research papers\(\def\hfill{\hskip 5em}\def\hfil{\hskip 3em}\def\eqno#1{\hfil {#1}}\)

IUCrJ
Volume 11| Part 4| July 2024| Pages 578-586
ISSN: 2052-2525

Statistical optimization of guest uptake in crystalline sponges: grading structural outcomes

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aSchool of Chemistry, University of Southampton, University Road, Southampton, Hampshire SO17 1BJ, United Kingdom
*Correspondence e-mail: r.c.carroll@soton.ac.uk, s.j.coles@soton.ac.uk

Edited by P. Lightfoot, Formby, Liverpool, United Kingdom (Received 12 April 2024; accepted 23 May 2024; online 12 June 2024)

Investigation of the analyte soaking conditions on the crystalline sponge {[(ZnI2)3(tpt)2·x(solvent)]n} method using a statistical design of experiments model has provided fundamental insights into the influence of experimental variables. This approach focuses on a single analyte tested via 60 experiments (20 unique conditions) to identify the main effects for success and overall guest structure quality. This is employed as a basis for the development of a novel molecular structure grading system that enables the quantification of guest exchange quality.

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[Inokuma, Y., Yoshioka, S., Ariyoshi, J., Arai, T., Hitora, Y., Takada, K., Matsunaga, S., Rissanen, K. & Fujita, M. (2013). Nature, 495, 461-466.]; Hoshino et al., 2016[Hoshino, M., Khutia, A., Xing, H., Inokuma, Y. & Fujita, M. (2016). IUCrJ, 3, 139-151.]). 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[Inokuma, Y., Ukegawa, T., Hoshino, M. & Fujita, M. (2016). Chem. Sci. 7, 3910-3913.]; Ning et al., 2016[Ning, G. H., Matsumura, K., Inokuma, Y. & Fujita, M. (2016). Chem. Commun. 52, 7013-7015.]; Li et al., 2019[Li, Y., Tang, S., Yusov, A., Rose, J., Borrfors, A. N., Hu, C. T. & Ward, M. D. (2019). Nat. Commun. 10, 4477.]; Lunn et al., 2020[Lunn, R. D. J., Tocher, D. A., Sidebottom, P. J., Montgomery, M. G., Keates, A. C. & Carmalt, C. J. (2020). Cryst. Growth Des. 20, 7238-7245.]; Chen et al., 2022[Chen, H., Jin, C., Chen, X., Yu, J., Yan, D., Cheng, P., Zhang, Z., Zhao, L. & Chen, Y. (2022). Chem. Eng. J. 444, 136624.]; Wada et al., 2024[Wada, Y., Usov, P. M., Chan, B., Mukaida, M., Ohmori, K., Ando, Y., Fuwa, H., Ohtsu, H. & Kawano, M. (2024). Nat. Commun. 15, 81.]).

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[Moghadam, P. Z., Li, A., Wiggin, S. B., Tao, A., Maloney, A. G. P., Wood, P. A., Ward, S. C. & Fairen-Jimenez, D. (2017). Chem. Mater. 29, 2618-2625.]).] 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[Rosenberger, L., von Essen, C., Khutia, A., Kühn, C., Urbahns, K., Georgi, K., Hartmann, R. W. & Badolo, L. (2020). Drug Metab. Dispos. 48, 587-593.]; Inokuma et al., 2013[Inokuma, Y., Yoshioka, S., Ariyoshi, J., Arai, T., Hitora, Y., Takada, K., Matsunaga, S., Rissanen, K. & Fujita, M. (2013). Nature, 495, 461-466.]). Two extensive recent reviews further discuss the underlying principles and applications of CS analysis (Zigon et al., 2021[Zigon, N., Duplan, V., Wada, N. & Fujita, M. (2021). Angew. Chem. Int. Ed. 60, 25204-25222.]; Habib et al., 2022[Habib, F., Tocher, D. A. & Carmalt, C. J. (2022). Mater. Today Proc. 56, 3766-3773.]).

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[Metherall, J. P., Carroll, R. C., Coles, S. J., Hall, M. J. & Probert, M. R. (2023). Chem. Soc. Rev. 52, 1995-2010.]). 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[Waldhart, G. W., Mankad, N. P. & Santarsiero, B. D. (2016). Org. Lett. 18, 6112-6115.]; Meurer et al., 2022[Meurer, F., von Essen, C., Kühn, C., Puschmann, H. & Bodensteiner, M. (2022). IUCrJ, 9, 349-354.]; Sakurai et al., 2017[Sakurai, F., Khutia, A., Kikuchi, T. & Fujita, M. (2017). Chem. A Eur. J. 23, 15035-15040.]). 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[Hayes, L. M., Knapp, C. E., Nathoo, K. Y., Press, N. J., Tocher, D. A. & Carmalt, C. J. (2016). Cryst. Growth Des. 16, 3465-3472.]; Carroll et al., 2023[Carroll, R. C., Harrowven, D. C., Pearce, J. E. & Coles, S. J. (2023). IUCrJ, 10, 497-508.]).

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[link].

[Figure 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[Sakurai, F., Khutia, A., Kikuchi, T. & Fujita, M. (2017). Chem. A Eur. J. 23, 15035-15040.]; Wada et al., 2021[Wada, N., Kageyama, K., Jung, Y., Mitsuhashi, T. & Fujita, M. (2021). Org. Lett. 23, 9288-9291.]). 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[Fisher, R. A. (1935). The Design of Experiments. Edinburgh: Oliver and Boyd.]; Yuangyai & Nembhard, 2010[Yuangyai, C. & Nembhard, H. B. (2010). Emerging Nanotechnologies for Manufacturing, edited by W. Ahmed, M. J. Jackson, pp. 207-234. William Andrew Publishing.]). 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[link]. 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[Carroll, R. C., Harrowven, D. C., Pearce, J. E. & Coles, S. J. (2023). IUCrJ, 10, 497-508.]).

[Figure 2]
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[link].

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[link]) are based on a mixture of scoping experiments and published conditions.

Table 1
Factors and factor levels selected for defining DoE runs

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[Sakurai, F., Khutia, A., Kikuchi, T. & Fujita, M. (2017). Chem. A Eur. J. 23, 15035-15040.]). 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[link]). 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[Tyler, A. R., Ragbirsingh, R., McMonagle, C. J., Waddell, P. G., Heaps, S. E., Steed, J. W., Thaw, P., Hall, M. J. & Probert, M. R. (2020). Chem, 6, 1755-1765.]).

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[link].

[Figure 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[link].

[Figure 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[link]).

Table 2
Most (top) and least (bottom) consistent exchange of BBA-8,12-OMe with respect to two factor influences

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[link] 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[link].

[Figure 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[link].

Table 3
Guest-exchange rates and exchange site occupancies for the three crystallographic forms

  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[link].

Once structural differences between the three crystallographic forms have been established, their relationships to experimental factors can be explored, as illustrated in Fig. 6[link].

[Figure 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[link]), 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[link], 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[link]. Full tabulation of analyte grades is shown in Section S10.

[Figure 7]
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[link] 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[link] and 9[link].

[Figure 8]
Figure 8
Scatterplot of analyte-grade relationship to variable exchange temperature.
[Figure 9]
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[link]), 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[link] and corresponding graphs can be found in Section S13.

[Figure 10]
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[Spek, A. L. (2018). Inorg. Chim. Acta, 470, 232-237.]), 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[link]) and it was therefore chosen for the application of this approach.

[Figure 11]
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[Hoshino, M., Khutia, A., Xing, H., Inokuma, Y. & Fujita, M. (2016). IUCrJ, 3, 139-151.]). 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[Bruno, I. J., Cole, J. C., Kessler, M., Luo, J., Motherwell, W. D. S., Purkis, L. H., Smith, B. R., Taylor, R., Cooper, R. I., Harris, S. E. & Orpen, A. G. (2004). J. Chem. Inf. Comput. Sci. 44, 2133-2144.]; Cottrell et al., 2012[Cottrell, S. J., Olsson, T. S. G., Taylor, R., Cole, J. C. & Liebeschuetz, J. W. (2012). J. Chem. Inf. Model. 52, 956-962.]). 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.

5. Related literature

The following references are cited in the supporting information: Dolomanov et al. (2009[Dolomanov, O. V., Bourhis, L. J., Gildea, R. J., Howard, J. A. K. & Puschmann, H. (2009). J. Appl. Cryst. 42, 339-341.]); Groom et al. (2016[Groom, C. R., Bruno, I. J., Lightfoot, M. P. & Ward, S. C. (2016). Acta Cryst. B72, 171-179.]); Kutzke et al. (1996[Kutzke, H., Al-Mansour, M. & Klapper, H. (1996). J. Mol. Struct. 374, 129-135.]); Sheldrick (2015[Sheldrick, G. M. (2015). Acta Cryst. C71, 3-8.]); Spek (2003[Spek, A. L. (2003). J. Appl. Cryst. 36, 7-13.]).

