.9500 |
N307—Zn53 | 2.17 (9) | C11A—H11A | 0.9500 |
N313—C337 | 1.346 (13) | C11A—C10A | 1.363 (13) |
N313—C341 | 1.321 (12) | C408—H408 | 0.9500 |
N313—Zn34 | 2.067 (10) | C310—H310 | 0.9500 |
N321—C361 | 1.341 (10) | C9A—H9A | 0.9500 |
N321—C360 | 1.350 (10) | C9A—C10A | 1.374 (13) |
N324—C372 | 1.355 (12) | C10A—H10A | 0.9500 |
N324—C368 | 1.321 (12) | C382—H382 | 0.9500 |
N324—Zn47 | 2.097 (13) | C301—H301 | 0.9500 |
N332—C398 | 1.323 (11) | C301—C302 | 1.410 (18) |
N332—C396 | 1.357 (11) | C374—H374 | 0.9500 |
N305—C312 | 1.317 (11) | C302—H302 | 0.9500 |
N305—C311 | 1.340 (15) | C14A—H14A | 0.9800 |
N305—Zn42 | 2.055 (14) | C14A—H14B | 0.9800 |
N305—Zn52 | 2.06 (4) | C14A—H14C | 0.9800 |
N322—C362 | 1.321 (10) | C13A—H13A | 0.9900 |
N322—C361 | 1.325 (11) | C13A—H13B | 0.9900 |
N319—C355 | 1.371 (11) | C387—H387 | 0.9500 |
N319—C359 | 1.309 (11) | C387—C386 | 1.368 (18) |
N319—Zn45 | 2.033 (13) | C386—H386 | 0.9500 |
N333—C397 | 1.330 (11) | I405—Zn43 | 2.527 (10) |
N333—C396 | 1.325 (11) | Zn43—I406 | 2.511 (10) |
N302—C308 | 1.314 (11) | I403—Zn42 | 2.517 (12) |
N302—C306 | 1.342 (11) | Zn42—I404 | 2.524 (12) |
N323—C365 | 1.326 (11) | I409—Zn45 | 2.560 (12) |
N323—C366 | 1.310 (12) | Zn45—I410 | 2.537 (12) |
N323—Zn46 | 2.117 (15) | Zn41—I402 | 2.535 (10) |
N323—Zn56 | 1.66 (7) | Zn41—I401 | 2.531 (9) |
N317—C348 | 1.309 (13) | I415—Zn48 | 2.536 (14) |
N317—C347 | 1.299 (16) | Zn48—I416 | 2.513 (14) |
N317—Zn46vi | 1.86 (2) | I418—Zn49 | 2.500 (12) |
N317—Zn56vi | 2.09 (8) | Zn49—I417 | 2.530 (12) |
N334—C397 | 1.337 (11) | I411—Zn46 | 2.563 (15) |
N334—C398 | 1.321 (11) | Zn46—I412 | 2.549 (15) |
N303—C307 | 1.325 (12) | I308—Zn34 | 2.544 (5) |
N303—C306 | 1.345 (12) | Zn34—I307 | 2.525 (5) |
N327—C379 | 1.327 (14) | I503—Zn52 | 2.524 (16) |
N327—C378 | 1.331 (12) | I504—Zn52 | 2.538 (17) |
N328—C380 | 1.326 (12) | I518—Zn59 | 2.51 (4) |
N328—C379 | 1.340 (14) | I519—Zn59 | 2.51 (4) |
C352—C344 | 1.494 (12) | I505—Zn53 | 2.53 (11) |
C352—C351 | 1.392 (11) | I506—Zn53 | 2.69 (10) |
C352—C353 | 1.360 (14) | I501—Zn51 | 2.43 (4) |
N335—C401 | 1.317 (14) | I17—Zn51 | 2.67 (4) |
N335—C402 | 1.331 (14) | I413—Zn47 | 2.524 (13) |
N335—Zn41vii | 2.054 (14) | Zn47—I414 | 2.546 (15) |
N335—Zn51vii | 2.13 (4) | I511—Zn56 | 2.57 (5) |
N335—Zn61vii | 2.53 (7) | I512—Zn56 | 2.56 (5) |
N326—C380 | 1.342 (14) | I602—Zn61 | 2.95 (8) |
N326—C378 | 1.328 (13) | I601—Zn61 | 2.30 (8) |
C326—C334 | 1.495 (10) | C15A—H15A | 0.9800 |
N331—C395 | 1.349 (12) | C15A—H15B | 0.9800 |
N331—C391 | 1.317 (13) | C15A—H15C | 0.9800 |
N331—Zn48 | 2.037 (15) | C4B—C3B | 1.374 (18) |
O2A—C8A | 1.377 (16) | C4B—C5B | 1.378 (18) |
O2A—C14A | 1.448 (12) | C4B—C7B | 1.484 (18) |
C324—C321 | 1.495 (10) | C3B—H3B | 0.9500 |
C343—C345 | 1.492 (11) | C3B—C2B | 1.379 (19) |
C321—C320 | 1.379 (11) | C5B—C6B | 1.381 (18) |
C321—C322 | 1.383 (10) | C5B—C13B | 1.509 (19) |
O3A—C12A | 1.383 (15) | O2B—C8B | 1.378 (19) |
O3A—C15A | 1.426 (13) | O2B—C14B | 1.43 (2) |
N330—C390 | 1.336 (13) | C6B—H6B | 0.9500 |
N330—C386 | 1.339 (16) | C6B—C1B | 1.372 (18) |
N330—Zn48 | 2.040 (16) | C2B—H2B | 0.9500 |
C334—C333 | 1.399 (11) | C2B—C1B | 1.380 (18) |
C334—C335 | 1.367 (11) | C7B—C12B | 1.3900 |
N325—C377 | 1.329 (16) | C7B—C8B | 1.3900 |
N325—C373 | 1.293 (15) | C12B—C11B | 1.3900 |
N325—Zn47 | 2.054 (15) | C12B—O3B | 1.371 (19) |
C345—C349 | 1.346 (14) | C11B—H11B | 0.9500 |
C345—C346 | 1.380 (14) | C11B—C10B | 1.3900 |
C327—C325 | 1.481 (10) | C10B—H10B | 0.9500 |
C327—C328 | 1.361 (11) | C10B—C9B | 1.3900 |
C327—C331 | 1.384 (11) | C9B—H9B | 0.9500 |
C362—C370 | 1.482 (11) | C9B—C8B | 1.3900 |
C316—C317 | 1.372 (13) | C1B—H1B | 0.9500 |
C316—C308 | 1.474 (11) | C13B—H13C | 0.9900 |
C316—C315 | 1.393 (12) | C13B—H13D | 0.9900 |
C317—H317 | 0.9500 | C13B—O1B | 1.41 (2) |
C317—C318 | 1.374 (12) | O3B—C15B | 1.43 (2) |
C357—C360 | 1.502 (10) | O1B—H1BA | 0.8400 |
C357—C356 | 1.375 (12) | C14B—H14D | 0.9800 |
C357—C358 | 1.402 (12) | C14B—H14E | 0.9800 |
C339—C342 | 1.470 (13) | C14B—H14F | 0.9800 |
C339—C340 | 1.376 (13) | C15B—H15D | 0.9800 |
C339—C338 | 1.396 (13) | C15B—H15E | 0.9800 |
N336—C404 | 1.325 (12) | C15B—H15F | 0.9800 |
N336—C408 | 1.324 (14) | C809—H2C | 0.9900 |
N336—Zn49 | 2.056 (11) | C809—H2D | 0.9900 |
N336—Zn59 | 2.17 (8) | C809—C810 | 1.536 (13) |
C307—C309 | 1.472 (12) | C809—C808 | 1.540 (13) |
N301—C305 | 1.335 (16) | C810—H3C | 0.9900 |
N301—C301 | 1.304 (16) | C810—H3D | 0.9900 |
N301—Zn41 | 2.059 (13) | C810—C811 | 1.539 (13) |
N301—Zn51 | 2.15 (4) | C811—H7A | 0.9900 |
N301—Zn61 | 2.63 (7) | C811—H7B | 0.9900 |
C370—C371 | 1.399 (12) | C811—C812 | 1.545 (13) |
C370—C369 | 1.367 (12) | C812—H8A | 0.9900 |
C329—H329 | 0.9500 | C812—H8B | 0.9900 |
C329—C328 | 1.384 (11) | C812—C807 | 1.538 (13) |
C406—C398 | 1.479 (12) | C807—H9C | 0.9900 |
C406—C405 | 1.366 (12) | C807—H9D | 0.9900 |
C406—C407 | 1.370 (13) | C807—C808 | 1.540 (13) |
C333—H333 | 0.9500 | C808—H10C | 0.9900 |
C333—C332 | 1.381 (11) | C808—H10D | 0.9900 |
C320—H320 | 0.9500 | C829—H11C | 0.9900 |
C320—C319 | 1.399 (11) | C829—H11D | 0.9900 |
C361—C363 | 1.476 (11) | C829—C828 | 1.526 (13) |
C351—H351 | 0.9500 | C829—C830 | 1.533 (13) |
C351—C350 | 1.360 (13) | C828—H15G | 0.9900 |
C318—H318 | 0.9500 | C828—H15H | 0.9900 |
C332—H332 | 0.9500 | C828—C827 | 1.521 (13) |
O1A—H1AA | 0.8400 | C827—H17A | 0.9900 |
O1A—C13A | 1.414 (8) | C827—H17B | 0.9900 |
C363—C364 | 1.366 (12) | C827—C826 | 1.525 (12) |
C363—C367 | 1.377 (12) | C826—H19A | 0.9900 |
C350—H350 | 0.9500 | C826—H19B | 0.9900 |
C322—H322 | 0.9500 | C826—C825 | 1.526 (13) |
C322—C323 | 1.370 (11) | C825—H13E | 0.9900 |
C393—C396 | 1.477 (12) | C825—H13F | 0.9900 |
C393—C392 | 1.395 (12) | C825—C830 | 1.530 (13) |
C393—C394 | 1.358 (13) | C830—H22A | 0.9900 |
C397—C399 | 1.490 (11) | C830—H22B | 0.9900 |
C306—C303 | 1.451 (14) | C813—H4A | 0.9900 |
C399—C403 | 1.391 (14) | C813—H4B | 0.9900 |
C399—C400 | 1.375 (13) | C813—C818 | 1.541 (13) |
C309—C313 | 1.340 (13) | C813—C814 | 1.536 (13) |
C309—C310 | 1.415 (13) | C818—H5A | 0.9900 |
C328—H328 | 0.9500 | C818—H5B | 0.9900 |
C355—H355 | 0.9500 | C818—C817 | 1.542 (13) |
C355—C356 | 1.365 (12) | C817—H6C | 0.9900 |
C359—H359 | 0.9500 | C817—H6D | 0.9900 |
C359—C358 | 1.370 (12) | C817—C816 | 1.543 (13) |
C380—C388 | 1.469 (14) | C816—H12A | 0.9900 |
C319—H319 | 0.9500 | C816—H12B | 0.9900 |
C336—H336 | 0.9500 | C816—C815 | 1.543 (13) |
C336—C335 | 1.356 (12) | C815—H14G | 0.9900 |
C364—H364 | 0.9500 | C815—H14H | 0.9900 |
C364—C365 | 1.391 (12) | C815—C814 | 1.539 (13) |
C379—C381 | 1.477 (14) | C814—H16A | 0.9900 |
C405—H405 | 0.9500 | C814—H16B | 0.9900 |
C405—C404 | 1.388 (13) | C819—H18A | 0.9900 |
C323—H323 | 0.9500 | C819—H18B | 0.9900 |
C348—H348 | 0.9500 | C819—C824 | 1.528 (13) |
C348—C349 | 1.404 (12) | C819—C820 | 1.533 (13) |
C356—H356 | 0.9500 | C824—H1CA | 0.9900 |
C335—H335 | 0.9500 | C824—H1CB | 0.9900 |
C371—H371 | 0.9500 | C824—C823 | 1.533 (13) |
C371—C372 | 1.381 (13) | C823—H1DA | 0.9900 |
C312—H312 | 0.9500 | C823—H1DB | 0.9900 |
C312—C313 | 1.382 (13) | C823—C822 | 1.539 (13) |
C349—H349 | 0.9500 | C822—H1EA | 0.9900 |
C388—C389 | 1.366 (15) | C822—H1EB | 0.9900 |
C388—C387 | 1.391 (15) | C822—C821 | 1.536 (13) |
C353—H353 | 0.9500 | C821—H1FA | 0.9900 |
C353—C354 | 1.369 (13) | C821—H1FB | 0.9900 |
C381—C385 | 1.382 (18) | C821—C820 | 1.539 (13) |
C381—C382 | 1.388 (18) | C820—H1GA | 0.9900 |
N329—C383 | 1.35 (2) | C820—H1GB | 0.9900 |
N329—C384 | 1.29 (2) | C804—H1HA | 0.9900 |
N329—Zn49viii | 2.068 (13) | C804—H1HB | 0.9900 |
N329—Zn59viii | 2.23 (7) | C804—C803 | 1.526 (13) |
C378—C375 | 1.476 (16) | C804—C805 | 1.526 (13) |
C358—H358 | 0.9500 | C803—H1IA | 0.9900 |
C392—H392 | 0.9500 | C803—H1IB | 0.9900 |
C392—C391 | 1.383 (14) | C803—C802 | 1.537 (13) |
C354—H354 | 0.9500 | C802—H1JA | 0.9900 |
C372—H372 | 0.9500 | C802—H1JB | 0.9900 |
C375—C376 | 1.362 (16) | C802—C801 | 1.532 (13) |
C375—C374 | 1.410 (16) | C801—H1KA | 0.9900 |
C313—H313 | 0.9500 | C801—H1KB | 0.9900 |
C315—H315 | 0.9500 | C801—C806 | 1.529 (13) |
C315—C314 | 1.365 (13) | C806—H1LA | 0.9900 |
C303—C304 | 1.356 (15) | C806—H1LB | 0.9900 |
C303—C302 | 1.369 (15) | C806—C805 | 1.522 (13) |
C314—H314 | 0.9500 | C805—H1MA | 0.9900 |
C365—H365 | 0.9500 | C805—H1MB | 0.9900 |
| | | |
I306—Zn33—I305 | 126.4 (2) | N330—C390—C389 | 122.6 (11) |
N306—Zn33—I306 | 109.7 (3) | C389—C390—H390 | 118.7 |
N306—Zn33—I305 | 105.9 (3) | C388—C389—H389 | 119.4 |
N306—Zn33—N307 | 101.9 (3) | C390—C389—C388 | 121.2 (10) |
N307—Zn33—I306 | 102.9 (3) | C390—C389—H389 | 119.4 |
N307—Zn33—I305 | 107.5 (3) | C399—C400—C401 | 118.6 (10) |
I310—Zn35—I309 | 125.3 (2) | C399—C400—H400 | 120.7 |
N318—Zn35—I309 | 107.1 (3) | C401—C400—H400 | 120.7 |
N318—Zn35—I310 | 106.4 (3) | N335—C402—C403 | 121.0 (11) |
N318—Zn35—N319 | 101.2 (3) | N335—C402—H402 | 119.5 |
N319—Zn35—I309 | 107.9 (3) | C403—C402—H402 | 119.5 |
N319—Zn35—I310 | 106.4 (3) | C363—C367—H367 | 121.0 |
I408—Zn44—I407 | 120.3 (4) | C366—C367—C363 | 118.0 (8) |
N312—Zn44—I407 | 103.8 (3) | C366—C367—H367 | 121.0 |
N312—Zn44—I408 | 106.7 (4) | C406—C407—H407 | 120.6 |
N313—Zn44—I407 | 113.7 (4) | C406—C407—C408 | 118.7 (10) |
N313—Zn44—I408 | 108.1 (4) | C408—C407—H407 | 120.6 |
N313—Zn44—N312 | 102.3 (4) | N331—C391—C392 | 123.6 (9) |
I303—Zn32—I304 | 123.4 (6) | N331—C391—H391 | 118.2 |
N311i—Zn32—I303 | 110.2 (5) | C392—C391—H391 | 118.2 |
N311i—Zn32—I304 | 105.3 (5) | O2A—C8A—C7A | 115.1 (9) |
N311i—Zn32—N305 | 103.4 (6) | O2A—C8A—C9A | 123.5 (10) |
N305—Zn32—I303 | 106.5 (4) | C7A—C8A—C9A | 121.4 (11) |
N305—Zn32—I304 | 106.4 (5) | N317—C347—C346 | 125.0 (11) |
I311—Zn36—I312 | 128.1 (2) | N317—C347—H347 | 117.5 |
N323—Zn36—I312 | 105.0 (3) | C346—C347—H347 | 117.5 |
N323—Zn36—I311 | 110.5 (3) | C2A—C1A—H1A | 120.0 |
N323—Zn36—N317ii | 97.6 (3) | C2A—C1A—C6A | 120.0 |
N317ii—Zn36—I312 | 107.5 (3) | C6A—C1A—H1A | 120.0 |
N317ii—Zn36—I311 | 104.1 (3) | C1A—C2A—H2A | 120.0 |
I316—Zn38—I315 | 125.1 (2) | C1A—C2A—C3A | 120.0 |
N331—Zn38—I315 | 108.2 (3) | C3A—C2A—H2A | 120.0 |
N331—Zn38—I316 | 106.0 (3) | C2A—C3A—H3A | 120.0 |
N330—Zn38—I315 | 105.5 (3) | C4A—C3A—C2A | 120.0 |
N330—Zn38—I316 | 107.6 (3) | C4A—C3A—H3A | 120.0 |
N330—Zn38—N331 | 102.3 (4) | C3A—C4A—C7A | 118.4 (6) |
I313—Zn37—I314 | 120.98 (13) | C5A—C4A—C7A | 121.6 (6) |
N324—Zn37—I313 | 110.9 (2) | C5A—C4A—C3A | 120.0 |
N324—Zn37—I314 | 106.4 (2) | C4A—C5A—C6A | 120.0 |
N325—Zn37—I313 | 106.0 (2) | C4A—C5A—C13A | 119.0 (6) |
N325—Zn37—I314 | 108.7 (3) | C6A—C5A—C13A | 121.0 (6) |
N325—Zn37—N324 | 102.3 (4) | C1A—C6A—H6A | 120.0 |
I302—Zn31—I301 | 119.8 (3) | C5A—C6A—C1A | 120.0 |
N335iii—Zn31—I301 | 109.1 (4) | C5A—C6A—H6A | 120.0 |
N335iii—Zn31—I302 | 108.7 (4) | O3A—C12A—C7A | 115.5 (8) |
N301—Zn31—I301 | 102.8 (4) | O3A—C12A—C11A | 124.0 (10) |
N301—Zn31—I302 | 114.8 (5) | C7A—C12A—C11A | 120.5 (10) |
N301—Zn31—N335iii | 99.7 (5) | C303—C304—H304 | 119.1 |
I317—Zn39—I318 | 127.3 (3) | C305—C304—C303 | 121.8 (12) |
N336—Zn39—I317 | 108.2 (4) | C305—C304—H304 | 119.1 |
N336—Zn39—I318 | 106.4 (4) | N329—C383—H383 | 119.0 |
N336—Zn39—N329iv | 96.3 (4) | N329—C383—C382 | 122.1 (15) |
N329iv—Zn39—I317 | 112.9 (5) | N329—C383—Zn59viii | 61.0 (10) |
N329iv—Zn39—I318 | 101.2 (5) | C382—C383—H383 | 119.0 |
C324—N308—C326 | 113.7 (6) | C382—C383—Zn59viii | 173.7 (19) |
C344—N316—C343 | 113.0 (8) | C375—C376—H376 | 120.3 |
C326—N310—C325 | 115.6 (6) | C377—C376—C375 | 119.4 (12) |
C324—N309—C325 | 114.8 (6) | C377—C376—H376 | 120.3 |
C308—N304—C307 | 114.0 (8) | N301—C305—C304 | 123.2 (12) |
C343—N315—C342 | 114.3 (8) | N301—C305—H305 | 118.4 |
C360—N320—C362 | 114.2 (6) | C304—C305—H305 | 118.4 |
C332—N312—Zn44 | 121.7 (5) | N325—C377—C376 | 124.6 (11) |
C332—N312—C336 | 118.0 (7) | N325—C377—H377 | 117.7 |
C332—N312—Zn34 | 121.5 (5) | C376—C377—H377 | 117.7 |
C336—N312—Zn44 | 120.3 (5) | N325—C373—H373 | 118.8 |
C336—N312—Zn34 | 120.5 (5) | N325—C373—C374 | 122.3 (12) |
C318—N306—Zn33 | 124.2 (7) | C374—C373—H373 | 118.8 |
C318—N306—C314 | 117.5 (7) | N305—C311—H311 | 118.7 |
C318—N306—Zn43 | 122.2 (7) | N305—C311—C310 | 122.6 (10) |
C318—N306—Zn53 | 111 (2) | C310—C311—H311 | 118.7 |
C314—N306—Zn33 | 117.9 (6) | N329—C384—C385 | 123.6 (16) |
C314—N306—Zn43 | 120.0 (6) | N329—C384—H384 | 118.2 |
C314—N306—Zn53 | 131 (2) | C385—C384—H384 | 118.2 |
C342—N314—C344 | 115.1 (7) | C12A—C11A—H11A | 120.0 |
Zn32v—N311—Zn42v | 6.0 (6) | C10A—C11A—C12A | 119.9 (11) |
Zn32v—N311—Zn52v | 17.3 (6) | C10A—C11A—H11A | 120.0 |
C329—N311—Zn32v | 120.9 (6) | N336—C408—C407 | 123.8 (10) |
C329—N311—Zn42v | 125.7 (6) | N336—C408—H408 | 118.1 |
C329—N311—Zn52v | 108.7 (10) | C407—C408—H408 | 118.1 |
C330—N311—Zn32v | 121.5 (6) | C309—C310—H310 | 120.6 |
C330—N311—C329 | 117.5 (7) | C311—C310—C309 | 118.9 (12) |
C330—N311—Zn42v | 116.4 (7) | C311—C310—H310 | 120.6 |
C330—N311—Zn52v | 132.8 (11) | C8A—C9A—H9A | 120.5 |
C350—N318—Zn35 | 119.5 (6) | C10A—C9A—C8A | 119.0 (11) |
C350—N318—C354 | 117.0 (8) | C10A—C9A—H9A | 120.5 |
C350—N318—Zn45 | 125.7 (7) | C11A—C10A—C9A | 120.9 (10) |
C354—N318—Zn35 | 123.5 (7) | C11A—C10A—H10A | 119.5 |
C354—N318—Zn45 | 117.1 (8) | C9A—C10A—H10A | 119.5 |
C319—N307—Zn33 | 119.4 (5) | C381—C382—C383 | 117.7 (17) |
C319—N307—Zn43 | 119.6 (6) | C381—C382—H382 | 121.2 |
C319—N307—Zn53 | 121 (3) | C383—C382—H382 | 121.2 |
C323—N307—Zn33 | 122.1 (5) | N301—C301—H301 | 119.5 |
C323—N307—C319 | 118.4 (6) | N301—C301—C302 | 121.0 (13) |
C323—N307—Zn43 | 121.7 (5) | C302—C301—H301 | 119.5 |
C323—N307—Zn53 | 117 (3) | C375—C374—H374 | 120.5 |
C337—N313—Zn44 | 122.6 (7) | C373—C374—C375 | 119.0 (11) |
C337—N313—Zn34 | 123.5 (7) | C373—C374—H374 | 120.5 |
C341—N313—Zn44 | 119.9 (7) | C303—C302—C301 | 121.3 (12) |
C341—N313—C337 | 117.5 (9) | C303—C302—H302 | 119.3 |
C341—N313—Zn34 | 119.0 (7) | C301—C302—H302 | 119.3 |
C361—N321—C360 | 114.1 (7) | O2A—C14A—H14A | 109.5 |
C372—N324—Zn37 | 116.7 (6) | O2A—C14A—H14B | 109.5 |
C372—N324—Zn47 | 127.8 (7) | O2A—C14A—H14C | 109.5 |
C368—N324—Zn37 | 124.9 (6) | H14A—C14A—H14B | 109.5 |
C368—N324—C372 | 118.3 (8) | H14A—C14A—H14C | 109.5 |
C368—N324—Zn47 | 113.8 (7) | H14B—C14A—H14C | 109.5 |
C398—N332—C396 | 114.5 (7) | O1A—C13A—C5A | 113.9 (8) |
C312—N305—Zn32 | 124.5 (8) | O1A—C13A—H13A | 108.8 |
C312—N305—C311 | 118.7 (8) | O1A—C13A—H13B | 108.8 |
C312—N305—Zn42 | 117.2 (9) | C5A—C13A—H13A | 108.8 |
C312—N305—Zn52 | 140.9 (9) | C5A—C13A—H13B | 108.8 |
C311—N305—Zn32 | 116.5 (7) | H13A—C13A—H13B | 107.7 |
C311—N305—Zn42 | 123.9 (8) | C388—C387—H387 | 119.9 |
C311—N305—Zn52 | 100.4 (8) | C386—C387—C388 | 120.2 (13) |
C362—N322—C361 | 115.7 (7) | C386—C387—H387 | 119.9 |
C355—N319—Zn35 | 120.4 (6) | N330—C386—C387 | 122.4 (12) |
C355—N319—Zn45 | 124.7 (7) | N330—C386—H386 | 118.8 |
C359—N319—Zn35 | 122.3 (6) | C387—C386—H386 | 118.8 |
C359—N319—C355 | 117.2 (7) | N306—Zn43—N307 | 99.6 (4) |
C359—N319—Zn45 | 117.8 (7) | N306—Zn43—I405 | 109.8 (5) |
C396—N333—C397 | 114.1 (7) | N306—Zn43—I406 | 107.7 (4) |
C308—N302—C306 | 116.4 (7) | N307—Zn43—I405 | 108.1 (4) |
C365—N323—Zn36 | 122.4 (6) | N307—Zn43—I406 | 106.8 (5) |
C365—N323—Zn46 | 126.8 (8) | I406—Zn43—I405 | 122.4 (4) |
C365—N323—Zn56 | 122 (3) | N311i—Zn42—I403 | 105.0 (7) |
C366—N323—Zn36 | 120.4 (6) | N311i—Zn42—I404 | 105.8 (8) |
C366—N323—C365 | 116.5 (7) | N305—Zn42—N311i | 98.7 (8) |
C366—N323—Zn46 | 116.7 (8) | N305—Zn42—I403 | 105.1 (6) |
C366—N323—Zn56 | 121 (3) | N305—Zn42—I404 | 111.0 (7) |
C348—N317—Zn36vi | 121.4 (8) | I403—Zn42—I404 | 127.4 (9) |
C348—N317—Zn46vi | 128.7 (9) | N318—Zn45—I409 | 107.0 (5) |
C348—N317—Zn56vi | 132.4 (14) | N318—Zn45—I410 | 112.4 (7) |
C347—N317—Zn36vi | 120.1 (7) | N319—Zn45—N318 | 101.8 (6) |
C347—N317—C348 | 117.7 (9) | N319—Zn45—I409 | 99.9 (6) |
C347—N317—Zn46vi | 112.8 (9) | N319—Zn45—I410 | 109.6 (6) |
C347—N317—Zn56vi | 104.9 (11) | I410—Zn45—I409 | 123.2 (6) |
C398—N334—C397 | 114.6 (7) | N335iii—Zn41—N301 | 102.5 (5) |
C307—N303—C306 | 115.4 (7) | N335iii—Zn41—I402 | 102.8 (5) |
C379—N327—C378 | 114.8 (9) | N335iii—Zn41—I401 | 113.2 (5) |
C380—N328—C379 | 115.4 (10) | N301—Zn41—I402 | 100.6 (5) |
C351—C352—C344 | 120.2 (9) | N301—Zn41—I401 | 109.8 (5) |
C353—C352—C344 | 122.0 (7) | I401—Zn41—I402 | 125.0 (5) |
C353—C352—C351 | 117.7 (8) | N331—Zn48—N330 | 103.5 (7) |
Zn31vii—N335—Zn51vii | 34.7 (12) | N331—Zn48—I415 | 104.8 (7) |
Zn31vii—N335—Zn61vii | 51.1 (17) | N331—Zn48—I416 | 107.8 (8) |
C401—N335—Zn31vii | 127.2 (7) | N330—Zn48—I415 | 106.6 (8) |
C401—N335—C402 | 118.8 (9) | N330—Zn48—I416 | 109.4 (8) |
C401—N335—Zn41vii | 117.3 (7) | I416—Zn48—I415 | 123.0 (9) |
C401—N335—Zn51vii | 92.9 (14) | N336—Zn49—N329iv | 99.4 (5) |
C401—N335—Zn61vii | 76.3 (18) | N336—Zn49—I418 | 113.7 (6) |
C402—N335—Zn31vii | 113.9 (7) | N336—Zn49—I417 | 99.2 (5) |
C402—N335—Zn41vii | 123.9 (8) | N329iv—Zn49—I418 | 116.0 (7) |
C402—N335—Zn51vii | 147.5 (14) | N329iv—Zn49—I417 | 98.5 (7) |
C402—N335—Zn61vii | 163.8 (18) | I418—Zn49—I417 | 125.7 (5) |
Zn41vii—N335—Zn61vii | 41.1 (16) | N323—Zn46—I411 | 105.8 (7) |
Zn51vii—N335—Zn61vii | 16.7 (16) | N323—Zn46—I412 | 98.0 (7) |
C378—N326—C380 | 114.4 (9) | N317ii—Zn46—N323 | 105.3 (8) |
N308—C326—C334 | 117.3 (6) | N317ii—Zn46—I411 | 110.9 (8) |
N310—C326—N308 | 125.1 (6) | N317ii—Zn46—I412 | 108.6 (8) |
N310—C326—C334 | 117.4 (6) | I412—Zn46—I411 | 125.6 (8) |
C395—N331—Zn38 | 121.5 (7) | N312—Zn34—N313 | 102.0 (3) |
C395—N331—Zn48 | 126.0 (9) | N312—Zn34—I308 | 110.6 (3) |
C391—N331—Zn38 | 121.5 (7) | N312—Zn34—I307 | 108.5 (3) |
C391—N331—C395 | 116.9 (8) | N313—Zn34—I308 | 106.3 (3) |
C391—N331—Zn48 | 116.8 (9) | N313—Zn34—I307 | 107.3 (3) |
C8A—O2A—C14A | 117.4 (11) | I307—Zn34—I308 | 120.52 (18) |
N308—C324—C321 | 117.1 (6) | N311i—Zn52—N305 | 102.6 (12) |
N309—C324—N308 | 126.3 (6) | N311i—Zn52—I503 | 121.6 (16) |
N309—C324—C321 | 116.5 (6) | N311i—Zn52—I504 | 94.1 (11) |
N316—C343—C345 | 115.4 (9) | N305—Zn52—I503 | 110.9 (15) |
N315—C343—N316 | 126.2 (8) | N305—Zn52—I504 | 101.6 (13) |
N315—C343—C345 | 118.4 (8) | I503—Zn52—I504 | 122.5 (12) |
C320—C321—C324 | 120.0 (6) | N336—Zn59—N329iv | 91 (3) |
C320—C321—C322 | 118.8 (7) | N336—Zn59—C383iv | 102 (3) |
C322—C321—C324 | 121.2 (7) | N336—Zn59—I518 | 115 (2) |
C12A—O3A—C15A | 118.8 (11) | N336—Zn59—I519 | 98.2 (18) |
C390—N330—Zn38 | 125.4 (8) | N329iv—Zn59—C383iv | 32.0 (11) |
C390—N330—C386 | 117.3 (9) | N329iv—Zn59—I518 | 134 (3) |
C390—N330—Zn48 | 120.7 (10) | N329iv—Zn59—I519 | 92.9 (14) |
C386—N330—Zn38 | 117.3 (7) | I519—Zn59—I518 | 118 (3) |
C386—N330—Zn48 | 121.9 (9) | N306—Zn53—I505 | 101 (4) |
C333—C334—C326 | 121.7 (6) | N306—Zn53—I506 | 123 (4) |
C335—C334—C326 | 120.8 (7) | N307—Zn53—N306 | 89 (4) |
C335—C334—C333 | 117.5 (7) | N307—Zn53—I505 | 100 (4) |
C377—N325—Zn37 | 123.6 (8) | N307—Zn53—I506 | 116 (4) |
C377—N325—Zn47 | 113.9 (9) | I505—Zn53—I506 | 121 (4) |
C373—N325—Zn37 | 118.4 (9) | N335iii—Zn51—N301 | 97.2 (17) |
C373—N325—C377 | 117.9 (11) | N335iii—Zn51—C401iii | 30.9 (7) |
C373—N325—Zn47 | 128.2 (9) | N335iii—Zn51—I501 | 127 (2) |
C349—C345—C343 | 123.7 (8) | N335iii—Zn51—I17 | 87.0 (15) |
C349—C345—C346 | 118.6 (9) | N301—Zn51—C401iii | 112.0 (17) |
C346—C345—C343 | 117.7 (10) | N301—Zn51—I501 | 127.2 (18) |
C328—C327—C325 | 121.0 (7) | N301—Zn51—I17 | 76.2 (14) |
C328—C327—C331 | 118.2 (7) | C401iii—Zn51—I17 | 116.4 (16) |
C331—C327—C325 | 120.7 (7) | I501—Zn51—I17 | 126.4 (17) |
N320—C362—C370 | 118.0 (7) | N324—Zn47—I413 | 115.2 (6) |
N322—C362—N320 | 125.1 (7) | N324—Zn47—I414 | 101.9 (6) |
N322—C362—C370 | 116.7 (7) | N325—Zn47—N324 | 102.5 (6) |
C317—C316—C308 | 121.9 (7) | N325—Zn47—I413 | 114.8 (7) |
C317—C316—C315 | 116.9 (8) | N325—Zn47—I414 | 98.9 (6) |
C315—C316—C308 | 121.2 (8) | I413—Zn47—I414 | 120.9 (6) |
C316—C317—H317 | 119.5 | N323—Zn56—N317ii | 114 (4) |
C316—C317—C318 | 120.9 (8) | N323—Zn56—C366 | 25.8 (14) |
C318—C317—H317 | 119.5 | N323—Zn56—I511 | 118 (3) |
C356—C357—C360 | 121.6 (7) | N323—Zn56—I512 | 107 (3) |
C356—C357—C358 | 117.9 (7) | N317ii—Zn56—C366 | 88 (3) |
C358—C357—C360 | 120.5 (7) | N317ii—Zn56—I511 | 104 (3) |
C340—C339—C342 | 121.1 (8) | N317ii—Zn56—I512 | 96 (2) |
C340—C339—C338 | 117.6 (10) | I511—Zn56—C366 | 130 (2) |
C338—C339—C342 | 121.3 (8) | I512—Zn56—C366 | 111 (2) |
C404—N336—Zn39 | 124.5 (7) | I512—Zn56—I511 | 115 (3) |
C404—N336—Zn49 | 117.6 (7) | N335iii—Zn61—N301 | 77 (2) |
C404—N336—Zn59 | 109.1 (19) | N335iii—Zn61—C401iii | 30.0 (9) |
C408—N336—Zn39 | 117.1 (8) | N335iii—Zn61—I602 | 72 (2) |
C408—N336—C404 | 117.2 (8) | N301—Zn61—I602 | 70.5 (19) |
C408—N336—Zn49 | 124.6 (7) | C401iii—Zn61—N301 | 98 (2) |
C408—N336—Zn59 | 127 (2) | C401iii—Zn61—I602 | 99 (2) |
N316—C344—C352 | 116.3 (8) | I601—Zn61—N301 | 137 (3) |
N314—C344—N316 | 125.8 (8) | I601—Zn61—I602 | 133 (3) |
N314—C344—C352 | 117.8 (7) | O3A—C15A—H15A | 109.5 |
N310—C325—N309 | 124.4 (6) | O3A—C15A—H15B | 109.5 |
N310—C325—C327 | 118.4 (6) | O3A—C15A—H15C | 109.5 |
N309—C325—C327 | 117.2 (6) | H15A—C15A—H15B | 109.5 |
N304—C308—C316 | 116.0 (8) | H15A—C15A—H15C | 109.5 |
N302—C308—N304 | 125.5 (7) | H15B—C15A—H15C | 109.5 |
N302—C308—C316 | 118.5 (7) | C3B—C4B—C5B | 121 (2) |
N304—C307—C309 | 117.0 (8) | C3B—C4B—C7B | 115 (3) |
N303—C307—N304 | 125.2 (8) | C5B—C4B—C7B | 123 (2) |
N303—C307—C309 | 117.7 (7) | C4B—C3B—H3B | 120.4 |
C305—N301—Zn31 | 126.5 (9) | C4B—C3B—C2B | 119 (2) |
C305—N301—Zn41 | 118.9 (9) | C2B—C3B—H3B | 120.4 |
C305—N301—Zn51 | 100.3 (14) | C4B—C5B—C6B | 120 (2) |
C305—N301—Zn61 | 87.1 (17) | C4B—C5B—C13B | 112 (3) |
C301—N301—Zn31 | 115.7 (10) | C6B—C5B—C13B | 128 (3) |
C301—N301—C305 | 117.6 (11) | C8B—O2B—C14B | 120 (4) |
C301—N301—Zn41 | 123.4 (9) | C5B—C6B—H6B | 121.0 |
C301—N301—Zn51 | 137.7 (14) | C1B—C6B—C5B | 118 (2) |
C301—N301—Zn61 | 144.6 (17) | C1B—C6B—H6B | 121.0 |
C371—C370—C362 | 117.9 (7) | C3B—C2B—H2B | 120.6 |
C369—C370—C362 | 124.1 (8) | C3B—C2B—C1B | 119 (2) |
C369—C370—C371 | 118.0 (8) | C1B—C2B—H2B | 120.6 |
N311—C329—H329 | 118.4 | C12B—C7B—C4B | 117 (2) |
N311—C329—C328 | 123.1 (8) | C12B—C7B—C8B | 120.0 |
C328—C329—H329 | 118.4 | C8B—C7B—C4B | 123 (2) |
C405—C406—C398 | 122.7 (8) | C11B—C12B—C7B | 120.0 |
C405—C406—C407 | 118.0 (8) | O3B—C12B—C7B | 115 (3) |
C407—C406—C398 | 119.2 (8) | O3B—C12B—C11B | 125 (3) |
C334—C333—H333 | 120.8 | C12B—C11B—H11B | 120.0 |
C332—C333—C334 | 118.4 (7) | C12B—C11B—C10B | 120.0 |
C332—C333—H333 | 120.8 | C10B—C11B—H11B | 120.0 |
C321—C320—H320 | 120.4 | C11B—C10B—H10B | 120.0 |
C321—C320—C319 | 119.3 (7) | C9B—C10B—C11B | 120.0 |
C319—C320—H320 | 120.4 | C9B—C10B—H10B | 120.0 |
N321—C361—C363 | 118.1 (7) | C10B—C9B—H9B | 120.0 |
N322—C361—N321 | 124.7 (7) | C10B—C9B—C8B | 120.0 |
N322—C361—C363 | 117.1 (7) | C8B—C9B—H9B | 120.0 |
N315—C342—C339 | 117.8 (8) | O2B—C8B—C7B | 114 (3) |
N314—C342—N315 | 125.6 (9) | O2B—C8B—C9B | 126 (3) |
N314—C342—C339 | 116.7 (7) | C9B—C8B—C7B | 120.0 |
C352—C351—H351 | 120.6 | C6B—C1B—C2B | 123 (2) |
C350—C351—C352 | 118.8 (10) | C6B—C1B—H1B | 118.7 |
C350—C351—H351 | 120.6 | C2B—C1B—H1B | 118.7 |
N306—C318—C317 | 121.9 (9) | C5B—C13B—H13C | 109.7 |
N306—C318—H318 | 119.0 | C5B—C13B—H13D | 109.7 |
C317—C318—H318 | 119.0 | H13C—C13B—H13D | 108.2 |
N312—C332—C333 | 123.1 (7) | O1B—C13B—C5B | 110 (2) |
N312—C332—H332 | 118.4 | O1B—C13B—H13C | 109.7 |
C333—C332—H332 | 118.4 | O1B—C13B—H13D | 109.7 |
C13A—O1A—H1AA | 109.5 | C12B—O3B—C15B | 119 (3) |
N320—C360—N321 | 125.8 (7) | C13B—O1B—H1BA | 109.5 |
N320—C360—C357 | 118.8 (7) | O2B—C14B—H14D | 109.5 |
N321—C360—C357 | 115.4 (7) | O2B—C14B—H14E | 109.5 |
C364—C363—C361 | 123.4 (7) | O2B—C14B—H14F | 109.5 |
C364—C363—C367 | 118.4 (8) | H14D—C14B—H14E | 109.5 |
C367—C363—C361 | 118.2 (8) | H14D—C14B—H14F | 109.5 |
N318—C350—C351 | 123.8 (9) | H14E—C14B—H14F | 109.5 |
N318—C350—H350 | 118.1 | O3B—C15B—H15D | 109.5 |
C351—C350—H350 | 118.1 | O3B—C15B—H15E | 109.5 |
C321—C322—H322 | 120.4 | O3B—C15B—H15F | 109.5 |
C323—C322—C321 | 119.2 (7) | H15D—C15B—H15E | 109.5 |
C323—C322—H322 | 120.4 | H15D—C15B—H15F | 109.5 |
C392—C393—C396 | 121.1 (8) | H15E—C15B—H15F | 109.5 |
C394—C393—C396 | 122.2 (8) | H2C—C809—H2D | 108.1 |
C394—C393—C392 | 116.6 (9) | C810—C809—H2C | 109.6 |
N333—C397—N334 | 125.9 (7) | C810—C809—H2D | 109.6 |
N333—C397—C399 | 117.9 (7) | C810—C809—C808 | 110.2 (18) |
N334—C397—C399 | 116.1 (8) | C808—C809—H2C | 109.6 |
N302—C306—N303 | 123.3 (9) | C808—C809—H2D | 109.6 |
N302—C306—C303 | 119.6 (8) | C809—C810—H3C | 109.5 |
N303—C306—C303 | 117.1 (8) | C809—C810—H3D | 109.5 |
C403—C399—C397 | 120.0 (8) | C809—C810—C811 | 110.6 (16) |
C400—C399—C397 | 122.9 (9) | H3C—C810—H3D | 108.1 |
C400—C399—C403 | 117.1 (9) | C811—C810—H3C | 109.5 |
N332—C398—C406 | 117.0 (7) | C811—C810—H3D | 109.5 |
N334—C398—N332 | 125.6 (7) | C810—C811—H7A | 109.7 |
N334—C398—C406 | 117.5 (7) | C810—C811—H7B | 109.7 |
C313—C309—C307 | 122.6 (8) | C810—C811—C812 | 109.7 (16) |
C313—C309—C310 | 117.0 (9) | H7A—C811—H7B | 108.2 |
C310—C309—C307 | 120.2 (10) | C812—C811—H7A | 109.7 |
C327—C328—C329 | 119.0 (7) | C812—C811—H7B | 109.7 |
C327—C328—H328 | 120.5 | C811—C812—H8A | 109.7 |
C329—C328—H328 | 120.5 | C811—C812—H8B | 109.7 |
N319—C355—H355 | 118.9 | H8A—C812—H8B | 108.2 |
C356—C355—N319 | 122.1 (8) | C807—C812—C811 | 110.0 (17) |
C356—C355—H355 | 118.9 | C807—C812—H8A | 109.7 |
N319—C359—H359 | 117.8 | C807—C812—H8B | 109.7 |
N319—C359—C358 | 124.3 (8) | C812—C807—H9C | 109.5 |
C358—C359—H359 | 117.8 | C812—C807—H9D | 109.5 |
N328—C380—N326 | 124.8 (9) | C812—C807—C808 | 110.6 (18) |
N328—C380—C388 | 117.4 (10) | H9C—C807—H9D | 108.1 |
N326—C380—C388 | 117.6 (8) | C808—C807—H9C | 109.5 |
N307—C319—C320 | 121.2 (8) | C808—C807—H9D | 109.5 |
N307—C319—H319 | 119.4 | C809—C808—C807 | 110.3 (17) |
C320—C319—H319 | 119.4 | C809—C808—H10C | 109.6 |
N332—C396—C393 | 115.1 (7) | C809—C808—H10D | 109.6 |
N333—C396—N332 | 125.2 (8) | C807—C808—H10C | 109.6 |
N333—C396—C393 | 119.8 (8) | C807—C808—H10D | 109.6 |
N312—C336—H336 | 118.7 | H10C—C808—H10D | 108.1 |
N312—C336—C335 | 122.6 (8) | H11C—C829—H11D | 108.2 |
C335—C336—H336 | 118.7 | C828—C829—H11C | 109.7 |
C363—C364—H364 | 120.7 | C828—C829—H11D | 109.7 |
C363—C364—C365 | 118.7 (7) | C828—C829—C830 | 109.9 (17) |
C365—C364—H364 | 120.7 | C830—C829—H11C | 109.7 |
N327—C379—N328 | 124.7 (9) | C830—C829—H11D | 109.7 |
N327—C379—C381 | 117.8 (10) | C829—C828—H15G | 109.6 |
N328—C379—C381 | 117.4 (11) | C829—C828—H15H | 109.6 |
C406—C405—H405 | 120.2 | H15G—C828—H15H | 108.1 |
C406—C405—C404 | 119.7 (8) | C827—C828—C829 | 110.2 (16) |
C404—C405—H405 | 120.2 | C827—C828—H15G | 109.6 |
N307—C323—C322 | 123.0 (7) | C827—C828—H15H | 109.6 |
N307—C323—H323 | 118.5 | C828—C827—H17A | 109.2 |
C322—C323—H323 | 118.5 | C828—C827—H17B | 109.2 |
N317—C348—H348 | 119.1 | C828—C827—C826 | 112.2 (16) |
N317—C348—C349 | 121.8 (11) | H17A—C827—H17B | 107.9 |
C349—C348—H348 | 119.1 | C826—C827—H17A | 109.2 |
C357—C356—H356 | 120.1 | C826—C827—H17B | 109.2 |
C355—C356—C357 | 119.9 (8) | C827—C826—H19A | 109.3 |
C355—C356—H356 | 120.1 | C827—C826—H19B | 109.3 |
C334—C335—H335 | 119.8 | C827—C826—C825 | 111.8 (16) |
C336—C335—C334 | 120.4 (8) | H19A—C826—H19B | 107.9 |
C336—C335—H335 | 119.8 | C825—C826—H19A | 109.3 |
C370—C371—H371 | 120.4 | C825—C826—H19B | 109.3 |
C372—C371—C370 | 119.2 (9) | C826—C825—H13E | 109.8 |
C372—C371—H371 | 120.4 | C826—C825—H13F | 109.8 |
N305—C312—H312 | 119.4 | C826—C825—C830 | 109.5 (16) |
N305—C312—C313 | 121.3 (10) | H13E—C825—H13F | 108.2 |
C313—C312—H312 | 119.4 | C830—C825—H13E | 109.8 |
C345—C349—C348 | 120.5 (9) | C830—C825—H13F | 109.8 |
C345—C349—H349 | 119.7 | C829—C830—H22A | 109.5 |
C348—C349—H349 | 119.7 | C829—C830—H22B | 109.5 |
C389—C388—C380 | 122.9 (9) | C825—C830—C829 | 110.9 (16) |
C389—C388—C387 | 116.2 (10) | C825—C830—H22A | 109.5 |
C387—C388—C380 | 120.8 (11) | C825—C830—H22B | 109.5 |
C352—C353—H353 | 120.3 | H22A—C830—H22B | 108.1 |
C352—C353—C354 | 119.4 (9) | H4A—C813—H4B | 108.2 |
C354—C353—H353 | 120.3 | C818—C813—H4A | 109.7 |
C385—C381—C379 | 121.3 (11) | C818—C813—H4B | 109.7 |
C385—C381—C382 | 118.5 (11) | C814—C813—H4A | 109.7 |
C382—C381—C379 | 120.1 (13) | C814—C813—H4B | 109.7 |
Zn39viii—N329—Zn59viii | 37.4 (10) | C814—C813—C818 | 110 (2) |
C383—N329—Zn39viii | 124.4 (11) | C813—C818—H5A | 109.8 |
C383—N329—Zn49viii | 105.0 (11) | C813—C818—H5B | 109.8 |
C383—N329—Zn59viii | 87.0 (13) | C813—C818—C817 | 109.3 (19) |
C384—N329—Zn39viii | 116.3 (12) | H5A—C818—H5B | 108.3 |
C384—N329—C383 | 118.7 (12) | C817—C818—H5A | 109.8 |
C384—N329—Zn49viii | 135.8 (13) | C817—C818—H5B | 109.8 |
C384—N329—Zn59viii | 153.4 (17) | C818—C817—H6C | 110.0 |
N327—C378—C375 | 117.1 (9) | C818—C817—H6D | 110.0 |
N326—C378—N327 | 125.7 (11) | C818—C817—C816 | 108.5 (19) |
N326—C378—C375 | 117.2 (9) | H6C—C817—H6D | 108.4 |
C357—C358—H358 | 120.8 | C816—C817—H6C | 110.0 |
C359—C358—C357 | 118.4 (8) | C816—C817—H6D | 110.0 |
C359—C358—H358 | 120.8 | C817—C816—H12A | 109.8 |
C393—C392—H392 | 120.5 | C817—C816—H12B | 109.8 |
C391—C392—C393 | 119.1 (9) | C817—C816—C815 | 109.2 (19) |
C391—C392—H392 | 120.5 | H12A—C816—H12B | 108.3 |
N318—C354—C353 | 123.1 (10) | C815—C816—H12A | 109.8 |
N318—C354—H354 | 118.4 | C815—C816—H12B | 109.8 |
C353—C354—H354 | 118.4 | C816—C815—H14G | 109.8 |
N324—C372—C371 | 122.1 (9) | C816—C815—H14H | 109.8 |
N324—C372—H372 | 118.9 | H14G—C815—H14H | 108.2 |
C371—C372—H372 | 118.9 | C814—C815—C816 | 109.4 (19) |
C376—C375—C378 | 121.4 (10) | C814—C815—H14G | 109.8 |
C376—C375—C374 | 116.7 (12) | C814—C815—H14H | 109.8 |
C374—C375—C378 | 121.8 (10) | C813—C814—C815 | 110 (2) |
C309—C313—C312 | 121.3 (8) | C813—C814—H16A | 109.7 |
C309—C313—H313 | 119.3 | C813—C814—H16B | 109.7 |
C312—C313—H313 | 119.3 | C815—C814—H16A | 109.7 |
C316—C315—H315 | 120.1 | C815—C814—H16B | 109.7 |
C314—C315—C316 | 119.8 (10) | H16A—C814—H16B | 108.2 |
C314—C315—H315 | 120.1 | H18A—C819—H18B | 107.8 |
C304—C303—C306 | 122.9 (10) | C824—C819—H18A | 109.0 |
C304—C303—C302 | 115.1 (11) | C824—C819—H18B | 109.0 |
C302—C303—C306 | 122.0 (9) | C824—C819—C820 | 113 (2) |
N306—C314—C315 | 122.9 (9) | C820—C819—H18A | 109.0 |
N306—C314—H314 | 118.5 | C820—C819—H18B | 109.0 |
C315—C314—H314 | 118.5 | C819—C824—H1CA | 109.0 |
N323—C365—C364 | 123.3 (8) | C819—C824—H1CB | 109.0 |
N323—C365—H365 | 118.4 | C819—C824—C823 | 113.1 (19) |
C364—C365—H365 | 118.4 | H1CA—C824—H1CB | 107.8 |
N331—C395—H395 | 118.8 | C823—C824—H1CA | 109.0 |
N331—C395—C394 | 122.4 (9) | C823—C824—H1CB | 109.0 |
C394—C395—H395 | 118.8 | C824—C823—H1DA | 109.2 |
N324—C368—H368 | 118.7 | C824—C823—H1DB | 109.2 |
N324—C368—C369 | 122.5 (8) | C824—C823—C822 | 112.1 (19) |
C369—C368—H368 | 118.7 | H1DA—C823—H1DB | 107.9 |
N336—C404—C405 | 122.4 (9) | C822—C823—H1DA | 109.2 |
N336—C404—H404 | 118.8 | C822—C823—H1DB | 109.2 |
C405—C404—H404 | 118.8 | C823—C822—H1EA | 109.4 |
C327—C331—H331 | 120.6 | C823—C822—H1EB | 109.4 |
C330—C331—C327 | 118.7 (8) | H1EA—C822—H1EB | 108.0 |
C330—C331—H331 | 120.6 | C821—C822—C823 | 111.0 (19) |
C393—C394—C395 | 121.4 (9) | C821—C822—H1EA | 109.4 |
C393—C394—H394 | 119.3 | C821—C822—H1EB | 109.4 |
C395—C394—H394 | 119.3 | C822—C821—H1FA | 109.5 |
C339—C340—H340 | 120.5 | C822—C821—H1FB | 109.5 |
C339—C340—C341 | 118.9 (9) | C822—C821—C820 | 110.8 (19) |
C341—C340—H340 | 120.5 | H1FA—C821—H1FB | 108.1 |
C370—C369—C368 | 119.8 (8) | C820—C821—H1FA | 109.5 |
C370—C369—H369 | 120.1 | C820—C821—H1FB | 109.5 |
C368—C369—H369 | 120.1 | C819—C820—C821 | 112.8 (19) |
N313—C337—H337 | 118.5 | C819—C820—H1GA | 109.0 |
N313—C337—C338 | 123.0 (9) | C819—C820—H1GB | 109.0 |
C338—C337—H337 | 118.5 | C821—C820—H1GA | 109.0 |
C8A—C7A—C4A | 121.3 (9) | C821—C820—H1GB | 109.0 |
C8A—C7A—C12A | 118.2 (9) | H1GA—C820—H1GB | 107.8 |
C12A—C7A—C4A | 120.5 (8) | H1HA—C804—H1HB | 108.2 |
N311—C330—C331 | 123.4 (8) | C803—C804—H1HA | 109.8 |
N311—C330—H330 | 118.3 | C803—C804—H1HB | 109.8 |
C331—C330—H330 | 118.3 | C805—C804—H1HA | 109.8 |
C345—C346—H346 | 121.9 | C805—C804—H1HB | 109.8 |
C345—C346—C347 | 116.2 (12) | C805—C804—C803 | 110 (2) |
C347—C346—H346 | 121.9 | C804—C803—H1IA | 109.6 |
N335—C401—H401 | 118.3 | C804—C803—H1IB | 109.6 |
N335—C401—C400 | 123.4 (10) | C804—C803—C802 | 110.1 (17) |
N335—C401—Zn51vii | 56.2 (11) | H1IA—C803—H1IB | 108.2 |
N335—C401—Zn61vii | 73.7 (18) | C802—C803—H1IA | 109.6 |
C400—C401—H401 | 118.3 | C802—C803—H1IB | 109.6 |
C400—C401—Zn51vii | 174.3 (13) | C803—C802—H1JA | 109.7 |
C400—C401—Zn61vii | 162.2 (19) | C803—C802—H1JB | 109.7 |
Zn51vii—C401—H401 | 62.4 | H1JA—C802—H1JB | 108.2 |
Zn51vii—C401—Zn61vii | 17.6 (14) | C801—C802—C803 | 110.0 (18) |
Zn61vii—C401—H401 | 44.9 | C801—C802—H1JA | 109.7 |
C339—C338—H338 | 120.1 | C801—C802—H1JB | 109.7 |
C337—C338—C339 | 119.8 (9) | C802—C801—H1KA | 109.6 |
C337—C338—H338 | 120.1 | C802—C801—H1KB | 109.6 |
C381—C385—H385 | 120.3 | H1KA—C801—H1KB | 108.2 |
C381—C385—C384 | 119.5 (14) | C806—C801—C802 | 110.1 (17) |
C384—C385—H385 | 120.3 | C806—C801—H1KA | 109.6 |
N323—C366—H366 | 117.5 | C806—C801—H1KB | 109.6 |
N323—C366—C367 | 125.0 (9) | C801—C806—H1LA | 109.0 |
N323—C366—Zn56 | 33.5 (18) | C801—C806—H1LB | 109.0 |
C367—C366—H366 | 117.5 | H1LA—C806—H1LB | 107.8 |
C367—C366—Zn56 | 157.1 (17) | C805—C806—C801 | 113.0 (18) |
Zn56—C366—H366 | 84.6 | C805—C806—H1LA | 109.0 |
N313—C341—C340 | 123.1 (9) | C805—C806—H1LB | 109.0 |
N313—C341—H341 | 118.5 | C804—C805—H1MA | 108.7 |
C340—C341—H341 | 118.5 | C804—C805—H1MB | 108.7 |
C399—C403—H403 | 119.5 | C806—C805—C804 | 114.4 (18) |
C399—C403—C402 | 121.0 (10) | C806—C805—H1MA | 108.7 |
C402—C403—H403 | 119.5 | C806—C805—H1MB | 108.7 |
N330—C390—H390 | 118.7 | H1MA—C805—H1MB | 107.6 |
| | | |
Zn33—N306—C318—C317 | −171.6 (6) | C353—C352—C344—N316 | −3.1 (11) |
Zn33—N306—C314—C315 | 173.3 (8) | C353—C352—C344—N314 | 174.3 (8) |