Supporting information


Computing details top

(2',6'dimethoxy-[1,1'-biphenyl]-2-yl)methanol (BBA_8_12_OMe) top
Crystal data top
C15H16O3F(000) = 2080
Mr = 244.28Dx = 1.316 Mg m3
Monoclinic, I2/aCu Kα radiation, λ = 1.54184 Å
a = 23.913 (2) ÅCell parameters from 1441 reflections
b = 7.6350 (7) Åθ = 3.2–63.7°
c = 27.048 (2) ŵ = 0.74 mm1
β = 93.244 (7)°T = 100 K
V = 4930.4 (8) Å3Needle, colourless
Z = 160.13 × 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 HF7946 independent reflections
Arc)Sec VHF Varimax focusing mirrors monochromator4183 reflections with I > 2σ(I)
Detector resolution: 10 pixels mm-1θmax = 69.7°, θmin = 3.3°
profile data from ω–scansh = 2828
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 = 97
Tmin = 0.949, Tmax = 0.987l = 3232
Refinement top
Refinement on F2Primary atom site location: iterative
Least-squares matrix: fullHydrogen site location: mixed
R[F2 > 2σ(F2)] = 0.080H 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 reflectionsΔρmax = 0.30 e Å3
448 parametersΔρmin = 0.31 e Å3
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
xyzUiso*/Ueq
O3B0.33085 (16)0.6817 (5)0.33454 (13)0.0427 (10)
O2A0.40803 (16)0.2791 (5)0.07534 (13)0.0427 (10)
O3A0.26497 (16)0.3239 (5)0.18543 (13)0.0420 (10)
O2B0.42776 (16)0.7141 (5)0.48846 (13)0.0460 (11)
O1A0.45208 (17)0.3341 (6)0.24675 (14)0.0496 (11)
H1AA0.4580670.4244330.2639590.074*
O1B0.46910 (17)0.6339 (6)0.29712 (14)0.0492 (11)
H1BA0.4960940.6824410.2840020.074*
C4A0.3570 (2)0.1439 (8)0.15670 (19)0.0363 (13)
C4B0.4095 (2)0.8502 (8)0.39547 (18)0.0354 (13)
C12B0.3353 (2)0.6174 (7)0.38208 (19)0.0358 (13)
C2A0.3675 (2)0.1722 (9)0.1607 (2)0.0444 (15)
C12A0.2859 (2)0.3838 (7)0.14239 (19)0.0361 (13)
C1B0.4680 (3)1.1440 (9)0.3654 (2)0.0410 (14)
C5B0.4558 (2)0.8298 (8)0.36675 (18)0.0382 (14)
C6B0.4850 (3)0.9804 (8)0.3524 (2)0.0400 (14)
C3A0.3493 (2)0.0226 (8)0.1357 (2)0.0400 (14)
C3B0.3934 (3)1.0192 (8)0.4085 (2)0.0393 (14)
C11A0.2608 (3)0.5169 (8)0.1135 (2)0.0404 (14)
C1A0.3928 (3)0.1567 (9)0.2077 (2)0.0439 (15)
C8A0.3590 (2)0.3603 (8)0.08583 (19)0.0378 (13)
C8B0.3848 (2)0.6339 (8)0.46092 (19)0.0376 (13)
C7A0.3343 (2)0.2996 (7)0.12847 (19)0.0383 (14)
C11B0.3017 (3)0.4832 (8)0.3990 (2)0.0413 (14)
C2B0.4220 (3)1.1665 (9)0.3932 (2)0.0421 (14)
C7B0.3766 (2)0.6980 (7)0.4130 (2)0.0369 (13)
C9B0.3518 (3)0.5010 (8)0.4790 (2)0.0441 (15)
C13A0.3955 (3)0.3324 (9)0.2282 (3)0.0465 (16)
C10B0.3106 (3)0.4282 (8)0.4476 (2)0.0425 (15)
C15B0.2902 (3)0.6046 (9)0.3007 (2)0.0428 (15)
C5A0.3837 (2)0.1582 (8)0.2037 (2)0.0403 (14)
C6A0.4012 (3)0.0037 (9)0.2289 (2)0.0438 (15)
C13B0.4755 (3)0.6536 (9)0.3500 (2)0.0426 (14)
C9A0.3347 (3)0.4932 (8)0.0565 (2)0.0426 (15)
C14A0.4402 (3)0.3541 (10)0.0374 (2)0.0460 (16)
C10A0.2857 (3)0.5692 (8)0.0710 (2)0.0449 (15)
C15A0.2149 (3)0.4018 (9)0.2012 (2)0.0444 (15)
C14B0.4435 (3)0.6412 (11)0.5361 (2)0.0522 (18)
H1B0.4879 (19)1.229 (7)0.3516 (16)0.019 (13)*
H13C0.451 (2)0.562 (9)0.363 (2)0.050 (18)*
H14A0.448 (2)0.462 (8)0.0435 (19)0.033 (16)*
H1A0.404 (2)0.262 (9)0.225 (2)0.051 (18)*
H14B0.421 (2)0.333 (7)0.003 (2)0.034 (14)*
H2B0.409 (2)1.294 (8)0.4028 (19)0.048 (17)*
H11B0.272 (2)0.428 (8)0.374 (2)0.048 (17)*
H6A0.421 (2)0.018 (7)0.2625 (19)0.037 (15)*
H15A0.208 (2)0.349 (8)0.234 (2)0.038 (15)*
H3B0.362 (3)1.033 (9)0.429 (2)0.055 (19)*
H10A0.2680 (19)0.664 (7)0.0490 (17)0.026 (13)*
H14C0.476 (3)0.281 (9)0.037 (2)0.060 (19)*
H6B0.518 (2)0.965 (6)0.3312 (16)0.023 (13)*
H14D0.411 (2)0.665 (8)0.560 (2)0.047 (16)*
H15D0.299 (2)0.476 (9)0.2998 (19)0.043 (16)*
H14E0.476 (2)0.709 (8)0.547 (2)0.048 (17)*
H13D0.515 (2)0.635 (7)0.3627 (18)0.036 (14)*
H15E0.252 (2)0.627 (7)0.3128 (18)0.035 (15)*
H10B0.285 (2)0.348 (8)0.4632 (19)0.038 (15)*
H13A0.389 (3)0.425 (10)0.205 (3)0.08 (2)*
H2A0.363 (2)0.287 (8)0.143 (2)0.046 (16)*
H15B0.182 (2)0.379 (7)0.176 (2)0.042 (16)*
H3A0.327 (2)0.027 (7)0.101 (2)0.042 (15)*
H14F0.451 (3)0.523 (11)0.534 (3)0.07 (3)*
H13B0.372 (3)0.363 (9)0.257 (2)0.07 (2)*
H9B0.355 (2)0.464 (8)0.511 (2)0.053 (18)*
H15C0.218 (2)0.538 (9)0.2067 (19)0.043 (16)*
H11A0.227 (2)0.568 (8)0.125 (2)0.046 (17)*
H15F0.298 (2)0.651 (9)0.268 (2)0.057 (18)*
H9A0.354 (3)0.530 (9)0.025 (2)0.065 (19)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
O3B0.054 (2)0.036 (3)0.037 (2)0.0052 (19)0.0096 (17)0.0012 (18)
O2A0.054 (2)0.034 (3)0.040 (2)0.001 (2)0.0043 (18)0.0020 (18)
O3A0.050 (2)0.035 (3)0.041 (2)0.002 (2)0.0056 (17)0.0023 (18)
O2B0.061 (3)0.038 (3)0.038 (2)0.006 (2)0.0075 (19)0.0040 (18)
O1A0.060 (3)0.040 (3)0.047 (2)0.004 (2)0.0092 (19)0.010 (2)
O1B0.067 (3)0.034 (3)0.046 (2)0.004 (2)0.0007 (19)0.0094 (19)
C4A0.040 (3)0.029 (3)0.039 (3)0.001 (3)0.002 (2)0.004 (3)
C4B0.047 (3)0.027 (3)0.031 (3)0.005 (3)0.007 (2)0.001 (2)
C12B0.046 (3)0.024 (3)0.037 (3)0.004 (3)0.002 (2)0.002 (2)
C2A0.050 (4)0.034 (4)0.049 (3)0.004 (3)0.001 (3)0.000 (3)
C12A0.049 (3)0.024 (3)0.035 (3)0.003 (3)0.002 (2)0.000 (2)
C1B0.051 (4)0.036 (4)0.036 (3)0.005 (3)0.001 (3)0.003 (3)
C5B0.053 (3)0.026 (3)0.034 (3)0.001 (3)0.007 (3)0.000 (2)
C6B0.053 (4)0.028 (4)0.039 (3)0.003 (3)0.005 (3)0.001 (3)
C3A0.050 (3)0.030 (4)0.039 (3)0.002 (3)0.001 (3)0.000 (3)
C3B0.048 (3)0.031 (4)0.037 (3)0.002 (3)0.006 (3)0.002 (3)
C11A0.050 (4)0.026 (4)0.044 (3)0.000 (3)0.002 (3)0.002 (3)
C1A0.054 (4)0.028 (4)0.049 (3)0.004 (3)0.002 (3)0.007 (3)
C8A0.047 (3)0.030 (4)0.036 (3)0.003 (3)0.002 (2)0.002 (3)
C8B0.048 (3)0.029 (4)0.035 (3)0.003 (3)0.002 (2)0.001 (3)
C7A0.053 (3)0.026 (4)0.035 (3)0.007 (3)0.006 (2)0.000 (2)
C11B0.051 (4)0.026 (3)0.046 (3)0.001 (3)0.000 (3)0.003 (3)
C2B0.052 (4)0.034 (4)0.039 (3)0.003 (3)0.008 (3)0.002 (3)
C7B0.041 (3)0.027 (3)0.043 (3)0.005 (3)0.004 (2)0.001 (3)
C9B0.058 (4)0.035 (4)0.039 (3)0.001 (3)0.007 (3)0.003 (3)
C13A0.056 (4)0.034 (4)0.048 (4)0.001 (3)0.009 (3)0.008 (3)
C10B0.056 (4)0.027 (4)0.044 (3)0.000 (3)0.004 (3)0.002 (3)
C15B0.053 (4)0.034 (4)0.041 (3)0.005 (3)0.002 (3)0.002 (3)
C5A0.043 (3)0.032 (4)0.045 (3)0.000 (3)0.002 (3)0.003 (3)
C6A0.052 (4)0.036 (4)0.042 (3)0.000 (3)0.004 (3)0.006 (3)
C13B0.054 (4)0.032 (4)0.042 (3)0.001 (3)0.003 (3)0.001 (3)
C9A0.054 (4)0.039 (4)0.034 (3)0.003 (3)0.000 (3)0.004 (3)
C14A0.059 (4)0.036 (4)0.044 (4)0.002 (4)0.008 (3)0.003 (3)
C10A0.062 (4)0.030 (4)0.041 (3)0.001 (3)0.011 (3)0.003 (3)
C15A0.053 (4)0.036 (4)0.044 (4)0.004 (3)0.005 (3)0.001 (3)
C14B0.073 (5)0.044 (5)0.037 (3)0.012 (4)0.013 (3)0.009 (3)
Geometric parameters (Å, º) top
O3B—C12B1.375 (6)C11A—H11A0.96 (6)
O3B—C15B1.424 (7)C1A—C6A1.363 (9)
O2A—C8A1.371 (6)C1A—H1A0.96 (6)
O2A—C14A1.436 (7)C8A—C7A1.404 (7)
O3A—C12A1.371 (6)C8A—C9A1.393 (8)
O3A—C15A1.424 (7)C8B—C7B1.389 (7)
O2B—C8B1.378 (6)C8B—C9B1.391 (8)
O2B—C14B1.433 (7)C11B—C10B1.383 (8)
O1A—H1AA0.8400C11B—H11B1.04 (6)
O1A—C13A1.417 (7)C2B—H2B1.06 (6)
O1B—H1BA0.8400C9B—C10B1.382 (8)
O1B—C13B1.437 (7)C9B—H9B0.92 (6)
C4A—C3A1.401 (8)C13A—C5A1.505 (8)
C4A—C7A1.498 (8)C13A—H13A0.95 (8)
C4A—C5A1.394 (7)C13A—H13B1.03 (7)
C4B—C5B1.397 (8)C10B—H10B0.97 (6)
C4B—C3B1.397 (8)C15B—H15D1.01 (6)
C4B—C7B1.494 (8)C15B—H15E1.00 (5)
C12B—C11B1.395 (8)C15B—H15F0.97 (6)
C12B—C7B1.401 (7)C5A—C6A1.415 (8)
C2A—C3A1.386 (8)C6A—H6A1.00 (5)
C2A—C1A1.379 (8)C13B—H13C0.98 (6)
C2A—H2A1.00 (6)C13B—H13D1.00 (5)
C12A—C11A1.396 (8)C9A—C10A1.383 (8)
C12A—C7A1.394 (8)C9A—H9A1.02 (6)
C1B—C6B1.366 (8)C14A—H14A0.86 (6)
C1B—C2B1.376 (8)C14A—H14B1.02 (5)
C1B—H1B0.90 (5)C14A—H14C1.03 (7)
C5B—C6B1.411 (8)C10A—H10A1.02 (5)
C5B—C13B1.504 (8)C15A—H15A0.99 (5)
C6B—H6B1.02 (5)C15A—H15B1.01 (6)
C3A—H3A1.05 (5)C15A—H15C1.05 (6)
C3B—C2B1.392 (8)C14B—H14D1.06 (6)
C3B—H3B0.97 (6)C14B—H14E0.97 (6)
C11A—C10A1.383 (8)C14B—H14F0.92 (8)
C12B—O3B—C15B117.9 (5)C12B—C7B—C4B121.2 (5)
C8A—O2A—C14A117.8 (5)C8B—C7B—C4B121.4 (5)
C12A—O3A—C15A117.8 (5)C8B—C7B—C12B117.3 (5)
C8B—O2B—C14B117.6 (5)C8B—C9B—H9B122 (4)
C13A—O1A—H1AA109.5C10B—C9B—C8B118.4 (6)
C13B—O1B—H1BA109.5C10B—C9B—H9B119 (4)
C3A—C4A—C7A118.5 (5)O1A—C13A—C5A108.4 (5)
C5A—C4A—C3A119.0 (5)O1A—C13A—H13A110 (4)
C5A—C4A—C7A122.5 (5)O1A—C13A—H13B107 (4)
C5B—C4B—C7B122.5 (5)C5A—C13A—H13A111 (5)
C3B—C4B—C5B118.7 (5)C5A—C13A—H13B116 (4)
C3B—C4B—C7B118.8 (5)H13A—C13A—H13B105 (6)
O3B—C12B—C11B123.7 (5)C11B—C10B—H10B123 (3)
O3B—C12B—C7B114.5 (5)C9B—C10B—C11B121.9 (6)
C11B—C12B—C7B121.8 (5)C9B—C10B—H10B115 (3)
C3A—C2A—H2A117 (3)O3B—C15B—H15D106 (3)
C1A—C2A—C3A119.2 (6)O3B—C15B—H15E109 (3)
C1A—C2A—H2A123 (3)O3B—C15B—H15F106 (4)
O3A—C12A—C11A123.6 (5)H15D—C15B—H15E112 (5)
O3A—C12A—C7A115.0 (5)H15D—C15B—H15F106 (5)
C7A—C12A—C11A121.4 (5)H15E—C15B—H15F117 (5)
C6B—C1B—C2B120.9 (6)C4A—C5A—C13A122.4 (5)
C6B—C1B—H1B112 (3)C4A—C5A—C6A118.8 (5)
C2B—C1B—H1B126 (3)C6A—C5A—C13A118.8 (5)
C4B—C5B—C6B118.8 (5)C1A—C6A—C5A120.8 (6)
C4B—C5B—C13B122.6 (5)C1A—C6A—H6A122 (3)
C6B—C5B—C13B118.6 (5)C5A—C6A—H6A117 (3)
C1B—C6B—C5B121.1 (6)O1B—C13B—C5B112.1 (5)
C1B—C6B—H6B121 (3)O1B—C13B—H13C105 (3)
C5B—C6B—H6B118 (3)O1B—C13B—H13D112 (3)
C4A—C3A—H3A116 (3)C5B—C13B—H13C109 (4)
C2A—C3A—C4A121.3 (5)C5B—C13B—H13D109 (3)
C2A—C3A—H3A123 (3)H13C—C13B—H13D110 (5)
C4B—C3B—H3B119 (4)C8A—C9A—H9A119 (4)
C2B—C3B—C4B121.6 (6)C10A—C9A—C8A118.5 (5)
C2B—C3B—H3B120 (4)C10A—C9A—H9A123 (4)
C12A—C11A—H11A116 (3)O2A—C14A—H14A112 (4)
C10A—C11A—C12A119.0 (6)O2A—C14A—H14B111 (3)
C10A—C11A—H11A125 (3)O2A—C14A—H14C106 (3)
C2A—C1A—H1A118 (4)H14A—C14A—H14B114 (5)
C6A—C1A—C2A120.8 (6)H14A—C14A—H14C110 (5)
C6A—C1A—H1A121 (4)H14B—C14A—H14C104 (4)
O2A—C8A—C7A115.2 (5)C11A—C10A—H10A120 (3)
O2A—C8A—C9A123.0 (5)C9A—C10A—C11A121.6 (6)
C9A—C8A—C7A121.8 (5)C9A—C10A—H10A118 (3)
O2B—C8B—C7B114.1 (5)O3A—C15A—H15A106 (3)
O2B—C8B—C9B123.6 (5)O3A—C15A—H15B111 (3)
C7B—C8B—C9B122.2 (5)O3A—C15A—H15C114 (3)
C12A—C7A—C4A120.8 (5)H15A—C15A—H15B112 (4)
C12A—C7A—C8A117.6 (5)H15A—C15A—H15C107 (4)
C8A—C7A—C4A121.5 (5)H15B—C15A—H15C108 (4)
C12B—C11B—H11B118 (3)O2B—C14B—H14D109 (3)
C10B—C11B—C12B118.3 (6)O2B—C14B—H14E104 (3)
C10B—C11B—H11B124 (3)O2B—C14B—H14F112 (4)
C1B—C2B—C3B118.9 (6)H14D—C14B—H14E108 (5)
C1B—C2B—H2B120 (3)H14D—C14B—H14F110 (6)
C3B—C2B—H2B121 (3)H14E—C14B—H14F114 (6)
O3B—C12B—C11B—C10B179.2 (5)C11A—C12A—C7A—C4A173.1 (5)
O3B—C12B—C7B—C4B4.4 (7)C11A—C12A—C7A—C8A3.8 (8)
O3B—C12B—C7B—C8B177.4 (5)C1A—C2A—C3A—C4A1.3 (9)
O2A—C8A—C7A—C4A6.5 (8)C8A—C9A—C10A—C11A0.2 (9)
O2A—C8A—C7A—C12A176.7 (5)C8B—C9B—C10B—C11B0.5 (9)
O2A—C8A—C9A—C10A178.6 (5)C7A—C4A—C3A—C2A177.6 (5)
O3A—C12A—C11A—C10A179.2 (5)C7A—C4A—C5A—C13A4.6 (8)
O3A—C12A—C7A—C4A5.8 (7)C7A—C4A—C5A—C6A176.5 (5)
O3A—C12A—C7A—C8A177.3 (5)C7A—C12A—C11A—C10A2.0 (9)
O2B—C8B—C7B—C4B4.6 (8)C7A—C8A—C9A—C10A1.7 (9)
O2B—C8B—C7B—C12B177.3 (5)C11B—C12B—C7B—C4B175.5 (5)
O2B—C8B—C9B—C10B178.8 (5)C11B—C12B—C7B—C8B2.6 (8)
O1A—C13A—C5A—C4A131.7 (6)C2B—C1B—C6B—C5B0.4 (8)
O1A—C13A—C5A—C6A47.1 (7)C7B—C4B—C5B—C6B179.0 (5)
C4A—C5A—C6A—C1A0.7 (9)C7B—C4B—C5B—C13B1.7 (8)
C4B—C5B—C6B—C1B1.2 (8)C7B—C4B—C3B—C2B179.7 (5)
C4B—C5B—C13B—O1B114.1 (6)C7B—C12B—C11B—C10B0.8 (9)
C4B—C3B—C2B—C1B1.4 (8)C7B—C8B—C9B—C10B1.5 (9)
C12B—C11B—C10B—C9B0.8 (9)C9B—C8B—C7B—C4B175.1 (5)
C2A—C1A—C6A—C5A0.7 (9)C9B—C8B—C7B—C12B3.0 (8)
C12A—C11A—C10A—C9A0.1 (9)C13A—C5A—C6A—C1A178.2 (6)
C5B—C4B—C3B—C2B0.6 (8)C15B—O3B—C12B—C11B1.0 (8)
C5B—C4B—C7B—C12B81.8 (7)C15B—O3B—C12B—C7B179.1 (5)
C5B—C4B—C7B—C8B100.1 (6)C5A—C4A—C3A—C2A0.1 (8)
C6B—C1B—C2B—C3B0.9 (8)C5A—C4A—C7A—C12A72.9 (7)
C6B—C5B—C13B—O1B65.2 (7)C5A—C4A—C7A—C8A110.4 (6)
C3A—C4A—C7A—C12A104.7 (6)C13B—C5B—C6B—C1B178.2 (5)
C3A—C4A—C7A—C8A72.0 (7)C9A—C8A—C7A—C4A173.2 (5)
C3A—C4A—C5A—C13A177.8 (5)C9A—C8A—C7A—C12A3.6 (8)
C3A—C4A—C5A—C6A1.0 (8)C14A—O2A—C8A—C7A169.8 (5)
C3A—C2A—C1A—C6A1.7 (9)C14A—O2A—C8A—C9A10.5 (8)
C3B—C4B—C5B—C6B0.7 (7)C15A—O3A—C12A—C11A0.2 (8)
C3B—C4B—C5B—C13B178.7 (5)C15A—O3A—C12A—C7A178.6 (5)
C3B—C4B—C7B—C12B98.5 (6)C14B—O2B—C8B—C7B172.3 (6)
C3B—C4B—C7B—C8B79.6 (7)C14B—O2B—C8B—C9B8.0 (9)
(2',6'-dimethoxy-[1,1'-biphenyl]-2-yl)methanol (absorbed in crystalline sponge) (4_1_24a) top
Crystal data top
C115.572H79.804I18N36O1.514Zn9F(000) = 18091
Mr = 4869.59Dx = 1.339 Mg m3
Monoclinic, C2/cCu Kα radiation, λ = 1.54184 Å
a = 78.549 (10) ÅCell parameters from 5081 reflections
b = 14.9682 (8) Åθ = 2.3–70.1°
c = 41.688 (3) ŵ = 19.31 mm1
β = 99.709 (11)°T = 100 K
V = 48312 (8) Å3Block, light yellow
Z = 80.26 × 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 HF29042 reflections with I > 2σ(I)
Varimax focusing mirrors monochromatorRint = 0.093
Detector resolution: 10 pixels mm-1θmax = 68.3°, θmin = 2.3°
profile data from ω–scansh = 9394
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 = 1714
Tmin = 0.043, Tmax = 0.274l = 5041
146635 measured reflections
Refinement top
Refinement on F2Primary atom site location: dual
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.174H-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 reflectionsΔρmax = 1.57 e Å3
1877 parametersΔρmin = 1.11 e Å3
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
xyzUiso*/UeqOcc. (<1)
I3030.41422 (7)0.4965 (3)0.74128 (15)0.075 (2)0.51 (2)
I4160.04800 (10)1.3832 (8)0.2129 (3)0.059 (2)0.2148
I4150.0961 (3)1.4854 (10)0.2643 (5)0.1178 (15)0.2148
I3060.37874 (9)0.3998 (5)0.40042 (17)0.0909 (17)0.533 (16)
I3040.36529 (7)0.3442 (6)0.74383 (19)0.087 (2)0.51 (2)
I3090.24669 (7)0.01909 (15)0.39631 (7)0.1218 (14)0.845 (8)
I4130.22626 (16)0.9679 (9)0.2747 (3)0.120 (4)*0.184 (6)
I3170.0798 (2)0.5110 (4)0.05472 (18)0.255 (9)0.4481
I3050.43317 (10)0.5021 (3)0.43220 (16)0.1004 (19)0.533 (16)
I3100.19792 (4)0.1670 (3)0.40513 (8)0.1245 (13)0.845 (8)
I4140.22948 (16)0.9406 (10)0.1694 (4)0.123 (5)*0.184 (6)
I3120.21794 (6)0.1062 (2)0.05810 (6)0.1279 (13)0.824 (6)
I3180.03270 (14)0.6663 (10)0.06752 (18)0.220 (8)0.4481
I3020.55939 (4)0.03782 (14)0.84116 (8)0.1060 (10)0.727 (5)
I3010.55920 (4)0.03355 (15)0.94603 (7)0.1055 (11)0.727 (5)
I3110.27216 (7)0.02023 (19)0.10059 (9)0.1487 (17)0.824 (6)
Zn480.0768 (3)1.3533 (18)0.2457 (8)0.0932 (13)0.2148
Zn320.39682 (10)0.3534 (5)0.7381 (2)0.066 (3)0.51 (2)
Zn390.06350 (17)0.6566 (7)0.0574 (2)0.148 (7)0.4481
Zn330.40938 (14)0.3841 (8)0.4261 (3)0.0874 (19)0.533 (16)
Zn350.22895 (7)0.1606 (3)0.39549 (10)0.0926 (13)0.845 (8)
Zn360.24827 (9)0.1333 (3)0.08643 (11)0.0995 (17)0.824 (6)
Zn470.2171 (2)0.8963 (10)0.2200 (4)0.097 (7)*0.184 (6)
Zn310.54762 (6)0.0951 (2)0.89016 (13)0.0815 (13)0.727 (5)
N3270.1307 (3)1.0259 (10)0.1914 (3)0.067 (4)
N3030.4602 (3)0.0348 (11)0.8711 (4)0.086 (6)
N3340.0583 (3)0.9425 (9)0.1337 (3)0.073 (5)
N3220.2278 (3)0.4312 (11)0.2024 (4)0.075 (5)
N3320.0644 (3)0.8108 (9)0.1028 (4)0.082 (6)
N3330.0565 (2)0.9426 (9)0.0769 (3)0.069 (5)
N3080.3946 (3)0.0716 (10)0.6011 (3)0.083 (6)
N3120.3877 (3)0.2427 (12)0.5540 (6)0.092 (5)
N3040.4324 (3)0.0156 (10)0.8466 (4)0.082 (5)
N3290.0896 (3)1.2570 (12)0.2227 (5)0.087 (6)
N3260.1277 (3)0.8980 (12)0.1590 (4)0.082 (5)
C3790.1142 (3)1.0357 (10)0.1854 (4)0.067 (6)
N3020.4579 (3)0.0951 (12)0.8403 (4)0.087 (6)
N3090.4015 (3)0.2082 (11)0.5788 (4)0.092 (6)
N3140.2933 (3)0.3916 (14)0.4984 (5)0.090 (6)
N3300.0793 (3)0.7373 (12)0.0904 (4)0.084 (5)
N3240.2204 (3)0.7589 (11)0.2134 (5)0.086 (5)
N3210.2325 (3)0.3071 (11)0.2369 (4)0.080 (5)
N3310.0647 (3)0.7202 (11)0.0135 (4)0.093 (5)
N3350.0508 (3)1.2649 (12)0.1106 (5)0.099 (6)
N3150.2979 (3)0.5203 (12)0.5313 (5)0.089 (6)
N3180.2434 (3)0.2462 (13)0.4282 (5)0.092 (5)
N3110.4113 (6)0.310 (2)0.4683 (6)0.090 (8)0.7154
N3280.1021 (3)0.9777 (10)0.1669 (4)0.086 (6)
N3250.1914 (3)0.9135 (12)0.1982 (5)0.091 (6)
N3130.3581 (3)0.3959 (13)0.5366 (5)0.094 (6)
N3060.4092 (3)0.2649 (12)0.7722 (5)0.088 (6)
N3360.0750 (3)0.7157 (10)0.2113 (4)0.089 (6)
C3970.0557 (4)0.9814 (14)0.1072 (4)0.086 (7)
N3230.2456 (3)0.2048 (11)0.1304 (4)0.103 (6)
C3430.2819 (4)0.5295 (14)0.5264 (5)0.083 (7)
C3930.0614 (3)0.8104 (12)0.0444 (4)0.074 (5)
N3200.2244 (3)0.4437 (10)0.2590 (4)0.084 (5)
C3070.4432 (4)0.0448 (15)0.8644 (5)0.079 (6)
C3570.2279 (3)0.3139 (12)0.2931 (4)0.076 (6)
N3190.2296 (3)0.2251 (11)0.3523 (4)0.091 (6)
C3800.1110 (4)0.9112 (12)0.1546 (5)0.084 (7)
C3850.0883 (4)1.1372 (14)0.1870 (6)0.088 (7)
H3850.0814391.1016240.1709230.105*
C3630.2364 (3)0.2937 (13)0.1825 (5)0.080 (5)
C3880.1002 (3)0.8464 (12)0.1332 (5)0.075 (6)
C3080.4407 (4)0.0855 (13)0.8355 (4)0.078 (6)
C3160.4295 (4)0.1482 (14)0.8133 (5)0.084 (7)
C3520.2651 (4)0.3516 (15)0.4729 (6)0.091 (6)
C3810.1057 (3)1.1134 (14)0.1971 (5)0.075 (6)
N3070.3990 (3)0.2850 (13)0.6951 (4)0.104 (6)
N3160.2692 (3)0.4730 (15)0.5089 (4)0.104 (7)
C3090.4357 (2)0.1255 (8)0.8753 (4)0.094 (6)
C3100.44631 (19)0.1837 (11)0.8956 (5)0.122 (8)
H3100.4583680.1725330.9008530.147*
C3110.4393 (2)0.2583 (10)0.9083 (4)0.124 (8)
H3110.4464940.2980260.9222610.148*
N3050.4216 (2)0.2746 (7)0.9007 (3)0.093 (5)
C3120.41104 (19)0.2164 (9)0.8804 (4)0.099 (6)
H3120.3989810.2276040.8751320.118*
C3130.4181 (2)0.1419 (8)0.8676 (3)0.096 (6)
H3130.4108540.1021100.8537230.115*
C3780.1373 (4)0.9546 (13)0.1788 (4)0.079 (6)
N3100.3960 (3)0.0828 (13)0.5448 (5)0.105 (7)
C4060.0666 (4)0.8048 (13)0.1574 (5)0.089 (7)
C3950.0690 (4)0.6837 (15)0.0121 (5)0.090 (6)
H3950.0733010.6242720.0101410.109*
C3610.2325 (3)0.3459 (10)0.2089 (5)0.078 (6)
C4020.0482 (4)1.2217 (13)0.1365 (6)0.089 (6)
H4020.0451091.2531450.1564630.107*0.727 (5)
C4040.0763 (3)0.6737 (15)0.1822 (5)0.079 (6)
H4040.0807310.6146850.1793040.095*
C3840.0810 (4)1.2079 (14)0.1991 (5)0.085 (7)
H3840.0693311.2228140.1904370.102*
C4050.0710 (4)0.7192 (16)0.1568 (4)0.100 (9)
H4050.0703240.6866500.1374650.120*
C3170.4126 (4)0.1413 (15)0.8069 (5)0.084 (7)
H3170.4071610.0943360.8167410.101*
C3620.2247 (3)0.4772 (14)0.2282 (5)0.082 (6)
C3260.3936 (4)0.0383 (15)0.5708 (6)0.094 (7)
C3820.1153 (3)1.1711 (17)0.2206 (7)0.096 (8)
H3820.1274481.1640500.2272400.116*
C3440.2767 (4)0.4104 (17)0.4940 (4)0.091 (7)
C3340.3910 (3)0.0593 (14)0.5666 (5)0.082 (6)
C3270.4043 (9)0.2188 (18)0.5216 (6)0.090 (8)0.7154
C3990.0533 (3)1.0808 (13)0.1075 (5)0.082 (6)
C3420.3033 (4)0.4471 (16)0.5172 (5)0.087 (7)
C3250.4001 (3)0.1699 (14)0.5502 (6)0.085 (6)
C3290.4099 (10)0.351 (2)0.4946 (8)0.090 (8)0.7154
H3290.4103110.4139290.4943470.107*0.7154
C3530.2479 (4)0.3482 (16)0.4720 (5)0.094 (6)
H3530.2429440.3830060.4871800.112*
C3060.4667 (4)0.0342 (17)0.8585 (6)0.094 (7)
C3550.2336 (4)0.1824 (17)0.3265 (6)0.099 (8)
H3550.2371380.1217170.3288270.118*
C3750.1566 (4)0.9416 (14)0.1858 (5)0.083 (6)
C3390.3223 (5)0.4325 (19)0.5250 (6)0.110 (10)
C3980.0632 (3)0.8527 (13)0.1295 (4)0.074 (6)
C3280.4077 (5)0.3102 (17)0.5238 (6)0.090 (8)0.7154
H3280.4084030.3425560.5435480.107*0.7154
C3890.0832 (4)0.8346 (14)0.1343 (5)0.090 (8)
H3890.0783860.8648340.1507400.108*
C3210.3982 (4)0.1986 (14)0.6346 (5)0.093 (6)
C3240.3986 (4)0.1565 (12)0.6033 (5)0.086 (7)
C3640.2413 (4)0.2038 (16)0.1849 (6)0.097 (6)
H3640.2414390.1724020.2047740.117*
C4010.0537 (4)1.2213 (15)0.0828 (6)0.094 (6)
H4010.0558271.2549330.0632090.113*
C3200.4031 (4)0.2922 (15)0.6414 (5)0.102 (7)
H3200.4067240.3264670.6245720.122*
C3540.2371 (4)0.2965 (18)0.4500 (6)0.103 (6)
H3540.2250110.2965260.4502700.123*
C3680.2212 (3)0.7272 (15)0.2443 (7)0.092 (7)
H3680.2221840.7681340.2619340.110*
C3180.4021 (4)0.2016 (13)0.7859 (5)0.090 (8)
H3180.3898750.1950700.7819310.108*
C3600.2285 (3)0.3555 (15)0.2612 (5)0.084 (6)
C3960.0610 (3)0.8576 (14)0.0756 (4)0.081 (6)
C4030.0498 (4)1.1265 (13)0.1375 (5)0.091 (6)
H4030.0484711.0952650.1575930.109*
C3560.2328 (4)0.2220 (18)0.2972 (6)0.109 (9)
H3560.2355350.1888420.2792520.130*
C3900.0723 (5)0.7797 (18)0.1124 (7)0.114 (10)
H3900.0603250.7737380.1134460.137*
C3700.2226 (4)0.5724 (16)0.2250 (7)0.100 (8)
C3580.2244 (4)0.3567 (15)0.3192 (5)0.097 (8)
H3580.2214220.4182870.3177540.116*
C4070.0658 (5)0.8432 (14)0.1878 (5)0.119 (12)
H4070.0629480.9046700.1903900.143*
C3230.3954 (4)0.1984 (15)0.6914 (5)0.110 (7)
H3230.3931520.1655970.7097450.132*
C3590.2251 (4)0.3128 (15)0.3481 (5)0.104 (9)
H3590.2222120.3448320.3661730.125*
C4000.0539 (4)1.1314 (14)0.0807 (5)0.094 (6)
H4000.0545101.1036100.0600280.112*
C3360.3853 (5)0.1859 (16)0.5291 (7)0.123 (11)
H3360.3814520.2061590.5074780.148*
C3720.2197 (5)0.7029 (16)0.1875 (7)0.138 (14)
H3720.2179670.7259230.1659860.165*
C3940.0678 (4)0.7243 (13)0.0420 (5)0.087 (6)
H3940.0713170.6948150.0599760.104*
C3350.3889 (4)0.0921 (15)0.5359 (6)0.099 (8)
H3350.3898960.0526990.5184340.119*
C3140.4257 (5)0.2787 (15)0.7819 (7)0.109 (9)
H3140.4305180.3299200.7733680.131*
C3370.3511 (4)0.454 (3)0.5544 (9)0.139 (14)
H3370.3584280.4833430.5716150.167*
C3190.4027 (4)0.3293 (17)0.6683 (6)0.109 (7)
H3190.4050450.3915240.6701980.131*
C3830.1062 (4)1.2386 (17)0.2335 (6)0.103 (9)
H3830.1120781.2733250.2509620.123*
C3660.2414 (5)0.2840 (16)0.1260 (6)0.118 (8)
H3660.2408370.3093510.1049560.142*
C3740.1652 (4)0.979 (3)0.2125 (11)0.094 (9)0.59 (6)
H3740.1599771.0171250.2260970.113*0.59 (6)
C3150.4370 (4)0.2258 (17)0.8037 (7)0.100 (8)
H3150.4487600.2414250.8111500.120*
C4080.0690 (5)0.7969 (17)0.2139 (6)0.125 (12)
H4080.0667950.8242470.2346970.150*
C3220.3949 (4)0.1542 (16)0.6622 (6)0.106 (7)
H3220.3921540.0923120.6609280.127*
C3310.4064 (5)0.1747 (19)0.4929 (5)0.090 (8)0.7154
H3310.4053330.1115850.4911880.107*0.7154
C3920.0574 (4)0.8523 (14)0.0189 (5)0.099 (7)
H3920.0536130.9126190.0202290.119*
C3400.3317 (5)0.366 (2)0.5060 (9)0.138 (14)
H3400.3250160.3297550.4897120.165*
C3330.3912 (5)0.1205 (15)0.5923 (7)0.128 (12)
H3330.3921010.0997780.6140110.153*
C3670.2375 (4)0.3387 (16)0.1523 (5)0.104 (7)
H3670.2356420.4011960.1498570.125*
C3760.1656 (4)0.899 (4)0.1618 (10)0.094 (9)0.59 (6)
H3760.1592420.8766090.1419980.113*0.59 (6)
C3320.3901 (4)0.2143 (15)0.5854 (7)0.096 (7)
H3320.3911440.2563740.6027180.115*
C3910.0591 (4)0.8042 (14)0.0104 (5)0.107 (7)
H3910.0560640.8330860.0289020.128*
C3690.2207 (4)0.6347 (15)0.2505 (7)0.104 (9)
H3690.2191540.6136890.2712730.125*
C3730.1838 (4)0.954 (4)0.2195 (10)0.094 (9)0.59 (6)
H3730.1903510.9690910.2401180.113*0.59 (6)
C3710.2215 (4)0.6115 (15)0.1930 (7)0.112 (10)
H3710.2221120.5733030.1750360.134*
C3380.3337 (6)0.473 (3)0.5492 (9)0.162 (17)
H3380.3295140.5158270.5627880.194*
C3770.1833 (4)0.892 (4)0.1685 (9)0.094 (9)0.59 (6)
H3770.1895700.8714870.1522970.113*0.59 (6)
C3410.3486 (5)0.356 (3)0.5114 (10)0.167 (19)
H3410.3540600.3206930.4971890.200*
C3300.4100 (5)0.224 (2)0.4678 (6)0.090 (8)0.7154
H3300.4116320.1931600.4485260.107*0.7154
C3870.1063 (5)0.802 (2)0.1097 (9)0.148 (15)
H3870.1182600.8050120.1083800.178*
C3860.0951 (5)0.751 (2)0.0868 (8)0.132 (12)
H3860.0992830.7255390.0686690.159*
I3160.05000 (8)1.3938 (4)0.21849 (15)0.151 (3)0.7852
Zn380.07935 (8)1.3581 (5)0.2479 (2)0.0932 (13)0.7852
I3150.10327 (6)1.4697 (2)0.26658 (11)0.1178 (15)0.7852
C3450.2739 (4)0.6108 (19)0.5388 (6)0.103 (7)
I4090.2339 (4)0.0143 (8)0.3930 (4)0.1218 (14)0.155 (8)
Zn450.2252 (3)0.1762 (13)0.3962 (4)0.0926 (13)0.155 (8)
I4100.1949 (3)0.2109 (16)0.4054 (8)0.213 (16)0.155 (8)
I4060.3829 (2)0.3969 (8)0.3946 (2)0.175 (5)0.467 (16)
Zn430.4130 (2)0.3704 (9)0.4212 (3)0.0874 (19)0.467 (16)
I4050.4377 (3)0.4813 (9)0.4359 (4)0.211 (7)0.467 (16)
I4020.55970 (16)0.0850 (6)0.8137 (3)0.158 (5)0.273 (5)
Zn410.5500 (2)0.1059 (8)0.8678 (4)0.124 (6)0.273 (5)
I4010.56293 (16)0.0140 (6)0.9163 (3)0.150 (4)0.273 (5)
I3140.22815 (4)0.91759 (16)0.14807 (8)0.1151 (10)0.816 (6)
Zn370.21815 (5)0.8969 (2)0.20228 (13)0.0845 (11)0.816 (6)
I3130.23042 (3)0.99008 (13)0.25188 (7)0.1029 (10)0.816 (6)
N3010.52195 (19)0.0741 (11)0.8812 (5)0.105 (7)
C3050.5125 (3)0.1161 (13)0.8542 (5)0.167 (17)
H3050.5181790.1528610.8407640.201*
C3040.4947 (3)0.1042 (15)0.8469 (4)0.147 (14)
H3040.4882400.1329130.8284580.177*
C3030.48638 (19)0.0504 (12)0.8666 (5)0.092 (7)
C3020.4958 (3)0.0084 (13)0.8936 (5)0.150 (17)
H3020.4901460.0283550.9070810.180*
C3010.5136 (3)0.0203 (13)0.9009 (5)0.153 (15)
H3010.5200840.0084090.9193870.184*
C3490.2568 (4)0.6385 (16)0.5290 (5)0.095 (6)
H3490.2495660.6040640.5130240.114*
C3460.2846 (5)0.663 (2)0.5626 (9)0.134 (11)
H3460.2964920.6502980.5692100.161*
I4040.36265 (19)0.3240 (14)0.7422 (3)0.186 (6)0.49 (2)
Zn420.3940 (2)0.3424 (9)0.7370 (2)0.138 (8)0.49 (2)
I4030.4088 (3)0.4912 (5)0.7346 (3)0.201 (6)0.49 (2)
I3080.39334 (18)0.4110 (8)0.4907 (3)0.200 (7)0.4234
Zn340.38441 (18)0.3801 (7)0.5445 (3)0.1029 (13)0.4234
I3070.39627 (15)0.4717 (7)0.5950 (3)0.195 (6)0.4234
N3170.2595 (4)0.7625 (14)0.5644 (6)0.109 (6)
C3470.2762 (5)0.738 (2)0.5764 (9)0.140 (11)
H3470.2825310.7712250.5939610.168*
Zn460.2605 (3)0.1300 (11)0.1015 (4)0.117 (8)0.176 (6)
I4120.2354 (4)0.0587 (12)0.0647 (3)0.192 (12)0.176 (6)
I4110.2874 (3)0.0542 (9)0.1306 (6)0.200 (13)0.176 (6)
I4080.39371 (10)0.3932 (3)0.48675 (9)0.0865 (15)0.5322
Zn440.38450 (16)0.3794 (6)0.5416 (3)0.1029 (13)0.5322
I4070.39813 (8)0.4774 (3)0.58977 (9)0.0751 (12)0.5322
I5080.3824 (5)0.401 (3)0.4786 (9)0.080*0.0444
I5070.3851 (5)0.479 (2)0.5840 (8)0.080*0.0444
Zn540.385 (2)0.365 (4)0.5382 (10)0.080*0.0444
C3650.2458 (4)0.1601 (16)0.1579 (5)0.096 (6)
H3650.2491190.0988940.1592280.115*
C3480.2497 (5)0.7134 (18)0.5414 (7)0.120 (8)
H3480.2380440.7297670.5337190.143*
I4170.08076 (10)0.5103 (4)0.05660 (18)0.118 (2)0.5116
Zn490.06366 (9)0.6543 (5)0.05712 (18)0.075 (3)0.5116
I4180.03289 (6)0.6650 (6)0.06772 (17)0.121 (3)0.5116
I5170.0956 (5)0.528 (3)0.0598 (11)0.080*0.0402
Zn590.0718 (6)0.644 (4)0.057 (3)0.080*0.0402
I5180.0406 (5)0.605 (3)0.0584 (10)0.080*0.0402
O3A0.4585 (3)0.4295 (17)0.3071 (6)0.073 (6)0.5048
C1A0.4599 (5)0.1727 (16)0.2377 (8)0.082 (8)0.5048
H1A0.4582130.1110390.2327670.099*0.5048
O1A0.5049 (4)0.2538 (16)0.2993 (7)0.078 (7)0.5048
H1AA0.5006840.2020760.2987000.118*0.5048
O2A0.4771 (4)0.4687 (15)0.2079 (6)0.082 (7)0.5048
C5A0.4768 (4)0.2893 (16)0.2677 (7)0.071 (6)0.5048
C12A0.4638 (4)0.4887 (17)0.2863 (7)0.070 (6)0.5048
C4A0.4661 (4)0.3530 (14)0.2496 (7)0.064 (6)0.5048
C6A0.4735 (4)0.1997 (16)0.2617 (8)0.079 (7)0.5048
H6A0.4805130.1560470.2739760.095*0.5048
C8A0.4736 (4)0.5082 (16)0.2355 (6)0.078 (7)0.5048
C11A0.4653 (5)0.5799 (18)0.2931 (8)0.082 (8)0.5048
H11A0.4624280.6035100.3126690.098*0.5048
C9A0.4752 (4)0.5987 (17)0.2421 (7)0.079 (8)0.5048
H9A0.4791220.6370620.2267090.095*0.5048
C14A0.4848 (7)0.525 (3)0.1861 (11)0.106 (15)0.5048
H14A0.4817800.5019300.1638460.159*0.5048
H14B0.4973580.5247580.1926580.159*0.5048
H14C0.4804060.5859240.1870230.159*0.5048
C2A0.4488 (4)0.2354 (15)0.2211 (8)0.075 (7)0.5048
H2A0.4391380.2170640.2054810.089*0.5048
C15A0.4542 (7)0.461 (4)0.3371 (10)0.114 (16)0.5048
H15A0.4433970.4957710.3327010.171*0.5048
H15B0.4634800.4998340.3480460.171*0.5048
H15C0.4526660.4105820.3511930.171*0.5048
C7A0.4678 (4)0.4507 (16)0.2579 (6)0.068 (6)0.5048
C13A0.4912 (4)0.318 (2)0.2937 (10)0.086 (9)0.5048
H13A0.4958990.3753240.2874530.103*0.5048
H13B0.4866850.3271740.3142100.103*0.5048
C4730.1849 (5)0.987 (3)0.208 (2)0.094 (9)0.41 (6)
H4730.1925231.0325120.2171010.113*0.41 (6)
C4740.1660 (4)1.002 (4)0.2037 (17)0.094 (9)0.41 (6)
H4740.1611471.0516060.2133500.113*0.41 (6)
C4760.1644 (5)0.865 (4)0.1718 (18)0.094 (9)0.41 (6)
H4760.1573530.8214400.1594190.113*0.41 (6)
C4770.1821 (5)0.858 (4)0.1771 (17)0.094 (9)0.41 (6)
H4770.1876490.8139860.1658930.113*0.41 (6)
C3500.2594 (4)0.251 (2)0.4277 (8)0.134 (9)
H3500.2633790.2235660.4099380.161*
C3510.2719 (4)0.294 (2)0.4508 (7)0.126 (9)
H3510.2839370.2855740.4516570.151*
C4300.4011 (14)0.231 (5)0.4642 (11)0.090 (8)0.2846
H4300.3998880.2030860.4434390.107*0.2846
C4290.407 (2)0.353 (5)0.4937 (19)0.090 (8)0.2846
H4290.4112130.4112960.4960500.107*0.2846
C4310.3978 (14)0.181 (4)0.4893 (9)0.090 (8)0.2846
H4310.3934650.1216570.4862070.107*0.2846
C4280.4008 (16)0.314 (3)0.5205 (14)0.090 (8)0.2846
H4280.3971730.3481510.5373680.107*0.2846
C4270.401 (2)0.221 (3)0.5202 (11)0.090 (8)0.2846
N4110.4058 (16)0.314 (5)0.4662 (15)0.090 (8)0.2846
C3A0.4519 (4)0.3254 (15)0.2276 (7)0.063 (6)0.5048
H3A0.4441790.3687480.2167040.076*0.5048
C10A0.4711 (5)0.6348 (19)0.2705 (7)0.087 (8)0.5048
H10A0.4723530.6971950.2744140.104*0.5048
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
I3030.121 (5)0.0410 (18)0.063 (3)0.0006 (14)0.0200 (17)0.0063 (14)
I4160.061 (3)0.055 (4)0.069 (5)0.022 (3)0.033 (3)0.027 (3)
I4150.225 (5)0.0515 (16)0.0921 (14)0.0122 (18)0.069 (3)0.0238 (13)
I3060.148 (4)0.072 (2)0.062 (3)0.024 (2)0.045 (2)0.016 (2)
I3040.092 (3)0.093 (3)0.077 (3)0.011 (2)0.018 (2)0.023 (2)
I3090.204 (4)0.0653 (11)0.1035 (15)0.0039 (17)0.047 (2)0.0093 (10)
I3170.69 (3)0.020 (3)0.042 (3)0.016 (5)0.013 (6)0.000 (2)
I3050.189 (5)0.0251 (17)0.095 (3)0.0099 (19)0.047 (3)0.0114 (14)
I3100.127 (2)0.157 (4)0.0939 (17)0.0413 (19)0.0318 (13)0.0173 (19)
I3120.197 (3)0.111 (2)0.0844 (15)0.044 (2)0.0505 (18)0.0309 (13)
I3180.333 (13)0.270 (16)0.051 (4)0.123 (11)0.015 (5)0.064 (6)
I3020.145 (2)0.0459 (11)0.137 (2)0.0074 (11)0.0526 (17)0.0042 (12)
I3010.136 (2)0.0591 (12)0.112 (2)0.0057 (11)0.0084 (15)0.0383 (12)
I3110.257 (4)0.0762 (16)0.137 (3)0.040 (2)0.103 (3)0.0349 (16)
Zn480.185 (4)0.0534 (17)0.053 (2)0.012 (2)0.054 (2)0.0096 (12)
Zn320.095 (5)0.042 (4)0.061 (6)0.008 (3)0.015 (3)0.001 (3)
Zn390.350 (18)0.069 (9)0.019 (5)0.040 (9)0.017 (8)0.021 (5)
Zn330.196 (6)0.038 (3)0.043 (4)0.023 (3)0.063 (3)0.007 (2)
Zn350.146 (4)0.074 (2)0.0623 (17)0.016 (2)0.0299 (19)0.0044 (15)
Zn360.187 (5)0.056 (2)0.067 (3)0.005 (3)0.053 (3)0.002 (2)
Zn310.125 (3)0.0361 (18)0.081 (3)0.0023 (18)0.010 (2)0.0089 (18)
N3270.108 (13)0.053 (9)0.040 (7)0.005 (9)0.018 (8)0.002 (6)
N3030.15 (2)0.049 (10)0.060 (10)0.008 (11)0.028 (11)0.004 (8)
N3340.158 (16)0.034 (7)0.032 (7)0.010 (8)0.033 (8)0.004 (5)
N3220.120 (14)0.058 (9)0.051 (8)0.002 (9)0.030 (8)0.005 (7)
N3320.173 (18)0.027 (7)0.050 (8)0.002 (8)0.030 (9)0.000 (6)
N3330.150 (15)0.028 (7)0.035 (7)0.003 (8)0.028 (8)0.009 (5)
N3080.179 (19)0.044 (8)0.035 (7)0.001 (9)0.041 (9)0.001 (6)
N3120.117 (15)0.049 (8)0.113 (11)0.004 (9)0.028 (11)0.011 (7)
N3040.144 (17)0.033 (8)0.072 (11)0.012 (9)0.029 (10)0.002 (7)
N3290.140 (18)0.056 (10)0.074 (12)0.005 (11)0.042 (12)0.000 (9)
N3260.112 (15)0.067 (11)0.069 (11)0.015 (10)0.020 (10)0.007 (8)
C3790.14 (2)0.022 (7)0.039 (8)0.012 (9)0.029 (10)0.018 (6)
N3020.149 (19)0.053 (10)0.062 (10)0.015 (11)0.024 (11)0.014 (8)
N3090.166 (19)0.054 (10)0.067 (11)0.033 (11)0.047 (11)0.025 (8)
N3140.119 (17)0.084 (13)0.074 (12)0.008 (12)0.033 (11)0.001 (10)
N3300.132 (17)0.063 (11)0.057 (10)0.006 (11)0.018 (10)0.000 (8)
N3240.105 (14)0.047 (9)0.106 (15)0.011 (9)0.021 (11)0.011 (9)
N3210.135 (16)0.055 (9)0.053 (9)0.005 (9)0.025 (9)0.017 (7)
N3310.190 (17)0.044 (7)0.043 (7)0.011 (9)0.015 (9)0.001 (6)
N3350.161 (16)0.049 (8)0.081 (9)0.003 (10)0.000 (10)0.003 (6)
N3150.134 (18)0.051 (10)0.087 (13)0.004 (11)0.035 (12)0.005 (9)
N3180.133 (12)0.073 (10)0.076 (10)0.012 (10)0.037 (10)0.017 (8)
N3110.18 (2)0.057 (5)0.035 (4)0.013 (9)0.034 (8)0.010 (4)
N3280.163 (18)0.042 (8)0.058 (9)0.013 (9)0.035 (10)0.027 (7)
N3250.117 (15)0.061 (11)0.098 (14)0.030 (10)0.024 (11)0.011 (10)
N3130.140 (18)0.064 (11)0.080 (12)0.002 (11)0.020 (12)0.015 (9)
N3060.143 (19)0.049 (10)0.073 (11)0.016 (11)0.021 (12)0.015 (8)
N3360.19 (2)0.036 (8)0.057 (9)0.009 (10)0.051 (11)0.002 (7)
C3970.17 (2)0.074 (13)0.018 (7)0.027 (13)0.023 (9)0.010 (7)
N3230.208 (19)0.048 (7)0.065 (8)0.013 (10)0.055 (10)0.003 (7)
C3430.14 (2)0.049 (11)0.061 (12)0.011 (13)0.022 (13)0.010 (9)
C3930.143 (16)0.037 (7)0.044 (7)0.009 (8)0.022 (9)0.003 (6)
N3200.151 (17)0.038 (8)0.067 (10)0.005 (9)0.029 (10)0.020 (7)
C3070.117 (19)0.067 (13)0.049 (10)0.020 (12)0.002 (11)0.010 (9)
C3570.141 (19)0.047 (10)0.043 (9)0.014 (11)0.027 (10)0.009 (7)
N3190.160 (19)0.050 (10)0.064 (10)0.016 (10)0.027 (11)0.004 (8)
C3800.15 (2)0.029 (9)0.070 (13)0.001 (11)0.003 (13)0.004 (8)
C3850.14 (2)0.055 (12)0.070 (13)0.009 (13)0.013 (13)0.013 (10)
C3630.139 (16)0.052 (8)0.051 (8)0.011 (9)0.024 (9)0.004 (7)
C3880.129 (19)0.038 (9)0.061 (11)0.015 (10)0.025 (11)0.002 (8)
C3080.14 (2)0.045 (10)0.046 (10)0.004 (11)0.025 (11)0.014 (8)
C3160.15 (2)0.048 (11)0.054 (11)0.005 (13)0.013 (13)0.001 (8)
C3520.146 (13)0.063 (11)0.068 (11)0.006 (11)0.035 (11)0.014 (9)
C3810.118 (18)0.063 (12)0.048 (10)0.012 (11)0.023 (10)0.027 (9)
N3070.186 (18)0.067 (8)0.065 (9)0.033 (10)0.044 (10)0.026 (7)
N3160.17 (2)0.099 (15)0.052 (10)0.003 (14)0.052 (12)0.003 (10)
C3090.172 (15)0.054 (10)0.061 (11)0.016 (10)0.037 (11)0.008 (8)
C3100.172 (16)0.073 (12)0.122 (17)0.014 (11)0.025 (14)0.035 (12)
C3110.186 (15)0.072 (12)0.113 (17)0.018 (12)0.027 (13)0.041 (12)
N3050.182 (14)0.054 (9)0.052 (8)0.022 (9)0.041 (9)0.015 (7)
C3120.176 (16)0.050 (9)0.072 (12)0.007 (10)0.027 (11)0.020 (8)
C3130.176 (15)0.057 (10)0.057 (11)0.003 (11)0.026 (11)0.017 (8)
C3780.15 (2)0.049 (10)0.038 (9)0.005 (11)0.027 (11)0.014 (8)
N3100.19 (2)0.060 (11)0.069 (12)0.023 (13)0.039 (13)0.019 (9)
C4060.17 (2)0.044 (11)0.064 (12)0.021 (12)0.045 (13)0.023 (9)
C3950.163 (18)0.056 (9)0.056 (8)0.006 (10)0.030 (10)0.005 (6)
C3610.143 (19)0.021 (8)0.073 (12)0.000 (9)0.028 (12)0.019 (8)
C4020.150 (17)0.042 (7)0.076 (9)0.000 (10)0.022 (11)0.012 (7)
C4040.115 (17)0.071 (13)0.058 (11)0.002 (12)0.036 (11)0.003 (9)
C3840.15 (2)0.055 (12)0.055 (11)0.013 (12)0.029 (12)0.012 (9)
C4050.20 (3)0.077 (15)0.035 (9)0.017 (15)0.047 (13)0.004 (9)
C3170.14 (2)0.069 (13)0.042 (10)0.005 (14)0.006 (11)0.009 (9)
C3620.14 (2)0.058 (12)0.050 (10)0.003 (12)0.014 (11)0.004 (9)
C3260.15 (2)0.055 (12)0.087 (16)0.011 (13)0.029 (15)0.008 (11)
C3820.090 (16)0.087 (17)0.12 (2)0.021 (13)0.033 (14)0.035 (15)
C3440.15 (2)0.094 (17)0.032 (9)0.012 (16)0.032 (11)0.004 (9)
C3340.137 (19)0.048 (9)0.067 (9)0.001 (10)0.032 (11)0.010 (7)
C3270.18 (2)0.057 (5)0.035 (4)0.013 (9)0.034 (8)0.010 (4)
C3990.146 (17)0.047 (8)0.053 (8)0.008 (10)0.018 (9)0.003 (6)
C3420.14 (2)0.077 (15)0.055 (11)0.014 (14)0.038 (12)0.012 (10)
C3250.125 (19)0.049 (11)0.081 (15)0.019 (11)0.019 (13)0.009 (10)
C3290.18 (2)0.057 (5)0.035 (4)0.013 (9)0.034 (8)0.010 (4)
C3530.145 (14)0.075 (12)0.065 (11)0.003 (11)0.032 (10)0.019 (9)
C3060.13 (2)0.071 (15)0.074 (14)0.019 (15)0.012 (14)0.009 (12)
C3550.16 (3)0.066 (14)0.064 (13)0.002 (15)0.013 (14)0.006 (11)
C3750.13 (2)0.051 (11)0.069 (13)0.005 (12)0.014 (12)0.013 (9)
C3390.18 (3)0.089 (18)0.066 (14)0.002 (18)0.037 (16)0.041 (13)
C3980.128 (18)0.049 (10)0.050 (10)0.010 (10)0.026 (10)0.006 (8)
C3280.18 (2)0.057 (5)0.035 (4)0.013 (9)0.034 (8)0.010 (4)
C3890.17 (3)0.049 (11)0.052 (11)0.003 (13)0.029 (13)0.013 (9)
C3210.184 (19)0.049 (8)0.053 (9)0.026 (10)0.045 (11)0.015 (7)
C3240.18 (2)0.037 (9)0.053 (10)0.029 (11)0.046 (12)0.010 (8)
C3640.162 (19)0.067 (9)0.071 (10)0.014 (11)0.044 (12)0.008 (8)
C4010.149 (18)0.052 (8)0.077 (9)0.012 (10)0.004 (11)0.003 (7)
C3200.20 (2)0.055 (9)0.061 (9)0.010 (11)0.037 (11)0.013 (7)
C3540.146 (15)0.083 (13)0.084 (12)0.007 (11)0.036 (10)0.031 (10)
C3680.110 (18)0.050 (12)0.12 (2)0.004 (11)0.025 (15)0.004 (12)
C3180.18 (2)0.045 (10)0.047 (10)0.003 (12)0.015 (12)0.014 (8)
C3600.127 (19)0.063 (13)0.068 (13)0.008 (12)0.036 (12)0.005 (10)
C3960.15 (2)0.067 (12)0.033 (8)0.011 (12)0.037 (10)0.002 (8)
C4030.173 (19)0.041 (7)0.061 (8)0.001 (10)0.027 (11)0.011 (7)
C3560.17 (3)0.085 (17)0.070 (15)0.020 (17)0.032 (16)0.008 (13)
C3900.18 (3)0.078 (17)0.094 (18)0.030 (18)0.052 (18)0.030 (14)
C3700.14 (2)0.059 (13)0.093 (17)0.006 (13)0.003 (15)0.010 (12)
C3580.19 (3)0.058 (12)0.039 (10)0.003 (14)0.026 (12)0.004 (8)
C4070.29 (4)0.043 (11)0.043 (10)0.026 (15)0.073 (16)0.006 (8)
C3230.22 (2)0.068 (8)0.046 (8)0.037 (11)0.043 (11)0.043 (7)
C3590.20 (3)0.053 (12)0.060 (12)0.011 (15)0.034 (15)0.016 (10)
C4000.172 (19)0.052 (8)0.061 (8)0.013 (10)0.029 (11)0.002 (7)
C3360.23 (3)0.044 (9)0.098 (12)0.004 (13)0.041 (17)0.001 (8)
C3720.28 (5)0.047 (13)0.094 (19)0.015 (19)0.06 (2)0.008 (12)
C3940.162 (18)0.047 (8)0.055 (8)0.001 (9)0.026 (10)0.001 (7)
C3350.18 (2)0.052 (9)0.074 (10)0.001 (12)0.046 (13)0.001 (8)
C3140.17 (3)0.049 (13)0.12 (2)0.012 (15)0.05 (2)0.047 (14)
C3370.09 (2)0.16 (3)0.15 (3)0.00 (2)0.007 (19)0.09 (3)
C3190.20 (2)0.065 (10)0.068 (10)0.001 (13)0.047 (12)0.006 (7)
C3830.16 (3)0.083 (17)0.078 (15)0.021 (17)0.042 (16)0.052 (13)
C3660.24 (2)0.059 (9)0.066 (10)0.011 (12)0.060 (14)0.011 (8)
C3740.108 (10)0.079 (18)0.091 (16)0.006 (11)0.006 (10)0.019 (14)
C3150.12 (2)0.074 (15)0.11 (2)0.004 (13)0.033 (15)0.034 (14)
C4080.26 (4)0.066 (15)0.062 (13)0.028 (19)0.076 (19)0.019 (11)
C3220.20 (2)0.059 (10)0.075 (10)0.019 (12)0.056 (12)0.023 (7)
C3310.18 (2)0.057 (5)0.035 (4)0.013 (9)0.034 (8)0.010 (4)
C3920.21 (2)0.051 (9)0.046 (8)0.003 (11)0.040 (10)0.001 (6)
C3400.13 (3)0.11 (2)0.16 (3)0.022 (19)0.00 (2)0.09 (2)
C3330.27 (4)0.044 (9)0.089 (12)0.002 (14)0.074 (18)0.020 (8)
C3670.20 (2)0.057 (10)0.064 (10)0.007 (12)0.048 (12)0.002 (7)
C3760.108 (10)0.079 (18)0.091 (16)0.006 (11)0.006 (10)0.019 (14)
C3320.13 (2)0.050 (8)0.109 (11)0.011 (11)0.037 (13)0.019 (9)
C3910.23 (2)0.044 (8)0.050 (8)0.005 (11)0.044 (11)0.004 (7)
C3690.18 (3)0.050 (12)0.088 (16)0.009 (14)0.041 (17)0.009 (11)
C3730.108 (10)0.079 (18)0.091 (16)0.006 (11)0.006 (10)0.019 (14)
C3710.20 (3)0.049 (12)0.11 (2)0.022 (15)0.07 (2)0.007 (12)
C3380.20 (4)0.18 (4)0.12 (3)0.04 (3)0.06 (3)0.11 (3)
C3770.108 (10)0.079 (18)0.091 (16)0.006 (11)0.006 (10)0.019 (14)
C3410.14 (3)0.18 (4)0.16 (3)0.06 (3)0.02 (2)0.11 (3)
C3300.18 (2)0.057 (5)0.035 (4)0.013 (9)0.034 (8)0.010 (4)
C3870.14 (3)0.12 (3)0.18 (3)0.01 (2)0.04 (2)0.11 (3)
C3860.16 (3)0.11 (2)0.13 (3)0.01 (2)0.02 (2)0.08 (2)
I3160.254 (6)0.104 (3)0.115 (3)0.052 (3)0.090 (3)0.052 (3)
Zn380.185 (4)0.0534 (17)0.053 (2)0.012 (2)0.054 (2)0.0096 (12)
I3150.225 (5)0.0515 (16)0.0921 (14)0.0122 (18)0.069 (3)0.0238 (13)
C3450.153 (17)0.093 (16)0.074 (13)0.010 (12)0.047 (12)0.006 (10)
I4090.204 (4)0.0653 (11)0.1035 (15)0.0039 (17)0.047 (2)0.0093 (10)
Zn450.146 (4)0.074 (2)0.0623 (17)0.016 (2)0.0299 (19)0.0044 (15)
I4100.36 (4)0.108 (17)0.19 (2)0.092 (19)0.09 (2)0.003 (15)
I4060.347 (14)0.129 (5)0.069 (3)0.087 (7)0.090 (6)0.050 (3)
Zn430.196 (6)0.038 (3)0.043 (4)0.023 (3)0.063 (3)0.007 (2)
I4050.369 (17)0.080 (6)0.217 (11)0.020 (8)0.145 (11)0.038 (6)
I4020.231 (11)0.092 (6)0.158 (9)0.008 (6)0.050 (8)0.046 (6)
Zn410.220 (19)0.037 (6)0.113 (12)0.021 (8)0.022 (12)0.012 (7)
I4010.233 (11)0.089 (5)0.123 (8)0.013 (6)0.020 (7)0.025 (5)
I3140.158 (2)0.0743 (14)0.124 (2)0.0063 (13)0.0572 (17)0.0194 (13)
Zn370.111 (3)0.0512 (19)0.095 (3)0.0035 (17)0.028 (2)0.0031 (17)
I3130.1072 (16)0.0586 (11)0.142 (2)0.0004 (9)0.0173 (13)0.0191 (11)
N3010.15 (2)0.042 (10)0.116 (17)0.022 (11)0.014 (14)0.013 (10)
C3050.19 (4)0.07 (2)0.25 (5)0.01 (2)0.07 (4)0.03 (3)
C3040.12 (3)0.17 (4)0.15 (3)0.01 (3)0.00 (2)0.01 (3)
C3030.13 (2)0.058 (13)0.095 (17)0.003 (13)0.031 (15)0.013 (12)
C3020.12 (2)0.075 (18)0.23 (4)0.001 (17)0.05 (3)0.05 (2)
C3010.18 (4)0.13 (3)0.15 (3)0.02 (3)0.03 (3)0.04 (3)
C3490.172 (17)0.079 (12)0.043 (10)0.010 (13)0.039 (11)0.001 (8)
C3460.152 (19)0.12 (2)0.14 (2)0.002 (14)0.048 (15)0.061 (18)
I4040.258 (12)0.181 (11)0.123 (7)0.080 (8)0.047 (7)0.002 (6)
Zn420.30 (2)0.067 (7)0.061 (7)0.014 (8)0.054 (9)0.024 (5)
I4030.482 (18)0.057 (3)0.067 (4)0.025 (6)0.053 (7)0.005 (2)
I3080.144 (8)0.108 (7)0.363 (17)0.004 (6)0.087 (9)0.022 (8)
Zn340.139 (3)0.0491 (18)0.122 (3)0.002 (2)0.028 (3)0.0135 (19)
I3070.105 (5)0.075 (5)0.392 (17)0.003 (4)0.002 (8)0.064 (7)
N3170.170 (18)0.070 (12)0.099 (14)0.009 (11)0.060 (13)0.000 (9)
C3470.177 (19)0.12 (2)0.14 (2)0.017 (17)0.054 (16)0.040 (17)
Zn460.26 (3)0.054 (9)0.061 (11)0.031 (14)0.093 (14)0.006 (9)
I4120.37 (3)0.133 (12)0.087 (8)0.164 (17)0.090 (12)0.050 (8)
I4110.29 (2)0.077 (8)0.29 (3)0.077 (11)0.21 (2)0.107 (13)
I4080.150 (5)0.0403 (14)0.0751 (18)0.0056 (17)0.036 (2)0.0059 (12)
Zn440.139 (3)0.0491 (18)0.122 (3)0.002 (2)0.028 (3)0.0135 (19)
I4070.108 (3)0.045 (2)0.0737 (17)0.0048 (18)0.0204 (18)0.0113 (13)
C3650.170 (19)0.064 (10)0.064 (10)0.008 (11)0.049 (11)0.009 (7)
C3480.20 (2)0.072 (14)0.099 (16)0.003 (13)0.057 (14)0.014 (11)
I4170.204 (6)0.070 (4)0.084 (4)0.011 (3)0.039 (3)0.019 (3)
Zn490.109 (5)0.052 (6)0.063 (7)0.025 (4)0.010 (4)0.005 (4)
I4180.091 (3)0.156 (7)0.114 (5)0.038 (3)0.013 (3)0.026 (4)
O3A0.080 (15)0.065 (12)0.077 (13)0.012 (11)0.019 (11)0.012 (10)
C1A0.15 (2)0.038 (12)0.074 (17)0.002 (12)0.050 (14)0.005 (11)
O1A0.113 (16)0.051 (13)0.082 (16)0.019 (12)0.049 (12)0.033 (12)
O2A0.13 (2)0.042 (11)0.076 (12)0.031 (12)0.024 (12)0.013 (9)
C5A0.107 (15)0.038 (9)0.076 (15)0.007 (10)0.046 (10)0.013 (9)
C12A0.077 (17)0.058 (11)0.073 (12)0.004 (12)0.007 (11)0.015 (9)
C4A0.097 (14)0.035 (8)0.068 (13)0.000 (8)0.038 (10)0.003 (8)
C6A0.13 (2)0.039 (10)0.078 (17)0.007 (11)0.051 (13)0.007 (11)
C8A0.106 (19)0.046 (10)0.080 (13)0.012 (12)0.014 (13)0.007 (9)
C11A0.10 (2)0.060 (11)0.083 (17)0.001 (13)0.006 (15)0.022 (11)
C9A0.09 (2)0.048 (10)0.090 (17)0.008 (13)0.006 (15)0.007 (11)
C14A0.15 (4)0.06 (2)0.13 (3)0.01 (2)0.06 (3)0.04 (2)
C2A0.125 (19)0.033 (10)0.077 (17)0.014 (11)0.047 (13)0.005 (10)
C15A0.11 (3)0.14 (4)0.11 (2)0.01 (3)0.06 (2)0.03 (2)
C7A0.097 (17)0.038 (8)0.070 (12)0.002 (10)0.017 (11)0.002 (8)
C13A0.118 (18)0.045 (15)0.10 (2)0.020 (12)0.025 (13)0.006 (14)
C4730.108 (10)0.079 (18)0.091 (16)0.006 (11)0.006 (10)0.019 (14)
C4740.108 (10)0.079 (18)0.091 (16)0.006 (11)0.006 (10)0.019 (14)
C4760.108 (10)0.079 (18)0.091 (16)0.006 (11)0.006 (10)0.019 (14)
C4770.108 (10)0.079 (18)0.091 (16)0.006 (11)0.006 (10)0.019 (14)
C3500.134 (13)0.15 (2)0.121 (16)0.029 (13)0.036 (12)0.078 (15)
C3510.140 (14)0.131 (18)0.116 (16)0.030 (13)0.043 (12)0.077 (14)
C4300.18 (2)0.057 (5)0.035 (4)0.013 (9)0.034 (8)0.010 (4)
C4290.18 (2)0.057 (5)0.035 (4)0.013 (9)0.034 (8)0.010 (4)
C4310.18 (2)0.057 (5)0.035 (4)0.013 (9)0.034 (8)0.010 (4)
C4280.18 (2)0.057 (5)0.035 (4)0.013 (9)0.034 (8)0.010 (4)
C4270.18 (2)0.057 (5)0.035 (4)0.013 (9)0.034 (8)0.010 (4)
N4110.18 (2)0.057 (5)0.035 (4)0.013 (9)0.034 (8)0.010 (4)
C3A0.103 (16)0.035 (10)0.061 (14)0.007 (10)0.043 (10)0.003 (10)
C10A0.10 (2)0.058 (13)0.095 (17)0.010 (15)0.015 (15)0.013 (11)
Geometric parameters (Å, º) top
I303—Zn322.532 (9)C329—H3290.9500
I416—Zn482.480 (17)C329—C3281.39 (3)
I415—Zn482.531 (17)C353—H3530.9500
I306—Zn332.475 (10)C353—C3541.38 (4)
I304—Zn322.532 (8)C306—C3031.54 (3)
I309—Zn352.532 (5)C355—H3550.9500
I413—Zn472.511 (15)C355—C3561.35 (3)
I317—Zn392.538 (11)C375—C3741.32 (3)
I305—Zn332.552 (10)C375—C3761.46 (4)
I310—Zn352.538 (6)C375—C4741.32 (4)
I414—Zn472.555 (17)C375—C4761.46 (4)
I312—Zn362.507 (7)C339—C3401.54 (4)
I318—Zn392.530 (13)C339—C3381.37 (4)
I302—Zn312.530 (6)C328—H3280.9500
I301—Zn312.528 (5)C389—H3890.9500
I311—Zn362.522 (7)C389—C3901.41 (4)
Zn48—N3292.08 (3)C321—C3241.45 (3)
Zn48—N336i2.10 (5)C321—C3201.47 (3)
Zn32—N3062.07 (2)C321—C3221.39 (3)
Zn32—N3072.10 (2)C364—H3640.9500
Zn39—N3302.08 (2)C364—C3651.40 (3)
Zn39—N3312.078 (18)C401—H4010.9500
Zn33—N305ii2.25 (12)C401—C4001.35 (3)
Zn33—N4112.03 (4)C320—H3200.9500
Zn35—N3182.07 (2)C320—C3191.26 (3)
Zn35—N3192.053 (18)C354—H3540.9500
Zn36—N3232.164 (18)C368—H3680.9500
Zn36—N317iii2.08 (2)C368—C3691.41 (3)
Zn47—N3242.10 (2)C318—H3180.9500
Zn47—N3252.09 (2)C403—H4030.9500
Zn31—N335iv2.111 (19)C356—H3560.9500
Zn31—N3012.012 (16)C390—H3900.9500
N327—C3791.29 (3)C370—C3691.44 (3)
N327—C3781.33 (3)C370—C3711.45 (4)
N303—C3071.33 (3)C358—H3580.9500
N303—C3061.30 (3)C358—C3591.37 (3)
N334—C3971.29 (2)C407—H4070.9500
N334—C3981.40 (2)C407—C4081.35 (3)
N322—C3611.34 (2)C323—H3230.9500
N322—C3621.33 (3)C323—C3221.38 (3)
N332—C3981.26 (2)C359—H3590.9500
N332—C3961.40 (2)C400—H4000.9500
N333—C3971.38 (2)C336—H3360.9500
N333—C3961.32 (3)C336—C3351.45 (3)
N308—C3261.35 (3)C372—H3720.9500
N308—C3241.31 (3)C372—C3711.39 (3)
N312—C3361.33 (3)C394—H3940.9500
N312—C3321.36 (3)C335—H3350.9500
N312—Zn342.10 (2)C314—H3140.9500
N312—Zn442.12 (2)C314—C3151.40 (4)
N312—Zn541.94 (6)C337—H3370.9500
N304—C3071.37 (3)C337—C3381.38 (5)
N304—C3081.35 (3)C319—H3190.9500
N329—C3841.32 (3)C383—H3830.9500
N329—C3831.33 (3)C366—H3660.9500
N329—Zn382.08 (2)C366—C3671.44 (3)
N326—C3801.31 (3)C374—H3740.9500
N326—C3781.33 (3)C374—C3731.48 (4)
C379—N3281.41 (3)C315—H3150.9500
C379—C3811.47 (3)C408—H4080.9500
N302—C3081.35 (3)C322—H3220.9500
N302—C3061.30 (3)C331—H3310.9500
N309—C3251.31 (3)C331—C3301.35 (3)
N309—C3241.33 (2)C392—H3920.9500
N314—C3441.32 (3)C392—C3911.40 (3)
N314—C3421.31 (3)C340—H3400.9500
N330—C3901.31 (3)C340—C3411.32 (4)
N330—C3861.30 (4)C333—H3330.9500
N330—Zn492.10 (2)C333—C3321.43 (3)
N330—Zn591.98 (11)C367—H3670.9500
N324—C3681.36 (3)C376—H3760.9500
N324—C3721.36 (3)C376—C3771.38 (4)
N324—Zn372.117 (18)C332—H3320.9500
N321—C3611.30 (2)C391—H3910.9500
N321—C3601.33 (3)C369—H3690.9500
N331—C3951.29 (3)C373—H3730.9500
N331—C3911.33 (3)C371—H3710.9500
N331—Zn492.082 (17)C338—H3380.9500
N331—Zn592.14 (11)C377—H3770.9500
N335—C4021.25 (3)C341—H3410.9500
N335—C4011.32 (3)C330—H3300.9500
N335—Zn41v2.13 (2)C387—H3870.9500
N315—C3431.25 (3)C387—C3861.41 (4)
N315—C3421.34 (3)C386—H3860.9500
N318—C3541.34 (3)I316—Zn382.480 (7)
N318—Zn452.07 (3)Zn38—I3152.537 (6)
N318—C3501.26 (4)C345—C3491.40 (4)
N311—C3291.27 (3)C345—C3461.42 (4)
N311—C3301.30 (3)I409—Zn452.529 (17)
N311—Zn432.19 (2)Zn45—I4102.529 (17)
N328—C3801.36 (3)I406—Zn432.468 (12)
N325—C3731.30 (3)Zn43—I4052.544 (12)
N325—C3771.34 (3)I402—Zn412.518 (16)
N325—Zn372.10 (2)Zn41—I4012.515 (14)
N325—C4731.30 (4)Zn41—N3012.41 (3)
N325—C4771.34 (4)I314—Zn372.534 (5)
N313—C3371.32 (4)Zn37—I3132.546 (5)
N313—C3411.32 (4)N301—C3051.3900
N313—Zn342.05 (3)N301—C3011.3900
N313—Zn442.07 (3)C305—H3050.9500
N313—Zn542.13 (15)C305—C3041.3900
N306—C3181.28 (3)C304—H3040.9500
N306—C3141.30 (3)C304—C3031.3900
N306—Zn422.08 (2)C303—C3021.3900
N336—C4041.36 (3)C302—H3020.9500
N336—C4081.30 (3)C302—C3011.3900
N336—Zn38vi2.104 (19)C301—H3010.9500
C397—C3991.50 (3)C349—H3490.9500
N323—C3661.23 (3)C349—C3481.39 (3)
N323—Zn462.14 (2)C346—H3460.9500
N323—C3651.32 (3)C346—C3471.47 (4)
C343—N3161.41 (3)I404—Zn422.524 (13)
C343—C3451.50 (4)Zn42—I4032.521 (12)
C393—C3961.48 (2)I308—Zn342.506 (13)
C393—C3941.38 (3)Zn34—I3072.552 (12)
C393—C3921.32 (3)N317—C3471.37 (4)
N320—C3621.38 (3)N317—Zn46viii2.22 (3)
N320—C3601.36 (3)N317—C3481.34 (4)
C307—C3091.45 (3)C347—H3470.9500
C357—C3601.48 (3)Zn46—I4122.524 (18)
C357—C3561.43 (3)Zn46—I4112.515 (18)
C357—C3581.33 (3)I408—Zn442.522 (10)
N319—C3551.33 (3)Zn44—I4072.569 (10)
N319—C3591.36 (3)I508—Zn542.516 (18)
N319—Zn452.06 (2)I507—Zn542.558 (19)
C380—C3881.48 (3)C365—H3650.9500
C385—H3850.9500C348—H3480.9500
C385—C3811.40 (3)I417—Zn492.541 (8)
C385—C3841.34 (3)Zn49—I4182.535 (7)
C363—C3611.42 (3)I517—Zn592.540 (18)
C363—C3641.40 (3)Zn59—I5182.530 (19)
C363—C3671.44 (3)O3A—C12A1.36 (3)
C388—C3891.36 (3)O3A—C15A1.433 (19)
C388—C3871.34 (3)C1A—H1A0.9500
C308—C3161.49 (3)C1A—C6A1.393 (18)
C316—C3171.32 (3)C1A—C2A1.385 (18)
C316—C3151.39 (3)O1A—H1AA0.8400