Zn33—N307—C319—C320 | 175.9 (8) | C353—C352—C351—C350 | −1.0 (12) |
Zn33—N307—C323—C322 | −177.7 (8) | C381—C385—C384—N329 | 0.7 (18) |
Zn35—N318—C350—C351 | −172.2 (6) | N329—C383—C382—C381 | 0 (2) |
Zn35—N318—C354—C353 | 173.5 (8) | C378—N327—C379—N328 | 1.0 (14) |
Zn35—N319—C355—C356 | −174.4 (8) | C378—N327—C379—C381 | 177.3 (9) |
Zn35—N319—C359—C358 | 174.4 (9) | C378—N326—C380—N328 | −1.4 (15) |
Zn44—N312—C332—C333 | 178.9 (8) | C378—N326—C380—C388 | −177.0 (9) |
Zn44—N312—C336—C335 | −178.6 (9) | C378—C375—C376—C377 | 178.4 (14) |
Zn44—N313—C337—C338 | −175.7 (9) | C378—C375—C374—C373 | −177.9 (14) |
Zn44—N313—C341—C340 | 178.2 (9) | C358—C357—C360—N320 | −1.7 (14) |
Zn32v—N311—C329—C328 | −175.5 (8) | C358—C357—C360—N321 | 178.1 (9) |
Zn32v—N311—C330—C331 | 176.1 (10) | C358—C357—C356—C355 | −1.1 (16) |
Zn32—N305—C312—C313 | −176.5 (8) | C392—C393—C396—N332 | 178.6 (10) |
Zn32—N305—C311—C310 | 179.2 (13) | C392—C393—C396—N333 | −2.7 (15) |
Zn36—N323—C365—C364 | 168.7 (9) | C392—C393—C394—C395 | 2.3 (17) |
Zn36—N323—C366—C367 | −171.9 (13) | C354—N318—C350—C351 | 4.7 (13) |
Zn36vi—N317—C348—C349 | 170.6 (6) | C372—N324—C368—C369 | −1.2 (16) |
Zn36vi—N317—C347—C346 | −172.1 (11) | C375—C376—C377—N325 | 0 (3) |
Zn38—N331—C395—C394 | −177.2 (9) | C313—C309—C310—C311 | −1 (2) |
Zn38—N331—C391—C392 | 178.3 (10) | C315—C316—C317—C318 | −1.3 (12) |
Zn38—N330—C390—C389 | −178.9 (9) | C315—C316—C308—N304 | 164.4 (8) |
Zn38—N330—C386—C387 | 177.5 (17) | C315—C316—C308—N302 | −16.4 (11) |
Zn37—N324—C372—C371 | −179.0 (9) | C303—C304—C305—N301 | 3 (3) |
Zn37—N324—C368—C369 | 179.7 (8) | C314—N306—C318—C317 | 1.0 (12) |
Zn37—N325—C377—C376 | −173.9 (13) | C365—N323—C366—C367 | −1 (2) |
Zn37—N325—C373—C374 | 174.7 (13) | C365—N323—C366—Zn56 | −169 (2) |
Zn31vii—N335—C401—C400 | −178.4 (9) | C365—N323—Zn56—N317ii | 167.4 (11) |
Zn31vii—N335—C402—C403 | −180 (100) | C365—N323—Zn56—C366 | 169 (2) |
Zn31—N301—C305—C304 | 172.4 (14) | C365—N323—Zn56—I511 | 44 (4) |
Zn31—N301—C301—C302 | −175.1 (15) | C365—N323—Zn56—I512 | −87 (2) |
Zn39—N336—C404—C405 | 164.0 (9) | C395—N331—C391—C392 | 0.4 (19) |
Zn39—N336—C408—C407 | −166.3 (15) | C368—N324—C372—C371 | 1.9 (17) |
Zn39viii—N329—C383—C382 | −171.7 (11) | C404—N336—C408—C407 | 2 (3) |
Zn39viii—N329—C384—C385 | 172.0 (9) | C331—C327—C325—N310 | −7.6 (15) |
N308—C326—C334—C333 | −13.7 (13) | C331—C327—C325—N309 | 173.0 (10) |
N308—C326—C334—C335 | 164.3 (9) | C331—C327—C328—C329 | 0.7 (15) |
N308—C324—C321—C320 | −174.7 (9) | C394—C393—C396—N332 | −0.5 (15) |
N308—C324—C321—C322 | 4.6 (13) | C394—C393—C396—N333 | 178.2 (10) |
N316—C343—C345—C349 | −1.5 (11) | C394—C393—C392—C391 | −1.3 (18) |
N316—C343—C345—C346 | 178.7 (9) | C340—C339—C342—N315 | 158.8 (9) |
N310—C326—C334—C333 | 171.0 (8) | C340—C339—C342—N314 | −21.0 (12) |
N310—C326—C334—C335 | −11.0 (13) | C340—C339—C338—C337 | −0.4 (16) |
N309—C324—C321—C320 | 2.1 (13) | C369—C370—C371—C372 | 0.2 (16) |
N309—C324—C321—C322 | −178.5 (8) | C337—N313—C341—C340 | −1.9 (16) |
N304—C307—C309—C313 | −23.6 (12) | C7A—C8A—C9A—C10A | −4 (2) |
N304—C307—C309—C310 | 151.4 (11) | C7A—C4A—C5A—C6A | 178.1 (7) |
N315—C343—C345—C349 | −178.5 (8) | C7A—C4A—C5A—C13A | −0.8 (10) |
N315—C343—C345—C346 | 1.7 (12) | C7A—C12A—C11A—C10A | 0 (2) |
N320—C362—C370—C371 | 173.2 (9) | C330—N311—C329—C328 | 1.0 (16) |
N320—C362—C370—C369 | −8.5 (15) | C346—C345—C349—C348 | 3.5 (13) |
N312—C336—C335—C334 | −0.8 (18) | C401—N335—C402—C403 | 2.7 (18) |
N311—C329—C328—C327 | −1.2 (16) | C338—C339—C342—N315 | −23.1 (12) |
N313—C337—C338—C339 | −3.3 (17) | C338—C339—C342—N314 | 157.1 (8) |
N321—C361—C363—C364 | −10.2 (16) | C338—C339—C340—C341 | 2.7 (16) |
N321—C361—C363—C367 | 167.3 (11) | C385—C381—C382—C383 | 1 (2) |
N324—C368—C369—C370 | 0.1 (17) | C366—N323—C365—C364 | −1.8 (18) |
N305—C312—C313—C309 | −0.7 (16) | C366—N323—Zn56—N317ii | −1 (3) |
N305—C311—C310—C309 | −3 (2) | C366—N323—Zn56—I511 | −124 (3) |
N322—C362—C370—C371 | −10.4 (13) | C366—N323—Zn56—I512 | 104 (3) |
N322—C362—C370—C369 | 167.9 (10) | C341—N313—C337—C338 | 4.4 (16) |
N322—C361—C363—C364 | 172.0 (10) | C403—C399—C400—C401 | 2.3 (17) |
N322—C361—C363—C367 | −10.5 (16) | C390—N330—C386—C387 | −4 (3) |
N319—C355—C356—C357 | −1.9 (17) | C389—C388—C387—C386 | 1 (3) |
N319—C359—C358—C357 | 1.7 (18) | C400—C399—C403—C402 | −0.7 (18) |
N333—C397—C399—C403 | 177.7 (10) | C402—N335—C401—C400 | −1.0 (18) |
N333—C397—C399—C400 | −4.3 (15) | C402—N335—C401—Zn51vii | 172.2 (15) |
N302—C306—C303—C304 | 16.8 (16) | C402—N335—C401—Zn61vii | 173.6 (18) |
N302—C306—C303—C302 | −163.2 (12) | C367—C363—C364—C365 | 2.3 (17) |
N323—C366—C367—C363 | 5 (3) | C407—C406—C398—N332 | 176.6 (11) |
N317—C348—C349—C345 | −1.5 (13) | C407—C406—C398—N334 | −1.7 (16) |
N334—C397—C399—C403 | −6.1 (14) | C407—C406—C405—C404 | −1.7 (17) |
N334—C397—C399—C400 | 171.9 (10) | C391—N331—C395—C394 | 0.6 (17) |
N303—C307—C309—C313 | 157.0 (9) | C8A—C7A—C4A—C3A | −72.5 (12) |
N303—C307—C309—C310 | −28.0 (14) | C8A—C7A—C4A—C5A | 109.4 (10) |
N303—C306—C303—C304 | −163.5 (12) | C8A—C7A—C12A—O3A | 179.7 (11) |
N303—C306—C303—C302 | 16.6 (16) | C8A—C7A—C12A—C11A | 0.1 (19) |
N327—C379—C381—C385 | −164.1 (10) | C8A—C9A—C10A—C11A | 4 (2) |
N327—C379—C381—C382 | 18.4 (15) | C347—N317—C348—C349 | 0.6 (14) |
N327—C378—C375—C376 | −16.0 (18) | C1A—C2A—C3A—C4A | 0.0 |
N327—C378—C375—C374 | 164.1 (12) | C2A—C1A—C6A—C5A | 0.0 |
N328—C380—C388—C389 | 15.5 (16) | C2A—C3A—C4A—C7A | −178.2 (7) |
N328—C380—C388—C387 | −160.3 (14) | C2A—C3A—C4A—C5A | 0.0 |
N328—C379—C381—C385 | 12.5 (14) | C3A—C4A—C5A—C6A | 0.0 |
N328—C379—C381—C382 | −165.1 (11) | C3A—C4A—C5A—C13A | −178.9 (10) |
C352—C351—C350—N318 | −2.6 (12) | C4A—C7A—C8A—O2A | −2.2 (16) |
C352—C353—C354—N318 | −0.2 (16) | C4A—C7A—C8A—C9A | 179.5 (11) |
N335—C401—C400—C399 | −1.6 (19) | C4A—C7A—C12A—O3A | 2.0 (17) |
N326—C380—C388—C389 | −168.5 (11) | C4A—C7A—C12A—C11A | −177.6 (11) |
N326—C380—C388—C387 | 15.7 (19) | C4A—C5A—C6A—C1A | 0.0 |
N326—C378—C375—C376 | 164.6 (12) | C4A—C5A—C13A—O1A | −160.1 (9) |
N326—C378—C375—C374 | −15.2 (18) | C6A—C1A—C2A—C3A | 0.0 |
C326—N308—C324—N309 | −0.1 (12) | C6A—C5A—C13A—O1A | 21.0 (16) |
C326—N308—C324—C321 | 176.4 (7) | C12A—C7A—C8A—O2A | −179.8 (11) |
C326—N310—C325—N309 | −1.3 (13) | C12A—C7A—C8A—C9A | 1.8 (19) |
C326—N310—C325—C327 | 179.4 (8) | C12A—C7A—C4A—C3A | 105.1 (11) |
C326—C334—C333—C332 | 176.9 (8) | C12A—C7A—C4A—C5A | −73.0 (12) |
C326—C334—C335—C336 | −176.6 (10) | C12A—C11A—C10A—C9A | −3 (2) |
N331—C395—C394—C393 | −2.0 (19) | C304—C303—C302—C301 | 0 (2) |
O2A—C8A—C9A—C10A | 177.7 (13) | C383—N329—C384—C385 | 0.5 (19) |
C324—N308—C326—N310 | 2.4 (12) | C376—C375—C374—C373 | 2 (2) |
C324—N308—C326—C334 | −172.5 (7) | C305—N301—C301—C302 | −1 (3) |
C324—N309—C325—N310 | 3.3 (13) | C377—N325—C373—C374 | −1 (2) |
C324—N309—C325—C327 | −177.4 (8) | C373—N325—C377—C376 | 1 (2) |
C324—C321—C320—C319 | 177.2 (9) | C311—N305—C312—C313 | −3.4 (16) |
C324—C321—C322—C323 | −178.9 (9) | C384—N329—C383—C382 | −1 (2) |
C343—N316—C344—N314 | 0.1 (10) | C384—N329—C383—Zn59viii | 173 (2) |
C343—N316—C344—C352 | 177.3 (6) | C408—N336—C404—C405 | −3 (2) |
C343—N315—C342—N314 | −1.2 (11) | C310—C309—C313—C312 | 2.7 (16) |
C343—N315—C342—C339 | 179.0 (7) | C382—C381—C385—C384 | −1.4 (17) |
C343—C345—C349—C348 | −176.2 (8) | C301—N301—C305—C304 | −1 (3) |
C343—C345—C346—C347 | 175.2 (10) | C374—C375—C376—C377 | −2 (2) |
C321—C320—C319—N307 | 2.4 (17) | C302—C303—C304—C305 | −2 (2) |
C321—C322—C323—N307 | 1.2 (16) | C14A—O2A—C8A—C7A | −174.5 (11) |
O3A—C12A—C11A—C10A | −179.3 (13) | C14A—O2A—C8A—C9A | 3.8 (18) |
N330—C390—C389—C388 | 0 (2) | C13A—C5A—C6A—C1A | 178.9 (10) |
C334—C333—C332—N312 | 0.0 (15) | C387—C388—C389—C390 | −2 (2) |
N325—C373—C374—C375 | −1 (3) | C386—N330—C390—C389 | 3 (2) |
C345—C346—C347—N317 | 4 (2) | Zn43—N306—C318—C317 | −172.7 (6) |
C327—C331—C330—N311 | 0 (2) | Zn43—N306—C314—C315 | 174.0 (8) |
C362—N320—C360—N321 | −4.6 (14) | Zn43—N307—C319—C320 | 173.4 (9) |
C362—N320—C360—C357 | 175.2 (8) | Zn43—N307—C323—C322 | −175.1 (9) |
C362—N322—C361—N321 | −2.2 (14) | Zn42v—N311—C329—C328 | −171.3 (8) |
C362—N322—C361—C363 | 175.5 (9) | Zn42v—N311—C330—C331 | 172.6 (11) |
C362—C370—C371—C372 | 178.6 (10) | Zn42—N305—C312—C313 | −178.3 (10) |
C362—C370—C369—C368 | −177.8 (10) | Zn42—N305—C311—C310 | 180.0 (14) |
C316—C317—C318—N306 | −0.4 (12) | Zn45—N318—C350—C351 | −170.2 (7) |
C316—C315—C314—N306 | −1.9 (15) | Zn45—N318—C354—C353 | 172.1 (9) |
C317—C316—C308—N304 | −12.9 (10) | Zn45—N319—C355—C356 | −168.6 (9) |
C317—C316—C308—N302 | 166.4 (7) | Zn45—N319—C359—C358 | 169.2 (10) |
C317—C316—C315—C314 | 2.4 (13) | Zn41vii—N335—C401—C400 | −178.1 (10) |
C339—C340—C341—N313 | −1.7 (18) | Zn41vii—N335—C402—C403 | 179.7 (10) |
C344—N316—C343—N315 | 1.1 (10) | Zn41—N301—C305—C304 | −179.3 (15) |
C344—N316—C343—C345 | −175.7 (6) | Zn41—N301—C301—C302 | 177.2 (14) |
C344—N314—C342—N315 | 2.2 (11) | Zn48—N331—C395—C394 | −174.0 (10) |
C344—N314—C342—C339 | −178.0 (6) | Zn48—N331—C391—C392 | 175.5 (12) |
C344—C352—C351—C350 | 178.5 (7) | Zn48—N330—C390—C389 | 178.2 (11) |
C344—C352—C353—C354 | −177.2 (8) | Zn48—N330—C386—C387 | −179.5 (17) |
C325—N310—C326—N308 | −1.8 (13) | Zn49—N336—C404—C405 | −174.4 (9) |
C325—N310—C326—C334 | 173.1 (8) | Zn49—N336—C408—C407 | 172.5 (15) |
C325—N309—C324—N308 | −2.5 (13) | Zn49viii—N329—C383—C382 | −173.9 (13) |
C325—N309—C324—C321 | −179.0 (8) | Zn49viii—N329—C384—C385 | 170.8 (9) |
C325—C327—C328—C329 | −178.0 (9) | Zn46—N323—C365—C364 | 179.7 (10) |
C325—C327—C331—C330 | 178.6 (11) | Zn46—N323—C366—C367 | 177.4 (15) |
C308—N304—C307—N303 | 3.9 (11) | Zn46vi—N317—C348—C349 | 169.4 (8) |
C308—N304—C307—C309 | −175.5 (7) | Zn46vi—N317—C347—C346 | −172.5 (12) |
C308—N302—C306—N303 | 1.6 (12) | Zn34—N312—C332—C333 | −179.5 (7) |
C308—N302—C306—C303 | −178.6 (8) | Zn34—N312—C336—C335 | 180 (100) |
C308—C316—C317—C318 | 176.1 (7) | Zn34—N313—C337—C338 | −176.4 (9) |
C308—C316—C315—C314 | −175.0 (8) | Zn34—N313—C341—C340 | 178.9 (9) |
C307—N304—C308—N302 | −4.3 (11) | Zn52v—N311—C329—C328 | 170.9 (11) |
C307—N304—C308—C316 | 174.9 (6) | Zn52v—N311—C330—C331 | −167.3 (13) |
C307—N303—C306—N302 | −2.0 (13) | Zn52—N305—C312—C313 | 177.2 (17) |
C307—N303—C306—C303 | 178.2 (8) | Zn52—N305—C311—C310 | −174.9 (17) |
C307—C309—C313—C312 | 177.8 (9) | Zn59—N336—C404—C405 | −156.5 (15) |
C307—C309—C310—C311 | −176.0 (12) | Zn59—N336—C408—C407 | 149.7 (17) |
N301—C301—C302—C303 | 1 (3) | Zn59viii—N329—C383—C382 | −174 (2) |
C370—C371—C372—N324 | −1.4 (18) | Zn59viii—N329—C384—C385 | 164 (4) |
C329—N311—C330—C331 | −0.3 (19) | Zn53—N306—C318—C317 | −173 (3) |
C406—C405—C404—N336 | 3.1 (18) | Zn53—N306—C314—C315 | 173 (3) |
C406—C407—C408—N336 | 0 (3) | Zn53—N307—C319—C320 | 158 (3) |
C333—C334—C335—C336 | 1.5 (16) | Zn53—N307—C323—C322 | −161 (3) |
C320—C321—C322—C323 | 0.4 (15) | Zn51vii—N335—C401—C400 | −173.2 (15) |
C361—N321—C360—N320 | 5.8 (14) | Zn51vii—N335—C402—C403 | 168 (2) |
C361—N321—C360—C357 | −173.9 (8) | Zn51—N301—C305—C304 | −162 (2) |
C361—N322—C362—N320 | 3.7 (14) | Zn51—N301—C301—C302 | 150 (2) |
C361—N322—C362—C370 | −172.5 (8) | Zn47—N324—C372—C371 | 178.1 (10) |
C361—C363—C364—C365 | 179.8 (10) | Zn47—N324—C368—C369 | −177.9 (9) |
C361—C363—C367—C366 | 177.4 (13) | Zn47—N325—C377—C376 | 179.1 (15) |
C342—N315—C343—N316 | −0.6 (11) | Zn47—N325—C373—C374 | −178.1 (13) |
C342—N315—C343—C345 | 176.2 (6) | Zn56—N323—C365—C364 | −171.1 (19) |
C342—N314—C344—N316 | −1.6 (10) | Zn56—N323—C366—C367 | 168 (2) |
C342—N314—C344—C352 | −178.8 (6) | Zn56vi—N317—C348—C349 | 151 (3) |
C342—C339—C340—C341 | −179.1 (9) | Zn56vi—N317—C347—C346 | −160 (2) |
C342—C339—C338—C337 | −178.6 (9) | Zn56—C366—C367—C363 | 22 (5) |
C351—C352—C344—N316 | 177.3 (7) | Zn61vii—N335—C401—C400 | −174.6 (19) |
C351—C352—C344—N314 | −5.2 (10) | Zn61vii—N335—C402—C403 | 160 (6) |
C351—C352—C353—C354 | 2.3 (13) | Zn61—N301—C305—C304 | −155 (2) |
C318—N306—C314—C315 | 0.2 (13) | Zn61—N301—C301—C302 | 129 (3) |
C332—N312—C336—C335 | −0.4 (16) | Zn61vii—C401—C400—C399 | −164 (5) |
C360—N320—C362—N322 | −0.5 (14) | C15A—O3A—C12A—C7A | −175.4 (14) |
C360—N320—C362—C370 | 175.5 (8) | C15A—O3A—C12A—C11A | 4 (2) |
C360—N321—C361—N322 | −2.2 (14) | C4B—C3B—C2B—C1B | 0.3 (19) |
C360—N321—C361—C363 | −179.8 (9) | C4B—C5B—C6B—C1B | 0 (3) |
C360—C357—C356—C355 | 178.1 (10) | C4B—C5B—C13B—O1B | 142 (4) |
C360—C357—C358—C359 | −178.0 (10) | C4B—C7B—C12B—C11B | 178 (2) |
C363—C364—C365—N323 | 1.2 (17) | C4B—C7B—C12B—O3B | 2 (3) |
C350—N318—C354—C353 | −3.2 (14) | C4B—C7B—C8B—O2B | 2 (3) |
C322—C321—C320—C319 | −2.1 (15) | C4B—C7B—C8B—C9B | −178 (3) |
C393—C392—C391—N331 | 0 (2) | C3B—C4B—C5B—C6B | −1 (3) |
C397—N333—C396—N332 | −2.2 (14) | C3B—C4B—C5B—C13B | 178 (3) |
C397—N333—C396—C393 | 179.3 (9) | C3B—C4B—C7B—C12B | 74 (2) |
C397—N334—C398—N332 | −3.3 (14) | C3B—C4B—C7B—C8B | −107 (2) |
C397—N334—C398—C406 | 174.9 (8) | C3B—C2B—C1B—C6B | −1 (3) |
C397—C399—C403—C402 | 177.4 (11) | C5B—C4B—C3B—C2B | 1 (2) |
C397—C399—C400—C401 | −175.7 (10) | C5B—C4B—C7B—C12B | −109 (2) |
C306—N302—C308—N304 | 1.8 (11) | C5B—C4B—C7B—C8B | 70 (3) |
C306—N302—C308—C316 | −177.4 (7) | C5B—C6B—C1B—C2B | 1 (3) |
C306—N303—C307—N304 | −0.9 (13) | C6B—C5B—C13B—O1B | −39 (5) |
C306—N303—C307—C309 | 178.4 (8) | C7B—C4B—C3B—C2B | 177 (2) |
C306—C303—C304—C305 | 178.4 (15) | C7B—C4B—C5B—C6B | −177 (2) |
C306—C303—C302—C301 | 179.7 (15) | C7B—C4B—C5B—C13B | 1 (3) |
C399—C403—C402—N335 | −2 (2) | C7B—C12B—C11B—C10B | 0.0 |
C398—N332—C396—N333 | 3.6 (14) | C7B—C12B—O3B—C15B | 175 (5) |
C398—N332—C396—C393 | −177.9 (8) | C12B—C7B—C8B—O2B | −179 (2) |
C398—N334—C397—N333 | 4.9 (14) | C12B—C7B—C8B—C9B | 0.0 |
C398—N334—C397—C399 | −170.9 (8) | C12B—C11B—C10B—C9B | 0.0 |
C398—C406—C405—C404 | 177.2 (10) | C11B—C12B—O3B—C15B | −1 (6) |
C398—C406—C407—C408 | −178.5 (14) | C11B—C10B—C9B—C8B | 0.0 |
C328—C327—C325—N310 | 171.1 (9) | C10B—C9B—C8B—O2B | 179 (3) |
C328—C327—C325—N309 | −8.3 (14) | C10B—C9B—C8B—C7B | 0.0 |
C328—C327—C331—C330 | −0.1 (18) | C8B—C7B—C12B—C11B | 0.0 |
C355—N319—C359—C358 | −4.6 (16) | C8B—C7B—C12B—O3B | −176 (2) |
C359—N319—C355—C356 | 4.7 (16) | C13B—C5B—C6B—C1B | −179 (3) |
C380—N328—C379—N327 | 2.0 (14) | O3B—C12B—C11B—C10B | 176 (2) |
C380—N328—C379—C381 | −174.3 (9) | C14B—O2B—C8B—C7B | 169 (3) |
C380—N326—C378—N327 | 4.9 (16) | C14B—O2B—C8B—C9B | −10 (4) |
C380—N326—C378—C375 | −175.8 (9) | C809—C810—C811—C812 | 59 (3) |
C380—C388—C389—C390 | −178.5 (12) | C810—C809—C808—C807 | 57 (4) |
C380—C388—C387—C386 | 177.3 (17) | C810—C811—C812—C807 | −58 (3) |
C319—N307—C323—C322 | −1.0 (16) | C811—C812—C807—C808 | 58 (4) |
C396—N332—C398—N334 | −0.6 (14) | C812—C807—C808—C809 | −58 (4) |
C396—N332—C398—C406 | −178.8 (8) | C808—C809—C810—C811 | −58 (3) |
C396—N333—C397—N334 | −2.4 (14) | C829—C828—C827—C826 | 55 (3) |
C396—N333—C397—C399 | 173.4 (8) | C828—C829—C830—C825 | 60 (3) |
C396—C393—C392—C391 | 179.6 (11) | C828—C827—C826—C825 | −55 (3) |
C396—C393—C394—C395 | −178.6 (10) | C827—C826—C825—C830 | 55 (3) |
C336—N312—C332—C333 | 0.7 (15) | C826—C825—C830—C829 | −58 (3) |
C364—C363—C367—C366 | −5 (2) | C830—C829—C828—C827 | −57 (3) |
C379—N327—C378—N326 | −4.8 (15) | C813—C818—C817—C816 | 61 (4) |
C379—N327—C378—C375 | 175.9 (9) | C818—C813—C814—C815 | 59 (5) |
C379—N328—C380—N326 | −1.8 (15) | C818—C817—C816—C815 | −62 (4) |
C379—N328—C380—C388 | 173.8 (9) | C817—C816—C815—C814 | 61 (4) |
C379—C381—C385—C384 | −179.0 (10) | C816—C815—C814—C813 | −59 (4) |
C379—C381—C382—C383 | 178.6 (12) | C814—C813—C818—C817 | −60 (5) |
C405—C406—C398—N332 | −2.3 (15) | C819—C824—C823—C822 | −51 (5) |
C405—C406—C398—N334 | 179.4 (10) | C824—C819—C820—C821 | −51 (5) |
C405—C406—C407—C408 | 0 (2) | C824—C823—C822—C821 | 55 (5) |
C323—N307—C319—C320 | −0.8 (16) | C823—C822—C821—C820 | −56 (4) |
C348—N317—C347—C346 | −2.0 (19) | C822—C821—C820—C819 | 54 (5) |
C356—C357—C360—N320 | 179.1 (9) | C820—C819—C824—C823 | 49 (5) |
C356—C357—C360—N321 | −1.2 (14) | C804—C803—C802—C801 | 63 (4) |
C356—C357—C358—C359 | 1.3 (16) | C803—C804—C805—C806 | 52 (5) |
C335—C334—C333—C332 | −1.2 (14) | C803—C802—C801—C806 | −58 (4) |
C371—C370—C369—C368 | 0.5 (16) | C802—C801—C806—C805 | 51 (4) |
C312—N305—C311—C310 | 6 (2) | C801—C806—C805—C804 | −49 (5) |
C349—C345—C346—C347 | −4.5 (16) | C805—C804—C803—C802 | −58 (4) |
C388—C387—C386—N330 | 2 (3) | | |
Symmetry codes: (i) x, −y+2, z+1/2; (ii) x, −y+1, z+1/2; (iii) x−1/2, −y+1/2, z−1/2; (iv) x, −y, z+1/2; (v) x, −y+2, z−1/2; (vi) x, −y+1, z−1/2; (vii) x+1/2, −y+1/2, z+1/2; (viii) x, −y, z−1/2. |
(2',6'-dimethoxy-[1,1'-biphenyl]-2-yl)methanol (absorbed in crystalline sponge) (25_1_96a)
top Crystal data top C108H72I18N36Zn9·0.771(C15H16O3) | F(000) = 18370 |
Mr = 4934.99 | Dx = 1.356 Mg m−3 |
Monoclinic, C2/c | Cu Kα radiation, λ = 1.54184 Å |