C352—C3441.45 (4)O1A—C13A1.425 (19)
C352—C3531.35 (4)O2A—C8A1.37 (3)
C352—C3511.43 (3)O2A—C14A1.441 (18)
C381—C3821.43 (3)C5A—C4A1.402 (18)
N307—C3231.33 (3)C5A—C6A1.380 (18)
N307—C3191.37 (3)C5A—C13A1.49 (3)
N307—Zn422.05 (2)C12A—C11A1.39 (2)
N316—C3441.32 (3)C12A—C7A1.398 (19)
C309—C3101.3900C4A—C7A1.50 (3)
C309—C3131.3900C4A—C3A1.385 (18)
C310—H3100.9500C6A—H6A0.9500
C310—C3111.3900C8A—C9A1.38 (2)
C311—H3110.9500C8A—C7A1.397 (19)
C311—N3051.3900C11A—H11A0.9500
N305—C3121.3900C11A—C10A1.39 (2)
N305—Zn43vii1.853 (16)C9A—H9A0.9500
C312—H3120.9500C9A—C10A1.39 (2)
C312—C3131.3900C14A—H14A0.9800
C313—H3130.9500C14A—H14B0.9800
C378—C3751.51 (3)C14A—H14C0.9800
N310—C3261.31 (3)C2A—H2A0.9500
N310—C3251.35 (3)C2A—C3A1.388 (18)
C406—C4051.32 (3)C15A—H15A0.9800
C406—C3981.43 (3)C15A—H15B0.9800
C406—C4071.38 (3)C15A—H15C0.9800
C395—H3950.9500C13A—H13A0.9900
C395—C3941.37 (3)C13A—H13B0.9900
C402—H4020.9500C473—H4730.9500
C402—C4031.43 (3)C473—C4741.48 (4)
C402—Zn41v2.59 (2)C474—H4740.9500
C404—H4040.9500C476—H4760.9500
C404—C4051.38 (3)C476—C4771.38 (4)
C384—H3840.9500C477—H4770.9500
C405—H4050.9500C350—H3500.9500
C317—H3170.9500C350—C3511.41 (4)
C317—C3181.42 (3)C351—H3510.9500
C362—C3701.44 (3)C430—H4300.9500
C326—C3341.48 (3)C430—C4311.35 (3)
C382—H3820.9500C430—N4111.30 (3)
C382—C3831.40 (3)C429—H4290.9500
C334—C3351.35 (3)C429—C4281.40 (3)
C334—C3331.41 (3)C429—N4111.28 (3)
C327—C3251.48 (3)C431—H4310.9500
C327—C3281.39 (3)C431—C4271.41 (4)
C327—C3311.40 (3)C428—H4280.9500
C399—C4031.41 (3)C428—C4271.40 (4)
C399—C4001.35 (3)C3A—H3A0.9500
C342—C3391.49 (4)C10A—H10A0.9500
C325—C4271.48 (3)
I416—Zn48—I415118.1 (13)C399—C403—C402118 (2)
N329—Zn48—I416109.7 (12)C399—C403—H403121.2
N329—Zn48—I415112.0 (12)C357—C356—H356120.0
N329—Zn48—N336i99.3 (14)C355—C356—C357120 (2)
N336i—Zn48—I416111.8 (14)C355—C356—H356120.0
N336i—Zn48—I415104.2 (12)N330—C390—C389117 (3)
I304—Zn32—I303124.7 (3)N330—C390—H390121.5
N306—Zn32—I303108.6 (8)C389—C390—H390121.5
N306—Zn32—I304104.8 (8)C362—C370—C369127 (2)
N306—Zn32—N307100.3 (8)C362—C370—C371118 (2)
N307—Zn32—I303109.6 (7)C369—C370—C371115 (2)
N307—Zn32—I304106.1 (8)C357—C358—H358119.8
I318—Zn39—I317124.0 (6)C357—C358—C359120 (2)
N330—Zn39—I317106.2 (8)C359—C358—H358119.8
N330—Zn39—I318109.7 (8)C406—C407—H407118.7
N330—Zn39—N331101.8 (8)C408—C407—C406123 (2)
N331—Zn39—I317104.9 (7)C408—C407—H407118.7
N331—Zn39—I318108.0 (8)N307—C323—H323118.6
I306—Zn33—I305128.3 (6)N307—C323—C322122.8 (18)
N305ii—Zn33—I306109 (5)C322—C323—H323118.6
N305ii—Zn33—I305101 (5)N319—C359—C358123 (2)
N411—Zn33—I30698 (4)N319—C359—H359118.5
N411—Zn33—I305118 (3)C358—C359—H359118.5
N411—Zn33—N305ii98 (5)C399—C400—C401121 (2)
I309—Zn35—I310124.8 (2)C399—C400—H400119.7
N318—Zn35—I309105.7 (7)C401—C400—H400119.7
N318—Zn35—I310107.9 (6)N312—C336—H336121.1
N319—Zn35—I309108.1 (6)N312—C336—C335118 (3)
N319—Zn35—I310106.7 (7)C335—C336—H336121.1
N319—Zn35—N318101.2 (8)N324—C372—H372120.4
I312—Zn36—I311127.7 (2)N324—C372—C371119 (3)
N323—Zn36—I312105.0 (7)C371—C372—H372120.4
N323—Zn36—I311108.0 (6)C393—C394—H394121.7
N317iii—Zn36—I312110.7 (8)C395—C394—C393117 (2)
N317iii—Zn36—I311104.6 (8)C395—C394—H394121.7
N317iii—Zn36—N32396.5 (8)C334—C335—C336122 (2)
I413—Zn47—I414123.2 (8)C334—C335—H335119.2
N324—Zn47—I413121.0 (10)C336—C335—H335119.2
N324—Zn47—I41494.2 (8)N306—C314—H314116.6
N325—Zn47—I413116.8 (10)N306—C314—C315127 (2)
N325—Zn47—I41494.9 (8)C315—C314—H314116.6
N325—Zn47—N324101.2 (10)N313—C337—H337118.5
I301—Zn31—I302119.77 (19)N313—C337—C338123 (3)
N335iv—Zn31—I302105.4 (7)C338—C337—H337118.5
N335iv—Zn31—I301110.5 (6)N307—C319—H319118.2
N301—Zn31—I302106.8 (6)C320—C319—N307124 (2)
N301—Zn31—I301107.9 (7)C320—C319—H319118.2
N301—Zn31—N335iv105.6 (8)N329—C383—C382124 (2)
C379—N327—C378117.5 (18)N329—C383—H383118.1
C306—N303—C307117 (2)C382—C383—H383118.1
C397—N334—C398113.7 (15)N323—C366—H366119.5
C362—N322—C361114.1 (17)N323—C366—C367121 (2)
C398—N332—C396117.8 (17)C367—C366—H366119.5
C396—N333—C397114.3 (15)C375—C374—H374122.9
C324—N308—C326113.6 (16)C375—C374—C373114 (3)
C336—N312—C332122 (2)C373—C374—H374122.9
C336—N312—Zn34118.8 (19)C316—C315—C314114 (3)
C336—N312—Zn44115.6 (18)C316—C315—H315123.1
C336—N312—Zn54110 (2)C314—C315—H315123.1
C332—N312—Zn34118.7 (15)N336—C408—C407122 (2)
C332—N312—Zn44121.9 (15)N336—C408—H408119.1
C332—N312—Zn54127.7 (18)C407—C408—H408119.1
C308—N304—C307114 (2)C321—C322—H322119.4
C384—N329—Zn48120 (2)C323—C322—C321121 (2)
C384—N329—C383119 (2)C323—C322—H322119.4
C384—N329—Zn38126 (2)C327—C331—H331120.7
C383—N329—Zn48120.4 (16)C330—C331—C327119 (2)
C383—N329—Zn38114.6 (15)C330—C331—H331120.7
C380—N326—C378116.4 (19)C393—C392—H392121.4
N327—C379—N328126.7 (16)C393—C392—C391117 (2)
N327—C379—C381121.8 (17)C391—C392—H392121.4
N328—C379—C381112 (2)C339—C340—H340118.8
C306—N302—C308116 (2)C341—C340—C339122 (3)
C325—N309—C324116 (2)C341—C340—H340118.8
C342—N314—C344115 (2)C334—C333—H333120.2
C390—N330—Zn39118 (2)C334—C333—C332120 (2)
C390—N330—Zn49119 (2)C332—C333—H333120.1
C390—N330—Zn59136 (3)C363—C367—C366117 (2)
C386—N330—Zn39119.4 (17)C363—C367—H367121.6
C386—N330—C390122 (2)C366—C367—H367121.6
C386—N330—Zn49118.8 (17)C375—C376—H376120.5
C386—N330—Zn59102 (2)C377—C376—C375119 (3)
C368—N324—Zn47101.7 (15)C377—C376—H376120.5
C368—N324—Zn37122.3 (15)N312—C332—C333119 (2)
C372—N324—Zn47136.0 (19)N312—C332—H332120.3
C372—N324—C368122 (2)C333—C332—H332120.3
C372—N324—Zn37115.9 (17)N331—C391—C392123 (2)
C361—N321—C360118.3 (19)N331—C391—H391118.3
C395—N331—Zn39126.2 (15)C392—C391—H391118.3
C395—N331—C391116.4 (18)C368—C369—C370119 (3)
C395—N331—Zn49125.1 (15)C368—C369—H369120.3
C395—N331—Zn59114 (3)C370—C369—H369120.3
C391—N331—Zn39117.1 (15)N325—C373—C374122 (3)
Zn31v—N335—Zn41v27.2 (4)N325—C373—H373119.1
C402—N335—Zn31v121.7 (16)C374—C373—H373119.1
C402—N335—C401119 (2)C370—C371—H371118.7
C402—N335—Zn41v96.6 (15)C372—C371—C370123 (2)
C401—N335—Zn31v118.9 (16)C372—C371—H371118.7
C401—N335—Zn41v144.2 (17)C339—C338—C337122 (3)
C343—N315—C342114 (2)C339—C338—H338119.0
C354—N318—Zn35125 (2)C337—C338—H338119.0
C354—N318—Zn45115 (2)N325—C377—C376118 (3)
C350—N318—C354117 (2)N325—C377—H377120.9
C350—N318—Zn45127.2 (18)C376—C377—H377120.9
C329—N311—C330118 (2)N313—C341—C340120 (3)
C329—N311—Zn43127 (2)N313—C341—H341119.8
C330—N311—Zn43114.3 (18)C340—C341—H341119.8
C380—N328—C379108 (2)N311—C330—C331124 (2)
C373—N325—Zn47106 (2)N311—C330—H330118.2
C373—N325—C377123 (3)C331—C330—H330118.2
C377—N325—Zn47130 (2)C388—C387—H387119.8
C473—N325—Zn37121 (2)C388—C387—C386120 (3)
C473—N325—C477122 (3)C386—C387—H387119.8
C477—N325—Zn37114 (2)N330—C386—C387121 (3)
C337—N313—C341121 (3)N330—C386—H386119.7
C337—N313—Zn34119.2 (19)C387—C386—H386119.7
C337—N313—Zn44121.7 (19)N329—Zn38—N336i99.0 (7)
C337—N313—Zn54129 (2)N329—Zn38—I316108.2 (7)
C341—N313—Zn34120 (2)N329—Zn38—I315107.8 (7)
C341—N313—Zn44117 (2)N336i—Zn38—I316104.4 (7)
C341—N313—Zn54110 (2)N336i—Zn38—I315108.1 (7)
C318—N306—Zn32126 (2)I316—Zn38—I315126.1 (4)
C318—N306—C314118 (2)C349—C345—C343125 (3)
C318—N306—Zn42119 (2)C349—C345—C346118 (3)
C314—N306—Zn32116.1 (16)C346—C345—C343117 (3)
C314—N306—Zn42123.5 (16)N318—Zn45—I409110.7 (11)
Zn48vi—N336—Zn38vi5.9 (7)N318—Zn45—I410111.4 (12)
C404—N336—Zn48vi122.2 (14)N319—Zn45—N318101.0 (11)
C404—N336—Zn38vi118.9 (14)N319—Zn45—I409102.0 (9)
C408—N336—Zn48vi117.8 (15)N319—Zn45—I410111.5 (13)
C408—N336—C404118.5 (18)I409—Zn45—I410118.4 (9)
C408—N336—Zn38vi122.0 (14)N311—Zn43—I406105.6 (13)
N334—C397—N333127 (2)N311—Zn43—I405102.2 (12)
N334—C397—C399118.5 (15)N305ii—Zn43—N311100 (5)
N333—C397—C399114.2 (16)N305ii—Zn43—I406108 (6)
C366—N323—Zn36114.2 (16)N305ii—Zn43—I405107 (7)
C366—N323—Zn46125.2 (18)I406—Zn43—I405129.5 (7)
C366—N323—C365125 (2)N335iv—Zn41—C402iv28.6 (7)
C365—N323—Zn36119.5 (15)N335iv—Zn41—I402120.1 (9)
C365—N323—Zn46107.0 (17)N335iv—Zn41—I401100.3 (8)
N315—C343—N316128 (2)N335iv—Zn41—N30192.4 (10)
N315—C343—C345120 (2)I401—Zn41—I402120.8 (7)
N316—C343—C345111 (3)N301—Zn41—C402iv99.8 (9)
C394—C393—C396117.6 (18)N301—Zn41—I402127.5 (9)
C392—C393—C396120.8 (18)N301—Zn41—I40188.0 (8)
C392—C393—C394121.2 (19)N324—Zn37—I314106.7 (6)
C360—N320—C362111.8 (17)N324—Zn37—I313110.6 (6)
N303—C307—N304123 (2)N325—Zn37—N324100.3 (8)
N303—C307—C309118.4 (19)N325—Zn37—I314111.8 (6)
N304—C307—C309118 (2)N325—Zn37—I313103.8 (6)
C356—C357—C360117.7 (19)I314—Zn37—I313121.71 (17)
C358—C357—C360125 (2)C305—N301—Zn31117.5 (12)
C358—C357—C356117.0 (19)C305—N301—Zn4196.2 (11)
C355—N319—Zn35121.7 (16)C305—N301—C301120.0
C355—N319—C359117 (2)C301—N301—Zn31122.5 (12)
C355—N319—Zn45130.2 (17)C301—N301—Zn41142.3 (11)
C359—N319—Zn35121.3 (15)N301—C305—H305120.0
C359—N319—Zn45112.1 (16)C304—C305—N301120.0
N326—C380—N328128 (2)C304—C305—H305120.0
N326—C380—C388116 (2)C305—C304—H304120.0
N328—C380—C388115 (2)C303—C304—C305120.0
C381—C385—H385118.5C303—C304—H304120.0
C384—C385—H385118.5C304—C303—C306120.9 (17)
C384—C385—C381123 (2)C304—C303—C302120.0
C361—C363—C367118.0 (18)C302—C303—C306119.1 (16)
C364—C363—C361124.5 (18)C303—C302—H302120.0
C364—C363—C367117 (2)C301—C302—C303120.0
C389—C388—C380122 (2)C301—C302—H302120.0
C387—C388—C380122 (3)N301—C301—H301120.0
C387—C388—C389116 (2)C302—C301—N301120.0
N304—C308—C316116 (2)C302—C301—H301120.0
N302—C308—N304124 (2)C345—C349—H349118.2
N302—C308—C316120 (2)C348—C349—C345124 (3)
C317—C316—C308123 (2)C348—C349—H349118.2
C317—C316—C315118 (2)C345—C346—H346121.8
C315—C316—C308118 (3)C345—C346—C347116 (3)
C353—C352—C344124 (2)C347—C346—H346121.8
C353—C352—C351116 (2)N306—Zn42—I404109.3 (9)
C351—C352—C344119 (3)N306—Zn42—I403107.8 (8)
C385—C381—C379125.2 (18)N307—Zn42—N306101.4 (9)
C385—C381—C382116 (2)N307—Zn42—I404111.1 (10)
C382—C381—C379119 (2)N307—Zn42—I403100.5 (8)
C323—N307—Zn32121.7 (15)I403—Zn42—I404124.2 (6)
C323—N307—C319117 (2)N312—Zn34—I308107.8 (8)
C323—N307—Zn42116.0 (15)N312—Zn34—I307110.8 (8)
C319—N307—Zn32121.3 (17)N313—Zn34—N312103.3 (10)
C319—N307—Zn42126.2 (17)N313—Zn34—I308105.1 (8)
C344—N316—C343110 (3)N313—Zn34—I307106.8 (8)
C310—C309—C307118.7 (15)I308—Zn34—I307121.4 (7)
C310—C309—C313120.0Zn36viii—N317—Zn46viii28.3 (6)
C313—C309—C307121.1 (15)C347—N317—Zn36viii119 (2)
C309—C310—H310120.0C347—N317—Zn46viii91 (2)
C309—C310—C311120.0C348—N317—Zn36viii119 (2)
C311—C310—H310120.0C348—N317—C347121 (3)
C310—C311—H311120.0C348—N317—Zn46viii147 (2)
N305—C311—C310120.0C346—C347—H347119.2
N305—C311—H311120.0N317—C347—C346122 (3)
C311—N305—Zn33vii120.6 (9)N317—C347—H347119.2
C311—N305—C312120.0N323—Zn46—N317iii93.1 (9)
C311—N305—Zn43vii117.2 (10)N323—Zn46—I41296.6 (9)
C312—N305—Zn33vii118.9 (8)N323—Zn46—I411117.5 (10)
C312—N305—Zn43vii122.7 (10)N317iii—Zn46—I41287.0 (10)
N305—C312—H312120.0N317iii—Zn46—I411126.2 (11)
C313—C312—N305120.0I411—Zn46—I412127.4 (10)
C313—C312—H312120.0N312—Zn44—I408105.1 (7)
C309—C313—H313120.0N312—Zn44—I407110.2 (7)
C312—C313—C309120.0N313—Zn44—N312102.4 (9)
C312—C313—H313120.0N313—Zn44—I408109.6 (8)
N327—C378—C375118.3 (19)N313—Zn44—I407106.9 (7)
N326—C378—N327122 (2)I408—Zn44—I407121.1 (5)
N326—C378—C375119.3 (18)N312—Zn54—N313106 (6)
C326—N310—C325114 (2)N312—Zn54—I508121 (2)
C405—C406—C398124 (2)N312—Zn54—I507113 (2)
C405—C406—C407113.0 (18)N313—Zn54—I50891 (4)
C407—C406—C398123 (2)N313—Zn54—I50776 (3)
N331—C395—H395117.5I508—Zn54—I507126 (3)
N331—C395—C394125 (2)N323—C365—C364119 (2)
C394—C395—H395117.5N323—C365—H365120.3
N322—C361—C363117.0 (17)C364—C365—H365120.3
N321—C361—N322124.3 (19)C349—C348—H348120.3
N321—C361—C363118.5 (16)N317—C348—C349119 (3)
N335—C402—H402118.7N317—C348—H348120.3
N335—C402—C403123 (2)N330—Zn49—I417104.9 (7)
N335—C402—Zn41v54.8 (12)N330—Zn49—I418108.4 (7)
C403—C402—H402118.7N331—Zn49—N330101.0 (7)
C403—C402—Zn41v172 (2)N331—Zn49—I417107.2 (7)
N336—C404—H404121.0N331—Zn49—I418107.6 (8)
N336—C404—C405118 (2)I418—Zn49—I417125.2 (4)
C405—C404—H404121.0N330—Zn59—N331103 (3)
N329—C384—C385121 (3)N330—Zn59—I517109 (4)
N329—C384—H384119.3N330—Zn59—I518109 (4)
C385—C384—H384119.3N331—Zn59—I517119 (5)
C406—C405—C404125 (2)N331—Zn59—I51892 (3)
C406—C405—H405117.5I518—Zn59—I517123 (3)
C404—C405—H405117.5C12A—O3A—C15A119 (3)
C316—C317—H317118.7C6A—C1A—H1A119.9
C316—C317—C318123 (2)C2A—C1A—H1A119.9
C318—C317—H317118.7C2A—C1A—C6A120 (2)
N322—C362—N320126.6 (19)C13A—O1A—H1AA109.5
N322—C362—C370118 (2)C8A—O2A—C14A116 (3)
N320—C362—C370115 (2)C4A—C5A—C13A121 (2)
N308—C326—C334117 (2)C6A—C5A—C4A119.0 (19)
N310—C326—N308126 (2)C6A—C5A—C13A120 (2)
N310—C326—C334116 (2)O3A—C12A—C11A122 (2)
C381—C382—H382121.6O3A—C12A—C7A115 (2)
C383—C382—C381117 (2)C11A—C12A—C7A123 (2)
C383—C382—H382121.6C5A—C4A—C7A121 (2)
N314—C344—C352117 (2)C3A—C4A—C5A119.7 (18)
N314—C344—N316127 (3)C3A—C4A—C7A118 (2)
N316—C344—C352116 (3)C1A—C6A—H6A119.6
C335—C334—C326117.4 (19)C5A—C6A—C1A121 (2)
C335—C334—C333118 (2)C5A—C6A—H6A119.6
C333—C334—C326125 (2)O2A—C8A—C9A124 (2)
C328—C327—C325120.0 (19)O2A—C8A—C7A115 (2)
C328—C327—C331118 (2)C9A—C8A—C7A120.0 (15)
C331—C327—C325122 (2)C12A—C11A—H11A121.1
C403—C399—C397119.6 (17)C10A—C11A—C12A117.8 (19)
C400—C399—C397124.4 (18)C10A—C11A—H11A121.1
C400—C399—C403116 (2)C8A—C9A—H9A119.2
N314—C342—N315125 (3)C8A—C9A—C10A121.6 (17)
N314—C342—C339121 (2)C10A—C9A—H9A119.2
N315—C342—C339114 (2)O2A—C14A—H14A109.5
N309—C325—N310124 (2)O2A—C14A—H14B109.5
N309—C325—C327121 (2)O2A—C14A—H14C109.5
N309—C325—C427122 (3)H14A—C14A—H14B109.5
N310—C325—C327115 (2)H14A—C14A—H14C109.5
N310—C325—C427114 (3)H14B—C14A—H14C109.5
N311—C329—H329117.0C1A—C2A—H2A120.6
N311—C329—C328126 (2)C1A—C2A—C3A119 (2)
C328—C329—H329117.0C3A—C2A—H2A120.6
C352—C353—H353118.6O3A—C15A—H15A109.5
C352—C353—C354123 (2)O3A—C15A—H15B109.5
C354—C353—H353118.6O3A—C15A—H15C109.5
N303—C306—N302126 (3)H15A—C15A—H15B109.5
N303—C306—C303119 (2)H15A—C15A—H15C109.5
N302—C306—C303115 (2)H15B—C15A—H15C109.5
N319—C355—H355118.7C12A—C7A—C4A124 (2)
N319—C355—C356123 (2)C8A—C7A—C12A117.3 (18)
C356—C355—H355118.7C8A—C7A—C4A118 (2)
C374—C375—C378118 (2)O1A—C13A—C5A113 (3)
C374—C375—C376121 (3)O1A—C13A—H13A109.0
C376—C375—C378120 (2)O1A—C13A—H13B109.0
C474—C375—C378118 (2)C5A—C13A—H13A109.0
C474—C375—C476122 (3)C5A—C13A—H13B109.0
C476—C375—C378120 (2)H13A—C13A—H13B107.8
C342—C339—C340122 (2)N325—C473—H473118.8
C338—C339—C342127 (3)N325—C473—C474122 (3)
C338—C339—C340111 (3)C474—C473—H473118.8
N334—C398—C406117.6 (17)C375—C474—C473114 (3)
N332—C398—N334124.5 (17)C375—C474—H474123.0
N332—C398—C406117.8 (19)C473—C474—H474123.0
C327—C328—H328122.6C375—C476—H476120.7
C329—C328—C327115 (2)C477—C476—C375119 (3)
C329—C328—H328122.6C477—C476—H476120.7
C388—C389—H389118.3N325—C477—C476118 (3)
C388—C389—C390123 (2)N325—C477—H477120.8
C390—C389—H389118.3C476—C477—H477120.8
C324—C321—C320122.9 (19)N318—C350—H350116.6
C322—C321—C324125 (2)N318—C350—C351127 (3)
C322—C321—C320112 (2)C351—C350—H350116.6
N308—C324—N309125.5 (18)C352—C351—H351122.6
N308—C324—C321116.3 (17)C350—C351—C352115 (3)
N309—C324—C321118.0 (18)C350—C351—H351122.6
C363—C364—H364120.1C431—C430—H430117.5
C363—C364—C365120 (2)N411—C430—H430117.5
C365—C364—H364120.1N411—C430—C431125 (3)
N335—C401—H401118.3C428—C429—H429118.0
N335—C401—C400123 (2)N411—C429—H429118.0
C400—C401—H401118.3N411—C429—C428124 (4)
C321—C320—H320118.3C430—C431—H431121.7
C319—C320—C321123 (2)C430—C431—C427117 (3)
C319—C320—H320118.3C427—C431—H431121.7
N318—C354—C353121 (3)C429—C428—H428123.2
N318—C354—H354119.6C429—C428—C427114 (3)
C353—C354—H354119.6C427—C428—H428123.2
N324—C368—H368119.5C431—C427—C325122 (3)
N324—C368—C369121 (2)C428—C427—C325120 (3)
C369—C368—H368119.5C428—C427—C431116 (4)
N306—C318—C317119 (3)C430—N411—Zn33121 (4)
N306—C318—H318120.3C429—N411—Zn33121 (4)
C317—C318—H318120.3C429—N411—C430117 (3)
N321—C360—N320124.4 (19)C4A—C3A—C2A121 (2)
N321—C360—C357120 (2)C4A—C3A—H3A119.5
N320—C360—C357115.3 (19)C2A—C3A—H3A119.5
N332—C396—C393119.9 (18)C11A—C10A—H10A120.0
N333—C396—N332122.6 (16)C9A—C10A—C11A120.0 (16)
N333—C396—C393117.5 (16)C9A—C10A—H10A120.0
C402—C403—H403121.2
Zn48—N329—C384—C385171 (2)C355—N319—C359—C3580 (4)
Zn48—N329—C383—C382176 (2)C375—C374—C373—N32511 (6)
Zn48vi—N336—C404—C405165 (2)C375—C376—C377—N3258 (6)
Zn48vi—N336—C408—C407174 (3)C375—C476—C477—N3259 (9)
Zn32—N306—C318—C317174.7 (15)C339—C340—C341—N3139 (7)
Zn32—N306—C314—C315177 (2)C398—N334—C397—N3334 (4)
Zn32—N307—C323—C322172 (2)C398—N334—C397—C399170 (2)
Zn32—N307—C319—C320175 (3)C398—N332—C396—N3330 (4)
Zn39—N330—C390—C389179.5 (18)C398—N332—C396—C393177 (2)
Zn39—N330—C386—C387177 (3)C398—C406—C405—C404172 (3)
Zn39—N331—C395—C394172 (2)C398—C406—C407—C408179 (3)
Zn39—N331—C391—C392173 (2)C328—C327—C325—N3098 (7)
Zn33vii—N305—C312—C313172.0 (10)C328—C327—C325—N310176 (4)
Zn35—N318—C354—C353177 (2)C328—C327—C331—C3306 (8)
Zn35—N319—C355—C356175 (2)C389—C388—C387—C3863 (5)
Zn35—N319—C359—C358176 (2)C321—C320—C319—N3075 (6)
Zn36—N323—C366—C367174 (3)C324—N308—C326—N3100 (4)
Zn36—N323—C365—C364169 (2)C324—N308—C326—C334174 (2)
Zn36viii—N317—C347—C346178 (3)C324—N309—C325—N3101 (4)
Zn36viii—N317—C348—C349173.6 (18)C324—N309—C325—C327175 (4)
Zn47—N324—C368—C369170 (2)C324—N309—C325—C427173 (8)
Zn47—N324—C372—C371176 (2)C324—C321—C320—C319179 (3)
Zn47—N325—C373—C374180 (4)C324—C321—C322—C323177 (3)
Zn47—N325—C377—C376171 (3)C364—C363—C361—N322179 (3)
Zn31v—N335—C402—C403178 (2)C364—C363—C361—N3214 (4)
Zn31v—N335—C401—C400172 (2)C364—C363—C367—C3667 (4)
Zn31—N301—C305—C304179.8 (11)C401—N335—C402—C4035 (5)
Zn31—N301—C301—C302179.8 (12)C401—N335—C402—Zn41v176 (3)
N327—C379—N328—C3804 (3)C320—C321—C324—N308177 (3)
N327—C379—C381—C385168 (2)C320—C321—C324—N3098 (4)
N327—C379—C381—C38212 (3)C320—C321—C322—C3233 (4)
N327—C378—C375—C37425 (4)C354—N318—C350—C35110 (6)
N327—C378—C375—C376148 (3)C368—N324—C372—C3716 (5)
N327—C378—C375—C4741 (5)C318—N306—C314—C3157 (4)
N327—C378—C375—C476179 (4)C360—N321—C361—N3224 (4)
N303—C307—C309—C3108 (2)C360—N321—C361—C363179 (2)
N303—C307—C309—C313176.7 (14)C360—N320—C362—N3223 (4)
N303—C306—C303—C304160.0 (18)C360—N320—C362—C370173 (2)
N303—C306—C303—C30218 (3)C360—C357—C356—C355176 (3)
N334—C397—C399—C40315 (4)C360—C357—C358—C359177 (3)
N334—C397—C399—C400167 (3)C396—N332—C398—N3341 (4)
N322—C362—C370—C369174 (3)C396—N332—C398—C406180 (2)
N322—C362—C370—C3718 (4)C396—N333—C397—N3343 (4)
N333—C397—C399—C403171 (2)C396—N333—C397—C399171 (2)
N333—C397—C399—C4008 (4)C396—C393—C394—C395176 (2)
N308—C326—C334—C335176 (3)C396—C393—C392—C391176 (3)
N308—C326—C334—C3337 (4)C403—C399—C400—C40110 (4)
N312—C336—C335—C33414 (5)C356—C357—C360—N3214 (4)
N304—C307—C309—C310174.7 (14)C356—C357—C360—N320178 (3)
N304—C307—C309—C3131 (2)C356—C357—C358—C3592 (4)
N304—C308—C316—C3176 (3)C390—N330—C386—C3879 (5)
N304—C308—C316—C315174 (2)C358—C357—C360—N321179 (3)
N326—C380—C388—C389159 (2)C358—C357—C360—N3203 (4)
N326—C380—C388—C38727 (4)C358—C357—C356—C3550 (4)
N326—C378—C375—C374159 (4)C407—C406—C405—C4048 (5)
N326—C378—C375—C37628 (4)C407—C406—C398—N3342 (4)
N326—C378—C375—C474175 (5)C407—C406—C398—N332180 (3)
N326—C378—C375—C4762 (5)C323—N307—C319—C3201 (5)
C379—N327—C378—N3264 (3)C359—N319—C355—C3562 (4)
C379—N327—C378—C375179.5 (17)C400—C399—C403—C4024 (4)
C379—N328—C380—N3262 (3)C336—N312—C332—C3333 (5)
C379—N328—C380—C388177.3 (16)C372—N324—C368—C3693 (4)
C379—C381—C382—C383173 (2)C394—C393—C396—N33210 (4)
N302—C308—C316—C317178 (2)C394—C393—C396—N333173 (2)
N302—C308—C316—C31513 (3)C394—C393—C392—C3914 (4)
N302—C306—C303—C30423 (3)C335—C334—C333—C3323 (5)
N302—C306—C303—C302158.6 (18)C314—N306—C318—C31710 (3)
N309—C325—C427—C431173 (8)C337—N313—C341—C3408 (7)
N309—C325—C427—C42810 (14)C319—N307—C323—C3222 (5)
N314—C342—C339—C34014 (4)C383—N329—C384—C3854 (3)
N314—C342—C339—C338165 (3)C366—N323—C365—C3640 (5)
N324—C368—C369—C37012 (4)C374—C375—C376—C3775 (6)
N324—C372—C371—C3706 (6)C315—C316—C317—C31811 (3)
N331—C395—C394—C3931 (4)C408—N336—C404—C4051 (4)
N335—C402—C403—C3994 (5)C322—C321—C324—N3083 (4)
N335—C401—C400—C3999 (5)C322—C321—C324—N309178 (3)
N315—C343—N316—C3448 (3)C322—C321—C320—C3196 (5)
N315—C343—C345—C349165 (2)C331—C327—C325—N309166 (4)
N315—C343—C345—C34616 (4)C331—C327—C325—N3109 (7)
N315—C342—C339—C340166 (3)C331—C327—C328—C32911 (8)
N315—C342—C339—C33814 (5)C392—C393—C396—N332177 (3)
N318—C350—C351—C35213 (6)C392—C393—C396—N3330 (4)
N311—C329—C328—C32710 (9)C392—C393—C394—C3954 (4)
N328—C379—C381—C38511 (3)C340—C339—C338—C3370 (6)
N328—C379—C381—C382169 (2)C333—C334—C335—C3366 (5)
N328—C380—C388—C38921 (3)C367—C363—C361—N3229 (4)
N328—C380—C388—C387153 (3)C367—C363—C361—N321176 (2)
N325—C473—C474—C37510 (9)C367—C363—C364—C3654 (4)
N313—C337—C338—C3391 (7)C376—C375—C374—C37314 (6)
N306—C314—C315—C3165 (5)C332—N312—C336—C33512 (5)
N336—C404—C405—C4069 (5)C391—N331—C395—C3941 (4)
C397—N334—C398—N3323 (4)C369—C370—C371—C3723 (5)
C397—N334—C398—C406178 (2)C373—N325—C377—C37611 (6)
C397—N333—C396—N3321 (3)C371—C370—C369—C36811 (4)
C397—N333—C396—C393177 (2)C338—C339—C340—C3415 (6)
C397—C399—C403—C402178 (2)C377—N325—C373—C3741 (6)
C397—C399—C400—C401172 (3)C341—N313—C337—C3383 (7)
N323—C366—C367—C3638 (5)C330—N311—C329—C3283 (8)
C343—N315—C342—N3144 (3)C387—C388—C389—C3900 (4)
C343—N315—C342—C339176 (2)C386—N330—C390—C3896 (4)
C343—N316—C344—N31411 (3)Zn38—N329—C384—C385171.9 (17)
C343—N316—C344—C352175.4 (19)Zn38—N329—C383—C382178 (2)
C343—C345—C349—C348179 (2)Zn38vi—N336—C404—C405171 (2)
C343—C345—C346—C347175 (3)Zn38vi—N336—C408—C407178 (3)
C393—C392—C391—N3311 (5)C345—C343—N316—C344170 (2)
N320—C362—C370—C3692 (4)C345—C349—C348—N3171 (4)
N320—C362—C370—C371175 (3)C345—C346—C347—N3177 (5)
C307—N303—C306—N3021 (3)Zn45—N318—C354—C353178 (2)
C307—N303—C306—C303177.7 (18)Zn45—N318—C350—C351175 (3)
C307—N304—C308—N3022 (3)Zn45—N319—C355—C356167 (2)
C307—N304—C308—C316174.4 (17)Zn45—N319—C359—C358170 (3)
C307—C309—C310—C311175.3 (15)Zn43—N311—C329—C328176 (5)
C307—C309—C313—C312175.2 (16)Zn43—N311—C330—C331171 (3)
C357—C358—C359—N3191 (5)Zn43vii—N305—C312—C313175.1 (12)
N319—C355—C356—C3571 (5)Zn41v—N335—C402—C403171 (3)
C380—N326—C378—N3276 (3)Zn41v—N335—C401—C400174 (3)
C380—N326—C378—C375178.1 (19)Zn41—N301—C305—C304168.9 (9)
C380—C388—C389—C390174 (2)Zn41—N301—C301—C302161.7 (16)
C380—C388—C387—C386171 (3)Zn37—N324—C368—C369173 (2)
C385—C381—C382—C3837 (4)Zn37—N324—C372—C371178 (3)
C363—C364—C365—N3230 (4)Zn37—N325—C473—C474177 (5)
C388—C389—C390—N3301 (4)Zn37—N325—C477—C476178 (5)
C388—C387—C386—N3308 (6)N301—C305—C304—C3030.0
C308—N304—C307—N3032 (3)C305—N301—C301—C3020.0
C308—N304—C307—C309175.3 (16)C305—C304—C303—C306178.4 (17)
C308—N302—C306—N3032 (3)C305—C304—C303—C3020.0
C308—N302—C306—C303174.4 (17)C304—C303—C302—C3010.0
C308—C316—C317—C318179.8 (19)C303—C302—C301—N3010.0
C308—C316—C315—C314178 (2)C301—N301—C305—C3040.0
C316—C317—C318—N3061 (3)C349—C345—C346—C3474 (5)
C352—C353—C354—N3180 (4)C346—C345—C349—C3480 (4)
C381—C379—N328—C380175.0 (17)Zn42—N306—C318—C317172.3 (16)
C381—C385—C384—N3294 (3)Zn42—N306—C314—C315175 (2)
C381—C382—C383—N3297 (4)Zn42—N307—C323—C322167 (3)
N307—C323—C322—C3210 (5)Zn42—N307—C319—C320169 (3)
N316—C343—C345—C34913 (3)Zn34—N312—C336—C335175 (2)
N316—C343—C345—C346167 (3)Zn34—N312—C332—C333176 (2)
C309—C310—C311—N3050.0Zn34—N313—C337—C338175 (4)
C310—C309—C313—C3120.0Zn34—N313—C341—C340180 (4)
C310—C311—N305—Zn33vii171.9 (10)C347—N317—C348—C3492 (4)
C310—C311—N305—C3120.0Zn46—N323—C366—C367156 (2)
C310—C311—N305—Zn43vii175.4 (11)Zn46—N323—C365—C364163 (2)
C311—N305—C312—C3130.0Zn46viii—N317—C347—C346178 (3)
N305—C312—C313—C3090.0Zn46viii—N317—C348—C349168 (2)
C313—C309—C310—C3110.0Zn44—N312—C336—C335174 (2)
C378—N327—C379—N3281 (3)Zn44—N312—C332—C333176 (2)
C378—N327—C379—C381177.7 (17)Zn44—N313—C337—C338173 (3)
C378—N326—C380—N3282 (3)Zn44—N313—C341—C340178 (4)
C378—N326—C380—C388178.4 (18)Zn54—N312—C336—C335173 (5)
C378—C375—C374—C373174 (3)Zn54—N312—C332—C333177 (6)
C378—C375—C376—C377177 (3)Zn54—N313—C337—C338175 (4)
C378—C375—C474—C473176 (4)Zn54—N313—C341—C340179 (4)
C378—C375—C476—C477176 (5)C365—N323—C366—C3674 (5)
N310—C326—C334—C3359 (4)C348—N317—C347—C3466 (5)
N310—C326—C334—C333168 (3)Zn49—N330—C390—C389179.8 (18)
N310—C325—C427—C4311 (14)Zn49—N330—C386—C387177 (3)
N310—C325—C427—C428164 (8)Zn49—N331—C395—C394172 (2)
C406—C407—C408—N3368 (6)Zn59—N330—C390—C389172 (4)
C395—N331—C391—C3921 (5)Zn59—N330—C386—C387169 (4)
C361—N322—C362—N3207 (4)Zn59—N331—C395—C394171 (3)
C361—N322—C362—C370169 (2)O3A—C12A—C11A—C10A179 (3)
C361—N321—C360—N3200 (4)O3A—C12A—C7A—C4A1 (4)
C361—N321—C360—C357179 (2)O3A—C12A—C7A—C8A180 (3)
C361—C363—C364—C365176 (3)C1A—C2A—C3A—C4A2 (5)
C361—C363—C367—C366180 (3)O2A—C8A—C9A—C10A179 (4)
C402—N335—C401—C4001 (5)O2A—C8A—C7A—C12A179 (3)
C404—N336—C408—C4077 (5)O2A—C8A—C7A—C4A0 (3)
C384—N329—C383—C3822 (4)C5A—C4A—C7A—C12A67 (5)
C384—C385—C381—C379178 (2)C5A—C4A—C7A—C8A114 (3)
C384—C385—C381—C3822 (3)C5A—C4A—C3A—C2A5 (5)
C405—C406—C398—N334178 (3)C12A—C11A—C10A—C9A0 (5)
C405—C406—C398—N3321 (4)C4A—C5A—C6A—C1A1 (6)
C405—C406—C407—C4081 (5)C4A—C5A—C13A—O1A154 (3)
C317—C316—C315—C31413 (4)C6A—C1A—C2A—C3A3 (6)
C362—N322—C361—N3217 (4)C6A—C5A—C4A—C7A173 (3)
C362—N322—C361—C363178 (2)C6A—C5A—C4A—C3A4 (5)
C362—N320—C360—N3210 (4)C6A—C5A—C13A—O1A28 (5)
C362—N320—C360—C357178 (2)C8A—C9A—C10A—C11A0 (4)
C362—C370—C369—C368171 (3)C11A—C12A—C7A—C4A179 (3)
C362—C370—C371—C372179 (3)C11A—C12A—C7A—C8A0 (4)
C326—N308—C324—N3090 (4)C9A—C8A—C7A—C12A0 (2)
C326—N308—C324—C321174 (2)C9A—C8A—C7A—C4A179 (3)
C326—N310—C325—N3090 (4)C14A—O2A—C8A—C9A7 (5)
C326—N310—C325—C327175 (4)C14A—O2A—C8A—C7A174 (3)
C326—N310—C325—C427174 (7)C2A—C1A—C6A—C5A4 (6)
C326—C334—C335—C336176 (3)C15A—O3A—C12A—C11A0 (5)
C326—C334—C333—C332174 (3)C15A—O3A—C12A—C7A180 (4)
C344—N314—C342—N3151 (3)C7A—C12A—C11A—C10A0 (5)
C344—N314—C342—C339178 (2)C7A—C4A—C3A—C2A174 (3)
C344—C352—C353—C354175 (3)C7A—C8A—C9A—C10A0 (2)
C344—C352—C351—C350170 (3)C13A—C5A—C4A—C7A6 (5)
C334—C333—C332—N3125 (5)C13A—C5A—C4A—C3A174 (3)
C327—C331—C330—N3111 (7)C13A—C5A—C6A—C1A179 (4)
C342—N314—C344—C352179 (2)C473—N325—C477—C47618 (9)
C342—N314—C344—N3167 (3)C474—C375—C476—C4771 (9)
C342—N315—C343—N3161 (3)C476—C375—C474—C4732 (8)
C342—N315—C343—C345176 (2)C477—N325—C473—C47419 (9)
C342—C339—C340—C341176 (4)C350—N318—C354—C3533 (4)
C342—C339—C338—C337179 (4)C351—C352—C344—N31418 (4)
C325—N309—C324—N3081 (4)C351—C352—C344—N316167 (3)
C325—N309—C324—C321174 (2)C351—C352—C353—C3543 (4)
C325—N310—C326—N3081 (4)C430—C431—C427—C325172 (11)
C325—N310—C326—C334174 (2)C430—C431—C427—C42824 (13)
C325—C327—C328—C329174 (4)C429—C428—C427—C325164 (10)
C325—C327—C331—C330179 (4)C429—C428—C427—C43132 (14)
C329—N311—C330—C3313 (7)C431—C430—N411—Zn33177 (8)
C353—C352—C344—N314163 (2)C431—C430—N411—C4294 (16)
C353—C352—C344—N31611 (4)C428—C429—N411—Zn33167 (10)
C353—C352—C351—C3509 (5)C428—C429—N411—C4307 (18)
C306—N303—C307—N3043 (3)N411—C430—C431—C4275 (15)
C306—N303—C307—C309173.8 (18)N411—C429—C428—C42726 (17)
C306—N302—C308—N3044 (3)C3A—C4A—C7A—C12A101 (4)
C306—N302—C308—C316176.0 (18)C3A—C4A—C7A—C8A78 (4)
C306—C303—C302—C301178.4 (17)
Symmetry codes: (i) x, y+2, z+1/2; (ii) x, y, z1/2; (iii) x, y+1, z1/2; (iv) x+1/2, y3/2, z+1; (v) x1/2, y+3/2, z1; (vi) x, y+2, z1/2; (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 = 1727.54Dx = 1.517 Mg m3
Monoclinic, C2/cCu Kα radiation, λ = 1.54184 Å
a = 34.3474 (9) ÅCell parameters from 8256 reflections
b = 15.1342 (3) Åθ = 2.7–73.5°
c = 29.5974 (9) ŵ = 20.58 mm1
β = 100.420 (2)°T = 100 K
V = 15131.6 (7) Å3Block, colourless
Z = 80.22 × 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 HF10910 reflections with I > 2σ(I)
Varimax focusing mirrors monochromatorRint = 0.036
Detector resolution: 10 pixels mm-1θmax = 68.2°, θmin = 2.6°
profile data from ω–scansh = 4138
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 = 189
Tmin = 0.132, Tmax = 0.426l = 3534
48974 measured reflections
Refinement top
Refinement on F2Primary atom site location: dual
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.064H-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 reflectionsΔρmax = 1.38 e Å3
910 parametersΔρmin = 0.49 e Å3
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
xyzUiso*/UeqOcc. (<1)
I3030.38380 (5)0.26231 (12)0.44773 (8)0.0541 (3)0.573
I3040.47354 (6)0.34417 (13)0.35967 (6)0.0583 (4)0.573
I3050.11803 (12)0.2619 (2)0.07569 (18)0.250 (3)0.5991
I3060.15745 (13)0.4362 (4)0.03133 (16)0.234 (3)0.5991
Zn320.42000 (11)0.3739 (2)0.40661 (12)0.0424 (9)0.573
I3010.37385 (11)0.8447 (2)0.80696 (14)0.0897 (7)0.4154
I3020.26887 (14)0.7704 (3)0.7028 (2)0.1119 (11)0.4154
Zn330.13308 (19)0.4095 (4)0.0430 (2)0.141 (4)0.5991
Zn310.3294 (2)0.8639 (6)0.7295 (2)0.0732 (14)0.4154
N3080.28067 (17)0.5510 (4)0.2243 (2)0.0613 (16)
N3060.43999 (18)0.4749 (4)0.4528 (2)0.0583 (15)
N3090.31671 (18)0.6783 (4)0.2510 (2)0.0633 (16)
N3100.26668 (18)0.6878 (4)0.1849 (2)0.0629 (16)
N3070.37811 (18)0.4497 (4)0.3620 (2)0.0619 (16)
N3030.4677 (2)0.8574 (4)0.5814 (2)0.0671 (17)
N3020.4338 (2)0.7241 (4)0.5603 (2)0.0625 (16)
N3050.5855 (2)1.0112 (5)0.5411 (3)0.078 (2)
N3040.48637 (19)0.7675 (4)0.5234 (2)0.0640 (16)
N3120.1754 (2)0.4707 (4)0.0910 (3)0.081 (2)
C3080.4581 (2)0.7113 (5)0.5312 (3)0.0615 (19)
C3160.4536 (2)0.6273 (5)0.5046 (3)0.0622 (19)
C3090.5229 (2)0.9011 (5)0.5463 (3)0.065 (2)
N3110.3126 (3)1.0011 (5)0.2196 (3)0.091 (2)
C3250.2948 (2)0.7219 (4)0.2171 (3)0.0605 (18)
C3170.4758 (2)0.6086 (5)0.4712 (3)0.0590 (18)
H3170.4958370.6482310.4655900.071*
C3180.4685 (2)0.5320 (5)0.4464 (3)0.0579 (17)
H3180.4842000.5187030.4239580.069*
C3240.3083 (2)0.5928 (4)0.2534 (3)0.0597 (18)
C3070.4898 (2)0.8383 (5)0.5503 (3)0.0629 (19)
C3270.3004 (2)0.8198 (5)0.2167 (3)0.068 (2)
C3260.2618 (2)0.6005 (4)0.1897 (3)0.0588 (18)
C3210.3312 (2)0.5428 (4)0.2918 (3)0.0594 (18)
N3010.3609 (3)0.8477 (5)0.6761 (3)0.096 (3)
C3060.4397 (2)0.7978 (5)0.5851 (3)0.065 (2)
C3130.5373 (3)0.9071 (5)0.5080 (3)0.073 (2)
H3130.5262950.8727600.4819220.087*
C3150.4251 (3)0.5656 (5)0.5124 (3)0.069 (2)
H3150.4097400.5751210.5356460.083*
C3030.4127 (3)0.8148 (5)0.6167 (3)0.070 (2)
C3340.2315 (2)0.5554 (5)0.1546 (3)0.0633 (19)
C3350.2076 (3)0.6018 (5)0.1209 (3)0.075 (2)
H3350.2099470.6640580.1185450.090*
C3140.4201 (3)0.4908 (5)0.4856 (3)0.067 (2)
H3140.4010690.4484780.4911840.081*
C3120.5688 (3)0.9646 (5)0.5062 (3)0.074 (2)
H3120.5783810.9697150.4781400.089*
C3220.3264 (3)0.4533 (5)0.2973 (3)0.073 (2)
H3220.3062070.4224750.2772330.088*
C3230.3510 (3)0.4080 (5)0.3321 (3)0.076 (2)
H3230.3483200.3458240.3344590.092*
C3360.1799 (3)0.5556 (5)0.0902 (3)0.083 (3)
H3360.1629870.5881740.0671500.100*
C3330.2266 (3)0.4655 (5)0.1567 (4)0.084 (3)
H3330.2426110.4315610.1799660.101*
C3110.5714 (3)1.0046 (8)0.5791 (4)0.104 (4)
H3110.5829811.0396910.6046750.124*
C3310.2807 (3)0.8749 (6)0.1835 (4)0.097 (3)
H3310.2626300.8506660.1584510.116*
C3320.1981 (3)0.4255 (5)0.1244 (4)0.097 (4)
H3320.1945430.3634160.1260370.116*
C3300.2868 (3)0.9645 (7)0.1859 (5)0.108 (4)
H3300.2721431.0013860.1628830.129*
C3200.3580 (3)0.5844 (5)0.3261 (3)0.085 (3)
H3200.3603520.6469590.3263690.102*
C3040.3792 (4)0.7674 (7)0.6141 (4)0.096 (3)
H3040.3737100.7208810.5923360.115*
C3190.3805 (3)0.5358 (5)0.3588 (3)0.088 (3)
H3190.3994040.5657340.3809610.106*
C3100.5405 (3)0.9490 (7)0.5841 (4)0.095 (3)
H3100.5316300.9440830.6125670.114*
C3280.3254 (4)0.8588 (6)0.2515 (4)0.106 (4)
H3280.3391290.8239030.2759820.127*
C3050.3528 (4)0.7857 (7)0.6426 (5)0.105 (4)
H3050.3284590.7543010.6388520.126*
C3290.3312 (5)0.9496 (7)0.2516 (4)0.118 (5)
H3290.3495040.9751360.2760550.141*
C3010.3939 (4)0.8939 (9)0.6788 (5)0.115 (4)
H3010.3994690.9391130.7012830.138*
C3020.4202 (4)0.8785 (8)0.6505 (4)0.107 (4)
H3020.4439050.9120030.6539040.128*
I4020.25603 (13)0.7833 (3)0.6833 (2)0.188 (3)0.538
Zn410.3185 (2)0.8634 (5)0.7175 (2)0.118 (3)0.538
I4010.35756 (16)0.8290 (2)0.79658 (13)0.193 (2)0.538
I4050.12028 (6)0.26050 (15)0.07067 (9)0.0666 (6)0.3737
Zn430.13639 (17)0.4095 (4)0.03861 (19)0.0510 (13)0.3737
I4060.16050 (9)0.4470 (2)0.03475 (9)0.0746 (7)0.3737
I5020.2402 (4)0.8125 (11)0.6433 (5)0.080*0.0466
I5010.3216 (4)0.7947 (10)0.7732 (5)0.080*0.0466
Zn510.3007 (10)0.867 (2)0.6896 (11)0.080*0.0466
I5050.1178 (9)0.246 (2)0.1031 (11)0.080*0.0272
Zn530.125 (3)0.399 (6)0.070 (2)0.080*0.0272
I5060.1454 (12)0.416 (2)0.0095 (14)0.080*0.0272
I4040.47720 (16)0.3486 (4)0.36301 (18)0.144 (2)0.427
Zn420.4212 (2)0.3785 (5)0.4043 (3)0.100 (3)0.427
I4030.38191 (15)0.2664 (3)0.44057 (17)0.131 (2)0.427
C8080.4173 (7)0.2867 (16)0.5896 (9)0.105 (7)0.3588
H80A0.4239880.3152320.5619390.127*0.3588
H80B0.4321800.3168360.6171010.127*0.3588
C8090.4283 (8)0.1894 (17)0.5905 (8)0.109 (7)0.3588
H80C0.4573180.1841950.5930880.131*0.3588
H80D0.4157950.1621490.5610380.131*0.3588
C8100.4156 (8)0.1383 (19)0.6298 (11)0.123 (9)0.3588
H81A0.4210590.0746770.6260790.148*0.3588
H81B0.4318370.1580360.6591720.148*0.3588
C8110.3722 (8)0.1497 (16)0.6323 (12)0.116 (8)0.3588
H81C0.3667500.1229590.6610660.139*0.3588
H81D0.3557010.1191600.6060920.139*0.3588
C8120.3616 (8)0.2481 (16)0.6312 (8)0.095 (7)0.3588
H81E0.3328510.2547860.6304560.114*0.3588
H81F0.3757880.2770040.6594190.114*0.3588
C8070.3727 (7)0.294 (2)0.5891 (9)0.109 (7)0.3588
H80E0.3649890.3567480.5889410.131*0.3588
H80F0.3580520.2659120.5608180.131*0.3588
C8060.4653 (9)0.7167 (16)0.3475 (7)0.114 (7)0.376
H80G0.4883030.6916880.3687100.136*0.376
H80H0.4409030.6945050.3570730.136*0.376
C8050.4663 (10)0.686 (2)0.2986 (8)0.133 (9)0.376
H80I0.4626590.6214720.2967500.159*0.376
H80J0.4925750.7000820.2911230.159*0.376
C8040.4343 (9)0.730 (2)0.2633 (9)0.135 (10)0.376
H80K0.4078100.7125650.2687870.162*0.376
H80L0.4368130.7109760.2319980.162*0.376
C8030.4383 (10)0.8317 (19)0.2667 (7)0.135 (9)0.376
H80M0.4647450.8502470.2612510.162*0.376
H80N0.4179130.8604030.2434580.162*0.376
C8020.4330 (9)0.8586 (19)0.3153 (8)0.130 (9)0.376
H80O0.4070700.8375910.3210150.156*0.376
H80P0.4336730.9238130.3181010.156*0.376
C8010.4664 (7)0.8180 (16)0.3508 (7)0.103 (7)0.376
H80Q0.4634440.8365320.3820320.124*0.376
H80R0.4923270.8397560.3451570.124*0.376
C8320.2365 (10)0.310 (2)0.4634 (9)0.087 (8)0.3256
H83C0.2140780.3390540.4432460.104*0.3256
H83D0.2614660.3338050.4561710.104*0.3256
C8310.2348 (10)0.216 (3)0.4558 (10)0.096 (10)0.3256
H83E0.2087970.1936360.4606190.115*0.3256
H83F0.2373020.2037700.4236490.115*0.3256
C8330.2345 (11)0.328 (3)0.5138 (11)0.117 (14)0.3256
H83G0.2365450.3921850.5196580.140*0.3256
H83H0.2084990.3078010.5201020.140*0.3256
C8190.3734 (11)0.417 (3)0.2007 (10)0.115 (11)0.3033
H81G0.3772020.3539810.1936130.138*0.3033
H81H0.3486380.4216850.2131700.138*0.3033
C8240.4079 (9)0.446 (3)0.2377 (8)0.114 (10)0.3033
H82A0.4118990.4021100.2626690.137*0.3033
H82B0.4008420.5031340.2508440.137*0.3033
C8230.4467 (8)0.458 (4)0.2200 (11)0.126 (11)0.3033
H82C0.4570600.3996250.2133200.151*0.3033
H82D0.4664610.4866330.2441360.151*0.3033
C8220.4412 (11)0.515 (3)0.1764 (11)0.124 (11)0.3033
H82E0.4353350.5766150.1843090.149*0.3033
H82F0.4662070.5155270.1642080.149*0.3033
C8210.4079 (10)0.481 (3)0.1393 (8)0.118 (9)0.3033
H82G0.4157960.4237300.1278790.141*0.3033
H82H0.4039680.5232610.1132340.141*0.3033
C8200.3687 (8)0.470 (2)0.1563 (9)0.108 (8)0.3033
H82I0.3578260.5288530.1613040.129*0.3033
H82J0.3495890.4394300.1322890.129*0.3033
C8130.3152 (9)0.519 (2)0.4623 (13)0.122 (11)0.2581
H81I0.3397590.5488240.4575770.146*0.2581
H81J0.3161350.4572780.4513000.146*0.2581
C8180.3139 (11)0.518 (2)0.5139 (12)0.127 (11)0.2581
H81K0.2914660.4805290.5193210.153*0.2581
H81L0.3386230.4913470.5308360.153*0.2581
C8170.3091 (11)0.611 (3)0.5318 (13)0.147 (13)0.2581
H81M0.3071760.6086310.5648030.176*0.2581
H81N0.3325090.6472440.5287800.176*0.2581
C8160.2717 (10)0.654 (3)0.5047 (15)0.147 (13)0.2581
H81O0.2693550.7152150.5159860.176*0.2581
H81P0.2481850.6205550.5097530.176*0.2581
C8150.2730 (11)0.657 (2)0.4533 (14)0.142 (12)0.2581
H81Q0.2477080.6809210.4365560.170*0.2581
H81R0.2945060.6967160.4480500.170*0.2581
C8140.2797 (10)0.566 (3)0.4337 (12)0.131 (11)0.2581
H81S0.2557450.5289910.4328810.158*0.2581
H81T0.2842530.5723290.4017430.158*0.2581
C8290.4518 (9)0.485 (3)0.201 (2)0.132 (12)0.2682
H82K0.4778120.4843190.1914380.158*0.2682
H82L0.4545410.5206900.2299880.158*0.2682
C8300.4392 (10)0.390 (2)0.2108 (17)0.122 (11)0.2682
H83A0.4374360.3542460.1825660.147*0.2682
H83B0.4591810.3629720.2351020.147*0.2682
C8250.3987 (11)0.392 (2)0.2261 (14)0.106 (10)0.2682
H82M0.4013180.4229320.2559720.128*0.2682
H82N0.3900760.3306190.2304770.128*0.2682
C8260.3672 (9)0.439 (2)0.1905 (18)0.111 (11)0.2682
H82O0.3625600.4044840.1615680.133*0.2682
H82P0.3419780.4417610.2021450.133*0.2682
C8270.3806 (11)0.533 (2)0.1809 (17)0.132 (11)0.2682
H82Q0.3837460.5687850.2092840.158*0.2682
H82R0.3604070.5615230.1572960.158*0.2682
C8280.4205 (13)0.528 (3)0.1637 (19)0.142 (13)0.2682
H82S0.4172960.4914270.1354010.171*0.2682
H82T0.4290620.5874850.1564840.171*0.2682
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
I3030.0637 (7)0.0300 (6)0.0649 (6)0.0042 (5)0.0019 (5)0.0046 (4)
I3040.0577 (7)0.0596 (8)0.0545 (6)0.0138 (6)0.0017 (5)0.0049 (6)
I3050.207 (3)0.0619 (18)0.387 (6)0.0008 (16)0.203 (3)0.010 (2)
I3060.117 (3)0.331 (6)0.219 (4)0.065 (3)0.061 (2)0.165 (4)
Zn320.0466 (18)0.0255 (16)0.0496 (16)0.0022 (12)0.0057 (15)0.0021 (12)
I3010.1266 (14)0.0448 (9)0.0907 (13)0.0103 (9)0.0014 (10)0.0094 (8)
I3020.1003 (15)0.0558 (13)0.183 (3)0.0199 (10)0.0353 (15)0.0447 (14)
Zn330.096 (4)0.084 (4)0.201 (7)0.032 (3)0.085 (5)0.057 (5)
Zn310.081 (2)0.0313 (19)0.102 (3)0.0040 (13)0.002 (2)0.0051 (18)
N3080.052 (3)0.038 (3)0.082 (4)0.001 (2)0.020 (3)0.000 (3)
N3060.057 (3)0.044 (3)0.065 (3)0.004 (3)0.013 (3)0.001 (3)
N3090.061 (3)0.036 (3)0.084 (4)0.001 (2)0.010 (3)0.006 (3)
N3100.061 (3)0.034 (3)0.083 (4)0.006 (2)0.016 (3)0.002 (3)
N3070.059 (3)0.041 (3)0.075 (4)0.001 (2)0.018 (3)0.001 (3)
N3030.064 (4)0.045 (3)0.081 (4)0.001 (3)0.019 (3)0.000 (3)
N3020.065 (4)0.047 (3)0.068 (4)0.002 (3)0.010 (3)0.001 (3)
N3050.065 (4)0.058 (4)0.098 (5)0.007 (3)0.023 (4)0.007 (4)
N3040.061 (3)0.049 (3)0.071 (4)0.006 (3)0.018 (3)0.002 (3)
N3120.072 (4)0.049 (4)0.104 (5)0.007 (3)0.035 (4)0.009 (3)
C3080.063 (4)0.045 (4)0.068 (4)0.004 (3)0.013 (4)0.002 (3)
C3160.059 (4)0.047 (4)0.070 (4)0.001 (3)0.014 (4)0.001 (3)
C3090.056 (4)0.037 (3)0.087 (5)0.000 (3)0.022 (4)0.005 (3)
N3110.118 (7)0.038 (3)0.118 (6)0.009 (4)0.024 (5)0.004 (4)
C3250.055 (4)0.035 (3)0.085 (5)0.002 (3)0.007 (3)0.000 (3)
C3170.053 (4)0.047 (4)0.067 (4)0.004 (3)0.014 (3)0.001 (3)
C3180.059 (4)0.044 (4)0.063 (4)0.000 (3)0.011 (3)0.002 (3)
C3240.054 (4)0.036 (3)0.081 (5)0.002 (3)0.010 (3)0.003 (3)
C3070.065 (4)0.044 (4)0.070 (4)0.001 (3)0.015 (4)0.003 (3)
C3270.071 (5)0.039 (4)0.088 (5)0.003 (3)0.000 (4)0.005 (4)
C3260.053 (4)0.033 (3)0.081 (5)0.001 (3)0.013 (3)0.000 (3)
C3210.052 (4)0.039 (3)0.076 (4)0.003 (3)0.016 (3)0.005 (3)
N3010.138 (8)0.043 (4)0.115 (6)0.011 (4)0.044 (6)0.003 (4)
C3060.065 (4)0.052 (4)0.070 (4)0.005 (3)0.015 (4)0.001 (3)
C3130.074 (5)0.050 (4)0.083 (6)0.008 (4)0.013 (4)0.003 (4)
C3150.079 (5)0.057 (4)0.070 (5)0.009 (4)0.007 (4)0.003 (4)
C3030.077 (5)0.046 (4)0.082 (5)0.007 (4)0.001 (4)0.000 (4)
C3340.055 (4)0.041 (3)0.083 (5)0.006 (3)0.018 (4)0.001 (3)
C3350.075 (5)0.045 (4)0.090 (5)0.012 (4)0.023 (4)0.009 (4)
C3140.071 (5)0.050 (4)0.079 (5)0.012 (3)0.008 (4)0.005 (4)
C3120.071 (5)0.046 (4)0.092 (6)0.008 (4)0.020 (4)0.002 (4)
C3220.075 (5)0.043 (4)0.087 (5)0.005 (3)0.027 (4)0.000 (4)
C3230.086 (5)0.041 (4)0.086 (5)0.004 (4)0.026 (4)0.001 (4)
C3360.080 (5)0.045 (4)0.104 (6)0.016 (4)0.040 (5)0.008 (4)
C3330.072 (5)0.037 (4)0.122 (7)0.001 (3)0.040 (5)0.001 (4)
C3110.093 (7)0.103 (8)0.104 (8)0.044 (6)0.012 (6)0.035 (6)
C3310.089 (6)0.044 (4)0.139 (9)0.000 (4)0.028 (6)0.014 (5)
C3320.081 (6)0.042 (4)0.138 (8)0.007 (4)0.057 (6)0.002 (5)
C3300.096 (7)0.051 (5)0.168 (11)0.011 (5)0.005 (8)0.042 (7)
C3200.093 (6)0.037 (4)0.103 (6)0.004 (4)0.040 (5)0.002 (4)
C3040.120 (9)0.064 (6)0.107 (7)0.015 (6)0.028 (7)0.019 (5)
C3190.100 (6)0.039 (4)0.099 (6)0.002 (4)0.052 (5)0.002 (4)
C3100.100 (7)0.090 (7)0.085 (6)0.037 (6)0.012 (5)0.017 (5)
C3280.149 (10)0.039 (4)0.111 (8)0.015 (5)0.028 (7)0.003 (5)
C3050.116 (9)0.064 (6)0.145 (10)0.011 (6)0.048 (8)0.009 (6)
C3290.180 (13)0.044 (5)0.114 (8)0.021 (6)0.016 (8)0.003 (5)
C3010.117 (9)0.091 (8)0.145 (11)0.030 (7)0.045 (8)0.038 (8)
C3020.111 (8)0.084 (7)0.124 (9)0.015 (6)0.018 (7)0.051 (7)
I4020.210 (4)0.0657 (17)0.340 (7)0.064 (3)0.189 (5)0.088 (3)
Zn410.195 (7)0.0344 (18)0.149 (5)0.018 (4)0.097 (5)0.006 (3)
I4010.367 (7)0.091 (2)0.148 (3)0.116 (3)0.119 (3)0.0586 (19)
I4050.0563 (10)0.0277 (11)0.0997 (14)0.0014 (8)0.0289 (10)0.0027 (9)
Zn430.041 (2)0.035 (2)0.068 (3)0.0066 (17)0.014 (2)0.006 (2)
I4060.0591 (15)0.0957 (14)0.0647 (13)0.0017 (11)0.0002 (10)0.0221 (12)
I4040.147 (4)0.131 (4)0.133 (3)0.053 (3)0.030 (2)0.010 (2)
Zn420.097 (5)0.064 (5)0.113 (6)0.001 (4)0.048 (4)0.007 (4)
I4030.157 (3)0.0645 (19)0.143 (3)0.0283 (16)0.054 (2)0.0180 (15)
C8080.111 (14)0.150 (17)0.057 (12)0.003 (15)0.017 (12)0.004 (13)
C8090.121 (17)0.148 (17)0.063 (12)0.005 (14)0.031 (12)0.041 (12)
C8100.129 (17)0.123 (19)0.129 (19)0.025 (15)0.051 (16)0.001 (15)
C8110.116 (16)0.122 (16)0.117 (19)0.018 (15)0.038 (15)0.014 (15)
C8120.101 (16)0.117 (16)0.072 (12)0.007 (13)0.026 (12)0.003 (12)
C8070.110 (14)0.143 (19)0.075 (13)0.004 (14)0.019 (12)0.016 (14)
C8060.096 (16)0.139 (16)0.110 (13)0.010 (15)0.031 (13)0.011 (14)
C8050.116 (18)0.16 (2)0.121 (15)0.004 (17)0.014 (15)0.039 (15)
C8040.103 (18)0.19 (2)0.114 (15)0.017 (18)0.011 (14)0.048 (17)
C8030.105 (18)0.19 (2)0.102 (13)0.028 (18)0.008 (14)0.032 (16)
C8020.113 (18)0.17 (2)0.092 (13)0.024 (16)0.026 (13)0.035 (14)
C8010.078 (13)0.135 (16)0.096 (13)0.016 (14)0.013 (11)0.013 (13)
C8320.10 (2)0.10 (2)0.061 (14)0.007 (17)0.018 (14)0.003 (14)
C8310.086 (19)0.14 (3)0.065 (15)0.03 (2)0.034 (15)0.005 (18)
C8330.09 (2)0.19 (4)0.080 (19)0.03 (2)0.025 (17)0.02 (2)
C8190.14 (2)0.13 (3)0.062 (14)0.01 (2)0.009 (14)0.023 (15)
C8240.104 (18)0.16 (3)0.069 (14)0.003 (19)0.001 (11)0.021 (17)
C8230.122 (18)0.16 (3)0.100 (17)0.01 (2)0.030 (14)0.015 (19)
C8220.13 (2)0.14 (3)0.106 (18)0.01 (2)0.028 (16)0.018 (17)
C8210.17 (2)0.10 (2)0.091 (16)0.001 (19)0.028 (13)0.031 (15)
C8200.143 (19)0.10 (2)0.075 (14)0.009 (17)0.005 (13)0.022 (14)
C8130.068 (16)0.12 (2)0.17 (2)0.052 (15)0.000 (18)0.02 (2)
C8180.063 (17)0.14 (2)0.17 (2)0.027 (17)0.006 (19)0.04 (2)
C8170.079 (19)0.15 (3)0.20 (3)0.01 (2)0.02 (2)0.05 (2)
C8160.076 (18)0.15 (3)0.20 (3)0.018 (18)0.02 (2)0.02 (2)
C8150.077 (19)0.13 (2)0.20 (3)0.040 (17)0.00 (2)0.01 (2)
C8140.079 (17)0.12 (2)0.19 (3)0.050 (18)0.005 (19)0.00 (2)
C8290.14 (2)0.11 (2)0.16 (3)0.012 (19)0.09 (2)0.02 (2)
C8300.13 (2)0.11 (2)0.14 (3)0.004 (18)0.05 (2)0.01 (2)
C8250.13 (2)0.09 (2)0.11 (2)0.018 (17)0.039 (19)0.022 (17)
C8260.14 (2)0.082 (19)0.11 (3)0.001 (17)0.04 (2)0.031 (19)
C8270.16 (2)0.092 (19)0.16 (3)0.007 (18)0.06 (2)0.01 (2)
C8280.15 (3)0.12 (2)0.17 (3)0.00 (2)0.06 (2)0.01 (2)
Geometric parameters (Å, º) top
I303—Zn322.536 (4)I502—Zn512.42 (4)
I304—Zn322.538 (3)I501—Zn512.68 (4)
I305—Zn332.524 (7)I505—Zn532.53 (9)
I306—Zn332.525 (8)Zn53—I5062.59 (7)
Zn32—N3062.082 (7)I404—Zn422.501 (9)
Zn32—N3072.107 (7)Zn42—I4032.524 (9)
I301—Zn312.531 (7)C808—H80A0.9900
I302—Zn312.521 (7)C808—H80B0.9900
Zn33—N305i2.021 (10)C808—C8091.518 (12)
Zn33—N3122.059 (8)C808—C8071.532 (13)
Zn31—N311ii2.129 (12)C809—H80C0.9900
Zn31—N3012.085 (12)C809—H80D0.9900
N308—C3241.319 (9)C809—C8101.524 (12)
N308—C3261.338 (9)C810—H81A0.9900
N306—C3181.345 (10)C810—H81B0.9900
N306—C3141.308 (11)C810—C8111.517 (13)
N306—Zn422.065 (10)C811—H81C0.9900
N309—C3251.318 (9)C811—H81D0.9900
N309—C3241.331 (9)C811—C8121.532 (13)
N310—C3251.332 (9)C812—H81E0.9900
N310—C3261.343 (9)C812—H81F0.9900
N307—C3231.323 (9)C812—C8071.530 (12)
N307—C3191.310 (10)C807—H80E0.9900
N307—Zn422.061 (9)C807—H80F0.9900
N303—C3071.329 (11)C806—H80G0.9900
N303—C3061.336 (11)C806—H80H0.9900
N302—C3081.315 (11)C806—C8051.525 (13)
N302—C3061.330 (10)C806—C8011.537 (13)
N305—C3121.297 (11)C805—H80I0.9900
N305—C3111.306 (15)C805—H80J0.9900
N305—Zn43iii2.133 (10)C805—C8041.528 (13)
N305—Zn53iii2.00 (9)C804—H80K0.9900
N304—C3081.343 (10)C804—H80L0.9900
N304—C3071.326 (10)C804—C8031.541 (13)
N312—C3361.294 (11)C803—H80M0.9900
N312—C3321.333 (11)C803—H80N0.9900
N312—Zn432.074 (9)C803—C8021.536 (13)
N312—Zn532.06 (9)C802—H80O0.9900
C308—C3161.488 (10)C802—H80P0.9900
C316—C3171.384 (12)C802—C8011.537 (12)
C316—C3151.400 (11)C801—H80Q0.9900
C309—C3071.501 (11)C801—H80R0.9900
C309—C3131.320 (13)C832—H83C0.9900
C309—C3101.376 (12)C832—H83D0.9900
N311—C3301.331 (15)C832—C8311.43 (5)
N311—C3291.302 (15)C832—C8331.53 (4)
N311—Zn41iv2.062 (10)C831—H83E0.9900
N311—Zn51iv2.19 (4)C831—H83F0.9900
C325—C3271.496 (10)C831—C833v1.42 (5)
C317—H3170.9500C833—H83G0.9900
C317—C3181.371 (10)C833—H83H0.9900
C318—H3180.9500C819—H81G0.9900
C324—C3211.471 (10)C819—H81H0.9900
C327—C3311.370 (12)C819—C8241.525 (13)
C327—C3281.352 (13)C819—C8201.523 (13)
C326—C3341.496 (9)C824—H82A0.9900
C321—C3221.378 (10)C824—H82B0.9900
C321—C3201.391 (10)C824—C8231.529 (13)
N301—C3051.355 (15)C823—H82C0.9900
N301—C3011.324 (15)C823—H82D0.9900
N301—Zn412.078 (11)C823—C8221.532 (13)
N301—Zn512.19 (4)C822—H82E0.9900
C306—C3031.457 (13)C822—H82F0.9900
C313—H3130.9500C822—C8211.523 (13)
C313—C3121.397 (12)C821—H82G0.9900
C315—H3150.9500C821—H82H0.9900
C315—C3141.376 (11)C821—C8201.527 (13)
C303—C3041.347 (14)C820—H82I0.9900
C303—C3021.378 (13)C820—H82J0.9900
C334—C3351.368 (10)C813—H81I0.9900
C334—C3331.372 (11)C813—H81J0.9900
C335—H3350.9500C813—C8181.535 (13)
C335—C3361.379 (11)C813—C8141.525 (13)
C314—H3140.9500C818—H81K0.9900
C312—H3120.9500C818—H81L0.9900
C322—H3220.9500C818—C8171.532 (13)
C322—C3231.389 (11)C817—H81M0.9900
C323—H3230.9500C817—H81N0.9900
C336—H3360.9500C817—C8161.529 (13)
C333—H3330.9500C816—H81O0.9900
C333—C3321.379 (11)C816—H81P0.9900
C311—H3110.9500C816—C8151.532 (13)
C311—C3101.383 (15)C815—H81Q0.9900
C311—Zn53iii2.39 (9)C815—H81R0.9900
C331—H3310.9500C815—C8141.527 (13)
C331—C3301.373 (14)C814—H81S0.9900
C332—H3320.9500C814—H81T0.9900
C330—H3300.9500C829—H82K0.9900
C330—Zn51iv2.59 (4)C829—H82L0.9900
C320—H3200.9500C829—C8301.542 (13)
C320—C3191.344 (11)C829—C8281.544 (13)
C304—H3040.9500C830—H83A0.9900
C304—C3051.373 (16)C830—H83B0.9900
C319—H3190.9500C830—C8251.538 (13)
C310—H3100.9500C825—H82M0.9900
C328—H3280.9500C825—H82N0.9900
C328—C3291.388 (13)C825—C8261.541 (13)
C305—H3050.9500C826—H82O0.9900
C329—H3290.9500C826—H82P0.9900
C301—H3010.9500C826—C8271.538 (13)
C301—C3021.358 (17)C827—H82Q0.9900
C302—H3020.9500C827—H82R0.9900
I402—Zn412.512 (8)C827—C8281.546 (13)
Zn41—I4012.533 (8)C828—H82S0.9900
I405—Zn432.546 (5)C828—H82T0.9900
Zn43—I4062.524 (5)
I303—Zn32—I304127.69 (15)C311i—Zn53—I506113 (3)
N306—Zn32—I303107.8 (2)I505—Zn53—I506120 (4)
N306—Zn32—I304107.7 (2)N306—Zn42—I404107.2 (4)
N306—Zn32—N30796.8 (3)N306—Zn42—I403107.7 (4)
N307—Zn32—I303108.9 (2)N307—Zn42—N30698.8 (4)
N307—Zn32—I304103.5 (2)N307—Zn42—I404109.2 (4)
I305—Zn33—I306126.8 (3)N307—Zn42—I403103.3 (4)
N305i—Zn33—I305108.4 (4)I404—Zn42—I403127.1 (4)
N305i—Zn33—I306106.0 (4)H80A—C808—H80B108.4
N305i—Zn33—N312102.7 (4)C809—C808—H80A110.1
N312—Zn33—I305107.6 (4)C809—C808—H80B110.1
N312—Zn33—I306103.0 (4)C809—C808—C807108.2 (16)
I302—Zn31—I301123.3 (4)C807—C808—H80A110.1
N311ii—Zn31—I301109.8 (4)C807—C808—H80B110.1
N311ii—Zn31—I302107.9 (4)C808—C809—H80C108.8
N301—Zn31—I301111.3 (4)C808—C809—H80D108.8
N301—Zn31—I302101.9 (4)C808—C809—C810113.7 (14)
N301—Zn31—N311ii100.0 (5)H80C—C809—H80D107.7
C324—N308—C326114.9 (6)C810—C809—H80C108.8
C318—N306—Zn32122.8 (6)C810—C809—H80D108.8
C318—N306—Zn42120.1 (6)C809—C810—H81A108.9
C314—N306—Zn32117.9 (5)C809—C810—H81B108.9
C314—N306—C318118.5 (6)H81A—C810—H81B107.7
C314—N306—Zn42120.4 (5)C811—C810—C809113.4 (16)
C325—N309—C324115.2 (6)C811—C810—H81A108.9
C325—N310—C326113.1 (6)C811—C810—H81B108.9
C323—N307—Zn32118.6 (5)C810—C811—H81C109.7
C323—N307—Zn42119.9 (5)C810—C811—H81D109.7
C319—N307—Zn32122.8 (5)C810—C811—C812110.0 (15)
C319—N307—C323118.1 (6)H81C—C811—H81D108.2
C319—N307—Zn42121.1 (5)C812—C811—H81C109.7
C307—N303—C306114.9 (7)C812—C811—H81D109.7
C308—N302—C306115.7 (7)C811—C812—H81E109.4
Zn33iii—N305—Zn43iii4.2 (3)C811—C812—H81F109.4
C312—N305—Zn33iii125.7 (8)H81E—C812—H81F108.0
C312—N305—C311117.8 (8)C807—C812—C811111.3 (15)
C312—N305—Zn43iii121.7 (8)C807—C812—H81E109.4
C312—N305—Zn53iii152 (2)C807—C812—H81F109.4
C311—N305—Zn33iii116.4 (6)C808—C807—H80E109.5
C311—N305—Zn43iii120.4 (6)C808—C807—H80F109.5
C311—N305—Zn53iii91 (2)C812—C807—C808110.9 (14)
C307—N304—C308113.5 (8)C812—C807—H80E109.5
C336—N312—Zn33120.4 (6)C812—C807—H80F109.5
C336—N312—C332117.8 (7)H80E—C807—H80F108.1
C336—N312—Zn43119.5 (6)H80G—C806—H80H108.1
C336—N312—Zn53128 (3)C805—C806—H80G109.5
C332—N312—Zn33121.8 (6)C805—C806—H80H109.5
C332—N312—Zn43122.5 (6)C805—C806—C801110.8 (16)
C332—N312—Zn53108 (2)C801—C806—H80G109.5
N302—C308—N304125.6 (7)C801—C806—H80H109.5
N302—C308—C316117.0 (7)C806—C805—H80I109.1
N304—C308—C316117.4 (8)C806—C805—H80J109.1
C317—C316—C308122.3 (7)C806—C805—C804112.5 (16)
C317—C316—C315118.3 (7)H80I—C805—H80J107.8
C315—C316—C308119.4 (8)C804—C805—H80I109.1
C313—C309—C307121.0 (7)C804—C805—H80J109.1
C313—C309—C310119.0 (8)C805—C804—H80K109.6
C310—C309—C307119.9 (9)C805—C804—H80L109.6
Zn31iv—N311—Zn51iv37.7 (9)C805—C804—C803110.1 (16)
C330—N311—Zn31iv129.0 (7)H80K—C804—H80L108.2
C330—N311—Zn41iv116.5 (7)C803—C804—H80K109.6
C330—N311—Zn51iv91.4 (11)C803—C804—H80L109.6
C329—N311—Zn31iv113.0 (8)C804—C803—H80M110.2
C329—N311—C330118.0 (8)C804—C803—H80N110.2
C329—N311—Zn41iv125.5 (8)H80M—C803—H80N108.5
C329—N311—Zn51iv150.6 (12)C802—C803—C804107.5 (16)
N309—C325—N310126.3 (6)C802—C803—H80M110.2
N309—C325—C327116.5 (6)C802—C803—H80N110.2
N310—C325—C327117.1 (6)C803—C802—H80O109.8
C316—C317—H317120.5C803—C802—H80P109.8
C318—C317—C316119.0 (7)C803—C802—C801109.5 (15)
C318—C317—H317120.5H80O—C802—H80P108.2
N306—C318—C317122.4 (8)C801—C802—H80O109.8
N306—C318—H318118.8C801—C802—H80P109.8
C317—C318—H318118.8C806—C801—H80Q109.6
N308—C324—N309124.7 (6)C806—C801—H80R109.6
N308—C324—C321118.6 (6)C802—C801—C806110.5 (15)
N309—C324—C321116.6 (6)C802—C801—H80Q109.6
N303—C307—C309116.9 (7)C802—C801—H80R109.6
N304—C307—N303126.1 (7)H80Q—C801—H80R108.1
N304—C307—C309116.9 (8)H83C—C832—H83D108.3
C331—C327—C325124.1 (8)C831—C832—H83C109.9
C328—C327—C325119.4 (7)C831—C832—H83D109.9
C328—C327—C331116.4 (8)C831—C832—C833109 (3)
N308—C326—N310125.4 (6)C833—C832—H83C109.9
N308—C326—C334117.1 (6)C833—C832—H83D109.9
N310—C326—C334117.4 (6)C832—C831—H83E109.4
C322—C321—C324122.5 (6)C832—C831—H83F109.4
C322—C321—C320115.9 (7)H83E—C831—H83F108.0
C320—C321—C324121.5 (6)C833v—C831—C832111 (4)
C305—N301—Zn31124.7 (8)C833v—C831—H83E109.4
C305—N301—Zn41115.9 (8)C833v—C831—H83F109.4
C305—N301—Zn5198.6 (12)C832—C833—H83G109.3
C301—N301—Zn31116.6 (8)C832—C833—H83H109.3
C301—N301—C305118.0 (10)C831v—C833—C832112 (3)
C301—N301—Zn41126.0 (8)C831v—C833—H83G109.3
C301—N301—Zn51138.1 (12)C831v—C833—H83H109.3
N303—C306—C303119.0 (7)H83G—C833—H83H107.9
N302—C306—N303124.1 (8)H81G—C819—H81H107.6
N302—C306—C303116.9 (8)C824—C819—H81G108.7
C309—C313—H313120.4C824—C819—H81H108.7
C309—C313—C312119.3 (8)C820—C819—H81G108.7
C312—C313—H313120.4C820—C819—H81H108.7
C316—C315—H315120.9C820—C819—C824114.4 (19)
C314—C315—C316118.2 (8)C819—C824—H82A108.9
C314—C315—H315120.9C819—C824—H82B108.9
C304—C303—C306120.4 (8)C819—C824—C823113.6 (18)
C304—C303—C302117.4 (10)H82A—C824—H82B107.7
C302—C303—C306122.2 (9)C823—C824—H82A108.9
C335—C334—C326121.6 (7)C823—C824—H82B108.9
C335—C334—C333118.6 (7)C824—C823—H82C109.3
C333—C334—C326119.8 (6)C824—C823—H82D109.3
C334—C335—H335120.9C824—C823—C822111.8 (18)
C334—C335—C336118.2 (7)H82C—C823—H82D107.9
C336—C335—H335120.9C822—C823—H82C109.3
N306—C314—C315123.5 (8)C822—C823—H82D109.3
N306—C314—H314118.2C823—C822—H82E109.1
C315—C314—H314118.2C823—C822—H82F109.1
N305—C312—C313122.8 (10)H82E—C822—H82F107.9
N305—C312—H312118.6C821—C822—C823112.4 (18)
C313—C312—H312118.6C821—C822—H82E109.1
C321—C322—H322119.9C821—C822—H82F109.1
C321—C322—C323120.2 (7)C822—C821—H82G109.0
C323—C322—H322119.9C822—C821—H82H109.0
N307—C323—C322121.4 (7)C822—C821—C820113.1 (17)
N307—C323—H323119.3H82G—C821—H82H107.8
C322—C323—H323119.3C820—C821—H82G109.0
N312—C336—C335124.1 (7)C820—C821—H82H109.0
N312—C336—H336117.9C819—C820—C821112.4 (17)
C335—C336—H336117.9C819—C820—H82I109.1
C334—C333—H333120.6C819—C820—H82J109.1
C334—C333—C332118.8 (7)C821—C820—H82I109.1
C332—C333—H333120.6C821—C820—H82J109.1
N305—C311—H311118.4H82I—C820—H82J107.9
N305—C311—C310123.2 (9)H81I—C813—H81J107.8
N305—C311—Zn53iii56.4 (18)C818—C813—H81I108.9
C310—C311—H311118.4C818—C813—H81J108.9
C310—C311—Zn53iii179 (2)C814—C813—H81I108.9
C327—C331—H331119.6C814—C813—H81J108.9
C327—C331—C330120.9 (10)C814—C813—C818113.2 (18)
C330—C331—H331119.6C813—C818—H81K109.4
N312—C332—C333122.4 (8)C813—C818—H81L109.4
N312—C332—H332118.8H81K—C818—H81L108.0
C333—C332—H332118.8C817—C818—C813111.1 (17)
N311—C330—C331121.6 (10)C817—C818—H81K109.4
N311—C330—H330119.2C817—C818—H81L109.4
N311—C330—Zn51iv57.8 (9)C818—C817—H81M109.6
C331—C330—H330119.2C818—C817—H81N109.6
C331—C330—Zn51iv177.9 (13)H81M—C817—H81N108.2
Zn51iv—C330—H33061.5C816—C817—C818110.1 (17)
C321—C320—H320120.1C816—C817—H81M109.6
C319—C320—C321119.8 (7)C816—C817—H81N109.6
C319—C320—H320120.1C817—C816—H81O109.4
C303—C304—H304119.7C817—C816—H81P109.4
C303—C304—C305120.6 (10)C817—C816—C815111.1 (18)
C305—C304—H304119.7H81O—C816—H81P108.0
N307—C319—C320124.2 (7)C815—C816—H81O109.4
N307—C319—H319117.9C815—C816—H81P109.4
C320—C319—H319117.9C816—C815—H81Q109.0
C309—C310—C311117.9 (11)C816—C815—H81R109.0
C309—C310—H310121.1H81Q—C815—H81R107.8
C311—C310—H310121.1C814—C815—C816113.0 (17)
C327—C328—H328119.8C814—C815—H81Q109.0
C327—C328—C329120.3 (10)C814—C815—H81R109.0
C329—C328—H328119.8C813—C814—C815111.5 (16)
N301—C305—C304121.2 (11)C813—C814—H81S109.3
N301—C305—H305119.4C813—C814—H81T109.3
C304—C305—H305119.4C815—C814—H81S109.3
N311—C329—C328122.7 (11)C815—C814—H81T109.3
N311—C329—H329118.7H81S—C814—H81T108.0
C328—C329—H329118.7H82K—C829—H82L108.2
N301—C301—H301119.0C830—C829—H82K109.8
N301—C301—C302122.0 (11)C830—C829—H82L109.8
C302—C301—H301119.0C830—C829—C828109 (2)
C303—C302—H302119.7C828—C829—H82K109.8
C301—C302—C303120.6 (11)C828—C829—H82L109.8
C301—C302—H302119.7C829—C830—H83A109.7
N311ii—Zn41—N301102.4 (4)C829—C830—H83B109.7
N311ii—Zn41—I402114.3 (4)H83A—C830—H83B108.2
N311ii—Zn41—I401102.3 (4)C825—C830—C829109.6 (17)
N301—Zn41—I402110.2 (4)C825—C830—H83A109.7
N301—Zn41—I401102.2 (4)C825—C830—H83B109.7
I402—Zn41—I401122.9 (3)C830—C825—H82M109.3
N305i—Zn43—I405104.5 (3)C830—C825—H82N109.3
N305i—Zn43—I406107.6 (3)C830—C825—C826111.5 (18)
N312—Zn43—N305i98.4 (4)H82M—C825—H82N108.0
N312—Zn43—I405105.8 (3)C826—C825—H82M109.3
N312—Zn43—I406105.9 (3)C826—C825—H82N109.3
I406—Zn43—I405130.3 (3)C825—C826—H82O109.5
N311ii—Zn51—N30194.7 (14)C825—C826—H82P109.5
N311ii—Zn51—C330ii30.9 (6)H82O—C826—H82P108.0
N311ii—Zn51—I502128.2 (17)C827—C826—C825110.9 (18)
N311ii—Zn51—I50189.9 (12)C827—C826—H82O109.5
N301—Zn51—C330ii107.2 (15)C827—C826—H82P109.5
N301—Zn51—I502126.4 (16)C826—C827—H82Q109.9
N301—Zn51—I50190.6 (12)C826—C827—H82R109.9
C330ii—Zn51—I501117.2 (13)C826—C827—C828108.9 (18)
I502—Zn51—I501116.3 (15)H82Q—C827—H82R108.3
N305i—Zn53—N312104 (4)C828—C827—H82Q109.9
N305i—Zn53—C311i33.0 (15)C828—C827—H82R109.9
N305i—Zn53—I505133 (4)C829—C828—C827109.2 (18)
N305i—Zn53—I50680 (3)C829—C828—H82S109.8
N312—Zn53—C311i105 (4)C829—C828—H82T109.8
N312—Zn53—I505120 (4)C827—C828—H82S109.8
N312—Zn53—I50682 (3)C827—C828—H82T109.8
C311i—Zn53—I505113 (3)H82S—C828—H82T108.3
Zn32—N306—C318—C317166.0 (5)C313—C309—C310—C3112.9 (15)
Zn32—N306—C314—C315166.6 (7)C315—C316—C317—C3181.6 (10)
Zn32—N307—C323—C322170.2 (8)C303—C304—C305—N3014.4 (19)
Zn32—N307—C319—C320169.5 (9)C334—C335—C336—N3121.1 (17)
Zn33iii—N305—C312—C313176.2 (7)C334—C333—C332—N3120.7 (19)
Zn33iii—N305—C311—C310176.0 (10)C335—C334—C333—C3320.6 (16)
Zn33—N312—C336—C335179.7 (9)C314—N306—C318—C3174.0 (10)
Zn33—N312—C332—C333179.9 (10)C312—N305—C311—C3101.6 (17)
Zn31iv—N311—C330—C331176.9 (10)C312—N305—C311—Zn53iii178 (3)
Zn31iv—N311—C329—C328178.7 (13)C322—C321—C320—C3197.6 (16)
Zn31—N301—C305—C304166.9 (10)C323—N307—C319—C3202.1 (17)
Zn31—N301—C301—C302169.0 (12)C336—N312—C332—C3332.2 (18)
N308—C324—C321—C3223.4 (13)C333—C334—C335—C3360.5 (15)
N308—C324—C321—C320173.7 (9)C311—N305—C312—C3131.2 (13)
N308—C326—C334—C335172.7 (9)C331—C327—C328—C3292 (2)
N308—C326—C334—C3335.7 (13)C332—N312—C336—C3352.4 (18)
N309—C325—C327—C331178.5 (10)C330—N311—C329—C3281 (2)
N309—C325—C327—C3283.3 (14)C320—C321—C322—C3237.9 (14)
N309—C324—C321—C322177.6 (9)C304—C303—C302—C3011.9 (18)
N309—C324—C321—C3205.2 (13)C319—N307—C323—C3221.8 (15)
N310—C325—C327—C3315.4 (14)C310—C309—C307—N30328.5 (11)
N310—C325—C327—C328172.8 (10)C310—C309—C307—N304149.3 (8)
N310—C326—C334—C3354.6 (13)C310—C309—C313—C3122.6 (13)
N310—C326—C334—C333176.9 (9)C328—C327—C331—C3300.5 (18)
N303—C306—C303—C304165.1 (9)C305—N301—C301—C3022 (2)
N303—C306—C303—C30215.4 (13)C329—N311—C330—C3313 (2)
N302—C308—C316—C317176.3 (6)C329—N311—C330—Zn51iv179.8 (16)
N302—C308—C316—C3151.8 (10)C301—N301—C305—C3043.8 (18)
N302—C306—C303—C30412.7 (12)C302—C303—C304—C3053.3 (17)
N302—C306—C303—C302166.8 (9)Zn41iv—N311—C330—C331179.3 (10)
N305—C311—C310—C3092.5 (19)Zn41iv—N311—C329—C328178.8 (12)
N304—C308—C316—C3173.5 (10)Zn41—N301—C305—C304177.9 (10)
N304—C308—C316—C315178.4 (7)Zn41—N301—C301—C302179.4 (11)
C308—N302—C306—N3030.9 (10)Zn43iii—N305—C312—C313175.1 (6)
C308—N302—C306—C303178.5 (6)Zn43iii—N305—C311—C310174.8 (10)
C308—N304—C307—N3032.2 (10)Zn43—N312—C336—C335173.8 (9)
C308—N304—C307—C309175.4 (6)Zn43—N312—C332—C333173.8 (10)
C308—C316—C317—C318176.5 (6)Zn51iv—N311—C330—C331177.7 (15)
C308—C316—C315—C314176.4 (7)Zn51iv—N311—C329—C328180 (2)
C316—C317—C318—N3061.2 (10)Zn51—N301—C305—C304162.9 (14)
C316—C315—C314—N3061.0 (13)Zn51—N301—C301—C302150.5 (17)
C309—C313—C312—N3051.8 (13)Zn53iii—N305—C312—C313177 (6)
C325—N309—C324—N3081.0 (13)Zn53iii—N305—C311—C310180 (3)
C325—N309—C324—C321177.9 (7)Zn53—N312—C336—C335151 (3)
C325—N310—C326—N3084.2 (12)Zn53—N312—C332—C333156 (3)
C325—N310—C326—C334178.7 (7)Zn42—N306—C318—C317164.6 (6)
C325—C327—C331—C330178.7 (11)Zn42—N306—C314—C315164.7 (7)
C325—C327—C328—C329179.6 (12)Zn42—N307—C323—C322167.4 (8)
C317—C316—C315—C3141.8 (11)Zn42—N307—C319—C320167.0 (10)
C318—N306—C314—C3153.8 (12)C808—C809—C810—C81152 (4)
C324—N308—C326—N3105.5 (12)C809—C808—C807—C81258 (3)
C324—N308—C326—C334177.4 (7)C809—C810—C811—C81251 (4)
C324—N309—C325—N3102.5 (13)C810—C811—C812—C80755 (3)
C324—N309—C325—C327173.2 (8)C811—C812—C807—C80860 (3)
C324—C321—C322—C323174.8 (9)C807—C808—C809—C81055 (3)
C324—C321—C320—C319175.1 (10)C806—C805—C804—C80357 (3)
C307—N303—C306—N3020.4 (10)C805—C806—C801—C80254 (3)
C307—N303—C306—C303177.2 (6)C805—C804—C803—C80261 (3)
C307—N304—C308—N3023.6 (10)C804—C803—C802—C80163 (3)
C307—N304—C308—C316176.5 (6)C803—C802—C801—C80661 (3)
C307—C309—C313—C312178.2 (7)C801—C806—C805—C80453 (3)
C307—C309—C310—C311178.6 (10)C831—C832—C833—C831v57 (5)
C327—C331—C330—N3112 (2)C833—C832—C831—C833v57 (4)
C327—C328—C329—N3112 (2)C819—C824—C823—C82250 (5)
C326—N308—C324—N3092.7 (12)C824—C819—C820—C82147 (5)
C326—N308—C324—C321178.4 (7)C824—C823—C822—C82153 (4)
C326—N310—C325—N3090.1 (13)C823—C822—C821—C82053 (4)
C326—N310—C325—C327175.6 (8)C822—C821—C820—C81950 (4)
C326—C334—C335—C336179.0 (9)C820—C819—C824—C82348 (5)
C326—C334—C333—C332179.1 (10)C813—C818—C817—C81657 (4)
C321—C322—C323—N3073.4 (16)C818—C813—C814—C81550 (4)
C321—C320—C319—N3072.8 (19)C818—C817—C816—C81557 (4)
N301—C301—C302—C3032 (2)C817—C816—C815—C81455 (4)
C306—N303—C307—N3040.4 (10)C816—C815—C814—C81351 (4)
C306—N303—C307—C309177.3 (6)C814—C813—C818—C81754 (4)
C306—N302—C308—N3043.1 (10)C829—C830—C825—C82656 (4)
C306—N302—C308—C316177.1 (6)C830—C829—C828—C82762 (4)
C306—C303—C304—C305177.3 (10)C830—C825—C826—C82756 (4)
C306—C303—C302—C301178.7 (12)C825—C826—C827—C82858 (4)
C313—C309—C307—N303156.0 (7)C826—C827—C828—C82961 (4)
C313—C309—C307—N30426.2 (10)C828—C829—C830—C82559 (4)
Symmetry codes: (i) x1/2, y+3/2, z1/2; (ii) x, y+2, z+1/2; (iii) x+1/2, y+3/2, z+1/2; (iv) x, y+2, z1/2; (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 = 5047.47Dx = 1.395 Mg m3
Monoclinic, C2/cCu Kα radiation, λ = 1.54184 Å
a = 78.299 (4) ÅCell parameters from 7865 reflections
b = 14.9565 (3) Åθ = 2.6–64.0°
c = 41.6827 (16) ŵ = 19.43 mm1
β = 99.929 (4)°T = 100 K
V = 48083 (3) Å3Block, light yellow
Z = 80.16 × 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 HF26882 reflections with I > 2σ(I)
Arc)Sec VHF Varimax focusing mirrors monochromatorRint = 0.078
Detector resolution: 10 pixels mm-1θmax = 68.3°, θmin = 2.2°
profile data from ω–scansh = 9493
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 = 1118
Tmin = 0.133, Tmax = 0.336l = 5049
151389 measured reflections
Refinement top
Refinement on F2Primary atom site location: dual
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.160H-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 reflectionsΔρmax = 1.72 e Å3
2145 parametersΔρmin = 1.86 e Å3
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
xyzUiso*/UeqOcc. (<1)
I4150.41402 (9)0.5028 (5)0.2429 (2)0.0573 (12)0.4455
I3120.54829 (7)0.1142 (5)0.21324 (17)0.0712 (16)0.484
I3010.89742 (3)0.02477 (11)1.09087 (6)0.0836 (6)0.893 (2)
I3110.60140 (9)0.0318 (5)0.2660 (2)0.077 (2)0.484
I3180.37896 (4)0.60108 (14)0.10105 (5)0.0941 (8)0.903 (2)
I3140.55912 (3)0.96305 (12)0.34065 (6)0.0881 (7)0.8283
I3020.89333 (4)0.10610 (12)0.98774 (6)0.0960 (7)0.893 (2)
I3170.43354 (4)0.50127 (12)0.06622 (6)0.1022 (9)0.903 (2)
I3130.55938 (3)0.96721 (12)0.44593 (5)0.0886 (7)0.8283
I4160.36502 (7)0.6554 (7)0.2449 (2)0.0711 (18)0.4455
I3030.74735 (12)0.4788 (6)0.8974 (3)0.092 (2)0.4984
I3070.73055 (8)0.4908 (3)0.75078 (12)0.0743 (16)0.569 (16)
I3040.69783 (8)0.3365 (9)0.9048 (3)0.0893 (19)0.4984
I3080.72847 (11)0.4155 (4)0.64730 (12)0.0926 (18)0.569 (16)
I3050.71745 (7)0.3881 (4)0.55649 (15)0.0905 (14)0.5582
I3060.77154 (13)0.4821 (6)0.59934 (19)0.110 (2)0.5582
Zn360.57796 (15)0.1458 (8)0.2456 (2)0.057 (3)0.484
Zn390.41036 (7)0.6212 (2)0.07566 (8)0.0742 (12)0.903 (2)
Zn480.39685 (15)0.6462 (7)0.2390 (3)0.0763 (11)0.4455
Zn370.54768 (6)0.9061 (2)0.39059 (10)0.0722 (11)0.8283
Zn320.72865 (10)0.3404 (6)0.8953 (2)0.065 (4)0.4984
Zn310.88435 (6)0.1229 (2)1.04302 (10)0.0797 (11)0.893 (2)
Zn330.74801 (14)0.3655 (8)0.5862 (2)0.085 (3)0.5582
Zn340.71814 (10)0.3963 (5)0.7016 (2)0.064 (2)0.569 (16)
N3270.4600 (3)1.0363 (11)0.3726 (4)0.062 (5)
N3240.5501 (3)0.7647 (11)0.3896 (4)0.082 (6)
N3150.6307 (3)0.5273 (10)0.6904 (4)0.062 (5)
N3360.4101 (3)0.6884 (11)0.0322 (4)0.084 (6)
N3330.3951 (3)0.9274 (10)0.1018 (4)0.077 (7)
N3220.5586 (2)0.4424 (10)0.3657 (4)0.056 (4)
N3170.5897 (3)0.7567 (11)0.7229 (5)0.067 (5)
N3230.5743 (3)0.2142 (11)0.2873 (4)0.081 (6)
N3200.5565 (3)0.4435 (9)0.4225 (3)0.063 (5)
N3260.4574 (4)0.9031 (11)0.3419 (4)0.082 (7)
N3180.5789 (4)0.2356 (11)0.5893 (4)0.075 (6)
N3280.4316 (3)0.9852 (10)0.3475 (4)0.078 (7)
N3350.3871 (3)1.2415 (12)0.0550 (5)0.078 (6)
N3210.5642 (3)0.3102 (9)0.3974 (4)0.061 (5)
N3160.6023 (3)0.4778 (12)0.6658 (4)0.068 (5)
N3320.4022 (3)0.7892 (12)0.0804 (4)0.083 (7)
N3100.7278 (3)0.0687 (12)0.7021 (4)0.068 (5)
N3140.6276 (3)0.3957 (13)0.6587 (4)0.076 (6)
N3250.5236 (3)0.9213 (12)0.3801 (6)0.103 (9)
N3110.7455 (4)0.2962 (11)0.6302 (5)0.093 (8)
N3090.7325 (3)0.1936 (12)0.7357 (4)0.067 (5)
N3190.5645 (3)0.2198 (11)0.5128 (4)0.082 (7)
C3570.5617 (3)0.3108 (12)0.4549 (4)0.057 (5)
C3430.6134 (3)0.5352 (11)0.6837 (5)0.055 (5)
N3300.4094 (3)0.7332 (12)0.2734 (5)0.072 (6)
N3020.7930 (3)0.1109 (14)0.9983 (5)0.083 (6)
N3010.8573 (3)0.1085 (15)1.0366 (5)0.093 (6)
C3880.4296 (4)0.8494 (12)0.3139 (5)0.074 (8)
N3120.7200 (3)0.2588 (14)0.7130 (5)0.080 (6)
C3700.5533 (3)0.5827 (12)0.3918 (5)0.059 (5)
N3340.3960 (3)0.9150 (13)0.0446 (5)0.089 (7)
N3080.7241 (3)0.0573 (12)0.7591 (5)0.074 (6)
C3790.4432 (4)1.0444 (14)0.3655 (5)0.067 (7)
C3650.5760 (4)0.1762 (14)0.3160 (5)0.078 (6)
H3650.5805000.1170990.3185960.094*
C3600.5612 (3)0.3585 (11)0.4232 (4)0.053 (5)
C3640.5715 (4)0.2209 (13)0.3431 (5)0.070 (6)
H3640.5720000.1895860.3630850.083*
C3440.6109 (3)0.4089 (14)0.6541 (5)0.062 (6)
N3070.7293 (3)0.2735 (13)0.8524 (5)0.081 (6)
N3060.7431 (3)0.2546 (13)0.9288 (5)0.080 (5)
C3680.5535 (4)0.7195 (13)0.4178 (7)0.091 (9)
H3680.5551480.7521540.4376090.109*
C3210.7284 (3)0.1863 (13)0.7916 (5)0.067 (6)
C3260.7240 (4)0.0247 (15)0.7297 (5)0.074 (7)
C3490.5887 (3)0.6394 (14)0.6854 (6)0.066 (6)
H3490.5821030.6043930.6685730.079*
C3480.5807 (4)0.7077 (15)0.6973 (5)0.070 (7)
H3480.5690440.7222660.6884510.084*
C3450.6056 (4)0.6167 (14)0.6957 (4)0.063 (6)
C3810.4349 (4)1.1259 (13)0.3750 (6)0.077 (8)
N3310.3990 (3)0.7128 (12)0.1965 (5)0.087 (6)
N3130.6916 (3)0.4144 (12)0.6979 (6)0.081 (5)
C3550.5687 (4)0.1854 (16)0.4877 (4)0.082 (8)
H3550.5728670.1257560.4896160.098*
N3290.4209 (3)1.2762 (15)0.4002 (5)0.075 (6)
C3990.3912 (3)1.0601 (12)0.0672 (5)0.062 (6)
N3040.7688 (3)0.0243 (15)1.0080 (5)0.087 (7)
C3970.3935 (4)0.9634 (12)0.0719 (5)0.076 (8)
C3630.5665 (4)0.3059 (13)0.3413 (5)0.072 (6)
C3620.5562 (4)0.4829 (13)0.3932 (5)0.069 (7)
C3540.5730 (4)0.2784 (14)0.6119 (6)0.072 (7)
H3540.5611860.2702220.6139940.087*
C3270.7369 (3)0.2050 (12)0.6821 (5)0.066 (6)
C3750.4856 (4)0.9509 (16)0.3688 (6)0.082 (8)
C3800.4397 (4)0.9144 (13)0.3358 (5)0.061 (6)
C3530.5831 (4)0.3358 (12)0.6333 (5)0.071 (7)
H3530.5779630.3675820.6488660.085*
N3030.7974 (4)0.0197 (12)1.0302 (5)0.081 (6)
C3320.7208 (4)0.2269 (15)0.7432 (8)0.093 (9)
H3320.7210740.2677570.7607090.111*
C3930.3992 (4)0.7991 (13)0.1364 (5)0.078 (6)
C3080.7760 (4)0.0891 (17)0.9939 (5)0.071 (6)
C4060.4039 (4)0.7787 (14)0.0225 (5)0.083 (7)
C3030.8221 (5)0.072 (2)1.0246 (8)0.108 (8)
O3A0.5417 (4)0.4305 (15)0.6928 (6)0.074 (7)0.6217
C3900.4032 (4)0.7988 (15)0.2858 (5)0.085 (9)
H3900.3910530.8069350.2805470.102*
C3890.4123 (4)0.8602 (15)0.3063 (5)0.073 (7)
H3890.4066140.9086200.3147990.088*
C3720.5484 (4)0.7210 (15)0.3627 (5)0.082 (8)
H3720.5460640.7534580.3427880.099*
C3420.6366 (4)0.4546 (12)0.6776 (4)0.067 (7)
C3060.8028 (4)0.0535 (18)1.0169 (6)0.076 (7)
C3780.4667 (4)0.9678 (16)0.3592 (6)0.080 (8)
C3710.5497 (4)0.6279 (13)0.3613 (6)0.075 (7)
H3710.5483000.5966500.3411540.090*
C3610.5627 (3)0.3539 (12)0.3695 (5)0.063 (6)
C3160.7645 (4)0.1493 (15)0.9724 (6)0.074 (6)
C4040.4086 (4)0.6446 (15)0.0044 (5)0.081 (6)
H4040.4093350.5812160.0042280.097*
C3950.4036 (4)0.6703 (15)0.1700 (5)0.085 (7)
H3950.4076770.6103940.1726510.102*
C3980.4001 (3)0.8283 (13)0.0517 (5)0.067 (6)
C3240.7281 (3)0.1419 (16)0.7612 (5)0.068 (6)
C3250.7324 (3)0.1543 (11)0.7096 (5)0.066 (6)
C3920.3954 (4)0.8436 (15)0.1633 (5)0.092 (7)
H3920.3920730.9048510.1618610.110*
C3870.4365 (4)0.7758 (15)0.3043 (6)0.077 (7)
H3870.4484650.7625670.3112400.093*
C3940.4027 (4)0.7072 (14)0.1415 (5)0.084 (7)
H3940.4045630.6712130.1236610.101*
N3050.7596 (5)0.2609 (17)1.0631 (7)0.102 (8)
C3690.5547 (4)0.6312 (12)0.4190 (5)0.079 (8)
H3690.5564850.6019890.4394940.095*
C3840.4115 (5)1.2152 (14)0.3824 (6)0.093 (10)
H3840.3992801.2238740.3789840.112*
O2A0.5227 (4)0.4677 (14)0.7922 (6)0.077 (7)0.6217
C3670.5646 (4)0.3467 (12)0.3117 (6)0.083 (7)
H3670.5607740.4069040.3092840.100*
C3560.5677 (4)0.2260 (15)0.4572 (5)0.074 (7)
H3560.5711210.1958560.4392620.088*
C3190.7331 (4)0.3160 (17)0.8269 (7)0.092 (9)
H3190.7366090.3765590.8299510.111*
C4030.3883 (4)1.0932 (14)0.0367 (5)0.076 (7)
H4030.3879401.0536910.0187660.091*
C3280.7411 (4)0.2918 (15)0.6842 (6)0.082 (8)
H3280.7407830.3224250.7040180.098*
C3520.5998 (4)0.3476 (13)0.6326 (5)0.065 (6)
C3960.3987 (4)0.8445 (13)0.1054 (6)0.080 (8)
C4020.3859 (5)1.1857 (14)0.0311 (6)0.098 (10)
H4020.3834211.2073030.0093580.117*
C3850.4172 (4)1.1417 (18)0.3685 (6)0.086 (8)
H3850.4094201.1029930.3550420.103*
C3130.7567 (5)0.1389 (18)1.0293 (6)0.089 (9)
H3130.7493810.1044061.0134620.107*
C3220.7236 (4)0.1428 (16)0.8190 (6)0.085 (8)
H3220.7196180.0827550.8173420.102*
C3860.4260 (5)0.7192 (16)0.2841 (6)0.083 (8)
H3860.4309430.6659940.2773120.100*
C3340.7230 (4)0.0742 (14)0.7250 (7)0.078 (7)
C4010.3899 (4)1.2097 (16)0.0855 (7)0.084 (8)
H4010.3907751.2509140.1030180.100*
C3730.5138 (4)0.9712 (17)0.4022 (7)0.085 (8)
H3730.5199800.9935190.4222450.102*
C3390.6567 (4)0.4447 (15)0.6839 (6)0.072 (6)
C3460.6146 (3)0.6699 (16)0.7189 (6)0.075 (7)
H3460.6266930.6603580.7257670.090*
C3760.4947 (6)0.898 (2)0.3510 (8)0.121 (13)
H3760.4884880.8664810.3327410.145*
C5A0.5234 (3)0.2915 (13)0.7324 (6)0.064 (7)0.6217
C3740.4952 (5)0.9867 (17)0.3940 (7)0.099 (10)
H3740.4898211.0243720.4077550.119*
C3090.7739 (5)0.113 (2)1.0378 (7)0.095 (9)
C4050.4061 (4)0.6880 (14)0.0238 (5)0.083 (7)
H4050.4058140.6557600.0433220.099*
C7A0.5319 (4)0.4522 (14)0.7421 (6)0.060 (7)0.6217
C3580.5566 (4)0.3493 (13)0.4811 (5)0.088 (9)
H3580.5519680.4081390.4798790.106*
C3910.3964 (4)0.7976 (15)0.1926 (5)0.095 (7)
H3910.3950510.8314310.2113000.114*
C3290.7460 (4)0.3394 (15)0.6580 (6)0.083 (8)
H3290.7495040.4001990.6603270.100*
C4A0.5346 (3)0.3546 (14)0.7493 (6)0.054 (7)0.6217
C3230.7248 (4)0.1881 (15)0.8478 (6)0.094 (10)
H3230.7222170.1559160.8660580.113*
C3A0.5484 (3)0.3270 (13)0.7726 (6)0.048 (6)0.6217
H3A0.5556150.3705210.7848980.057*0.6217
C4080.4075 (5)0.7721 (15)0.0324 (5)0.108 (8)
H4080.4078480.8026230.0523010.129*
C3470.6062 (5)0.7395 (17)0.7330 (7)0.091 (9)
H3470.6126180.7742670.7500570.109*
C3660.5684 (5)0.3004 (15)0.2856 (6)0.095 (7)
H3660.5667890.3297070.2650560.114*
O1A0.4955 (3)0.2565 (14)0.6998 (5)0.073 (7)0.6217
H1A0.4999310.2057420.6988760.109*0.6217
C4000.3917 (5)1.1200 (14)0.0924 (7)0.115 (13)
H4000.3932771.0996860.1143500.138*
C3360.7204 (5)0.2046 (18)0.6895 (7)0.104 (11)
H3360.7200510.2293480.6683750.125*
C3300.7418 (6)0.2124 (17)0.6267 (6)0.139 (17)
H3300.7423400.1842200.6064530.166*
C3590.5584 (4)0.3008 (14)0.5094 (5)0.094 (10)
H3590.5548420.3280900.5277900.113*
C3180.7369 (4)0.2046 (17)0.9504 (6)0.088 (7)
H3180.7248720.2064610.9512970.105*
C3350.7214 (5)0.1134 (16)0.6925 (8)0.105 (11)
H3350.7211180.0764050.6738270.126*
C3170.7475 (4)0.1503 (18)0.9715 (6)0.085 (7)
H3170.7426040.1125090.9858080.101*
C3310.7368 (5)0.1600 (15)0.6529 (6)0.097 (10)
H3310.7336920.0987530.6502920.116*
C1A0.5408 (4)0.1745 (15)0.7613 (7)0.067 (8)0.6217
H1AA0.5427820.1125770.7654740.081*0.6217
C12A0.5360 (4)0.4899 (15)0.7136 (6)0.065 (8)0.6217
C3070.7808 (5)0.0293 (16)1.0259 (6)0.086 (9)
C3820.4453 (4)1.1892 (17)0.3939 (8)0.098 (9)
H3820.4575921.1832820.3979960.117*
C3330.7212 (5)0.1330 (17)0.7499 (7)0.101 (10)
H3330.7203340.1115000.7709570.122*
C3200.7324 (5)0.2812 (17)0.7967 (7)0.101 (10)
H3200.7343870.3178750.7791250.121*
C6A0.5267 (4)0.2014 (14)0.7386 (7)0.071 (9)0.6217
H6A0.5191600.1577710.7271470.086*0.6217
C3120.7495 (6)0.2116 (18)1.0425 (8)0.119 (14)
H3120.7375350.2251001.0365120.143*
C3770.5126 (5)0.8869 (18)0.3583 (7)0.095 (9)
H3770.5172960.8466790.3444400.114*
C3010.8503 (5)0.048 (2)1.0536 (9)0.124 (10)
H3010.8577410.0176701.0706520.148*
C3830.4371 (7)1.2629 (17)0.4070 (7)0.123 (16)
H3830.4440471.3033480.4213000.147*
C3400.6641 (5)0.384 (3)0.6667 (9)0.126 (14)
H3400.6574170.3490970.6499550.151*
C3500.5953 (5)0.248 (2)0.5868 (9)0.125 (14)
H3500.5995200.2196040.5694090.150*
C4070.4043 (5)0.8240 (14)0.0060 (5)0.107 (8)
H4070.4025170.8867570.0077800.129*
C3040.8299 (5)0.137 (3)1.0071 (9)0.133 (10)
H3040.8229190.1736130.9913920.160*
C8A0.5262 (4)0.5085 (14)0.7645 (6)0.069 (8)0.6217
C11A0.5341 (4)0.5813 (15)0.7079 (7)0.075 (9)0.6217
H11A0.5368330.6059330.6884100.090*0.6217
C3140.7604 (5)0.256 (3)0.9293 (11)0.17 (2)
H3140.7649290.2910220.9138420.209*
C3100.7837 (5)0.164 (2)1.0623 (10)0.130 (15)
H3100.7953410.1469841.0705880.156*
C3370.6844 (5)0.473 (3)0.7147 (12)0.18 (2)
H3370.6913600.5073780.7310950.216*
C3380.6668 (4)0.485 (2)0.7088 (9)0.125 (14)
H3380.6616560.5226030.7228180.150*
C3050.8491 (5)0.149 (2)1.0133 (9)0.127 (10)
H3050.8547220.1866400.9999030.152*
C2A0.5520 (4)0.2368 (14)0.7781 (7)0.064 (8)0.6217
H2A0.5618960.2182690.7930880.077*0.6217
C3510.6070 (5)0.301 (2)0.6084 (9)0.122 (13)
H3510.6189200.3058840.6068400.146*
C3150.7712 (5)0.208 (2)0.9513 (8)0.128 (14)
H3150.7834330.2130940.9525650.153*
C3110.7766 (7)0.242 (2)1.0754 (9)0.125 (14)
H3110.7833520.2782851.0915300.150*
C3020.8328 (5)0.026 (2)1.0478 (9)0.129 (10)
H3020.8284590.0204171.0598820.155*
C9A0.5242 (4)0.5998 (14)0.7585 (7)0.077 (10)0.6217
H9A0.5200440.6371140.7738980.093*0.6217
C14A0.5156 (6)0.524 (2)0.8144 (9)0.089 (13)0.6217
H14A0.5057340.5579370.8024330.133*0.6217
H14B0.5244650.5663620.8247370.133*0.6217
H14C0.5116250.4876540.8311590.133*0.6217
C10A0.5282 (4)0.6370 (16)0.7302 (7)0.090 (11)0.6217
H10A0.5270150.6994030.7262840.108*0.6217
C3410.6831 (5)0.373 (3)0.6750 (11)0.155 (19)
H3410.6888600.3333220.6625750.186*
C15A0.5465 (6)0.469 (3)0.6639 (9)0.090 (13)0.6217
H15A0.5412880.4338510.6448520.135*0.6217
H15B0.5591800.4677900.6658050.135*0.6217
H15C0.5423940.5306180.6614660.135*0.6217
C13A0.5087 (4)0.3214 (17)0.7069 (8)0.076 (10)0.6217
H13A0.5037590.3770350.7142350.091*0.6217
H13B0.5132640.3353390.6866580.091*0.6217
I3150.41068 (16)0.5046 (5)0.2360 (2)0.138 (5)0.5167
Zn380.39542 (14)0.6514 (6)0.2390 (2)0.0763 (11)0.5167
I3160.36348 (14)0.6688 (9)0.2424 (3)0.152 (5)0.5167
I3090.58033 (5)0.00991 (11)0.55484 (4)0.1479 (13)
Zn350.56384 (6)0.15391 (19)0.55617 (7)0.0863 (12)
I3100.53280 (4)0.1638 (2)0.56630 (5)0.1356 (11)
I4030.74198 (19)0.4848 (7)0.8941 (3)0.175 (6)0.5016
Zn420.72716 (17)0.3349 (7)0.8957 (2)0.127 (9)0.5016
I4040.69635 (15)0.3161 (12)0.9041 (4)0.168 (6)0.5016
I5150.3952 (7)0.508 (4)0.2314 (14)0.080*0.0378
I5160.3607 (7)0.706 (4)0.2311 (15)0.080*0.0378
Zn580.3838 (16)0.665 (7)0.2401 (7)0.080*0.0378
I4070.7285 (2)0.4779 (9)0.7651 (7)0.228 (9)0.431 (16)
Zn440.71775 (18)0.3985 (8)0.7120 (6)0.174 (12)0.431 (16)
I4080.72903 (18)0.4292 (9)0.6594 (6)0.211 (7)0.431 (16)
I4050.7762 (3)0.4697 (11)0.6083 (5)0.217 (9)0.3527
Zn430.7507 (2)0.3690 (13)0.5892 (4)0.136 (7)0.3527
I4060.7205 (2)0.4130 (8)0.5615 (3)0.209 (8)0.3527
I5050.7917 (3)0.4393 (14)0.6388 (5)0.080*0.089
I5060.7412 (3)0.4595 (14)0.5702 (5)0.080*0.089
Zn530.7659 (6)0.374 (3)0.6051 (11)0.080*0.089
I4180.3915 (3)0.5924 (13)0.1024 (5)0.080*0.097 (2)
I4170.4470 (3)0.5181 (14)0.0573 (5)0.080*0.097 (2)
Zn490.4208 (6)0.621 (3)0.0754 (11)0.080*0.097 (2)
I4010.8937 (2)0.0414 (12)1.1132 (4)0.080*0.107 (2)
Zn410.8830 (2)0.119 (2)1.0600 (5)0.080*0.107 (2)
I4020.8959 (2)0.0779 (12)1.0099 (4)0.080*0.107 (2)
I4110.6014 (2)0.0213 (7)0.2646 (3)0.177 (6)0.4629
Zn460.57904 (19)0.1423 (8)0.2471 (2)0.119 (6)0.4629
I4120.54915 (15)0.1064 (7)0.2167 (3)0.157 (5)0.4629
I5110.6071 (10)0.037 (5)0.2753 (14)0.080*0.0531
I5120.5498 (6)0.115 (4)0.2276 (11)0.080*0.0531
Zn560.580 (2)0.130 (7)0.251 (2)0.080*0.0531
I4140.5537 (4)0.9114 (19)0.3199 (6)0.193 (19)0.0777
Zn470.5473 (2)0.9026 (12)0.3782 (6)0.0722 (11)0.0777
I4130.5690 (3)0.9863 (16)0.4189 (6)0.092 (8)0.0777
Zn570.5501 (4)0.899 (2)0.3644 (10)0.080*0.094
I5140.5623 (3)0.9112 (14)0.3135 (5)0.080*0.094
I5130.5598 (3)0.9838 (15)0.4146 (6)0.080*0.094
C4B0.6770 (12)0.269 (5)0.588 (3)0.080*0.1126
C5B0.6594 (12)0.280 (5)0.577 (3)0.080*0.1126
C2B0.6814 (14)0.426 (6)0.583 (4)0.080*0.1126
H2B0.6889480.4761680.5847650.096*0.1126
C6B0.6527 (12)0.364 (6)0.569 (4)0.080*0.1126
H6B0.6406630.3715660.5616080.096*0.1126
C3B0.6881 (12)0.342 (7)0.591 (4)0.080*0.1126
H3B0.7001830.3338730.5990830.096*0.1126
C1B0.6638 (15)0.437 (5)0.572 (4)0.080*0.1126
H1B0.6593000.4949740.5660160.096*0.1126
C7B0.6827 (11)0.174 (5)0.596 (3)0.080*0.1126
C10B0.6982 (17)0.009 (6)0.611 (3)0.080*0.1126
H10B0.7034830.0479720.6157660.096*0.1126
C13B0.6478 (17)0.199 (7)0.574 (4)0.080*0.1126
H13C0.6540680.1463620.5674570.096*0.1126
H13D0.6443750.1850410.5953830.096*0.1126
C9B0.6994 (14)0.049 (7)0.581 (3)0.080*0.1126
H9B0.7054440.0209400.5660890.096*0.1126
C12B0.6815 (12)0.133 (7)0.625 (2)0.080*0.1126
C11B0.6893 (16)0.051 (7)0.632 (2)0.080*0.1126
H11B0.6886700.0229310.6526700.096*0.1126
O1B0.6326 (14)0.215 (9)0.550 (3)0.080*0.1126
H1BA0.6293070.1665470.5409390.120*0.1126
O3B0.6725 (15)0.179 (7)0.645 (3)0.080*0.1126
O2B0.6915 (15)0.181 (8)0.546 (2)0.080*0.1126
C8B0.6916 (13)0.132 (7)0.5737 (19)0.080*0.1126
C8020.5212 (6)0.243 (4)0.3502 (10)0.104 (15)0.3985
H80A0.5264300.2133950.3330010.124*0.3985
H80B0.5263750.3037830.3536040.124*0.3985
C8030.5254 (6)0.189 (3)0.3820 (12)0.106 (15)0.3985
H80C0.5381450.1877420.3893880.127*0.3985
H80D0.5212920.1271620.3780990.127*0.3985
C8040.5167 (7)0.232 (4)0.4087 (9)0.111 (15)0.3985
H80E0.5216420.2921740.4140860.133*0.3985
H80F0.5190100.1949450.4286490.133*0.3985
C8050.4969 (6)0.240 (4)0.3971 (11)0.112 (15)0.3985
H80G0.4918740.1793630.3932020.134*0.3985
H80H0.4915800.2687110.4143160.134*0.3985
C8060.4929 (6)0.295 (4)0.3656 (13)0.117 (16)0.3985
H80I0.4973100.3568530.3697850.141*0.3985
H80J0.4801930.2982910.3582730.141*0.3985
C8010.5015 (6)0.252 (4)0.3389 (9)0.109 (15)0.3985
H80K0.4964490.1917010.3336420.131*0.3985
H80L0.4991370.2885780.3188520.131*0.3985
C8240.3558 (7)0.336 (3)0.1237 (8)0.082 (13)0.3505
H82A0.3646490.3527300.1104020.099*0.3505
H82B0.3454230.3143130.1086810.099*0.3505
C8190.3629 (8)0.260 (3)0.1472 (12)0.103 (15)0.3505
H81A0.3666000.2096700.1347780.123*0.3505
H81B0.3536960.2390190.1588390.123*0.3505
C8200.3785 (7)0.294 (4)0.1721 (13)0.108 (16)0.3505
H82C0.3826130.2448940.1876030.129*0.3505
H82D0.3880790.3102640.1606540.129*0.3505
C8210.3735 (8)0.375 (4)0.1911 (9)0.101 (15)0.3505
H82E0.3648200.3565550.2045390.121*0.3505
H82F0.3838650.3970690.2059490.121*0.3505
C8220.3659 (8)0.451 (3)0.1682 (12)0.103 (15)0.3505
H82G0.3751900.4761000.1574910.123*0.3505
H82H0.3616860.4989850.1810960.123*0.3505
C8230.3509 (7)0.419 (4)0.1419 (12)0.098 (15)0.3505
H82I0.3475330.4677470.1261570.118*0.3505
H82J0.3408120.4044290.1523230.118*0.3505
C15B0.668 (3)0.131 (13)0.672 (4)0.080*0.1126
H15D0.6752490.1524240.6925900.120*0.1126
H15E0.6703420.0667470.6698700.120*0.1126
H15F0.6558460.1397160.6734850.120*0.1126
C8180.5007 (5)0.856 (3)0.5191 (15)0.080*0.3709
H81C0.4888380.8708540.5078630.096*0.3709
H81D0.5007450.8589800.5428900.096*0.3709
C8170.5135 (5)0.925 (2)0.5099 (14)0.080*0.3709
H81E0.5108270.9845910.5183740.096*0.3709
H81F0.5120400.9294240.4859230.096*0.3709
C8160.5324 (5)0.900 (3)0.5238 (14)0.080*0.3709
H81G0.5341980.9023530.5479000.096*0.3709
H81H0.5402870.9445710.5163730.096*0.3709
C8150.5366 (5)0.806 (3)0.5125 (14)0.080*0.3709
H81I0.5487870.7907080.5218370.096*0.3709
H81J0.5353890.8048230.4885010.096*0.3709
C8140.5242 (6)0.737 (2)0.5239 (14)0.080*0.3709
H81K0.5269520.6769790.5165360.096*0.3709
H81L0.5258970.7371410.5479470.096*0.3709
C8130.5053 (5)0.760 (3)0.5099 (14)0.080*0.3709
H81M0.4975210.7174860.5184380.096*0.3709
H81N0.5033310.7547260.4859350.096*0.3709
C8100.7058 (9)0.402 (4)0.8468 (12)0.110 (17)0.3245
H81O0.7166640.4252620.8598210.132*0.3245
H81P0.6975820.3901340.8618800.132*0.3245
C8110.6981 (8)0.473 (3)0.8218 (14)0.096 (16)0.3245
H81Q0.6943400.5249460.8334540.116*0.3245
H81R0.7071040.4930300.8095450.116*0.3245
C8120.6825 (6)0.436 (4)0.7979 (12)0.083 (15)0.3245
H81S0.6784910.4824430.7812490.100*0.3245
H81T0.6728870.4235260.8097820.100*0.3245
C8070.6871 (7)0.351 (4)0.7809 (11)0.091 (15)0.3245
H80M0.6765840.3270700.7668360.110*0.3245
H80N0.6957060.3649550.7667450.110*0.3245
C8080.6946 (8)0.279 (3)0.8056 (15)0.102 (16)0.3245
H80O0.6853480.2567470.8170060.123*0.3245
H80P0.6986730.2274890.7938340.123*0.3245
C8090.7098 (7)0.313 (4)0.8308 (15)0.106 (17)0.3245
H80Q0.7199710.3220570.8201060.127*0.3245
H80R0.7128050.2676620.8480220.127*0.3245
C14B0.706 (2)0.171 (14)0.530 (4)0.080*0.1126
H14D0.7168310.1678120.5466800.120*0.1126
H14E0.7070000.2229190.5160700.120*0.1126
H14F0.7051260.1164540.5170940.120*0.1126
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
I4150.100 (3)0.034 (2)0.041 (3)0.0057 (19)0.020 (2)0.0052 (16)
I3120.086 (3)0.066 (3)0.073 (3)0.030 (2)0.044 (2)0.028 (3)
I3010.1125 (16)0.0418 (8)0.0962 (14)0.0026 (9)0.0171 (11)0.0129 (8)
I3110.136 (6)0.035 (3)0.072 (5)0.027 (3)0.046 (3)0.013 (3)
I3180.147 (2)0.0700 (12)0.0699 (11)0.0231 (12)0.0303 (12)0.0207 (9)
I3140.135 (2)0.0376 (9)0.1000 (15)0.0105 (10)0.0433 (13)0.0016 (9)
I3020.157 (2)0.0486 (10)0.0890 (15)0.0008 (11)0.0390 (14)0.0081 (9)
I3170.180 (3)0.0425 (9)0.0910 (14)0.0113 (12)0.0426 (15)0.0131 (9)
I3130.1285 (19)0.0452 (9)0.0848 (14)0.0036 (10)0.0022 (13)0.0301 (9)
I4160.060 (3)0.080 (4)0.074 (4)0.010 (2)0.014 (2)0.016 (3)
I3030.122 (4)0.057 (4)0.099 (5)0.004 (2)0.027 (3)0.009 (3)
I3070.080 (3)0.0490 (18)0.094 (3)0.0044 (15)0.0146 (18)0.0068 (17)
I3040.074 (3)0.117 (4)0.078 (4)0.020 (3)0.016 (3)0.018 (3)
I3080.136 (4)0.071 (3)0.079 (3)0.013 (2)0.042 (2)0.0043 (19)
I3050.128 (3)0.070 (3)0.079 (3)0.023 (2)0.035 (2)0.010 (2)
I3060.192 (5)0.059 (3)0.088 (3)0.023 (3)0.050 (3)0.011 (2)
Zn360.086 (6)0.035 (6)0.058 (7)0.003 (4)0.038 (5)0.005 (5)
Zn390.151 (4)0.0311 (14)0.0475 (17)0.006 (2)0.038 (2)0.0053 (12)
Zn480.137 (4)0.0398 (18)0.0556 (18)0.011 (2)0.0254 (19)0.0040 (13)
Zn370.123 (3)0.0270 (14)0.065 (2)0.0008 (16)0.012 (2)0.0073 (15)
Zn320.068 (5)0.072 (9)0.056 (8)0.020 (5)0.015 (5)0.011 (6)
Zn310.121 (3)0.0357 (16)0.084 (3)0.0018 (18)0.024 (2)0.0052 (17)
Zn330.150 (7)0.046 (7)0.062 (5)0.007 (5)0.025 (6)0.002 (4)
Zn340.077 (5)0.044 (4)0.075 (4)0.000 (3)0.021 (3)0.002 (3)
N3270.098 (15)0.044 (9)0.050 (10)0.010 (9)0.028 (10)0.006 (7)
N3240.15 (2)0.037 (9)0.057 (11)0.012 (11)0.012 (12)0.014 (8)
N3150.125 (18)0.032 (8)0.032 (8)0.008 (9)0.019 (9)0.001 (6)
N3360.179 (18)0.039 (7)0.041 (7)0.013 (9)0.040 (10)0.014 (6)
N3330.19 (2)0.026 (8)0.027 (7)0.003 (10)0.047 (10)0.004 (6)
N3220.105 (14)0.032 (6)0.034 (6)0.000 (7)0.019 (8)0.001 (5)
N3170.116 (17)0.033 (9)0.058 (11)0.001 (10)0.034 (11)0.004 (8)
N3230.177 (18)0.036 (7)0.039 (7)0.011 (9)0.042 (9)0.008 (6)
N3200.145 (16)0.020 (5)0.031 (6)0.005 (7)0.033 (8)0.012 (5)
N3260.19 (3)0.028 (8)0.030 (8)0.007 (12)0.028 (12)0.005 (6)
N3180.15 (2)0.038 (9)0.033 (8)0.001 (11)0.013 (11)0.011 (7)
N3280.18 (2)0.025 (8)0.032 (8)0.000 (10)0.028 (10)0.001 (6)
N3350.110 (17)0.045 (10)0.080 (14)0.001 (10)0.022 (12)0.009 (10)
N3210.130 (16)0.021 (6)0.036 (6)0.003 (7)0.025 (8)0.006 (5)
N3160.110 (16)0.050 (10)0.050 (10)0.013 (10)0.026 (10)0.020 (8)
N3320.16 (2)0.044 (10)0.055 (11)0.035 (11)0.051 (12)0.023 (8)
N3100.116 (16)0.053 (10)0.040 (9)0.002 (10)0.026 (9)0.003 (8)
N3140.112 (18)0.065 (12)0.051 (10)0.013 (12)0.016 (11)0.020 (9)
N3250.17 (3)0.030 (9)0.093 (16)0.030 (12)0.033 (16)0.009 (10)
N3110.20 (3)0.027 (9)0.057 (11)0.016 (12)0.049 (14)0.003 (8)
N3090.107 (16)0.046 (10)0.050 (10)0.004 (9)0.021 (10)0.013 (8)
N3190.18 (2)0.029 (8)0.037 (9)0.011 (11)0.022 (11)0.011 (7)
C3570.103 (17)0.031 (9)0.037 (9)0.002 (10)0.012 (10)0.005 (7)
C3430.100 (18)0.021 (8)0.044 (10)0.009 (10)0.013 (11)0.007 (7)
N3300.105 (17)0.038 (10)0.079 (13)0.006 (10)0.028 (12)0.021 (9)
N3020.13 (2)0.060 (12)0.065 (13)0.000 (13)0.018 (13)0.009 (10)
N3010.146 (15)0.073 (12)0.061 (11)0.003 (11)0.024 (10)0.017 (9)
C3880.16 (3)0.023 (9)0.041 (11)0.007 (12)0.018 (14)0.003 (8)
N3120.116 (18)0.063 (13)0.060 (12)0.007 (12)0.012 (12)0.002 (10)
C3700.102 (17)0.029 (9)0.047 (11)0.003 (10)0.018 (11)0.013 (8)
N3340.15 (2)0.047 (11)0.074 (13)0.014 (12)0.035 (13)0.019 (10)
N3080.104 (16)0.043 (10)0.078 (13)0.013 (10)0.025 (11)0.023 (9)
C3790.12 (2)0.040 (11)0.041 (11)0.017 (12)0.026 (12)0.001 (9)
C3650.157 (19)0.038 (9)0.049 (8)0.001 (10)0.043 (10)0.003 (6)
C3600.100 (15)0.027 (6)0.035 (7)0.006 (7)0.020 (9)0.001 (5)
C3640.144 (18)0.039 (7)0.034 (8)0.004 (9)0.039 (10)0.010 (6)
C3440.087 (17)0.048 (12)0.049 (11)0.006 (11)0.008 (11)0.008 (9)
N3070.131 (19)0.059 (12)0.057 (11)0.020 (12)0.024 (12)0.009 (9)
N3060.116 (13)0.060 (11)0.069 (11)0.009 (10)0.028 (11)0.014 (8)
C3680.16 (3)0.022 (10)0.081 (17)0.008 (13)0.004 (17)0.004 (10)
C3210.108 (19)0.039 (10)0.056 (12)0.015 (11)0.021 (12)0.021 (9)
C3260.12 (2)0.049 (12)0.047 (12)0.002 (13)0.008 (12)0.012 (10)
C3490.093 (19)0.048 (12)0.058 (13)0.003 (12)0.015 (12)0.013 (10)
C3480.12 (2)0.056 (13)0.037 (10)0.005 (13)0.025 (12)0.021 (9)
C3450.12 (2)0.047 (11)0.025 (8)0.005 (12)0.017 (10)0.013 (8)
C3810.15 (3)0.021 (9)0.072 (15)0.016 (12)0.037 (16)0.009 (9)
N3310.168 (18)0.045 (7)0.054 (9)0.017 (10)0.040 (10)0.022 (7)
N3130.100 (13)0.039 (9)0.101 (15)0.007 (9)0.008 (10)0.001 (9)
C3550.17 (3)0.059 (13)0.026 (9)0.001 (15)0.038 (12)0.011 (9)
N3290.117 (19)0.062 (13)0.054 (11)0.003 (13)0.033 (13)0.001 (9)
C3990.113 (19)0.026 (9)0.050 (11)0.005 (10)0.022 (11)0.001 (8)
N3040.13 (2)0.078 (14)0.058 (12)0.012 (13)0.027 (12)0.014 (11)
C3970.15 (2)0.023 (9)0.060 (13)0.007 (11)0.040 (14)0.003 (9)
C3630.135 (18)0.036 (7)0.054 (9)0.003 (9)0.038 (10)0.008 (7)
C3620.14 (2)0.039 (8)0.035 (7)0.006 (10)0.024 (9)0.001 (6)
C3540.11 (2)0.047 (12)0.063 (14)0.006 (12)0.036 (13)0.003 (10)
C3270.12 (2)0.026 (9)0.047 (11)0.011 (10)0.018 (12)0.005 (8)
C3750.13 (3)0.056 (14)0.064 (14)0.015 (15)0.040 (15)0.031 (12)
C3800.105 (19)0.039 (11)0.039 (10)0.004 (11)0.015 (11)0.008 (8)
C3530.15 (3)0.027 (9)0.042 (11)0.004 (12)0.030 (13)0.022 (8)
N3030.13 (2)0.034 (10)0.089 (15)0.005 (11)0.040 (14)0.007 (9)
C3320.11 (2)0.038 (12)0.13 (3)0.001 (13)0.012 (18)0.036 (15)
C3930.17 (2)0.033 (8)0.043 (9)0.012 (10)0.044 (11)0.005 (7)
C3080.088 (18)0.076 (16)0.053 (13)0.006 (13)0.020 (12)0.008 (11)
C4060.19 (2)0.038 (7)0.031 (8)0.020 (11)0.039 (11)0.015 (6)
C3030.126 (16)0.103 (18)0.093 (16)0.005 (14)0.016 (13)0.056 (14)
O3A0.095 (17)0.050 (13)0.082 (16)0.005 (12)0.028 (13)0.023 (12)
C3900.16 (3)0.046 (12)0.042 (11)0.016 (14)0.002 (14)0.007 (10)
C3890.12 (2)0.046 (12)0.043 (11)0.003 (13)0.006 (13)0.008 (9)
C3720.17 (3)0.048 (12)0.028 (9)0.010 (14)0.021 (12)0.010 (9)
C3420.14 (2)0.027 (9)0.033 (9)0.008 (11)0.002 (11)0.008 (7)
C3060.093 (19)0.071 (16)0.065 (14)0.008 (14)0.019 (13)0.007 (12)
C3780.14 (3)0.058 (14)0.056 (13)0.025 (15)0.045 (15)0.015 (11)
C3710.12 (2)0.027 (10)0.080 (16)0.011 (11)0.025 (14)0.009 (10)
C3610.119 (18)0.033 (7)0.042 (8)0.002 (9)0.028 (10)0.001 (6)
C3160.121 (14)0.053 (12)0.056 (12)0.008 (11)0.036 (11)0.014 (9)
C4040.15 (2)0.050 (9)0.044 (8)0.014 (11)0.033 (11)0.009 (6)
C3950.17 (2)0.045 (9)0.049 (9)0.004 (11)0.032 (11)0.009 (7)
C3980.109 (19)0.038 (11)0.061 (13)0.013 (11)0.032 (12)0.021 (10)
C3240.080 (16)0.070 (15)0.054 (12)0.024 (12)0.015 (11)0.005 (11)
C3250.12 (2)0.016 (8)0.062 (13)0.006 (10)0.030 (13)0.013 (8)
C3920.20 (2)0.038 (9)0.052 (9)0.016 (11)0.053 (12)0.011 (7)
C3870.11 (2)0.045 (12)0.084 (17)0.006 (12)0.034 (15)0.005 (11)
C3940.17 (2)0.037 (8)0.052 (9)0.001 (11)0.032 (11)0.006 (7)
N3050.16 (3)0.080 (17)0.080 (16)0.018 (18)0.055 (17)0.016 (14)
C3690.18 (3)0.024 (9)0.035 (10)0.007 (12)0.026 (13)0.007 (8)
C3840.19 (3)0.037 (12)0.059 (14)0.011 (15)0.030 (16)0.025 (10)
O2A0.12 (2)0.036 (11)0.073 (15)0.015 (12)0.012 (14)0.020 (11)
C3670.17 (2)0.019 (7)0.068 (10)0.007 (10)0.046 (11)0.001 (6)
C3560.13 (2)0.051 (12)0.037 (10)0.012 (13)0.020 (12)0.005 (9)
C3190.15 (3)0.048 (13)0.088 (19)0.001 (15)0.040 (18)0.009 (13)
C4030.14 (2)0.040 (11)0.052 (12)0.003 (12)0.020 (13)0.013 (9)
C3280.13 (2)0.040 (12)0.073 (15)0.009 (13)0.025 (15)0.014 (11)
C3520.10 (2)0.034 (10)0.056 (12)0.004 (11)0.014 (12)0.013 (9)
C3960.16 (3)0.032 (10)0.062 (13)0.032 (13)0.048 (15)0.019 (9)
C4020.20 (3)0.031 (11)0.060 (14)0.001 (15)0.031 (17)0.019 (10)
C3850.13 (3)0.077 (18)0.045 (12)0.012 (17)0.003 (14)0.005 (11)
C3130.15 (3)0.069 (16)0.051 (13)0.025 (17)0.024 (15)0.009 (11)
C3220.14 (3)0.051 (13)0.061 (14)0.011 (14)0.015 (15)0.007 (11)
C3860.15 (3)0.047 (13)0.058 (14)0.009 (15)0.038 (16)0.024 (11)
C3340.11 (2)0.033 (11)0.088 (17)0.013 (11)0.012 (15)0.017 (11)
C4010.11 (2)0.049 (13)0.093 (19)0.007 (13)0.025 (16)0.012 (13)
C3730.10 (2)0.065 (16)0.090 (19)0.002 (15)0.032 (16)0.009 (14)
C3390.103 (15)0.051 (12)0.063 (12)0.007 (10)0.015 (10)0.006 (9)
C3460.083 (17)0.061 (14)0.083 (16)0.003 (12)0.022 (13)0.031 (12)
C3760.20 (4)0.09 (2)0.09 (2)0.02 (2)0.08 (3)0.038 (18)
C5A0.11 (2)0.024 (12)0.065 (16)0.010 (13)0.048 (15)0.009 (11)
C3740.16 (3)0.054 (15)0.083 (19)0.013 (17)0.021 (19)0.023 (13)
C3090.13 (3)0.078 (19)0.082 (19)0.016 (18)0.042 (18)0.035 (15)
C4050.17 (2)0.041 (8)0.040 (8)0.013 (11)0.037 (11)0.003 (7)
C7A0.088 (18)0.030 (13)0.062 (15)0.003 (13)0.016 (14)0.002 (12)
C3580.19 (3)0.027 (10)0.054 (13)0.002 (13)0.043 (16)0.009 (9)
C3910.21 (2)0.049 (8)0.032 (8)0.017 (11)0.044 (11)0.023 (7)
C3290.15 (3)0.042 (12)0.061 (14)0.000 (14)0.032 (15)0.011 (10)
C4A0.091 (18)0.027 (12)0.049 (14)0.006 (12)0.029 (13)0.006 (11)
C3230.18 (3)0.041 (12)0.065 (15)0.008 (15)0.046 (17)0.008 (11)
C3A0.083 (19)0.028 (12)0.038 (13)0.009 (12)0.027 (13)0.008 (10)
C4080.25 (2)0.044 (8)0.032 (9)0.002 (12)0.046 (13)0.015 (7)
C3470.16 (3)0.055 (15)0.068 (16)0.019 (17)0.048 (19)0.028 (12)
C3660.20 (2)0.041 (8)0.056 (10)0.003 (11)0.046 (13)0.001 (7)
O1A0.13 (2)0.044 (12)0.056 (13)0.023 (13)0.041 (14)0.030 (10)
C4000.26 (4)0.027 (11)0.066 (16)0.000 (17)0.05 (2)0.003 (10)
C3360.18 (3)0.053 (15)0.080 (19)0.005 (18)0.03 (2)0.001 (14)
C3300.33 (5)0.041 (13)0.058 (15)0.02 (2)0.07 (2)0.024 (12)
C3590.21 (3)0.035 (11)0.047 (12)0.001 (15)0.054 (16)0.010 (9)
C3180.125 (16)0.063 (13)0.080 (14)0.010 (11)0.030 (12)0.024 (11)
C3350.19 (3)0.038 (12)0.10 (2)0.003 (16)0.08 (2)0.010 (13)
C3170.118 (14)0.069 (14)0.071 (14)0.006 (11)0.030 (12)0.023 (11)
C3310.21 (3)0.035 (11)0.053 (13)0.016 (15)0.049 (17)0.017 (10)
C1A0.12 (2)0.029 (13)0.062 (17)0.015 (15)0.050 (16)0.018 (12)
C12A0.078 (18)0.043 (14)0.071 (17)0.005 (14)0.010 (15)0.021 (13)
C3070.16 (3)0.049 (13)0.059 (14)0.006 (17)0.039 (17)0.003 (11)
C3820.12 (3)0.048 (14)0.12 (2)0.004 (15)0.018 (19)0.015 (15)
C3330.18 (3)0.050 (14)0.072 (17)0.016 (17)0.020 (18)0.002 (12)
C3200.17 (3)0.050 (14)0.078 (18)0.022 (17)0.020 (19)0.008 (13)
C6A0.14 (2)0.029 (14)0.056 (16)0.014 (16)0.044 (17)0.000 (12)
C3120.24 (5)0.043 (14)0.081 (19)0.02 (2)0.06 (2)0.016 (14)
C3770.12 (3)0.064 (17)0.11 (2)0.003 (17)0.03 (2)0.021 (16)
C3010.133 (16)0.119 (18)0.111 (18)0.006 (15)0.001 (14)0.071 (15)
C3830.27 (5)0.043 (14)0.068 (18)0.04 (2)0.07 (3)0.035 (13)
C3400.106 (15)0.14 (3)0.13 (2)0.012 (17)0.002 (15)0.08 (2)
C3500.15 (3)0.11 (3)0.12 (3)0.02 (2)0.03 (2)0.09 (2)
C4070.26 (3)0.028 (8)0.046 (9)0.000 (13)0.067 (13)0.008 (7)
C3040.151 (16)0.124 (19)0.121 (19)0.006 (16)0.011 (15)0.081 (16)
C8A0.11 (2)0.021 (12)0.081 (18)0.006 (13)0.017 (16)0.018 (12)
C11A0.08 (2)0.028 (14)0.11 (2)0.003 (14)0.007 (18)0.026 (15)
C3140.117 (15)0.22 (4)0.19 (3)0.030 (16)0.038 (16)0.16 (4)
C3100.12 (3)0.09 (2)0.19 (4)0.02 (2)0.08 (3)0.07 (3)
C3370.101 (15)0.18 (4)0.24 (4)0.021 (18)0.018 (18)0.15 (4)
C3380.104 (14)0.11 (2)0.15 (2)0.020 (15)0.005 (16)0.09 (2)
C3050.154 (17)0.106 (18)0.116 (17)0.018 (15)0.009 (15)0.066 (14)
C2A0.10 (2)0.041 (15)0.059 (16)0.014 (15)0.028 (16)0.001 (13)
C3510.15 (3)0.09 (2)0.14 (3)0.01 (2)0.05 (2)0.07 (2)
C3150.121 (16)0.14 (3)0.13 (2)0.028 (16)0.043 (15)0.10 (2)
C3110.20 (4)0.08 (2)0.09 (2)0.01 (3)0.02 (3)0.031 (18)
C3020.136 (17)0.117 (19)0.127 (19)0.007 (14)0.003 (15)0.081 (16)
C9A0.10 (2)0.031 (14)0.10 (2)0.011 (15)0.005 (19)0.036 (15)
C14A0.10 (3)0.06 (2)0.11 (3)0.01 (2)0.02 (2)0.05 (2)
C10A0.10 (2)0.034 (16)0.12 (3)0.005 (16)0.01 (2)0.010 (17)
C3410.107 (15)0.15 (3)0.20 (3)0.016 (17)0.002 (17)0.11 (3)
C15A0.08 (3)0.07 (3)0.13 (3)0.00 (2)0.06 (3)0.01 (2)
C13A0.13 (3)0.025 (14)0.08 (2)0.011 (16)0.02 (2)0.001 (14)
I3150.321 (13)0.036 (3)0.064 (4)0.001 (5)0.051 (6)0.004 (2)
Zn380.137 (4)0.0398 (18)0.0556 (18)0.011 (2)0.0254 (19)0.0040 (13)
I3160.265 (12)0.114 (7)0.078 (5)0.053 (6)0.032 (6)0.016 (4)
I3090.352 (4)0.0351 (8)0.0545 (9)0.0204 (14)0.0302 (15)0.0051 (7)
Zn350.172 (4)0.0430 (15)0.0421 (15)0.0236 (19)0.0116 (18)0.0062 (12)
I3100.152 (2)0.176 (3)0.0742 (12)0.0562 (19)0.0091 (13)0.0473 (14)
I4030.394 (19)0.051 (4)0.080 (4)0.008 (7)0.043 (9)0.006 (3)
Zn420.27 (2)0.053 (8)0.055 (10)0.019 (9)0.034 (9)0.010 (7)
I4040.235 (12)0.176 (12)0.100 (7)0.071 (8)0.045 (7)0.012 (6)
I4070.164 (9)0.086 (6)0.39 (2)0.033 (6)0.075 (11)0.131 (10)
Zn440.134 (15)0.048 (8)0.32 (3)0.013 (8)0.026 (15)0.042 (12)
I4080.159 (9)0.075 (6)0.40 (2)0.002 (5)0.065 (12)0.108 (9)
I4050.37 (2)0.080 (8)0.263 (19)0.078 (12)0.243 (16)0.089 (11)
Zn430.289 (16)0.042 (11)0.120 (14)0.005 (12)0.154 (12)0.006 (9)
I4060.49 (2)0.077 (7)0.052 (4)0.104 (9)0.026 (7)0.010 (4)
I4110.447 (15)0.039 (3)0.061 (5)0.032 (5)0.091 (6)0.023 (3)
Zn460.314 (14)0.029 (7)0.028 (5)0.022 (7)0.068 (7)0.013 (5)
I4120.317 (11)0.080 (6)0.093 (6)0.043 (6)0.092 (6)0.066 (5)
I4140.10 (2)0.10 (2)0.41 (6)0.007 (17)0.11 (3)0.10 (3)
Zn470.123 (3)0.0270 (14)0.065 (2)0.0008 (16)0.012 (2)0.0073 (15)
I4130.073 (14)0.105 (18)0.083 (15)0.000 (14)0.024 (13)0.027 (13)