a = 78.8715 (10) Å | Cell parameters from 39883 reflections |
b = 14.9502 (1) Å | θ = 2.1–74.1° |
c = 41.6531 (4) Å | µ = 19.31 mm−1 |
β = 100.102 (1)° | T = 100 K |
V = 48353.6 (8) Å3 | Block, light yellow |
Z = 8 | 0.21 × 0.19 × 0.08 mm |
Data collection top Rigaku 007HF equipped with Varimax confocal mirrors and a UG2 goniometer and HyPix 6000HE detector diffractometer | 43958 independent reflections |
Radiation source: Rotating anode, Rigaku 007 HF | 32869 reflections with I > 2σ(I) |
Varimax focusing mirrors monochromator | Rint = 0.050 |
Detector resolution: 10 pixels mm-1 | θmax = 68.3°, θmin = 2.2° |
profile data from ω–scans | h = −94→94 |
Absorption correction: analytical CrysAlisPro 1.171.41.89a (Rigaku Oxford Diffraction, 2020) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. | k = −17→18 |
Tmin = 0.076, Tmax = 0.327 | l = −50→50 |
157610 measured reflections | |
Refinement top Refinement on F2 | Primary atom site location: dual |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.094 | H-atom parameters constrained |
wR(F2) = 0.304 | w = 1/[σ2(Fo2) + (0.156P)2 + 853.9998P] where P = (Fo2 + 2Fc2)/3 |
S = 1.06 | (Δ/σ)max = 0.004 |
43958 reflections | Δρmax = 1.77 e Å−3 |
1925 parameters | Δρmin = −1.21 e Å−3 |
254 restraints | |
Special details top Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. |
Refinement. All non-hydrogen atoms for framework and guest molecules were resolved from the electron difference map (EDM). During initial structure refinement, the isotropic Uij values of the guest atoms were fixed at 0.08 and the linked occupancy allowed to refine freely. The molecular occupancy for each guest molecule was then fixed for all subsequent refinements. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
I302 | 0.58664 (3) | 0.00260 (5) | 0.26067 (3) | 0.0690 (5) | 0.922 (5) |
I308 | 0.44134 (3) | 0.53677 (11) | 0.65842 (4) | 0.0715 (7) | 0.820 (11) |
I309 | 0.45146 (9) | 1.3910 (6) | 0.7829 (2) | 0.0800 (14) | 0.5145 |
I303 | 0.60175 (3) | 0.97455 (13) | 0.40910 (4) | 0.0634 (6) | 0.789 (12) |
I307 | 0.44129 (3) | 0.53337 (14) | 0.55283 (3) | 0.0784 (7) | 0.820 (11) |
I305 | 0.62122 (5) | 0.1020 (3) | 0.60015 (11) | 0.0702 (7) | 0.5494 |
I304 | 0.60630 (3) | 0.89472 (10) | 0.51257 (4) | 0.0776 (8) | 0.789 (12) |
I310 | 0.39739 (7) | 1.4653 (4) | 0.73128 (15) | 0.0781 (11) | 0.5145 |
I301 | 0.63475 (2) | 0.15942 (12) | 0.25617 (4) | 0.0895 (4) | 0.922 (5) |
I318 | 0.25372 (13) | 0.0212 (5) | 0.6042 (3) | 0.0886 (15) | 0.6091 |
I306 | 0.56717 (7) | −0.0020 (3) | 0.56902 (13) | 0.0753 (8) | 0.5494 |
I312 | 0.41984 (8) | 0.5074 (3) | 0.94419 (14) | 0.0904 (11) | 0.5678 |
I317 | 0.30188 (7) | 0.1720 (7) | 0.5935 (2) | 0.0881 (15) | 0.6091 |
I311 | 0.46641 (6) | 0.6705 (4) | 0.93130 (13) | 0.0918 (11) | 0.5678 |
I313 | 0.27006 (2) | 0.99249 (7) | 0.74549 (4) | 0.0841 (6) | 0.798 (4) |
I314 | 0.27150 (2) | 0.92466 (9) | 0.84955 (4) | 0.0946 (5) | 0.798 (4) |
Zn31 | 0.60348 (2) | 0.14845 (10) | 0.26163 (3) | 0.0611 (4) | |
Zn35 | 0.42149 (12) | 1.3555 (6) | 0.7523 (2) | 0.0670 (6) | 0.5145 |
Zn34 | 0.45271 (2) | 0.59455 (9) | 0.60913 (4) | 0.0648 (4) | |
Zn36 | 0.43610 (11) | 0.6530 (9) | 0.9419 (4) | 0.0693 (11) | 0.5678 |
I315 | 0.28132 (5) | 0.1094 (2) | 0.94241 (6) | 0.1247 (12) | 0.658 (7) |
Zn39 | 0.27116 (10) | 0.1635 (6) | 0.60373 (16) | 0.065 (3) | 0.6091 |
Zn33 | 0.58955 (7) | 0.1203 (4) | 0.57634 (15) | 0.057 (2) | 0.5494 |
Zn32 | 0.61479 (6) | 0.87685 (19) | 0.45695 (8) | 0.0582 (8) | 0.789 (12) |
I316 | 0.22751 (7) | 0.02463 (14) | 0.89721 (8) | 0.1418 (17) | 0.658 (7) |
Zn37 | 0.28196 (3) | 0.90138 (12) | 0.79591 (7) | 0.0647 (6) | 0.798 (4) |
Zn38 | 0.25124 (8) | 0.1374 (2) | 0.91226 (10) | 0.0868 (14) | 0.658 (7) |
N316 | 0.43656 (12) | 1.1889 (5) | 0.60245 (17) | 0.047 (2) | |
N309 | 0.56723 (12) | 0.5148 (6) | 0.65270 (17) | 0.050 (2) | |
N321 | 0.39706 (13) | 0.9780 (6) | 0.8321 (2) | 0.053 (2) | |
N308 | 0.53967 (14) | 0.4632 (6) | 0.62733 (19) | 0.055 (2) | |
N314 | 0.44266 (12) | 1.0587 (5) | 0.63409 (17) | 0.0454 (19) | |
N315 | 0.44378 (12) | 1.0564 (5) | 0.57765 (18) | 0.048 (2) | |
N310 | 0.54228 (14) | 0.5976 (5) | 0.65867 (18) | 0.053 (2) | |
N303 | 0.60370 (13) | 0.4281 (6) | 0.39810 (19) | 0.052 (2) | |
N323 | 0.42057 (14) | 0.7337 (6) | 0.9094 (2) | 0.059 (2) | |
N318 | 0.42666 (15) | 1.2841 (5) | 0.71278 (19) | 0.061 (3) | |
N302 | 0.59712 (14) | 0.2886 (6) | 0.41998 (19) | 0.056 (2) | |
N319 | 0.41003 (16) | 1.2571 (6) | 0.7764 (2) | 0.061 (3) | |
N328 | 0.26725 (13) | 0.3102 (6) | 0.7622 (2) | 0.057 (2) | |
N313 | 0.45055 (14) | 0.7332 (6) | 0.6093 (2) | 0.060 (2) | |
N317 | 0.43549 (16) | 1.2789 (6) | 0.48623 (19) | 0.067 (3) | |
N306 | 0.58998 (16) | 0.1853 (6) | 0.5326 (2) | 0.068 (3) | |
N301 | 0.60040 (14) | 0.2124 (6) | 0.3043 (2) | 0.059 (2) | |
N311 | 0.58954 (14) | 0.7702 (6) | 0.72680 (19) | 0.056 (2) | |
N312 | 0.47867 (14) | 0.5768 (6) | 0.6178 (2) | 0.062 (2) | |
N304 | 0.60345 (13) | 0.4143 (6) | 0.4547 (2) | 0.056 (2) | |
N326 | 0.27512 (14) | 0.4473 (6) | 0.7410 (2) | 0.062 (2) | |
N320 | 0.36928 (14) | 1.0294 (6) | 0.8082 (2) | 0.056 (2) | |
N307 | 0.57909 (17) | 0.2240 (7) | 0.6008 (2) | 0.066 (3) | |
N327 | 0.27216 (13) | 0.4363 (6) | 0.7967 (2) | 0.056 (2) | |
N333 | 0.22906 (15) | 0.4745 (7) | 0.4895 (2) | 0.067 (3) | |
N305 | 0.61200 (15) | 0.7416 (6) | 0.4448 (2) | 0.067 (3) | |
C345 | 0.43849 (16) | 1.1902 (6) | 0.5454 (2) | 0.051 (3) | |
C344 | 0.43834 (14) | 1.1447 (6) | 0.6303 (2) | 0.043 (2) | |
C360 | 0.38631 (16) | 1.0366 (7) | 0.8150 (2) | 0.052 (3) | |
C327 | 0.56997 (15) | 0.6490 (7) | 0.6850 (2) | 0.050 (2) | |
N322 | 0.37186 (14) | 0.8988 (6) | 0.8407 (2) | 0.062 (2) | |
C324 | 0.55632 (17) | 0.4557 (7) | 0.6350 (2) | 0.051 (3) | |
N334 | 0.20078 (17) | 0.5165 (7) | 0.4670 (3) | 0.073 (3) | |
C325 | 0.55934 (16) | 0.5846 (7) | 0.6640 (2) | 0.050 (3) | |
N331 | 0.25601 (16) | 0.2464 (8) | 0.5706 (2) | 0.072 (3) | |
C326 | 0.53319 (16) | 0.5363 (7) | 0.6397 (2) | 0.053 (3) | |
C352 | 0.43462 (15) | 1.1934 (6) | 0.6590 (2) | 0.049 (2) | |
C343 | 0.43989 (15) | 1.1423 (6) | 0.5765 (2) | 0.046 (2) | |
N332 | 0.20529 (15) | 0.3892 (7) | 0.5003 (3) | 0.071 (3) | |
N336 | 0.14132 (16) | 0.3925 (8) | 0.4622 (3) | 0.074 (3) | |
C361 | 0.38875 (15) | 0.9110 (7) | 0.8452 (2) | 0.052 (2) | |
C334 | 0.51424 (17) | 0.5497 (7) | 0.6322 (2) | 0.056 (3) | |
C342 | 0.44480 (14) | 1.0166 (6) | 0.6064 (2) | 0.046 (2) | |
N330 | 0.27067 (15) | 0.2292 (7) | 0.6472 (2) | 0.069 (3) | |
C357 | 0.39457 (16) | 1.1162 (7) | 0.8025 (2) | 0.051 (3) | |
C348 | 0.43060 (17) | 1.3173 (7) | 0.5120 (2) | 0.057 (3) | |
H348 | 0.425711 | 1.375529 | 0.509559 | 0.069* | |
C340 | 0.45096 (16) | 0.8710 (7) | 0.6373 (3) | 0.055 (3) | |
H340 | 0.452145 | 0.901611 | 0.657529 | 0.066* | |
C331 | 0.56283 (16) | 0.7258 (7) | 0.6962 (2) | 0.055 (3) | |
H331 | 0.550888 | 0.738008 | 0.689819 | 0.066* | |
C339 | 0.44740 (15) | 0.9180 (6) | 0.6076 (2) | 0.048 (2) | |
C303 | 0.59965 (16) | 0.2968 (7) | 0.3633 (2) | 0.052 (3) | |
C356 | 0.41136 (16) | 1.1377 (7) | 0.8143 (3) | 0.055 (3) | |
H356 | 0.417797 | 1.103536 | 0.831444 | 0.066* | |
C306 | 0.60023 (16) | 0.3412 (7) | 0.3955 (2) | 0.054 (3) | |
C321 | 0.56441 (17) | 0.3740 (7) | 0.6244 (2) | 0.054 (3) | |
N325 | 0.28002 (15) | 0.7634 (7) | 0.7847 (3) | 0.071 (3) | |
C316 | 0.59578 (17) | 0.2777 (7) | 0.4777 (2) | 0.057 (3) | |
C330 | 0.57318 (17) | 0.7837 (7) | 0.7164 (2) | 0.055 (3) | |
H330 | 0.568137 | 0.836574 | 0.723154 | 0.066* | |
N329 | 0.25290 (19) | 0.2059 (6) | 0.8686 (3) | 0.092 (4) | |
C308 | 0.59920 (16) | 0.3290 (7) | 0.4493 (2) | 0.055 (3) | |
C341 | 0.45269 (15) | 0.7798 (7) | 0.6362 (2) | 0.052 (3) | |
H341 | 0.455613 | 0.748581 | 0.656273 | 0.062* | |
C379 | 0.26776 (16) | 0.3511 (7) | 0.7906 (3) | 0.055 (3) | |
C319 | 0.58860 (19) | 0.2827 (8) | 0.6188 (3) | 0.064 (3) | |
H319 | 0.600706 | 0.273545 | 0.623474 | 0.077* | |
C397 | 0.2177 (2) | 0.5299 (8) | 0.4718 (3) | 0.067 (3) | |
C355 | 0.41883 (18) | 1.2078 (7) | 0.8015 (2) | 0.057 (3) | |
H355 | 0.430421 | 1.222960 | 0.810194 | 0.069* | |
C363 | 0.39972 (17) | 0.8488 (7) | 0.8669 (3) | 0.058 (3) | |
C309 | 0.60763 (16) | 0.5590 (7) | 0.4332 (2) | 0.054 (3) | |
C307 | 0.60526 (16) | 0.4616 (7) | 0.4285 (3) | 0.055 (3) | |
C362 | 0.36242 (17) | 0.9580 (8) | 0.8214 (3) | 0.060 (3) | |
C353 | 0.42874 (18) | 1.2800 (7) | 0.6564 (2) | 0.062 (3) | |
H353 | 0.427583 | 1.309940 | 0.635977 | 0.074* | |
C388 | 0.27131 (18) | 0.3164 (8) | 0.7065 (3) | 0.063 (3) | |
C350 | 0.43309 (18) | 1.2008 (7) | 0.7153 (2) | 0.062 (3) | |
H350 | 0.435314 | 1.173634 | 0.736232 | 0.074* | |
C337 | 0.44707 (18) | 0.7777 (7) | 0.5809 (3) | 0.065 (3) | |
H337 | 0.445552 | 0.744223 | 0.561182 | 0.078* | |
C305 | 0.59618 (18) | 0.1679 (8) | 0.3306 (2) | 0.065 (3) | |
H305 | 0.593156 | 0.106449 | 0.328149 | 0.078* | |
N324 | 0.30867 (16) | 0.9187 (7) | 0.8013 (3) | 0.084 (3) | |
C365 | 0.42663 (19) | 0.7780 (9) | 0.8862 (3) | 0.069 (3) | |
H365 | 0.438325 | 0.769560 | 0.884071 | 0.083* | |
C315 | 0.59334 (18) | 0.1867 (7) | 0.4769 (3) | 0.065 (3) | |
H315 | 0.593743 | 0.153737 | 0.457586 | 0.078* | |
C351 | 0.43663 (17) | 1.1526 (6) | 0.6890 (2) | 0.056 (3) | |
H351 | 0.440400 | 1.092286 | 0.691622 | 0.067* | |
C396 | 0.22208 (18) | 0.4081 (9) | 0.5038 (3) | 0.068 (3) | |
C380 | 0.27140 (16) | 0.3620 (7) | 0.7380 (3) | 0.057 (3) | |
C301 | 0.6036 (2) | 0.2988 (7) | 0.3083 (2) | 0.069 (4) | |
H301 | 0.606077 | 0.331969 | 0.290169 | 0.083* | |
C320 | 0.58176 (19) | 0.3586 (8) | 0.6314 (3) | 0.064 (3) | |
H320 | 0.589124 | 0.399180 | 0.644780 | 0.077* | |
C354 | 0.4245 (2) | 1.3240 (8) | 0.6829 (3) | 0.074 (4) | |
H354 | 0.419959 | 1.382949 | 0.680344 | 0.089* | |
C329 | 0.59662 (18) | 0.6970 (8) | 0.7152 (3) | 0.067 (3) | |
H329 | 0.608620 | 0.687014 | 0.721778 | 0.080* | |
C349 | 0.43233 (17) | 1.2763 (7) | 0.5422 (2) | 0.056 (3) | |
H349 | 0.429329 | 1.307007 | 0.560361 | 0.067* | |
C381 | 0.26280 (17) | 0.2982 (7) | 0.8174 (3) | 0.060 (3) | |
C338 | 0.4456 (2) | 0.8689 (7) | 0.5788 (3) | 0.068 (4) | |
H338 | 0.443439 | 0.897988 | 0.558236 | 0.082* | |
C304 | 0.59610 (18) | 0.2059 (7) | 0.3593 (3) | 0.063 (3) | |
H304 | 0.593629 | 0.171322 | 0.377104 | 0.076* | |
C378 | 0.27524 (16) | 0.4808 (7) | 0.7708 (3) | 0.058 (3) | |
C364 | 0.41668 (19) | 0.8352 (8) | 0.8652 (3) | 0.067 (3) | |
H364 | 0.421639 | 0.865944 | 0.849157 | 0.080* | |
C393 | 0.23399 (19) | 0.3508 (10) | 0.5262 (3) | 0.075 (4) | |
C370 | 0.34395 (18) | 0.9461 (8) | 0.8142 (3) | 0.068 (3) | |
C375 | 0.27762 (16) | 0.5791 (7) | 0.7750 (3) | 0.061 (3) | |
C398 | 0.1952 (2) | 0.4446 (9) | 0.4812 (3) | 0.071 (3) | |
C312 | 0.6133 (2) | 0.6828 (9) | 0.4698 (3) | 0.079 (4) | |
H312 | 0.616077 | 0.704250 | 0.491588 | 0.094* | |
C333 | 0.50433 (19) | 0.5108 (10) | 0.6052 (3) | 0.075 (4) | |
H333 | 0.509542 | 0.472541 | 0.591590 | 0.090* | |
C328 | 0.58730 (18) | 0.6371 (8) | 0.6947 (3) | 0.066 (3) | |
H328 | 0.592853 | 0.587010 | 0.687035 | 0.079* | |
C390 | 0.2664 (2) | 0.1864 (9) | 0.6733 (3) | 0.077 (4) | |
H390 | 0.263043 | 0.125425 | 0.670851 | 0.092* | |
C314 | 0.59028 (18) | 0.1436 (7) | 0.5049 (2) | 0.063 (3) | |
H314 | 0.588317 | 0.080911 | 0.503984 | 0.075* | |
C302 | 0.60368 (19) | 0.3430 (8) | 0.3368 (3) | 0.067 (3) | |
H302 | 0.606442 | 0.404862 | 0.338620 | 0.080* | |
C359 | 0.39377 (19) | 1.2368 (8) | 0.7655 (3) | 0.065 (3) | |
H359 | 0.387568 | 1.270893 | 0.748065 | 0.078* | |
C385 | 0.25833 (18) | 0.2105 (8) | 0.8144 (3) | 0.066 (3) | |
H385 | 0.258838 | 0.179548 | 0.794693 | 0.079* | |
C402 | 0.2218 (4) | 0.7308 (15) | 0.4211 (6) | 0.134 (9) | |
H402 | 0.214838 | 0.761356 | 0.403569 | 0.161* | |
C310 | 0.60681 (19) | 0.6191 (7) | 0.4077 (3) | 0.067 (3) | |
H310 | 0.604810 | 0.598456 | 0.385784 | 0.080* | |
C313 | 0.6108 (2) | 0.5918 (8) | 0.4644 (3) | 0.071 (4) | |
H313 | 0.611197 | 0.552205 | 0.482325 | 0.085* | |
C336 | 0.48842 (19) | 0.6141 (9) | 0.6430 (3) | 0.073 (4) | |
H336 | 0.482913 | 0.650318 | 0.656884 | 0.088* | |
C346 | 0.4433 (2) | 1.1506 (8) | 0.5184 (3) | 0.082 (5) | |
H346 | 0.447650 | 1.091205 | 0.519903 | 0.099* | |
C399 | 0.2243 (2) | 0.6110 (10) | 0.4589 (3) | 0.080 (4) | |
C406 | 0.1764 (2) | 0.4268 (10) | 0.4740 (3) | 0.081 (4) | |
C332 | 0.4871 (2) | 0.5271 (10) | 0.5981 (3) | 0.074 (4) | |
H332 | 0.480693 | 0.502699 | 0.578675 | 0.089* | |
C335 | 0.5058 (2) | 0.6047 (10) | 0.6509 (3) | 0.080 (4) | |
H335 | 0.512046 | 0.635816 | 0.669032 | 0.096* | |
C391 | 0.2620 (2) | 0.3004 (10) | 0.5498 (4) | 0.079 (4) | |
H391 | 0.274038 | 0.303111 | 0.550265 | 0.095* | |
C387 | 0.2758 (2) | 0.3613 (9) | 0.6800 (3) | 0.087 (5) | |
H387 | 0.279025 | 0.422479 | 0.681581 | 0.104* | |
C389 | 0.2667 (2) | 0.2258 (8) | 0.7031 (3) | 0.072 (4) | |
H389 | 0.263761 | 0.192821 | 0.720846 | 0.087* | |
C358 | 0.38545 (19) | 1.1691 (9) | 0.7783 (3) | 0.069 (3) | |
H358 | 0.373543 | 1.158615 | 0.770652 | 0.082* | |
C384 | 0.25306 (19) | 0.1665 (8) | 0.8399 (3) | 0.073 (4) | |
H384 | 0.249411 | 0.106015 | 0.837045 | 0.088* | |
C377 | 0.27944 (19) | 0.7299 (9) | 0.7548 (4) | 0.075 (4) | |
H377 | 0.279766 | 0.769549 | 0.737108 | 0.090* | |
C392 | 0.2515 (2) | 0.3521 (11) | 0.5278 (3) | 0.084 (4) | |
H392 | 0.256353 | 0.389530 | 0.513414 | 0.101* | |
C311 | 0.60895 (18) | 0.7101 (8) | 0.4143 (3) | 0.068 (3) | |
H311 | 0.608212 | 0.751018 | 0.396692 | 0.081* | |
C374 | 0.2781 (2) | 0.6175 (9) | 0.8061 (4) | 0.087 (4) | |
H374 | 0.277289 | 0.580459 | 0.824310 | 0.104* | |
C376 | 0.2784 (2) | 0.6376 (9) | 0.7489 (3) | 0.080 (4) | |
H376 | 0.278141 | 0.614938 | 0.727525 | 0.096* | |
C373 | 0.2796 (2) | 0.7097 (9) | 0.8101 (4) | 0.094 (5) | |
H373 | 0.280423 | 0.734742 | 0.831246 | 0.113* | |
C318 | 0.5899 (13) | 0.2765 (13) | 0.5313 (9) | 0.082 (16) | 0.57 (12) |
H318 | 0.587891 | 0.308798 | 0.549900 | 0.099* | 0.57 (12) |
C400 | 0.2407 (3) | 0.6394 (10) | 0.4699 (3) | 0.097 (6) | |
H400 | 0.248219 | 0.609608 | 0.486905 | 0.117* | |
C322 | 0.5542 (2) | 0.3112 (9) | 0.6062 (4) | 0.090 (5) | |
H322 | 0.542050 | 0.317179 | 0.601975 | 0.108* | |
C386 | 0.2753 (2) | 0.3148 (9) | 0.6514 (3) | 0.085 (5) | |
H386 | 0.278503 | 0.345660 | 0.633393 | 0.102* | |
C404 | 0.1510 (2) | 0.3532 (12) | 0.4867 (5) | 0.109 (6) | |
H404 | 0.145954 | 0.315848 | 0.500817 | 0.130* | |
C408 | 0.1486 (2) | 0.4481 (13) | 0.4439 (5) | 0.108 (6) | |
H408 | 0.141463 | 0.476676 | 0.426152 | 0.130* | |
C317 | 0.5925 (13) | 0.3229 (14) | 0.5051 (9) | 0.082 (16) | 0.57 (12) |
H317 | 0.592174 | 0.386422 | 0.505254 | 0.099* | 0.57 (12) |
C347 | 0.4419 (2) | 1.1962 (8) | 0.4895 (3) | 0.089 (5) | |
H347 | 0.445511 | 1.168215 | 0.471402 | 0.107* | |
C323 | 0.5623 (3) | 0.2379 (11) | 0.5939 (4) | 0.092 (5) | |
H323 | 0.555347 | 0.196665 | 0.580034 | 0.110* | |
C368 | 0.3166 (2) | 0.9724 (12) | 0.7827 (6) | 0.129 (9) | |
H368 | 0.309934 | 0.999590 | 0.764013 | 0.155* | |
C407 | 0.1656 (2) | 0.4667 (13) | 0.4488 (5) | 0.110 (6) | |
H407 | 0.170048 | 0.507337 | 0.434857 | 0.131* | |
C372 | 0.3179 (3) | 0.8763 (14) | 0.8264 (5) | 0.123 (8) | |
H372 | 0.312510 | 0.837040 | 0.839463 | 0.148* | |
C367 | 0.3932 (2) | 0.8051 (12) | 0.8929 (4) | 0.094 (5) | |
H367 | 0.381676 | 0.814447 | 0.895838 | 0.112* | |
C369 | 0.3334 (2) | 0.9889 (12) | 0.7895 (5) | 0.116 (7) | |
H369 | 0.338138 | 1.031760 | 0.776821 | 0.139* | |
C366 | 0.4038 (2) | 0.7502 (11) | 0.9130 (4) | 0.097 (5) | |
H366 | 0.399492 | 0.721893 | 0.930369 | 0.117* | |
C483 | 0.2526 (9) | 0.2968 (13) | 0.8677 (10) | 0.086 (11) | 0.44 (6) |
H483 | 0.247694 | 0.328554 | 0.883572 | 0.103* | 0.44 (6) |
N335 | 0.2368 (4) | 0.7602 (10) | 0.4306 (5) | 0.149 (11) | |
C482 | 0.2592 (9) | 0.3434 (17) | 0.8447 (8) | 0.086 (11) | 0.44 (6) |
H482 | 0.261295 | 0.405765 | 0.847202 | 0.103* | 0.44 (6) |
C403 | 0.2148 (3) | 0.6588 (12) | 0.4338 (5) | 0.118 (7) | |
H403 | 0.203308 | 0.641424 | 0.425228 | 0.141* | |
I416 | 0.21244 (16) | 0.0545 (6) | 0.8699 (4) | 0.235 (8) | 0.342 (7) |
Zn48 | 0.23893 (18) | 0.1337 (4) | 0.8986 (2) | 0.104 (4) | 0.342 (7) |
I415 | 0.2644 (2) | 0.0616 (7) | 0.93470 (14) | 0.259 (10) | 0.342 (7) |
I409 | 0.45162 (13) | 1.3841 (7) | 0.7875 (3) | 0.105 (3) | 0.4545 |
Zn45 | 0.42232 (14) | 1.3540 (7) | 0.7532 (3) | 0.0670 (6) | 0.4545 |
I410 | 0.40115 (12) | 1.4794 (5) | 0.73400 (18) | 0.139 (5) | 0.4545 |
I411 | 0.46546 (12) | 0.6504 (7) | 0.9355 (2) | 0.166 (4) | 0.4322 |
Zn46 | 0.43466 (15) | 0.6537 (12) | 0.9442 (6) | 0.0693 (11) | 0.4322 |
I412 | 0.41645 (16) | 0.5143 (5) | 0.9445 (2) | 0.183 (5) | 0.4322 |
Zn47 | 0.28364 (14) | 0.8997 (7) | 0.7778 (3) | 0.091 (4)* | 0.202 (4) |
I413 | 0.27345 (8) | 0.9688 (5) | 0.72360 (18) | 0.102 (2)* | 0.202 (4) |
I414 | 0.27167 (10) | 0.9493 (6) | 0.8285 (2) | 0.120 (3)* | 0.202 (4) |
O3A | 0.45888 (14) | 0.9292 (7) | 0.8073 (3) | 0.070 (3) | 0.7715 |
C1A | 0.4597 (2) | 0.6749 (8) | 0.7375 (4) | 0.070 (4) | 0.7715 |
H1A | 0.457731 | 0.613023 | 0.733149 | 0.084* | 0.7715 |