C8020.12 (3)0.09 (3)0.09 (3)0.04 (3)0.04 (2)0.03 (2)
C8030.13 (3)0.08 (3)0.09 (3)0.04 (3)0.03 (2)0.04 (2)
C8040.14 (3)0.09 (3)0.10 (3)0.04 (3)0.03 (2)0.03 (2)
C8050.14 (3)0.10 (3)0.09 (3)0.04 (3)0.03 (2)0.02 (2)
C8060.13 (3)0.11 (3)0.10 (3)0.03 (3)0.03 (2)0.03 (2)
C8010.11 (3)0.10 (3)0.09 (3)0.04 (3)0.03 (2)0.04 (3)
C8240.10 (3)0.12 (3)0.04 (2)0.02 (3)0.040 (19)0.031 (19)
C8190.12 (3)0.13 (3)0.07 (2)0.02 (3)0.03 (2)0.04 (2)
C8200.11 (3)0.14 (4)0.08 (3)0.01 (3)0.02 (2)0.04 (2)
C8210.11 (3)0.13 (4)0.06 (2)0.03 (3)0.03 (2)0.04 (2)
C8220.13 (4)0.12 (3)0.06 (2)0.02 (3)0.02 (2)0.03 (2)
C8230.11 (3)0.13 (3)0.06 (2)0.01 (3)0.03 (2)0.01 (2)
C8100.09 (3)0.15 (4)0.09 (3)0.02 (3)0.01 (2)0.03 (3)
C8110.08 (3)0.13 (4)0.08 (3)0.03 (3)0.01 (2)0.04 (2)
C8120.06 (3)0.13 (4)0.07 (3)0.02 (2)0.03 (2)0.05 (2)
C8070.07 (3)0.13 (4)0.08 (3)0.01 (3)0.03 (2)0.05 (2)
C8080.09 (3)0.14 (4)0.09 (3)0.00 (3)0.03 (2)0.05 (3)
C8090.09 (3)0.15 (4)0.08 (3)0.01 (3)0.03 (2)0.02 (3)
Geometric parameters (Å, º) top
I415—Zn482.521 (10)C334—C3351.46 (4)
I312—Zn362.522 (11)C334—C3331.38 (3)
I301—Zn312.545 (4)C401—H4010.9500
I311—Zn362.541 (9)C401—C4001.37 (3)
I318—Zn392.521 (6)C373—H3730.9500
I314—Zn372.550 (5)C373—C3741.46 (4)
I302—Zn312.535 (5)C339—C3401.36 (4)
I317—Zn392.534 (5)C339—C3381.33 (4)
I313—Zn372.504 (4)C346—H3460.9500
I416—Zn482.550 (11)C346—C3471.41 (3)
I303—Zn322.528 (10)C376—H3760.9500
I307—Zn342.541 (9)C376—C3771.39 (5)
I304—Zn322.513 (8)C5A—C4A1.392 (17)
I308—Zn342.549 (8)C5A—C6A1.387 (17)
I305—Zn332.520 (9)C5A—C13A1.495 (18)
I306—Zn332.528 (9)C374—H3740.9500
Zn36—N317i2.04 (2)C309—C3071.48 (4)
Zn36—N3232.078 (17)C309—C3101.39 (4)
Zn39—N3362.076 (16)C405—H4050.9500
Zn39—N329ii2.08 (2)C7A—C4A1.50 (3)
Zn48—N3302.06 (2)C7A—C12A1.401 (17)
Zn48—N3312.06 (2)C7A—C8A1.390 (17)
Zn37—N3242.124 (17)C358—H3580.9500
Zn37—N3251.88 (3)C358—C3591.37 (3)
Zn32—N3072.06 (2)C391—H3910.9500
Zn32—N3062.08 (2)C329—H3290.9500
Zn31—N335iii2.09 (2)C4A—C3A1.388 (17)
Zn31—N3012.10 (3)C323—H3230.9500
Zn33—N3112.15 (2)C3A—H3A0.9500
Zn33—N305iv2.12 (3)C3A—C2A1.389 (17)
Zn34—N3122.11 (2)C408—H4080.9500
Zn34—N3132.07 (2)C408—C4071.40 (3)
N327—C3791.31 (3)C347—H3470.9500
N327—C3781.31 (3)C366—H3660.9500
N324—C3681.34 (3)O1A—H1A0.8400
N324—C3721.29 (3)O1A—C13A1.415 (18)
N324—Zn472.12 (3)C400—H4000.9500
N324—Zn572.26 (4)C336—H3360.9500
N315—C3431.34 (3)C336—C3351.37 (3)
N315—C3421.33 (3)C330—H3300.9500
N336—C4041.35 (3)C330—C3311.45 (4)
N336—C4081.27 (3)C359—H3590.9500
N336—Zn492.34 (5)C318—H3180.9500
N333—C3971.34 (3)C318—C3171.37 (4)
N333—C3961.27 (3)C335—H3350.9500
N322—C3621.34 (2)C317—H3170.9500
N322—C3611.36 (2)C331—H3310.9500
N317—C3481.38 (3)C1A—H1AA0.9500
N317—C3471.31 (4)C1A—C6A1.385 (17)
N317—Zn46v2.07 (2)C1A—C2A1.384 (17)
N317—Zn56v2.26 (14)C12A—C11A1.392 (17)
N323—C3651.31 (3)C382—H3820.9500
N323—C3661.37 (3)C382—C3831.43 (4)
N323—Zn462.079 (18)C333—H3330.9500
N323—Zn562.08 (2)C320—H3200.9500
N320—C3601.32 (2)C6A—H6A0.9500
N320—C3621.35 (2)C312—H3120.9500
N326—C3801.38 (3)C377—H3770.9500
N326—C3781.34 (3)C301—H3010.9500
N318—C3541.29 (3)C301—C3021.39 (5)
N318—C3501.32 (4)C383—H3830.9500
N318—Zn352.06 (2)C383—Zn49vii2.35 (6)
N328—C3791.39 (3)C340—H3400.9500
N328—C3801.37 (3)C340—C3411.48 (5)
N335—C4021.29 (3)C350—H3500.9500
N335—C4011.34 (3)C350—C3511.41 (4)
N335—Zn41vi2.12 (4)C407—H4070.9500
N321—C3601.35 (2)C304—H3040.9500
N321—C3611.32 (2)C304—C3051.49 (5)
N316—C3431.35 (3)C8A—C9A1.392 (17)
N316—C3441.37 (3)C11A—H11A0.9500
N332—C3981.32 (3)C11A—C10A1.384 (18)
N332—C3961.39 (3)C314—H3140.9500
N310—C3261.40 (3)C314—C3151.35 (4)
N310—C3251.35 (2)C310—H3100.9500
N314—C3441.31 (3)C310—C3111.44 (4)
N314—C3421.30 (3)C337—H3370.9500
N325—C3731.49 (3)C337—C3381.37 (5)
N325—C3771.25 (3)C338—H3380.9500
N325—Zn471.89 (3)C305—H3050.9500
N325—Zn572.31 (4)C2A—H2A0.9500
N311—C3291.32 (3)C351—H3510.9500
N311—C3301.29 (3)C315—H3150.9500
N311—Zn432.13 (2)C311—H3110.9500
N311—Zn532.36 (5)C311—Zn53viii2.55 (6)
N309—C3241.40 (3)C302—H3020.9500
N309—C3251.24 (3)C9A—H9A0.9500
N319—C3551.26 (3)C9A—C10A1.387 (18)
N319—C3591.30 (3)C14A—H14A0.9800
N319—Zn352.069 (15)C14A—H14B0.9800
C357—C3601.50 (2)C14A—H14C0.9799
C357—C3561.35 (3)C10A—H10A0.9500
C357—C3581.35 (3)C341—H3410.9500
C343—C3451.49 (3)C15A—H15A0.9799
N330—C3901.24 (3)C15A—H15B0.9800
N330—C3861.31 (3)C15A—H15C0.9801
N330—Zn382.05 (2)C13A—H13A0.9900
N330—Zn582.46 (9)C13A—H13B0.9900
N302—C3081.35 (3)I315—Zn382.513 (10)
N302—C3061.31 (3)Zn38—I3162.543 (11)
N301—C3011.32 (4)I309—Zn352.517 (4)
N301—C3051.23 (4)Zn35—I3102.542 (5)
N301—Zn412.09 (3)I403—Zn422.530 (12)
C388—C3801.47 (3)Zn42—I4042.513 (13)
C388—C3891.35 (4)I515—Zn582.56 (12)
C388—C3871.32 (3)I516—Zn581.89 (13)
N312—C3321.33 (4)I407—Zn442.524 (14)
N312—C3361.28 (3)Zn44—I4082.545 (16)
N312—Zn442.10 (2)I405—Zn432.520 (15)
C370—C3621.51 (3)Zn43—I4062.532 (16)
C370—C3711.42 (3)I505—Zn532.45 (5)
C370—C3691.33 (3)I506—Zn532.55 (5)
N334—C3971.39 (3)I418—Zn492.41 (5)
N334—C3981.36 (3)I417—Zn492.58 (5)
N308—C3261.32 (3)I401—Zn412.516 (18)
N308—C3241.30 (3)Zn41—I4022.548 (19)
C379—C3811.47 (3)I411—Zn462.538 (13)
C365—H3650.9500Zn46—I4122.519 (14)
C365—C3641.41 (3)I511—Zn562.58 (15)
C364—H3640.9500I512—Zn562.42 (16)
C364—C3631.33 (3)I414—Zn472.565 (19)
C344—C3521.46 (3)Zn47—I4132.519 (18)
N307—C3191.32 (3)Zn57—I5142.48 (5)
N307—C3231.33 (3)Zn57—I5132.45 (5)
N307—Zn422.06 (2)C4B—C5B1.388 (19)
N306—C3181.33 (3)C4B—C3B1.39 (2)
N306—C3141.35 (4)C4B—C7B1.50 (2)
N306—Zn422.08 (2)C5B—C6B1.385 (19)
C368—H3680.9500C5B—C13B1.507 (19)
C368—C3691.32 (3)C2B—H2B0.9500
C321—C3241.43 (3)C2B—C3B1.39 (2)
C321—C3221.42 (3)C2B—C1B1.39 (2)
C321—C3201.46 (3)C6B—H6B0.9500
C326—C3341.49 (3)C6B—C1B1.389 (19)
C349—H3490.9500C3B—H3B0.9500
C349—C3481.34 (3)C1B—H1B0.9500
C349—C3451.37 (3)C7B—C12B1.389 (19)
C348—H3480.9500C7B—C8B1.386 (19)
C345—C3461.35 (3)C10B—H10B0.9500
C381—C3851.39 (4)C10B—C9B1.387 (19)
C381—C3821.40 (4)C10B—C11B1.388 (19)
N331—C3951.37 (3)C13B—H13C0.9900
N331—C3911.29 (3)C13B—H13D0.9900
N331—Zn382.06 (2)C13B—O1B1.43 (2)
N331—Zn582.45 (9)C9B—H9B0.9500
N313—C3371.31 (4)C9B—C8B1.387 (19)
N313—C3411.23 (4)C12B—C11B1.388 (19)
N313—Zn442.04 (3)C12B—O3B1.37 (2)
C355—H3550.9500C11B—H11B0.9500
C355—C3561.40 (3)O1B—H1BA0.8400
N329—C3841.32 (3)O3B—C15B1.43 (2)
N329—C3831.27 (5)O2B—C8B1.37 (2)
N329—Zn49vii1.84 (5)O2B—C14B1.43 (2)
C399—C3971.47 (3)C802—H80A0.9900
C399—C4031.35 (3)C802—H80B0.9900
C399—C4001.38 (3)C802—C8031.540 (13)
N304—C3081.31 (3)C802—C8011.541 (13)
N304—C3071.36 (4)C803—H80C0.9900
C363—C3611.45 (3)C803—H80D0.9900
C363—C3671.36 (3)C803—C8041.541 (13)
C354—H3540.9500C804—H80E0.9900
C354—C3531.38 (3)C804—H80F0.9900
C327—C3251.46 (3)C804—C8051.543 (13)
C327—C3281.34 (3)C805—H80G0.9900
C327—C3311.39 (3)C805—H80H0.9900
C375—C3781.49 (4)C805—C8061.538 (13)
C375—C3761.37 (4)C806—H80I0.9900
C375—C3741.30 (4)C806—H80J0.9900
C353—H3530.9500C806—C8011.541 (13)
C353—C3521.32 (3)C801—H80K0.9900
N303—C3061.33 (3)C801—H80L0.9900
N303—C3071.29 (4)C824—H82A0.9900
C332—H3320.9500C824—H82B0.9900
C332—C3331.43 (3)C824—C8191.538 (13)
C393—C3921.38 (3)C824—C8231.536 (13)
C393—C3941.41 (3)C819—H81A0.9900
C393—C3961.45 (3)C819—H81B0.9900
C308—C3161.47 (3)C819—C8201.540 (13)
C406—C3981.50 (3)C820—H82C0.9900
C406—C4051.37 (3)C820—H82D0.9900
C406—C4071.37 (3)C820—C8211.538 (13)
C303—C3061.51 (4)C821—H82E0.9900
C303—C3041.42 (4)C821—H82F0.9900
C303—C3021.36 (4)C821—C8221.534 (13)
O3A—C12A1.37 (3)C822—H82G0.9900
O3A—C15A1.44 (3)C822—H82H0.9900
C390—H3900.9500C822—C8231.536 (13)
C390—C3891.37 (3)C823—H82I0.9900
C389—H3890.9500C823—H82J0.9900
C372—H3720.9500C15B—H15D0.9799
C372—C3711.40 (3)C15B—H15E0.9800
C342—C3391.56 (4)C15B—H15F0.9800
C371—H3710.9500C818—H81C0.9900
C316—C3171.32 (4)C818—H81D0.9900
C316—C3151.41 (3)C818—C8171.535 (13)
C404—H4040.9500C818—C8131.538 (13)
C404—C4051.39 (3)C817—H81E0.9900
C395—H3950.9500C817—H81F0.9900
C395—C3941.30 (3)C817—C8161.539 (13)
C392—H3920.9500C816—H81G0.9900
C392—C3911.39 (3)C816—H81H0.9900
C387—H3870.9500C816—C8151.541 (13)
C387—C3861.37 (4)C815—H81I0.9900
C394—H3940.9500C815—H81J0.9900
N305—C3121.30 (4)C815—C8141.543 (13)
N305—C3111.37 (5)C814—H81K0.9900
N305—Zn43viii2.13 (4)C814—H81L0.9900
N305—Zn53viii2.43 (6)C814—C8131.537 (13)
C369—H3690.9500C813—H81M0.9900
C384—H3840.9500C813—H81N0.9900
C384—C3851.35 (3)C810—H81O0.9900
O2A—C8A1.37 (3)C810—H81P0.9900
O2A—C14A1.44 (3)C810—C8111.536 (13)
C367—H3670.9500C810—C8091.533 (13)
C367—C3661.36 (3)C811—H81Q0.9900
C356—H3560.9500C811—H81R0.9900
C319—H3190.9500C811—C8121.536 (13)
C319—C3201.36 (4)C812—H81S0.9900
C403—H4030.9500C812—H81T0.9900
C403—C4021.41 (3)C812—C8071.538 (13)
C328—H3280.9500C807—H80M0.9900
C328—C3291.41 (3)C807—H80N0.9900
C352—C3511.42 (3)C807—C8081.536 (13)
C402—H4020.9500C808—H80O0.9900
C385—H3850.9500C808—H80P0.9900
C313—H3130.9500C808—C8091.533 (13)
C313—C3091.39 (4)C809—H80Q0.9900
C313—C3121.38 (4)C809—H80R0.9900
C322—H3220.9500C14B—H14D0.9799
C322—C3231.37 (3)C14B—H14E0.9801
C386—H3860.9500C14B—H14F0.9800
I312—Zn36—I311126.7 (6)C399—C400—H400120.5
N317i—Zn36—I312109.5 (8)C401—C400—C399119 (2)
N317i—Zn36—I311106.0 (8)C401—C400—H400120.5
N317i—Zn36—N323100.1 (9)N312—C336—H336117.6
N323—Zn36—I312107.0 (8)N312—C336—C335125 (3)
N323—Zn36—I311104.4 (8)C335—C336—H336117.6
I318—Zn39—I317126.97 (15)N311—C330—H330119.2
N336—Zn39—I318105.5 (7)N311—C330—C331122 (2)
N336—Zn39—I317108.8 (7)C331—C330—H330119.2
N336—Zn39—N329ii97.4 (8)N319—C359—C358124 (2)
N329ii—Zn39—I318109.0 (7)N319—C359—H359117.8
N329ii—Zn39—I317105.3 (7)C358—C359—H359117.8
I415—Zn48—I416123.9 (5)N306—C318—H318119.4
N330—Zn48—I415107.9 (8)N306—C318—C317121 (3)
N330—Zn48—I416104.8 (8)C317—C318—H318119.4
N330—Zn48—N331101.1 (9)C334—C335—H335120.8
N331—Zn48—I415110.1 (8)C336—C335—C334118 (2)
N331—Zn48—I416106.5 (9)C336—C335—H335120.8
I313—Zn37—I314120.39 (17)C316—C317—C318121 (3)
N324—Zn37—I314105.8 (6)C316—C317—H317119.3
N324—Zn37—I313111.2 (6)C318—C317—H317119.3
N325—Zn37—I314104.4 (7)C327—C331—C330116 (2)
N325—Zn37—I313111.4 (8)C327—C331—H331122.0
N325—Zn37—N324101.8 (9)C330—C331—H331122.0
I304—Zn32—I303125.5 (5)C6A—C1A—H1AA119.6
N307—Zn32—I303109.2 (8)C2A—C1A—H1AA119.6
N307—Zn32—I304107.0 (8)C2A—C1A—C6A120.7 (15)
N307—Zn32—N306101.0 (9)O3A—C12A—C7A115.1 (19)
N306—Zn32—I303103.7 (8)O3A—C12A—C11A125 (2)
N306—Zn32—I304107.8 (8)C11A—C12A—C7A120.4 (19)
I302—Zn31—I301121.18 (17)N304—C307—C309115 (3)
N335iii—Zn31—I301111.2 (6)N303—C307—N304127 (3)
N335iii—Zn31—I302106.3 (6)N303—C307—C309118 (3)
N335iii—Zn31—N301100.9 (9)C381—C382—H382120.7
N301—Zn31—I301107.5 (6)C381—C382—C383119 (3)
N301—Zn31—I302107.8 (6)C383—C382—H382120.7
I305—Zn33—I306127.5 (5)C332—C333—H333120.7
N311—Zn33—I305105.4 (9)C334—C333—C332119 (3)
N311—Zn33—I306108.6 (8)C334—C333—H333120.7
N305iv—Zn33—I305108.8 (11)C321—C320—H320120.6
N305iv—Zn33—I306104.7 (10)C319—C320—C321119 (3)
N305iv—Zn33—N31198.1 (9)C319—C320—H320120.6
I307—Zn34—I308121.2 (3)C5A—C6A—H6A119.7
N312—Zn34—I307111.0 (7)C1A—C6A—C5A120.6 (15)
N312—Zn34—I308106.9 (7)C1A—C6A—H6A119.7
N313—Zn34—I307103.1 (7)N305—C312—C313118 (4)
N313—Zn34—I308112.7 (8)N305—C312—H312121.0
N313—Zn34—N312100.0 (9)C313—C312—H312121.0
C379—N327—C378116 (2)N325—C377—C376131 (3)
C368—N324—Zn37119.3 (16)N325—C377—H377114.6
C368—N324—Zn47133.2 (17)C376—C377—H377114.6
C368—N324—Zn57147 (2)N301—C301—H301118.2
C372—N324—Zn37121.8 (14)N301—C301—C302124 (3)
C372—N324—C368118.9 (19)C302—C301—H301118.2
C372—N324—Zn47107.9 (15)N329—C383—C382122 (3)
C372—N324—Zn5793.1 (17)N329—C383—H383118.9
C342—N315—C343113.4 (19)N329—C383—Zn49vii51.3 (19)
C404—N336—Zn39121.9 (14)C382—C383—H383118.9
C404—N336—Zn49123.1 (19)C382—C383—Zn49vii174 (4)
C408—N336—Zn39119.8 (15)C339—C340—H340121.4
C408—N336—C404116.7 (19)C339—C340—C341117 (3)
C408—N336—Zn49119.7 (19)C341—C340—H340121.4
C396—N333—C397118.8 (17)N318—C350—H350117.9
C362—N322—C361113.8 (16)N318—C350—C351124 (3)
Zn36v—N317—Zn46v2.9 (5)C351—C350—H350117.9
Zn36v—N317—Zn56v7 (4)C406—C407—C408116 (2)
C348—N317—Zn36v122 (2)C406—C407—H407122.0
C348—N317—Zn46v124 (2)C408—C407—H407122.0
C348—N317—Zn56v129 (4)C303—C304—H304119.8
C347—N317—Zn36v119.3 (16)C303—C304—C305120 (3)
C347—N317—C348119 (2)C305—C304—H304119.8
C347—N317—Zn46v116.5 (16)O2A—C8A—C7A115.4 (19)
C347—N317—Zn56v112 (4)O2A—C8A—C9A124 (2)
Zn46v—N317—Zn56v4 (4)C7A—C8A—C9A120.7 (19)
C365—N323—Zn36122.8 (15)C12A—C11A—H11A119.5
C365—N323—C366116.0 (18)C10A—C11A—C12A121 (2)
C365—N323—Zn46120.4 (15)C10A—C11A—H11A119.5
C365—N323—Zn56114 (4)N306—C314—H314119.4
C366—N323—Zn36121.0 (15)N306—C314—C315121 (3)
C366—N323—Zn46123.5 (15)C315—C314—H314119.4
C366—N323—Zn56130 (4)C309—C310—H310119.2
C360—N320—C362113.7 (15)C309—C310—C311122 (4)
C378—N326—C380116 (2)C311—C310—H310119.2
C354—N318—C350118 (2)N313—C337—H337119.8
C354—N318—Zn35123 (2)N313—C337—C338120 (3)
C350—N318—Zn35119.1 (17)C338—C337—H337119.8
C380—N328—C379113 (2)C339—C338—C337122 (3)
Zn31vi—N335—Zn41vi20.1 (6)C339—C338—H338119.2
C402—N335—Zn31vi116.9 (17)C337—C338—H338119.2
C402—N335—C401119 (2)N301—C305—C304117 (3)
C402—N335—Zn41vi135.9 (19)N301—C305—H305121.6
C401—N335—Zn31vi124.4 (16)C304—C305—H305121.6
C401—N335—Zn41vi105.0 (16)C3A—C2A—H2A120.7
C361—N321—C360115.8 (16)C1A—C2A—C3A118.7 (15)
C343—N316—C344111 (2)C1A—C2A—H2A120.7
C398—N332—C396114 (2)C352—C351—H351122.2
C325—N310—C326109.9 (17)C350—C351—C352116 (3)
C342—N314—C344114 (2)C350—C351—H351122.2
C373—N325—Zn37121.1 (18)C316—C315—H315120.2
C373—N325—Zn47135 (2)C314—C315—C316120 (3)
C373—N325—Zn57146 (2)C314—C315—H315120.2
C377—N325—Zn37131 (2)N305—C311—C310116 (3)
C377—N325—C373107 (3)N305—C311—H311121.9
C377—N325—Zn47118 (2)N305—C311—Zn53viii69 (2)
C377—N325—Zn57106 (2)C310—C311—H311121.9
C329—N311—Zn33121.4 (16)C310—C311—Zn53viii173 (4)
C329—N311—Zn43118.3 (17)C303—C302—C301118 (3)
C329—N311—Zn53103 (2)C303—C302—H302120.9
C330—N311—Zn33115.1 (17)C301—C302—H302120.9
C330—N311—C329123 (2)C8A—C9A—H9A119.6
C330—N311—Zn43118.5 (18)C10A—C9A—C8A120.8 (19)
C330—N311—Zn53126 (2)C10A—C9A—H9A119.6
C325—N309—C324116.1 (19)O2A—C14A—H14A109.5
C355—N319—C359115.7 (18)O2A—C14A—H14B109.5
C355—N319—Zn35125.6 (15)O2A—C14A—H14C109.5
C359—N319—Zn35118.2 (15)H14A—C14A—H14B109.5
C356—C357—C360117.8 (18)H14A—C14A—H14C109.5
C356—C357—C358119.4 (19)H14B—C14A—H14C109.5
C358—C357—C360122.8 (18)C11A—C10A—C9A119 (2)
N315—C343—N316126.4 (19)C11A—C10A—H10A120.7
N315—C343—C345117.3 (18)C9A—C10A—H10A120.7
N316—C343—C345116 (2)N313—C341—C340121 (3)
C390—N330—Zn48128 (2)N313—C341—H341119.5
C390—N330—C386115 (2)C340—C341—H341119.5
C390—N330—Zn38124 (2)O3A—C15A—H15A109.5
C390—N330—Zn58103 (3)O3A—C15A—H15B109.5
C386—N330—Zn48117.4 (15)O3A—C15A—H15C109.5
C386—N330—Zn38121.2 (15)H15A—C15A—H15B109.5
C386—N330—Zn58142 (3)H15A—C15A—H15C109.5
C306—N302—C308113 (2)H15B—C15A—H15C109.5
C301—N301—Zn31120 (2)C5A—C13A—H13A109.0
C301—N301—Zn41105 (2)C5A—C13A—H13B109.0
C305—N301—Zn31115 (2)O1A—C13A—C5A112.9 (17)
C305—N301—C301124 (3)O1A—C13A—H13A109.0
C305—N301—Zn41131 (3)O1A—C13A—H13B109.0
C389—C388—C380118 (2)H13A—C13A—H13B107.8
C387—C388—C380123 (3)N330—Zn38—N331101.5 (9)
C387—C388—C389119 (2)N330—Zn38—I315110.8 (8)
C332—N312—Zn34123.4 (17)N330—Zn38—I316108.1 (8)
C332—N312—Zn44111.5 (17)N331—Zn38—I315102.1 (7)
C336—N312—Zn34117.0 (19)N331—Zn38—I316106.5 (9)
C336—N312—C332120 (2)I315—Zn38—I316124.9 (5)
C336—N312—Zn44129 (2)N318—Zn35—N319101.9 (7)
C371—C370—C362120.7 (17)N318—Zn35—I309106.6 (7)
C369—C370—C362121.0 (18)N318—Zn35—I310108.0 (7)
C369—C370—C371118.3 (18)N319—Zn35—I309107.3 (6)
C398—N334—C397112 (2)N319—Zn35—I310106.7 (7)
C324—N308—C326112.5 (19)I309—Zn35—I310124.23 (16)
N327—C379—N328127 (2)N307—Zn42—N306101.2 (9)
N327—C379—C381119 (2)N307—Zn42—I403105.5 (8)
N328—C379—C381113 (3)N307—Zn42—I404107.3 (9)
N323—C365—H365119.2N306—Zn42—I403107.6 (9)
N323—C365—C364122 (2)N306—Zn42—I404108.9 (9)
C364—C365—H365119.2I404—Zn42—I403123.9 (6)
N320—C360—N321125.6 (16)N330—Zn58—I515101 (4)
N320—C360—C357116.4 (16)N331—Zn58—N33081 (4)
N321—C360—C357117.8 (16)N331—Zn58—I51586 (3)
C365—C364—H364119.3I516—Zn58—N330130 (5)
C363—C364—C365121.3 (18)I516—Zn58—N331109 (4)
C363—C364—H364119.3I516—Zn58—I515128 (5)
N316—C344—C352115 (2)N312—Zn44—I407115.9 (9)
N314—C344—N316127 (2)N312—Zn44—I40899.1 (9)
N314—C344—C352118 (2)N313—Zn44—N312101.4 (10)
C319—N307—Zn32120.7 (18)N313—Zn44—I407111.3 (10)
C319—N307—C323116 (2)N313—Zn44—I408102.1 (10)
C319—N307—Zn42123.9 (18)I407—Zn44—I408123.9 (7)
C323—N307—Zn32123.2 (17)N311—Zn43—N305iv98.4 (11)
C323—N307—Zn42119.7 (17)N311—Zn43—I405107.7 (11)
C318—N306—Zn32126 (2)N311—Zn43—I406101.9 (10)
C318—N306—C314119 (3)N305iv—Zn43—I405107.6 (12)
C318—N306—Zn42122 (2)N305iv—Zn43—I406109.1 (13)
C314—N306—Zn32115.5 (18)I405—Zn43—I406128.1 (10)
C314—N306—Zn42119.3 (18)N311—Zn53—N305iv84.6 (16)
N324—C368—H368118.7N311—Zn53—C311iv97.8 (19)
C369—C368—N324123 (2)N311—Zn53—I505120 (2)
C369—C368—H368118.7N311—Zn53—I50689.7 (16)
C324—C321—C320124 (2)N305iv—Zn53—C311iv31.8 (12)
C322—C321—C324122 (2)N305iv—Zn53—I505137 (2)
C322—C321—C320114 (2)N305iv—Zn53—I50684.2 (16)
N310—C326—C334111.8 (19)C311iv—Zn53—I506113 (2)
N308—C326—N310129 (2)I505—Zn53—I506127 (2)
N308—C326—C334119 (2)N336—Zn49—C383ii102 (2)
C348—C349—H349117.9N336—Zn49—I41889.9 (17)
C348—C349—C345124 (2)N336—Zn49—I417114 (2)
C345—C349—H349117.9N329ii—Zn49—N33696 (2)
N317—C348—H348120.5N329ii—Zn49—C383ii32.5 (13)
C349—C348—N317119 (3)N329ii—Zn49—I41889 (2)
C349—C348—H348120.5N329ii—Zn49—I417125 (2)
C349—C345—C343122.0 (19)C383ii—Zn49—I418121 (2)
C346—C345—C343122 (2)C383ii—Zn49—I41794.8 (19)
C346—C345—C349116 (2)I418—Zn49—I417132 (2)
C385—C381—C379124 (2)N335iii—Zn41—I401120.6 (12)
C385—C381—C382117 (2)N335iii—Zn41—I40294.1 (11)
C382—C381—C379118 (3)N301—Zn41—N335iii100.2 (13)
C395—N331—Zn48122.5 (16)N301—Zn41—I401121.6 (13)
C395—N331—Zn38125.4 (16)N301—Zn41—I40294.8 (10)
C395—N331—Zn58134 (3)I401—Zn41—I402119.5 (11)
C391—N331—Zn48123.1 (15)N317i—Zn46—N32399.1 (8)
C391—N331—C395114 (2)N317i—Zn46—I411110.1 (9)
C391—N331—Zn38120.2 (15)N317i—Zn46—I412109.3 (9)
C391—N331—Zn58107 (3)N323—Zn46—I411110.4 (8)
C337—N313—Zn34125 (2)N323—Zn46—I412103.6 (9)
C337—N313—Zn44115 (2)I412—Zn46—I411121.9 (6)
C341—N313—Zn34113 (2)N317i—Zn56—I511107 (6)
C341—N313—C337122 (3)N317i—Zn56—I512105 (5)
C341—N313—Zn44123 (2)N323—Zn56—N317i93 (4)
N319—C355—H355116.6N323—Zn56—I511108 (5)
N319—C355—C356127 (2)N323—Zn56—I51291 (5)
C356—C355—H355116.6I512—Zn56—I511142 (6)
C384—N329—Zn39vii123 (2)N324—Zn47—I414103.5 (12)
C384—N329—Zn49vii146 (3)N324—Zn47—I413107.5 (12)
C383—N329—Zn39vii118.2 (19)N325—Zn47—N324101.4 (12)
C383—N329—C384117 (3)N325—Zn47—I414112.6 (14)
C383—N329—Zn49vii96 (2)N325—Zn47—I413116.8 (13)
C403—C399—C397119.0 (19)I413—Zn47—I414113.2 (11)
C403—C399—C400117 (2)N324—Zn57—N32585.7 (16)
C400—C399—C397124 (2)N324—Zn57—I514119.7 (15)
C308—N304—C307112 (3)N324—Zn57—I51395.1 (16)
N333—C397—N334123.2 (19)N325—Zn57—I514136.8 (17)
N333—C397—C399120.6 (18)N325—Zn57—I51381.1 (14)
N334—C397—C399115.8 (18)I513—Zn57—I514125.6 (18)
C364—C363—C361121.8 (19)C5B—C4B—C7B115 (7)
C364—C363—C367117.7 (19)C3B—C4B—C5B121 (3)
C367—C363—C361120.5 (19)C3B—C4B—C7B125 (7)
N322—C362—N320126.4 (18)C4B—C5B—C13B119 (3)
N322—C362—C370117.2 (17)C6B—C5B—C4B120 (3)
N320—C362—C370116.5 (17)C6B—C5B—C13B121 (3)
N318—C354—H354118.7C3B—C2B—H2B119.8
N318—C354—C353123 (3)C3B—C2B—C1B120 (4)
C353—C354—H354118.7C1B—C2B—H2B119.8
C328—C327—C325123 (2)C5B—C6B—H6B120.2
C328—C327—C331119 (2)C5B—C6B—C1B120 (3)
C331—C327—C325117.9 (18)C1B—C6B—H6B120.2
C376—C375—C378123 (3)C4B—C3B—C2B119 (4)
C374—C375—C378124 (2)C4B—C3B—H3B120.4
C374—C375—C376113 (3)C2B—C3B—H3B120.4
N326—C380—C388117 (2)C2B—C1B—C6B120 (3)
N328—C380—N326123 (2)C2B—C1B—H1B119.9
N328—C380—C388120 (3)C6B—C1B—H1B119.9
C354—C353—H353119.1C12B—C7B—C4B122 (10)
C352—C353—C354122 (2)C8B—C7B—C4B118 (10)
C352—C353—H353119.1C8B—C7B—C12B120 (2)
C307—N303—C306115 (2)C9B—C10B—H10B120.1
N312—C332—H332119.0C9B—C10B—C11B120 (3)
N312—C332—C333122 (2)C11B—C10B—H10B120.1
C333—C332—H332119.0C5B—C13B—H13C109.6
C392—C393—C394114.2 (19)C5B—C13B—H13D109.6
C392—C393—C396121 (2)H13C—C13B—H13D108.1
C394—C393—C396124.4 (19)O1B—C13B—C5B110 (3)
N302—C308—C316115 (2)O1B—C13B—H13C109.6
N304—C308—N302127 (2)O1B—C13B—H13D109.6
N304—C308—C316117 (3)C10B—C9B—H9B120.2
C405—C406—C398120.1 (19)C8B—C9B—C10B120 (3)
C405—C406—C407120.1 (18)C8B—C9B—H9B120.2
C407—C406—C398120 (2)C11B—C12B—C7B120 (3)
C304—C303—C306121 (3)O3B—C12B—C7B116 (9)
C302—C303—C306122 (3)O3B—C12B—C11B124 (9)
C302—C303—C304116 (3)C10B—C11B—H11B119.7
C12A—O3A—C15A116 (2)C12B—C11B—C10B121 (3)
N330—C390—H390116.8C12B—C11B—H11B119.7
N330—C390—C389126 (3)C13B—O1B—H1BA109.5
C389—C390—H390116.8C12B—O3B—C15B117 (4)
C388—C389—C390117 (3)C8B—O2B—C14B117 (4)
C388—C389—H389121.3C7B—C8B—C9B121 (3)
C390—C389—H389121.3O2B—C8B—C7B113 (9)
N324—C372—H372118.5O2B—C8B—C9B127 (9)
N324—C372—C371123 (2)H80A—C802—H80B108.0
C371—C372—H372118.5C803—C802—H80A109.4
N315—C342—C339115 (2)C803—C802—H80B109.4
N314—C342—N315127 (3)C803—C802—C801111 (2)
N314—C342—C339118 (2)C801—C802—H80A109.4
N302—C306—N303126 (3)C801—C802—H80B109.4
N302—C306—C303118 (3)C802—C803—H80C109.6
N303—C306—C303116 (3)C802—C803—H80D109.6
N327—C378—N326125 (3)C802—C803—C804110.5 (19)
N327—C378—C375118 (2)H80C—C803—H80D108.1
N326—C378—C375116 (2)C804—C803—H80C109.6
C370—C371—H371121.9C804—C803—H80D109.6
C372—C371—C370116 (2)C803—C804—H80E109.5
C372—C371—H371121.9C803—C804—H80F109.5
N322—C361—C363117.5 (17)C803—C804—C805110.6 (19)
N321—C361—N322124.5 (17)H80E—C804—H80F108.1
N321—C361—C363117.9 (18)C805—C804—H80E109.5
C317—C316—C308122 (2)C805—C804—H80F109.5
C317—C316—C315117 (3)C804—C805—H80G109.5
C315—C316—C308120 (3)C804—C805—H80H109.5
N336—C404—H404118.5H80G—C805—H80H108.1
N336—C404—C405123 (2)C806—C805—C804110.8 (19)
C405—C404—H404118.5C806—C805—H80G109.5
N331—C395—H395118.1C806—C805—H80H109.5
C394—C395—N331124 (2)C805—C806—H80I109.7
C394—C395—H395118.1C805—C806—H80J109.7
N332—C398—N334127.7 (19)C805—C806—C801109.9 (19)
N332—C398—C406120 (2)H80I—C806—H80J108.2
N334—C398—C406112 (2)C801—C806—H80I109.7
N309—C324—C321116 (2)C801—C806—H80J109.7
N308—C324—N309125 (2)C802—C801—C806110.7 (19)
N308—C324—C321119 (2)C802—C801—H80K109.5
N310—C325—C327113.6 (17)C802—C801—H80L109.5
N309—C325—N310128 (2)C806—C801—H80K109.5
N309—C325—C327118.5 (17)C806—C801—H80L109.5
C393—C392—H392120.4H80K—C801—H80L108.1
C393—C392—C391119 (2)H82A—C824—H82B108.0
C391—C392—H392120.4C819—C824—H82A109.3
C388—C387—H387121.1C819—C824—H82B109.3
C388—C387—C386118 (3)C823—C824—H82A109.3
C386—C387—H387121.1C823—C824—H82B109.3
C393—C394—H394118.9C823—C824—C819112 (2)
C395—C394—C393122 (2)C824—C819—H81A109.5
C395—C394—H394118.9C824—C819—H81B109.5
Zn33viii—N305—Zn43viii6.3 (6)C824—C819—C820110.6 (19)
Zn33viii—N305—Zn53viii37.5 (12)H81A—C819—H81B108.1
C312—N305—Zn33viii117 (3)C820—C819—H81A109.5
C312—N305—C311125 (3)C820—C819—H81B109.5
C312—N305—Zn43viii124 (3)C819—C820—H82C109.4
C312—N305—Zn53viii155 (3)C819—C820—H82D109.4
C311—N305—Zn33viii117 (2)H82C—C820—H82D108.0
C311—N305—Zn43viii111 (2)C821—C820—C819111.1 (19)
C311—N305—Zn53viii79 (2)C821—C820—H82C109.4
C370—C369—H369119.5C821—C820—H82D109.4
C368—C369—C370121 (2)C820—C821—H82E109.3
C368—C369—H369119.5C820—C821—H82F109.3
N329—C384—H384116.3H82E—C821—H82F107.9
N329—C384—C385127 (3)C822—C821—C820111.7 (19)
C385—C384—H384116.3C822—C821—H82E109.3
C8A—O2A—C14A116 (2)C822—C821—H82F109.3
C363—C367—H367120.3C821—C822—H82G109.2
C363—C367—C366119 (2)C821—C822—H82H109.2
C366—C367—H367120.3C821—C822—C823112.2 (19)
C357—C356—C355116 (2)H82G—C822—H82H107.9
C357—C356—H356122.1C823—C822—H82G109.2
C355—C356—H356122.1C823—C822—H82H109.2
N307—C319—H319117.0C824—C823—H82I109.1
N307—C319—C320126 (3)C824—C823—H82J109.1
C320—C319—H319117.0C822—C823—C824112.4 (19)
C399—C403—H403119.6C822—C823—H82I109.1
C399—C403—C402121 (2)C822—C823—H82J109.1
C402—C403—H403119.6H82I—C823—H82J107.9
C327—C328—H328118.7O3B—C15B—H15D109.5
C327—C328—C329123 (2)O3B—C15B—H15E109.5
C329—C328—H328118.7O3B—C15B—H15F109.5
C353—C352—C344124 (2)H15D—C15B—H15E109.5
C353—C352—C351118 (2)H15D—C15B—H15F109.5
C351—C352—C344118 (3)H15E—C15B—H15F109.5
N333—C396—N332124 (2)H81C—C818—H81D107.9
N333—C396—C393122.0 (18)C817—C818—H81C109.2
N332—C396—C393114.1 (19)C817—C818—H81D109.2
N335—C402—C403121 (2)C817—C818—C813112 (2)
N335—C402—H402119.5C813—C818—H81C109.2
C403—C402—H402119.5C813—C818—H81D109.2
C381—C385—H385121.7C818—C817—H81E109.3
C384—C385—C381117 (3)C818—C817—H81F109.3
C384—C385—H385121.7C818—C817—C816111.8 (19)
C309—C313—H313117.8H81E—C817—H81F107.9
C312—C313—H313117.8C816—C817—H81E109.3
C312—C313—C309124 (3)C816—C817—H81F109.3
C321—C322—H322120.3C817—C816—H81G109.5
C323—C322—C321119 (2)C817—C816—H81H109.5
C323—C322—H322120.3C817—C816—C815110.5 (19)
N330—C386—C387125 (2)H81G—C816—H81H108.1
N330—C386—H386117.7C815—C816—H81G109.5
C387—C386—H386117.7C815—C816—H81H109.5
C335—C334—C326121 (2)C816—C815—H81I109.8
C333—C334—C326123 (2)C816—C815—H81J109.8
C333—C334—C335116 (2)C816—C815—C814109.6 (19)
N335—C401—H401118.6H81I—C815—H81J108.2
N335—C401—C400123 (2)C814—C815—H81I109.8
C400—C401—H401118.6C814—C815—H81J109.8
N325—C373—H373118.9C815—C814—H81K109.5
C374—C373—N325122 (2)C815—C814—H81L109.5
C374—C373—H373118.9H81K—C814—H81L108.1
C340—C339—C342119 (2)C813—C814—C815110.8 (19)
C338—C339—C342122 (2)C813—C814—H81K109.5
C338—C339—C340118 (3)C813—C814—H81L109.5
C345—C346—H346119.7C818—C813—H81M109.3
C345—C346—C347121 (3)C818—C813—H81N109.3
C347—C346—H346119.7C814—C813—C818111.4 (19)
C375—C376—H376118.5C814—C813—H81M109.3
C375—C376—C377123 (3)C814—C813—H81N109.3
C377—C376—H376118.5H81M—C813—H81N108.0
C4A—C5A—C13A119.7 (17)H81O—C810—H81P107.8
C6A—C5A—C4A119.1 (14)C811—C810—H81O109.1
C6A—C5A—C13A121.2 (17)C811—C810—H81P109.1
C375—C374—C373123 (3)C809—C810—H81O109.1
C375—C374—H374118.7C809—C810—H81P109.1
C373—C374—H374118.7C809—C810—C811113 (2)
C313—C309—C307123 (3)C810—C811—H81Q109.2
C313—C309—C310115 (3)C810—C811—H81R109.2
C310—C309—C307122 (3)H81Q—C811—H81R107.9
C406—C405—C404118 (2)C812—C811—C810112 (2)
C406—C405—H405121.1C812—C811—H81Q109.2
C404—C405—H405121.1C812—C811—H81R109.2
C12A—C7A—C4A121 (2)C811—C812—H81S109.2
C8A—C7A—C4A120 (2)C811—C812—H81T109.2
C8A—C7A—C12A118.3 (18)C811—C812—C807111.8 (19)
C357—C358—H358121.0H81S—C812—H81T107.9
C357—C358—C359118 (2)C807—C812—H81S109.2
C359—C358—H358121.0C807—C812—H81T109.2
N331—C391—C392125.5 (19)C812—C807—H80M109.3
N331—C391—H391117.3C812—C807—H80N109.3
C392—C391—H391117.3H80M—C807—H80N108.0
N311—C329—C328117 (2)C808—C807—C812112 (2)
N311—C329—H329121.3C808—C807—H80M109.3
C328—C329—H329121.3C808—C807—H80N109.3
C5A—C4A—C7A120.5 (19)C807—C808—H80O109.1
C3A—C4A—C5A119.9 (15)C807—C808—H80P109.1
C3A—C4A—C7A119.6 (18)H80O—C808—H80P107.8
N307—C323—C322125 (2)C809—C808—C807113 (2)
N307—C323—H323117.3C809—C808—H80O109.1
C322—C323—H323117.3C809—C808—H80P109.1
C4A—C3A—H3A119.5C810—C809—H80Q108.8
C4A—C3A—C2A120.9 (15)C810—C809—H80R108.8
C2A—C3A—H3A119.5C808—C809—C810114 (2)
N336—C408—H408117.0C808—C809—H80Q108.8
N336—C408—C407126 (2)C808—C809—H80R108.8
C407—C408—H408117.0H80Q—C809—H80R107.7
N317—C347—C346121 (3)O2B—C14B—H14D109.5
N317—C347—H347119.5O2B—C14B—H14E109.5
C346—C347—H347119.5O2B—C14B—H14F109.5
N323—C366—H366118.2H14D—C14B—H14E109.5
C367—C366—N323124 (2)H14D—C14B—H14F109.5
C367—C366—H366118.2H14E—C14B—H14F109.5
C13A—O1A—H1A109.5
I314—Zn37—N325—C373126.8 (17)C328—C327—C325—N310177 (3)
I314—Zn37—N325—C37763 (3)C328—C327—C325—N3090 (4)
I313—Zn37—N325—C3734.6 (19)C328—C327—C331—C3301 (5)
I313—Zn37—N325—C377165 (3)C396—N333—C397—N3341 (4)
Zn36v—N317—C348—C349174.0 (16)C396—N333—C397—C399174 (3)
Zn36v—N317—C347—C346177.1 (19)C396—N332—C398—N3344 (4)
Zn36—N323—C365—C364172 (2)C396—N332—C398—C406178 (2)
Zn36—N323—C366—C367176 (2)C396—C393—C392—C391179 (3)
Zn39—N336—C404—C405171 (2)C396—C393—C394—C395178 (3)
Zn39—N336—C408—C407169 (3)C402—N335—C401—C4000 (5)
Zn39vii—N329—C384—C385173 (2)C385—C381—C382—C3834 (4)
Zn39vii—N329—C383—C382174 (2)C313—C309—C307—N3045 (4)
Zn48—N330—C390—C389173.2 (19)C313—C309—C307—N303167 (3)
Zn48—N330—C386—C387173 (2)C313—C309—C310—C3115 (5)
Zn48—N331—C395—C394170 (3)C322—C321—C324—N309178 (2)
Zn48—N331—C391—C392171 (3)C322—C321—C324—N3084 (4)
Zn37—N324—C368—C369178 (3)C322—C321—C320—C3197 (4)
Zn37—N324—C372—C371179 (2)C386—N330—C390—C3897 (4)
Zn37—N325—C373—C374178 (2)C401—N335—C402—C4032 (5)
Zn37—N325—C377—C376179 (3)C373—N325—C377—C3768 (5)
Zn32—N307—C319—C320174 (3)C373—N325—Zn47—N324111 (2)
Zn32—N307—C323—C322174 (3)C373—N325—Zn47—I414139 (2)
Zn32—N306—C318—C317180 (2)C373—N325—Zn47—I4135 (3)
Zn32—N306—C314—C315176 (4)C339—C340—C341—N3134 (7)
Zn31vi—N335—C402—C403177 (2)C376—C375—C378—N327163 (3)
Zn31vi—N335—C401—C400180 (3)C376—C375—C378—N32628 (4)
Zn31—N301—C301—C302171 (3)C376—C375—C374—C3730 (4)
Zn31—N301—C305—C304177 (3)C5A—C4A—C3A—C2A4 (5)
Zn33—N311—C329—C328169 (2)C374—C375—C378—N32715 (4)
Zn33—N311—C330—C331169 (3)C374—C375—C378—N326154 (3)
Zn33viii—N305—C312—C313174.7 (19)C374—C375—C376—C3773 (5)
Zn33viii—N305—C311—C310172 (3)C309—C313—C312—N3053 (4)
Zn34—N312—C332—C333177 (2)C309—C310—C311—N3052 (6)
Zn34—N312—C336—C335179 (100)C405—C406—C398—N33214 (4)
Zn34—N313—C337—C338175 (4)C405—C406—C398—N334171 (3)
Zn34—N313—C341—C340175 (4)C405—C406—C407—C4082 (5)
N327—C379—C381—C385180 (2)C7A—C4A—C3A—C2A175 (3)
N327—C379—C381—C3825 (3)C7A—C12A—C11A—C10A0 (3)
N324—Zn37—N325—C373123.3 (17)C7A—C8A—C9A—C10A1 (3)
N324—Zn37—N325—C37746 (3)C358—C357—C360—N3205 (4)
N324—C368—C369—C3703 (5)C358—C357—C360—N321171 (3)
N324—C372—C371—C3701 (5)C358—C357—C356—C3552 (4)
N315—C343—C345—C349167.9 (19)C391—N331—C395—C39411 (5)
N315—C343—C345—C34616 (3)C329—N311—C330—C3314 (6)
N315—C342—C339—C340167 (3)C4A—C5A—C6A—C1A0 (5)
N315—C342—C339—C33823 (4)C4A—C5A—C13A—O1A160 (3)
N336—C404—C405—C4064 (5)C4A—C7A—C12A—O3A3 (3)
N336—C408—C407—C4060 (6)C4A—C7A—C12A—C11A178 (3)
N323—C365—C364—C3635 (5)C4A—C7A—C8A—O2A2 (3)
N318—C354—C353—C3523 (4)C4A—C7A—C8A—C9A178 (3)
N318—C350—C351—C3524 (6)C4A—C3A—C2A—C1A4 (5)
N328—C379—C381—C3853 (3)C323—N307—C319—C3202 (5)
N328—C379—C381—C382178 (2)C408—N336—C404—C4056 (5)
N335—C401—C400—C3993 (5)C347—N317—C348—C3495 (3)
N316—C343—C345—C34910 (3)C366—N323—C365—C3642 (4)
N316—C343—C345—C346167 (2)C400—C399—C397—N3335 (5)
N316—C344—C352—C35325 (3)C400—C399—C397—N334168 (3)
N316—C344—C352—C351152 (3)C400—C399—C403—C4020 (5)
N310—C326—C334—C33515 (4)C336—N312—C332—C3333 (5)
N310—C326—C334—C333173 (3)C330—N311—C329—C3284 (5)
N314—C344—C352—C353159 (2)C359—N319—C355—C3562 (5)
N314—C344—C352—C35125 (4)C318—N306—C314—C3150 (7)
N314—C342—C339—C3408 (4)C335—C334—C333—C33210 (5)
N314—C342—C339—C338162 (3)C317—C316—C315—C3146 (6)
N325—C373—C374—C3757 (4)C331—C327—C325—N3103 (4)
N311—C330—C331—C3272 (6)C331—C327—C325—N309180 (3)
N319—C355—C356—C3570 (5)C331—C327—C328—C3292 (5)
C357—C358—C359—N3190 (5)C12A—C7A—C4A—C5A74 (4)
C343—N315—C342—N3143 (3)C12A—C7A—C4A—C3A105 (3)
C343—N315—C342—C339178.0 (16)C12A—C7A—C8A—O2A179 (3)
C343—N316—C344—N3141 (3)C12A—C7A—C8A—C9A1 (3)
C343—N316—C344—C352175.8 (19)C12A—C11A—C10A—C9A0 (3)
C343—C345—C346—C347171 (2)C307—N304—C308—N3028 (4)
N330—C390—C389—C3880 (4)C307—N304—C308—C316177 (2)
N302—C308—C316—C317164 (3)C307—N303—C306—N3025 (4)
N302—C308—C316—C31517 (4)C307—N303—C306—C303174 (2)
N301—C301—C302—C3033 (7)C307—C309—C310—C311176 (3)
C388—C387—C386—N3300 (4)C382—C381—C385—C3843 (4)
N312—C332—C333—C3348 (5)C333—C334—C335—C3367 (5)
N312—C336—C335—C3343 (6)C320—C321—C324—N3093 (4)
N308—C326—C334—C335175 (3)C320—C321—C324—N308179 (3)
N308—C326—C334—C3333 (5)C320—C321—C322—C3237 (4)
C379—N327—C378—N3267 (3)C6A—C5A—C4A—C7A177 (3)
C379—N327—C378—C375175 (2)C6A—C5A—C4A—C3A2 (5)
C379—N328—C380—N3261 (3)C6A—C5A—C13A—O1A23 (5)
C379—N328—C380—C388174.5 (17)C6A—C1A—C2A—C3A2 (5)
C379—C381—C385—C384172 (2)C312—N305—C311—C3104 (5)
C379—C381—C382—C383172 (2)C312—N305—C311—Zn53viii171 (3)
C365—N323—C366—C3671 (5)C312—C313—C309—C307173 (3)
C365—C364—C363—C361177 (3)C312—C313—C309—C3103 (5)
C365—C364—C363—C3675 (4)C377—N325—C373—C37410 (3)
C360—N320—C362—N3226 (4)C377—N325—Zn47—N32470 (2)
C360—N320—C362—C370172 (2)C377—N325—Zn47—I41440 (2)
C360—N321—C361—N3221 (4)C377—N325—Zn47—I413174 (2)
C360—N321—C361—C363177 (2)C301—N301—C305—C3048 (6)
C360—C357—C356—C355177 (2)C383—N329—C384—C3855 (4)
C360—C357—C358—C359177 (3)C340—C339—C338—C3377 (6)
C364—C363—C361—N322176 (3)C350—N318—C354—C3530 (4)
C364—C363—C361—N3211 (4)C407—C406—C398—N332170 (3)
C364—C363—C367—C3662 (5)C407—C406—C398—N3345 (4)
C344—N316—C343—N3152 (3)C407—C406—C405—C4040 (5)
C344—N316—C343—C345175.6 (17)C304—C303—C306—N30213 (5)
C344—N314—C342—N3154 (3)C304—C303—C306—N303168 (3)
C344—N314—C342—C339178.9 (19)C304—C303—C302—C3012 (6)
C344—C352—C351—C350176 (3)C8A—C7A—C4A—C5A109 (3)
N307—C319—C320—C3215 (5)C8A—C7A—C4A—C3A72 (3)
N306—C318—C317—C3164 (5)C8A—C7A—C12A—O3A179 (3)
N306—C314—C315—C3165 (8)C8A—C7A—C12A—C11A1 (3)
C368—N324—C372—C3711 (5)C8A—C9A—C10A—C11A0.8 (19)
C321—C322—C323—N3074 (5)C314—N306—C318—C3174 (5)
C326—N310—C325—N3094 (4)C310—C309—C307—N304165 (3)
C326—N310—C325—C327179 (2)C310—C309—C307—N30323 (4)
C326—N308—C324—N3092 (4)C337—N313—C341—C3403 (7)
C326—N308—C324—C321179 (2)C338—C339—C340—C3416 (6)
C326—C334—C335—C336180 (3)C305—N301—C301—C3023 (6)
C326—C334—C333—C332178 (3)C2A—C1A—C6A—C5A1 (5)
C349—C345—C346—C3475 (4)C315—C316—C317—C3181 (4)
C348—N317—C347—C3462 (4)C311—N305—C312—C3136 (4)
C348—C349—C345—C343174 (2)C302—C303—C306—N302168 (4)
C348—C349—C345—C3462 (3)C302—C303—C306—N30311 (5)
C345—C349—C348—N3173 (3)C302—C303—C304—C3053 (6)
C345—C346—C347—N3173 (4)C14A—O2A—C8A—C7A176 (3)
C381—C382—C383—N3295 (5)C14A—O2A—C8A—C9A4 (4)
N331—C395—C394—C3939 (5)C341—N313—C337—C3385 (8)
N313—C337—C338—C3397 (8)C15A—O3A—C12A—C7A178 (3)
C355—N319—C359—C3582 (5)C15A—O3A—C12A—C11A2 (5)
N329—C384—C385—C3814 (4)C13A—C5A—C4A—C7A0 (4)
C399—C403—C402—N3353 (5)C13A—C5A—C4A—C3A179 (3)
N304—C308—C316—C31712 (4)C13A—C5A—C6A—C1A177 (3)
N304—C308—C316—C315167 (3)Zn38—N330—C390—C389173.0 (19)
C397—N333—C396—N3324 (5)Zn38—N330—C386—C387172.8 (19)
C397—N333—C396—C393175 (3)Zn38—N331—C395—C394167 (3)
C397—N334—C398—N3322 (4)Zn38—N331—C391—C392168 (3)
C397—N334—C398—C406176 (2)Zn35—N318—C354—C353177.5 (16)
C397—C399—C403—C402180 (3)Zn35—N318—C350—C351179 (3)
C397—C399—C400—C401178 (3)Zn35—N319—C355—C356174 (2)
C363—C367—C366—N3231 (5)Zn35—N319—C359—C358174 (3)
C362—N322—C361—N3210 (4)Zn42—N307—C319—C320171 (3)
C362—N322—C361—C363177 (2)Zn42—N307—C323—C322172 (3)
C362—N320—C360—N3215 (4)Zn42—N306—C318—C317178 (2)
C362—N320—C360—C357180 (2)Zn42—N306—C314—C315177 (4)
C362—C370—C371—C372176 (3)Zn58—N330—C390—C389179 (3)
C362—C370—C369—C368175 (3)Zn58—N330—C386—C387178 (4)
C354—N318—C350—C3514 (5)Zn58—N331—C395—C394140 (4)
C354—C353—C352—C344179 (2)Zn58—N331—C391—C392148 (4)
C354—C353—C352—C3512 (4)Zn44—N312—C332—C333176 (3)
C327—C328—C329—N3113 (5)Zn44—N312—C336—C335178 (3)
C375—C376—C377—N3252 (6)Zn44—N313—C337—C338176 (4)
C380—N326—C378—N3275 (3)Zn44—N313—C341—C340177 (3)
C380—N326—C378—C375173.7 (18)Zn43—N311—C329—C328175 (2)
C380—N328—C379—N3273 (3)Zn43—N311—C330—C331175 (3)
C380—N328—C379—C381173.5 (17)Zn43viii—N305—C312—C313174.5 (19)
C380—C388—C389—C390180 (2)Zn43viii—N305—C311—C310173 (3)
C380—C388—C387—C386179 (2)Zn53—N311—C329—C328155 (3)
C353—C352—C351—C3501 (5)Zn53—N311—C330—C331148 (3)
C332—N312—C336—C3351 (6)Zn53viii—N305—C312—C313166 (4)
C393—C392—C391—N3317 (5)Zn53viii—N305—C311—C310175 (4)
C308—N302—C306—N3031 (4)Zn49—N336—C404—C405165 (3)
C308—N302—C306—C303178 (2)Zn49—N336—C408—C407167 (3)
C308—N304—C307—N3032 (4)Zn49vii—N329—C384—C385177 (4)
C308—N304—C307—C309170 (2)Zn49vii—N329—C383—C382179 (3)
C308—C316—C317—C318178 (3)Zn41vi—N335—C402—C403175 (2)
C308—C316—C315—C314173 (4)Zn41vi—N335—C401—C400174 (3)
C303—C304—C305—N3019 (6)Zn41—N301—C301—C302174 (4)
O3A—C12A—C11A—C10A180 (3)Zn41—N301—C305—C304168 (3)
C390—N330—C386—C3877 (4)Zn46v—N317—C348—C349174.8 (16)
C389—C388—C380—N326177.4 (19)Zn46v—N317—C347—C346177.9 (19)
C389—C388—C380—N3282 (3)Zn46—N323—C365—C364174 (2)
C389—C388—C387—C3867 (3)Zn46—N323—C366—C367178 (2)
C372—N324—C368—C3692 (5)Zn56v—N317—C348—C349176.3 (17)
C342—N315—C343—N3160 (3)Zn56v—N317—C347—C346179 (2)
C342—N315—C343—C345177.3 (16)Zn56—N323—C365—C364176 (5)
C342—N314—C344—N3162 (3)Zn56—N323—C366—C367178 (6)
C342—N314—C344—C352178 (2)Zn47—N324—C368—C369180 (3)
C342—C339—C340—C341176 (3)Zn47—N324—C372—C371179 (100)
C342—C339—C338—C337178 (4)Zn47—N325—C373—C374169 (2)
C306—N302—C308—N3046 (4)Zn47—N325—C377—C376171 (3)
C306—N302—C308—C316178 (2)Zn57—N324—C368—C369165 (3)
C306—N303—C307—N3044 (4)Zn57—N324—C372—C371171 (3)
C306—N303—C307—C309175 (2)Zn57—N325—C373—C374155 (3)
C306—C303—C304—C305175 (3)Zn57—N325—C377—C376163 (3)
C306—C303—C302—C301179 (4)C4B—C5B—C6B—C1B0 (3)
C378—N327—C379—N3285 (3)C4B—C5B—C13B—O1B155 (12)
C378—N327—C379—C381170.6 (19)C4B—C7B—C12B—C11B170 (9)
C378—N326—C380—N3282 (3)C4B—C7B—C12B—O3B10 (9)
C378—N326—C380—C388173.3 (18)C4B—C7B—C8B—C9B170 (8)
C378—C375—C376—C377175 (3)C4B—C7B—C8B—O2B9 (9)
C378—C375—C374—C373178 (2)C5B—C4B—C3B—C2B0 (3)
C371—C370—C362—N32213 (4)C5B—C4B—C7B—C12B83 (10)
C371—C370—C362—N320169 (2)C5B—C4B—C7B—C8B106 (8)
C371—C370—C369—C3683 (4)C5B—C6B—C1B—C2B0 (4)
C361—N322—C362—N3204 (4)C6B—C5B—C13B—O1B24 (20)
C361—N322—C362—C370175 (2)C3B—C4B—C5B—C6B0 (2)
C361—N321—C360—N3202 (4)C3B—C4B—C5B—C13B179 (14)
C361—N321—C360—C357177 (2)C3B—C4B—C7B—C12B99 (11)
C361—C363—C367—C366180 (3)C3B—C4B—C7B—C8B72 (11)
C404—N336—C408—C4074 (6)C3B—C2B—C1B—C6B0 (4)
C395—N331—C391—C39210 (5)C1B—C2B—C3B—C4B0 (3)
C398—N332—C396—N3336 (4)C7B—C4B—C5B—C6B178 (13)
C398—N332—C396—C393174 (2)C7B—C4B—C5B—C13B1 (15)
C398—N334—C397—N3330 (4)C7B—C4B—C3B—C2B178 (14)
C398—N334—C397—C399173 (2)C7B—C12B—C11B—C10B1 (4)
C398—C406—C405—C404176 (3)C7B—C12B—O3B—C15B168 (13)
C398—C406—C407—C408178 (3)C10B—C9B—C8B—C7B0 (3)
C324—N309—C325—N3103 (4)C10B—C9B—C8B—O2B180 (4)
C324—N309—C325—C327180 (2)C13B—C5B—C6B—C1B179 (15)
C324—N308—C326—N3101 (4)C9B—C10B—C11B—C12B1 (3)
C324—N308—C326—C334169 (2)C12B—C7B—C8B—C9B0 (3)
C324—C321—C322—C323178 (3)C12B—C7B—C8B—O2B180 (3)
C324—C321—C320—C319177 (3)C11B—C10B—C9B—C8B0 (2)
C325—N310—C326—N3082 (4)C11B—C12B—O3B—C15B13 (14)
C325—N310—C326—C334167 (2)O3B—C12B—C11B—C10B180 (4)
C325—N309—C324—N3081 (4)C8B—C7B—C12B—C11B1 (4)
C325—N309—C324—C321179 (2)C8B—C7B—C12B—O3B180 (4)
C325—C327—C328—C329178 (3)C802—C803—C804—C80556 (4)
C325—C327—C331—C330179 (3)C803—C802—C801—C80657 (5)
C392—C393—C394—C3955 (5)C803—C804—C805—C80658 (4)
C392—C393—C396—N3331 (5)C804—C805—C806—C80158 (4)
C392—C393—C396—N332178 (3)C805—C806—C801—C80258 (4)
C387—C388—C380—N32610 (3)C801—C802—C803—C80456 (5)
C387—C388—C380—N328174 (2)C824—C819—C820—C82157 (4)
C387—C388—C389—C3908 (3)C819—C824—C823—C82253 (5)
C394—C393—C392—C3914 (5)C819—C820—C821—C82256 (4)
C394—C393—C396—N333179 (3)C820—C821—C822—C82353 (5)
C394—C393—C396—N3320 (4)C821—C822—C823—C82452 (5)
C369—C370—C362—N322165 (3)C823—C824—C819—C82056 (5)
C369—C370—C362—N32014 (4)C818—C817—C816—C81556 (4)
C369—C370—C371—C3722 (4)C817—C818—C813—C81453 (5)
C384—N329—C383—C3825 (4)C817—C816—C815—C81459 (4)
C384—N329—C383—Zn49vii176 (3)C816—C815—C814—C81359 (4)
O2A—C8A—C9A—C10A179 (3)C815—C814—C813—C81856 (4)
C367—C363—C361—N3225 (4)C813—C818—C817—C81653 (5)
C367—C363—C361—N321178 (3)C810—C811—C812—C80755 (5)
C356—C357—C360—N320175 (2)C811—C810—C809—C80849 (6)
C356—C357—C360—N32110 (3)C811—C812—C807—C80855 (5)
C356—C357—C358—C3592 (4)C812—C807—C808—C80952 (5)
C319—N307—C323—C3221 (5)C807—C808—C809—C81050 (6)
C403—C399—C397—N333175 (3)C809—C810—C811—C81251 (6)
C403—C399—C397—N33412 (4)C14B—O2B—C8B—C7B149 (14)
C403—C399—C400—C4012 (5)C14B—O2B—C8B—C9B31 (14)
Symmetry codes: (i) x, y+1, z1/2; (ii) x, y+2, z1/2; (iii) x+1/2, y3/2, z+1; (iv) x, y, z1/2; (v) x, y+1, z+1/2; (vi) x1/2, y+3/2, z1; (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
C36H24I6N12Zn3F(000) = 5856
Mr = 1582.18Dx = 1.370 Mg m3
Monoclinic, C2/cCu Kα radiation, λ = 1.54184 Å
a = 34.4506 (11) ÅCell parameters from 8081 reflections
b = 15.0594 (4) Åθ = 2.6–72.8°
c = 30.1018 (14) ŵ = 20.26 mm1
β = 100.834 (4)°T = 100 K
V = 15338.6 (10) Å3Block, colourless
Z = 80.28 × 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 HF9962 reflections with I > 2σ(I)
Varimax focusing mirrors monochromatorRint = 0.037
Detector resolution: 10 pixels mm-1θmax = 68.3°, θmin = 2.6°
profile data from ω–scansh = 4141
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 = 1811
Tmin = 0.093, Tmax = 0.398l = 3632
40957 measured reflections
Refinement top
Refinement on F2Primary atom site location: dual
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.059H-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 reflectionsΔρmax = 0.70 e Å3
622 parametersΔρmin = 0.82 e Å3
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
xyzUiso*/UeqOcc. (<1)
I3040.61605 (5)0.26103 (9)0.55594 (8)0.0842 (3)0.7754
I3030.52488 (3)0.34798 (11)0.63653 (4)0.0874 (3)0.7754
I3020.88522 (14)0.26043 (19)0.92118 (19)0.217 (3)0.4845
I3060.62449 (8)0.84321 (16)0.19179 (9)0.1097 (5)0.4502
I3010.84581 (19)0.4308 (6)1.0254 (2)0.244 (4)0.4845
Zn320.57971 (8)0.37635 (17)0.59372 (10)0.0680 (8)0.7754
I3050.73029 (7)0.76606 (14)0.29124 (9)0.1113 (6)0.4502
Zn300.8694 (4)0.4115 (7)0.9513 (3)0.127 (4)0.4845
Zn330.66949 (13)0.8619 (4)0.26761 (16)0.0868 (9)0.4502
N3020.71913 (12)0.5517 (2)0.77513 (18)0.0760 (13)
N3090.51772 (14)0.7681 (3)0.47414 (16)0.0754 (12)
N3080.56982 (15)0.7227 (3)0.43903 (19)0.0794 (14)
N3040.68151 (14)0.6790 (3)0.7502 (2)0.0838 (15)
N3100.53501 (15)0.8569 (3)0.4163 (2)0.0831 (15)
N3030.73308 (14)0.6883 (3)0.8145 (2)0.0826 (14)
N3070.56242 (14)0.4773 (3)0.54758 (18)0.0762 (12)
N3060.62077 (13)0.4490 (3)0.63909 (18)0.0757 (12)
N3110.41673 (18)1.0123 (4)0.4536 (3)0.1014 (19)
C3210.54982 (16)0.6283 (4)0.4950 (2)0.0726 (14)
N3010.82664 (15)0.4713 (3)0.9040 (2)0.106 (2)
C3260.48037 (17)0.9019 (4)0.4498 (3)0.0822 (18)
C3030.76879 (16)0.5562 (4)0.8422 (2)0.0847 (18)
C3160.66710 (14)0.5423 (3)0.7092 (2)0.0698 (14)
C3080.69055 (15)0.5936 (3)0.7474 (2)0.0732 (15)
N3050.6859 (2)1.0035 (3)0.7786 (3)0.112 (2)
C3200.52590 (16)0.6102 (4)0.5262 (2)0.0765 (16)
H3200.5051300.6492790.5300480.092*
C3230.54505 (17)0.7125 (4)0.4675 (2)0.0750 (15)
C3070.70498 (17)0.7243 (4)0.7829 (3)0.0828 (17)
C3060.73863 (15)0.6015 (3)0.8087 (2)0.0746 (15)
C3190.53317 (16)0.5344 (4)0.5513 (2)0.0747 (14)
H3190.5167050.5213080.5724230.090*
C3240.51303 (17)0.8394 (4)0.4465 (2)0.0764 (16)
C3140.64979 (18)0.4098 (4)0.6682 (2)0.0865 (18)
H3140.6544460.3483700.6644340.104*
C3150.67318 (17)0.4537 (4)0.7032 (2)0.0870 (18)
H3150.6934040.4228540.7231370.104*
C3250.56364 (18)0.7968 (4)0.4141 (2)0.0810 (16)
C3330.5898 (2)0.8133 (4)0.3816 (2)0.0877 (18)
N3120.6399 (2)0.8440 (4)0.3222 (3)0.113 (2)
C3280.43212 (19)0.9626 (4)0.4895 (3)0.094 (2)
H3280.4213020.9648440.5162770.113*
C3090.69837 (18)0.8218 (4)0.7833 (3)0.0875 (18)
C3270.46450 (19)0.9071 (4)0.4871 (3)0.092 (2)
H3270.4754590.8722230.5127210.110*
C50.5838 (2)0.4937 (5)0.5160 (3)0.101 (2)
H50.6033540.4516250.5117520.121*
C3040.7758 (2)0.4678 (4)0.8396 (3)0.112 (3)
H3040.7604630.4337200.8160740.134*
C3020.79203 (19)0.6019 (4)0.8772 (3)0.095 (2)
H3020.7888820.6640590.8805150.114*
C3220.5791 (2)0.5695 (5)0.4886 (3)0.101 (2)
H3220.5952490.5799880.4667870.121*
C3010.8200 (2)0.5553 (4)0.9073 (3)0.107 (3)
H3010.8351880.5869490.9318700.129*
C3340.5811 (3)0.8751 (6)0.3479 (4)0.116 (3)
H3340.5568670.9070160.3438750.139*
C3290.4317 (3)1.0036 (7)0.4170 (4)0.141 (4)
H3290.4192541.0356830.3910150.169*
C3050.8041 (2)0.4281 (4)0.8698 (4)0.146 (5)
H3050.8082470.3662240.8667230.175*
C3170.6395 (2)0.5837 (4)0.6777 (3)0.125 (3)
H3170.6357600.6460900.6792490.150*
C3100.7217 (2)0.8770 (4)0.8123 (4)0.124 (3)
H3100.7428750.8546340.8342940.149*
C3110.7135 (3)0.9687 (6)0.8087 (5)0.149 (5)
H3110.7292321.0073650.8296140.179*
C3300.4639 (3)0.9520 (7)0.4128 (4)0.136 (4)
H3300.4742820.9511550.3856460.163*
C3320.6238 (3)0.7676 (5)0.3850 (4)0.120 (3)
H3320.6308460.7239920.4078910.144*
C3180.6172 (2)0.5358 (4)0.6439 (3)0.118 (3)
H3180.5979770.5663980.6225220.142*
C3350.6072 (4)0.8903 (6)0.3204 (5)0.140 (4)
H3350.6017000.9366080.2986800.168*
C3310.6485 (3)0.7852 (6)0.3544 (4)0.126 (3)
H3310.6725980.7532030.3570870.151*
C3120.6649 (4)0.9503 (5)0.7517 (4)0.151 (4)
H3120.6441020.9753320.7300470.182*
C3130.6693 (3)0.8609 (5)0.7509 (3)0.123 (3)
H3130.6528640.8257450.7286810.148*
I4020.88146 (9)0.26138 (19)0.9182 (2)0.172 (2)0.4554
Zn410.8660 (4)0.4056 (6)0.9551 (3)0.114 (3)0.4554
I4010.84266 (17)0.4370 (3)1.02848 (18)0.1530 (19)0.4554
I4050.74594 (8)0.78179 (14)0.31706 (13)0.1957 (14)0.5168
Zn430.68263 (16)0.8591 (3)0.28260 (19)0.1385 (18)0.5168
I4060.64305 (12)0.82621 (17)0.20314 (11)0.2107 (16)0.5168
I5050.7621 (4)0.8065 (11)0.3546 (4)0.080*0.0329
I5060.6789 (4)0.7936 (9)0.2298 (5)0.080*0.0329
Zn530.6986 (9)0.862 (2)0.3111 (10)0.080*0.0329
I5020.8972 (4)0.2657 (8)0.8922 (3)0.080*0.06
I5010.8537 (4)0.4014 (7)1.0087 (4)0.080*0.06
Zn510.8775 (8)0.3996 (18)0.9324 (7)0.080*0.06
I4040.6270 (2)0.2787 (4)0.5541 (4)0.102 (2)0.1768
Zn420.5830 (4)0.3770 (6)0.5915 (4)0.103 (8)0.1768
I4030.5240 (4)0.3461 (8)0.6277 (4)0.209 (6)0.1768
I5040.6041 (3)0.2601 (7)0.5781 (4)0.080*0.0478
I5030.5149 (7)0.3726 (12)0.6400 (7)0.080*0.0478
Zn520.5679 (9)0.3868 (18)0.6088 (9)0.080*0.0478
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
I3040.0882 (6)0.0447 (7)0.1120 (5)0.0043 (4)0.0010 (5)0.0018 (6)
I3030.0803 (5)0.0864 (6)0.0885 (5)0.0169 (4)0.0020 (4)0.0077 (4)
I3020.210 (4)0.0507 (12)0.298 (5)0.0173 (12)0.189 (4)0.0137 (16)
I3060.1496 (12)0.0586 (6)0.1099 (9)0.0125 (7)0.0036 (8)0.0069 (6)
I3010.100 (3)0.385 (7)0.216 (5)0.064 (3)0.048 (3)0.197 (5)
Zn320.0636 (9)0.0556 (15)0.0750 (13)0.0015 (8)0.0117 (9)0.0012 (9)
I3050.1131 (11)0.0496 (7)0.1722 (15)0.0150 (6)0.0293 (9)0.0230 (7)
Zn300.085 (4)0.090 (4)0.173 (6)0.039 (3)0.065 (4)0.068 (4)
Zn330.0929 (14)0.0414 (13)0.119 (2)0.0030 (10)0.0015 (13)0.0059 (12)
N3020.064 (2)0.0338 (18)0.112 (3)0.0079 (17)0.028 (2)0.004 (2)
N3090.080 (3)0.049 (2)0.082 (3)0.009 (2)0.025 (2)0.000 (2)
N3080.083 (3)0.053 (2)0.088 (3)0.006 (2)0.020 (3)0.002 (2)
N3040.078 (3)0.036 (2)0.118 (4)0.0029 (19)0.030 (3)0.002 (2)
N3100.081 (3)0.055 (3)0.096 (3)0.003 (2)0.029 (3)0.012 (2)
N3030.076 (3)0.041 (2)0.114 (4)0.0074 (19)0.024 (2)0.006 (2)
N3070.076 (3)0.067 (3)0.078 (3)0.007 (2)0.006 (2)0.001 (2)
N3060.069 (2)0.043 (2)0.100 (3)0.0012 (18)0.023 (2)0.008 (2)
N3110.085 (3)0.072 (3)0.126 (5)0.017 (3)0.035 (3)0.010 (3)
C3210.066 (3)0.053 (3)0.087 (3)0.006 (2)0.017 (3)0.006 (2)
N3010.080 (3)0.053 (3)0.155 (5)0.018 (2)0.054 (3)0.026 (3)