O2A | 0.47757 (17) | 0.9713 (8) | 0.7081 (3) | 0.079 (3) | 0.7715 |
O1A | 0.50486 (15) | 0.7554 (8) | 0.8004 (3) | 0.078 (3) | 0.7715 |
H1AA | 0.506686 | 0.745374 | 0.820552 | 0.118* | 0.7715 |
C12A | 0.4641 (2) | 0.9898 (8) | 0.7863 (4) | 0.064 (4) | 0.7715 |
C9A | 0.4757 (2) | 1.1017 (9) | 0.7419 (4) | 0.084 (6) | 0.7715 |
H9A | 0.479808 | 1.139828 | 0.726708 | 0.101* | 0.7715 |
C6A | 0.4737 (2) | 0.7021 (8) | 0.7610 (3) | 0.071 (4) | 0.7715 |
H6A | 0.481145 | 0.658226 | 0.772490 | 0.085* | 0.7715 |
C5A | 0.47692 (16) | 0.7917 (8) | 0.7678 (3) | 0.065 (4) | 0.7715 |
C14A | 0.4850 (3) | 1.0254 (14) | 0.6860 (5) | 0.092 (6) | 0.7715 |
H14A | 0.485705 | 0.991022 | 0.666253 | 0.137* | 0.7715 |
H14B | 0.496587 | 1.044049 | 0.696370 | 0.137* | 0.7715 |
H14C | 0.477815 | 1.078484 | 0.680196 | 0.137* | 0.7715 |
C4A | 0.46555 (17) | 0.8555 (8) | 0.7504 (3) | 0.054 (3) | 0.7715 |
C8A | 0.4739 (2) | 1.0113 (8) | 0.7361 (4) | 0.068 (4) | 0.7715 |
C11A | 0.4661 (3) | 1.0803 (9) | 0.7924 (5) | 0.098 (7) | 0.7715 |
H11A | 0.463775 | 1.104313 | 0.812303 | 0.118* | 0.7715 |
C15A | 0.4525 (4) | 0.9618 (17) | 0.8355 (6) | 0.127 (10) | 0.7715 |
H15A | 0.442381 | 0.999476 | 0.828521 | 0.190* | 0.7715 |
H15B | 0.461513 | 0.997129 | 0.849135 | 0.190* | 0.7715 |
H15C | 0.449361 | 0.911098 | 0.848178 | 0.190* | 0.7715 |
C7A | 0.46819 (19) | 0.9539 (9) | 0.7580 (3) | 0.059 (3) | 0.7715 |
C2A | 0.44881 (18) | 0.7372 (8) | 0.7207 (3) | 0.063 (4) | 0.7715 |
H2A | 0.439220 | 0.718623 | 0.705044 | 0.076* | 0.7715 |
C13A | 0.4917 (2) | 0.8207 (11) | 0.7929 (5) | 0.080 (5) | 0.7715 |
H13A | 0.496790 | 0.875469 | 0.785093 | 0.096* | 0.7715 |
H13B | 0.487429 | 0.836338 | 0.813140 | 0.096* | 0.7715 |
I509 | 0.4622 (5) | 1.390 (3) | 0.7905 (11) | 0.080* | 0.0309 |
I510 | 0.4103 (7) | 1.487 (4) | 0.7410 (16) | 0.080* | 0.0309 |
Zn55 | 0.4323 (6) | 1.363 (4) | 0.7586 (17) | 0.080* | 0.0309 |
Zn42 | 0.6162 (3) | 0.8803 (9) | 0.4456 (8) | 0.146 (11) | 0.211 (12) |
I403 | 0.60370 (18) | 0.9622 (8) | 0.3935 (8) | 0.140 (7) | 0.211 (12) |
I404 | 0.6056 (2) | 0.921 (2) | 0.4978 (10) | 0.226 (12) | 0.211 (12) |
I406 | 0.56322 (14) | 0.0106 (5) | 0.5642 (2) | 0.157 (5) | 0.4192 |
Zn43 | 0.58812 (14) | 0.1206 (6) | 0.57634 (19) | 0.106 (6) | 0.4192 |
I405 | 0.61851 (11) | 0.0977 (7) | 0.6047 (2) | 0.135 (4) | 0.4192 |
I506 | 0.5750 (6) | −0.001 (3) | 0.5779 (12) | 0.080* | 0.0314 |
Zn53 | 0.5922 (7) | 0.143 (4) | 0.583 (2) | 0.080* | 0.0314 |
I505 | 0.6223 (6) | 0.121 (4) | 0.6141 (13) | 0.080* | 0.0314 |
I402 | 0.5966 (3) | −0.0015 (9) | 0.2688 (4) | 0.080* | 0.078 (5) |
I401 | 0.63706 (18) | 0.1783 (13) | 0.2668 (5) | 0.080* | 0.078 (5) |
C371 | 0.3357 (2) | 0.8904 (14) | 0.8332 (5) | 0.112 (7) | |
H371 | 0.342368 | 0.860936 | 0.851373 | 0.134* | |
C3A | 0.45192 (16) | 0.8280 (8) | 0.7269 (3) | 0.051 (3) | 0.7715 |
H3A | 0.444609 | 0.871328 | 0.714867 | 0.061* | 0.7715 |
C401 | 0.2460 (3) | 0.7164 (12) | 0.4542 (6) | 0.132 (10) | |
H401 | 0.257297 | 0.737676 | 0.461713 | 0.159* | |
C405 | 0.1689 (2) | 0.3655 (13) | 0.4924 (5) | 0.111 (7) | |
H405 | 0.175934 | 0.331801 | 0.508870 | 0.134* | |
I407 | 0.4401 (2) | 0.5421 (10) | 0.5543 (4) | 0.247 (17) | 0.180 (11) |
I408 | 0.4380 (2) | 0.5497 (11) | 0.6560 (5) | 0.231 (15) | 0.180 (11) |
C10A | 0.4713 (2) | 1.1356 (10) | 0.7699 (5) | 0.098 (7) | 0.7715 |
H10A | 0.471895 | 1.198216 | 0.773687 | 0.118* | 0.7715 |
Zn49 | 0.27225 (18) | 0.1703 (9) | 0.6036 (3) | 0.073 (6) | 0.3558 |
I418 | 0.2582 (2) | 0.0177 (9) | 0.6039 (5) | 0.110 (5) | 0.3558 |
I417 | 0.30282 (16) | 0.1934 (13) | 0.5945 (4) | 0.108 (4) | 0.3558 |
I518 | 0.2463 (5) | 0.021 (3) | 0.6067 (11) | 0.080* | 0.0351 |
I517 | 0.2963 (5) | 0.145 (3) | 0.5955 (11) | 0.080* | 0.0351 |
Zn59 | 0.2647 (11) | 0.148 (7) | 0.604 (3) | 0.080* | 0.0351 |
C395 | 0.2388 (2) | 0.2442 (16) | 0.5698 (5) | 0.138 (10) | |
H395 | 0.234252 | 0.205903 | 0.584497 | 0.166* | |
C394 | 0.2278 (2) | 0.2952 (16) | 0.5488 (5) | 0.137 (10) | |
H394 | 0.215769 | 0.293317 | 0.549266 | 0.165* | |
C383 | 0.2612 (7) | 0.2863 (19) | 0.8739 (6) | 0.086 (11) | 0.56 (6) |
H383 | 0.264130 | 0.308770 | 0.895517 | 0.103* | 0.56 (6) |
C382 | 0.2653 (8) | 0.3341 (18) | 0.8486 (6) | 0.086 (11) | 0.56 (6) |
H382 | 0.269826 | 0.392750 | 0.852342 | 0.103* | 0.56 (6) |
C417 | 0.5992 (12) | 0.317 (2) | 0.5083 (6) | 0.082 (16) | 0.43 (12) |
H417 | 0.603551 | 0.376227 | 0.510887 | 0.099* | 0.43 (12) |
C418 | 0.5962 (12) | 0.271 (2) | 0.5343 (7) | 0.082 (16) | 0.43 (12) |
H418 | 0.598579 | 0.298592 | 0.555080 | 0.099* | 0.43 (12) |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
I302 | 0.1263 (14) | 0.0355 (4) | 0.0488 (5) | 0.0068 (4) | 0.0258 (6) | −0.0052 (3) |
I308 | 0.1026 (11) | 0.0320 (7) | 0.0865 (12) | −0.0074 (6) | 0.0348 (7) | −0.0002 (6) |
I309 | 0.120 (3) | 0.065 (2) | 0.066 (3) | −0.027 (2) | 0.047 (2) | −0.0341 (16) |
I303 | 0.0822 (8) | 0.0357 (7) | 0.0712 (10) | 0.0000 (5) | 0.0104 (6) | 0.0076 (5) |
I307 | 0.1054 (14) | 0.0464 (8) | 0.0748 (12) | 0.0054 (7) | −0.0083 (7) | −0.0296 (6) |
I305 | 0.1098 (15) | 0.0653 (14) | 0.0437 (13) | 0.0223 (11) | 0.0364 (13) | 0.0194 (11) |
I304 | 0.1330 (13) | 0.0407 (8) | 0.0648 (11) | −0.0008 (6) | 0.0334 (7) | −0.0106 (6) |
I310 | 0.143 (3) | 0.0298 (16) | 0.075 (2) | 0.0193 (12) | 0.0563 (17) | 0.0146 (12) |
I301 | 0.0973 (8) | 0.1044 (10) | 0.0663 (8) | 0.0182 (6) | 0.0132 (6) | −0.0179 (7) |
I318 | 0.122 (3) | 0.0538 (15) | 0.097 (3) | −0.0046 (19) | 0.038 (2) | −0.0179 (14) |
I306 | 0.134 (2) | 0.0280 (10) | 0.0704 (14) | 0.0000 (13) | 0.0363 (13) | 0.0002 (9) |
I312 | 0.199 (3) | 0.0355 (15) | 0.0378 (16) | −0.0021 (16) | 0.0230 (15) | −0.0065 (10) |
I317 | 0.079 (2) | 0.107 (5) | 0.079 (2) | 0.0142 (16) | 0.0142 (15) | −0.025 (2) |
I311 | 0.0961 (19) | 0.130 (2) | 0.0484 (16) | 0.0205 (18) | 0.0090 (13) | −0.0325 (15) |
I313 | 0.0752 (7) | 0.0480 (6) | 0.1243 (13) | −0.0008 (5) | 0.0044 (7) | 0.0277 (6) |
I314 | 0.1245 (11) | 0.0605 (7) | 0.1082 (12) | −0.0002 (7) | 0.0461 (8) | −0.0202 (7) |
Zn31 | 0.1067 (12) | 0.0437 (8) | 0.0339 (7) | 0.0136 (8) | 0.0148 (7) | 0.0019 (6) |
Zn35 | 0.1438 (17) | 0.0309 (7) | 0.0383 (8) | −0.0072 (9) | 0.0492 (10) | −0.0056 (6) |
Zn34 | 0.0908 (11) | 0.0283 (7) | 0.0732 (10) | −0.0008 (7) | 0.0082 (8) | −0.0068 (7) |
Zn36 | 0.1413 (19) | 0.0434 (8) | 0.023 (2) | 0.0234 (12) | 0.0124 (15) | −0.0041 (9) |
I315 | 0.195 (3) | 0.1084 (17) | 0.0853 (13) | 0.0683 (18) | 0.0660 (15) | 0.0402 (12) |
Zn39 | 0.086 (5) | 0.057 (5) | 0.050 (5) | 0.012 (4) | 0.007 (4) | 0.005 (3) |
Zn33 | 0.106 (4) | 0.027 (4) | 0.046 (4) | 0.011 (3) | 0.036 (3) | 0.005 (3) |
Zn32 | 0.0880 (19) | 0.0308 (12) | 0.0568 (14) | −0.0020 (11) | 0.0155 (11) | −0.0005 (9) |
I316 | 0.270 (4) | 0.0627 (11) | 0.123 (2) | −0.0493 (16) | 0.119 (3) | −0.0357 (12) |
Zn37 | 0.0755 (13) | 0.0351 (10) | 0.0843 (17) | −0.0026 (8) | 0.0164 (11) | −0.0007 (9) |
Zn38 | 0.166 (4) | 0.0447 (15) | 0.065 (2) | 0.013 (2) | 0.062 (2) | 0.0060 (15) |
N316 | 0.096 (6) | 0.026 (4) | 0.022 (3) | 0.002 (4) | 0.019 (4) | 0.000 (3) |
N309 | 0.092 (6) | 0.040 (4) | 0.020 (3) | −0.001 (4) | 0.020 (4) | 0.001 (3) |
N321 | 0.092 (7) | 0.037 (4) | 0.034 (4) | 0.003 (4) | 0.018 (4) | 0.006 (3) |
N308 | 0.095 (7) | 0.041 (5) | 0.029 (4) | 0.001 (5) | 0.015 (4) | 0.006 (3) |
N314 | 0.087 (6) | 0.029 (4) | 0.024 (3) | −0.006 (4) | 0.018 (4) | −0.003 (3) |
N315 | 0.092 (6) | 0.028 (4) | 0.027 (4) | 0.001 (4) | 0.022 (4) | −0.005 (3) |
N310 | 0.099 (7) | 0.036 (4) | 0.022 (4) | 0.006 (4) | 0.009 (4) | 0.001 (3) |
N303 | 0.090 (6) | 0.038 (4) | 0.032 (4) | 0.005 (4) | 0.019 (4) | 0.003 (3) |
N323 | 0.100 (8) | 0.040 (5) | 0.039 (5) | 0.000 (5) | 0.019 (5) | 0.004 (4) |
N318 | 0.136 (9) | 0.026 (4) | 0.031 (4) | −0.005 (5) | 0.038 (5) | −0.001 (3) |
N302 | 0.106 (7) | 0.033 (4) | 0.032 (4) | 0.013 (4) | 0.023 (4) | 0.014 (3) |
N319 | 0.120 (9) | 0.033 (4) | 0.037 (4) | 0.008 (5) | 0.035 (5) | 0.005 (4) |
N328 | 0.090 (7) | 0.038 (5) | 0.046 (5) | 0.003 (4) | 0.020 (4) | 0.008 (4) |
N313 | 0.103 (7) | 0.029 (4) | 0.046 (5) | −0.001 (4) | 0.008 (5) | −0.001 (4) |
N317 | 0.142 (9) | 0.035 (5) | 0.025 (4) | −0.015 (5) | 0.019 (5) | −0.003 (3) |
N306 | 0.141 (9) | 0.035 (5) | 0.036 (4) | 0.015 (5) | 0.034 (5) | 0.005 (4) |
N301 | 0.101 (7) | 0.040 (5) | 0.037 (4) | 0.014 (5) | 0.014 (4) | 0.007 (4) |
N311 | 0.095 (7) | 0.048 (5) | 0.027 (4) | 0.004 (5) | 0.015 (4) | −0.003 (4) |
N312 | 0.093 (7) | 0.033 (4) | 0.057 (6) | −0.006 (4) | 0.009 (5) | −0.001 (4) |
N304 | 0.099 (7) | 0.034 (4) | 0.038 (4) | 0.010 (4) | 0.018 (4) | 0.002 (4) |
N326 | 0.088 (7) | 0.039 (5) | 0.063 (6) | 0.005 (4) | 0.026 (5) | 0.015 (4) |
N320 | 0.087 (7) | 0.046 (5) | 0.034 (4) | −0.007 (5) | 0.008 (4) | 0.001 (4) |
N307 | 0.119 (9) | 0.049 (5) | 0.038 (5) | 0.008 (6) | 0.036 (5) | −0.005 (4) |
N327 | 0.087 (6) | 0.035 (4) | 0.047 (5) | −0.001 (4) | 0.018 (4) | 0.003 (4) |
N333 | 0.108 (8) | 0.059 (6) | 0.040 (5) | −0.001 (6) | 0.025 (5) | 0.012 (4) |
N305 | 0.110 (8) | 0.041 (5) | 0.051 (5) | 0.004 (5) | 0.019 (5) | 0.003 (4) |
C345 | 0.098 (8) | 0.027 (5) | 0.032 (5) | −0.006 (5) | 0.019 (5) | −0.003 (4) |
C344 | 0.081 (7) | 0.031 (5) | 0.020 (4) | −0.003 (4) | 0.015 (4) | −0.002 (3) |
C360 | 0.090 (8) | 0.038 (5) | 0.029 (5) | 0.007 (5) | 0.017 (5) | 0.005 (4) |
C327 | 0.085 (8) | 0.039 (5) | 0.031 (5) | −0.002 (5) | 0.020 (5) | −0.001 (4) |
N322 | 0.089 (7) | 0.048 (5) | 0.048 (5) | −0.009 (5) | 0.009 (5) | 0.010 (4) |
C324 | 0.095 (9) | 0.034 (5) | 0.027 (4) | 0.003 (5) | 0.017 (5) | 0.001 (4) |
N334 | 0.115 (10) | 0.054 (6) | 0.056 (6) | 0.004 (6) | 0.029 (6) | 0.007 (5) |
C325 | 0.095 (8) | 0.038 (5) | 0.019 (4) | 0.002 (5) | 0.013 (4) | 0.001 (4) |
N331 | 0.098 (8) | 0.071 (7) | 0.054 (6) | 0.008 (6) | 0.031 (5) | 0.013 (5) |
C326 | 0.093 (8) | 0.044 (6) | 0.024 (4) | 0.001 (5) | 0.016 (5) | 0.003 (4) |
C352 | 0.093 (8) | 0.030 (5) | 0.027 (4) | −0.003 (5) | 0.020 (4) | −0.001 (4) |
C343 | 0.095 (8) | 0.027 (4) | 0.021 (4) | −0.004 (4) | 0.022 (4) | 0.000 (3) |
N332 | 0.095 (8) | 0.058 (6) | 0.060 (6) | −0.007 (6) | 0.011 (5) | 0.018 (5) |
N336 | 0.101 (8) | 0.060 (6) | 0.064 (6) | 0.003 (6) | 0.017 (6) | 0.004 (5) |
C361 | 0.078 (7) | 0.042 (5) | 0.036 (5) | −0.007 (5) | 0.010 (5) | 0.005 (4) |
C334 | 0.095 (8) | 0.040 (5) | 0.034 (5) | 0.002 (5) | 0.018 (5) | 0.002 (4) |
C342 | 0.079 (7) | 0.032 (5) | 0.028 (4) | 0.000 (4) | 0.008 (4) | −0.002 (4) |
N330 | 0.106 (8) | 0.048 (6) | 0.054 (6) | 0.014 (5) | 0.022 (5) | 0.010 (4) |
C357 | 0.093 (8) | 0.038 (5) | 0.023 (4) | 0.004 (5) | 0.018 (5) | 0.005 (4) |
C348 | 0.112 (9) | 0.037 (5) | 0.022 (4) | 0.000 (5) | 0.013 (5) | 0.004 (4) |
C340 | 0.100 (8) | 0.028 (5) | 0.039 (5) | −0.002 (5) | 0.020 (5) | 0.001 (4) |
C331 | 0.088 (8) | 0.042 (5) | 0.039 (5) | 0.004 (5) | 0.025 (5) | −0.004 (4) |
C339 | 0.092 (7) | 0.030 (5) | 0.025 (4) | 0.000 (5) | 0.019 (4) | −0.006 (4) |
C303 | 0.093 (8) | 0.035 (5) | 0.029 (5) | 0.012 (5) | 0.014 (5) | 0.005 (4) |
C356 | 0.087 (8) | 0.040 (5) | 0.039 (5) | 0.004 (5) | 0.015 (5) | 0.000 (4) |
C306 | 0.094 (8) | 0.038 (5) | 0.030 (5) | 0.011 (5) | 0.016 (5) | 0.007 (4) |
C321 | 0.097 (9) | 0.037 (5) | 0.031 (5) | −0.001 (5) | 0.021 (5) | 0.002 (4) |
N325 | 0.089 (7) | 0.039 (5) | 0.085 (8) | −0.004 (5) | 0.015 (6) | 0.002 (5) |
C316 | 0.110 (9) | 0.033 (5) | 0.032 (5) | 0.017 (5) | 0.023 (5) | 0.002 (4) |
C330 | 0.097 (9) | 0.049 (6) | 0.026 (4) | −0.003 (6) | 0.030 (5) | −0.007 (4) |
N329 | 0.193 (14) | 0.033 (5) | 0.069 (7) | 0.009 (6) | 0.076 (8) | 0.002 (5) |
C308 | 0.097 (8) | 0.036 (5) | 0.035 (5) | 0.013 (5) | 0.021 (5) | 0.010 (4) |
C341 | 0.090 (8) | 0.031 (5) | 0.035 (5) | 0.001 (5) | 0.014 (5) | 0.004 (4) |
C379 | 0.091 (8) | 0.038 (5) | 0.041 (5) | 0.011 (5) | 0.023 (5) | 0.003 (4) |
C319 | 0.110 (10) | 0.049 (6) | 0.038 (5) | 0.014 (6) | 0.023 (6) | −0.003 (5) |
C397 | 0.109 (11) | 0.050 (7) | 0.048 (6) | −0.005 (7) | 0.029 (6) | −0.003 (5) |
C355 | 0.106 (9) | 0.034 (5) | 0.035 (5) | −0.002 (5) | 0.021 (5) | −0.009 (4) |
C363 | 0.097 (9) | 0.039 (6) | 0.038 (5) | −0.007 (5) | 0.012 (5) | 0.012 (4) |
C309 | 0.095 (8) | 0.032 (5) | 0.036 (5) | 0.007 (5) | 0.015 (5) | 0.003 (4) |
C307 | 0.089 (8) | 0.034 (5) | 0.044 (5) | 0.008 (5) | 0.018 (5) | 0.001 (4) |
C362 | 0.090 (8) | 0.048 (6) | 0.042 (6) | −0.007 (6) | 0.011 (5) | 0.005 (5) |
C353 | 0.131 (10) | 0.034 (5) | 0.029 (5) | 0.005 (6) | 0.036 (6) | 0.000 (4) |
C388 | 0.096 (9) | 0.043 (6) | 0.055 (6) | 0.010 (6) | 0.026 (6) | 0.011 (5) |
C350 | 0.121 (10) | 0.042 (6) | 0.026 (5) | 0.006 (6) | 0.026 (5) | 0.000 (4) |
C337 | 0.119 (10) | 0.039 (6) | 0.034 (5) | 0.007 (6) | 0.008 (6) | −0.010 (4) |
C305 | 0.116 (10) | 0.050 (6) | 0.031 (5) | −0.007 (6) | 0.015 (5) | 0.007 (5) |
N324 | 0.089 (8) | 0.047 (6) | 0.114 (10) | −0.012 (6) | 0.010 (7) | −0.001 (6) |
C365 | 0.100 (9) | 0.065 (8) | 0.049 (6) | 0.013 (7) | 0.032 (6) | 0.018 (6) |
C315 | 0.120 (10) | 0.040 (6) | 0.040 (6) | 0.007 (6) | 0.027 (6) | −0.006 (5) |
C351 | 0.117 (9) | 0.026 (5) | 0.027 (4) | 0.006 (5) | 0.018 (5) | −0.004 (4) |
C396 | 0.091 (9) | 0.061 (7) | 0.052 (7) | −0.008 (6) | 0.015 (6) | 0.018 (6) |
C380 | 0.084 (8) | 0.043 (6) | 0.049 (6) | 0.005 (5) | 0.025 (5) | 0.004 (5) |
C301 | 0.149 (12) | 0.036 (6) | 0.028 (5) | 0.011 (6) | 0.031 (6) | 0.007 (4) |
C320 | 0.112 (10) | 0.046 (6) | 0.034 (5) | 0.004 (6) | 0.013 (6) | −0.007 (5) |
C354 | 0.158 (13) | 0.035 (6) | 0.042 (6) | 0.007 (7) | 0.052 (7) | 0.008 (5) |
C329 | 0.085 (8) | 0.056 (7) | 0.056 (7) | 0.014 (6) | 0.001 (6) | −0.014 (6) |
C349 | 0.110 (9) | 0.033 (5) | 0.027 (4) | 0.000 (5) | 0.019 (5) | −0.002 (4) |
C381 | 0.096 (9) | 0.033 (5) | 0.055 (6) | 0.006 (5) | 0.021 (6) | 0.002 (5) |
C338 | 0.134 (11) | 0.034 (5) | 0.035 (5) | 0.009 (6) | 0.008 (6) | 0.001 (4) |
C304 | 0.119 (10) | 0.035 (5) | 0.036 (5) | −0.004 (6) | 0.013 (6) | 0.009 (4) |
C378 | 0.077 (7) | 0.037 (5) | 0.058 (7) | 0.003 (5) | 0.009 (5) | 0.006 (5) |
C364 | 0.110 (10) | 0.057 (7) | 0.039 (6) | 0.009 (7) | 0.030 (6) | 0.022 (5) |
C393 | 0.094 (10) | 0.069 (8) | 0.065 (8) | 0.001 (7) | 0.019 (7) | 0.029 (7) |
C370 | 0.095 (9) | 0.046 (6) | 0.059 (7) | −0.002 (6) | 0.004 (6) | 0.006 (5) |
C375 | 0.081 (8) | 0.034 (5) | 0.069 (7) | 0.000 (5) | 0.015 (6) | 0.007 (5) |
C398 | 0.105 (10) | 0.055 (7) | 0.055 (7) | 0.000 (7) | 0.019 (7) | 0.017 (6) |
C312 | 0.140 (13) | 0.051 (7) | 0.046 (6) | 0.004 (7) | 0.019 (7) | −0.003 (5) |
C333 | 0.095 (10) | 0.085 (10) | 0.047 (6) | −0.002 (8) | 0.014 (6) | −0.029 (6) |
C328 | 0.102 (10) | 0.053 (7) | 0.038 (5) | 0.019 (6) | 0.001 (6) | −0.010 (5) |
C390 | 0.122 (11) | 0.049 (7) | 0.063 (8) | 0.000 (7) | 0.026 (7) | 0.008 (6) |
C314 | 0.124 (10) | 0.036 (5) | 0.034 (5) | 0.006 (6) | 0.027 (6) | 0.008 (4) |
C302 | 0.128 (11) | 0.041 (6) | 0.035 (5) | 0.014 (6) | 0.026 (6) | 0.001 (4) |
C359 | 0.098 (10) | 0.056 (7) | 0.043 (6) | 0.007 (7) | 0.020 (6) | 0.016 (5) |
C385 | 0.107 (10) | 0.040 (6) | 0.057 (7) | −0.001 (6) | 0.030 (6) | 0.001 (5) |
C402 | 0.21 (3) | 0.090 (15) | 0.123 (18) | 0.001 (16) | 0.093 (19) | 0.046 (13) |
C310 | 0.125 (11) | 0.032 (5) | 0.045 (6) | −0.003 (6) | 0.020 (6) | 0.002 (4) |
C313 | 0.133 (12) | 0.046 (6) | 0.035 (5) | 0.010 (7) | 0.016 (6) | −0.001 (5) |
C336 | 0.093 (10) | 0.062 (8) | 0.066 (8) | −0.001 (7) | 0.020 (7) | −0.030 (6) |
C346 | 0.180 (15) | 0.034 (6) | 0.037 (6) | 0.011 (7) | 0.033 (7) | 0.001 (5) |
C399 | 0.128 (13) | 0.062 (8) | 0.061 (8) | 0.002 (8) | 0.043 (8) | 0.009 (6) |
C406 | 0.108 (11) | 0.071 (9) | 0.060 (8) | 0.005 (8) | 0.007 (7) | 0.023 (7) |
C332 | 0.102 (10) | 0.078 (9) | 0.044 (6) | −0.001 (7) | 0.017 (6) | −0.026 (6) |
C335 | 0.103 (11) | 0.078 (9) | 0.058 (7) | 0.010 (8) | 0.011 (7) | −0.035 (7) |
C391 | 0.088 (9) | 0.069 (9) | 0.085 (10) | −0.002 (7) | 0.029 (7) | 0.026 (7) |
C387 | 0.156 (15) | 0.047 (7) | 0.066 (8) | −0.009 (8) | 0.045 (9) | 0.000 (6) |
C389 | 0.132 (12) | 0.042 (6) | 0.045 (6) | −0.006 (7) | 0.022 (7) | 0.000 (5) |
C358 | 0.087 (9) | 0.057 (7) | 0.063 (7) | 0.008 (6) | 0.018 (6) | 0.018 (6) |
C384 | 0.113 (10) | 0.032 (6) | 0.083 (9) | 0.002 (6) | 0.041 (8) | −0.001 (6) |
C377 | 0.100 (10) | 0.048 (7) | 0.082 (9) | −0.002 (6) | 0.027 (8) | 0.013 (6) |
C392 | 0.097 (11) | 0.097 (11) | 0.062 (8) | −0.006 (8) | 0.024 (7) | 0.031 (8) |
C311 | 0.103 (10) | 0.048 (7) | 0.056 (7) | 0.006 (6) | 0.026 (6) | 0.012 (5) |
C374 | 0.136 (13) | 0.044 (7) | 0.085 (10) | −0.004 (8) | 0.032 (9) | −0.001 (7) |
C376 | 0.127 (12) | 0.051 (7) | 0.062 (8) | −0.004 (7) | 0.020 (8) | 0.012 (6) |
C373 | 0.153 (15) | 0.038 (7) | 0.091 (11) | 0.001 (8) | 0.022 (10) | 0.007 (7) |
C318 | 0.19 (5) | 0.030 (5) | 0.039 (6) | 0.021 (10) | 0.047 (14) | 0.004 (4) |
C400 | 0.186 (18) | 0.071 (9) | 0.050 (7) | −0.026 (11) | 0.061 (10) | −0.006 (7) |
C322 | 0.104 (11) | 0.054 (8) | 0.113 (12) | −0.009 (7) | 0.020 (9) | −0.038 (8) |
C386 | 0.158 (14) | 0.048 (7) | 0.061 (8) | 0.000 (8) | 0.050 (8) | 0.005 (6) |