C3260.072 (3)0.051 (3)0.105 (5)0.002 (2)0.031 (3)0.001 (3)
C3030.068 (3)0.049 (3)0.117 (5)0.014 (2)0.033 (3)0.008 (3)
C3160.058 (2)0.038 (2)0.100 (4)0.0074 (19)0.020 (2)0.002 (2)
C3080.063 (3)0.033 (2)0.109 (4)0.0029 (19)0.020 (3)0.001 (2)
N3050.123 (5)0.041 (3)0.172 (7)0.011 (3)0.030 (5)0.014 (3)
C3200.068 (3)0.055 (3)0.093 (4)0.003 (2)0.018 (3)0.003 (3)
C3230.074 (3)0.061 (3)0.079 (3)0.005 (3)0.012 (3)0.007 (3)
C3070.070 (3)0.045 (3)0.120 (5)0.004 (2)0.017 (3)0.003 (3)
C3060.066 (3)0.041 (2)0.104 (4)0.005 (2)0.015 (3)0.002 (2)
C3190.064 (3)0.066 (3)0.084 (3)0.006 (2)0.011 (2)0.003 (3)
C3240.067 (3)0.056 (3)0.092 (4)0.006 (2)0.023 (3)0.002 (3)
C3140.091 (4)0.044 (3)0.103 (4)0.003 (3)0.035 (3)0.003 (3)
C3150.079 (3)0.050 (3)0.112 (4)0.013 (2)0.034 (3)0.000 (3)
C3250.084 (3)0.062 (3)0.087 (4)0.001 (3)0.012 (3)0.006 (3)
C3330.096 (4)0.063 (3)0.092 (4)0.002 (3)0.011 (3)0.001 (3)
N3120.145 (6)0.051 (3)0.149 (6)0.004 (3)0.038 (5)0.007 (3)
C3280.080 (3)0.059 (3)0.126 (5)0.007 (3)0.028 (3)0.004 (3)
C3090.080 (3)0.045 (3)0.128 (5)0.005 (3)0.005 (3)0.004 (3)
C3270.081 (3)0.070 (4)0.105 (5)0.017 (3)0.029 (3)0.001 (3)
C50.110 (5)0.071 (4)0.114 (5)0.040 (4)0.003 (4)0.018 (4)
C3040.093 (4)0.048 (3)0.158 (7)0.010 (3)0.069 (4)0.001 (3)
C3020.089 (4)0.053 (3)0.119 (5)0.010 (3)0.041 (3)0.013 (3)
C3220.118 (5)0.083 (4)0.102 (5)0.034 (4)0.019 (4)0.016 (4)
C3010.094 (4)0.064 (4)0.133 (6)0.024 (3)0.060 (4)0.022 (4)
C3340.107 (5)0.101 (6)0.141 (7)0.009 (4)0.024 (5)0.042 (5)
C3290.120 (6)0.118 (7)0.160 (9)0.064 (6)0.037 (6)0.041 (6)
C3050.124 (5)0.044 (3)0.218 (10)0.016 (3)0.100 (6)0.029 (4)
C3170.123 (5)0.049 (3)0.162 (7)0.002 (3)0.081 (5)0.006 (4)
C3100.113 (5)0.047 (3)0.185 (9)0.004 (3)0.041 (5)0.022 (4)
C3110.124 (7)0.060 (4)0.254 (14)0.024 (5)0.013 (8)0.040 (6)
C3300.122 (6)0.140 (8)0.135 (7)0.061 (6)0.003 (5)0.046 (6)
C3320.152 (8)0.076 (5)0.132 (7)0.027 (5)0.031 (6)0.020 (4)
C3180.112 (5)0.052 (3)0.153 (7)0.004 (3)0.074 (5)0.002 (4)
C3350.161 (9)0.076 (5)0.182 (11)0.010 (6)0.032 (8)0.028 (6)
C3310.138 (7)0.081 (5)0.167 (9)0.016 (5)0.049 (7)0.002 (6)
C3120.192 (10)0.050 (4)0.186 (10)0.016 (5)0.031 (8)0.013 (5)
C3130.150 (7)0.053 (3)0.141 (7)0.020 (4)0.038 (6)0.010 (4)
I4020.0947 (11)0.0658 (15)0.308 (5)0.0135 (8)0.0837 (19)0.0522 (18)
Zn410.082 (3)0.063 (2)0.164 (6)0.023 (3)0.058 (3)0.032 (4)
I4010.111 (3)0.188 (3)0.138 (3)0.043 (2)0.033 (2)0.072 (2)
I4050.199 (3)0.0668 (11)0.362 (4)0.0547 (14)0.157 (3)0.0797 (19)
Zn430.201 (6)0.0347 (12)0.202 (5)0.013 (3)0.094 (4)0.002 (3)
I4060.360 (5)0.1032 (17)0.203 (3)0.120 (2)0.140 (3)0.0706 (17)
I4040.139 (6)0.036 (2)0.115 (3)0.001 (2)0.018 (4)0.0065 (17)
Zn420.139 (12)0.020 (4)0.114 (10)0.001 (4)0.066 (8)0.005 (4)
I4030.244 (9)0.144 (6)0.182 (8)0.128 (6)0.105 (6)0.053 (5)
Geometric parameters (Å, º) top
I304—Zn322.532 (3)C307—C3091.487 (8)
I303—Zn322.515 (3)C319—H3190.9500
I302—Zn302.546 (9)C314—H3140.9500
I306—Zn332.522 (4)C314—C3151.370 (8)
I301—Zn302.528 (10)C315—H3150.9500
Zn32—N3072.069 (5)C325—C3331.471 (10)
Zn32—N3062.082 (5)C333—C3341.368 (11)
I305—Zn332.533 (5)C333—C3321.345 (11)
Zn30—N311i1.985 (15)N312—C3351.319 (13)
Zn30—N3012.055 (10)N312—C3311.305 (13)
Zn33—N305ii2.113 (8)N312—Zn432.072 (9)
Zn33—N3122.106 (10)N312—Zn532.13 (3)
N302—C3081.325 (6)C328—H3280.9500
N302—C3061.334 (7)C328—C3271.407 (10)
N309—C3231.303 (8)C309—C3101.354 (10)
N309—C3241.350 (8)C309—C3131.392 (10)
N308—C3231.326 (9)C327—H3270.9500
N308—C3251.340 (8)C5—H50.9500
N304—C3081.330 (7)C5—C3221.398 (10)
N304—C3071.336 (8)C304—H3040.9500
N310—C3241.315 (9)C304—C3051.342 (9)
N310—C3251.349 (8)C302—H3020.9500
N303—C3071.338 (8)C302—C3011.382 (8)
N303—C3061.338 (7)C322—H3220.9500
N307—C3191.345 (8)C301—H3010.9500
N307—C51.332 (10)C334—H3340.9500
N307—Zn422.044 (12)C334—C3351.353 (14)
N307—Zn522.27 (3)C329—H3290.9500
N306—C3141.337 (7)C329—C3301.382 (14)
N306—C3181.324 (8)C329—Zn51iii2.48 (3)
N306—Zn422.054 (12)C305—H3050.9500
N306—Zn522.10 (3)C317—H3170.9500
N311—C3281.339 (10)C317—C3181.360 (9)
N311—C3291.308 (13)C310—H3100.9500
N311—Zn41iii2.148 (16)C310—C3111.410 (12)
N311—Zn51iii1.92 (3)C311—H3110.9500
C321—C3201.389 (9)C330—H3300.9500
C321—C3231.507 (8)C332—H3320.9500
C321—C3221.384 (9)C332—C3311.392 (13)
N301—C3011.294 (9)C318—H3180.9500
N301—C3051.336 (10)C335—H3350.9500
N301—Zn412.098 (9)C331—H3310.9500
N301—Zn512.10 (3)C312—H3120.9500
C326—C3241.485 (9)C312—C3131.356 (10)
C326—C3271.341 (11)C313—H3130.9500
C326—C3301.377 (10)I402—Zn412.540 (8)
C303—C3061.472 (7)Zn41—I4012.534 (10)
C303—C3041.357 (9)I405—Zn432.517 (6)
C303—C3021.380 (8)Zn43—I4062.569 (7)
C316—C3081.491 (7)I505—Zn532.47 (3)
C316—C3151.368 (7)I506—Zn532.62 (3)
C316—C3171.364 (8)I502—Zn512.51 (2)
N305—C3111.295 (14)I501—Zn512.58 (3)
N305—C3121.266 (13)I404—Zn422.527 (13)
N305—Zn43iv2.077 (7)Zn42—I4032.527 (14)
N305—Zn53iv2.26 (4)I504—Zn522.55 (3)
C320—H3200.9500I503—Zn522.22 (3)
C320—C3191.364 (8)
I303—Zn32—I304126.58 (11)C331—N312—Zn33126.3 (7)
N307—Zn32—I304107.8 (2)C331—N312—C335117.5 (9)
N307—Zn32—I303108.62 (19)C331—N312—Zn43114.6 (7)
N307—Zn32—N30697.4 (2)C331—N312—Zn5396.5 (11)
N306—Zn32—I304108.82 (18)N311—C328—H328120.4
N306—Zn32—I303103.7 (2)N311—C328—C327119.2 (8)
I301—Zn30—I302122.9 (5)C327—C328—H328120.4
N311i—Zn30—I302107.4 (5)C310—C309—C307122.5 (6)
N311i—Zn30—I301107.5 (5)C310—C309—C313117.1 (6)
N311i—Zn30—N301104.4 (5)C313—C309—C307120.2 (6)
N301—Zn30—I302108.5 (4)C326—C327—C328122.0 (7)
N301—Zn30—I301104.7 (5)C326—C327—H327119.0
I306—Zn33—I305121.7 (2)C328—C327—H327119.0
N305ii—Zn33—I306110.4 (3)N307—C5—H5118.2
N305ii—Zn33—I305108.7 (3)N307—C5—C322123.6 (6)
N312—Zn33—I306112.7 (3)C322—C5—H5118.2
N312—Zn33—I305101.7 (3)C303—C304—H304119.6
N312—Zn33—N305ii98.9 (4)C305—C304—C303120.8 (6)
C308—N302—C306114.7 (4)C305—C304—H304119.6
C323—N309—C324114.9 (6)C303—C302—H302120.7
C323—N308—C325113.8 (5)C303—C302—C301118.7 (6)
C308—N304—C307115.1 (4)C301—C302—H302120.7
C324—N310—C325114.8 (5)C321—C322—C5116.6 (7)
C306—N303—C307113.9 (5)C321—C322—H322121.7
C319—N307—Zn32122.7 (5)C5—C322—H322121.7
C319—N307—Zn42126.5 (6)N301—C301—C302123.8 (6)
C319—N307—Zn52105.5 (8)N301—C301—H301118.1
C5—N307—Zn32119.2 (4)C302—C301—H301118.1
C5—N307—C319117.6 (5)C333—C334—H334120.4
C5—N307—Zn42115.3 (5)C335—C334—C333119.3 (8)
C5—N307—Zn52135.9 (8)C335—C334—H334120.4
C314—N306—Zn32122.0 (3)N311—C329—H329117.1
C314—N306—Zn42121.5 (4)N311—C329—C330125.8 (8)
C314—N306—Zn52124.7 (8)N311—C329—Zn51iii49.8 (6)
C318—N306—Zn32121.6 (4)C330—C329—H329117.1
C318—N306—C314116.0 (5)C330—C329—Zn51iii174.2 (11)
C318—N306—Zn42122.5 (4)N301—C305—C304123.2 (6)
C318—N306—Zn52113.4 (8)N301—C305—H305118.4
Zn30iii—N311—Zn41iii3.1 (5)C304—C305—H305118.4
C328—N311—Zn30iii123.3 (7)C316—C317—H317120.0
C328—N311—Zn41iii120.4 (7)C318—C317—C316120.0 (6)
C328—N311—Zn51iii143.5 (10)C318—C317—H317120.0
C329—N311—Zn30iii118.6 (6)C309—C310—H310121.2
C329—N311—C328117.7 (6)C309—C310—C311117.7 (8)
C329—N311—Zn41iii121.7 (6)C311—C310—H310121.2
C329—N311—Zn51iii98.8 (8)N305—C311—C310124.2 (9)
C320—C321—C323121.4 (5)N305—C311—H311117.9
C322—C321—C320120.6 (6)C310—C311—H311117.9
C322—C321—C323118.0 (6)C326—C330—C329116.7 (10)
C301—N301—Zn30119.3 (5)C326—C330—H330121.7
C301—N301—C305116.7 (5)C329—C330—H330121.7
C301—N301—Zn41120.3 (5)C333—C332—H332120.5
C301—N301—Zn51128.2 (8)C333—C332—C331118.9 (8)
C305—N301—Zn30124.0 (5)C331—C332—H332120.5
C305—N301—Zn41122.5 (5)N306—C318—C317123.6 (6)
C305—N301—Zn51112.6 (8)N306—C318—H318118.2
C327—C326—C324121.8 (6)C317—C318—H318118.2
C327—C326—C330118.4 (7)N312—C335—C334123.2 (9)
C330—C326—C324119.6 (8)N312—C335—H335118.4
C304—C303—C306121.6 (5)C334—C335—H335118.4
C304—C303—C302116.7 (5)N312—C331—C332122.7 (9)
C302—C303—C306121.7 (5)N312—C331—H331118.7
C315—C316—C308122.2 (4)C332—C331—H331118.7
C317—C316—C308120.4 (5)N305—C312—H312117.0
C317—C316—C315117.3 (5)N305—C312—C313126.0 (10)
N302—C308—N304125.2 (5)C313—C312—H312117.0
N302—C308—C316118.0 (4)C309—C313—H313120.8
N304—C308—C316116.8 (4)C312—C313—C309118.4 (8)
Zn33iv—N305—Zn53iv39.7 (8)C312—C313—H313120.8
C311—N305—Zn33iv129.6 (6)N311i—Zn41—I402104.2 (5)
C311—N305—Zn43iv113.8 (6)N311i—Zn41—I401107.6 (4)
C311—N305—Zn53iv90.2 (10)N301—Zn41—N311i97.5 (5)
C312—N305—Zn33iv113.8 (7)N301—Zn41—I402104.0 (4)
C312—N305—C311116.6 (7)N301—Zn41—I401106.5 (5)
C312—N305—Zn43iv129.6 (7)I401—Zn41—I402131.9 (5)
C312—N305—Zn53iv152.5 (10)N305ii—Zn43—I405115.6 (3)
C321—C320—H320121.1N305ii—Zn43—I40699.4 (3)
C319—C320—C321117.9 (5)N312—Zn43—N305ii101.2 (3)
C319—C320—H320121.1N312—Zn43—I405111.5 (3)
N309—C323—N308126.6 (5)N312—Zn43—I406101.8 (3)
N309—C323—C321117.5 (6)I405—Zn43—I406124.2 (2)
N308—C323—C321115.8 (5)N305ii—Zn53—I505127.7 (15)
N304—C307—N303125.0 (5)N305ii—Zn53—I50687.3 (10)
N304—C307—C309115.9 (5)N312—Zn53—N305ii93.9 (13)
N303—C307—C309119.0 (5)N312—Zn53—I505130.3 (15)
N302—C306—N303125.7 (5)N312—Zn53—I50690.6 (11)
N302—C306—C303116.7 (5)I505—Zn53—I506114.3 (13)
N303—C306—C303117.6 (5)N311i—Zn51—N301105.2 (12)
N307—C319—C320123.5 (6)N311i—Zn51—C329i31.4 (5)
N307—C319—H319118.2N311i—Zn51—I502118.7 (12)
C320—C319—H319118.2N311i—Zn51—I50191.0 (9)
N309—C324—C326117.8 (7)N301—Zn51—C329i102.8 (11)
N310—C324—N309124.7 (6)N301—Zn51—I502119.8 (11)
N310—C324—C326117.5 (6)N301—Zn51—I50188.7 (8)
N306—C314—H314118.3C329i—Zn51—I50295.8 (9)
N306—C314—C315123.5 (5)C329i—Zn51—I501122.4 (10)
C315—C314—H314118.3I502—Zn51—I501126.7 (12)
C316—C315—C314119.3 (5)N307—Zn42—N30699.1 (4)
C316—C315—H315120.4N307—Zn42—I404108.0 (6)
C314—C315—H315120.4N307—Zn42—I403101.8 (6)
N308—C325—N310124.9 (7)N306—Zn42—I404105.5 (6)
N308—C325—C333117.4 (6)N306—Zn42—I403104.5 (6)
N310—C325—C333117.7 (6)I404—Zn42—I403133.1 (5)
C334—C333—C325122.0 (7)N307—Zn52—I50497.3 (11)
C332—C333—C325119.8 (7)N306—Zn52—N30791.1 (12)
C332—C333—C334118.2 (8)N306—Zn52—I50492.8 (11)
C335—N312—Zn33115.8 (7)N306—Zn52—I503125.1 (14)
C335—N312—Zn43127.8 (7)I503—Zn52—N307116.9 (13)
C335—N312—Zn53139.3 (11)I503—Zn52—I504125.5 (13)
Zn32—N307—C319—C320168.0 (4)C325—N308—C323—N3093.2 (8)
Zn32—N307—C5—C322168.0 (7)C325—N308—C323—C321177.8 (5)
Zn32—N306—C314—C315168.9 (6)C325—N310—C324—N3090.4 (8)
Zn32—N306—C318—C317169.4 (9)C325—N310—C324—C326178.6 (5)
Zn30iii—N311—C328—C327176.7 (5)C325—C333—C334—C335176.8 (9)
Zn30iii—N311—C329—C330178.7 (10)C325—C333—C332—C331178.9 (8)
Zn30—N301—C301—C302179.8 (8)C333—C334—C335—N3124.9 (17)
Zn30—N301—C305—C304178.8 (10)C333—C332—C331—N3120.6 (16)
Zn33iv—N305—C311—C310179.5 (8)C328—N311—C329—C3304.7 (16)
Zn33iv—N305—C312—C313179.1 (11)C328—N311—C329—Zn51iii179.8 (11)
Zn33—N312—C335—C334167.7 (10)C309—C310—C311—N3052.1 (18)
Zn33—N312—C331—C332169.1 (8)C327—C326—C324—N30922.1 (8)
N308—C325—C333—C334165.3 (7)C327—C326—C324—N310158.8 (6)
N308—C325—C333—C33215.6 (10)C327—C326—C330—C3290.7 (14)
N304—C307—C309—C310175.2 (9)C5—N307—C319—C3203.8 (9)
N304—C307—C309—C3130.3 (11)C304—C303—C306—N3021.4 (11)
N310—C325—C333—C33414.1 (10)C304—C303—C306—N303178.5 (7)
N310—C325—C333—C332165.0 (7)C304—C303—C302—C3011.2 (12)
N303—C307—C309—C3105.3 (12)C302—C303—C306—N302176.9 (7)
N303—C307—C309—C313179.8 (8)C302—C303—C306—N3033.2 (10)
N307—C5—C322—C3211.4 (12)C302—C303—C304—C3050.1 (14)
N306—C314—C315—C3160.2 (12)C322—C321—C320—C3192.2 (9)
N311—C328—C327—C3260.4 (10)C322—C321—C323—N309179.1 (6)
N311—C329—C330—C3263.6 (18)C322—C321—C323—N3080.1 (8)
C321—C320—C319—N3070.7 (8)C301—N301—C305—C3040.4 (17)
C303—C304—C305—N3010.5 (18)C334—C333—C332—C3310.2 (14)
C303—C302—C301—N3012.2 (14)C329—N311—C328—C3272.9 (11)
C316—C317—C318—N3060.6 (17)C305—N301—C301—C3021.8 (14)
C308—N302—C306—N3034.0 (10)C317—C316—C308—N302174.8 (8)
C308—N302—C306—C303175.8 (6)C317—C316—C308—N3043.7 (10)
C308—N304—C307—N3037.3 (11)C317—C316—C315—C3144.4 (11)
C308—N304—C307—C309173.2 (6)C310—C309—C313—C3123.1 (16)
C308—C316—C315—C314178.0 (7)C311—N305—C312—C3132 (2)
C308—C316—C317—C318177.5 (9)C330—C326—C324—N309153.6 (7)
N305—C312—C313—C3093 (2)C330—C326—C324—N31025.5 (9)
C320—C321—C323—N3090.3 (8)C330—C326—C327—C3280.7 (11)
C320—C321—C323—N308179.5 (5)C332—C333—C334—C3352.2 (14)
C320—C321—C322—C51.9 (11)C318—N306—C314—C3154.4 (12)
C323—N309—C324—N3103.6 (8)C335—N312—C331—C3322.9 (16)
C323—N309—C324—C326175.4 (5)C331—N312—C335—C3345.1 (17)
C323—N308—C325—N3100.6 (8)C312—N305—C311—C3101.4 (18)
C323—N308—C325—C333179.9 (5)C313—C309—C310—C3112.9 (15)
C323—C321—C320—C319177.2 (5)Zn41iii—N311—C328—C327177.8 (5)
C323—C321—C322—C5177.5 (7)Zn41iii—N311—C329—C330179.5 (10)
C307—N304—C308—N3023.0 (10)Zn41—N301—C301—C302174.2 (8)
C307—N304—C308—C316175.3 (6)Zn41—N301—C305—C304172.6 (10)
C307—N303—C306—N3020.4 (10)Zn43iv—N305—C311—C310179.2 (9)
C307—N303—C306—C303179.5 (6)Zn43iv—N305—C312—C313179.0 (10)
C307—C309—C310—C311177.9 (9)Zn43—N312—C335—C334180.0 (9)
C307—C309—C313—C312178.3 (10)Zn43—N312—C331—C332178.5 (8)
C306—N302—C308—N3042.2 (10)Zn53iv—N305—C311—C310174.9 (14)
C306—N302—C308—C316179.5 (6)Zn53iv—N305—C312—C313168 (2)
C306—N303—C307—N3045.7 (10)Zn53—N312—C335—C334148.2 (15)
C306—N303—C307—C309174.8 (6)Zn53—N312—C331—C332159.7 (13)
C306—C303—C304—C305178.3 (9)Zn51iii—N311—C328—C327176.8 (14)
C306—C303—C302—C301179.5 (7)Zn51iii—N311—C329—C330175.1 (13)
C319—N307—C5—C3224.2 (11)Zn51—N301—C301—C302158.9 (10)
C324—N309—C323—N3085.2 (8)Zn51—N301—C305—C304163.2 (12)
C324—N309—C323—C321175.8 (5)Zn42—N307—C319—C320166.5 (6)
C324—N310—C325—N3081.8 (8)Zn42—N307—C5—C322167.3 (8)
C324—N310—C325—C333178.9 (5)Zn42—N306—C314—C315173.5 (8)
C324—C326—C327—C328176.4 (5)Zn42—N306—C318—C317173.9 (10)
C324—C326—C330—C329175.1 (8)Zn52—N307—C319—C320166.5 (9)
C314—N306—C318—C3174.0 (14)Zn52—N307—C5—C322162.4 (11)
C315—C316—C308—N3022.7 (10)Zn52—N306—C314—C315146.6 (11)
C315—C316—C308—N304178.8 (7)Zn52—N306—C318—C317150.3 (13)
C315—C316—C317—C3184.9 (14)
Symmetry codes: (i) x+1/2, y+3/2, z+1/2; (ii) x, y+2, z1/2; (iii) x1/2, y+3/2, z1/2; (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
C36H24I6N12Zn3F(000) = 5856
Mr = 1582.18Dx = 1.420 Mg m3
Monoclinic, C2/cCu Kα radiation, λ = 1.54184 Å
a = 34.1537 (11) ÅCell parameters from 6545 reflections
b = 15.1026 (3) Åθ = 3.1–69.3°
c = 29.0899 (12) ŵ = 21.00 mm1
β = 99.542 (4)°T = 100 K
V = 14797.2 (8) Å3Block, colourless
Z = 80.13 × 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 HF7748 reflections with I > 2σ(I)
Varimax focusing mirrors monochromatorRint = 0.050
Detector resolution: 10 pixels mm-1θmax = 68.3°, θmin = 2.6°
profile data from ω–scansh = 4136
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 = 189
Tmin = 0.216, Tmax = 0.578l = 3135
47702 measured reflections
Refinement top
Refinement on F2Primary atom site location: dual
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.057H-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 reflectionsΔρmax = 0.87 e Å3
606 parametersΔρmin = 0.45 e Å3
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
xyzUiso*/UeqOcc. (<1)
I4030.6110 (3)1.2380 (3)0.0606 (4)0.165 (3)0.315 (13)
I4040.5199 (4)1.1593 (5)0.1465 (3)0.230 (5)0.315 (13)
I3010.88313 (13)1.23931 (16)0.42315 (18)0.1644 (19)0.5463
I3060.62783 (6)0.34752 (8)0.19090 (6)0.1221 (7)0.560 (6)
I3050.73097 (7)0.27269 (9)0.29874 (8)0.1252 (7)0.560 (6)
Zn420.5751 (4)1.1253 (6)0.1027 (5)0.129 (5)0.315 (13)
I3020.84070 (10)1.07473 (16)0.53489 (13)0.1721 (13)0.5463
Zn310.8665 (2)1.0940 (3)0.4592 (2)0.122 (2)0.5463
Zn330.67030 (9)0.36519 (17)0.26991 (12)0.0923 (9)0.560 (6)
N3120.55910 (17)0.0265 (3)0.5501 (2)0.0768 (16)
N3090.5315 (2)0.3555 (3)0.4202 (3)0.0915 (19)
N3080.56426 (18)0.2206 (3)0.4396 (2)0.0871 (18)
N3020.73190 (16)0.8115 (3)0.3190 (2)0.0877 (18)
N3100.51212 (16)0.2644 (3)0.4792 (2)0.0877 (18)
N3040.68188 (15)0.8216 (3)0.2523 (2)0.0877 (18)
N3050.62015 (16)1.0530 (3)0.1413 (2)0.0889 (18)
N3030.71819 (15)0.9493 (3)0.2795 (2)0.094 (2)
N3110.4127 (2)0.5120 (4)0.4648 (4)0.116 (3)
N3060.6860 (3)0.4983 (3)0.2811 (3)0.125 (3)
C3350.5227 (2)0.1052 (4)0.5309 (3)0.082 (2)
H3350.5019970.1440360.5362080.098*
C3340.5451 (2)0.1239 (4)0.4974 (3)0.081 (2)
C3260.5400 (2)0.2091 (4)0.4705 (3)0.079 (2)
C3250.5091 (2)0.3381 (4)0.4510 (3)0.089 (2)
N3010.82311 (18)1.0286 (3)0.4142 (3)0.118 (3)
C3270.4761 (2)0.4004 (4)0.4571 (4)0.096 (3)
C3080.70444 (19)0.7759 (3)0.2861 (3)0.083 (2)
C3240.5591 (2)0.2953 (4)0.4154 (3)0.087 (2)
N3070.6373 (3)0.3456 (4)0.3222 (3)0.129 (3)
C3070.69000 (18)0.9070 (3)0.2503 (3)0.082 (2)
C3090.66770 (19)0.9584 (3)0.2117 (3)0.090 (2)
C3360.53052 (19)0.0284 (4)0.5572 (2)0.0786 (19)
H3360.5151130.0151490.5806620.094*
C3060.73724 (18)0.8989 (3)0.3145 (3)0.089 (2)
C3310.4611 (3)0.4060 (5)0.4962 (4)0.107 (3)
H3310.4717710.3713850.5225280.129*
C3160.6988 (2)0.6799 (3)0.2860 (3)0.089 (2)
C3320.5796 (2)0.0101 (4)0.5164 (3)0.093 (2)
H3320.5990420.0515520.5103900.111*
C3210.5846 (3)0.3133 (4)0.3833 (3)0.098 (2)
C3110.6486 (2)1.0933 (4)0.1709 (3)0.114 (3)
H3110.6525651.1550520.1676690.136*
C3330.5737 (2)0.0653 (4)0.4899 (3)0.093 (2)
H3330.5893810.0765230.4664310.112*
C3300.4294 (2)0.4631 (4)0.4982 (3)0.116 (3)
H3300.4193760.4659420.5267940.139*
C3290.4286 (3)0.5070 (7)0.4259 (6)0.153 (5)
H3290.4167710.5422040.4002160.183*
C3140.7130 (3)0.5337 (5)0.3150 (4)0.122 (3)
H3140.7279410.4959990.3374860.146*
C3050.8177 (2)0.9437 (4)0.4161 (3)0.121 (3)
H3050.8335130.9110320.4402350.146*
C3030.7670 (2)0.9442 (4)0.3493 (3)0.102 (3)
C3150.7195 (3)0.6254 (4)0.3176 (4)0.121 (3)
H3150.7386010.6491420.3418570.145*
C3100.6723 (2)1.0479 (4)0.2059 (3)0.113 (3)
H3100.6922191.0788730.2264650.136*
C3040.7900 (2)0.8986 (4)0.3844 (3)0.106 (3)
H3040.7870600.8363330.3870540.127*
C3200.5791 (4)0.3798 (6)0.3491 (4)0.132 (4)
H3200.5559160.4155220.3461180.158*
C3130.6407 (3)0.9183 (4)0.1787 (3)0.129 (4)
H3130.6372550.8558950.1792720.155*
C3190.6054 (4)0.3946 (6)0.3208 (4)0.132 (4)
H3190.6009340.4419250.2989960.158*
C3010.8014 (3)1.0736 (4)0.3789 (4)0.157 (5)
H3010.8064711.1349770.3757060.188*
C3220.6187 (4)0.2623 (6)0.3834 (4)0.130 (4)
H3220.6238410.2140970.4045410.156*
C3020.7723 (2)1.0344 (4)0.3476 (3)0.127 (4)
H3020.7559711.0689840.3247730.152*
C3180.6671 (4)0.5507 (5)0.2505 (4)0.168 (5)
H3180.6487720.5257160.2257430.201*
C3230.6436 (4)0.2797 (5)0.3550 (5)0.142 (4)
H3230.6670600.2452270.3572760.170*
C3120.6184 (3)0.9685 (4)0.1444 (3)0.132 (4)
H3120.6003650.9381490.1212820.158*
C3280.4608 (3)0.4551 (6)0.4195 (4)0.144 (4)
H3280.4716520.4565280.3914800.173*
C3170.6719 (3)0.6425 (4)0.2516 (4)0.155 (5)
H3170.6566310.6785910.2286330.186*
I3030.61901 (8)1.23638 (10)0.05328 (6)0.0905 (7)0.685 (13)
Zn320.58058 (11)1.12842 (17)0.09533 (15)0.0675 (8)0.685 (13)
I3040.52665 (5)1.16175 (8)0.14331 (6)0.0929 (9)0.685 (13)
I4010.87118 (17)1.2370 (3)0.4445 (3)0.187 (3)0.4141
Zn410.8580 (3)1.0822 (6)0.4731 (3)0.126 (3)0.4141
I4020.83606 (12)1.0298 (2)0.54844 (15)0.1528 (13)0.4141
I5010.9049 (4)1.2345 (8)0.3953 (5)0.080*0.0396
Zn510.8804 (11)1.104 (2)0.4363 (10)0.080*0.0396
I5020.8508 (4)1.1233 (9)0.5111 (5)0.080*0.0396
I4050.7526 (2)0.2879 (2)0.3266 (4)0.234 (4)0.440 (6)
Zn430.6892 (3)0.3599 (3)0.2872 (3)0.156 (3)0.440 (6)
I4060.6572 (4)0.3207 (4)0.2055 (2)0.278 (5)0.440 (6)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
I4030.115 (3)0.0672 (18)0.286 (8)0.0210 (17)0.043 (3)0.026 (2)
I4040.227 (7)0.253 (9)0.178 (6)0.108 (6)0.058 (4)0.001 (4)
I3010.1279 (18)0.0425 (6)0.274 (5)0.0005 (8)0.110 (2)0.0146 (12)
I3060.1839 (15)0.0564 (6)0.1099 (9)0.0163 (7)0.0232 (9)0.0133 (5)
I3050.1261 (12)0.0568 (5)0.1889 (16)0.0180 (6)0.0151 (10)0.0388 (6)
Zn420.126 (7)0.094 (5)0.137 (8)0.017 (4)0.071 (5)0.007 (4)
I3020.1400 (18)0.1473 (19)0.196 (3)0.0300 (17)0.0695 (17)0.0597 (18)
Zn310.085 (4)0.0546 (14)0.190 (5)0.0193 (17)0.083 (3)0.039 (3)
Zn330.1193 (17)0.0357 (8)0.1112 (19)0.0059 (8)0.0127 (13)0.0042 (9)
N3120.068 (3)0.060 (3)0.089 (4)0.004 (2)0.026 (3)0.001 (3)
N3090.093 (4)0.061 (3)0.103 (5)0.013 (3)0.035 (4)0.009 (3)
N3080.078 (4)0.067 (3)0.102 (5)0.008 (3)0.028 (3)0.006 (3)
N3020.086 (3)0.048 (2)0.110 (4)0.004 (2)0.040 (3)0.005 (2)
N3100.085 (3)0.059 (3)0.099 (4)0.007 (3)0.043 (3)0.003 (3)
N3040.082 (3)0.044 (2)0.117 (4)0.005 (2)0.043 (3)0.007 (2)
N3050.086 (3)0.045 (2)0.117 (4)0.007 (2)0.038 (3)0.006 (2)
N3030.083 (3)0.043 (2)0.131 (5)0.007 (2)0.054 (3)0.005 (2)
N3110.087 (5)0.071 (3)0.160 (7)0.018 (3)0.067 (5)0.014 (4)
N3060.187 (7)0.040 (3)0.142 (6)0.013 (4)0.007 (6)0.001 (3)
C3350.073 (4)0.054 (3)0.101 (5)0.007 (3)0.037 (4)0.004 (3)
C3340.070 (4)0.062 (3)0.095 (5)0.005 (3)0.031 (4)0.004 (3)
C3260.071 (4)0.054 (3)0.097 (5)0.003 (3)0.034 (4)0.001 (3)
C3250.081 (5)0.055 (3)0.107 (6)0.001 (3)0.049 (4)0.002 (3)
N3010.093 (4)0.064 (3)0.166 (6)0.016 (3)0.070 (4)0.031 (3)
C3270.090 (5)0.047 (3)0.128 (7)0.000 (3)0.046 (5)0.005 (4)
C3080.076 (4)0.045 (3)0.116 (5)0.002 (3)0.023 (4)0.001 (3)
C3240.089 (5)0.060 (3)0.095 (5)0.000 (3)0.033 (4)0.003 (3)
N3070.191 (8)0.057 (3)0.136 (7)0.025 (4)0.021 (6)0.006 (4)
C3070.078 (4)0.042 (3)0.111 (5)0.001 (2)0.029 (4)0.004 (3)
C3090.079 (4)0.039 (2)0.132 (6)0.008 (2)0.045 (4)0.010 (3)
C3360.071 (4)0.064 (3)0.089 (5)0.008 (3)0.021 (3)0.001 (3)
C3060.073 (4)0.038 (2)0.134 (6)0.008 (2)0.050 (4)0.007 (3)
C3310.102 (6)0.069 (4)0.130 (8)0.016 (4)0.047 (5)0.002 (4)
C3160.102 (5)0.040 (3)0.113 (5)0.001 (3)0.017 (4)0.003 (3)
C3320.086 (5)0.064 (4)0.121 (7)0.023 (3)0.006 (5)0.007 (4)
C3210.111 (6)0.060 (4)0.108 (6)0.013 (4)0.023 (5)0.000 (4)
C3110.114 (5)0.046 (3)0.150 (7)0.006 (3)0.069 (5)0.004 (3)
C3330.096 (5)0.065 (4)0.113 (6)0.015 (3)0.001 (4)0.011 (3)
C3300.103 (5)0.064 (4)0.153 (8)0.019 (4)0.059 (5)0.026 (4)
C3290.128 (9)0.103 (6)0.198 (13)0.044 (6)0.062 (9)0.040 (8)
C3140.127 (7)0.053 (4)0.172 (9)0.012 (4)0.013 (6)0.012 (5)
C3050.116 (6)0.062 (4)0.155 (8)0.031 (4)0.068 (5)0.014 (4)
C3030.090 (4)0.047 (3)0.145 (7)0.006 (3)0.052 (4)0.010 (3)
C3150.117 (6)0.049 (3)0.174 (9)0.001 (3)0.042 (6)0.002 (4)
C3100.117 (6)0.061 (3)0.134 (7)0.011 (4)0.060 (5)0.004 (4)
C3040.109 (5)0.052 (3)0.129 (6)0.018 (3)0.061 (5)0.014 (3)
C3200.145 (8)0.090 (6)0.148 (9)0.001 (5)0.013 (7)0.040 (6)
C3130.143 (7)0.048 (3)0.160 (8)0.009 (4)0.082 (6)0.004 (4)
C3190.167 (10)0.084 (6)0.142 (9)0.006 (6)0.016 (8)0.033 (6)
C3010.117 (6)0.059 (4)0.246 (12)0.015 (4)0.114 (7)0.024 (5)
C3220.167 (10)0.078 (5)0.152 (10)0.007 (6)0.044 (8)0.031 (5)
C3020.109 (5)0.052 (3)0.182 (9)0.005 (3)0.086 (6)0.009 (4)
C3180.273 (14)0.057 (4)0.146 (9)0.040 (6)0.044 (9)0.001 (5)
C3230.188 (11)0.067 (5)0.174 (11)0.021 (6)0.041 (9)0.022 (6)
C3120.147 (7)0.047 (3)0.162 (8)0.009 (4)0.091 (6)0.008 (4)
C3280.117 (7)0.116 (6)0.180 (10)0.032 (5)0.030 (6)0.057 (7)
C3170.221 (11)0.047 (3)0.157 (8)0.033 (5)0.089 (8)0.011 (4)
I3030.1074 (10)0.0458 (5)0.1102 (14)0.0184 (6)0.0062 (7)0.0007 (5)
Zn320.0702 (13)0.0371 (10)0.0834 (14)0.0022 (7)0.0214 (10)0.0009 (7)
I3040.0908 (11)0.0886 (10)0.0889 (10)0.0240 (6)0.0159 (6)0.0040 (5)
I4010.155 (4)0.0826 (14)0.265 (6)0.0037 (16)0.134 (4)0.028 (2)
Zn410.090 (4)0.100 (4)0.165 (5)0.017 (2)0.049 (3)0.035 (3)
I4020.1117 (14)0.161 (3)0.168 (3)0.017 (2)0.0289 (15)0.072 (2)
I4050.240 (5)0.0805 (14)0.419 (9)0.064 (2)0.163 (6)0.096 (3)
Zn430.277 (8)0.0455 (14)0.158 (5)0.020 (3)0.071 (5)0.005 (2)
I4060.537 (13)0.142 (3)0.184 (4)0.185 (6)0.147 (6)0.088 (3)
Geometric parameters (Å, º) top
I403—Zn422.530 (10)C307—C3091.470 (9)
I404—Zn422.498 (12)C309—C3101.374 (9)
I301—Zn312.538 (6)C309—C3131.358 (9)
I306—Zn332.521 (3)C336—H3360.9500
I305—Zn332.524 (3)C306—C3031.479 (8)
Zn42—N312i2.143 (13)C331—H3310.9500
Zn42—N3052.061 (10)C331—C3301.392 (11)
I302—Zn312.519 (8)C316—C3151.343 (10)
Zn31—N311ii1.992 (9)C316—C3171.363 (10)
Zn31—N3012.059 (7)C332—H3320.9500
Zn33—N3062.093 (6)C332—C3331.372 (10)
Zn33—N3072.057 (10)C321—C3201.403 (12)
N312—C3361.323 (9)C321—C3221.393 (13)
N312—C3321.318 (10)C311—H3110.9500
N312—Zn32iii2.079 (6)C311—C3101.376 (9)
N309—C3251.299 (10)C333—H3330.9500
N309—C3241.334 (10)C330—H3300.9500
N308—C3261.331 (9)C329—H3290.9500
N308—C3241.325 (9)C329—C3281.387 (16)
N302—C3081.337 (8)C329—Zn51iv2.26 (4)
N302—C3061.343 (7)C314—H3140.9500
N310—C3261.324 (9)C314—C3151.403 (10)
N310—C3251.377 (9)C305—H3050.9500
N304—C3081.336 (8)C305—C3041.385 (9)
N304—C3071.322 (7)C303—C3041.367 (9)
N305—C3111.332 (8)C303—C3021.375 (9)
N305—C3121.283 (8)C315—H3150.9500
N305—Zn322.077 (6)C310—H3100.9500
N303—C3071.337 (7)C304—H3040.9500
N303—C3061.348 (8)C320—H3200.9500
N311—C3301.278 (11)C320—C3191.336 (14)
N311—C3291.336 (15)C313—H3130.9500
N311—Zn41iv2.195 (15)C313—C3121.379 (10)
N311—Zn51iv1.88 (4)C319—H3190.9500
N306—C3141.343 (12)C301—H3010.9500
N306—C3181.283 (13)C301—C3021.367 (9)
N306—Zn432.099 (7)C322—H3220.9500
C335—H3350.9500C322—C3231.307 (14)
C335—C3341.368 (10)C302—H3020.9500
C335—C3361.390 (9)C318—H3180.9500
C334—C3261.500 (9)C318—C3171.396 (10)
C334—C3331.361 (10)C323—H3230.9500
C325—C3271.498 (11)C312—H3120.9500
N301—C3051.298 (9)C328—H3280.9500
N301—C3011.346 (10)C317—H3170.9500
N301—Zn412.082 (10)I303—Zn322.532 (4)
N301—Zn512.26 (4)Zn32—I3042.539 (4)
C327—C3311.327 (12)I401—Zn412.546 (9)
C327—C3281.402 (12)Zn41—I4022.558 (10)
C308—C3161.462 (8)I501—Zn512.52 (2)
C324—C3211.408 (12)Zn51—I5022.56 (2)
N307—C3191.312 (13)I405—Zn432.522 (7)
N307—C3231.373 (13)Zn43—I4062.516 (7)
N307—Zn432.196 (12)
I404—Zn42—I403125.2 (5)N312—C332—H332119.1
N312i—Zn42—I403102.1 (5)N312—C332—C333121.8 (7)
N312i—Zn42—I404112.5 (5)C333—C332—H332119.1
N305—Zn42—I403104.0 (5)C320—C321—C324125.7 (9)
N305—Zn42—I404112.9 (6)C322—C321—C324119.9 (8)
N305—Zn42—N312i95.7 (5)C322—C321—C320114.4 (10)
I302—Zn31—I301126.6 (3)N305—C311—H311119.0
N311ii—Zn31—I301110.0 (5)N305—C311—C310121.9 (6)
N311ii—Zn31—I302104.2 (4)C310—C311—H311119.0
N311ii—Zn31—N301103.3 (3)C334—C333—C332119.5 (8)
N301—Zn31—I301109.8 (3)C334—C333—H333120.2
N301—Zn31—I302100.5 (4)C332—C333—H333120.2
I306—Zn33—I305124.12 (15)N311—C330—C331125.2 (11)
N306—Zn33—I306109.7 (3)N311—C330—H330117.4
N306—Zn33—I305107.7 (3)C331—C330—H330117.4
N307—Zn33—I306110.8 (3)N311—C329—H329117.0
N307—Zn33—I305101.2 (3)N311—C329—C328125.9 (9)
N307—Zn33—N306100.4 (3)N311—C329—Zn51iv56.1 (8)
C336—N312—Zn42iii115.6 (7)C328—C329—H329117.0
C336—N312—Zn32iii123.8 (6)C328—C329—Zn51iv174.1 (12)
C332—N312—Zn42iii123.9 (6)N306—C314—H314119.5
C332—N312—C336119.7 (6)N306—C314—C315121.0 (8)
C332—N312—Zn32iii115.8 (5)C315—C314—H314119.5
Zn32iii—N312—Zn42iii8.3 (4)N301—C305—H305118.5
C325—N309—C324116.2 (6)N301—C305—C304122.9 (6)
C324—N308—C326115.3 (7)C304—C305—H305118.5
C308—N302—C306114.6 (5)C304—C303—C306121.5 (5)
C326—N310—C325112.5 (8)C304—C303—C302117.6 (6)
C307—N304—C308115.8 (5)C302—C303—C306120.8 (6)
C311—N305—Zn42120.6 (5)C316—C315—C314120.6 (8)
C311—N305—Zn32119.5 (4)C316—C315—H315119.7
C312—N305—Zn42121.7 (5)C314—C315—H315119.7
C312—N305—C311116.5 (5)C309—C310—C311121.0 (6)
C312—N305—Zn32123.9 (4)C309—C310—H310119.5
C307—N303—C306114.6 (5)C311—C310—H310119.5
Zn31iv—N311—Zn41iv14.4 (4)C305—C304—H304120.2
C330—N311—Zn31iv131.9 (10)C303—C304—C305119.5 (6)
C330—N311—C329114.9 (8)C303—C304—H304120.2
C330—N311—Zn41iv118.4 (9)C321—C320—H320119.0
C330—N311—Zn51iv156.6 (12)C319—C320—C321122.1 (10)
C329—N311—Zn31iv113.2 (7)C319—C320—H320119.0
C329—N311—Zn41iv126.3 (7)C309—C313—H313120.1
C329—N311—Zn51iv87.7 (9)C309—C313—C312119.7 (6)
C314—N306—Zn33128.6 (6)C312—C313—H313120.1
C314—N306—Zn43108.3 (6)N307—C319—C320121.8 (9)
C318—N306—Zn33113.4 (6)N307—C319—H319119.1
C318—N306—C314118.0 (6)C320—C319—H319119.1
C318—N306—Zn43133.3 (7)N301—C301—H301118.8
C334—C335—H335120.5N301—C301—C302122.4 (7)
C334—C335—C336119.0 (7)C302—C301—H301118.8
C336—C335—H335120.5C321—C322—H322119.5
C335—C334—C326121.3 (7)C323—C322—C321121.1 (9)
C333—C334—C335118.8 (6)C323—C322—H322119.5
C333—C334—C326119.9 (8)C303—C302—H302120.3
N308—C326—C334115.7 (6)C301—C302—C303119.4 (6)
N310—C326—N308126.5 (6)C301—C302—H302120.3
N310—C326—C334117.8 (8)N306—C318—H318118.3
N309—C325—N310125.5 (7)N306—C318—C317123.5 (9)
N309—C325—C327119.6 (7)C317—C318—H318118.3
N310—C325—C327114.9 (9)N307—C323—H323118.5
C305—N301—Zn31122.6 (5)C322—C323—N307123.0 (11)
C305—N301—C301117.9 (5)C322—C323—H323118.5
C305—N301—Zn41114.5 (6)N305—C312—C313124.8 (6)
C305—N301—Zn51127.3 (11)N305—C312—H312117.6
C301—N301—Zn31119.3 (5)C313—C312—H312117.6
C301—N301—Zn41126.8 (5)C327—C328—H328122.2
C301—N301—Zn51107.7 (10)C329—C328—C327115.6 (12)
C331—C327—C325123.2 (7)C329—C328—H328122.2
C331—C327—C328118.8 (9)C316—C317—C318119.5 (8)
C328—C327—C325118.0 (10)C316—C317—H317120.2
N302—C308—C316118.5 (5)C318—C317—H317120.2
N304—C308—N302124.8 (5)N312i—Zn32—I303109.1 (3)
N304—C308—C316116.8 (5)N312i—Zn32—I304106.5 (3)
N309—C324—C321117.6 (7)N305—Zn32—N312i97.2 (2)
N308—C324—N309124.1 (9)N305—Zn32—I303109.3 (2)
N308—C324—C321118.3 (7)N305—Zn32—I304102.0 (3)
C319—N307—Zn33116.7 (8)I303—Zn32—I304128.27 (13)
C319—N307—C323117.6 (10)N311ii—Zn41—I401102.1 (5)
C319—N307—Zn43131.3 (7)N311ii—Zn41—I402108.7 (5)
C323—N307—Zn33125.3 (9)N301—Zn41—N311ii95.9 (5)
C323—N307—Zn43110.5 (9)N301—Zn41—I401101.4 (4)
N304—C307—N303125.0 (5)N301—Zn41—I402112.0 (5)
N304—C307—C309117.5 (5)I401—Zn41—I402131.0 (5)
N303—C307—C309117.4 (5)N311ii—Zn51—N301100.0 (15)
C310—C309—C307123.9 (5)N311ii—Zn51—C329ii36.2 (8)
C313—C309—C307120.6 (5)N311ii—Zn51—I501124.7 (16)
C313—C309—C310115.5 (6)N311ii—Zn51—I50289.8 (10)
N312—C336—C335121.1 (8)N301—Zn51—I501126.7 (16)
N312—C336—H336119.4N301—Zn51—I50281.7 (8)
C335—C336—H336119.4C329ii—Zn51—N301104.7 (16)
N302—C306—N303125.0 (5)C329ii—Zn51—I50197.8 (10)
N302—C306—C303118.5 (5)C329ii—Zn51—I502126.0 (14)
N303—C306—C303116.5 (5)I501—Zn51—I502121.3 (16)
C327—C331—H331120.3N306—Zn43—N30795.8 (4)
C327—C331—C330119.5 (8)N306—Zn43—I405119.8 (4)
C330—C331—H331120.3N306—Zn43—I40698.4 (3)
C315—C316—C308123.5 (6)N307—Zn43—I405116.4 (4)
C315—C316—C317117.4 (6)N307—Zn43—I40699.0 (3)
C317—C316—C308119.0 (6)I406—Zn43—I405122.3 (3)
Zn42iii—N312—C336—C335167.4 (5)C324—N308—C326—N3100.3 (9)
Zn42iii—N312—C332—C333165.4 (6)C324—N308—C326—C334178.9 (5)
Zn42—N305—C311—C310161.7 (9)C324—C321—C320—C319177.8 (9)
Zn42—N305—C312—C313160.7 (11)C324—C321—C322—C323177.5 (10)
Zn31iv—N311—C330—C331177.4 (6)C307—N304—C308—N3024.9 (12)
Zn31iv—N311—C329—C328179.6 (9)C307—N304—C308—C316173.8 (7)
Zn31—N301—C305—C304176.5 (8)C307—N303—C306—N3025.5 (12)
Zn31—N301—C301—C302179.6 (10)C307—N303—C306—C303176.5 (8)
Zn33—N306—C314—C315179.2 (8)C307—C309—C310—C311175.4 (9)
Zn33—N306—C318—C317178.3 (12)C307—C309—C313—C312176.1 (9)
Zn33—N307—C319—C320171.2 (9)C309—C313—C312—N3051.9 (19)
Zn33—N307—C323—C322170.2 (9)C336—N312—C332—C3333.5 (10)
N312—C332—C333—C3341.9 (11)C336—C335—C334—C326175.3 (5)
N309—C325—C327—C331156.2 (7)C336—C335—C334—C3332.0 (9)
N309—C325—C327—C32823.7 (9)C306—N302—C308—N3043.5 (12)
N309—C324—C321—C32013.3 (11)C306—N302—C308—C316175.2 (7)
N309—C324—C321—C322167.2 (7)C306—N303—C307—N3044.0 (12)
N308—C324—C321—C320167.6 (7)C306—N303—C307—C309179.3 (7)
N308—C324—C321—C32211.9 (10)C306—C303—C304—C305179.6 (9)
N302—C308—C316—C3150.8 (14)C306—C303—C302—C301176.9 (10)
N302—C308—C316—C317177.6 (10)C331—C327—C328—C3294.3 (13)
N302—C306—C303—C3042.7 (14)C332—N312—C336—C3352.4 (9)
N302—C306—C303—C302176.9 (9)C321—C320—C319—N3072.4 (17)
N310—C325—C327—C33125.1 (9)C321—C322—C323—N3073.0 (18)
N310—C325—C327—C328155.0 (7)C311—N305—C312—C3137.1 (17)
N304—C308—C316—C315179.6 (9)C333—C334—C326—N3081.3 (8)
N304—C308—C316—C3171.2 (13)C333—C334—C326—N310179.4 (6)
N304—C307—C309—C310178.4 (9)C330—N311—C329—C3280.4 (17)
N304—C307—C309—C3132.0 (13)C330—N311—C329—Zn51iv173.7 (14)
N305—C311—C310—C3090.3 (16)C329—N311—C330—C3311.6 (12)
N303—C307—C309—C3104.6 (13)C314—N306—C318—C3173 (2)
N303—C307—C309—C313175.0 (9)C305—N301—C301—C3024.8 (18)
N303—C306—C303—C304175.5 (9)C315—C316—C317—C3180.2 (18)
N303—C306—C303—C3024.9 (13)C310—C309—C313—C3124.3 (16)
N311—C329—C328—C3273.3 (17)C304—C303—C302—C3013.4 (16)
N306—C314—C315—C3160.3 (17)C320—C321—C322—C3233.0 (15)
N306—C318—C317—C3162 (2)C313—C309—C310—C3114.9 (15)
C335—C334—C326—N308178.5 (5)C319—N307—C323—C3222.4 (17)
C335—C334—C326—N3102.2 (8)C301—N301—C305—C3042.0 (16)
C335—C334—C333—C3320.9 (10)C322—C321—C320—C3192.7 (14)
C334—C335—C336—N3120.3 (8)C302—C303—C304—C3050.8 (15)
C326—N308—C324—N3091.3 (9)C318—N306—C314—C3151.8 (17)
C326—N308—C324—C321177.8 (6)C323—N307—C319—C3202.1 (16)
C326—N310—C325—N3092.5 (8)C312—N305—C311—C3106.3 (15)
C326—N310—C325—C327176.1 (5)C328—C327—C331—C3302.7 (11)
C326—C334—C333—C332176.3 (6)C317—C316—C315—C3140.5 (16)
C325—N309—C324—N3080.9 (9)Zn32iii—N312—C336—C335167.3 (4)
C325—N309—C324—C321178.2 (6)Zn32iii—N312—C332—C333167.0 (6)
C325—N310—C326—N3082.0 (8)Zn32—N305—C311—C310171.6 (8)
C325—N310—C326—C334177.2 (5)Zn32—N305—C312—C313170.6 (9)
C325—C327—C331—C330177.4 (6)Zn41iv—N311—C330—C331171.5 (6)
C325—C327—C328—C329175.8 (8)Zn41iv—N311—C329—C328172.8 (9)
N301—C305—C304—C3030.0 (16)Zn41—N301—C305—C304168.3 (9)
N301—C301—C302—C3035.6 (19)Zn41—N301—C301—C302164.1 (10)
C327—C331—C330—N3110.4 (12)Zn51iv—N311—C330—C331165 (3)
C308—N302—C306—N3032.0 (12)Zn51iv—N311—C329—C328173.3 (17)
C308—N302—C306—C303180.0 (8)Zn51—N301—C305—C304148.6 (11)
C308—N304—C307—N3030.8 (12)Zn51—N301—C301—C302157.5 (14)
C308—N304—C307—C309175.9 (7)Zn43—N306—C314—C315175.6 (9)
C308—C316—C315—C314179.0 (9)Zn43—N306—C318—C317174.5 (10)
C308—C316—C317—C318178.3 (11)Zn43—N307—C319—C320172.1 (8)
C324—N309—C325—N3101.2 (9)Zn43—N307—C323—C322174.4 (10)
C324—N309—C325—C327177.4 (5)
Symmetry codes: (i) x, y+1, z1/2; (ii) x+1/2, y+1/2, z; (iii) x, y+1, z+1/2; (iv) x1/2, y1/2, 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
C36H24I6N12Zn3F(000) = 5856
Mr = 1582.18Dx = 1.368 Mg m3
Monoclinic, C2/cCu Kα radiation, λ = 1.54184 Å
a = 34.4353 (8) ÅCell parameters from 9535 reflections
b = 15.0604 (3) Åθ = 2.6–72.4°
c = 30.1558 (14) ŵ = 20.23 mm1
β = 100.809 (3)°T = 100 K
V = 15361.6 (9) Å3Block, colourless
Z = 80.15 × 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 HF9956 reflections with I > 2σ(I)
Arc)Sec VHF Varimax focusing mirrors monochromatorRint = 0.036
Detector resolution: 10 pixels mm-1θmax = 68.2°, θmin = 2.6°
profile data from ω–scansh = 3641
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 = 1218
Tmin = 0.150, Tmax = 0.400l = 3636
54183 measured reflections
Refinement top
Refinement on F2Primary atom site location: dual
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.050H-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 reflectionsΔρmax = 1.06 e Å3
616 parametersΔρmin = 0.75 e Å3
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
xyzUiso*/UeqOcc. (<1)
I3050.37895 (11)1.2343 (2)0.44565 (11)0.1061 (9)0.4881
I3060.47501 (6)1.15293 (14)0.36272 (8)0.0798 (5)0.4881
I3040.37501 (7)0.65645 (13)0.80877 (8)0.1122 (5)0.491 (3)
I3010.11615 (3)0.23897 (5)0.58111 (6)0.2084 (8)0.89
I3030.26921 (7)0.73388 (13)0.70864 (8)0.1120 (5)0.491 (3)
Zn330.42023 (11)1.1273 (3)0.40710 (17)0.0630 (10)0.4881
I3020.15552 (6)0.0679 (2)0.47368 (7)0.2130 (11)0.89
Zn310.13220 (7)0.09078 (15)0.54703 (8)0.1347 (10)0.89
Zn320.33032 (14)0.6385 (3)0.73248 (16)0.0891 (8)0.491 (3)
N3100.48198 (13)0.7311 (3)0.52546 (15)0.0801 (12)
N3030.28082 (12)0.0513 (2)0.72445 (17)0.0778 (13)
N3120.43704 (15)1.0222 (3)0.45231 (18)0.0825 (13)
N3050.37946 (12)0.0520 (2)0.86002 (17)0.0803 (13)
N3090.46461 (15)0.6437 (3)0.58419 (19)0.0869 (15)
N3080.42963 (14)0.7764 (3)0.56155 (18)0.0827 (13)
N3110.58289 (18)0.4875 (4)0.5471 (3)0.112 (2)
N3040.31897 (13)0.1789 (2)0.74966 (18)0.0841 (14)
C3340.44955 (15)0.8708 (3)0.50434 (19)0.0710 (13)
N3020.26730 (13)0.1884 (3)0.68556 (18)0.0873 (14)
C3260.45422 (17)0.7868 (3)0.5323 (2)0.0767 (15)
C3250.48673 (16)0.6612 (3)0.5535 (2)0.0799 (16)
N3060.3147 (2)0.5043 (3)0.7215 (3)0.1128 (19)
N3010.17266 (15)0.0305 (3)0.5978 (2)0.115 (2)
C3210.41069 (19)0.6874 (4)0.6184 (2)0.0881 (17)
C3270.51925 (17)0.5992 (4)0.5506 (2)0.0860 (17)
C3350.47351 (16)0.8903 (3)0.4753 (2)0.0806 (16)
H3350.4949560.8521070.4727180.097*
C3300.56810 (19)0.5360 (4)0.5109 (3)0.103 (2)
H3300.5788470.5321080.4841750.123*
C3110.35005 (19)0.0905 (3)0.8315 (2)0.0945 (19)
H3110.3449470.1515990.8358280.113*
C3360.46667 (15)0.9672 (3)0.4487 (2)0.0785 (14)
H3360.4834000.9802990.4278740.094*
C3070.31030 (14)0.0929 (3)0.7519 (2)0.0791 (15)
C3090.33327 (14)0.0419 (3)0.7904 (2)0.0771 (15)
C3030.23114 (15)0.0568 (3)0.6583 (2)0.0882 (18)
C3240.43631 (17)0.7030 (4)0.5860 (2)0.0856 (17)
C3100.32688 (16)0.0473 (3)0.7967 (2)0.0910 (19)
H3100.3066080.0781250.7768740.109*
C3310.53587 (18)0.5939 (4)0.5132 (3)0.094 (2)
H3310.5256510.6298900.4878500.113*
C3080.29562 (16)0.2237 (3)0.7161 (2)0.0841 (16)
N3070.3608 (2)0.6567 (4)0.6796 (2)0.1136 (19)
C3060.26137 (14)0.1013 (3)0.6911 (2)0.0781 (15)
C3320.4154 (2)1.0052 (4)0.4826 (3)0.0988 (19)
H3320.3956501.0468710.4865090.119*
C3330.4199 (2)0.9293 (5)0.5094 (3)0.104 (2)
H3330.4031350.9182620.5304800.125*
C3020.22385 (19)0.0324 (3)0.6618 (3)0.111 (3)
H3020.2392850.0662680.6852610.134*
C3200.4194 (3)0.6258 (6)0.6526 (3)0.128 (3)
H3200.4433990.5933200.6562690.153*
C3010.1945 (2)0.0727 (4)0.6316 (3)0.135 (4)
H3010.1896420.1340950.6353520.162*
C3160.30184 (18)0.3215 (3)0.7166 (2)0.0910 (18)
C3040.20858 (18)0.1020 (4)0.6223 (2)0.101 (2)
H3040.2129750.1632250.6173820.121*
C3050.1794 (2)0.0550 (4)0.5937 (3)0.112 (3)
H3050.1633140.0863940.5697900.135*
C3140.2864 (3)0.4691 (5)0.6917 (4)0.134 (3)
H3140.2705030.5077830.6708870.161*
C3220.3752 (3)0.7325 (5)0.6155 (3)0.123 (3)
H3220.3672600.7747440.5921870.148*
C3290.5685 (3)0.4958 (7)0.5834 (4)0.149 (4)
H3290.5814970.4642490.6092110.178*
C3130.3615 (2)0.0828 (4)0.8213 (3)0.129 (3)
H3130.3660380.1445960.8187200.155*
C3150.2778 (2)0.3776 (4)0.6884 (3)0.127 (3)
H3150.2559610.3557250.6672600.152*
C3170.3319 (3)0.3590 (4)0.7481 (3)0.131 (3)
H3170.3485980.3231710.7695580.157*
C3120.3833 (2)0.0357 (4)0.8561 (3)0.120 (3)
H3120.4017280.0664630.8781840.144*
C3180.3368 (3)0.4503 (5)0.7474 (4)0.156 (4)
H3180.3584320.4746940.7679720.187*
C3280.5353 (3)0.5475 (6)0.5884 (3)0.137 (3)
H3280.5247090.5472760.6152940.164*
C3190.3934 (3)0.6110 (6)0.6815 (4)0.139 (3)
H3190.3994330.5658770.7037150.167*
C3230.3518 (3)0.7163 (5)0.6460 (4)0.127 (3)
H3230.3278130.7486500.6435320.152*
I4010.1194 (2)0.2490 (6)0.6046 (3)0.100 (3)0.06
Zn410.1267 (7)0.1053 (11)0.5583 (5)0.064 (5)0.06
I4020.1445 (5)0.0824 (11)0.4815 (6)0.133 (8)0.06
I4030.25457 (11)0.71928 (15)0.68475 (18)0.1985 (19)0.479 (3)
Zn420.31784 (18)0.6413 (3)0.7184 (2)0.143 (2)0.479 (3)
I4040.35696 (15)0.67325 (19)0.79753 (13)0.2052 (19)0.479 (3)
I4060.47717 (9)1.1499 (2)0.36734 (12)0.1447 (13)0.5119
Zn430.41947 (16)1.1195 (4)0.4047 (2)0.102 (2)0.5119
I4050.38551 (10)1.23866 (19)0.44224 (13)0.1021 (9)0.5119
I5010.0959 (3)0.2270 (6)0.6002 (3)0.080*0.05
I5020.1492 (4)0.1099 (12)0.4899 (5)0.080*0.05
Zn510.1293 (8)0.111 (2)0.5683 (11)0.080*0.05
I5030.2374 (4)0.6930 (11)0.6473 (5)0.080*0.0305 (9)
I5040.3219 (4)0.7049 (9)0.7734 (5)0.080*0.0305 (9)
Zn520.2982 (9)0.641 (2)0.6915 (11)0.080*0.0305 (9)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
I3050.146 (2)0.0675 (12)0.0961 (11)0.0353 (12)0.0004 (12)0.0049 (8)
I3060.0752 (7)0.0800 (9)0.0777 (8)0.0114 (6)0.0019 (6)0.0081 (6)
I3040.1582 (11)0.0613 (6)0.1042 (8)0.0133 (6)0.0089 (8)0.0054 (5)
I3010.1686 (8)0.0568 (3)0.3212 (16)0.0027 (4)0.1566 (10)0.0169 (6)
I3030.1232 (10)0.0533 (6)0.1589 (12)0.0141 (5)0.0247 (8)0.0199 (6)
Zn330.0606 (15)0.0455 (15)0.073 (2)0.0012 (10)0.0132 (13)0.0012 (12)
I3020.1223 (11)0.292 (3)0.1941 (13)0.0646 (12)0.0498 (8)0.1444 (15)
Zn310.1011 (11)0.0783 (12)0.184 (2)0.0300 (8)0.0769 (13)0.0444 (12)
Zn320.1034 (15)0.0437 (10)0.1113 (16)0.0057 (9)0.0026 (12)0.0050 (9)
N3100.082 (3)0.061 (2)0.080 (3)0.011 (2)0.028 (2)0.003 (2)
N3030.071 (2)0.0374 (16)0.109 (3)0.0041 (15)0.025 (2)0.0032 (18)
N3120.092 (3)0.063 (2)0.081 (3)0.011 (2)0.014 (3)0.004 (2)
N3050.080 (2)0.0416 (18)0.102 (3)0.0006 (17)0.028 (2)0.0043 (19)
N3090.083 (3)0.059 (2)0.101 (4)0.005 (2)0.029 (3)0.009 (2)
N3080.081 (3)0.063 (2)0.089 (3)0.007 (2)0.023 (3)0.003 (2)
N3110.088 (3)0.075 (3)0.146 (6)0.018 (3)0.047 (4)0.015 (4)
N3040.079 (2)0.0396 (18)0.116 (4)0.0030 (17)0.027 (2)0.001 (2)
C3340.071 (3)0.054 (2)0.077 (3)0.010 (2)0.012 (3)0.006 (2)
N3020.084 (3)0.0416 (19)0.119 (4)0.0083 (18)0.025 (3)0.001 (2)
C3260.075 (3)0.062 (3)0.077 (3)0.000 (2)0.026 (3)0.001 (2)
C3250.071 (3)0.060 (3)0.092 (4)0.002 (2)0.026 (3)0.000 (3)
N3060.133 (5)0.044 (2)0.158 (6)0.007 (3)0.019 (4)0.003 (3)
N3010.092 (3)0.060 (3)0.162 (5)0.020 (2)0.061 (3)0.023 (3)
C3210.092 (4)0.060 (3)0.102 (4)0.007 (3)0.007 (3)0.001 (3)
C3270.079 (3)0.059 (3)0.102 (4)0.001 (2)0.029 (3)0.000 (3)
C3350.075 (3)0.061 (3)0.089 (4)0.006 (2)0.030 (3)0.000 (3)
C3300.096 (4)0.062 (3)0.129 (5)0.005 (3)0.036 (4)0.002 (3)
C3110.109 (4)0.047 (2)0.106 (4)0.005 (2)0.034 (3)0.002 (3)
C3360.070 (3)0.066 (3)0.086 (3)0.006 (2)0.019 (3)0.004 (2)
C3070.067 (3)0.043 (2)0.112 (4)0.0012 (19)0.021 (3)0.000 (2)
C3090.064 (2)0.043 (2)0.109 (4)0.0038 (18)0.023 (3)0.001 (2)
C3030.072 (3)0.050 (2)0.123 (5)0.014 (2)0.030 (3)0.009 (3)
C3240.086 (3)0.063 (3)0.091 (4)0.000 (3)0.025 (3)0.000 (3)
C3100.084 (3)0.050 (2)0.117 (4)0.007 (2)0.040 (3)0.002 (3)
C3310.082 (3)0.065 (3)0.118 (5)0.015 (3)0.025 (4)0.001 (3)
C3080.076 (3)0.045 (2)0.119 (5)0.004 (2)0.013 (3)0.000 (3)
N3070.151 (5)0.062 (3)0.129 (5)0.007 (3)0.028 (4)0.001 (3)
C3060.070 (3)0.046 (2)0.105 (4)0.0073 (19)0.019 (3)0.005 (2)
C3320.112 (5)0.078 (4)0.103 (5)0.037 (3)0.013 (4)0.020 (3)
C3330.114 (5)0.088 (4)0.108 (5)0.037 (4)0.015 (4)0.021 (4)
C3020.100 (4)0.048 (3)0.154 (6)0.010 (3)0.058 (4)0.002 (3)
C3200.125 (6)0.112 (6)0.145 (7)0.018 (5)0.022 (6)0.033 (5)
C3010.109 (4)0.054 (3)0.200 (8)0.012 (3)0.081 (5)0.024 (4)
C3160.096 (4)0.042 (2)0.123 (5)0.004 (2)0.010 (3)0.003 (3)
C3040.097 (4)0.058 (3)0.123 (5)0.011 (3)0.042 (4)0.011 (3)
C3050.110 (4)0.063 (3)0.131 (5)0.025 (3)0.059 (4)0.016 (3)
C3140.122 (6)0.060 (4)0.204 (9)0.020 (4)0.009 (6)0.028 (5)
C3220.162 (8)0.074 (4)0.132 (7)0.012 (4)0.024 (6)0.019 (4)
C3290.134 (7)0.119 (7)0.162 (9)0.056 (6)0.049 (7)0.030 (6)
C3130.142 (6)0.052 (3)0.151 (6)0.009 (3)0.084 (5)0.003 (3)
C3150.117 (5)0.049 (3)0.187 (8)0.004 (3)0.039 (5)0.021 (4)
C3170.148 (6)0.058 (3)0.155 (7)0.023 (4)0.054 (5)0.015 (4)
C3120.118 (5)0.053 (3)0.150 (6)0.010 (3)0.073 (5)0.005 (3)
C3180.183 (8)0.052 (3)0.198 (10)0.019 (4)0.053 (7)0.001 (5)
C3280.141 (6)0.129 (6)0.126 (6)0.064 (5)0.012 (5)0.036 (5)
C3190.162 (8)0.093 (5)0.168 (9)0.014 (5)0.044 (7)0.039 (6)
C3230.135 (6)0.081 (4)0.168 (8)0.022 (4)0.033 (6)0.014 (5)
I4010.056 (3)0.081 (5)0.138 (7)0.011 (3)0.045 (4)0.007 (4)
Zn410.093 (11)0.028 (6)0.048 (8)0.004 (5)0.043 (7)0.006 (6)
I4020.112 (10)0.080 (6)0.167 (15)0.013 (6)0.073 (9)0.034 (7)
I4030.205 (3)0.0649 (11)0.363 (6)0.0509 (14)0.151 (3)0.075 (2)
Zn420.196 (6)0.0379 (11)0.213 (6)0.010 (3)0.086 (4)0.000 (3)
I4040.341 (5)0.0971 (16)0.205 (3)0.104 (2)0.124 (3)0.0651 (17)
I4060.1524 (19)0.1274 (18)0.1296 (18)0.0655 (13)0.0373 (12)0.0167 (12)
Zn430.127 (3)0.0520 (18)0.101 (3)0.0104 (15)0.047 (2)0.0058 (16)
I4050.0898 (7)0.0481 (7)0.156 (2)0.0028 (5)0.0087 (9)0.0063 (8)
Geometric parameters (Å, º) top
I305—Zn332.567 (5)C311—H3110.9500
I306—Zn332.539 (4)C311—C3101.361 (8)
I304—Zn322.531 (4)C336—H3360.9500
I301—Zn312.560 (3)C307—C3091.489 (7)
I303—Zn322.538 (5)C309—C3101.380 (7)
Zn33—N3122.098 (6)C309—C3131.360 (7)
Zn33—N305i2.127 (7)C303—C3061.458 (7)
I302—Zn312.515 (4)C303—C3021.374 (8)
Zn31—N311ii2.068 (7)C303—C3041.389 (8)
Zn31—N3012.076 (5)C310—H3100.9500
Zn32—N3062.102 (7)C331—H3310.9500
Zn32—N3072.085 (9)C308—C3161.489 (7)
N310—C3261.316 (8)N307—C3191.309 (11)
N310—C3251.341 (7)N307—C3231.345 (11)
N303—C3071.340 (6)N307—Zn422.063 (9)
N303—C3061.331 (7)N307—Zn522.26 (3)
N312—C3361.334 (7)C332—H3320.9500
N312—C3321.306 (9)C332—C3331.392 (9)
N312—Zn432.061 (7)C333—H3330.9500
N305—C3111.332 (6)C302—H3020.9500
N305—C3121.335 (7)C302—C3011.369 (8)
N305—Zn43iii2.013 (7)C320—H3200.9500
N309—C3251.331 (8)C320—C3191.379 (13)
N309—C3241.331 (8)C301—H3010.9500
N308—C3261.340 (8)C316—C3151.363 (9)
N308—C3241.325 (7)C316—C3171.386 (9)
N311—C3301.333 (10)C304—H3040.9500
N311—C3291.287 (13)C304—C3051.388 (8)
N311—Zn41iv2.04 (3)C305—H3050.9500
N311—Zn51iv2.18 (3)C314—H3140.9500
N304—C3071.333 (6)C314—C3151.408 (10)
N304—C3081.349 (7)C322—H3220.9500
C334—C3261.514 (7)C322—C3231.351 (13)
C334—C3351.344 (8)C329—H3290.9500
C334—C3331.378 (8)C329—C3281.415 (14)
N302—C3081.321 (7)C313—H3130.9500
N302—C3061.344 (6)C313—C3121.368 (8)
C325—C3271.474 (9)C315—H3150.9500
N306—C3141.309 (11)C317—H3170.9500
N306—C3181.276 (10)C317—C3181.385 (9)
N306—Zn422.068 (7)C312—H3120.9500
N306—Zn522.28 (4)C318—H3180.9500
N301—C3011.311 (9)C328—H3280.9500
N301—C3051.318 (8)C319—H3190.9500
N301—Zn412.119 (15)C323—H3230.9500
N301—Zn512.00 (3)I401—Zn412.612 (14)
C321—C3241.453 (10)Zn41—I4022.530 (17)
C321—C3201.376 (11)I403—Zn422.515 (6)
C321—C3221.388 (11)Zn42—I4042.558 (7)
C327—C3311.358 (10)I406—Zn432.504 (6)
C327—C3281.406 (9)Zn43—I4052.523 (6)
C335—H3350.9500I501—Zn512.39 (3)
C335—C3361.402 (8)I502—Zn512.58 (3)
C330—H3300.9500I503—Zn522.39 (3)
C330—C3311.423 (9)I504—Zn522.63 (3)
I306—Zn33—I305132.3 (2)C330—C331—H331119.0
N312—Zn33—I305106.7 (3)N304—C308—C316115.0 (5)
N312—Zn33—I306108.4 (2)N302—C308—N304125.5 (4)
N312—Zn33—N305i95.7 (3)N302—C308—C316119.4 (5)
N305i—Zn33—I305106.5 (2)C319—N307—Zn32116.6 (6)
N305i—Zn33—I306101.1 (2)C319—N307—C323117.2 (8)
I302—Zn31—I301126.96 (12)C319—N307—Zn42128.0 (6)
N311ii—Zn31—I301104.9 (3)C319—N307—Zn52140.7 (11)
N311ii—Zn31—I302108.7 (3)C323—N307—Zn32125.9 (6)
N311ii—Zn31—N301100.8 (2)C323—N307—Zn42114.5 (6)
N301—Zn31—I301104.5 (2)C323—N307—Zn5295.6 (10)
N301—Zn31—I302107.9 (3)N303—C306—N302125.5 (4)
I304—Zn32—I303121.9 (2)N303—C306—C303116.5 (4)
N306—Zn32—I304109.9 (3)N302—C306—C303118.0 (5)
N306—Zn32—I303109.0 (3)N312—C332—H332118.3
N307—Zn32—I304112.0 (3)N312—C332—C333123.5 (6)
N307—Zn32—I303102.6 (3)C333—C332—H332118.3
N307—Zn32—N30699.0 (3)C334—C333—C332117.6 (7)
C326—N310—C325114.0 (6)C334—C333—H333121.2
C306—N303—C307114.7 (4)C332—C333—H333121.2
C336—N312—Zn33122.5 (5)C303—C302—H302119.8
C336—N312—Zn43120.9 (5)C301—C302—C303120.3 (6)
C332—N312—Zn33118.5 (4)C301—C302—H302119.8
C332—N312—C336118.6 (5)C321—C320—H320119.8
C332—N312—Zn43119.6 (4)C321—C320—C319120.4 (8)
C311—N305—Zn33iii121.7 (3)C319—C320—H320119.8
C311—N305—C312116.7 (4)N301—C301—C302123.1 (6)
C311—N305—Zn43iii123.6 (4)N301—C301—H301118.5
C312—N305—Zn33iii121.5 (3)C302—C301—H301118.5
C312—N305—Zn43iii119.5 (4)C315—C316—C308122.6 (5)
C324—N309—C325114.5 (5)C315—C316—C317117.5 (5)
C324—N308—C326113.4 (5)C317—C316—C308119.8 (5)
Zn31iv—N311—Zn51iv19.6 (8)C303—C304—H304121.1