C404 | 0.107 (13) | 0.083 (11) | 0.124 (15) | −0.009 (10) | −0.009 (11) | 0.034 (11) |
C408 | 0.097 (12) | 0.111 (14) | 0.106 (13) | 0.001 (10) | −0.011 (10) | 0.052 (11) |
C317 | 0.19 (5) | 0.030 (5) | 0.039 (6) | 0.021 (10) | 0.047 (14) | 0.004 (4) |
C347 | 0.202 (17) | 0.044 (7) | 0.032 (5) | −0.003 (8) | 0.049 (8) | 0.001 (5) |
C323 | 0.135 (15) | 0.076 (10) | 0.067 (9) | −0.008 (9) | 0.025 (9) | −0.044 (8) |
C368 | 0.078 (11) | 0.089 (12) | 0.20 (2) | −0.012 (9) | −0.027 (12) | 0.073 (14) |
C407 | 0.107 (13) | 0.113 (14) | 0.106 (13) | 0.001 (10) | 0.012 (10) | 0.070 (12) |
C372 | 0.112 (14) | 0.109 (15) | 0.131 (17) | −0.022 (11) | −0.026 (12) | 0.053 (13) |
C367 | 0.103 (11) | 0.108 (13) | 0.073 (9) | −0.008 (9) | 0.026 (8) | 0.044 (9) |
C369 | 0.097 (12) | 0.085 (12) | 0.153 (18) | −0.020 (9) | −0.012 (11) | 0.064 (12) |
C366 | 0.116 (12) | 0.094 (11) | 0.084 (10) | −0.003 (9) | 0.023 (9) | 0.066 (9) |
C483 | 0.17 (3) | 0.035 (6) | 0.063 (8) | 0.013 (12) | 0.043 (14) | 0.006 (6) |
N335 | 0.31 (3) | 0.049 (8) | 0.130 (15) | 0.000 (13) | 0.15 (2) | 0.013 (9) |
C482 | 0.17 (3) | 0.035 (6) | 0.063 (8) | 0.013 (12) | 0.043 (14) | 0.006 (6) |
C403 | 0.166 (18) | 0.080 (11) | 0.120 (15) | 0.026 (11) | 0.063 (13) | 0.059 (11) |
I416 | 0.297 (11) | 0.123 (5) | 0.354 (16) | −0.109 (7) | 0.249 (12) | −0.162 (8) |
Zn48 | 0.207 (10) | 0.043 (3) | 0.089 (6) | 0.010 (5) | 0.102 (7) | −0.002 (3) |
I415 | 0.54 (2) | 0.180 (8) | 0.081 (3) | 0.248 (13) | 0.135 (7) | 0.077 (4) |
I409 | 0.184 (6) | 0.084 (4) | 0.069 (3) | −0.071 (3) | 0.087 (3) | −0.055 (3) |
Zn45 | 0.1438 (17) | 0.0309 (7) | 0.0383 (8) | −0.0072 (9) | 0.0492 (10) | −0.0056 (6) |
I410 | 0.337 (13) | 0.036 (2) | 0.065 (3) | 0.046 (5) | 0.096 (5) | 0.021 (2) |
I411 | 0.207 (7) | 0.231 (8) | 0.052 (2) | 0.142 (6) | −0.002 (3) | −0.042 (4) |
Zn46 | 0.1413 (19) | 0.0434 (8) | 0.023 (2) | 0.0234 (12) | 0.0124 (15) | −0.0041 (9) |
I412 | 0.462 (15) | 0.042 (3) | 0.041 (3) | −0.053 (5) | 0.035 (5) | 0.0001 (19) |
O3A | 0.077 (7) | 0.055 (6) | 0.085 (8) | 0.000 (5) | 0.032 (6) | −0.023 (6) |
C1A | 0.114 (12) | 0.037 (7) | 0.071 (10) | −0.007 (8) | 0.050 (9) | −0.011 (7) |
O2A | 0.112 (9) | 0.062 (7) | 0.059 (6) | −0.017 (6) | 0.003 (6) | 0.030 (6) |
O1A | 0.100 (8) | 0.076 (8) | 0.066 (7) | 0.022 (6) | 0.033 (6) | 0.039 (6) |
C12A | 0.073 (9) | 0.036 (7) | 0.080 (10) | 0.002 (6) | 0.005 (8) | −0.012 (7) |
C9A | 0.099 (12) | 0.045 (9) | 0.093 (12) | −0.017 (8) | −0.026 (10) | 0.031 (9) |
C6A | 0.123 (13) | 0.035 (7) | 0.068 (9) | 0.018 (8) | 0.052 (9) | 0.017 (7) |
C5A | 0.093 (10) | 0.038 (7) | 0.072 (9) | 0.005 (7) | 0.035 (8) | 0.012 (7) |
C14A | 0.096 (13) | 0.090 (14) | 0.087 (13) | −0.016 (11) | 0.012 (10) | 0.047 (11) |
C4A | 0.074 (8) | 0.041 (7) | 0.052 (7) | 0.002 (6) | 0.020 (6) | 0.001 (6) |
C8A | 0.082 (10) | 0.041 (7) | 0.075 (10) | −0.005 (7) | −0.004 (8) | 0.014 (7) |
C11A | 0.101 (13) | 0.054 (10) | 0.123 (16) | 0.009 (9) | −0.025 (12) | −0.043 (10) |
C15A | 0.16 (2) | 0.106 (18) | 0.14 (2) | −0.030 (16) | 0.089 (17) | −0.073 (16) |
C7A | 0.068 (8) | 0.036 (7) | 0.069 (9) | −0.006 (6) | 0.003 (7) | 0.003 (6) |
C2A | 0.094 (10) | 0.051 (8) | 0.056 (8) | −0.014 (7) | 0.041 (7) | −0.014 (7) |
C13A | 0.093 (12) | 0.052 (9) | 0.091 (12) | 0.019 (8) | 0.004 (10) | 0.000 (9) |
Zn42 | 0.132 (14) | 0.074 (11) | 0.23 (3) | 0.025 (10) | 0.023 (18) | −0.046 (14) |
I403 | 0.120 (6) | 0.052 (4) | 0.23 (2) | −0.006 (4) | −0.025 (9) | 0.027 (7) |
I404 | 0.160 (9) | 0.188 (16) | 0.34 (3) | 0.010 (10) | 0.059 (14) | −0.155 (19) |
I406 | 0.281 (11) | 0.067 (4) | 0.148 (7) | −0.033 (5) | 0.110 (7) | −0.050 (4) |
Zn43 | 0.256 (14) | 0.047 (7) | 0.030 (5) | 0.025 (7) | 0.070 (6) | 0.012 (4) |
I405 | 0.244 (8) | 0.110 (4) | 0.074 (3) | 0.088 (5) | 0.090 (3) | 0.051 (2) |
C371 | 0.083 (10) | 0.134 (16) | 0.112 (14) | −0.031 (10) | −0.003 (9) | 0.058 (12) |
C3A | 0.077 (8) | 0.048 (7) | 0.038 (6) | −0.007 (6) | 0.037 (6) | −0.002 (5) |
C401 | 0.23 (2) | 0.067 (11) | 0.133 (17) | −0.070 (14) | 0.115 (18) | −0.045 (12) |
C405 | 0.108 (13) | 0.105 (14) | 0.115 (14) | −0.002 (10) | 0.005 (10) | 0.064 (12) |
I407 | 0.145 (11) | 0.096 (8) | 0.44 (4) | 0.046 (8) | −0.102 (14) | −0.166 (16) |
I408 | 0.114 (8) | 0.101 (9) | 0.48 (4) | 0.008 (6) | 0.064 (11) | 0.141 (16) |
C10A | 0.092 (12) | 0.038 (9) | 0.143 (18) | 0.002 (8) | −0.034 (12) | −0.010 (10) |
Zn49 | 0.123 (13) | 0.051 (7) | 0.052 (9) | 0.012 (7) | 0.034 (7) | −0.009 (5) |
I418 | 0.196 (14) | 0.055 (3) | 0.097 (5) | 0.001 (5) | 0.075 (8) | −0.008 (3) |
I417 | 0.133 (6) | 0.099 (7) | 0.098 (5) | 0.021 (4) | 0.040 (4) | −0.010 (4) |
C395 | 0.100 (13) | 0.17 (2) | 0.147 (18) | 0.011 (13) | 0.023 (12) | 0.111 (17) |
C394 | 0.090 (11) | 0.17 (2) | 0.158 (19) | 0.022 (12) | 0.030 (11) | 0.122 (17) |
C383 | 0.17 (3) | 0.035 (6) | 0.063 (8) | 0.013 (12) | 0.043 (14) | 0.006 (6) |
C382 | 0.17 (3) | 0.035 (6) | 0.063 (8) | 0.013 (12) | 0.043 (14) | 0.006 (6) |
C417 | 0.19 (5) | 0.030 (5) | 0.039 (6) | 0.021 (10) | 0.047 (14) | 0.004 (4) |
C418 | 0.19 (5) | 0.030 (5) | 0.039 (6) | 0.021 (10) | 0.047 (14) | 0.004 (4) |
Geometric parameters (Å, º) top I302—Zn31 | 2.550 (2) | C388—C380 | 1.474 (16) |
I308—Zn34 | 2.532 (2) | C388—C387 | 1.390 (17) |
I309—Zn35 | 2.537 (9) | C388—C389 | 1.405 (17) |
I303—Zn32 | 2.539 (3) | C350—H350 | 0.9500 |
I307—Zn34 | 2.531 (2) | C350—C351 | 1.379 (13) |
I305—Zn33 | 2.536 (6) | C337—H337 | 0.9500 |
I304—Zn32 | 2.536 (3) | C337—C338 | 1.369 (15) |
I310—Zn35 | 2.547 (9) | C305—H305 | 0.9500 |
I301—Zn31 | 2.522 (2) | C305—C304 | 1.324 (16) |
I318—Zn39 | 2.536 (8) | N324—C368 | 1.34 (2) |
I306—Zn33 | 2.523 (6) | N324—C372 | 1.32 (2) |
I312—Zn36 | 2.536 (9) | N324—Zn47 | 2.064 (16) |
I317—Zn39 | 2.536 (7) | C365—H365 | 0.9500 |
I311—Zn36 | 2.520 (9) | C365—C364 | 1.368 (17) |
I313—Zn37 | 2.541 (3) | C315—H315 | 0.9500 |
I314—Zn37 | 2.538 (3) | C315—C314 | 1.388 (15) |
Zn31—N301 | 2.069 (9) | C351—H351 | 0.9500 |
Zn31—N311i | 2.058 (9) | C396—C393 | 1.478 (18) |
Zn31—I402 | 2.338 (12) | C301—H301 | 0.9500 |
Zn31—I401 | 2.657 (13) | C301—C302 | 1.360 (15) |
Zn35—N318 | 2.063 (12) | C320—H320 | 0.9500 |
Zn35—N319 | 2.074 (13) | C354—H354 | 0.9500 |
Zn34—N313 | 2.080 (9) | C329—H329 | 0.9500 |
Zn34—N312 | 2.033 (11) | C329—C328 | 1.362 (17) |
Zn34—I407 | 2.456 (14) | C349—H349 | 0.9500 |
Zn34—I408 | 2.531 (14) | C381—C385 | 1.358 (16) |
Zn36—N323 | 2.051 (13) | C381—C482 | 1.39 (2) |
Zn36—N317ii | 2.12 (2) | C381—C382 | 1.39 (2) |
I315—Zn38 | 2.517 (6) | C338—H338 | 0.9500 |
Zn39—N331 | 2.071 (13) | C304—H304 | 0.9500 |
Zn39—N330 | 2.068 (12) | C378—C375 | 1.487 (15) |
Zn33—N306 | 2.070 (10) | C364—H364 | 0.9500 |
Zn33—N307 | 2.101 (11) | C393—C392 | 1.37 (2) |
Zn32—N305 | 2.087 (10) | C393—C394 | 1.41 (2) |
Zn32—N336iii | 2.078 (13) | C370—C369 | 1.36 (2) |
I316—Zn38 | 2.515 (6) | C370—C371 | 1.39 (2) |
Zn37—N325 | 2.114 (10) | C375—C374 | 1.41 (2) |
Zn37—N324 | 2.095 (12) | C375—C376 | 1.407 (17) |
Zn38—N329 | 2.113 (10) | C398—C406 | 1.48 (2) |
Zn38—N335iv | 2.130 (18) | C312—H312 | 0.9500 |
N316—C344 | 1.320 (11) | C312—C313 | 1.388 (18) |
N316—C343 | 1.349 (11) | C333—H333 | 0.9500 |
N309—C324 | 1.357 (14) | C333—C332 | 1.36 (2) |
N309—C325 | 1.341 (13) | C328—H328 | 0.9500 |
N321—C360 | 1.335 (14) | C390—H390 | 0.9500 |
N321—C361 | 1.361 (13) | C390—C389 | 1.369 (18) |
N308—C324 | 1.301 (15) | C314—H314 | 0.9500 |
N308—C326 | 1.347 (14) | C302—H302 | 0.9500 |
N314—C344 | 1.333 (12) | C359—H359 | 0.9500 |
N314—C342 | 1.352 (12) | C359—C358 | 1.364 (18) |
N315—C343 | 1.319 (12) | C385—H385 | 0.9500 |
N315—C342 | 1.326 (12) | C385—C384 | 1.374 (17) |
N310—C325 | 1.339 (15) | C402—H402 | 0.9500 |
N310—C326 | 1.334 (14) | C402—N335 | 1.26 (4) |
N303—C306 | 1.329 (14) | C402—C403 | 1.36 (3) |
N303—C307 | 1.347 (13) | C310—H310 | 0.9500 |
N323—C365 | 1.329 (15) | C310—C311 | 1.393 (17) |
N323—C366 | 1.380 (19) | C313—H313 | 0.9500 |
N323—Zn46 | 2.049 (15) | C336—H336 | 0.9500 |
N318—C350 | 1.342 (14) | C336—C335 | 1.36 (2) |
N318—C354 | 1.364 (13) | C346—H346 | 0.9500 |
N318—Zn45 | 2.061 (13) | C346—C347 | 1.371 (16) |
N318—Zn55 | 2.22 (6) | C399—C400 | 1.37 (2) |
N302—C306 | 1.344 (13) | C399—C403 | 1.37 (2) |
N302—C308 | 1.348 (13) | C406—C407 | 1.37 (2) |
N319—C355 | 1.366 (15) | C406—C405 | 1.39 (2) |
N319—C359 | 1.319 (17) | C332—H332 | 0.9500 |
N319—Zn45 | 2.072 (14) | C335—H335 | 0.9500 |
N328—C379 | 1.325 (14) | C391—H391 | 0.9500 |
N328—C380 | 1.358 (14) | C391—C392 | 1.36 (2) |
N313—C341 | 1.304 (13) | C387—H387 | 0.9500 |
N313—C337 | 1.345 (14) | C387—C386 | 1.375 (19) |
N317—C348 | 1.333 (14) | C389—H389 | 0.9500 |
N317—C347 | 1.333 (17) | C358—H358 | 0.9500 |
N317—Zn46v | 2.01 (3) | C384—H384 | 0.9500 |
N306—C314 | 1.316 (14) | C377—H377 | 0.9500 |
N306—C318 | 1.36 (2) | C377—C376 | 1.400 (19) |
N306—Zn43 | 2.090 (12) | C392—H392 | 0.9500 |
N306—Zn53 | 2.16 (9) | C311—H311 | 0.9500 |
N306—C418 | 1.36 (2) | C374—H374 | 0.9500 |
N301—C305 | 1.374 (14) | C374—C373 | 1.391 (19) |
N301—C301 | 1.322 (15) | C376—H376 | 0.9500 |
N311—C330 | 1.303 (15) | C373—H373 | 0.9500 |
N311—C329 | 1.354 (15) | C318—H318 | 0.9500 |
N312—C336 | 1.314 (16) | C318—C317 | 1.339 (19) |
N312—C332 | 1.362 (16) | C400—H400 | 0.9500 |
N304—C308 | 1.328 (14) | C400—C401 | 1.42 (2) |
N304—C307 | 1.328 (14) | C322—H322 | 0.9500 |
N326—C380 | 1.310 (15) | C322—C323 | 1.41 (2) |
N326—C378 | 1.337 (15) | C386—H386 | 0.9500 |
N320—C360 | 1.327 (15) | C404—H404 | 0.9500 |
N320—C362 | 1.358 (14) | C404—C405 | 1.40 (2) |
N307—C319 | 1.302 (17) | C408—H408 | 0.9500 |
N307—C323 | 1.32 (2) | C408—C407 | 1.35 (2) |
N307—Zn43 | 2.046 (13) | C317—H317 | 0.9500 |
N307—Zn53 | 1.83 (9) | C347—H347 | 0.9500 |
N327—C379 | 1.332 (14) | C323—H323 | 0.9500 |
N327—C378 | 1.325 (15) | C368—H368 | 0.9500 |
N333—C397 | 1.342 (17) | C368—C369 | 1.33 (2) |
N333—C396 | 1.325 (15) | C407—H407 | 0.9500 |
N305—C312 | 1.352 (16) | C372—H372 | 0.9500 |
N305—C311 | 1.336 (16) | C372—C371 | 1.40 (2) |
N305—Zn42 | 2.100 (18) | C367—H367 | 0.9500 |
C345—C343 | 1.470 (12) | C367—C366 | 1.35 (2) |
C345—C349 | 1.374 (15) | C369—H369 | 0.9500 |
C345—C346 | 1.380 (15) | C366—H366 | 0.9500 |
C344—C352 | 1.472 (12) | C483—H483 | 0.9500 |
C360—C357 | 1.494 (15) | C483—C482 | 1.36 (2) |
C327—C325 | 1.462 (15) | N335—Zn48i | 2.097 (17) |
C327—C331 | 1.395 (15) | N335—C401 | 1.29 (3) |
C327—C328 | 1.367 (17) | C482—H482 | 0.9500 |
N322—C361 | 1.325 (15) | C403—H403 | 0.9500 |
N322—C362 | 1.331 (15) | I416—Zn48 | 2.515 (12) |
C324—C321 | 1.481 (15) | Zn48—I415 | 2.527 (12) |
N334—C397 | 1.329 (18) | I409—Zn45 | 2.534 (10) |
N334—C398 | 1.340 (16) | Zn45—I410 | 2.545 (10) |
N331—C391 | 1.329 (16) | I411—Zn46 | 2.519 (12) |
N331—Zn49 | 2.052 (16) | Zn46—I412 | 2.532 (12) |
N331—Zn59 | 2.07 (11) | Zn47—I413 | 2.484 (12) |
N331—C395 | 1.36 (2) | Zn47—I414 | 2.569 (13) |
C326—C334 | 1.486 (17) | O3A—C12A | 1.375 (19) |
C352—C353 | 1.373 (14) | O3A—C15A | 1.441 (15) |
C352—C351 | 1.376 (13) | C1A—H1A | 0.9500 |
N332—C396 | 1.337 (17) | C1A—C6A | 1.404 (15) |
N332—C398 | 1.317 (16) | C1A—C2A | 1.372 (15) |
N336—C404 | 1.30 (2) | O2A—C14A | 1.427 (16) |
N336—C408 | 1.33 (2) | O2A—C8A | 1.39 (2) |
N336—Zn42vi | 1.99 (3) | O1A—H1AA | 0.8400 |
C361—C363 | 1.469 (15) | O1A—C13A | 1.417 (16) |
C334—C333 | 1.378 (16) | C12A—C11A | 1.380 (13) |
C334—C335 | 1.383 (16) | C12A—C7A | 1.384 (13) |
C342—C339 | 1.488 (13) | C9A—H9A | 0.9500 |
N330—C390 | 1.353 (16) | C9A—C8A | 1.375 (13) |
N330—C386 | 1.334 (17) | C9A—C10A | 1.371 (14) |
N330—Zn49 | 2.043 (15) | C6A—H6A | 0.9500 |
N330—Zn59 | 2.15 (10) | C6A—C5A | 1.383 (14) |
C357—C356 | 1.368 (17) | C5A—C4A | 1.419 (13) |
C357—C358 | 1.380 (16) | C5A—C13A | 1.489 (15) |
C348—H348 | 0.9500 | C14A—H14A | 0.9800 |
C348—C349 | 1.384 (13) | C14A—H14B | 0.9800 |
C340—H340 | 0.9500 | C14A—H14C | 0.9800 |
C340—C339 | 1.406 (14) | C4A—C7A | 1.512 (17) |
C340—C341 | 1.372 (14) | C4A—C3A | 1.382 (14) |
C331—H331 | 0.9500 | C8A—C7A | 1.382 (13) |
C331—C330 | 1.372 (16) | C11A—H11A | 0.9500 |
C339—C338 | 1.392 (14) | C11A—C10A | 1.366 (14) |
C303—C306 | 1.491 (13) | C15A—H15A | 0.9800 |
C303—C304 | 1.392 (15) | C15A—H15B | 0.9800 |
C303—C302 | 1.383 (15) | C15A—H15C | 0.9800 |
C356—H356 | 0.9500 | C2A—H2A | 0.9500 |
C356—C355 | 1.356 (16) | C2A—C3A | 1.396 (14) |
C321—C320 | 1.368 (18) | C13A—H13A | 0.9900 |
C321—C322 | 1.374 (18) | C13A—H13B | 0.9900 |
N325—C377 | 1.338 (18) | I509—Zn55 | 2.526 (18) |
N325—C373 | 1.331 (18) | I510—Zn55 | 2.554 (18) |
N325—Zn47 | 2.084 (14) | Zn42—I403 | 2.536 (16) |
C316—C308 | 1.472 (14) | Zn42—I404 | 2.537 (16) |
C316—C315 | 1.374 (15) | I406—Zn43 | 2.545 (11) |
C316—C317 | 1.39 (2) | Zn43—I405 | 2.503 (11) |
C316—C417 | 1.39 (2) | I506—Zn53 | 2.538 (18) |
C330—H330 | 0.9500 | Zn53—I505 | 2.520 (18) |
N329—C384 | 1.332 (17) | C371—H371 | 0.9500 |
N329—C483 | 1.36 (2) | C3A—H3A | 0.9500 |
N329—Zn48 | 2.106 (12) | C401—H401 | 0.9500 |
N329—C383 | 1.37 (2) | C405—H405 | 0.9500 |
C341—H341 | 0.9500 | C10A—H10A | 0.9500 |
C379—C381 | 1.475 (15) | Zn49—I418 | 2.537 (12) |
C319—H319 | 0.9500 | Zn49—I417 | 2.529 (12) |
C319—C320 | 1.399 (16) | I518—Zn59 | 2.40 (10) |
C397—C399 | 1.459 (19) | I517—Zn59 | 2.58 (9) |
C355—H355 | 0.9500 | C395—H395 | 0.9500 |
C363—C364 | 1.368 (18) | C395—C394 | 1.35 (2) |
C363—C367 | 1.433 (16) | C394—H394 | 0.9500 |
C309—C307 | 1.477 (14) | C383—H383 | 0.9500 |
C309—C310 | 1.385 (15) | C383—C382 | 1.36 (2) |
C309—C313 | 1.369 (15) | C382—H382 | 0.9500 |
C362—C370 | 1.445 (19) | C417—H417 | 0.9500 |
C353—H353 | 0.9500 | C417—C418 | 1.34 (2) |
C353—C354 | 1.378 (14) | C418—H418 | 0.9500 |
| | | |
I301—Zn31—I302 | 124.70 (7) | C385—C381—C379 | 123.2 (11) |
N301—Zn31—I302 | 105.6 (3) | C385—C381—C482 | 117.1 (15) |
N301—Zn31—I301 | 108.1 (3) | C385—C381—C382 | 116.7 (13) |
N301—Zn31—I402 | 105.6 (5) | C482—C381—C379 | 118.5 (13) |
N301—Zn31—I401 | 96.8 (6) | C382—C381—C379 | 119.3 (13) |
N311i—Zn31—I302 | 106.4 (3) | C339—C338—H338 | 120.8 |
N311i—Zn31—I301 | 107.9 (3) | C337—C338—C339 | 118.5 (10) |
N311i—Zn31—N301 | 101.7 (3) | C337—C338—H338 | 120.8 |
N311i—Zn31—I402 | 123.3 (6) | C303—C304—H304 | 120.3 |
N311i—Zn31—I401 | 111.1 (5) | C305—C304—C303 | 119.5 (10) |
I402—Zn31—I401 | 113.7 (6) | C305—C304—H304 | 120.3 |
I309—Zn35—I310 | 127.7 (4) | N326—C378—C375 | 117.4 (10) |
N318—Zn35—I309 | 102.2 (5) | N327—C378—N326 | 126.5 (10) |
N318—Zn35—I310 | 107.4 (5) | N327—C378—C375 | 115.9 (11) |
N318—Zn35—N319 | 100.5 (5) | C363—C364—C365 | 121.1 (10) |
N319—Zn35—I309 | 110.6 (6) | C363—C364—H364 | 119.4 |
N319—Zn35—I310 | 105.1 (5) | C365—C364—H364 | 119.4 |
I307—Zn34—I308 | 120.58 (9) | C392—C393—C396 | 123.0 (12) |
N313—Zn34—I308 | 107.2 (3) | C392—C393—C394 | 116.3 (13) |
N313—Zn34—I307 | 110.3 (3) | C394—C393—C396 | 120.6 (14) |
N313—Zn34—I407 | 107.5 (5) | C369—C370—C362 | 124.2 (13) |
N313—Zn34—I408 | 102.3 (5) | C369—C370—C371 | 115.2 (15) |
N312—Zn34—I308 | 107.5 (3) | C371—C370—C362 | 120.6 (12) |
N312—Zn34—I307 | 107.5 (3) | C374—C375—C378 | 119.6 (11) |
N312—Zn34—N313 | 102.1 (4) | C376—C375—C378 | 123.0 (12) |
N312—Zn34—I407 | 110.7 (6) | C376—C375—C374 | 117.3 (12) |
N312—Zn34—I408 | 114.4 (6) | N334—C398—C406 | 116.8 (12) |
I407—Zn34—I408 | 117.9 (7) | N332—C398—N334 | 124.0 (14) |
I311—Zn36—I312 | 126.7 (6) | N332—C398—C406 | 119.2 (12) |
N323—Zn36—I312 | 106.4 (5) | N305—C312—H312 | 119.3 |
N323—Zn36—I311 | 107.3 (6) | N305—C312—C313 | 121.4 (11) |
N323—Zn36—N317ii | 101.0 (7) | C313—C312—H312 | 119.3 |
N317ii—Zn36—I312 | 107.0 (6) | C334—C333—H333 | 119.9 |
N317ii—Zn36—I311 | 105.7 (6) | C332—C333—C334 | 120.3 (12) |
I318—Zn39—I317 | 125.4 (4) | C332—C333—H333 | 119.9 |
N331—Zn39—I318 | 104.9 (5) | C327—C328—H328 | 120.0 |
N331—Zn39—I317 | 108.3 (5) | C329—C328—C327 | 120.1 (11) |
N330—Zn39—I318 | 107.4 (5) | C329—C328—H328 | 120.0 |
N330—Zn39—I317 | 106.8 (5) | N330—C390—H390 | 118.1 |
N330—Zn39—N331 | 101.7 (5) | N330—C390—C389 | 123.8 (13) |
I306—Zn33—I305 | 126.1 (3) | C389—C390—H390 | 118.1 |
N306—Zn33—I305 | 103.2 (4) | N306—C314—C315 | 123.3 (10) |
N306—Zn33—I306 | 110.7 (4) | N306—C314—H314 | 118.4 |
N306—Zn33—N307 | 98.6 (4) | C315—C314—H314 | 118.4 |
N307—Zn33—I305 | 109.5 (4) | C303—C302—H302 | 120.4 |
N307—Zn33—I306 | 105.5 (4) | C301—C302—C303 | 119.2 (11) |
I304—Zn32—I303 | 121.39 (16) | C301—C302—H302 | 120.4 |
N305—Zn32—I303 | 110.9 (3) | N319—C359—H359 | 118.6 |
N305—Zn32—I304 | 106.8 (3) | N319—C359—C358 | 122.9 (11) |
N336iii—Zn32—I303 | 106.2 (3) | C358—C359—H359 | 118.6 |
N336iii—Zn32—I304 | 108.3 (4) | C381—C385—H385 | 120.0 |
N336iii—Zn32—N305 | 101.3 (5) | C381—C385—C384 | 120.0 (12) |
I314—Zn37—I313 | 121.60 (10) | C384—C385—H385 | 120.0 |
N325—Zn37—I313 | 109.8 (3) | N335—C402—H402 | 117.4 |
N325—Zn37—I314 | 107.8 (3) | N335—C402—C403 | 125 (3) |
N324—Zn37—I313 | 104.0 (4) | C403—C402—H402 | 117.4 |
N324—Zn37—I314 | 111.4 (4) | C309—C310—H310 | 120.2 |