C330—N311—Zn31iv119.9 (7)C305—C304—C303117.9 (6)
C330—N311—Zn41iv132.0 (9)C305—C304—H304121.1
C330—N311—Zn51iv139.2 (11)N301—C305—C304124.1 (5)
C329—N311—Zn31iv120.2 (5)N301—C305—H305118.0
C329—N311—C330119.6 (7)C304—C305—H305118.0
C329—N311—Zn41iv108.4 (7)N306—C314—H314117.8
C329—N311—Zn51iv101.2 (10)N306—C314—C315124.3 (7)
Zn41iv—N311—Zn51iv7.4 (10)C315—C314—H314117.8
C307—N304—C308114.6 (4)C321—C322—H322120.0
C335—C334—C326122.1 (5)C323—C322—C321119.9 (8)
C335—C334—C333119.4 (5)C323—C322—H322120.0
C333—C334—C326118.4 (6)N311—C329—H329116.9
C308—N302—C306114.5 (4)N311—C329—C328126.3 (8)
N310—C326—N308126.6 (5)C328—C329—H329116.9
N310—C326—C334116.7 (6)C309—C313—H313119.7
N308—C326—C334116.7 (5)C309—C313—C312120.6 (5)
N310—C325—C327117.7 (7)C312—C313—H313119.7
N309—C325—N310125.2 (5)C316—C315—C314118.0 (7)
N309—C325—C327117.1 (5)C316—C315—H315121.0
C314—N306—Zn32129.3 (5)C314—C315—H315121.0
C314—N306—Zn42114.3 (5)C316—C317—H317120.9
C314—N306—Zn5289.8 (9)C318—C317—C316118.1 (7)
C318—N306—Zn32114.3 (5)C318—C317—H317120.9
C318—N306—C314116.3 (6)N305—C312—C313122.1 (5)
C318—N306—Zn42129.3 (6)N305—C312—H312119.0
C318—N306—Zn52153.6 (10)C313—C312—H312119.0
C301—N301—Zn31124.7 (4)N306—C318—C317125.6 (8)
C301—N301—C305117.4 (5)N306—C318—H318117.2
C301—N301—Zn41116.0 (6)C317—C318—H318117.2
C301—N301—Zn51108.9 (10)C327—C328—C329114.9 (10)
C305—N301—Zn31117.7 (4)C327—C328—H328122.6
C305—N301—Zn41126.4 (6)C329—C328—H328122.6
C305—N301—Zn51132.9 (10)N307—C319—C320122.7 (8)
C320—C321—C324122.6 (7)N307—C319—H319118.7
C320—C321—C322116.2 (8)C320—C319—H319118.7
C322—C321—C324121.2 (6)N307—C323—C322123.4 (8)
C331—C327—C325122.0 (6)N307—C323—H323118.3
C331—C327—C328118.5 (6)C322—C323—H323118.3
C328—C327—C325119.4 (8)N311ii—Zn41—N301100.4 (8)
C334—C335—H335120.2N311ii—Zn41—I401121.0 (11)
C334—C335—C336119.6 (5)N311ii—Zn41—I40293.1 (8)
C336—C335—H335120.2N301—Zn41—I401106.0 (7)
N311—C330—H330120.8N301—Zn41—I40299.1 (8)
N311—C330—C331118.5 (8)I402—Zn41—I401131.8 (10)
C331—C330—H330120.8N306—Zn42—I403115.8 (3)
N305—C311—H311118.1N306—Zn42—I40499.7 (3)
N305—C311—C310123.7 (5)N307—Zn42—N306100.8 (3)
C310—C311—H311118.2N307—Zn42—I403112.2 (3)
N312—C336—C335121.0 (6)N307—Zn42—I404101.5 (3)
N312—C336—H336119.5I403—Zn42—I404123.6 (3)
C335—C336—H336119.5N312—Zn43—I406106.8 (3)
N303—C307—C309118.1 (4)N312—Zn43—I405107.1 (3)
N304—C307—N303125.0 (4)N305i—Zn43—N312100.5 (3)
N304—C307—C309116.7 (4)N305i—Zn43—I406107.0 (3)
C310—C309—C307122.2 (4)N305i—Zn43—I405110.1 (3)
C313—C309—C307120.5 (4)I406—Zn43—I405123.1 (3)
C313—C309—C310117.3 (5)N311ii—Zn51—I501103.5 (12)
C302—C303—C306120.9 (5)N311ii—Zn51—I50292.0 (12)
C302—C303—C304117.1 (5)N301—Zn51—N311ii99.5 (15)
C304—C303—C306121.9 (5)N301—Zn51—I501129.8 (15)
N309—C324—C321117.4 (5)N301—Zn51—I50295.7 (12)
N308—C324—N309126.1 (7)I501—Zn51—I502127.0 (15)
N308—C324—C321116.5 (6)N306—Zn52—I503130.0 (16)
C311—C310—C309119.1 (5)N306—Zn52—I50486.9 (11)
C311—C310—H310120.5N307—Zn52—N30689.0 (12)
C309—C310—H310120.5N307—Zn52—I503129.7 (16)
C327—C331—C330122.0 (6)N307—Zn52—I50488.5 (11)
C327—C331—H331119.0I503—Zn52—I504119.2 (15)
Zn33—N312—C336—C335170.7 (4)C324—C321—C322—C323179.7 (7)
Zn33—N312—C332—C333169.4 (6)C310—C309—C313—C3122.2 (13)
Zn33iii—N305—C311—C310170.0 (6)C331—C327—C328—C3291.4 (12)
Zn33iii—N305—C312—C313169.0 (8)C308—N304—C307—N3030.9 (10)
Zn31iv—N311—C330—C331175.7 (4)C308—N304—C307—C309175.6 (6)
Zn31iv—N311—C329—C328179.5 (9)C308—N302—C306—N3031.3 (9)
Zn31—N301—C301—C302172.7 (7)C308—N302—C306—C303178.8 (6)
Zn31—N301—C305—C304172.8 (7)C308—C316—C315—C314180.0 (8)
Zn32—N306—C314—C315177.8 (8)C308—C316—C317—C318179.8 (10)
Zn32—N306—C318—C317177.5 (11)C306—N303—C307—N3044.7 (9)
Zn32—N307—C319—C320170.4 (9)C306—N303—C307—C309179.3 (5)
Zn32—N307—C323—C322171.9 (7)C306—N302—C308—N3043.1 (10)
N310—C325—C327—C33120.8 (7)C306—N302—C308—C316173.1 (6)
N310—C325—C327—C328155.3 (7)C306—C303—C302—C301177.7 (8)
N303—C307—C309—C3104.5 (9)C306—C303—C304—C305177.5 (7)
N303—C307—C309—C313174.9 (7)C332—N312—C336—C3353.1 (8)
N312—C332—C333—C3341.9 (11)C333—C334—C326—N310177.8 (5)
N305—C311—C310—C3091.3 (12)C333—C334—C326—N3082.1 (7)
N309—C325—C327—C331159.9 (5)C333—C334—C335—C3363.5 (8)
N309—C325—C327—C32824.0 (8)C302—C303—C306—N3030.8 (10)
N311—C330—C331—C3271.7 (9)C302—C303—C306—N302179.4 (7)
N311—C329—C328—C3275.4 (17)C302—C303—C304—C3052.6 (11)
N304—C307—C309—C310179.5 (6)C320—C321—C324—N30913.6 (9)
N304—C307—C309—C3130.2 (10)C320—C321—C324—N308165.2 (7)
N304—C308—C316—C315172.3 (8)C320—C321—C322—C3231.5 (12)
N304—C308—C316—C3174.4 (11)C301—N301—C305—C3041.5 (14)
C334—C335—C336—N3121.0 (8)C316—C317—C318—N3064 (2)
N302—C308—C316—C3154.3 (12)C304—C303—C306—N303179.3 (7)
N302—C308—C316—C317179.0 (8)C304—C303—C306—N3020.6 (10)
C326—N310—C325—N3093.9 (7)C304—C303—C302—C3012.3 (13)
C326—N310—C325—C327175.3 (4)C305—N301—C301—C3021.1 (14)
C326—N308—C324—N3091.4 (8)C314—N306—C318—C3173.6 (18)
C326—N308—C324—C321179.9 (4)C322—C321—C324—N309164.4 (6)
C326—C334—C335—C336177.1 (4)C322—C321—C324—N30816.8 (8)
C326—C334—C333—C332178.5 (6)C322—C321—C320—C3190.5 (13)
C325—N310—C326—N3084.8 (7)C329—N311—C330—C3311.9 (11)
C325—N310—C326—C334175.3 (4)C313—C309—C310—C3113.2 (11)
C325—N309—C324—N3082.2 (8)C315—C316—C317—C3183.3 (15)
C325—N309—C324—C321179.2 (5)C317—C316—C315—C3143.2 (14)
C325—C327—C331—C330177.9 (5)C312—N305—C311—C3106.8 (11)
C325—C327—C328—C329174.9 (8)C318—N306—C314—C3153.5 (16)
N306—C314—C315—C3163.5 (16)C328—C327—C331—C3301.8 (10)
C321—C320—C319—N3073.5 (16)C319—N307—C323—C3222.0 (14)
C321—C322—C323—N3070.9 (14)C323—N307—C319—C3204.1 (15)
C335—C334—C326—N3102.9 (7)Zn41iv—N311—C330—C331177.6 (7)
C335—C334—C326—N308177.2 (5)Zn41iv—N311—C329—C328173.9 (10)
C335—C334—C333—C3322.2 (10)Zn41—N301—C301—C302176.2 (11)
C330—N311—C329—C3285.7 (16)Zn41—N301—C305—C304176.0 (11)
C311—N305—C312—C3137.8 (13)Zn42—N306—C314—C315177.9 (9)
C336—N312—C332—C3334.5 (10)Zn42—N306—C318—C317178.0 (10)
C307—N303—C306—N3024.9 (9)Zn42—N307—C319—C320177.8 (8)
C307—N303—C306—C303175.2 (6)Zn42—N307—C323—C322176.5 (8)
C307—N304—C308—N3023.3 (10)Zn43—N312—C336—C335166.8 (4)
C307—N304—C308—C316173.0 (6)Zn43—N312—C332—C333165.5 (6)
C307—C309—C310—C311177.4 (7)Zn43iii—N305—C311—C310169.1 (6)
C307—C309—C313—C312178.4 (8)Zn43iii—N305—C312—C313168.3 (8)
C309—C313—C312—N3053.5 (16)Zn51iv—N311—C330—C331179.7 (14)
C303—C302—C301—N3011.6 (15)Zn51iv—N311—C329—C328175.4 (13)
C303—C304—C305—N3012.3 (13)Zn51—N301—C301—C302172.3 (13)
C324—N309—C325—N3100.7 (7)Zn51—N301—C305—C304170.1 (14)
C324—N309—C325—C327178.5 (4)Zn52—N306—C314—C315179.1 (13)
C324—N308—C326—N3102.4 (7)Zn52—N306—C318—C317174 (2)
C324—N308—C326—C334177.7 (4)Zn52—N307—C319—C320147.3 (15)
C324—C321—C320—C319177.6 (8)Zn52—N307—C323—C322159.6 (12)
Symmetry codes: (i) x, y+1, z1/2; (ii) x1/2, y1/2, 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 = 4901.17Dx = 1.353 Mg m3
Monoclinic, C2/cCu Kα radiation, λ = 1.54184 Å
a = 78.3675 (18) ÅCell parameters from 15771 reflections
b = 14.9505 (2) Åθ = 2.6–71.5°
c = 41.6842 (7) ŵ = 19.40 mm1
β = 99.853 (2)°T = 100 K
V = 48118.2 (15) Å3Block, light yellow
Z = 80.17 × 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 HF31204 reflections with I > 2σ(I)
Varimax focusing mirrors monochromatorRint = 0.095
Detector resolution: 10 pixels mm-1θmax = 68.3°, θmin = 2.2°
profile data from ω–scansh = 9494
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 = 1817
Tmin = 0.096, Tmax = 0.399l = 4950
148464 measured reflections
Refinement top
Refinement on F2Primary atom site location: dual
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.167H-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 reflectionsΔρmax = 1.64 e Å3
1906 parametersΔρmin = 1.75 e Å3
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
xyzUiso*/UeqOcc. (<1)
I3170.89768 (2)0.02429 (10)0.59109 (5)0.0827 (5)
I3040.41364 (7)0.4977 (3)0.74037 (17)0.0612 (17)0.59 (3)
I3090.54879 (3)0.89098 (13)0.71658 (5)0.1008 (7)
I3180.89381 (3)0.10214 (12)0.48753 (6)0.0988 (7)
I3010.37886 (7)0.4001 (3)0.39943 (16)0.0794 (14)0.70 (2)
I3030.36476 (6)0.3446 (6)0.74370 (19)0.0769 (18)0.59 (3)
I4110.72876 (19)0.4798 (10)0.7617 (6)0.196 (8)0.43 (2)
I3100.60214 (4)0.97237 (11)0.76615 (5)0.1192 (10)
I3140.74670 (15)0.4779 (6)0.8970 (2)0.092 (2)0.69 (4)
I3020.43365 (9)0.5011 (3)0.43253 (11)0.0867 (16)0.70 (2)
I3060.55898 (6)0.0370 (2)0.84120 (10)0.0677 (13)0.562 (10)
I3050.55877 (7)0.0349 (3)0.94696 (8)0.0717 (13)0.562 (10)
I4080.5817 (3)0.9808 (8)1.0591 (4)0.1147 (19)0.4043
I3130.69794 (9)0.3298 (8)0.9065 (2)0.103 (3)0.69 (4)
I4120.72881 (15)0.4308 (9)0.6557 (5)0.151 (5)0.43 (2)
I4070.53274 (19)0.8317 (13)1.0682 (3)0.134 (6)0.4043
I3150.71758 (7)0.3863 (4)0.55730 (16)0.0861 (15)0.514 (3)
I3160.77129 (14)0.4839 (5)0.60026 (15)0.109 (2)0.514 (3)
Zn350.57874 (5)0.85781 (18)0.74739 (7)0.0715 (10)
Zn320.39636 (8)0.3532 (5)0.73782 (17)0.049 (3)0.59 (3)
Zn440.5638 (3)0.8395 (16)1.0587 (5)0.0678 (19)0.4043
Zn370.72888 (12)0.3352 (6)0.8965 (2)0.060 (3)0.69 (4)
Zn310.40997 (11)0.3823 (5)0.42391 (15)0.0623 (15)0.70 (2)
Zn390.88472 (5)0.12100 (18)0.54282 (9)0.0741 (9)
Zn360.71782 (14)0.3994 (8)0.7089 (5)0.147 (11)0.43 (2)
Zn330.54779 (9)0.0956 (4)0.89144 (17)0.0511 (17)0.562 (10)
Zn380.74833 (14)0.3649 (6)0.5866 (2)0.074 (4)0.514 (3)
N3100.4603 (3)0.0354 (10)0.8710 (4)0.057 (4)
N3140.5580 (2)0.5584 (9)0.8659 (3)0.049 (4)
N3200.6303 (2)0.5288 (9)0.6915 (3)0.045 (4)
N3090.4325 (2)0.0147 (9)0.8469 (4)0.052 (3)
N3260.7278 (2)0.0699 (10)0.7029 (4)0.053 (4)
N3020.4019 (3)0.2089 (9)0.5786 (4)0.058 (4)
N3150.5564 (2)0.5582 (8)0.9225 (3)0.048 (4)
N3160.5642 (2)0.6921 (8)0.8980 (3)0.051 (4)
N3040.3952 (2)0.0719 (9)0.6015 (4)0.055 (4)
N3050.3876 (3)0.2435 (10)0.5540 (5)0.067 (5)
N3210.6025 (2)0.4781 (11)0.6679 (4)0.056 (4)
N3130.5500 (3)0.2348 (10)0.8898 (5)0.065 (4)
N3070.4098 (3)0.2696 (11)0.7725 (4)0.059 (5)
N3180.5743 (3)0.7858 (10)0.7886 (4)0.069 (5)
N3190.5899 (3)0.7583 (9)0.7237 (4)0.054 (4)
N3230.5785 (3)0.2354 (11)0.5911 (4)0.064 (5)
N3080.4575 (3)0.0977 (11)0.8400 (4)0.060 (4)
C3600.6134 (3)0.5358 (9)0.6845 (4)0.041 (4)
N3270.7245 (3)0.0549 (10)0.7593 (4)0.059 (4)
N3280.7331 (2)0.1928 (10)0.7374 (4)0.054 (4)
N3030.3962 (3)0.0853 (11)0.5447 (4)0.066 (5)
N3300.7461 (3)0.2972 (11)0.6301 (4)0.074 (6)
N3240.6916 (3)0.4152 (11)0.6978 (6)0.071 (5)
N3060.3989 (3)0.2872 (11)0.6948 (5)0.071 (5)
N3330.7696 (3)0.0260 (13)0.5090 (4)0.066 (5)
N3350.7433 (3)0.2540 (12)0.4291 (4)0.062 (5)
N3010.4103 (3)0.3124 (11)0.4672 (4)0.076 (5)
N3250.7203 (3)0.2588 (12)0.7146 (5)0.069 (5)
N3120.5216 (3)0.0768 (13)0.8803 (6)0.075 (6)
C3210.4292 (3)0.1490 (11)0.8137 (5)0.052 (5)
C3450.5614 (3)0.6906 (12)0.9549 (4)0.050 (5)
N3220.6274 (2)0.3956 (11)0.6596 (4)0.055 (4)
N3320.7980 (3)0.0206 (10)0.5319 (4)0.059 (5)
C3630.5991 (3)0.3486 (11)0.6335 (4)0.053 (5)
C3240.4403 (3)0.0859 (10)0.8344 (4)0.049 (4)
C3420.5555 (3)0.5166 (11)0.8927 (4)0.050 (4)
C3810.7282 (3)0.1867 (13)0.7932 (5)0.052 (5)
C3070.3938 (3)0.0362 (12)0.5699 (5)0.058 (5)
C3090.3915 (3)0.0602 (12)0.5665 (5)0.056 (5)
C3610.6107 (3)0.4106 (13)0.6552 (5)0.050 (5)
N3110.4215 (3)0.2759 (11)0.9005 (4)0.064 (4)
N3170.5638 (3)0.7828 (11)1.0134 (4)0.069 (6)
N3290.7294 (3)0.2747 (12)0.8524 (4)0.063 (5)
N3360.8583 (3)0.1058 (13)0.5369 (5)0.076 (6)
C3520.5666 (3)0.6968 (11)0.8421 (4)0.053 (5)
C3250.4434 (3)0.0418 (12)0.8639 (4)0.054 (4)
C3560.5886 (3)0.6386 (13)0.6868 (5)0.057 (5)
H3560.5819370.6036990.6700860.069*
C3380.5540 (3)0.3698 (12)0.9201 (5)0.063 (5)
H3380.5548950.3982330.9407430.075*
C3030.4036 (3)0.2188 (12)0.5216 (4)0.061 (5)
C3040.4062 (3)0.3119 (13)0.5229 (5)0.064 (5)
H3040.4057780.3449560.5421590.076*
C3570.6055 (3)0.6155 (12)0.6976 (4)0.046 (4)
C3800.7324 (3)0.1545 (11)0.7095 (5)0.054 (5)
C3540.5762 (4)0.8258 (13)0.8181 (5)0.069 (7)
H3540.5804680.8851830.8207940.083*
C3160.3988 (3)0.1995 (12)0.6353 (4)0.057 (5)
N3340.7936 (2)0.1088 (12)0.4988 (5)0.064 (5)
C3780.7249 (3)0.0213 (13)0.7288 (5)0.059 (5)
C3060.4005 (3)0.1705 (12)0.5496 (5)0.058 (5)
C3080.3986 (3)0.1542 (11)0.6038 (5)0.055 (5)
C3880.7371 (3)0.2069 (11)0.6818 (5)0.051 (5)
C3430.5606 (3)0.6455 (11)0.9235 (4)0.050 (4)
N3310.7605 (4)0.2630 (14)0.5650 (6)0.089 (6)
C3150.4029 (4)0.2935 (14)0.6408 (5)0.069 (6)
H3150.4058660.3280910.6234050.082*
C3390.5530 (3)0.4177 (11)0.8915 (5)0.052 (4)
C3410.5482 (3)0.2828 (12)0.8631 (6)0.066 (5)
H3410.5455910.2524460.8428500.079*
C3440.5625 (3)0.6477 (11)0.8696 (4)0.050 (4)
C3270.4359 (3)0.1218 (13)0.8756 (5)0.058 (4)
C3790.7287 (3)0.1422 (12)0.7619 (5)0.052 (4)
C3620.6369 (3)0.4556 (12)0.6784 (4)0.051 (5)
C3640.5828 (3)0.3349 (13)0.6349 (5)0.064 (6)
H3640.5779850.3624620.6518260.076*
C3550.5808 (3)0.7098 (13)0.6990 (5)0.055 (5)
H3550.5692230.7253030.6902440.066*
C3290.4121 (4)0.2167 (14)0.8808 (5)0.071 (5)
H3290.4000580.2282890.8752080.085*
C3340.4859 (3)0.0501 (14)0.8675 (6)0.066 (6)
C3050.4095 (3)0.3529 (13)0.4953 (5)0.063 (5)
H3050.4114610.4156270.4962630.076*
C3200.4126 (3)0.1374 (15)0.8064 (5)0.063 (6)
H3200.4073050.0882620.8152400.076*
C3890.7412 (3)0.2939 (13)0.6843 (6)0.068 (6)
H3890.7405870.3242990.7041090.082*
C3480.5690 (3)0.8184 (12)0.9884 (5)0.063 (6)
H3480.5741970.8760430.9907540.075*
C3510.5649 (4)0.6574 (11)0.8111 (5)0.068 (7)
H3510.5612070.5969910.8081340.081*
C3530.5719 (4)0.7806 (13)0.8437 (5)0.070 (7)
H3530.5727410.8109710.8639550.084*
C3970.7773 (3)0.0903 (17)0.4945 (5)0.067 (6)
C3820.7240 (4)0.1411 (15)0.8196 (5)0.072 (7)
H3820.7207970.0797550.8180380.086*
C3370.5536 (3)0.2780 (13)0.9168 (6)0.072 (6)
H3370.5562210.2436330.9362310.086*
C4010.7367 (4)0.2032 (18)0.4494 (6)0.079 (7)
H4010.7245690.2036780.4493340.094*
C4060.8226 (4)0.0727 (17)0.5247 (6)0.076 (7)
C3190.4025 (3)0.1974 (16)0.7853 (5)0.069 (7)
H3190.3903520.1879190.7798670.083*
C3980.8038 (3)0.0527 (17)0.5171 (5)0.068 (6)
C3750.7228 (3)0.0747 (14)0.7247 (6)0.064 (6)
C3110.3864 (4)0.1866 (13)0.5288 (6)0.080 (6)
H3110.3839760.2079210.5070270.096*
C3140.4026 (4)0.3316 (14)0.6686 (5)0.070 (6)
H3140.4052030.3936340.6707370.085*
C3230.4264 (3)0.2841 (15)0.7828 (5)0.065 (6)
H3230.4314520.3356960.7750040.078*
C3260.4667 (3)0.0332 (13)0.8589 (5)0.062 (4)
C3700.6559 (3)0.4405 (13)0.6853 (5)0.057 (5)
C3650.5725 (4)0.2818 (17)0.6127 (6)0.080 (8)
H3650.5604320.2790790.6133050.096*
C3960.7813 (3)0.0308 (15)0.5262 (5)0.062 (6)
C3400.5500 (3)0.3749 (11)0.8626 (5)0.057 (5)
H3400.5490540.4067650.8426250.069*
C3590.6067 (4)0.7413 (14)0.7332 (6)0.068 (6)
H3590.6132610.7783350.7493540.081*
C4000.7476 (3)0.1479 (14)0.4714 (5)0.061 (6)
H4000.7427000.1095380.4855980.074*
C3490.5675 (3)0.7766 (13)0.9583 (6)0.064 (6)
H3490.5705970.8072520.9402520.077*
C3500.5684 (4)0.7040 (14)0.7857 (5)0.077 (8)
H3500.5665740.6766190.7648020.092*
O1A0.5051 (3)0.2559 (14)0.8004 (6)0.070 (7)0.633
H1A0.5018050.2138990.8113520.104*0.633
C3100.3887 (4)0.0956 (13)0.5354 (6)0.070 (6)
H3100.3883330.0557940.5174990.084*
C3460.5566 (4)0.6518 (14)0.9810 (5)0.079 (8)
H3460.5522920.5922850.9794270.095*
C3180.3953 (4)0.1992 (14)0.6915 (5)0.077 (6)
H3180.3926640.1666170.7095580.092*
C3280.4182 (3)0.1401 (15)0.8678 (5)0.066 (5)
H3280.4106400.1014270.8540610.080*
C3170.3953 (4)0.1552 (15)0.6620 (5)0.078 (6)
H3170.3929390.0928950.6605760.093*
C3350.4958 (4)0.012 (2)0.8922 (8)0.097 (10)
H3350.4907170.0265340.9059760.116*
C3990.7651 (3)0.1490 (14)0.4725 (5)0.062 (5)
C7A0.4679 (4)0.4525 (12)0.7584 (6)0.052 (7)0.633
O2A0.4768 (3)0.4716 (15)0.7082 (6)0.076 (7)0.633
C4A0.4655 (3)0.3546 (13)0.7506 (7)0.054 (7)0.633
C3760.7216 (4)0.1131 (13)0.6926 (6)0.082 (8)
H3760.7219730.0761970.6741540.098*
C3900.7464 (4)0.3418 (15)0.6585 (6)0.076 (7)
H3900.7499090.4025280.6608270.091*
C3850.7332 (4)0.2776 (16)0.7981 (5)0.075 (7)
H3850.7362560.3108590.7805350.090*
C3680.6837 (3)0.471 (2)0.7157 (10)0.118 (14)
H3680.6906350.5010420.7332520.141*
C3580.6151 (3)0.6698 (18)0.7201 (6)0.075 (7)
H3580.6271570.6596670.7267650.089*
C3130.3917 (4)0.1202 (12)0.5915 (6)0.073 (6)
H3130.3928870.1002370.6134290.087*
C3020.4047 (4)0.1763 (12)0.4927 (5)0.088 (7)
H3020.4033960.1132420.4907440.105*
C3930.7744 (4)0.1113 (19)0.5395 (7)0.084 (6)
C3120.3900 (3)0.2116 (12)0.5840 (6)0.069 (5)
H3120.3905830.2529220.6014640.082*
C3330.4939 (3)0.103 (3)0.8484 (8)0.102 (11)
H3330.4875330.1316260.8298640.123*
C4040.8508 (4)0.045 (3)0.5550 (7)0.106 (12)
H4040.8579310.0159220.5727230.127*
C3770.7199 (4)0.2068 (18)0.6892 (7)0.101 (10)
H3770.7184950.2325900.6680890.122*
C3840.7337 (3)0.3171 (16)0.8268 (5)0.068 (6)
H3840.7372230.3778760.8290840.082*
C3A0.4518 (3)0.3271 (14)0.7272 (6)0.051 (7)0.633
H3A0.4445290.3705270.7151260.061*0.633
C2A0.4487 (4)0.2365 (15)0.7209 (7)0.059 (7)0.633
H2A0.4390720.2178110.7051800.070*0.633
C5A0.4768 (3)0.2923 (16)0.7679 (7)0.065 (7)0.633
O3A0.4585 (3)0.4282 (15)0.8079 (6)0.069 (6)0.633
C3310.4459 (4)0.1871 (15)0.8938 (7)0.082 (6)
H3310.4581710.1828020.8971620.098*
C3470.5579 (4)0.6979 (13)1.0105 (5)0.089 (10)
H3470.5546940.6688441.0288130.107*
C3740.7214 (4)0.1357 (16)0.7504 (7)0.087 (9)
H3740.7207550.1142110.7716520.105*
C3920.7575 (4)0.1397 (17)0.5298 (5)0.077 (5)
H3920.7502500.1056480.5135910.092*
C3360.5133 (4)0.026 (2)0.8986 (8)0.099 (10)
H3360.5198380.0014710.9172300.118*
C3690.6662 (4)0.4863 (17)0.7106 (8)0.095 (10)
H3690.6612100.5271930.7238200.114*
C3830.7245 (4)0.1882 (16)0.8484 (5)0.080 (8)
H3830.7213240.1576230.8664070.097*
C3730.7209 (3)0.2290 (14)0.7438 (6)0.065 (6)
H3730.7210320.2701820.7612180.078*
C3220.4370 (3)0.2280 (15)0.8044 (7)0.075 (7)
H3220.4487840.2421580.8124580.090*
C8A0.4736 (4)0.5099 (14)0.7363 (7)0.058 (7)0.633
C4670.6054 (10)0.262 (4)0.627 (3)0.076 (9)0.164
H4670.6168670.2441340.6360680.091*0.164
C3870.7372 (4)0.1598 (15)0.6524 (5)0.088 (9)
H3870.7344710.0980490.6498500.105*
C11A0.4656 (5)0.5793 (17)0.7935 (7)0.074 (9)0.633
H11A0.4626130.6028090.8129550.089*0.633
C3010.4077 (5)0.2278 (15)0.4666 (5)0.096 (8)
H3010.4079040.1977800.4465480.115*
C3720.6818 (5)0.377 (3)0.6738 (10)0.121 (13)
H3720.6872780.3394660.6602350.145*
C4080.8487 (4)0.142 (2)0.5123 (8)0.115 (13)
H4080.8541230.1781250.4981990.138*
C3710.6636 (4)0.386 (2)0.6656 (7)0.099 (11)
H3710.6570730.3558360.6474880.119*
C4070.8309 (4)0.131 (2)0.5053 (9)0.125 (15)
H4070.8242700.1624860.4876410.149*
C4660.5945 (12)0.204 (5)0.607 (4)0.093 (12)0.164
H4660.5979490.1443000.6041310.112*0.164
C5020.7587 (10)0.287 (4)0.443 (3)0.096 (13)0.21 (7)
H5020.7612050.3484080.4404340.115*0.21 (7)
C3910.7503 (4)0.2149 (17)0.5421 (7)0.085 (6)
H3910.7386020.2316090.5346610.103*
C3950.7767 (5)0.238 (2)0.5754 (9)0.118 (9)
H3950.7834300.2724830.5922250.142*
C3320.5124 (5)0.113 (2)0.8567 (9)0.110 (11)
H3320.5179850.1509750.8432130.132*
C3300.4379 (4)0.2607 (18)0.9076 (7)0.091 (7)
H3300.4448770.2994030.9224970.110*
C3940.7847 (4)0.164 (2)0.5626 (8)0.103 (8)
H3940.7965930.1505740.5696580.124*
C3860.7418 (5)0.2121 (19)0.6275 (7)0.118 (13)
H3860.7417810.1841210.6069930.142*
C1A0.4598 (4)0.1738 (16)0.7381 (7)0.065 (8)0.633
H1AA0.4579150.1117850.7339080.078*0.633
C4050.8337 (4)0.024 (2)0.5484 (7)0.095 (10)
H4050.8292130.0235430.5597050.114*
C5030.7710 (8)0.234 (5)0.461 (3)0.096 (13)0.21 (7)
H5030.7827960.2515840.4665020.115*0.21 (7)
C12A0.4641 (4)0.4878 (16)0.7874 (7)0.061 (7)0.633
C9A0.4757 (4)0.6008 (15)0.7432 (7)0.072 (9)0.633
H9A0.4801450.6389000.7283370.086*0.633
C14A0.4846 (5)0.527 (3)0.6865 (11)0.093 (14)0.633
H14A0.4861310.4917030.6672770.139*0.633
H14B0.4958990.5479880.6976050.139*0.633
H14C0.4770710.5780280.6796500.139*0.633
C10A0.4713 (5)0.6363 (16)0.7715 (8)0.075 (9)0.633
H10A0.4723020.6987210.7756390.089*0.633
C13A0.4916 (4)0.321 (2)0.7939 (9)0.073 (9)0.633
H13A0.4965580.3774100.7868950.087*0.633
H13B0.4871210.3337260.8142050.087*0.633
C6A0.4736 (4)0.2017 (17)0.7614 (7)0.070 (8)0.633
H6A0.4809980.1582020.7730860.084*0.633
C15A0.4540 (7)0.463 (3)0.8375 (11)0.115 (17)0.633
H15A0.4413790.4624910.8359200.172*0.633
H15B0.4583030.5242760.8409100.172*0.633
H15C0.4592500.4254700.8558780.172*0.633
I4040.4097 (3)0.4911 (6)0.7347 (3)0.143 (6)0.41 (3)
Zn420.3945 (2)0.3439 (9)0.7364 (2)0.099 (8)0.41 (3)
I4030.36304 (18)0.3261 (14)0.7422 (3)0.132 (6)0.41 (3)
I4140.7412 (6)0.4922 (11)0.8933 (5)0.134 (8)0.31 (4)
Zn470.7268 (4)0.3409 (15)0.8946 (5)0.105 (13)0.31 (4)
I4130.6959 (3)0.320 (2)0.9031 (7)0.139 (9)0.31 (4)
I4010.3846 (3)0.4016 (10)0.3954 (2)0.111 (4)0.30 (2)
Zn410.4150 (3)0.3695 (10)0.4237 (4)0.0623 (15)0.30 (2)
I4020.4403 (4)0.4805 (11)0.4384 (7)0.155 (7)0.30 (2)
I4050.56117 (17)0.0269 (8)0.9327 (6)0.322 (13)0.438 (10)
Zn430.54789 (16)0.0984 (7)0.8803 (5)0.166 (10)0.438 (10)
I4060.56023 (15)0.0609 (10)0.8295 (6)0.332 (12)0.438 (10)
I4160.7777 (2)0.4678 (8)0.6087 (4)0.229 (11)0.427 (3)
Zn480.7517 (2)0.3692 (7)0.5904 (3)0.153 (12)0.427 (3)
I4150.72178 (19)0.4149 (6)0.5612 (2)0.207 (9)0.427 (3)
I3070.53268 (12)0.8395 (10)1.0666 (2)0.127 (4)0.556
Zn340.5634 (2)0.8513 (11)1.0563 (3)0.0678 (19)0.556
I3080.5793 (2)0.9975 (5)1.0537 (3)0.1147 (19)0.556
I3120.72788 (11)0.4135 (5)0.64786 (14)0.089 (2)0.57 (2)
Zn460.71793 (9)0.3960 (4)0.70257 (16)0.054 (2)0.57 (2)
I3110.73015 (8)0.4917 (4)0.75153 (14)0.0680 (17)0.57 (2)
I5070.5421 (7)0.896 (4)1.0607 (12)0.080*0.0398
I5080.5957 (6)0.972 (3)1.0554 (12)0.080*0.0398
Zn540.5712 (7)0.866 (8)1.049 (3)0.080*0.0398
Zn580.7644 (7)0.369 (7)0.6048 (19)0.080*0.059 (2)
I5150.7419 (4)0.463 (2)0.5689 (8)0.080*0.059 (2)
I5160.7912 (4)0.434 (2)0.6396 (8)0.080*0.059 (2)
C4030.7718 (4)0.199 (3)0.4475 (11)0.096 (13)0.79 (7)
H4030.7836690.1965330.4455090.115*0.79 (7)
C4020.7602 (4)0.250 (3)0.4267 (11)0.096 (13)0.79 (7)
H4020.7642010.2830380.4101490.115*0.79 (7)
C3670.6064 (4)0.3049 (18)0.6085 (7)0.076 (9)0.836
H3670.6181830.3127620.6066520.091*0.836
C3660.5956 (5)0.251 (2)0.5869 (9)0.093 (12)0.836
H3660.5998170.2237940.5691590.112*0.836
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
I3170.0891 (11)0.0357 (7)0.1209 (15)0.0008 (7)0.0107 (10)0.0183 (8)
I3040.098 (4)0.0236 (16)0.064 (3)0.0028 (13)0.0175 (18)0.0075 (14)
I3090.1456 (18)0.0697 (11)0.1033 (14)0.0457 (11)0.0674 (13)0.0496 (10)
I3180.1375 (17)0.0498 (9)0.1167 (16)0.0026 (10)0.0433 (13)0.0164 (10)
I3010.118 (3)0.0635 (18)0.070 (3)0.0316 (17)0.0533 (17)0.0230 (18)
I3030.059 (3)0.086 (3)0.084 (4)0.015 (2)0.0089 (19)0.020 (2)
I4110.123 (8)0.055 (5)0.367 (19)0.024 (5)0.079 (10)0.074 (9)
I3100.243 (3)0.0402 (9)0.0919 (13)0.0367 (12)0.0793 (16)0.0303 (9)
I3140.145 (6)0.035 (2)0.099 (3)0.002 (3)0.030 (3)0.005 (2)
I3020.160 (4)0.0211 (17)0.088 (2)0.0044 (17)0.045 (2)0.0122 (13)
I3060.091 (2)0.0138 (12)0.105 (3)0.0102 (12)0.0359 (18)0.0094 (14)
I3050.100 (3)0.0307 (16)0.075 (2)0.0082 (15)0.0135 (15)0.0330 (12)
I4080.288 (6)0.010 (3)0.041 (3)0.001 (4)0.016 (3)0.008 (2)
I3130.072 (4)0.150 (5)0.088 (4)0.026 (3)0.015 (2)0.035 (4)
I4120.089 (5)0.040 (4)0.321 (16)0.008 (3)0.027 (7)0.049 (6)
I4070.168 (10)0.180 (14)0.053 (5)0.050 (8)0.018 (6)0.062 (7)
I3150.119 (3)0.062 (3)0.085 (3)0.038 (2)0.039 (2)0.021 (2)
I3160.212 (7)0.050 (3)0.084 (3)0.022 (3)0.074 (3)0.018 (2)
Zn350.150 (3)0.0310 (13)0.0461 (15)0.0148 (15)0.0526 (17)0.0069 (11)
Zn320.061 (4)0.031 (4)0.053 (5)0.011 (3)0.006 (3)0.002 (3)
Zn440.146 (3)0.029 (4)0.026 (2)0.030 (3)0.0078 (19)0.002 (3)
Zn370.077 (5)0.046 (4)0.056 (5)0.009 (4)0.013 (3)0.002 (3)
Zn310.134 (5)0.016 (2)0.0471 (15)0.026 (2)0.045 (3)0.0031 (14)
Zn390.092 (2)0.0261 (13)0.104 (3)0.0013 (13)0.0170 (19)0.0049 (14)
Zn360.059 (9)0.042 (8)0.32 (3)0.005 (6)0.022 (11)0.017 (11)
Zn330.071 (4)0.015 (3)0.065 (3)0.006 (2)0.003 (3)0.021 (2)
Zn380.128 (9)0.044 (7)0.056 (6)0.009 (6)0.030 (5)0.001 (5)
N3100.102 (9)0.026 (6)0.044 (8)0.004 (7)0.014 (7)0.002 (6)
N3140.116 (12)0.016 (5)0.019 (5)0.014 (6)0.021 (6)0.005 (4)
N3200.084 (12)0.016 (6)0.039 (8)0.002 (7)0.016 (7)0.004 (6)
N3090.104 (9)0.012 (6)0.042 (7)0.005 (6)0.016 (7)0.001 (5)
N3260.076 (11)0.026 (6)0.060 (8)0.002 (6)0.022 (8)0.002 (5)
N3020.118 (13)0.018 (6)0.046 (7)0.019 (7)0.031 (7)0.017 (5)
N3150.111 (12)0.007 (5)0.028 (5)0.009 (6)0.018 (7)0.001 (4)
N3160.116 (12)0.010 (5)0.031 (6)0.006 (6)0.026 (7)0.005 (4)
N3040.111 (12)0.008 (5)0.051 (7)0.008 (6)0.029 (8)0.005 (5)
N3050.103 (13)0.019 (7)0.081 (9)0.010 (8)0.019 (9)0.003 (5)
N3210.090 (13)0.041 (9)0.044 (9)0.006 (8)0.029 (8)0.017 (7)
N3130.094 (12)0.023 (7)0.072 (8)0.001 (7)0.006 (8)0.006 (5)
N3070.097 (14)0.031 (8)0.052 (10)0.008 (9)0.021 (9)0.015 (7)
N3180.150 (17)0.025 (6)0.043 (7)0.002 (8)0.048 (9)0.000 (6)
N3190.101 (14)0.018 (7)0.052 (9)0.011 (8)0.036 (9)0.011 (6)
N3230.132 (17)0.034 (9)0.027 (7)0.011 (9)0.018 (9)0.010 (6)
N3080.093 (9)0.037 (8)0.050 (9)0.008 (7)0.008 (8)0.005 (6)
C3600.087 (14)0.005 (6)0.035 (8)0.001 (7)0.020 (9)0.006 (6)
N3270.097 (13)0.024 (6)0.059 (8)0.002 (7)0.018 (8)0.014 (6)
N3280.083 (12)0.031 (7)0.051 (7)0.002 (7)0.021 (7)0.003 (5)
N3030.122 (14)0.030 (6)0.051 (8)0.009 (7)0.030 (8)0.006 (5)
N3300.16 (2)0.026 (8)0.051 (10)0.013 (10)0.047 (11)0.010 (7)
N3240.084 (14)0.027 (9)0.097 (15)0.007 (9)0.001 (11)0.013 (9)
N3060.121 (14)0.032 (7)0.066 (9)0.027 (8)0.033 (9)0.017 (6)
N3330.099 (14)0.065 (12)0.039 (9)0.005 (10)0.025 (9)0.005 (8)
N3350.091 (14)0.040 (9)0.057 (10)0.008 (9)0.022 (9)0.002 (8)
N3010.170 (17)0.026 (6)0.044 (7)0.001 (9)0.054 (9)0.004 (6)
N3250.082 (13)0.043 (10)0.078 (13)0.001 (9)0.004 (10)0.014 (9)
N3120.088 (15)0.039 (10)0.087 (15)0.013 (10)0.015 (12)0.006 (10)
C3210.078 (14)0.020 (8)0.061 (12)0.002 (9)0.014 (10)0.013 (8)
C3450.091 (15)0.025 (9)0.035 (9)0.008 (9)0.009 (9)0.005 (7)
N3220.074 (12)0.048 (10)0.038 (8)0.003 (8)0.000 (8)0.014 (7)
N3320.099 (15)0.028 (8)0.054 (10)0.003 (8)0.024 (9)0.008 (7)
C3630.105 (17)0.021 (8)0.035 (9)0.014 (9)0.015 (10)0.020 (7)
C3240.093 (9)0.005 (6)0.047 (9)0.007 (6)0.009 (8)0.005 (5)
C3420.111 (14)0.024 (7)0.019 (6)0.014 (8)0.019 (7)0.005 (5)
C3810.068 (13)0.032 (9)0.055 (11)0.013 (9)0.011 (9)0.016 (8)
C3070.108 (15)0.020 (7)0.051 (7)0.005 (8)0.028 (8)0.002 (5)
C3090.099 (14)0.016 (7)0.056 (8)0.000 (8)0.020 (9)0.007 (5)
C3610.063 (13)0.042 (10)0.042 (10)0.009 (9)0.003 (9)0.014 (8)
N3110.123 (11)0.031 (8)0.044 (8)0.007 (8)0.026 (9)0.013 (6)
N3170.137 (18)0.030 (9)0.036 (8)0.012 (10)0.004 (9)0.009 (7)
N3290.088 (13)0.049 (10)0.055 (10)0.001 (9)0.020 (9)0.003 (8)
N3360.101 (16)0.046 (11)0.078 (14)0.012 (10)0.012 (11)0.015 (10)
C3520.113 (16)0.021 (6)0.034 (7)0.017 (7)0.035 (9)0.009 (6)
C3250.101 (9)0.030 (8)0.032 (8)0.000 (7)0.012 (8)0.000 (6)
C3560.080 (15)0.035 (10)0.059 (12)0.006 (10)0.016 (10)0.005 (9)
C3380.115 (15)0.019 (7)0.051 (8)0.011 (8)0.007 (9)0.002 (6)
C3030.138 (17)0.023 (7)0.028 (7)0.016 (8)0.029 (9)0.008 (6)
C3040.130 (16)0.026 (7)0.042 (8)0.006 (9)0.034 (9)0.007 (6)
C3570.069 (13)0.039 (10)0.033 (9)0.007 (9)0.016 (8)0.006 (7)
C3800.091 (14)0.017 (6)0.057 (8)0.006 (7)0.022 (9)0.002 (6)
C3540.15 (2)0.025 (8)0.042 (8)0.003 (10)0.050 (10)0.003 (6)
C3160.122 (15)0.021 (7)0.036 (8)0.014 (8)0.034 (9)0.008 (6)
N3340.070 (12)0.051 (11)0.069 (12)0.009 (9)0.010 (9)0.017 (9)
C3780.086 (15)0.029 (8)0.063 (8)0.001 (8)0.016 (9)0.007 (6)
C3060.102 (14)0.026 (6)0.051 (7)0.015 (7)0.032 (9)0.006 (6)
C3080.108 (14)0.014 (5)0.046 (8)0.009 (7)0.024 (9)0.008 (5)
C3880.087 (15)0.020 (8)0.048 (10)0.007 (8)0.018 (10)0.018 (7)
C3430.107 (13)0.014 (5)0.032 (7)0.010 (7)0.021 (8)0.000 (5)
N3310.146 (15)0.048 (11)0.086 (13)0.008 (10)0.057 (11)0.002 (8)
C3150.125 (17)0.029 (7)0.057 (9)0.002 (9)0.030 (10)0.003 (7)
C3390.097 (14)0.014 (7)0.046 (7)0.000 (7)0.012 (8)0.007 (5)
C3410.109 (15)0.018 (7)0.067 (9)0.000 (8)0.004 (10)0.014 (6)
C3440.101 (13)0.021 (6)0.029 (6)0.015 (7)0.021 (7)0.004 (5)
C3270.103 (11)0.026 (8)0.048 (10)0.013 (7)0.019 (9)0.009 (7)
C3790.077 (13)0.030 (7)0.051 (8)0.001 (7)0.014 (9)0.007 (6)
C3620.086 (15)0.028 (9)0.037 (9)0.008 (9)0.003 (9)0.001 (7)
C3640.109 (19)0.036 (11)0.049 (11)0.024 (11)0.023 (11)0.022 (9)
C3550.079 (14)0.037 (10)0.055 (11)0.017 (9)0.024 (10)0.020 (9)
C3290.116 (12)0.040 (9)0.060 (11)0.004 (8)0.025 (10)0.026 (8)
C3340.080 (16)0.034 (11)0.085 (16)0.002 (10)0.018 (13)0.004 (11)
C3050.125 (16)0.024 (7)0.048 (8)0.005 (9)0.037 (9)0.005 (6)
C3200.095 (18)0.049 (12)0.043 (11)0.014 (11)0.004 (11)0.016 (9)
C3890.100 (18)0.021 (9)0.087 (16)0.007 (10)0.026 (13)0.003 (10)
C3480.12 (2)0.022 (9)0.043 (10)0.001 (10)0.014 (11)0.001 (8)
C3510.16 (2)0.013 (7)0.043 (8)0.006 (9)0.043 (10)0.003 (5)
C3530.16 (2)0.034 (7)0.031 (8)0.008 (10)0.044 (11)0.010 (6)
C3970.079 (16)0.081 (17)0.042 (11)0.020 (13)0.016 (10)0.022 (11)
C3820.14 (2)0.042 (12)0.044 (11)0.015 (12)0.030 (12)0.012 (9)
C3370.113 (16)0.022 (7)0.071 (9)0.008 (9)0.009 (10)0.002 (6)
C4010.102 (19)0.071 (17)0.064 (14)0.021 (14)0.016 (13)0.030 (13)
C4060.091 (18)0.061 (15)0.076 (16)0.004 (13)0.020 (13)0.024 (13)
C3190.103 (18)0.060 (14)0.040 (10)0.010 (12)0.004 (11)0.034 (10)
C3980.094 (18)0.066 (15)0.048 (11)0.005 (13)0.026 (11)0.013 (11)
C3750.074 (15)0.038 (11)0.077 (15)0.006 (10)0.005 (11)0.013 (10)
C3110.151 (19)0.016 (7)0.075 (10)0.004 (9)0.021 (12)0.000 (6)
C3140.129 (17)0.031 (8)0.054 (8)0.003 (10)0.023 (10)0.004 (6)
C3230.097 (18)0.040 (11)0.062 (13)0.008 (11)0.026 (12)0.017 (10)
C3260.094 (10)0.033 (8)0.061 (11)0.004 (7)0.019 (9)0.008 (7)
C3700.082 (15)0.036 (10)0.052 (11)0.004 (10)0.009 (10)0.013 (9)
C3650.098 (19)0.067 (16)0.080 (17)0.020 (14)0.025 (14)0.046 (14)
C3960.096 (18)0.046 (12)0.047 (11)0.001 (12)0.020 (11)0.010 (9)
C3400.106 (14)0.012 (6)0.052 (8)0.007 (7)0.009 (9)0.013 (6)
C3590.10 (2)0.035 (11)0.067 (14)0.009 (11)0.020 (13)0.018 (10)
C4000.103 (18)0.043 (11)0.043 (11)0.018 (11)0.028 (11)0.005 (9)
C3490.100 (18)0.029 (10)0.061 (13)0.008 (10)0.007 (12)0.002 (9)
C3500.17 (2)0.032 (7)0.036 (8)0.006 (10)0.045 (11)0.004 (6)
O1A0.093 (17)0.037 (12)0.088 (17)0.015 (11)0.039 (13)0.042 (12)
C3100.131 (17)0.019 (7)0.062 (8)0.003 (9)0.020 (10)0.005 (7)
C3460.19 (3)0.028 (10)0.032 (10)0.006 (13)0.043 (13)0.002 (8)
C3180.162 (18)0.032 (7)0.045 (8)0.026 (9)0.042 (11)0.023 (7)
C3280.108 (11)0.042 (9)0.049 (10)0.000 (9)0.015 (9)0.016 (8)
C3170.155 (19)0.037 (8)0.053 (9)0.013 (10)0.049 (11)0.019 (6)
C3350.081 (19)0.08 (2)0.11 (2)0.000 (15)0.023 (16)0.044 (18)
C3990.083 (16)0.041 (11)0.062 (13)0.001 (10)0.015 (11)0.000 (10)
C7A0.055 (14)0.028 (12)0.074 (16)0.002 (11)0.011 (13)0.002 (12)
O2A0.097 (17)0.036 (12)0.088 (16)0.024 (11)0.005 (14)0.022 (11)
C4A0.064 (15)0.031 (13)0.074 (16)0.014 (12)0.030 (13)0.005 (12)
C3760.15 (3)0.020 (10)0.077 (16)0.001 (12)0.032 (16)0.017 (10)
C3900.11 (2)0.035 (11)0.081 (17)0.006 (12)0.024 (14)0.009 (11)
C3850.13 (2)0.055 (14)0.040 (11)0.003 (14)0.021 (12)0.003 (10)
C3680.049 (15)0.10 (2)0.19 (4)0.014 (15)0.025 (17)0.08 (2)
C3580.077 (16)0.083 (18)0.069 (14)0.012 (13)0.029 (12)0.041 (13)
C3130.143 (18)0.012 (7)0.068 (9)0.005 (9)0.031 (11)0.012 (6)
C3020.23 (2)0.009 (7)0.039 (8)0.010 (10)0.055 (11)0.001 (6)
C3930.116 (14)0.068 (14)0.076 (13)0.001 (10)0.046 (11)0.026 (10)
C3120.116 (16)0.013 (7)0.081 (9)0.002 (8)0.026 (11)0.010 (7)
C3330.057 (16)0.14 (3)0.10 (2)0.006 (17)0.004 (14)0.04 (2)
C4040.081 (19)0.15 (3)0.078 (18)0.03 (2)0.003 (15)0.04 (2)
C3770.17 (3)0.047 (15)0.087 (19)0.003 (16)0.033 (19)0.047 (14)
C3840.103 (18)0.047 (12)0.059 (13)0.008 (12)0.026 (12)0.011 (10)
C3A0.070 (17)0.028 (13)0.064 (16)0.003 (12)0.040 (13)0.004 (12)
C2A0.086 (19)0.030 (14)0.067 (17)0.010 (13)0.033 (15)0.009 (13)
C5A0.065 (16)0.055 (16)0.083 (18)0.008 (13)0.039 (14)0.008 (15)
O3A0.071 (14)0.040 (12)0.100 (17)0.008 (10)0.027 (12)0.013 (12)
C3310.113 (12)0.037 (10)0.097 (15)0.015 (9)0.021 (12)0.035 (10)
C3470.21 (3)0.022 (10)0.044 (11)0.018 (14)0.047 (15)0.002 (8)
C3740.14 (3)0.042 (13)0.080 (17)0.030 (15)0.032 (17)0.007 (12)
C3920.141 (14)0.063 (11)0.033 (9)0.021 (11)0.035 (10)0.004 (8)
C3360.12 (3)0.068 (18)0.10 (2)0.002 (17)0.007 (18)0.033 (16)
C3690.10 (2)0.052 (15)0.13 (2)0.008 (13)0.007 (17)0.059 (16)
C3830.15 (3)0.049 (13)0.045 (12)0.004 (14)0.030 (14)0.003 (10)
C3730.098 (18)0.035 (11)0.066 (14)0.005 (11)0.027 (12)0.006 (10)
C3220.088 (17)0.043 (12)0.096 (18)0.005 (11)0.024 (14)0.020 (12)
C8A0.071 (16)0.013 (11)0.084 (18)0.001 (11)0.004 (14)0.005 (12)
C4670.12 (2)0.039 (15)0.074 (19)0.002 (15)0.034 (17)0.031 (13)
C3870.19 (3)0.034 (11)0.050 (12)0.005 (14)0.043 (15)0.007 (9)
C11A0.073 (19)0.051 (17)0.09 (2)0.008 (15)0.001 (17)0.036 (16)
C3010.23 (2)0.032 (7)0.033 (8)0.010 (11)0.045 (12)0.002 (7)
C3720.10 (2)0.13 (3)0.13 (3)0.04 (2)0.02 (2)0.05 (3)
C4080.11 (2)0.11 (3)0.12 (3)0.03 (2)0.014 (19)0.08 (2)
C3710.072 (17)0.13 (3)0.09 (2)0.024 (17)0.000 (14)0.051 (19)
C4070.09 (2)0.13 (3)0.15 (3)0.009 (19)0.004 (19)0.11 (3)
C4660.11 (3)0.07 (2)0.10 (3)0.013 (19)0.02 (2)0.06 (2)
C5020.093 (16)0.11 (3)0.09 (2)0.037 (14)0.042 (14)0.07 (2)
C3910.142 (15)0.046 (11)0.079 (13)0.017 (10)0.048 (11)0.010 (9)
C3950.149 (17)0.083 (16)0.125 (19)0.017 (14)0.034 (14)0.057 (14)
C3320.12 (3)0.08 (2)0.12 (3)0.02 (2)0.01 (2)0.00 (2)
C3300.126 (12)0.056 (12)0.092 (15)0.006 (11)0.015 (12)0.047 (11)
C3940.127 (15)0.074 (15)0.118 (17)0.006 (11)0.051 (13)0.055 (13)
C3860.24 (4)0.054 (16)0.079 (19)0.04 (2)0.07 (2)0.030 (14)
C1A0.12 (2)0.028 (13)0.058 (17)0.008 (15)0.039 (16)0.003 (12)
C4050.11 (2)0.09 (2)0.086 (19)0.001 (17)0.011 (16)0.057 (17)
C5030.093 (16)0.11 (3)0.09 (2)0.037 (14)0.042 (14)0.07 (2)
C12A0.052 (15)0.040 (14)0.087 (18)0.004 (12)0.005 (14)0.021 (14)
C9A0.074 (19)0.039 (16)0.09 (2)0.014 (14)0.021 (17)0.020 (15)
C14A0.09 (3)0.06 (2)0.13 (3)0.01 (2)0.03 (2)0.06 (2)
C10A0.08 (2)0.033 (15)0.11 (2)0.002 (14)0.011 (18)0.004 (16)
C13A0.064 (19)0.053 (18)0.10 (2)0.022 (16)0.015 (17)0.000 (18)
C6A0.10 (2)0.046 (16)0.079 (19)0.016 (15)0.054 (16)0.021 (15)
C15A0.13 (4)0.08 (3)0.15 (4)0.01 (3)0.09 (3)0.05 (3)
I4040.365 (18)0.035 (3)0.038 (3)0.023 (6)0.059 (6)0.011 (2)
Zn420.24 (2)0.034 (7)0.033 (6)0.019 (8)0.058 (8)0.014 (5)
I4030.214 (13)0.123 (9)0.066 (5)0.065 (7)0.045 (6)0.007 (5)
I4140.30 (2)0.034 (4)0.075 (6)0.048 (10)0.037 (10)0.001 (4)
Zn470.19 (3)0.081 (15)0.046 (12)0.080 (16)0.013 (12)0.013 (10)
I4130.178 (19)0.159 (17)0.080 (9)0.077 (13)0.025 (9)0.013 (10)
I4010.203 (11)0.109 (6)0.041 (3)0.074 (8)0.080 (5)0.048 (3)
Zn410.134 (5)0.016 (2)0.0471 (15)0.026 (2)0.045 (3)0.0031 (14)
I4020.249 (15)0.030 (5)0.213 (15)0.008 (8)0.114 (12)0.036 (7)
I4050.131 (8)0.100 (7)0.66 (3)0.042 (6)0.150 (14)0.164 (13)
Zn430.143 (13)0.022 (6)0.29 (2)0.020 (6)0.077 (13)0.050 (9)
I4060.134 (7)0.165 (10)0.70 (3)0.004 (7)0.063 (13)0.288 (15)
I4160.35 (2)0.061 (6)0.36 (2)0.078 (10)0.276 (18)0.096 (9)
Zn480.36 (3)0.022 (7)0.133 (16)0.016 (14)0.190 (17)0.006 (9)
I4150.50 (2)0.067 (5)0.065 (4)0.114 (9)0.083 (7)0.023 (4)
I3070.098 (4)0.183 (10)0.091 (6)0.074 (5)0.011 (4)0.032 (6)
Zn340.146 (3)0.029 (4)0.026 (2)0.030 (3)0.0078 (19)0.002 (3)
I3080.288 (6)0.010 (3)0.041 (3)0.001 (4)0.016 (3)0.008 (2)
I3120.137 (5)0.053 (3)0.092 (3)0.007 (3)0.058 (3)0.013 (2)
Zn460.077 (6)0.027 (4)0.063 (4)0.004 (3)0.024 (3)0.003 (2)
I3110.060 (2)0.036 (2)0.107 (3)0.0011 (15)0.0119 (19)0.0135 (16)
C4030.093 (16)0.11 (3)0.09 (2)0.037 (14)0.042 (14)0.07 (2)
C4020.093 (16)0.11 (3)0.09 (2)0.037 (14)0.042 (14)0.07 (2)
C3670.12 (2)0.039 (15)0.074 (19)0.002 (15)0.034 (17)0.031 (13)
C3660.11 (3)0.07 (2)0.10 (3)0.013 (19)0.02 (2)0.06 (2)
Geometric parameters (Å, º) top
I317—Zn392.544 (4)C327—C3281.39 (3)
I304—Zn322.542 (8)C327—C3311.39 (3)
I309—Zn352.524 (5)C362—C3701.49 (3)
I318—Zn392.542 (4)C364—H3640.9500
I301—Zn312.491 (7)C364—C3651.38 (3)
I303—Zn322.533 (7)C355—H3550.9500
I411—Zn362.525 (14)C329—H3290.9500
I310—Zn352.534 (4)C329—C3281.39 (3)
I314—Zn372.549 (6)C334—C3261.51 (3)
I302—Zn312.548 (6)C334—C3351.31 (3)
I306—Zn332.560 (8)C334—C3331.35 (4)
I305—Zn332.498 (7)C305—H3050.9500
I408—Zn442.535 (13)C320—H3200.9500
I313—Zn372.530 (7)C320—C3191.40 (3)
I412—Zn362.555 (15)C389—H3890.9500
I407—Zn442.531 (13)C389—C3901.41 (3)
I315—Zn382.529 (10)C348—H3480.9500
I316—Zn382.525 (12)C348—C3491.39 (3)
Zn35—N3182.105 (16)C351—H3510.9500
Zn35—N3192.064 (15)C351—C3501.33 (3)
Zn32—N3072.059 (18)C353—H3530.9500
Zn32—N3062.09 (2)C397—C3991.49 (3)
Zn44—N323i1.97 (4)C382—H3820.9500
Zn44—N3172.07 (2)C382—C3831.39 (3)
Zn37—N335ii2.02 (2)C337—H3370.9500
Zn37—N3292.054 (19)C401—H4010.9500
Zn31—N3012.083 (16)C401—C4001.41 (3)
Zn31—N311iii2.15 (2)C406—C3981.48 (4)
Zn39—N305iv2.082 (16)C406—C4071.42 (4)
Zn39—N3362.06 (2)C406—C4051.40 (3)
Zn36—N3242.04 (2)C319—H3190.9500
Zn36—N3252.12 (2)C375—C3761.44 (3)
Zn33—N3132.089 (17)C375—C3741.43 (3)
Zn33—N3122.05 (2)C311—H3110.9500
Zn38—N3302.11 (2)C311—C3101.39 (3)
Zn38—N3312.08 (2)C314—H3140.9500
N310—C3251.31 (3)C323—H3230.9500
N310—C3261.28 (3)C323—C3221.40 (3)
N314—C3421.32 (2)C370—C3691.39 (3)
N314—C3441.38 (2)C370—C3711.37 (3)
N320—C3601.31 (2)C365—H3650.9500
N320—C3621.36 (2)C396—C3931.47 (3)
N309—C3241.37 (2)C340—H3400.9500
N309—C3251.32 (3)C359—H3590.9500
N326—C3801.33 (2)C359—C3581.41 (3)
N326—C3781.35 (3)C400—H4000.9500
N302—C3061.33 (3)C400—C3991.37 (3)
N302—C3081.39 (2)C349—H3490.9500
N315—C3421.38 (2)C350—H3500.9500
N315—C3431.35 (2)O1A—H1A0.8400
N316—C3431.34 (2)O1A—C13A1.427 (18)
N316—C3441.34 (2)C310—H3100.9500
N304—C3071.41 (2)C346—H3460.9500
N304—C3081.26 (2)C346—C3471.40 (3)
N305—C3111.34 (3)C318—H3180.9500
N305—C3121.32 (3)C318—C3171.39 (3)
N321—C3601.32 (2)C328—H3280.9500
N321—C3611.35 (2)C317—H3170.9500
N313—C3411.31 (3)C335—H3350.9500
N313—C3371.29 (3)C335—C3361.37 (4)
N313—Zn432.079 (19)C399—C5031.45 (4)
N307—C3191.37 (3)C399—C4031.45 (3)
N307—C3231.32 (3)C7A—C4A1.503 (17)
N307—Zn422.08 (2)C7A—C8A1.387 (18)
N318—C3541.35 (2)C7A—C12A1.400 (17)
N318—C3501.31 (3)O2A—C8A1.37 (4)
N319—C3551.36 (3)O2A—C14A1.434 (19)
N319—C3591.33 (3)C4A—C3A1.382 (18)
N323—C3651.29 (3)C4A—C5A1.399 (18)
N323—C4661.39 (4)C376—H3760.9500
N323—Zn34v2.14 (3)C376—C3771.41 (3)
N323—Zn54v2.31 (12)C390—H3900.9500
N323—C3661.39 (4)C385—H3850.9500
N308—C3241.34 (3)C385—C3841.33 (3)
N308—C3261.37 (3)C368—H3680.9500
C360—C3571.49 (2)C368—C3691.37 (4)
N327—C3781.37 (3)C358—H3580.9500
N327—C3791.35 (2)C313—H3130.9500
N328—C3801.29 (2)C313—C3121.40 (3)
N328—C3791.36 (2)C302—H3020.9500
N303—C3071.32 (2)C302—C3011.39 (3)
N303—C3061.32 (3)C393—C3921.39 (4)
N330—C3901.35 (3)C393—C3941.39 (4)
N330—C3861.32 (3)C312—H3120.9500
N330—Zn482.09 (2)C333—H3330.9500
N330—Zn582.20 (10)C333—C3321.44 (4)
N324—C3681.34 (3)C404—H4040.9500
N324—C3721.29 (4)C404—C4051.36 (4)
N324—Zn462.06 (2)C377—H3770.9500
N306—C3141.35 (3)C384—H3840.9500
N306—C3181.35 (3)C3A—H3A0.9500
N306—Zn422.01 (2)C3A—C2A1.394 (18)
N333—C3971.33 (3)C2A—H2A0.9500
N333—C3961.36 (3)C2A—C1A1.392 (18)
N335—C4011.31 (3)C5A—C13A1.509 (19)
N335—C5021.34 (4)C5A—C6A1.397 (19)
N335—Zn47iii2.19 (4)O3A—C12A1.36 (3)
N335—C4021.34 (4)O3A—C15A1.436 (19)
N301—C3051.33 (2)C331—H3310.9500
N301—C3011.28 (3)C331—C3301.44 (3)
N301—Zn412.10 (2)C347—H3470.9500
N325—C3771.31 (3)C374—H3740.9500
N325—C3731.29 (3)C374—C3731.42 (3)
N325—Zn462.11 (2)C392—H3920.9500
N312—C3361.32 (4)C392—C3911.39 (3)
N312—C3321.24 (4)C336—H3360.9500
N312—Zn432.09 (3)C369—H3690.9500
C321—C3241.46 (3)C383—H3830.9500
C321—C3201.30 (3)C373—H3730.9500
C321—C3221.41 (3)C322—H3220.9500
C345—C3431.47 (2)C8A—C9A1.392 (17)
C345—C3491.37 (3)C467—H4670.9500
C345—C3461.34 (3)C467—C4661.38 (4)
N322—C3611.31 (3)C387—H3870.9500
N322—C3621.33 (2)C387—C3861.39 (4)
N332—C3981.37 (3)C11A—H11A0.9500
N332—C3961.30 (3)C11A—C12A1.391 (18)
C363—C3611.49 (2)C11A—C10A1.384 (18)
C363—C3641.30 (3)C301—H3010.9500
C363—C4671.43 (3)C372—H3720.9500
C363—C3671.43 (3)C372—C3711.41 (4)
C342—C3391.49 (2)C408—H4080.9500
C381—C3791.47 (3)C408—C4071.39 (4)
C381—C3821.38 (3)C371—H3710.9500
C381—C3851.42 (3)C407—H4070.9500
C307—C3091.46 (2)C466—H4660.9500
C309—C3101.39 (3)C502—H5020.9500
C309—C3131.37 (3)C502—C5031.37 (4)
N311—C3291.33 (3)C391—H3910.9500
N311—C3301.29 (3)C395—H3950.9500
N311—Zn41ii1.82 (2)C395—C3941.42 (4)
N317—C3481.30 (3)C332—H3320.9500
N317—C3471.35 (3)C330—H3300.9500
N317—Zn342.063 (19)C330—Zn41ii2.59 (3)
N317—Zn541.96 (11)C394—H3940.9500
N329—C3841.34 (3)C386—H3860.9500
N329—C3831.35 (3)C1A—H1AA0.9500
N329—Zn472.06 (2)C1A—C6A1.387 (18)
N336—C4041.37 (3)C405—H4050.9500
N336—C4081.28 (3)C503—H5030.9500
C352—C3441.44 (2)C9A—H9A0.9500
C352—C3511.41 (2)C9A—C10A1.388 (18)
C352—C3531.32 (3)C14A—H14A0.9800
C325—C3271.46 (3)C14A—H14B0.9800
C356—H3560.9500C14A—H14C0.9800
C356—C3571.37 (3)C10A—H10A0.9500
C356—C3551.36 (3)C13A—H13A0.9900
C338—H3380.9500C13A—H13B0.9900
C338—C3391.38 (3)C6A—H6A0.9500
C338—C3371.38 (3)C15A—H15A0.9800
C303—C3041.41 (3)C15A—H15B0.9800
C303—C3061.43 (2)C15A—H15C0.9800
C303—C3021.38 (2)I404—Zn422.511 (12)
C304—H3040.9500Zn42—I4032.532 (13)
C304—C3051.37 (3)I414—Zn472.535 (16)
C357—C3581.37 (3)Zn47—I4132.522 (16)
C380—C3881.49 (2)I401—Zn412.519 (14)
C354—H3540.9500Zn41—I4022.577 (14)
C354—C3531.35 (3)I405—Zn432.494 (15)
C316—C3081.48 (3)Zn43—I4062.538 (15)
C316—C3151.45 (3)I416—Zn482.523 (15)
C316—C3171.36 (3)Zn48—I4152.542 (15)
N334—C3971.29 (3)I307—Zn342.524 (10)
N334—C3981.31 (3)Zn34—I3082.527 (10)
C378—C3751.45 (3)I312—Zn462.547 (7)
C388—C3891.34 (3)Zn46—I3112.542 (8)
C388—C3871.42 (3)I507—Zn542.46 (6)
N331—C3911.34 (4)I508—Zn542.46 (6)
N331—C3951.32 (4)Zn58—I5152.54 (5)
N331—Zn482.09 (2)Zn58—I5162.54 (5)
N331—Zn582.28 (10)C403—H4030.9500
C315—H3150.9500C403—C4021.37 (4)
C315—C3141.30 (3)C402—H4020.9500
C339—C3401.35 (3)C367—H3670.9500
C341—H3410.9500C367—C3661.39 (4)
C341—C3401.38 (2)C366—H3660.9500
I309—Zn35—I310125.82 (13)N307—C319—H319119.4
N318—Zn35—I309104.2 (6)C320—C319—H319119.4
N318—Zn35—I310107.9 (6)N332—C398—C406117 (2)
N319—Zn35—I309109.4 (6)N334—C398—N332124 (2)
N319—Zn35—I310106.9 (5)N334—C398—C406119 (2)
N319—Zn35—N31899.5 (6)C376—C375—C378119 (2)
I303—Zn32—I304124.2 (3)C374—C375—C378124 (2)
N307—Zn32—I304106.4 (6)C374—C375—C376116 (2)
N307—Zn32—I303107.0 (6)N305—C311—H311120.8
N307—Zn32—N306101.8 (7)N305—C311—C310118 (2)
N306—Zn32—I304108.0 (7)C310—C311—H311120.8
N306—Zn32—I303107.3 (7)N306—C314—H314118.5
I407—Zn44—I408125.7 (12)C315—C314—N306123 (2)
N323i—Zn44—I408102.0 (10)C315—C314—H314118.5
N323i—Zn44—I407109.5 (11)N307—C323—H323118.0
N323i—Zn44—N317107.4 (12)N307—C323—C322124 (2)
N317—Zn44—I408105.1 (10)C322—C323—H323118.0
N317—Zn44—I407105.9 (10)N310—C326—N308126 (2)
I313—Zn37—I314124.3 (5)N310—C326—C334119 (2)
N335ii—Zn37—I314104.7 (7)N308—C326—C334115.0 (19)
N335ii—Zn37—I313108.3 (7)C369—C370—C362120.1 (19)
N335ii—Zn37—N329104.0 (9)C371—C370—C362120 (2)
N329—Zn37—I314106.3 (6)C371—C370—C369120 (2)
N329—Zn37—I313107.3 (7)N323—C365—C364122 (3)
I301—Zn31—I302128.4 (3)N323—C365—H365118.8
N301—Zn31—I301105.9 (7)C364—C365—H365118.8
N301—Zn31—I302109.1 (7)N333—C396—C393117 (2)
N301—Zn31—N311iii94.6 (7)N332—C396—N333126 (2)
N311iii—Zn31—I301110.5 (6)N332—C396—C393117 (2)
N311iii—Zn31—I302103.2 (6)C339—C340—C341117 (2)
I318—Zn39—I317121.22 (14)C339—C340—H340121.3
N305iv—Zn39—I317111.2 (6)C341—C340—H340121.3
N305iv—Zn39—I318105.9 (6)N319—C359—H359119.1
N336—Zn39—I317106.8 (6)N319—C359—C358122 (2)
N336—Zn39—I318108.2 (6)C358—C359—H359119.1
N336—Zn39—N305iv101.8 (8)C401—C400—H400119.7
I411—Zn36—I412123.7 (7)C399—C400—C401121 (2)
N324—Zn36—I411108.7 (9)C399—C400—H400119.7
N324—Zn36—I412105.0 (9)C345—C349—C348120 (2)
N324—Zn36—N325102.2 (9)C345—C349—H349120.2
N325—Zn36—I411111.3 (9)C348—C349—H349120.2
N325—Zn36—I412103.9 (8)N318—C350—C351122.2 (19)
I305—Zn33—I306121.5 (3)N318—C350—H350118.9
N313—Zn33—I306105.9 (6)C351—C350—H350118.9
N313—Zn33—I305112.0 (6)C13A—O1A—H1A109.5
N312—Zn33—I306103.8 (7)C309—C310—C311123 (2)
N312—Zn33—I305109.5 (7)C309—C310—H310118.3
N312—Zn33—N313102.3 (8)C311—C310—H310118.3
I316—Zn38—I315127.1 (5)C345—C346—H346119.6
N330—Zn38—I315105.2 (8)C345—C346—C347121 (2)
N330—Zn38—I316107.8 (7)C347—C346—H346119.6
N331—Zn38—I315110.7 (9)N306—C318—H318119.3
N331—Zn38—I316104.5 (8)N306—C318—C317121.3 (19)
N331—Zn38—N33097.7 (8)C317—C318—H318119.3
C326—N310—C325114.6 (19)C327—C328—H328121.1
C342—N314—C344115.7 (13)C329—C328—C327118 (2)
C360—N320—C362114.4 (15)C329—C328—H328121.1
C325—N309—C324114.2 (19)C316—C317—C318121 (2)
C380—N326—C378115.0 (17)C316—C317—H317119.3
C306—N302—C308116.0 (16)C318—C317—H317119.3
C343—N315—C342116.1 (14)C334—C335—H335119.1
C343—N316—C344116.0 (15)C334—C335—C336122 (3)
C308—N304—C307115.0 (16)C336—C335—H335119.1
C311—N305—Zn39vi116.7 (15)C400—C399—C397123 (2)
C312—N305—Zn39vi123.8 (14)C400—C399—C503112 (4)
C312—N305—C311119.4 (18)C400—C399—C403118 (2)
C360—N321—C361112.7 (18)C503—C399—C397120 (3)
C341—N313—Zn33125.1 (14)C403—C399—C397118 (2)
C341—N313—Zn43112.4 (15)C8A—C7A—C4A120 (2)
C337—N313—Zn33118.6 (15)C8A—C7A—C12A118.7 (17)
C337—N313—C341116.3 (18)C12A—C7A—C4A121 (2)
C337—N313—Zn43131.2 (16)C8A—O2A—C14A117 (3)
C319—N307—Zn32123.7 (16)C3A—C4A—C7A120 (2)
C319—N307—Zn42118.4 (17)C3A—C4A—C5A120.8 (19)
C323—N307—Zn32119.1 (13)C5A—C4A—C7A119 (2)
C323—N307—C319117.2 (19)C375—C376—H376120.8
C323—N307—Zn42124.3 (14)C377—C376—C375118 (2)
C354—N318—Zn35120.5 (13)C377—C376—H376120.8
C350—N318—Zn35120.6 (13)N330—C390—C389117 (2)
C350—N318—C354118.7 (17)N330—C390—H390121.5
C355—N319—Zn35122.5 (16)C389—C390—H390121.5
C359—N319—Zn35118.2 (13)C381—C385—H385119.3
C359—N319—C355119.3 (17)C384—C385—C381121 (2)
Zn44v—N323—Zn54v21.3 (11)C384—C385—H385119.3
C365—N323—Zn44v123 (2)N324—C368—H368117.8
C365—N323—C466105 (6)N324—C368—C369124 (3)
C365—N323—Zn34v124.7 (19)C369—C368—H368117.8
C365—N323—Zn54v144 (2)C357—C358—C359119 (2)
C365—N323—C366118 (2)C357—C358—H358120.7
C466—N323—Zn44v121 (2)C359—C358—H358120.7
C466—N323—Zn34v118 (2)C309—C313—H313120.7
C466—N323—Zn54v103 (3)C309—C313—C312119 (2)
Zn34v—N323—Zn54v19.1 (11)C312—C313—H313120.7
C366—N323—Zn54v97.7 (19)C303—C302—H302120.8
C324—N308—C326114.9 (17)C303—C302—C301118.4 (18)
N320—C360—N321126.9 (15)C301—C302—H302120.8
N320—C360—C357116.8 (15)C392—C393—C396123 (2)
N321—C360—C357116.2 (18)C392—C393—C394116 (2)
C379—N327—C378112.7 (17)C394—C393—C396121 (3)
C380—N328—C379116.8 (17)N305—C312—C313124 (2)
C307—N303—C306118.8 (18)N305—C312—H312118.1
C390—N330—Zn38121.5 (15)C313—C312—H312118.1
C390—N330—Zn48117.7 (15)C334—C333—H333120.8
C390—N330—Zn58105 (3)C334—C333—C332118 (3)
C386—N330—Zn38116.7 (17)C332—C333—H333120.8
C386—N330—C390121 (2)N336—C404—H404118.7
C386—N330—Zn48121.2 (17)C405—C404—N336123 (3)
C386—N330—Zn58128 (3)C405—C404—H404118.7
C368—N324—Zn36119.4 (18)N325—C377—C376121 (3)
C368—N324—Zn46125.8 (18)N325—C377—H377119.3
C372—N324—Zn36125 (2)C376—C377—H377119.3
C372—N324—C368116 (2)N329—C384—H384118.8
C372—N324—Zn46118 (2)C385—C384—N329122 (2)
C314—N306—Zn32121.8 (15)C385—C384—H384118.8
C314—N306—Zn42125.6 (15)C4A—C3A—H3A119.5
C318—N306—Zn32120.1 (15)C4A—C3A—C2A121 (2)
C318—N306—C314117.9 (19)C2A—C3A—H3A119.5
C318—N306—Zn42115.8 (15)C3A—C2A—H2A120.6