N324—Zn37—N325 | 100.2 (5) | C309—C310—C311 | 119.6 (11) |
I316—Zn38—I315 | 127.43 (18) | C311—C310—H310 | 120.2 |
N329—Zn38—I315 | 108.4 (5) | C309—C313—C312 | 120.3 (11) |
N329—Zn38—I316 | 105.4 (4) | C309—C313—H313 | 119.9 |
N329—Zn38—N335iv | 94.6 (6) | C312—C313—H313 | 119.9 |
N335iv—Zn38—I315 | 117.2 (9) | N312—C336—H336 | 117.5 |
N335iv—Zn38—I316 | 98.6 (8) | N312—C336—C335 | 124.9 (12) |
C344—N316—C343 | 116.0 (8) | C335—C336—H336 | 117.5 |
C325—N309—C324 | 114.1 (10) | C345—C346—H346 | 119.7 |
C360—N321—C361 | 113.0 (10) | C347—C346—C345 | 120.6 (11) |
C324—N308—C326 | 114.2 (10) | C347—C346—H346 | 119.7 |
C344—N314—C342 | 114.5 (7) | C400—C399—C397 | 120.8 (15) |
C343—N315—C342 | 116.5 (8) | C400—C399—C403 | 116.8 (16) |
C326—N310—C325 | 114.8 (9) | C403—C399—C397 | 122.2 (17) |
C306—N303—C307 | 115.1 (8) | C407—C406—C398 | 122.9 (14) |
C365—N323—Zn36 | 121.6 (10) | C407—C406—C405 | 116.1 (16) |
C365—N323—C366 | 117.7 (11) | C405—C406—C398 | 120.9 (13) |
C365—N323—Zn46 | 125.8 (10) | N312—C332—H332 | 118.6 |
C366—N323—Zn36 | 120.4 (8) | C333—C332—N312 | 122.8 (11) |
C366—N323—Zn46 | 116.1 (9) | C333—C332—H332 | 118.6 |
C350—N318—Zn35 | 122.9 (7) | C334—C335—H335 | 120.2 |
C350—N318—C354 | 117.5 (9) | C336—C335—C334 | 119.5 (12) |
C350—N318—Zn45 | 121.4 (7) | C336—C335—H335 | 120.2 |
C350—N318—Zn55 | 114.2 (15) | N331—C391—H391 | 118.6 |
C354—N318—Zn35 | 119.4 (8) | N331—C391—C392 | 122.7 (14) |
C354—N318—Zn45 | 120.8 (8) | C392—C391—H391 | 118.6 |
C354—N318—Zn55 | 121.8 (19) | C388—C387—H387 | 120.8 |
C306—N302—C308 | 114.7 (9) | C386—C387—C388 | 118.4 (13) |
C355—N319—Zn35 | 123.2 (10) | C386—C387—H387 | 120.8 |
C355—N319—Zn45 | 121.2 (10) | C388—C389—H389 | 121.0 |
C359—N319—Zn35 | 118.6 (8) | C390—C389—C388 | 118.1 (12) |
C359—N319—C355 | 118.1 (10) | C390—C389—H389 | 121.0 |
C359—N319—Zn45 | 120.5 (8) | C357—C358—H358 | 120.5 |
C379—N328—C380 | 115.4 (10) | C359—C358—C357 | 119.0 (13) |
C341—N313—Zn34 | 122.5 (7) | C359—C358—H358 | 120.5 |
C341—N313—C337 | 117.9 (9) | N329—C384—C385 | 122.1 (11) |
C337—N313—Zn34 | 119.6 (7) | N329—C384—H384 | 119.0 |
C348—N317—Zn36v | 123.3 (8) | C385—C384—H384 | 119.0 |
C348—N317—Zn46v | 121.0 (8) | N325—C377—H377 | 119.2 |
C347—N317—Zn36v | 118.0 (8) | N325—C377—C376 | 121.6 (12) |
C347—N317—C348 | 118.3 (9) | C376—C377—H377 | 119.2 |
C347—N317—Zn46v | 120.5 (8) | C393—C392—H392 | 119.6 |
C314—N306—Zn33 | 123.7 (7) | C391—C392—C393 | 120.8 (13) |
C314—N306—C318 | 116.0 (12) | C391—C392—H392 | 119.6 |
C314—N306—Zn43 | 124.1 (8) | N305—C311—C310 | 121.9 (11) |
C314—N306—Zn53 | 134 (2) | N305—C311—H311 | 119.1 |
C314—N306—C418 | 115.3 (15) | C310—C311—H311 | 119.1 |
C318—N306—Zn33 | 120.3 (10) | C375—C374—H374 | 120.0 |
C418—N306—Zn43 | 117.8 (13) | C373—C374—C375 | 120.0 (14) |
C305—N301—Zn31 | 122.9 (8) | C373—C374—H374 | 120.0 |
C301—N301—Zn31 | 120.7 (7) | C375—C376—H376 | 120.4 |
C301—N301—C305 | 116.2 (9) | C377—C376—C375 | 119.1 (13) |
C330—N311—Zn31iv | 121.2 (7) | C377—C376—H376 | 120.4 |
C330—N311—C329 | 116.9 (10) | N325—C373—C374 | 121.2 (15) |
C329—N311—Zn31iv | 121.7 (9) | N325—C373—H373 | 119.4 |
C336—N312—Zn34 | 121.1 (9) | C374—C373—H373 | 119.4 |
C336—N312—C332 | 115.7 (12) | N306—C318—H318 | 118.3 |
C332—N312—Zn34 | 123.2 (9) | C317—C318—N306 | 123.4 (16) |
C308—N304—C307 | 115.7 (9) | C317—C318—H318 | 118.3 |
C380—N326—C378 | 114.8 (9) | C399—C400—H400 | 122.2 |
C360—N320—C362 | 115.9 (10) | C399—C400—C401 | 116 (2) |
C319—N307—Zn33 | 122.7 (10) | C401—C400—H400 | 122.2 |
C319—N307—C323 | 118.2 (11) | C321—C322—H322 | 120.8 |
C319—N307—Zn43 | 125.4 (11) | C321—C322—C323 | 118.4 (15) |
C319—N307—Zn53 | 111.7 (17) | C323—C322—H322 | 120.8 |
C323—N307—Zn33 | 118.4 (9) | N330—C386—C387 | 124.1 (12) |
C323—N307—Zn43 | 115.7 (9) | N330—C386—H386 | 117.9 |
C323—N307—Zn53 | 129.1 (18) | C387—C386—H386 | 117.9 |
C378—N327—C379 | 113.9 (9) | N336—C404—H404 | 119.7 |
C396—N333—C397 | 114.8 (12) | N336—C404—C405 | 120.6 (17) |
C312—N305—Zn32 | 117.0 (8) | C405—C404—H404 | 119.7 |
C312—N305—Zn42 | 129.7 (12) | N336—C408—H408 | 117.9 |
C311—N305—Zn32 | 124.4 (8) | N336—C408—C407 | 124.2 (15) |
C311—N305—C312 | 118.7 (10) | C407—C408—H408 | 117.9 |
C311—N305—Zn42 | 111.4 (12) | C316—C317—H317 | 120.2 |
C349—C345—C343 | 120.8 (9) | C318—C317—C316 | 119.7 (16) |
C349—C345—C346 | 117.8 (9) | C318—C317—H317 | 120.2 |
C346—C345—C343 | 121.4 (9) | N317—C347—C346 | 121.5 (11) |
N316—C344—N314 | 125.0 (8) | N317—C347—H347 | 119.2 |
N316—C344—C352 | 117.4 (8) | C346—C347—H347 | 119.2 |
N314—C344—C352 | 117.6 (8) | N307—C323—C322 | 122.9 (14) |
N321—C360—C357 | 115.8 (11) | N307—C323—H323 | 118.6 |
N320—C360—N321 | 125.8 (10) | C322—C323—H323 | 118.6 |
N320—C360—C357 | 118.4 (9) | N324—C368—H368 | 118.9 |
C331—C327—C325 | 121.3 (11) | C369—C368—N324 | 122.3 (17) |
C328—C327—C325 | 122.0 (10) | C369—C368—H368 | 118.9 |
C328—C327—C331 | 116.8 (10) | C406—C407—H407 | 120.1 |
C361—N322—C362 | 115.8 (10) | C408—C407—C406 | 119.8 (15) |
N309—C324—C321 | 115.7 (11) | C408—C407—H407 | 120.1 |
N308—C324—N309 | 126.5 (10) | N324—C372—H372 | 120.6 |
N308—C324—C321 | 117.8 (10) | N324—C372—C371 | 118.7 (18) |
C397—N334—C398 | 117.1 (12) | C371—C372—H372 | 120.6 |
N309—C325—C327 | 118.0 (11) | C363—C367—H367 | 120.6 |
N310—C325—N309 | 124.7 (10) | C366—C367—C363 | 118.8 (15) |
N310—C325—C327 | 117.3 (9) | C366—C367—H367 | 120.6 |
C391—N331—Zn39 | 124.7 (11) | C370—C369—H369 | 119.0 |
C391—N331—Zn49 | 121.6 (11) | C368—C369—C370 | 122.0 (16) |
C391—N331—Zn59 | 140 (2) | C368—C369—H369 | 119.0 |
C391—N331—C395 | 117.9 (13) | N323—C366—H366 | 118.7 |
C395—N331—Zn49 | 120.5 (10) | C367—C366—N323 | 122.7 (12) |
N308—C326—C334 | 117.6 (10) | C367—C366—H366 | 118.7 |
N310—C326—N308 | 125.7 (11) | N329—C483—H483 | 119.2 |
N310—C326—C334 | 116.6 (10) | C482—C483—N329 | 122 (2) |
C353—C352—C344 | 121.0 (8) | C482—C483—H483 | 119.2 |
C353—C352—C351 | 118.2 (9) | C402—N335—Zn38i | 132 (2) |
C351—C352—C344 | 120.8 (9) | C402—N335—Zn48i | 104 (2) |
N316—C343—C345 | 117.4 (8) | C402—N335—C401 | 115.7 (18) |
N315—C343—N316 | 123.4 (8) | C401—N335—Zn38i | 112 (2) |
N315—C343—C345 | 119.1 (8) | C401—N335—Zn48i | 140 (2) |
C398—N332—C396 | 114.7 (11) | C381—C482—H482 | 120.5 |
C404—N336—Zn32vi | 118.3 (12) | C483—C482—C381 | 119 (2) |
C404—N336—C408 | 118.4 (15) | C483—C482—H482 | 120.5 |
C404—N336—Zn42vi | 130.0 (14) | C402—C403—C399 | 120 (2) |
C408—N336—Zn32vi | 122.8 (11) | C402—C403—H403 | 119.9 |
C408—N336—Zn42vi | 111.5 (13) | C399—C403—H403 | 119.9 |
N321—C361—C363 | 116.0 (10) | N329—Zn48—I416 | 115.8 (6) |
N322—C361—N321 | 126.0 (10) | N329—Zn48—I415 | 97.4 (6) |
N322—C361—C363 | 117.9 (10) | N335iv—Zn48—N329 | 95.7 (6) |
C333—C334—C326 | 121.4 (10) | N335iv—Zn48—I416 | 120.3 (10) |
C333—C334—C335 | 116.6 (13) | N335iv—Zn48—I415 | 95.1 (9) |
C335—C334—C326 | 122.0 (11) | I416—Zn48—I415 | 126.1 (4) |
N314—C342—C339 | 117.9 (8) | N318—Zn45—N319 | 100.6 (6) |
N315—C342—N314 | 124.4 (9) | N318—Zn45—I409 | 106.5 (6) |
N315—C342—C339 | 117.6 (8) | N318—Zn45—I410 | 108.1 (5) |
C390—N330—Zn39 | 121.6 (9) | N319—Zn45—I409 | 108.5 (6) |
C390—N330—Zn49 | 124.9 (10) | N319—Zn45—I410 | 109.1 (5) |
C390—N330—Zn59 | 111 (3) | I409—Zn45—I410 | 122.0 (5) |
C386—N330—Zn39 | 121.4 (9) | N323—Zn46—I411 | 109.1 (7) |
C386—N330—C390 | 116.8 (11) | N323—Zn46—I412 | 104.3 (7) |
C386—N330—Zn49 | 118.1 (9) | N317ii—Zn46—N323 | 104.7 (10) |
C386—N330—Zn59 | 132 (3) | N317ii—Zn46—I411 | 104.5 (8) |
C356—C357—C360 | 121.0 (9) | N317ii—Zn46—I412 | 109.8 (8) |
C356—C357—C358 | 118.4 (11) | I411—Zn46—I412 | 123.2 (9) |
C358—C357—C360 | 120.6 (11) | N325—Zn47—I413 | 120.2 (6) |
N317—C348—H348 | 118.5 | N325—Zn47—I414 | 95.1 (6) |
N317—C348—C349 | 123.0 (10) | N324—Zn47—N325 | 102.2 (6) |
C349—C348—H348 | 118.5 | N324—Zn47—I413 | 120.3 (7) |
C339—C340—H340 | 120.9 | N324—Zn47—I414 | 91.6 (6) |
C341—C340—H340 | 120.9 | I413—Zn47—I414 | 121.3 (5) |
C341—C340—C339 | 118.2 (9) | C12A—O3A—C15A | 118.9 (15) |
C327—C331—H331 | 120.3 | C6A—C1A—H1A | 119.8 |
C330—C331—C327 | 119.5 (12) | C2A—C1A—H1A | 119.8 |
C330—C331—H331 | 120.3 | C2A—C1A—C6A | 120.4 (10) |
C340—C339—C342 | 122.1 (8) | C8A—O2A—C14A | 117.9 (15) |
C338—C339—C342 | 119.9 (9) | C13A—O1A—H1AA | 109.5 |
C338—C339—C340 | 117.9 (9) | O3A—C12A—C11A | 124.5 (13) |
C304—C303—C306 | 120.9 (9) | O3A—C12A—C7A | 115.4 (10) |
C302—C303—C306 | 121.3 (10) | C11A—C12A—C7A | 120.1 (13) |
C302—C303—C304 | 117.7 (10) | C8A—C9A—H9A | 120.7 |
C357—C356—H356 | 120.0 | C10A—C9A—H9A | 120.7 |
C355—C356—C357 | 120.0 (11) | C10A—C9A—C8A | 118.6 (14) |
C355—C356—H356 | 120.0 | C1A—C6A—H6A | 119.5 |
N303—C306—N302 | 124.9 (9) | C5A—C6A—C1A | 121.1 (10) |
N303—C306—C303 | 118.8 (9) | C5A—C6A—H6A | 119.5 |
N302—C306—C303 | 116.3 (9) | C6A—C5A—C4A | 118.0 (10) |
C320—C321—C324 | 122.9 (11) | C6A—C5A—C13A | 121.2 (11) |
C320—C321—C322 | 117.9 (12) | C4A—C5A—C13A | 120.7 (11) |
C322—C321—C324 | 119.2 (12) | O2A—C14A—H14A | 109.5 |
C377—N325—Zn37 | 124.1 (9) | O2A—C14A—H14B | 109.5 |
C377—N325—Zn47 | 102.7 (9) | O2A—C14A—H14C | 109.5 |
C373—N325—Zn37 | 115.2 (10) | H14A—C14A—H14B | 109.5 |
C373—N325—C377 | 120.7 (12) | H14A—C14A—H14C | 109.5 |
C373—N325—Zn47 | 136.3 (11) | H14B—C14A—H14C | 109.5 |
C315—C316—C308 | 122.8 (9) | C5A—C4A—C7A | 119.7 (11) |
C315—C316—C317 | 117.1 (13) | C3A—C4A—C5A | 120.4 (10) |
C315—C316—C417 | 116.4 (15) | C3A—C4A—C7A | 119.9 (11) |
C317—C316—C308 | 119.5 (11) | C9A—C8A—O2A | 122.8 (14) |
C417—C316—C308 | 119.0 (13) | C9A—C8A—C7A | 122.0 (15) |
N311—C330—C331 | 123.7 (10) | C7A—C8A—O2A | 115.3 (11) |
N311—C330—H330 | 118.2 | C12A—C11A—H11A | 119.9 |
C331—C330—H330 | 118.2 | C10A—C11A—C12A | 120.2 (13) |
C384—N329—Zn38 | 124.6 (8) | C10A—C11A—H11A | 119.9 |
C384—N329—C483 | 115.0 (16) | O3A—C15A—H15A | 109.5 |
C384—N329—Zn48 | 113.2 (9) | O3A—C15A—H15B | 109.5 |
C384—N329—C383 | 117.1 (13) | O3A—C15A—H15C | 109.5 |
C483—N329—Zn38 | 120.3 (14) | H15A—C15A—H15B | 109.5 |
C383—N329—Zn48 | 129.7 (12) | H15A—C15A—H15C | 109.5 |
N302—C308—C316 | 119.0 (10) | H15B—C15A—H15C | 109.5 |
N304—C308—N302 | 124.7 (9) | C12A—C7A—C4A | 120.8 (11) |
N304—C308—C316 | 116.2 (9) | C8A—C7A—C12A | 118.1 (13) |
N313—C341—C340 | 124.1 (10) | C8A—C7A—C4A | 121.0 (12) |
N313—C341—H341 | 118.0 | C1A—C2A—H2A | 120.3 |
C340—C341—H341 | 118.0 | C1A—C2A—C3A | 119.5 (11) |
N328—C379—N327 | 125.2 (10) | C3A—C2A—H2A | 120.3 |
N328—C379—C381 | 117.2 (10) | O1A—C13A—C5A | 114.0 (12) |
N327—C379—C381 | 117.6 (9) | O1A—C13A—H13A | 108.8 |
N307—C319—H319 | 118.6 | O1A—C13A—H13B | 108.8 |
N307—C319—C320 | 122.8 (14) | C5A—C13A—H13A | 108.8 |
C320—C319—H319 | 118.6 | C5A—C13A—H13B | 108.8 |
N333—C397—C399 | 118.0 (14) | H13A—C13A—H13B | 107.7 |
N334—C397—N333 | 123.1 (11) | N318—Zn55—I509 | 124 (3) |
N334—C397—C399 | 118.8 (13) | N318—Zn55—I510 | 97 (2) |
N319—C355—H355 | 119.3 | I509—Zn55—I510 | 124 (3) |
C356—C355—N319 | 121.4 (12) | N305—Zn42—I403 | 115.2 (10) |
C356—C355—H355 | 119.3 | N305—Zn42—I404 | 99.9 (8) |
C364—C363—C361 | 122.6 (10) | N336iii—Zn42—N305 | 104.0 (9) |
C364—C363—C367 | 117.0 (11) | N336iii—Zn42—I403 | 117.9 (11) |
C367—C363—C361 | 120.2 (13) | N336iii—Zn42—I404 | 98.1 (11) |
C310—C309—C307 | 123.4 (10) | I403—Zn42—I404 | 118.7 (10) |
C313—C309—C307 | 118.5 (9) | N306—Zn43—I406 | 107.2 (6) |
C313—C309—C310 | 118.1 (10) | N306—Zn43—I405 | 105.5 (6) |
N303—C307—C309 | 118.7 (9) | N307—Zn43—N306 | 99.7 (5) |
N304—C307—N303 | 124.7 (10) | N307—Zn43—I406 | 105.2 (6) |
N304—C307—C309 | 116.4 (9) | N307—Zn43—I405 | 104.8 (6) |
N320—C362—C370 | 118.1 (11) | I405—Zn43—I406 | 130.3 (5) |
N322—C362—N320 | 123.1 (12) | N306—Zn53—I506 | 103 (3) |
N322—C362—C370 | 118.8 (10) | N306—Zn53—I505 | 117 (4) |
C352—C353—H353 | 119.6 | N307—Zn53—N306 | 104 (3) |
C352—C353—C354 | 120.9 (9) | N307—Zn53—I506 | 105 (3) |
C354—C353—H353 | 119.6 | N307—Zn53—I505 | 115 (4) |
C387—C388—C380 | 121.4 (11) | I505—Zn53—I506 | 112 (3) |
C387—C388—C389 | 118.8 (12) | C370—C371—C372 | 121.9 (16) |
C389—C388—C380 | 119.8 (10) | C370—C371—H371 | 119.1 |
N318—C350—H350 | 118.3 | C372—C371—H371 | 119.1 |
N318—C350—C351 | 123.3 (9) | C4A—C3A—C2A | 120.6 (10) |
C351—C350—H350 | 118.3 | C4A—C3A—H3A | 119.7 |
N313—C337—H337 | 118.3 | C2A—C3A—H3A | 119.7 |
N313—C337—C338 | 123.3 (10) | C400—C401—H401 | 116.8 |
C338—C337—H337 | 118.3 | N335—C401—C400 | 126 (2) |
N301—C305—H305 | 118.2 | N335—C401—H401 | 116.8 |
C304—C305—N301 | 123.6 (11) | C406—C405—C404 | 120.5 (15) |
C304—C305—H305 | 118.2 | C406—C405—H405 | 119.7 |
C368—N324—Zn37 | 124.9 (11) | C404—C405—H405 | 119.7 |
C368—N324—Zn47 | 108.1 (12) | C9A—C10A—H10A | 119.6 |
C372—N324—Zn37 | 115.3 (12) | C11A—C10A—C9A | 120.8 (13) |
C372—N324—C368 | 119.7 (15) | C11A—C10A—H10A | 119.6 |
C372—N324—Zn47 | 130.9 (12) | N331—Zn49—I418 | 106.3 (8) |
N323—C365—H365 | 118.7 | N331—Zn49—I417 | 108.8 (7) |
N323—C365—C364 | 122.5 (13) | N330—Zn49—N331 | 103.2 (7) |
C364—C365—H365 | 118.7 | N330—Zn49—I418 | 106.8 (7) |
C316—C315—H315 | 120.5 | N330—Zn49—I417 | 106.4 (8) |
C316—C315—C314 | 118.9 (10) | I417—Zn49—I418 | 123.5 (7) |
C314—C315—H315 | 120.5 | N331—Zn59—N330 | 99 (4) |
C352—C351—C350 | 118.9 (9) | N331—Zn59—I518 | 118 (4) |
C352—C351—H351 | 120.5 | N331—Zn59—I517 | 97 (4) |
C350—C351—H351 | 120.5 | N330—Zn59—I518 | 117 (4) |
N333—C396—N332 | 126.2 (12) | N330—Zn59—I517 | 93 (3) |
N333—C396—C393 | 116.8 (13) | I518—Zn59—I517 | 127 (5) |
N332—C396—C393 | 117.0 (11) | N331—C395—H395 | 119.1 |
N328—C380—C388 | 115.7 (10) | C394—C395—N331 | 121.8 (16) |
N326—C380—N328 | 124.1 (10) | C394—C395—H395 | 119.1 |
N326—C380—C388 | 120.1 (10) | C393—C394—H394 | 119.8 |
N301—C301—H301 | 118.1 | C395—C394—C393 | 120.4 (17) |
N301—C301—C302 | 123.7 (10) | C395—C394—H394 | 119.8 |
C302—C301—H301 | 118.1 | N329—C383—H383 | 119.8 |
C321—C320—C319 | 119.6 (12) | C382—C383—N329 | 120.5 (19) |
C321—C320—H320 | 120.2 | C382—C383—H383 | 119.8 |
C319—C320—H320 | 120.2 | C381—C382—H382 | 119.7 |
N318—C354—C353 | 120.9 (11) | C383—C382—C381 | 120.7 (18) |
N318—C354—H354 | 119.5 | C383—C382—H382 | 119.7 |
C353—C354—H354 | 119.5 | C316—C417—H417 | 120.3 |
N311—C329—H329 | 118.5 | C418—C417—C316 | 119 (2) |
N311—C329—C328 | 123.0 (12) | C418—C417—H417 | 120.3 |
C328—C329—H329 | 118.5 | N306—C418—H418 | 118.2 |
C345—C349—C348 | 118.6 (9) | C417—C418—N306 | 124 (2) |
C345—C349—H349 | 120.7 | C417—C418—H418 | 118.2 |
C348—C349—H349 | 120.7 | | |
| | | |
Zn31—N301—C305—C304 | 171.9 (11) | C307—C309—C313—C312 | 179.0 (14) |
Zn31—N301—C301—C302 | −172.7 (11) | C362—N320—C360—N321 | 3.4 (15) |
Zn31iv—N311—C330—C331 | −172.1 (8) | C362—N320—C360—C357 | −177.1 (9) |
Zn31iv—N311—C329—C328 | 173.3 (10) | C362—N322—C361—N321 | 0.3 (17) |
Zn35—N318—C350—C351 | −179.8 (11) | C362—N322—C361—C363 | 178.5 (10) |
Zn35—N318—C354—C353 | 176.3 (12) | C362—C370—C369—C368 | 177 (2) |
Zn35—N319—C355—C356 | −172.8 (8) | C362—C370—C371—C372 | −178.8 (19) |
Zn35—N319—C359—C358 | 175.5 (10) | C353—C352—C351—C350 | −1.6 (19) |
Zn34—N313—C341—C340 | −178.4 (10) | C388—C387—C386—N330 | 1 (3) |
Zn34—N313—C337—C338 | −179 (1) | C350—N318—C354—C353 | 0 (2) |
Zn34—N312—C336—C335 | 179.0 (12) | C337—N313—C341—C340 | 3 (2) |
Zn34—N312—C332—C333 | −175.6 (11) | C305—N301—C301—C302 | 3 (2) |
Zn36—N323—C365—C364 | −177.0 (12) | N324—C368—C369—C370 | 6 (4) |
Zn36—N323—C366—C367 | 177.9 (16) | N324—C372—C371—C370 | −1 (4) |
Zn36v—N317—C348—C349 | −171.4 (10) | C365—N323—C366—C367 | 4 (3) |
Zn36v—N317—C347—C346 | 174.3 (14) | C315—C316—C308—N302 | 11 (2) |
Zn39—N331—C391—C392 | 178.3 (13) | C315—C316—C308—N304 | −171.7 (13) |
Zn39—N330—C390—C389 | 176.9 (12) | C315—C316—C317—C318 | 10 (6) |
Zn39—N330—C386—C387 | −177.9 (14) | C315—C316—C417—C418 | −15 (6) |
Zn33—N306—C314—C315 | −169.3 (11) | C351—C352—C353—C354 | −2 (2) |
Zn33—N306—C318—C317 | 171 (3) | C396—N333—C397—N334 | −4.3 (17) |
Zn33—N307—C319—C320 | 171.0 (9) | C396—N333—C397—C399 | 172.3 (12) |
Zn33—N307—C323—C322 | −173.0 (13) | C396—N332—C398—N334 | −2 (2) |
Zn32—N305—C312—C313 | 176.5 (12) | C396—N332—C398—C406 | 176.4 (13) |
Zn32—N305—C311—C310 | −178.5 (11) | C396—C393—C392—C391 | 177.5 (16) |
Zn32vi—N336—C404—C405 | −176.5 (16) | C396—C393—C394—C395 | −179 (2) |
Zn32vi—N336—C408—C407 | 172.8 (18) | C380—N328—C379—N327 | −1.0 (18) |
Zn37—N325—C377—C376 | 179.2 (11) | C380—N328—C379—C381 | 178.1 (11) |
Zn37—N325—C373—C374 | 178.8 (14) | C380—N326—C378—N327 | 0.6 (19) |
Zn37—N324—C368—C369 | 172.1 (18) | C380—N326—C378—C375 | −174.0 (11) |
Zn37—N324—C372—C371 | −174.9 (18) | C380—C388—C387—C386 | −179.7 (15) |
Zn38—N329—C384—C385 | −163.7 (12) | C380—C388—C389—C390 | 178.8 (13) |
Zn38—N329—C483—C482 | 158 (4) | C301—N301—C305—C304 | −3 (2) |
Zn38i—N335—C401—C400 | −174.2 (13) | C320—C321—C322—C323 | −4 (2) |
N316—C344—C352—C353 | 3.1 (17) | C354—N318—C350—C351 | −4 (2) |
N316—C344—C352—C351 | −178.2 (11) | C329—N311—C330—C331 | 3.8 (15) |
N309—C324—C321—C320 | −0.7 (14) | C349—C345—C343—N316 | −6.4 (17) |
N309—C324—C321—C322 | −179.5 (11) | C349—C345—C343—N315 | 171.6 (11) |
N321—C360—C357—C356 | −14.9 (14) | C349—C345—C346—C347 | 0 (2) |
N321—C360—C357—C358 | 164.2 (10) | C381—C385—C384—N329 | −3 (2) |
N321—C361—C363—C364 | −24.1 (16) | C304—C303—C306—N303 | 179.9 (12) |
N321—C361—C363—C367 | 150.8 (13) | C304—C303—C306—N302 | −0.1 (18) |
N308—C324—C321—C320 | −179.3 (9) | C304—C303—C302—C301 | 1 (2) |
N308—C324—C321—C322 | 2.0 (15) | C378—N326—C380—N328 | 2.6 (18) |
N308—C326—C334—C333 | −23.2 (15) | C378—N326—C380—C388 | −178.3 (11) |
N308—C326—C334—C335 | 159.9 (12) | C378—N327—C379—N328 | 3.6 (18) |
N314—C344—C352—C353 | −174.6 (11) | C378—N327—C379—C381 | −175.4 (11) |
N314—C344—C352—C351 | 4.1 (17) | C378—C375—C374—C373 | −177.5 (15) |
N314—C342—C339—C340 | −12.4 (17) | C378—C375—C376—C377 | 175.6 (13) |
N314—C342—C339—C338 | 164.9 (12) | C364—C363—C367—C366 | −3 (2) |
N315—C342—C339—C340 | 171.3 (11) | C375—C374—C373—N325 | 3 (3) |
N315—C342—C339—C338 | −11.4 (17) | C398—N334—C397—N333 | 1.1 (18) |
N310—C326—C334—C333 | 158.1 (11) | C398—N334—C397—C399 | −175.5 (12) |
N310—C326—C334—C335 | −18.8 (16) | C398—N332—C396—N333 | −1 (2) |
N323—C365—C364—C363 | −1 (2) | C398—N332—C396—C393 | 177.1 (13) |
N318—C350—C351—C352 | 5 (2) | C398—C406—C407—C408 | −179.4 (19) |
N319—C359—C358—C357 | −3 (2) | C398—C406—C405—C404 | 176.1 (18) |
N328—C379—C381—C385 | 1.9 (19) | C312—N305—C311—C310 | 1 (2) |
N328—C379—C381—C482 | −165 (4) | C333—C334—C335—C336 | 3 (2) |
N328—C379—C381—C382 | 172 (3) | C328—C327—C325—N309 | −3.9 (14) |
N313—C337—C338—C339 | −2 (2) | C328—C327—C325—N310 | 173.3 (10) |
N317—C348—C349—C345 | −4 (2) | C328—C327—C331—C330 | −1.2 (15) |
N306—C318—C317—C316 | −1 (5) | C390—N330—C386—C387 | −1 (3) |
N301—C305—C304—C303 | 3 (2) | C314—N306—C318—C317 | −10 (6) |
N301—C301—C302—C303 | −2 (2) | C314—N306—C418—C417 | 13 (6) |
N311—C329—C328—C327 | −1 (2) | C302—C303—C306—N303 | 4.0 (18) |
N312—C336—C335—C334 | −3 (2) | C302—C303—C306—N302 | −176.0 (12) |
N326—C378—C375—C374 | −179.2 (13) | C302—C303—C304—C305 | −2 (2) |
N326—C378—C375—C376 | 5 (2) | C359—N319—C355—C356 | 2.5 (15) |
N320—C360—C357—C356 | 165.6 (10) | C385—C381—C482—C483 | 5 (6) |
N320—C360—C357—C358 | −15.3 (15) | C385—C381—C382—C383 | −8 (5) |
N320—C362—C370—C369 | 15 (2) | C402—N335—C401—C400 | 0 (3) |
N320—C362—C370—C371 | −162.7 (15) | C310—C309—C307—N303 | 5.9 (19) |
N307—C319—C320—C321 | −1.3 (17) | C310—C309—C307—N304 | −168.8 (13) |
N327—C379—C381—C385 | −178.9 (13) | C310—C309—C313—C312 | −1 (2) |
N327—C379—C381—C482 | 14 (4) | C313—C309—C307—N303 | −174.2 (12) |
N327—C379—C381—C382 | −9 (3) | C313—C309—C307—N304 | 11.1 (18) |
N327—C378—C375—C374 | 5.6 (19) | C313—C309—C310—C311 | −1 (2) |
N327—C378—C375—C376 | −170.0 (13) | C336—N312—C332—C333 | 5 (2) |
N333—C397—C399—C400 | −13.6 (19) | C346—C345—C343—N316 | 173.4 (13) |
N333—C397—C399—C403 | 161.9 (15) | C346—C345—C343—N315 | −8.5 (19) |
N333—C396—C393—C392 | −13 (2) | C346—C345—C349—C348 | 2.7 (19) |
N333—C396—C393—C394 | 162.8 (18) | C399—C400—C401—N335 | −1 (3) |
N305—C312—C313—C309 | 3 (2) | C332—N312—C336—C335 | −1 (2) |
C345—C346—C347—N317 | −1 (3) | C335—C334—C333—C332 | 0 (2) |
C344—N316—C343—N315 | 3.7 (17) | C391—N331—C395—C394 | 0 (4) |
C344—N316—C343—C345 | −178.4 (10) | C387—C388—C380—N328 | −178.3 (14) |
C344—N314—C342—N315 | 3.7 (16) | C387—C388—C380—N326 | 3 (2) |
C344—N314—C342—C339 | −172.3 (10) | C387—C388—C389—C390 | −1 (2) |
C344—C352—C353—C354 | 176.9 (13) | C389—C388—C380—N328 | 1.7 (19) |
C344—C352—C351—C350 | 179.7 (12) | C389—C388—C380—N326 | −177.5 (13) |
C360—N321—C361—N322 | 3.8 (15) | C389—C388—C387—C386 | 0 (2) |
C360—N321—C361—C363 | −174.5 (9) | C358—C357—C356—C355 | −2.2 (16) |
C360—N320—C362—N322 | 1.4 (16) | C384—N329—C483—C482 | −27 (6) |
C360—N320—C362—C370 | −178.6 (10) | C384—N329—C383—C382 | 17 (4) |
C360—C357—C356—C355 | 177.0 (9) | C377—N325—C373—C374 | −2 (3) |
C360—C357—C358—C359 | −174.7 (11) | C392—C393—C394—C395 | −2 (4) |
C327—C331—C330—N311 | −2.0 (15) | C311—N305—C312—C313 | −3 (2) |
N322—C361—C363—C364 | 157.5 (12) | C374—C375—C376—C377 | 0 (2) |
N322—C361—C363—C367 | −27.6 (17) | C376—C375—C374—C373 | −2 (2) |
N322—C362—C370—C369 | −164.6 (16) | C373—N325—C377—C376 | 0 (2) |
N322—C362—C370—C371 | 17 (2) | C318—N306—C314—C315 | 11 (5) |
C324—N309—C325—N310 | −0.6 (13) | C400—C399—C403—C402 | 0 (3) |
C324—N309—C325—C327 | 176.4 (8) | C322—C321—C320—C319 | 2.9 (17) |
C324—N308—C326—N310 | −1.0 (14) | C386—N330—C390—C389 | 0 (2) |
C324—N308—C326—C334 | −179.7 (8) | C404—N336—C408—C407 | 0 (3) |
C324—C321—C320—C319 | −175.9 (10) | C408—N336—C404—C405 | −4 (3) |
C324—C321—C322—C323 | 174.5 (13) | C317—C316—C308—N302 | −160 (5) |
N334—C397—C399—C400 | 163.2 (13) | C317—C316—C308—N304 | 17 (5) |
N334—C397—C399—C403 | −21 (2) | C317—C316—C315—C314 | −9 (5) |
N334—C398—C406—C407 | 15 (2) | C347—N317—C348—C349 | 2 (2) |
N334—C398—C406—C405 | −166.8 (17) | C323—N307—C319—C320 | 1.1 (18) |
C325—N309—C324—N308 | 3.3 (13) | C323—N307—Zn53—N306 | 65 (3) |
C325—N309—C324—C321 | −175.1 (8) | C323—N307—Zn53—I506 | −43 (5) |
C325—N310—C326—N308 | 3.3 (14) | C323—N307—Zn53—I505 | −166 (2) |
C325—N310—C326—C334 | −178.1 (8) | C368—N324—C372—C371 | 1 (3) |
C325—C327—C331—C330 | 178.5 (9) | C407—C406—C405—C404 | −6 (3) |
C325—C327—C328—C329 | −177.4 (11) | C372—N324—C368—C369 | −4 (4) |
N331—C391—C392—C393 | 0 (3) | C367—C363—C364—C365 | 4 (2) |
N331—C395—C394—C393 | 2 (4) | C369—C370—C371—C372 | 3 (3) |
C326—N308—C324—N309 | −2.5 (14) | C366—N323—C365—C364 | −3 (2) |
C326—N308—C324—C321 | 175.9 (8) | C483—N329—C384—C385 | 21 (4) |
C326—N310—C325—N309 | −2.4 (13) | N335—C402—C403—C399 | −1 (4) |
C326—N310—C325—C327 | −179.4 (8) | C482—C381—C385—C384 | −10 (4) |
C326—C334—C333—C332 | −177.2 (12) | C403—C402—N335—Zn38i | 173.6 (16) |
C326—C334—C335—C336 | −179.6 (12) | C403—C402—N335—Zn48i | 177 (2) |
C352—C353—C354—N318 | 3 (2) | C403—C402—N335—C401 | 1 (4) |
C343—N316—C344—N314 | −1.8 (17) | C403—C399—C400—C401 | 1 (2) |
C343—N316—C344—C352 | −179.4 (10) | Zn48—N329—C384—C385 | 166.4 (12) |
C343—N315—C342—N314 | −2.1 (17) | Zn48—N329—C383—C382 | −161 (2) |
C343—N315—C342—C339 | 173.9 (10) | Zn48i—N335—C401—C400 | −174.3 (13) |
C343—C345—C349—C348 | −177.4 (11) | Zn45—N318—C350—C351 | −178.1 (11) |
C343—C345—C346—C347 | 179.9 (14) | Zn45—N318—C354—C353 | 174.5 (12) |
N332—C396—C393—C392 | 168.1 (15) | Zn45—N319—C355—C356 | −172.4 (8) |
N332—C396—C393—C394 | −16 (2) | Zn45—N319—C359—C358 | 174.9 (10) |
N332—C398—C406—C407 | −163.7 (17) | Zn46—N323—C365—C364 | −175.3 (13) |
N332—C398—C406—C405 | 14 (2) | Zn46—N323—C366—C367 | 176.9 (17) |
N336—C404—C405—C406 | 7 (3) | Zn46v—N317—C348—C349 | −174.3 (10) |
N336—C408—C407—C406 | 0 (4) | Zn46v—N317—C347—C346 | 176.9 (14) |
C361—N321—C360—N320 | −5.7 (14) | Zn47—N325—C377—C376 | 175.3 (13) |
C361—N321—C360—C357 | 174.8 (8) | Zn47—N325—C373—C374 | −175.2 (13) |
C361—N322—C362—N320 | −3.0 (17) | Zn47—N324—C368—C369 | −172 (2) |
C361—N322—C362—C370 | 177.0 (11) | Zn47—N324—C372—C371 | 166.6 (16) |
C361—C363—C364—C365 | 178.8 (12) | O3A—C12A—C11A—C10A | −179.6 (17) |
C361—C363—C367—C366 | −178.1 (15) | O3A—C12A—C7A—C4A | 4 (2) |
C334—C333—C332—N312 | −4 (2) | O3A—C12A—C7A—C8A | −178.7 (14) |
C342—N314—C344—N316 | −1.6 (16) | C1A—C6A—C5A—C4A | 0 (2) |
C342—N314—C344—C352 | 175.9 (10) | C1A—C6A—C5A—C13A | 179.7 (16) |
C342—N315—C343—N316 | −1.8 (17) | C1A—C2A—C3A—C4A | −2 (2) |
C342—N315—C343—C345 | −179.7 (10) | O2A—C8A—C7A—C12A | −179.4 (14) |
C342—C339—C338—C337 | −176.1 (12) | O2A—C8A—C7A—C4A | −2 (2) |
N330—C390—C389—C388 | 1 (2) | C12A—C11A—C10A—C9A | −4 (3) |
C357—C356—C355—N319 | −1.3 (16) | C9A—C8A—C7A—C12A | 0 (3) |
C348—N317—C347—C346 | 1 (2) | C9A—C8A—C7A—C4A | 177.0 (15) |
C340—C339—C338—C337 | 1 (2) | C6A—C1A—C2A—C3A | 1 (2) |
C331—C327—C325—N309 | 176.3 (9) | C6A—C5A—C4A—C7A | 177.7 (13) |
C331—C327—C325—N310 | −6.5 (13) | C6A—C5A—C4A—C3A | −1 (2) |
C331—C327—C328—C329 | 2.4 (17) | C6A—C5A—C13A—O1A | 20 (2) |
C339—C340—C341—N313 | −3 (2) | C5A—C4A—C7A—C12A | −74 (2) |
C356—C357—C358—C359 | 4.5 (18) | C5A—C4A—C7A—C8A | 109.4 (17) |
C306—N303—C307—N304 | −0.6 (18) | C5A—C4A—C3A—C2A | 2 (2) |
C306—N303—C307—C309 | −174.8 (11) | C14A—O2A—C8A—C9A | 6 (2) |
C306—N302—C308—N304 | 2.0 (18) | C14A—O2A—C8A—C7A | −174.5 (15) |
C306—N302—C308—C316 | 178.8 (11) | C4A—C5A—C13A—O1A | −160.4 (15) |
C306—C303—C304—C305 | −178.0 (12) | C8A—C9A—C10A—C11A | 3 (3) |
C306—C303—C302—C301 | 177.4 (12) | C11A—C12A—C7A—C4A | −177.8 (15) |
C321—C322—C323—N307 | 4 (3) | C11A—C12A—C7A—C8A | −1 (2) |
N325—C377—C376—C375 | 1 (2) | C15A—O3A—C12A—C11A | 9 (3) |
C316—C315—C314—N306 | −2 (2) | C15A—O3A—C12A—C7A | −172.9 (18) |
C316—C417—C418—N306 | 0 (6) | C7A—C12A—C11A—C10A | 3 (3) |
C330—N311—C329—C328 | −2.5 (18) | C7A—C4A—C3A—C2A | −176.9 (12) |
N329—C483—C482—C381 | 14 (7) | C2A—C1A—C6A—C5A | 0 (2) |
N329—C383—C382—C381 | −7 (5) | C13A—C5A—C4A—C7A | −2 (2) |
C308—N302—C306—N303 | −5.5 (18) | C13A—C5A—C4A—C3A | 179.4 (15) |
C308—N302—C306—C303 | 174.5 (10) | Zn55—N318—C350—C351 | −156 (2) |
C308—N304—C307—N303 | −2.5 (18) | Zn55—N318—C354—C353 | 150.1 (19) |
C308—N304—C307—C309 | 171.9 (11) | Zn42—N305—C312—C313 | −176.9 (15) |
C308—C316—C315—C314 | 179.6 (13) | Zn42—N305—C311—C310 | 176.0 (14) |
C308—C316—C317—C318 | −178 (2) | Zn42vi—N336—C404—C405 | 174.1 (18) |
C308—C316—C417—C418 | −180 (3) | Zn42vi—N336—C408—C407 | −178 (2) |
C341—N313—C337—C338 | 0 (2) | Zn43—N306—C314—C315 | −173.0 (11) |
C341—C340—C339—C342 | 178.1 (11) | Zn43—N306—C418—C417 | 175 (3) |
C341—C340—C339—C338 | 0.8 (18) | Zn43—N307—C319—C320 | 171.3 (9) |
C379—N328—C380—N326 | −2.4 (18) | Zn43—N307—C323—C322 | −173.8 (14) |
C379—N328—C380—C388 | 178.5 (11) | Zn53—N306—C314—C315 | −161 (2) |
C379—N327—C378—N326 | −3.5 (18) | Zn53—N307—C319—C320 | 171 (3) |
C379—N327—C378—C375 | 171.2 (11) | Zn53—N307—C323—C322 | −170 (3) |
C379—C381—C385—C384 | −176.9 (13) | C371—C370—C369—C368 | −5 (3) |
C379—C381—C482—C483 | 172 (3) | C3A—C4A—C7A—C12A | 105.3 (17) |
C379—C381—C382—C383 | −178 (3) | C3A—C4A—C7A—C8A | −71.6 (19) |
C319—N307—C323—C322 | −3 (2) | C405—C406—C407—C408 | 3 (3) |
C319—N307—Zn53—N306 | −103.4 (18) | C10A—C9A—C8A—O2A | 178.2 (16) |
C319—N307—Zn53—I506 | 149 (2) | C10A—C9A—C8A—C7A | −1 (3) |
C319—N307—Zn53—I505 | 26 (4) | Zn49—N331—C391—C392 | −179.5 (13) |
C397—N333—C396—N332 | 5 (2) | Zn49—N331—C395—C394 | 179 (2) |
C397—N333—C396—C393 | −173.9 (12) | Zn49—N330—C390—C389 | 175.0 (13) |
C397—N334—C398—N332 | 2 (2) | Zn49—N330—C386—C387 | −176.4 (15) |
C397—N334—C398—C406 | −176.3 (12) | Zn59—N331—C391—C392 | 172 (5) |
C397—C399—C400—C401 | 176.7 (13) | Zn59—N330—C390—C389 | −171 (3) |
C397—C399—C403—C402 | −176.0 (18) | Zn59—N330—C386—C387 | 168 (3) |
C355—N319—C359—C358 | 0.0 (18) | C395—N331—C391—C392 | −1 (3) |
C363—C367—C366—N323 | −1 (3) | C394—C393—C392—C391 | 1 (3) |
C309—C310—C311—N305 | 1 (2) | C383—N329—C384—C385 | −12 (3) |
C307—N303—C306—N302 | 4.8 (18) | C382—C381—C385—C384 | 13 (3) |
C307—N303—C306—C303 | −175.2 (11) | C417—C316—C308—N302 | 175 (5) |
C307—N304—C308—N302 | 1.7 (18) | C417—C316—C308—N304 | −8 (5) |
C307—N304—C308—C316 | −175.2 (11) | C417—C316—C315—C314 | 15 (5) |
C307—C309—C310—C311 | 179.1 (13) | C418—N306—C314—C315 | −13 (5) |
Symmetry codes: (i) x, −y+1, z−1/2; (ii) x, −y+2, z+1/2; (iii) x+1/2, y+1/2, z; (iv) x, −y+1, z+1/2; (v) x, −y+2, z−1/2; (vi) x−1/2, y−1/2, z. |
(2',6'-dimethoxy-[1,1'-biphenyl]-2-yl)methanol (absorbed in crystalline sponge) (25_1_96b)
top Crystal data top C108H72I18N36Zn9·0.7(C15H16O3) | F(000) = 18296 |
Mr = 4917.61 | Dx = 1.355 Mg m−3 |
Monoclinic, C2/c | Cu Kα radiation, λ = 1.54184 Å |
a = 78.606 (2) Å | Cell parameters from 17826 reflections |
b = 14.9668 (2) Å | θ = 2.2–72.3° |
c = 41.6349 (6) Å | µ = 19.36 mm−1 |
β = 100.127 (2)° | T = 100 K |
V = 48219.6 (16) Å3 | Block, light yellow |
Z = 8 | 0.18 × 0.17 × 0.07 mm |
Data collection top Rigaku 007HF equipped with Varimax confocal mirrors and a UG2 goniometer and HyPix 6000HE detector diffractometer | 44036 independent reflections |
Radiation source: Rotating anode, Rigaku 007 HF | 31577 reflections with I > 2σ(I) |
Varimax focusing mirrors monochromator | Rint = 0.067 |
Detector resolution: 10 pixels mm-1 | θmax = 68.3°, θmin = 2.2° |
profile data from ω–scans | h = −94→94 |
Absorption correction: analytical CrysAlisPro 1.171.41.89a (Rigaku Oxford Diffraction, 2020) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. | k = −18→14 |
Tmin = 0.080, Tmax = 0.334 | l = −50→50 |
220686 measured reflections | |
Refinement top Refinement on F2 | Primary atom site location: dual |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.112 | H-atom parameters constrained |
wR(F2) = 0.345 | w = 1/[σ2(Fo2) + (0.164P)2 + 1256.4186P] where P = (Fo2 + 2Fc2)/3 |
S = 1.05 | (Δ/σ)max = 0.002 |
44036 reflections | Δρmax = 1.80 e Å−3 |
1906 parameters | Δρmin = −1.23 e Å−3 |
292 restraints | |
Special details top Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. |
Refinement. All non-hydrogen atoms for framework and guest molecules were resolved from the electron difference map (EDM). During initial structure refinement, the isotropic Uij values of the guest atoms were fixed at 0.08 and the linked occupancy allowed to refine freely. The molecular occupancy for each guest molecule was then fixed for all subsequent refinements. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
I302 | 0.08617 (7) | −0.4970 (2) | −0.24110 (13) | 0.0597 (12) | 0.64 (2) |
I316 | 0.45230 (15) | 0.6062 (8) | 0.7821 (2) | 0.0856 (18) | 0.4765 |
I318 | 0.44110 (2) | 1.46259 (6) | 0.65846 (3) | 0.0857 (4) | 0.9394 (19) |
I317 | 0.44082 (2) | 1.46515 (7) | 0.55307 (3) | 0.0894 (5) | 0.9394 (19) |
I315 | 0.39746 (9) | 0.5341 (5) | 0.73191 (19) | 0.0776 (17) | 0.4765 |
I305 | 0.10200 (3) | 0.47600 (12) | −0.09119 (5) | 0.0606 (4) | 0.699 (3) |
I313 | 0.42029 (10) | 0.5052 (4) | 0.44324 (16) | 0.0906 (19) | 0.4424 |
I304 | 0.12146 (6) | −0.3984 (2) | 0.10097 (8) | 0.0757 (13) | 0.630 (19) |
I303 | 0.06751 (7) | −0.5011 (2) | 0.06762 (9) | 0.0852 (13) | 0.630 (19) |
I301 | 0.13445 (7) | −0.3404 (4) | −0.24459 (12) | 0.0797 (12) | 0.64 (2) |
I314 | 0.46674 (7) | 0.6723 (7) | 0.43234 (19) | 0.0926 (19) | 0.4424 |
I307 | 0.25472 (3) | 0.01621 (9) | 0.10388 (4) | 0.1226 (6) | |
I306 | 0.10649 (4) | 0.39598 (14) | 0.01216 (5) | 0.0782 (7) | 0.699 (3) |
I308 | 0.30224 (2) | 0.17361 (13) | 0.09482 (4) | 0.1168 (5) | |
I311 | 0.26980 (4) | 0.9910 (2) | 0.24758 (9) | 0.0694 (12) | 0.495 (12) |
I312 | 0.27168 (6) | 0.9175 (2) | 0.35086 (8) | 0.0845 (12) | 0.495 (12) |
Zn38 | 0.4221 (2) | 0.6414 (13) | 0.7527 (3) | 0.0652 (12) | 0.4765 |
I310 | 0.28267 (4) | 0.10814 (19) | 0.44330 (7) | 0.1258 (11) | 0.762 (8) |
I309 | 0.22896 (6) | 0.02329 (15) | 0.39851 (6) | 0.1390 (14) | 0.762 (8) |
Zn31 | 0.10274 (11) | −0.3502 (4) | −0.23985 (17) | 0.0492 (14) | 0.64 (2) |
Zn37 | 0.43610 (14) | 0.6529 (7) | 0.4434 (3) | 0.0705 (6) | 0.4424 |
Zn39 | 0.45249 (3) | 1.40502 (10) | 0.60904 (5) | 0.0640 (5) | 0.9394 (19) |
Zn32 | 0.09050 (9) | −0.3819 (4) | 0.07548 (14) | 0.0563 (14) | 0.630 (19) |
Zn34 | 0.27143 (3) | 0.16174 (15) | 0.10381 (5) | 0.0805 (6) | |
Zn33 | 0.11529 (6) | 0.3783 (3) | −0.04289 (11) | 0.0577 (10) | 0.699 (3) |
Zn35 | 0.25263 (7) | 0.1367 (3) | 0.41380 (10) | 0.0930 (14) | 0.762 (8) |
Zn36 | 0.28205 (8) | 0.8973 (4) | 0.29746 (14) | 0.0594 (14) | 0.495 (12) |
N328 | 0.44210 (14) | 0.9425 (5) | 0.63422 (19) | 0.045 (2) | |
N327 | 0.43622 (15) | 0.8106 (5) | 0.60315 (19) | 0.049 (2) | |
N323 | 0.41057 (18) | 1.2582 (6) | 0.2773 (2) | 0.057 (3) | |
N326 | 0.44334 (16) | 0.9437 (6) | 0.5774 (2) | 0.053 (3) | |
N332 | 0.53967 (17) | 1.5355 (7) | 0.6270 (2) | 0.057 (3) | |
N329 | 0.42675 (17) | 0.7155 (6) | 0.7132 (2) | 0.062 (3) | |
N334 | 0.56744 (16) | 1.4848 (6) | 0.6527 (2) | 0.054 (3) | |
N330 | 0.45035 (17) | 1.2666 (7) | 0.6094 (2) | 0.062 (3) | |
N322 | 0.39737 (16) | 0.9781 (6) | 0.3326 (2) | 0.054 (3) | |
N302 | 0.10420 (16) | −0.0701 (6) | −0.1023 (2) | 0.056 (3) | |
N333 | 0.54254 (17) | 1.4014 (6) | 0.6584 (2) | 0.055 (3) | |
N303 | 0.09763 (18) | −0.2079 (6) | −0.0796 (2) | 0.065 (3) | |
N331 | 0.47840 (17) | 1.4214 (7) | 0.6179 (3) | 0.064 (3) | |
N315 | 0.26738 (17) | 0.3087 (7) | 0.2628 (3) | 0.062 (3) | |
N336 | 0.5791 (2) | 1.7763 (7) | 0.6009 (3) | 0.063 (3) | |
N314 | 0.27516 (16) | 0.4450 (7) | 0.2401 (3) | 0.063 (3) | |
C399 | 0.5705 (2) | 1.3497 (7) | 0.6852 (3) | 0.054 (3) | |
N325 | 0.43543 (18) | 0.7206 (6) | 0.4868 (2) | 0.066 (3) | |
N305 | 0.09088 (19) | −0.3115 (7) | 0.0327 (3) | 0.072 (4) | |
N321 | 0.36976 (18) | 1.0280 (7) | 0.3083 (3) | 0.063 (3) | |
C398 | 0.55641 (19) | 1.5423 (7) | 0.6346 (2) | 0.049 (3) | |
O3A | 0.4771 (2) | 0.9704 (9) | 0.2079 (3) | 0.073 (4) | 0.7003 |
N335 | 0.59027 (17) | 1.2306 (7) | 0.7269 (2) | 0.054 (3) | |
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