C397—N333—C396112 (2)C1A—C2A—C3A119 (2)
Zn37iii—N335—Zn47iii2.2 (7)C1A—C2A—H2A120.6
C401—N335—Zn37iii123.0 (18)C4A—C5A—C13A121 (2)
C401—N335—C502111 (5)C6A—C5A—C4A118 (2)
C401—N335—Zn47iii120.8 (19)C6A—C5A—C13A121 (2)
C401—N335—C402122 (2)C12A—O3A—C15A117 (3)
C502—N335—Zn37iii116 (2)C327—C331—H331119.7
C502—N335—Zn47iii117 (2)C327—C331—C330121 (3)
C305—N301—Zn31122.7 (14)C330—C331—H331119.7
C305—N301—Zn41128.2 (14)N317—C347—C346121 (2)
C301—N301—Zn31119.9 (15)N317—C347—H347119.4
C301—N301—C305116.1 (17)C346—C347—H347119.4
C301—N301—Zn41115.7 (15)C375—C374—H374120.5
C377—N325—Zn36121 (2)C373—C374—C375119 (2)
C377—N325—Zn46113 (2)C373—C374—H374120.5
C373—N325—Zn36115.8 (16)C393—C392—H392117.8
C373—N325—C377123 (2)C393—C392—C391124 (3)
C373—N325—Zn46123.1 (15)C391—C392—H392117.8
C336—N312—Zn33121.3 (19)N312—C336—C335123 (3)
C336—N312—Zn43132 (2)N312—C336—H336118.3
C332—N312—Zn33123 (2)C335—C336—H336118.3
C332—N312—C336116 (3)C370—C369—H369121.1
C332—N312—Zn43112 (2)C368—C369—C370118 (2)
C320—C321—C324121.8 (17)C368—C369—H369121.1
C320—C321—C322121 (2)N329—C383—C382124 (2)
C322—C321—C324117 (2)N329—C383—H383117.9
C349—C345—C343119.0 (18)C382—C383—H383117.9
C346—C345—C343123.5 (18)N325—C373—C374121 (2)
C346—C345—C349117.6 (19)N325—C373—H373119.4
C361—N322—C362114.1 (17)C374—C373—H373119.4
C396—N332—C398114 (2)C321—C322—H322121.9
C364—C363—C361124.6 (18)C323—C322—C321116 (2)
C364—C363—C467104 (5)C323—C322—H322121.9
C364—C363—C367118 (2)C7A—C8A—C9A120.5 (19)
C467—C363—C361119 (3)O2A—C8A—C7A115.9 (19)
C367—C363—C361117 (2)O2A—C8A—C9A124 (2)
N309—C324—C321117.7 (19)C363—C467—H467120.6
N308—C324—N309122.4 (17)C466—C467—C363119 (4)
N308—C324—C321119.9 (16)C466—C467—H467120.6
N314—C342—N315123.7 (16)C388—C387—H387123.0
N314—C342—C339118.3 (14)C386—C387—C388114 (2)
N315—C342—C339117.7 (15)C386—C387—H387123.0
C382—C381—C379122.0 (19)C12A—C11A—H11A119.6
C382—C381—C385117 (2)C10A—C11A—H11A119.6
C385—C381—C379120.9 (18)C10A—C11A—C12A121 (2)
N304—C307—C309116.9 (16)N301—C301—C302125 (2)
N303—C307—N304122.3 (17)N301—C301—H301117.3
N303—C307—C309120.5 (18)C302—C301—H301117.3
C310—C309—C307117.7 (17)N324—C372—H372117.0
C313—C309—C307126.1 (19)N324—C372—C371126 (3)
C313—C309—C310116.1 (18)C371—C372—H372117.0
N321—C361—C363115.1 (19)N336—C408—H408118.4
N322—C361—N321127.1 (17)N336—C408—C407123 (2)
N322—C361—C363117.8 (18)C407—C408—H408118.4
C329—N311—Zn31ii122.8 (19)C370—C371—C372116 (3)
C329—N311—Zn41ii131 (2)C370—C371—H371121.9
C330—N311—Zn31ii120.3 (15)C372—C371—H371121.9
C330—N311—C329117 (2)C406—C407—H407120.1
C330—N311—Zn41ii111.6 (17)C408—C407—C406120 (2)
C348—N317—Zn44127.9 (16)C408—C407—H407120.1
C348—N317—C347117.5 (18)N323—C466—H466120.3
C348—N317—Zn34123.1 (15)C467—C466—N323119 (4)
C348—N317—Zn54105 (3)C467—C466—H466120.3
C347—N317—Zn44114.6 (16)N335—C502—H502119.3
C347—N317—Zn34119.5 (15)N335—C502—C503121 (4)
C347—N317—Zn54136 (3)C503—C502—H502119.3
C384—N329—Zn37123.7 (16)N331—C391—C392118 (3)
C384—N329—C383117 (2)N331—C391—H391121.1
C384—N329—Zn47122.1 (17)C392—C391—H391121.1
C383—N329—Zn37119.0 (15)N331—C395—H395118.2
C383—N329—Zn47120.0 (16)N331—C395—C394124 (3)
C404—N336—Zn39121.4 (18)C394—C395—H395118.2
C408—N336—Zn39119 (2)N312—C332—C333124 (3)
C408—N336—C404118 (3)N312—C332—H332117.9
C351—C352—C344121.3 (17)C333—C332—H332117.9
C353—C352—C344123.6 (17)N311—C330—C331122 (2)
C353—C352—C351115.0 (16)N311—C330—H330119.0
N310—C325—N309127.7 (19)N311—C330—Zn41ii40.8 (11)
N310—C325—C327115.9 (18)C331—C330—H330119.0
N309—C325—C327116 (2)C331—C330—Zn41ii163 (2)
C357—C356—H356118.6Zn41ii—C330—H33078.3
C355—C356—H356118.6C393—C394—C395117 (3)
C355—C356—C357123 (2)C393—C394—H394121.3
C339—C338—H338122.2C395—C394—H394121.3
C337—C338—H338122.2N330—C386—C387125 (2)
C337—C338—C339116 (2)N330—C386—H386117.5
C304—C303—C306121.0 (17)C387—C386—H386117.5
C302—C303—C304117.3 (17)C2A—C1A—H1AA119.9
C302—C303—C306121.7 (17)C6A—C1A—C2A120 (2)
C303—C304—H304121.3C6A—C1A—H1AA119.9
C305—C304—C303117.4 (17)C406—C405—H405120.3
C305—C304—H304121.3C404—C405—C406119 (3)
C356—C357—C360121.5 (17)C404—C405—H405120.3
C358—C357—C360121 (2)C399—C503—H503121.6
C358—C357—C356118 (2)C502—C503—C399117 (4)
N326—C380—C388115.7 (17)C502—C503—H503121.6
N328—C380—N326125.2 (18)O3A—C12A—C7A116 (2)
N328—C380—C388119.0 (17)O3A—C12A—C11A124 (2)
N318—C354—H354120.2C11A—C12A—C7A120 (2)
N318—C354—C353119.6 (19)C8A—C9A—H9A119.6
C353—C354—H354120.2C10A—C9A—C8A121 (2)
C315—C316—C308123.4 (16)C10A—C9A—H9A119.6
C317—C316—C308122.1 (18)O2A—C14A—H14A109.5
C317—C316—C315114.5 (19)O2A—C14A—H14B109.5
C397—N334—C398116 (2)O2A—C14A—H14C109.5
N326—C378—N327125.2 (18)H14A—C14A—H14B109.5
N326—C378—C375118 (2)H14A—C14A—H14C109.5
N327—C378—C375116.8 (19)H14B—C14A—H14C109.5
N302—C306—C303121.8 (18)C11A—C10A—C9A119 (2)
N303—C306—N302122.3 (18)C11A—C10A—H10A120.6
N303—C306—C303115.9 (18)C9A—C10A—H10A120.6
N302—C308—C316115.4 (15)O1A—C13A—C5A113 (2)
N304—C308—N302125.6 (18)O1A—C13A—H13A108.9
N304—C308—C316119.1 (17)O1A—C13A—H13B108.9
C389—C388—C380122 (2)C5A—C13A—H13A108.9
C389—C388—C387121 (2)C5A—C13A—H13B108.9
C387—C388—C380116.5 (17)H13A—C13A—H13B107.7
N315—C343—C345116.5 (15)C5A—C6A—H6A119.3
N316—C343—N315124.4 (15)C1A—C6A—C5A121 (2)
N316—C343—C345119.1 (15)C1A—C6A—H6A119.3
C391—N331—Zn38116 (2)O3A—C15A—H15A109.5
C391—N331—Zn48124 (2)O3A—C15A—H15B109.5
C391—N331—Zn58151 (3)O3A—C15A—H15C109.5
C395—N331—Zn38123 (2)H15A—C15A—H15B109.5
C395—N331—C391120 (2)H15A—C15A—H15C109.5
C395—N331—Zn48115 (2)H15B—C15A—H15C109.5
C395—N331—Zn5887 (2)N307—Zn42—I404105.7 (8)
C316—C315—H315119.1N307—Zn42—I403109.0 (7)
C314—C315—C316122 (2)N306—Zn42—N307103.7 (9)
C314—C315—H315119.1N306—Zn42—I404101.1 (8)
C338—C339—C342119.7 (16)N306—Zn42—I403110.6 (9)
C340—C339—C342120.2 (17)I404—Zn42—I403124.8 (7)
C340—C339—C338120.1 (17)N335ii—Zn47—I414109.0 (11)
N313—C341—H341117.9N335ii—Zn47—I413107.9 (11)
N313—C341—C340124 (2)N329—Zn47—N335ii98.1 (12)
C340—C341—H341117.9N329—Zn47—I414107.4 (10)
N314—C344—C352119.3 (14)N329—Zn47—I413107.3 (11)
N316—C344—N314124.0 (15)I413—Zn47—I414124.0 (11)
N316—C344—C352116.5 (16)N301—Zn41—C330iii101.7 (11)
C328—C327—C325121.9 (19)N301—Zn41—I401100.9 (9)
C328—C327—C331116 (2)N301—Zn41—I402107.4 (10)
C331—C327—C325122 (2)N311iii—Zn41—N301104.7 (10)
N327—C379—N328124.6 (18)N311iii—Zn41—C330iii27.6 (9)
N327—C379—C381117.9 (17)N311iii—Zn41—I401102.9 (11)
N328—C379—C381117.5 (17)N311iii—Zn41—I402110.5 (10)
N320—C362—C370118.8 (17)I401—Zn41—I402128.1 (8)
N322—C362—N320124 (2)N313—Zn43—N312101.3 (9)
N322—C362—C370116.8 (17)N313—Zn43—I405104.2 (8)
C363—C364—H364119.0N313—Zn43—I406110.3 (9)
C363—C364—C365122 (2)N312—Zn43—I405101.5 (9)
C365—C364—H364119.0N312—Zn43—I406118.9 (10)
N319—C355—C356119 (2)I405—Zn43—I406118.4 (7)
N319—C355—H355120.3N330—Zn48—N33198.2 (8)
C356—C355—H355120.3N330—Zn48—I416109.3 (9)
N311—C329—H329116.7N330—Zn48—I415102.4 (8)
N311—C329—C328127 (3)N331—Zn48—I416106.1 (10)
C328—C329—H329116.7N331—Zn48—I415108.7 (10)
C335—C334—C326123 (2)I416—Zn48—I415128.2 (6)
C335—C334—C333116 (3)N323i—Zn34—I307106.0 (8)
C333—C334—C326120 (2)N323i—Zn34—I308109.4 (8)
N301—C305—C304125.5 (18)N317—Zn34—N323i101.4 (9)
N301—C305—H305117.3N317—Zn34—I307105.5 (8)
C304—C305—H305117.3N317—Zn34—I308108.2 (8)
C321—C320—H320120.0I307—Zn34—I308124.0 (8)
C321—C320—C319120 (2)N324—Zn46—N325101.9 (8)
C319—C320—H320120.0N324—Zn46—I312110.8 (7)
C388—C389—H389119.0N324—Zn46—I311103.5 (7)
C388—C389—C390122 (2)N325—Zn46—I312106.5 (7)
C390—C389—H389119.0N325—Zn46—I311110.5 (6)
N317—C348—H348118.3I311—Zn46—I312122.0 (3)
N317—C348—C349123 (2)N323i—Zn54—I50795 (3)
C349—C348—H348118.3N323i—Zn54—I508105 (4)
C352—C351—H351119.6N317—Zn54—N323i99 (5)
C350—C351—C352120.8 (18)N317—Zn54—I50796 (3)
C350—C351—H351119.6N317—Zn54—I508128 (4)
C352—C353—C354123.5 (18)I507—Zn54—I508127 (5)
C352—C353—H353118.2N330—Zn58—N33190 (3)
C354—C353—H353118.2N330—Zn58—I51596 (2)
N333—C397—C399114 (2)N330—Zn58—I516117 (3)
N334—C397—N333127 (2)N331—Zn58—I51588.0 (19)
N334—C397—C399118.3 (19)N331—Zn58—I516133 (4)
C381—C382—H382121.2I515—Zn58—I516123 (4)
C381—C382—C383118 (2)C399—C403—H403121.4
C383—C382—H382121.2C402—C403—C399117 (3)
N313—C337—C338126 (2)C402—C403—H403121.4
N313—C337—H337117.1N335—C402—C403122 (3)
C338—C337—H337117.1N335—C402—H402118.8
N335—C401—H401120.1C403—C402—H402118.8
N335—C401—C400120 (2)C363—C367—H367121.0
C400—C401—H401120.1C366—C367—C363118 (3)
C407—C406—C398122 (2)C366—C367—H367121.0
C405—C406—C398121 (2)N323—C366—H366119.8
C405—C406—C407116 (3)C367—C366—N323120 (3)
N307—C319—C320121 (2)C367—C366—H366119.8
Zn35—N318—C354—C353175 (2)C355—C356—C357—C3584 (3)
Zn35—N318—C350—C351178 (2)C329—N311—C330—C3313 (4)
Zn35—N319—C355—C356172.9 (14)C329—N311—C330—Zn41ii173 (3)
Zn35—N319—C359—C358174.9 (19)C334—C335—C336—N3122 (6)
Zn32—N307—C319—C320173.3 (17)C334—C333—C332—N3121 (6)
Zn32—N307—C323—C322175.2 (19)C305—N301—C301—C3021 (5)
Zn32—N306—C314—C315174 (2)C320—C321—C324—N3092 (3)
Zn32—N306—C318—C317174 (2)C320—C321—C324—N308177 (2)
Zn44v—N323—C365—C364179 (2)C320—C321—C322—C32310 (4)
Zn44v—N323—C366—C367178 (3)C389—C388—C387—C3860 (4)
Zn44—N317—C348—C349176 (2)C348—N317—C347—C3464 (4)
Zn44—N317—C347—C346178 (2)C351—C352—C344—N3144 (3)
Zn37iii—N335—C401—C400179.8 (17)C351—C352—C344—N316179 (2)
Zn37iii—N335—C502—C503169 (9)C351—C352—C353—C3543 (4)
Zn37—N329—C384—C385177 (2)C353—C352—C344—N314176 (2)
Zn37—N329—C383—C382178 (2)C353—C352—C344—N3161 (3)
Zn31—N301—C305—C304166 (2)C353—C352—C351—C3500 (4)
Zn31—N301—C301—C302168 (3)C397—N333—C396—N3328 (3)
Zn31ii—N311—C329—C328171.7 (19)C397—N333—C396—C393172 (2)
Zn31ii—N311—C330—C331176 (2)C397—N334—C398—N3321 (4)
Zn39vi—N305—C311—C310178 (2)C397—N334—C398—C406176 (2)
Zn39vi—N305—C312—C313179 (2)C397—C399—C503—C502175 (8)
Zn39—N336—C404—C405170 (3)C397—C399—C403—C402178 (4)
Zn39—N336—C408—C407176 (3)C382—C381—C379—N3272 (3)
Zn36—N324—C368—C369180 (3)C382—C381—C379—N328180 (2)
Zn36—N324—C372—C371179 (3)C382—C381—C385—C3840 (4)
Zn36—N325—C377—C376180 (2)C337—N313—C341—C3400 (4)
Zn36—N325—C373—C374176 (2)C337—C338—C339—C342173 (2)
Zn33—N313—C341—C340179.0 (19)C337—C338—C339—C3407 (4)
Zn33—N313—C337—C338174 (2)C401—N335—C502—C50345 (13)
Zn33—N312—C336—C335180 (3)C401—N335—C402—C4036 (6)
Zn33—N312—C332—C333179 (3)C401—C400—C399—C397178 (2)
Zn38—N330—C390—C389167.2 (19)C401—C400—C399—C50326 (7)
Zn38—N330—C386—C387170 (3)C401—C400—C399—C4038 (4)
Zn38—N331—C391—C392172.6 (17)C319—N307—C323—C3223 (3)
Zn38—N331—C395—C394174 (3)C398—N332—C396—N3334 (3)
N310—C325—C327—C328175.3 (19)C398—N332—C396—C393176 (2)
N310—C325—C327—C3311 (3)C398—N334—C397—N3337 (4)
N314—C342—C339—C338166 (2)C398—N334—C397—C399177 (2)
N314—C342—C339—C34013 (3)C398—C406—C407—C408175 (3)
N320—C360—C357—C356167.3 (17)C398—C406—C405—C404179 (3)
N320—C360—C357—C35811 (3)C375—C376—C377—N3254 (5)
N320—C362—C370—C36916 (3)C375—C374—C373—N3256 (4)
N320—C362—C370—C371160 (3)C311—N305—C312—C3131 (4)
N309—C325—C327—C3283 (3)C314—N306—C318—C3170 (4)
N309—C325—C327—C331180 (2)C323—N307—C319—C3205 (3)
N326—C380—C388—C389177 (2)C326—N310—C325—N3092 (3)
N326—C380—C388—C3874 (3)C326—N310—C325—C327176.3 (18)
N326—C378—C375—C3768 (4)C326—N308—C324—N3091 (3)
N326—C378—C375—C374173 (2)C326—N308—C324—C321178.2 (18)
N315—C342—C339—C3389 (3)C326—C334—C335—C336178 (3)
N315—C342—C339—C340172 (2)C326—C334—C333—C332177 (3)
N304—C307—C309—C310175 (2)C365—N323—C466—C46743 (18)
N304—C307—C309—C3135 (4)C365—N323—C366—C3679 (5)
N305—C311—C310—C3093 (4)C396—N333—C397—N33410 (4)
N321—C360—C357—C35615 (3)C396—N333—C397—C399173.8 (19)
N321—C360—C357—C358167 (2)C396—N332—C398—N3340 (3)
N313—C341—C340—C3393 (4)C396—N332—C398—C406175 (2)
N307—C323—C322—C3214 (4)C396—C393—C392—C391179 (2)
N318—C354—C353—C3523 (4)C396—C393—C394—C395177 (3)
N319—C359—C358—C3572 (4)C359—N319—C355—C3567 (3)
C360—N320—C362—N3221 (3)C400—C399—C503—C50219 (13)
C360—N320—C362—C370179.2 (16)C400—C399—C403—C4027 (6)
C360—N321—C361—N3224 (3)C349—C345—C343—N315173 (2)
C360—N321—C361—C363174.2 (16)C349—C345—C343—N3167 (3)
C360—C357—C358—C359176 (2)C349—C345—C346—C3470 (4)
N327—C378—C375—C376175 (2)C350—N318—C354—C3530 (4)
N327—C378—C375—C3744 (4)C310—C309—C313—C3123 (4)
N328—C380—C388—C3894 (3)C346—C345—C343—N3156 (3)
N328—C380—C388—C387176 (2)C346—C345—C343—N316174 (2)
N303—C307—C309—C31011 (4)C346—C345—C349—C3482 (4)
N303—C307—C309—C313169 (3)C318—N306—C314—C3150 (4)
N324—C368—C369—C3701 (6)C328—C327—C331—C3309 (4)
N324—C372—C371—C3700 (6)C317—C316—C308—N302178 (2)
N306—C318—C317—C3161 (4)C317—C316—C308—N3040 (4)
N333—C397—C399—C40011 (3)C317—C316—C315—C3142 (4)
N333—C397—C399—C503165 (8)C335—C334—C326—N31017 (4)
N333—C397—C399—C403159 (3)C335—C334—C326—N308159 (3)
N333—C396—C393—C39214 (4)C335—C334—C333—C3321 (5)
N333—C396—C393—C394167 (3)C399—C403—C402—N3350 (7)
N335—C401—C400—C3992 (4)C7A—C4A—C3A—C2A176 (3)
N335—C502—C503—C39917 (17)C7A—C4A—C5A—C13A1 (5)
C321—C320—C319—N3071 (4)C7A—C4A—C5A—C6A177 (3)
C345—C346—C347—N3171 (5)C7A—C8A—C9A—C10A3 (5)
N322—C362—C370—C369164 (2)O2A—C8A—C9A—C10A177 (3)
N322—C362—C370—C37120 (3)C4A—C7A—C8A—O2A0 (5)
N332—C396—C393—C392166 (2)C4A—C7A—C8A—C9A179 (3)
N332—C396—C393—C39413 (4)C4A—C7A—C12A—O3A2 (4)
C363—C364—C365—N3237 (4)C4A—C7A—C12A—C11A177 (3)
C363—C467—C466—N3237 (24)C4A—C3A—C2A—C1A2 (5)
C363—C367—C366—N3234 (5)C4A—C5A—C13A—O1A159 (3)
C324—N309—C325—N3103 (3)C4A—C5A—C6A—C1A1 (5)
C324—N309—C325—C327175.4 (16)C376—C375—C374—C3737 (4)
C324—N308—C326—N3100 (3)C390—N330—C386—C3870 (6)
C324—N308—C326—C334175.6 (18)C385—C381—C379—N327177 (2)
C324—C321—C320—C319177 (2)C385—C381—C379—N3284 (3)
C324—C321—C322—C323175 (2)C385—C381—C382—C3832 (4)
C342—N314—C344—N3160 (3)C368—N324—C372—C3713 (6)
C342—N314—C344—C352176 (2)C313—C309—C310—C3111 (4)
C342—N315—C343—N3162 (3)C302—C303—C304—C3051 (4)
C342—N315—C343—C345179.0 (19)C302—C303—C306—N302170 (3)
C342—C339—C340—C341178 (2)C302—C303—C306—N30310 (4)
C381—C382—C383—N3292 (4)C393—C392—C391—N3310 (4)
C381—C385—C384—N3291 (4)C312—N305—C311—C3104 (4)
C307—N304—C308—N3024 (3)C333—C334—C326—N310159 (3)
C307—N304—C308—C316175 (2)C333—C334—C326—N30824 (3)
C307—N303—C306—N3023 (4)C333—C334—C335—C3361 (5)
C307—N303—C306—C303177 (2)C404—N336—C408—C4078 (6)
C307—C309—C310—C311180 (100)C377—N325—C373—C3741 (4)
C307—C309—C313—C312177 (2)C384—N329—C383—C3821 (4)
C309—C313—C312—N3052 (4)C3A—C4A—C5A—C13A179 (3)
C361—N321—C360—N3206 (3)C3A—C4A—C5A—C6A2 (5)
C361—N321—C360—C357176.4 (16)C3A—C2A—C1A—C6A1 (5)
C361—N322—C362—N3202 (3)C2A—C1A—C6A—C5A1 (5)
C361—N322—C362—C370177.9 (17)C5A—C4A—C3A—C2A2 (5)
C361—C363—C364—C365175 (2)C331—C327—C328—C3295 (3)
C361—C363—C467—C466179 (12)C347—N317—C348—C3496 (4)
C361—C363—C367—C366177 (3)C374—C375—C376—C3773 (4)
N311—C329—C328—C3270 (4)C392—C393—C394—C3953 (5)
N317—C348—C349—C3455 (4)C336—N312—C332—C3331 (5)
N336—C404—C405—C4067 (6)C369—C370—C371—C3723 (5)
N336—C408—C407—C4064 (7)C383—N329—C384—C3851 (4)
C352—C351—C350—N3183 (4)C373—N325—C377—C3766 (5)
C325—N310—C326—N3080 (3)C322—C321—C324—N309171.9 (19)
C325—N310—C326—C334176.0 (18)C322—C321—C324—N3089 (3)
C325—N309—C324—N3082 (2)C322—C321—C320—C3199 (4)
C325—N309—C324—C321176.8 (16)C8A—C7A—C4A—C3A72 (4)
C325—C327—C328—C329178 (2)C8A—C7A—C4A—C5A110 (4)
C325—C327—C331—C330174 (2)C8A—C7A—C12A—O3A180 (3)
C356—C357—C358—C3596 (3)C8A—C7A—C12A—C11A2 (5)
C338—C339—C340—C3411 (4)C8A—C9A—C10A—C11A3 (6)
C303—C304—C305—N3011 (4)C467—C363—C361—N321161 (8)
C303—C302—C301—N3013 (6)C467—C363—C361—N32220 (8)
C304—C303—C306—N3028 (4)C467—C363—C364—C36544 (6)
C304—C303—C306—N303172 (2)C387—C388—C389—C3902 (4)
C304—C303—C302—C3012 (4)C301—N301—C305—C3040 (4)
C357—C356—C355—N3193 (3)C372—N324—C368—C3692 (6)
C380—N326—C378—N3277 (3)C408—N336—C404—C4052 (5)
C380—N326—C378—C375170 (2)C371—C370—C369—C3684 (5)
C380—N328—C379—N3273 (3)C407—C406—C398—N332164 (3)
C380—N328—C379—C381175.4 (19)C407—C406—C398—N33421 (4)
C380—C388—C389—C390177 (2)C407—C406—C405—C40411 (5)
C380—C388—C387—C386180 (3)C466—N323—C365—C36438 (7)
C354—N318—C350—C3513 (4)C502—N335—C401—C40037 (7)
C316—C315—C314—N3061 (4)C391—N331—C395—C3943 (5)
N334—C397—C399—C400166 (2)C395—N331—C391—C3921 (4)
N334—C397—C399—C50312 (8)C332—N312—C336—C3352 (5)
N334—C397—C399—C40324 (4)C330—N311—C329—C3281 (4)
C378—N326—C380—N3284 (3)C394—C393—C392—C3912 (4)
C378—N326—C380—C388175.0 (19)C386—N330—C390—C3893 (4)
C378—N327—C379—N3281 (3)C405—C406—C398—N3326 (4)
C378—N327—C379—C381177.9 (19)C405—C406—C398—N334169 (3)
C378—C375—C376—C377179 (3)C405—C406—C407—C4085 (6)
C378—C375—C374—C373174 (2)C12A—C7A—C4A—C3A107 (4)
C306—N302—C308—N3043 (4)C12A—C7A—C4A—C5A72 (4)
C306—N302—C308—C316175 (2)C12A—C7A—C8A—O2A179 (3)
C306—N303—C307—N3042 (4)C12A—C7A—C8A—C9A1 (5)
C306—N303—C307—C309171 (2)C12A—C11A—C10A—C9A0 (6)
C306—C303—C304—C305178 (2)C14A—O2A—C8A—C7A173 (3)
C306—C303—C302—C301180 (3)C14A—O2A—C8A—C9A7 (5)
C308—N302—C306—N3030 (3)C10A—C11A—C12A—C7A2 (6)
C308—N302—C306—C303180 (2)C10A—C11A—C12A—O3A180 (3)
C308—N304—C307—N3031 (3)C13A—C5A—C6A—C1A179 (3)
C308—N304—C307—C309174 (2)C6A—C5A—C13A—O1A24 (5)
C308—C316—C315—C314179 (3)C15A—O3A—C12A—C7A178 (4)
C308—C316—C317—C318179 (3)C15A—O3A—C12A—C11A0 (5)
C388—C389—C390—N3304 (4)Zn42—N307—C319—C320171.0 (18)
C388—C387—C386—N3301 (6)Zn42—N307—C323—C322172.6 (19)
C343—N315—C342—N3142 (3)Zn42—N306—C314—C315170 (2)
C343—N315—C342—C339173 (2)Zn42—N306—C318—C317170 (2)
C343—N316—C344—N3143 (3)Zn47iii—N335—C401—C400179.9 (18)
C343—N316—C344—C352179.3 (19)Zn47iii—N335—C402—C403179 (4)
C343—C345—C349—C348177 (2)Zn47—N329—C384—C385171 (2)
C343—C345—C346—C347179 (2)Zn47—N329—C383—C382172 (3)
N331—C395—C394—C3934 (6)Zn41—N301—C305—C304180 (2)
C315—C316—C308—N3023 (3)Zn41—N301—C301—C302179 (3)
C315—C316—C308—N304179 (2)Zn41ii—N311—C329—C328170.3 (19)
C315—C316—C317—C3182 (4)Zn41ii—N311—C330—C331176 (2)
C339—C338—C337—N31310 (4)Zn43—N313—C341—C340176 (2)
C341—N313—C337—C3387 (4)Zn43—N313—C337—C338178 (2)
C344—N314—C342—N3153 (3)Zn43—N312—C336—C335171 (2)
C344—N314—C342—C339171.7 (19)Zn43—N312—C332—C333173 (3)
C344—N316—C343—N3154 (3)Zn48—N330—C390—C389175 (2)
C344—N316—C343—C345177.0 (19)Zn48—N330—C386—C387178 (3)
C344—C352—C351—C350179 (2)Zn48—N331—C391—C392172.9 (17)
C344—C352—C353—C354178 (2)Zn48—N331—C395—C394176 (3)
C327—C331—C330—N3119 (5)Zn34v—N323—C365—C364178.5 (19)
C327—C331—C330—Zn41ii1 (10)Zn34v—N323—C466—C467173 (13)
C379—N327—C378—N3265 (3)Zn34—N317—C348—C349172 (2)
C379—N327—C378—C375172 (2)Zn34—N317—C347—C346175 (2)
C379—N328—C380—N3260 (3)Zn46—N324—C368—C369175 (3)
C379—N328—C380—C388179.9 (19)Zn46—N324—C372—C371177 (3)
C379—C381—C382—C383177 (2)Zn46—N325—C377—C376179 (100)
C379—C381—C385—C384176 (2)Zn46—N325—C373—C374176 (2)
C362—N320—C360—N3214 (3)Zn54v—N323—C365—C364177 (5)
C362—N320—C360—C357178.8 (15)Zn54—N317—C348—C349175 (3)
C362—N322—C361—N3211 (3)Zn54—N317—C347—C346168 (4)
C362—N322—C361—C363177.9 (17)Zn58—N330—C390—C389157 (3)
C362—C370—C369—C368180 (3)Zn58—N330—C386—C387148 (3)
C362—C370—C371—C372179 (3)Zn58—N331—C391—C392166 (6)
C364—C363—C361—N32125 (3)Zn58—N331—C395—C394176 (4)
C364—C363—C361—N322156 (2)C402—N335—C401—C4005 (5)
C364—C363—C467—C46636 (16)C367—C363—C361—N321151 (2)
C364—C363—C367—C3660 (4)C367—C363—C361—N32227 (3)
C355—N319—C359—C3585 (3)C367—C363—C364—C3652 (4)
C355—C356—C357—C360178.1 (18)C366—N323—C365—C36410 (4)
Symmetry codes: (i) x, y+1, z+1/2; (ii) x, y, z+1/2; (iii) x, y, z1/2; (iv) x+1/2, y+1/2, z; (v) x, y+1, z1/2; (vi) x1/2, y1/2, 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 = 1606.46Dx = 1.387 Mg m3
Monoclinic, C2/cCu Kα radiation, λ = 1.54184 Å
a = 34.4432 (11) ÅCell parameters from 13332 reflections
b = 15.0627 (4) Åθ = 2.6–65.2°
c = 30.2136 (14) ŵ = 20.20 mm1
β = 100.996 (4)°T = 100 K
V = 15387.3 (10) Å3Block, colourless
Z = 80.22 × 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 HF9808 reflections with I > 2σ(I)
Arc)Sec VHF Varimax focusing mirrors monochromatorRint = 0.042
Detector resolution: 10 pixels mm-1θmax = 68.3°, θmin = 2.6°
profile data from ω–scansh = 4141
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 = 1717
Tmin = 0.056, Tmax = 0.475l = 3535
66878 measured reflections
Refinement top
Refinement on F2Primary atom site location: dual
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.090H-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 reflectionsΔρmax = 1.43 e Å3
668 parametersΔρmin = 1.18 e Å3
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
xyzUiso*/UeqOcc. (<1)
I3060.38426 (14)1.2404 (4)0.4420 (2)0.0865 (11)0.69 (3)
I3050.47569 (8)1.1506 (2)0.36317 (12)0.0796 (12)0.69 (3)
I4020.1191 (2)0.2357 (4)0.5750 (3)0.136 (2)0.465
I4030.37578 (15)0.6567 (3)0.80787 (16)0.1007 (11)0.3989
I4010.1599 (2)0.0546 (8)0.4717 (3)0.139 (2)0.465
Zn330.42061 (13)1.1230 (3)0.40616 (14)0.0640 (19)0.69 (3)
I4040.27053 (12)0.7347 (3)0.70923 (15)0.0981 (10)0.3989
Zn410.1352 (4)0.0866 (9)0.5429 (4)0.103 (4)0.465
Zn420.3308 (2)0.6377 (5)0.7317 (2)0.0748 (16)0.3989
N3030.2808 (2)0.0522 (5)0.7251 (3)0.068 (2)
N3050.3791 (2)0.0497 (6)0.8601 (3)0.070 (2)
N3040.3184 (3)0.1796 (5)0.7505 (3)0.072 (3)
N3080.4293 (3)0.7771 (6)0.5612 (3)0.074 (2)
N3100.4819 (3)0.7317 (5)0.5258 (3)0.072 (2)
N3120.4372 (3)1.0237 (6)0.4529 (3)0.071 (2)
N3020.2667 (3)0.1900 (6)0.6863 (3)0.075 (3)
N3090.4637 (3)0.6454 (6)0.5839 (4)0.079 (3)
N3110.5827 (3)0.4882 (7)0.5476 (5)0.095 (4)
C3270.5187 (3)0.6000 (6)0.5513 (4)0.070 (3)
C3340.4496 (3)0.8711 (6)0.5049 (4)0.064 (3)
C3070.3098 (3)0.0940 (6)0.7536 (4)0.068 (3)
C3360.4668 (3)0.9659 (7)0.4495 (4)0.069 (3)
H3360.4834350.9786670.4285390.083*
N3060.3136 (4)0.5028 (7)0.7206 (5)0.111 (4)
C3080.2956 (3)0.2254 (7)0.7165 (4)0.072 (3)
C3260.4540 (4)0.7876 (7)0.5322 (4)0.073 (3)
N3010.1723 (3)0.0300 (6)0.5982 (4)0.099 (4)
C3350.4738 (3)0.8900 (7)0.4749 (4)0.073 (3)
H3350.4949290.8513320.4717550.088*
C3110.3506 (3)0.0892 (7)0.8315 (4)0.080 (3)
H3110.3463810.1507140.8355340.096*
C3250.4863 (3)0.6610 (7)0.5529 (4)0.070 (3)
C3030.2313 (3)0.0567 (7)0.6587 (4)0.073 (3)
C3060.2603 (3)0.1014 (6)0.6921 (4)0.069 (3)
C3090.3335 (3)0.0437 (6)0.7912 (4)0.065 (3)
C3310.5357 (4)0.5930 (8)0.5133 (5)0.086 (4)
H3310.5255560.6275720.4873680.103*
C3240.4357 (3)0.7033 (7)0.5857 (4)0.073 (3)
C3210.4098 (4)0.6883 (8)0.6181 (4)0.080 (3)
N3070.3596 (5)0.6571 (7)0.6787 (5)0.118 (5)
C3160.3018 (4)0.3216 (7)0.7171 (5)0.086 (4)
C3100.3271 (4)0.0471 (7)0.7967 (4)0.085 (4)
H3100.3069020.0780390.7767870.102*
C3040.2075 (4)0.1012 (7)0.6232 (5)0.089 (4)
H3040.2110360.1629460.6190650.106*
C3300.5673 (4)0.5367 (8)0.5126 (5)0.085 (3)
H3300.5780790.5329980.4859780.102*
C3020.2230 (4)0.0325 (7)0.6628 (5)0.098 (5)
H3020.2376390.0664370.6868360.118*
C3320.4164 (5)1.0076 (9)0.4827 (6)0.099 (4)
H3320.3970011.0498350.4870610.119*
C3330.4209 (5)0.9302 (10)0.5096 (5)0.103 (5)
H3330.4040980.9197250.5306150.123*
C3050.1788 (4)0.0558 (8)0.5942 (5)0.098 (5)
H3050.1629910.0874100.5701580.118*
C3010.1939 (4)0.0714 (8)0.6322 (6)0.121 (7)
H3010.1888680.1326950.6358970.145*
C3200.4171 (6)0.6235 (11)0.6516 (6)0.117 (5)
H3200.4403800.5885180.6547340.140*
C3290.5683 (6)0.4975 (13)0.5851 (7)0.135 (7)
H3290.5806630.4655930.6111480.162*
C3150.2786 (5)0.3780 (8)0.6882 (6)0.121 (6)
H3150.2575860.3554120.6660380.145*
C3180.3371 (7)0.4508 (10)0.7472 (8)0.149 (8)
H3180.3597170.4747320.7664080.179*
C3130.3610 (4)0.0860 (9)0.8221 (5)0.111 (6)
H3130.3652670.1480550.8200660.133*
C3140.2858 (6)0.4689 (10)0.6913 (8)0.135 (7)
H3140.2694720.5073740.6707830.163*
C3120.3825 (4)0.0370 (7)0.8563 (5)0.108 (6)
H3120.4008650.0672440.8786750.129*
C3220.3741 (7)0.7311 (11)0.6147 (7)0.137 (7)
H3220.3661280.7718500.5906230.165*
C3170.3298 (6)0.3618 (9)0.7482 (6)0.130 (7)
H3170.3449330.3268480.7714190.157*
C3280.5366 (5)0.5503 (12)0.5884 (6)0.119 (6)
H3280.5269430.5530120.6157740.143*
C3230.3503 (6)0.7176 (10)0.6437 (8)0.126 (6)
H3230.3263280.7501380.6405490.151*
C3190.3914 (6)0.6095 (13)0.6798 (7)0.127 (6)
H3190.3967530.5629300.7013660.152*
I3020.1125 (3)0.2426 (4)0.5897 (4)0.169 (5)0.4818
Zn310.1281 (4)0.0970 (7)0.5531 (4)0.094 (3)0.4818
I3010.1495 (2)0.0827 (9)0.4778 (3)0.163 (4)0.4818
I3040.25334 (13)0.7190 (2)0.6838 (2)0.192 (2)0.5661
Zn320.3166 (2)0.6424 (4)0.7171 (3)0.139 (3)0.5661
I3030.3567 (2)0.6754 (3)0.79672 (17)0.220 (3)0.5661
I4060.3779 (5)1.2255 (11)0.4464 (4)0.100 (3)0.31 (3)
Zn430.4188 (4)1.1223 (6)0.4062 (4)0.105 (8)0.31 (3)
I4050.4778 (3)1.1495 (6)0.3693 (5)0.161 (7)0.31 (3)
I5040.2392 (8)0.694 (2)0.6461 (8)0.080*0.035
I5030.3426 (7)0.7063 (18)0.7633 (8)0.080*0.035
Zn520.3061 (11)0.648 (4)0.6888 (13)0.080*0.035
I5020.0972 (7)0.2313 (17)0.6032 (7)0.080*0.0532
Zn510.121 (2)0.101 (5)0.5701 (18)0.080*0.0532
I5010.1507 (8)0.0893 (16)0.4959 (7)0.080*0.0532
C20.3743 (13)0.004 (4)0.6658 (19)0.157 (15)0.2885
H2A0.3742750.0604040.6829490.188*0.2885
H2B0.3525910.0074680.6392100.188*0.2885
C30.4139 (15)0.005 (4)0.6500 (16)0.153 (15)0.2885
H3A0.4181980.0474260.6316920.184*0.2885
H3B0.4134960.0585740.6310630.184*0.2885
C40.4476 (12)0.012 (3)0.691 (2)0.152 (15)0.2885
H4A0.4734460.0138600.6817660.183*0.2885
H4B0.4473050.0405490.7111830.183*0.2885
C50.4416 (13)0.097 (3)0.7173 (18)0.155 (15)0.2885
H5A0.4425830.1490510.6976500.186*0.2885
H5B0.4632560.1027210.7439030.186*0.2885
C60.4019 (15)0.095 (4)0.7329 (15)0.145 (14)0.2885
H6A0.3973590.1539620.7456550.174*0.2885
H6B0.4032240.0507050.7572150.174*0.2885
C70.3669 (12)0.073 (3)0.6956 (16)0.124 (13)0.2885
H7A0.3437890.0592390.7093590.149*0.2885
H7B0.3602230.1264740.6763660.149*0.2885
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
I3060.0859 (18)0.0407 (15)0.122 (2)0.0052 (10)0.0079 (11)0.0049 (12)
I3050.0728 (16)0.0836 (14)0.0759 (15)0.0168 (13)0.0024 (9)0.0047 (9)
I4020.107 (3)0.053 (2)0.199 (4)0.0003 (17)0.098 (3)0.009 (2)
I4030.142 (2)0.0470 (13)0.1006 (18)0.0085 (13)0.0077 (17)0.0062 (11)
I4010.070 (3)0.193 (6)0.140 (3)0.010 (3)0.019 (2)0.081 (3)
Zn330.059 (3)0.056 (4)0.067 (3)0.001 (2)0.012 (2)0.005 (2)
I4040.102 (2)0.0438 (13)0.150 (2)0.0131 (12)0.0261 (17)0.0175 (13)
Zn410.067 (5)0.076 (4)0.137 (6)0.016 (3)0.053 (4)0.032 (4)
Zn420.091 (3)0.030 (2)0.097 (3)0.006 (2)0.002 (3)0.0058 (19)
N3030.064 (5)0.027 (4)0.099 (6)0.006 (3)0.021 (4)0.003 (4)
N3050.060 (5)0.047 (4)0.091 (6)0.006 (4)0.016 (4)0.010 (4)
N3040.065 (5)0.025 (4)0.113 (7)0.005 (3)0.020 (5)0.008 (4)
N3080.072 (6)0.056 (5)0.082 (6)0.001 (4)0.015 (5)0.005 (4)
N3100.072 (5)0.043 (4)0.084 (6)0.010 (4)0.026 (4)0.004 (4)
N3120.066 (5)0.062 (5)0.078 (6)0.006 (4)0.007 (5)0.005 (4)
N3020.074 (6)0.041 (4)0.097 (6)0.013 (4)0.015 (5)0.004 (4)
N3090.079 (6)0.047 (5)0.094 (7)0.002 (4)0.023 (5)0.003 (4)
N3110.085 (7)0.061 (6)0.117 (9)0.011 (5)0.040 (7)0.012 (6)
C3270.061 (6)0.037 (5)0.098 (8)0.003 (4)0.022 (6)0.001 (5)
C3340.069 (6)0.042 (5)0.070 (6)0.005 (4)0.015 (5)0.006 (4)
C3070.061 (6)0.030 (4)0.100 (7)0.007 (4)0.016 (5)0.000 (4)
C3360.058 (6)0.055 (6)0.086 (7)0.006 (5)0.012 (5)0.007 (5)
N3060.128 (10)0.032 (5)0.176 (13)0.014 (6)0.037 (9)0.007 (7)
C3080.066 (6)0.037 (5)0.104 (8)0.004 (4)0.009 (6)0.002 (5)
C3260.076 (7)0.050 (6)0.078 (7)0.005 (5)0.020 (6)0.012 (5)
N3010.077 (6)0.050 (5)0.140 (9)0.016 (4)0.051 (6)0.022 (5)
C3350.069 (6)0.049 (6)0.086 (7)0.010 (5)0.027 (6)0.001 (5)
C3110.076 (7)0.045 (5)0.100 (8)0.002 (5)0.028 (6)0.003 (5)
C3250.069 (6)0.045 (5)0.082 (7)0.006 (5)0.021 (6)0.001 (5)
C3030.058 (6)0.048 (5)0.101 (8)0.013 (4)0.020 (5)0.007 (5)
C3060.064 (6)0.029 (4)0.100 (7)0.009 (4)0.020 (5)0.005 (4)
C3090.061 (5)0.027 (4)0.094 (7)0.009 (4)0.019 (5)0.002 (4)
C3310.077 (7)0.065 (7)0.099 (9)0.014 (6)0.023 (7)0.009 (6)
C3240.076 (7)0.041 (5)0.090 (7)0.002 (5)0.018 (6)0.005 (5)
C3210.076 (7)0.055 (6)0.100 (8)0.003 (5)0.010 (6)0.002 (6)
N3070.166 (13)0.039 (5)0.175 (13)0.014 (7)0.094 (11)0.001 (7)
C3160.087 (8)0.039 (6)0.124 (10)0.002 (5)0.005 (7)0.001 (6)
C3100.081 (7)0.044 (5)0.108 (9)0.006 (5)0.036 (6)0.003 (5)
C3040.091 (8)0.037 (5)0.117 (9)0.003 (5)0.033 (7)0.003 (6)
C3300.067 (7)0.059 (7)0.116 (9)0.006 (5)0.012 (6)0.008 (6)
C3020.082 (8)0.040 (6)0.143 (11)0.014 (5)0.054 (8)0.010 (6)
C3320.110 (10)0.059 (7)0.128 (11)0.040 (7)0.019 (9)0.017 (7)
C3330.113 (11)0.093 (10)0.100 (9)0.042 (9)0.015 (8)0.030 (8)
C3050.101 (9)0.056 (7)0.110 (9)0.027 (6)0.051 (8)0.017 (6)
C3010.102 (10)0.049 (6)0.171 (14)0.009 (6)0.077 (10)0.011 (8)
C3200.128 (13)0.078 (10)0.149 (14)0.021 (9)0.037 (12)0.025 (10)
C3290.123 (13)0.126 (15)0.137 (14)0.066 (12)0.024 (11)0.046 (12)
C3150.122 (11)0.035 (6)0.178 (15)0.014 (7)0.039 (11)0.020 (7)
C3180.19 (2)0.040 (7)0.189 (19)0.017 (10)0.026 (16)0.007 (9)
C3130.108 (10)0.052 (7)0.138 (12)0.002 (6)0.065 (9)0.006 (7)
C3140.140 (15)0.040 (7)0.21 (2)0.022 (8)0.009 (14)0.024 (10)
C3120.113 (10)0.040 (6)0.133 (11)0.000 (6)0.072 (9)0.002 (6)
C3220.20 (2)0.068 (9)0.166 (17)0.043 (11)0.076 (16)0.034 (10)
C3170.164 (16)0.044 (7)0.154 (14)0.033 (8)0.044 (12)0.010 (8)
C3280.121 (12)0.121 (13)0.110 (11)0.057 (11)0.005 (9)0.043 (10)
C3230.138 (14)0.059 (8)0.196 (19)0.014 (9)0.070 (14)0.019 (10)
C3190.131 (14)0.094 (12)0.166 (17)0.002 (11)0.055 (13)0.042 (11)
I3020.144 (5)0.0360 (16)0.282 (10)0.0066 (19)0.076 (5)0.007 (3)
Zn310.069 (6)0.053 (3)0.139 (7)0.021 (3)0.037 (5)0.033 (5)
I3010.073 (3)0.239 (9)0.160 (5)0.013 (3)0.023 (3)0.118 (5)
I3040.187 (4)0.0552 (17)0.379 (7)0.054 (2)0.165 (4)0.079 (3)
Zn320.187 (7)0.0280 (19)0.227 (8)0.007 (3)0.104 (7)0.000 (4)
I3030.394 (8)0.108 (3)0.200 (5)0.136 (4)0.164 (5)0.075 (3)
I4060.160 (8)0.039 (4)0.092 (3)0.020 (4)0.004 (4)0.004 (2)
Zn430.125 (11)0.019 (5)0.134 (12)0.009 (5)0.071 (8)0.001 (5)
I4050.180 (10)0.114 (6)0.152 (7)0.094 (7)0.059 (7)0.030 (5)
C20.17 (3)0.12 (3)0.19 (3)0.01 (3)0.09 (3)0.01 (2)
C30.19 (3)0.11 (3)0.19 (4)0.01 (3)0.11 (3)0.01 (3)
C40.18 (3)0.11 (3)0.20 (4)0.03 (3)0.12 (3)0.02 (3)
C50.20 (3)0.12 (3)0.18 (3)0.03 (3)0.10 (3)0.01 (3)
C60.19 (3)0.11 (3)0.15 (3)0.01 (3)0.09 (2)0.02 (2)
C70.18 (3)0.08 (2)0.13 (3)0.00 (2)0.09 (2)0.04 (2)
Geometric parameters (Å, º) top
I306—Zn332.528 (5)N307—C3231.38 (2)
I305—Zn332.530 (4)N307—C3191.30 (2)
I402—Zn412.549 (11)N307—Zn322.061 (14)
I403—Zn422.533 (7)N307—Zn521.93 (5)
I401—Zn412.507 (12)C316—C3151.364 (17)
Zn33—N305i2.106 (10)C316—C3171.353 (19)
Zn33—N3122.062 (10)C310—H3100.9500
I404—Zn422.523 (7)C304—H3040.9500
Zn41—N311ii2.16 (2)C304—C3051.370 (16)
Zn41—N3012.082 (13)C330—H3300.9500
Zn42—N3062.125 (13)C302—H3020.9500
Zn42—N3072.061 (15)C302—C3011.360 (16)
N303—C3071.343 (12)C332—H3320.9500
N303—C3061.331 (12)C332—C3331.412 (18)
N305—C3111.318 (13)C333—H3330.9500
N305—C3121.319 (14)C305—H3050.9500
N304—C3071.330 (12)C301—H3010.9500
N304—C3081.356 (13)C320—H3200.9500
N308—C3261.340 (16)C320—C3191.36 (2)
N308—C3241.331 (14)C329—H3290.9500
N310—C3261.321 (15)C329—C3281.37 (2)
N310—C3251.336 (14)C329—Zn51iii2.44 (7)
N312—C3361.360 (14)C315—H3150.9500
N312—C3321.276 (18)C315—C3141.39 (2)
N312—Zn432.064 (13)C318—H3180.9500
N302—C3081.329 (14)C318—C3171.365 (19)
N302—C3061.369 (13)C313—H3130.9500
N309—C3251.349 (16)C313—C3121.366 (17)
N309—C3241.308 (15)C314—H3140.9500
N311—C3301.313 (17)C312—H3120.9500
N311—C3291.33 (2)C322—H3220.9500
N311—Zn31iii2.007 (18)C322—C3231.33 (2)
N311—Zn51iii1.91 (7)C317—H3170.9500
C327—C3251.452 (15)C328—H3280.9500
C327—C3311.390 (19)C323—H3230.9500
C327—C3281.390 (17)C319—H3190.9500
C334—C3261.498 (14)I302—Zn312.559 (10)
C334—C3351.375 (17)Zn31—I3012.531 (11)
C334—C3331.357 (17)I304—Zn322.502 (8)
C307—C3091.477 (13)Zn32—I3032.583 (9)
C336—H3360.9500I406—Zn432.554 (11)
C336—C3351.372 (15)Zn43—I4052.530 (12)
N306—C3181.29 (2)I504—Zn522.517 (17)
N306—C3141.28 (2)I503—Zn522.521 (17)
N306—Zn322.109 (11)I502—Zn512.41 (7)
N306—Zn522.38 (6)Zn51—I5012.65 (5)
C308—C3161.464 (14)C2—H2A0.9900
N301—C3051.320 (17)C2—H2B0.9900
N301—C3011.308 (16)C2—C31.534 (13)
N301—Zn312.096 (13)C2—C71.525 (13)
N301—Zn512.11 (7)C3—H3A0.9900
C335—H3350.9500C3—H3B0.9900
C311—H3110.9500C3—C41.541 (13)
C311—C3101.358 (15)C4—H4A0.9900
C303—C3061.445 (14)C4—H4B0.9900
C303—C3041.391 (15)C4—C51.534 (13)
C303—C3021.385 (16)C5—H5A0.9900
C309—C3101.400 (14)C5—H5B0.9900
C309—C3131.355 (15)C5—C61.528 (13)
C331—H3310.9500C6—H6A0.9900
C331—C3301.381 (18)C6—H6B0.9900
C324—C3211.462 (19)C6—C71.520 (13)
C321—C3201.40 (2)C7—H7A0.9900
C321—C3221.38 (2)C7—H7B0.9900
I306—Zn33—I305125.9 (2)N312—C332—H332118.4
N305i—Zn33—I306108.7 (3)N312—C332—C333123.2 (12)
N305i—Zn33—I305103.2 (3)C333—C332—H332118.4
N312—Zn33—I306108.0 (4)C334—C333—C332118.9 (14)
N312—Zn33—I305109.5 (4)C334—C333—H333120.6
N312—Zn33—N305i97.9 (4)C332—C333—H333120.6
I401—Zn41—I402129.0 (7)N301—C305—C304123.0 (11)
N311ii—Zn41—I402101.0 (7)N301—C305—H305118.5
N311ii—Zn41—I401112.5 (7)C304—C305—H305118.5
N301—Zn41—I402101.5 (5)N301—C301—C302124.4 (13)
N301—Zn41—I401110.6 (7)N301—C301—H301117.8
N301—Zn41—N311ii97.3 (7)C302—C301—H301117.8
I404—Zn42—I403120.6 (3)C321—C320—H320119.4
N306—Zn42—I403110.8 (6)C319—C320—C321121.1 (16)
N306—Zn42—I404108.8 (5)C319—C320—H320119.4
N307—Zn42—I403112.8 (6)N311—C329—H329118.1
N307—Zn42—I404101.7 (5)N311—C329—C328123.7 (14)
N307—Zn42—N306100.0 (6)N311—C329—Zn51iii50.9 (15)
C306—N303—C307116.3 (8)C328—C329—H329118.1
C311—N305—Zn33iv121.5 (7)C328—C329—Zn51iii173 (2)
C311—N305—C312117.1 (9)Zn51iii—C329—H32967.4
C312—N305—Zn33iv121.1 (7)C316—C315—H315120.2
C307—N304—C308116.3 (8)C316—C315—C314119.7 (15)
C324—N308—C326113.8 (10)C314—C315—H315120.2
C326—N310—C325114.7 (11)N306—C318—H318119.5
C336—N312—Zn33121.7 (9)N306—C318—C317121.0 (18)
C336—N312—Zn43123.0 (9)C317—C318—H318119.5
C332—N312—Zn33120.1 (8)C309—C313—H313120.9
C332—N312—C336117.6 (10)C309—C313—C312118.2 (11)
C332—N312—Zn43118.6 (9)C312—C313—H313120.9
C308—N302—C306114.9 (8)N306—C314—C315122.6 (15)
C324—N309—C325116.1 (10)N306—C314—H314118.7
C330—N311—Zn41iii116.9 (12)C315—C314—H314118.7
C330—N311—C329118.0 (12)N305—C312—C313123.9 (11)
C330—N311—Zn31iii127.7 (13)N305—C312—H312118.1
C330—N311—Zn51iii145.5 (19)C313—C312—H312118.1
C329—N311—Zn41iii124.4 (9)C321—C322—H322118.8
C329—N311—Zn31iii114.2 (10)C323—C322—C321122.3 (17)
C329—N311—Zn51iii96.5 (17)C323—C322—H322118.8
C331—C327—C325121.6 (10)C316—C317—C318122.3 (16)
C331—C327—C328115.7 (12)C316—C317—H317118.9
C328—C327—C325122.5 (13)C318—C317—H317118.9
C335—C334—C326121.8 (10)C327—C328—H328120.3
C333—C334—C326119.6 (12)C329—C328—C327119.5 (17)
C333—C334—C335118.7 (11)C329—C328—H328120.3
N303—C307—C309119.2 (8)N307—C323—H323119.2
N304—C307—N303123.8 (9)C322—C323—N307121.6 (17)
N304—C307—C309117.0 (9)C322—C323—H323119.2
N312—C336—H336118.5N307—C319—C320122.8 (16)
N312—C336—C335123.0 (12)N307—C319—H319118.6
C335—C336—H336118.5C320—C319—H319118.6
C318—N306—Zn42111.2 (12)N311ii—Zn31—N301101.7 (6)
C318—N306—Zn32127.4 (12)N311ii—Zn31—I302111.0 (7)
C318—N306—Zn52144.7 (15)N311ii—Zn31—I301103.1 (7)
C314—N306—Zn42129.7 (12)N301—Zn31—I302108.6 (6)
C314—N306—C318119.1 (13)N301—Zn31—I301104.1 (7)
C314—N306—Zn32113.5 (11)I301—Zn31—I302125.6 (6)
C314—N306—Zn5294.3 (13)N306—Zn32—I304115.7 (5)
N304—C308—C316115.7 (10)N306—Zn32—I30399.6 (5)
N302—C308—N304124.4 (9)N307—Zn32—N306100.5 (5)
N302—C308—C316119.6 (10)N307—Zn32—I304112.9 (6)
N308—C326—C334116.6 (10)N307—Zn32—I303101.0 (6)
N310—C326—N308126.3 (10)I304—Zn32—I303123.7 (3)
N310—C326—C334117.0 (12)N305i—Zn43—I406106.7 (6)
C305—N301—Zn41114.7 (9)N305i—Zn43—I405105.8 (6)
C305—N301—Zn31121.9 (8)N312—Zn43—N305i99.1 (5)
C305—N301—Zn51127 (2)N312—Zn43—I406103.8 (6)
C301—N301—Zn41127.3 (9)N312—Zn43—I405104.5 (7)
C301—N301—C305117.2 (10)I405—Zn43—I406132.3 (6)
C301—N301—Zn31121.0 (9)N306—Zn52—I504119 (2)
C301—N301—Zn51113 (2)N306—Zn52—I50387.9 (15)
C334—C335—H335120.8N307—Zn52—N30695.6 (17)
C336—C335—C334118.5 (11)N307—Zn52—I504135 (3)
C336—C335—H335120.8N307—Zn52—I50377.7 (13)
N305—C311—H311118.1I504—Zn52—I503127.7 (18)
N305—C311—C310123.9 (10)N311ii—Zn51—N301105 (3)
C310—C311—H311118.1N311ii—Zn51—C329ii32.6 (11)
N310—C325—N309123.5 (10)N311ii—Zn51—I502117 (3)
N310—C325—C327118.8 (12)N311ii—Zn51—I50190 (2)
N309—C325—C327117.6 (10)N301—Zn51—C329ii102 (3)
C304—C303—C306122.9 (10)N301—Zn51—I502125 (3)
C302—C303—C306121.1 (10)N301—Zn51—I50182.6 (19)
C302—C303—C304115.8 (10)C329ii—Zn51—I501122 (3)
N303—C306—N302124.3 (9)I502—Zn51—I501129 (3)
N303—C306—C303117.6 (9)H2A—C2—H2B107.9
N302—C306—C303118.0 (9)C3—C2—H2A109.2
C310—C309—C307121.0 (9)C3—C2—H2B109.2
C313—C309—C307120.0 (9)C7—C2—H2A109.2
C313—C309—C310118.9 (10)C7—C2—H2B109.2
C327—C331—H331119.5C7—C2—C3112 (2)
C330—C331—C327121.1 (12)C2—C3—H3A109.8
C330—C331—H331119.5C2—C3—H3B109.8
N308—C324—C321116.4 (11)C2—C3—C4109.2 (19)
N309—C324—N308125.4 (13)H3A—C3—H3B108.3
N309—C324—C321118.2 (10)C4—C3—H3A109.8
C320—C321—C324123.1 (13)C4—C3—H3B109.8
C322—C321—C324122.0 (13)C3—C4—H4A110.0
C322—C321—C320114.6 (15)C3—C4—H4B110.0
C323—N307—Zn42127.6 (12)H4A—C4—H4B108.4
C323—N307—Zn32114.4 (13)C5—C4—C3108.5 (19)
C323—N307—Zn5295 (2)C5—C4—H4A110.0
C319—N307—Zn42115.3 (13)C5—C4—H4B110.0
C319—N307—C323117.0 (14)C4—C5—H5A109.4
C319—N307—Zn32128.0 (12)C4—C5—H5B109.4
C319—N307—Zn52141 (2)H5A—C5—H5B108.0
C315—C316—C308122.9 (12)C6—C5—C4111.0 (18)
C317—C316—C308122.3 (12)C6—C5—H5A109.4
C317—C316—C315114.8 (12)C6—C5—H5B109.4
C311—C310—C309117.5 (10)C5—C6—H6A108.8
C311—C310—H310121.2C5—C6—H6B108.8
C309—C310—H310121.2H6A—C6—H6B107.7
C303—C304—H304120.0C7—C6—C5113.9 (18)
C305—C304—C303119.9 (11)C7—C6—H6A108.8
C305—C304—H304120.0C7—C6—H6B108.8
N311—C330—C331121.9 (15)C2—C7—H7A108.8
N311—C330—H330119.1C2—C7—H7B108.8
C331—C330—H330119.1C6—C7—C2113.9 (19)
C303—C302—H302120.2C6—C7—H7A108.8
C301—C302—C303119.6 (11)C6—C7—H7B108.8
C301—C302—H302120.2H7A—C7—H7B107.7
Zn33iv—N305—C311—C310169.3 (11)C309—C313—C312—N3053 (3)
Zn33iv—N305—C312—C313168.0 (15)C331—C327—C325—N31023.7 (15)
Zn33—N312—C336—C335167.7 (8)C331—C327—C325—N309159.9 (10)
Zn33—N312—C332—C333166.4 (13)C331—C327—C328—C3292 (2)
Zn41iii—N311—C330—C331174.4 (10)C324—N308—C326—N3102.0 (16)
Zn41iii—N311—C329—C328175.1 (16)C324—N308—C326—C334177.5 (9)
Zn41—N301—C305—C304168.5 (14)C324—N309—C325—N3101.3 (15)
Zn41—N301—C301—C302166.9 (15)C324—N309—C325—C327177.5 (9)
Zn42—N306—C318—C317175 (2)C324—C321—C320—C319177.4 (16)
Zn42—N306—C314—C315179.4 (15)C324—C321—C322—C323179.7 (17)
Zn42—N307—C323—C322171.5 (16)C321—C320—C319—N3073 (3)
Zn42—N307—C319—C320169.7 (17)C321—C322—C323—N3072 (3)
N303—C307—C309—C3102.1 (18)C316—C315—C314—N3060 (3)
N303—C307—C309—C313175.3 (14)C310—C309—C313—C3123 (2)
N305—C311—C310—C3090 (2)C304—C303—C306—N303178.6 (13)
N304—C307—C309—C310178.9 (12)C304—C303—C306—N3025.3 (19)
N304—C307—C309—C3133.7 (19)C304—C303—C302—C3012 (2)
N304—C308—C316—C315173.0 (16)C330—N311—C329—C3284 (3)
N304—C308—C316—C3173 (2)C330—N311—C329—Zn51iii179 (3)
N308—C324—C321—C320168.1 (13)C302—C303—C306—N3034.6 (19)
N308—C324—C321—C32218.9 (19)C302—C303—C306—N302179.3 (13)
N312—C336—C335—C3340.6 (16)C302—C303—C304—C3052 (2)
N312—C332—C333—C3342 (2)C332—N312—C336—C3353.3 (17)
N302—C308—C316—C3151 (2)C333—C334—C326—N3081.5 (16)
N302—C308—C316—C317177.4 (16)C333—C334—C326—N310178.9 (12)
N309—C324—C321—C32010.2 (18)C333—C334—C335—C3362.9 (16)
N309—C324—C321—C322162.8 (14)C305—N301—C301—C3022 (3)
N311—C329—C328—C3272 (3)C301—N301—C305—C3042 (3)
C327—C331—C330—N3110.7 (19)C320—C321—C322—C3236 (3)
C307—N303—C306—N3021.0 (18)C329—N311—C330—C3313 (2)
C307—N303—C306—C303174.8 (11)C315—C316—C317—C3187 (3)
C307—N304—C308—N3021.8 (19)C318—N306—C314—C3153 (3)
C307—N304—C308—C316172.1 (12)C313—C309—C310—C3114 (2)
C307—C309—C310—C311178.6 (12)C314—N306—C318—C3178 (3)
C307—C309—C313—C312179.8 (15)C312—N305—C311—C3105 (2)
C336—N312—C332—C3335 (2)C322—C321—C320—C3194 (3)
N306—C318—C317—C31610 (4)C317—C316—C315—C3142 (3)
C308—N304—C307—N3030.7 (18)C328—C327—C325—N310151.1 (13)
C308—N304—C307—C309178.3 (11)C328—C327—C325—N30925.3 (17)
C308—N302—C306—N3030.1 (18)C328—C327—C331—C3302.9 (19)
C308—N302—C306—C303175.7 (11)C323—N307—C319—C3207 (3)
C308—C316—C315—C314178.8 (17)C319—N307—C323—C3225 (3)
C308—C316—C317—C318176 (2)Zn31iii—N311—C330—C331179.9 (10)
C326—N308—C324—N3091.6 (16)Zn31iii—N311—C329—C328178.1 (17)
C326—N308—C324—C321179.8 (9)Zn31—N301—C305—C304179.9 (13)
C326—N310—C325—N3091.8 (15)Zn31—N301—C301—C302180.0 (16)
C326—N310—C325—C327174.4 (9)Zn32—N306—C318—C317175.0 (17)
C326—C334—C335—C336177.1 (9)Zn32—N306—C314—C315179.4 (17)
C326—C334—C333—C332178.4 (13)Zn32—N307—C323—C322176.6 (17)
C335—C334—C326—N308178.5 (10)Zn32—N307—C319—C320177.6 (15)
C335—C334—C326—N3101.1 (15)Zn43—N312—C336—C335166.4 (9)
C335—C334—C333—C3322 (2)Zn43—N312—C332—C333165.4 (13)
C311—N305—C312—C3137 (3)Zn52—N306—C318—C317167 (2)
C325—N310—C326—N3083.6 (16)Zn52—N306—C314—C315171 (2)
C325—N310—C326—C334175.9 (9)Zn52—N307—C323—C322161 (2)
C325—N309—C324—N3083.2 (16)Zn52—N307—C319—C320148 (2)
C325—N309—C324—C321178.7 (9)Zn51iii—N311—C330—C331175 (4)
C325—C327—C331—C330178.0 (11)Zn51iii—N311—C329—C328175 (3)
C325—C327—C328—C329176.7 (16)Zn51—N301—C305—C304160 (2)
C303—C304—C305—N3010 (3)Zn51—N301—C301—C302164 (2)
C303—C302—C301—N3010 (3)C2—C3—C4—C563 (4)
C306—N303—C307—N3040.6 (18)C3—C2—C7—C648 (5)
C306—N303—C307—C309179.6 (11)C3—C4—C5—C660 (4)
C306—N302—C308—N3041.3 (18)C4—C5—C6—C751 (5)
C306—N302—C308—C316172.3 (12)C5—C6—C7—C245 (5)
C306—C303—C304—C305176.1 (14)C7—C2—C3—C458 (5)
C306—C303—C302—C301176.2 (15)
Symmetry codes: (i) x, y+1, z1/2; (ii) x1/2, y1/2, 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 = 4994.73Dx = 1.380 Mg m3
Monoclinic, C2/cCu Kα radiation, λ = 1.54184 Å
a = 78.371 (2) ÅCell parameters from 9764 reflections
b = 14.9291 (4) Åθ = 2.6–68.2°
c = 41.6991 (13) ŵ = 19.43 mm1
β = 99.869 (3)°T = 100 K
V = 48066 (3) Å3Block, light yellow
Z = 80.3 × 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 HF28281 reflections with I > 2σ(I)
Arc)Sec VHF Varimax focusing mirrors monochromatorRint = 0.087
Detector resolution: 10 pixels mm-1θmax = 68.3°, θmin = 2.2°
profile data from ω–scansh = 9469
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 = 1717
Tmin = 0.017, Tmax = 0.371l = 5048
150110 measured reflections
Refinement top
Refinement on F2Primary atom site location: dual
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.132H-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 reflectionsΔρmax = 1.65 e Å3
2252 parametersΔρmin = 2.61 e Å3
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
xyzUiso*/UeqOcc. (<1)
I3060.77043 (10)0.9866 (5)0.7430 (3)0.110 (2)0.53 (2)
I3100.75249 (15)0.0189 (5)0.59973 (18)0.079 (2)0.5235
I3150.63448 (11)0.3434 (6)0.25642 (17)0.068 (2)0.47 (3)
I3160.58597 (7)0.4979 (4)0.2597 (2)0.062 (2)0.47 (3)
I3050.77136 (9)0.9259 (6)0.8472 (3)0.107 (2)0.53 (2)
I3010.95065 (8)0.6102 (4)1.28047 (16)0.096 (2)0.5896
I3090.80192 (9)0.1645 (7)0.59371 (13)0.100 (3)0.5235
I3020.89711 (6)0.5262 (3)1.23510 (11)0.0808 (10)0.5896
I3130.62020 (5)0.4004 (2)0.60107 (8)0.0781 (8)0.6731
I3140.56547 (6)0.5000 (2)0.56753 (9)0.0827 (9)0.6731
I3040.91544 (12)0.5186 (4)0.9402 (2)0.115 (3)0.4522
I3030.96545 (13)0.6538 (9)0.9298 (3)0.145 (5)0.4522
I3070.78279 (4)0.1081 (2)0.94066 (7)0.0846 (10)0.6302
I3080.72778 (6)0.0166 (2)0.90075 (8)0.0988 (13)0.6302
I3180.44089 (3)0.03321 (13)0.05421 (6)0.0811 (9)0.599 (3)
Zn350.77115 (12)0.1603 (7)0.6039 (2)0.0591 (8)0.5235
Zn380.60276 (14)0.3523 (6)0.26366 (15)0.050 (3)0.47 (3)
Zn330.78221 (9)0.8986 (5)0.7942 (3)0.081 (4)0.53 (2)
Zn310.92015 (13)0.6428 (8)1.2518 (2)0.0667 (18)0.5896
Zn320.93540 (16)0.6531 (7)0.9421 (3)0.073 (5)0.4522
Zn370.58860 (11)0.3807 (6)0.57659 (18)0.0640 (17)0.6731
Zn340.75180 (7)0.1310 (5)0.91261 (15)0.0650 (15)0.6302
Zn390.45251 (5)0.0953 (2)0.10985 (11)0.0540 (9)0.599 (3)
N3160.76688 (18)0.3058 (7)0.7620 (3)0.048 (3)
N3040.9435 (2)0.9408 (7)1.0773 (3)0.055 (3)
N3180.7706 (2)0.2233 (9)0.6465 (3)0.059 (3)
N3100.86962 (19)1.0278 (8)0.8067 (3)0.056 (3)
N3300.6017 (2)0.2858 (8)0.3061 (3)0.063 (4)
N3020.9354 (2)0.8070 (8)1.1008 (3)0.063 (4)
N3280.5981 (2)0.2066 (9)0.4219 (3)0.064 (4)
N3130.7796 (2)0.7583 (9)0.7865 (3)0.062 (4)
N3120.8085 (2)0.9134 (9)0.8028 (4)0.063 (4)
N3340.5390 (3)0.0340 (9)0.1299 (4)0.068 (4)
N3150.7722 (2)0.4324 (8)0.7963 (3)0.058 (4)
N3200.7064 (2)0.3903 (10)0.5010 (3)0.068 (4)
N3080.8729 (2)0.8978 (11)0.8396 (4)0.069 (4)
N3260.6051 (2)0.0700 (8)0.3992 (4)0.070 (4)
N3170.7529 (2)0.1987 (9)0.8693 (3)0.071 (5)
N3330.5671 (2)0.0178 (9)0.1544 (3)0.067 (4)
N3110.9097 (2)1.2583 (10)0.7749 (4)0.066 (4)
N3060.9364 (2)0.7177 (8)0.9845 (3)0.067 (4)
N3220.7017 (2)0.5209 (9)0.4670 (3)0.060 (4)
C3430.7676 (2)0.3441 (8)0.7907 (3)0.049 (4)
N3030.9418 (2)0.9392 (8)1.1330 (3)0.061 (4)
N3090.8980 (2)0.9780 (9)0.8313 (3)0.061 (4)
N3050.9487 (3)1.2612 (10)1.1123 (5)0.097 (7)
N3140.7754 (2)0.4426 (8)0.7410 (4)0.063 (4)
N3070.9222 (3)0.7373 (9)0.9087 (3)0.070 (4)
N3210.7306 (2)0.4747 (10)0.4909 (3)0.071 (4)
N3250.6122 (2)0.2447 (9)0.4475 (4)0.070 (4)
N3290.5886 (3)0.3120 (9)0.5335 (3)0.075 (5)
N3320.5420 (2)0.0986 (10)0.1613 (4)0.070 (4)
C3070.9438 (2)0.9804 (9)1.1057 (3)0.054 (4)
C3250.8863 (2)1.0370 (10)0.8137 (4)0.054 (4)
N3190.7566 (2)0.2462 (9)0.5714 (3)0.060 (4)
N3270.6043 (3)0.0792 (9)0.4566 (4)0.077 (5)
C3600.7230 (2)0.4094 (12)0.5053 (4)0.059 (4)
C3240.8897 (2)0.9120 (10)0.8437 (4)0.054 (4)
C3420.7748 (2)0.4785 (10)0.7700 (4)0.055 (4)
N3010.9243 (3)0.7086 (11)1.2100 (4)0.100 (7)
N3350.5781 (3)0.2738 (11)0.1004 (4)0.077 (5)
C3060.9370 (2)0.8485 (9)1.1290 (4)0.057 (4)
C3210.9013 (2)0.8496 (11)0.8664 (4)0.059 (4)
C3520.7716 (2)0.3113 (10)0.7064 (4)0.056 (4)
N3310.5899 (2)0.2654 (11)0.2302 (4)0.081 (5)
C3340.8446 (3)0.9421 (10)0.8145 (4)0.059 (4)
N3230.6418 (2)0.3993 (11)0.4648 (4)0.078 (5)
C3900.5972 (3)0.3282 (13)0.3323 (4)0.071 (5)
H3900.5942430.3897670.3297560.085*
C3270.8943 (2)1.1157 (9)0.8010 (4)0.056 (4)
C3160.9387 (2)0.8065 (10)1.0440 (4)0.057 (4)
C3490.7585 (3)0.2023 (10)0.8148 (4)0.061 (5)
H3490.7586940.1703910.7952000.074*
C3930.5702 (3)0.1480 (11)0.1885 (5)0.064 (4)
C3850.5930 (3)0.3108 (10)0.4785 (4)0.070 (5)
H3850.5928170.3436690.4589070.084*
C3140.9313 (3)0.6833 (11)1.0099 (4)0.069 (5)
H3140.9263860.6250281.0074460.083*
C3450.7627 (2)0.2939 (9)0.8172 (3)0.050 (4)
C3960.5590 (3)0.0859 (11)0.1667 (4)0.067 (5)
C3540.7662 (3)0.1832 (11)0.6721 (3)0.063 (5)
H3540.7625740.1225130.6696750.076*
C3260.8630 (3)0.9573 (10)0.8210 (3)0.061 (5)
C3630.7253 (3)0.6121 (11)0.4595 (4)0.062 (5)
C3810.5961 (3)0.2180 (10)0.4793 (4)0.061 (4)
N3240.7399 (3)0.7607 (11)0.4349 (4)0.083 (5)
C3390.7774 (2)0.5761 (9)0.7748 (4)0.056 (4)
C3840.5904 (3)0.3515 (10)0.5054 (4)0.065 (5)
H3840.5896980.4150410.5047420.078*
C3610.7181 (3)0.5314 (11)0.4729 (4)0.061 (5)
C3570.7353 (3)0.3531 (11)0.5279 (4)0.059 (4)
C3790.5997 (3)0.1683 (11)0.4513 (5)0.065 (5)
C3780.6060 (3)0.0353 (11)0.4299 (4)0.063 (5)
C3440.7717 (2)0.3551 (11)0.7375 (4)0.055 (4)
C3530.7665 (3)0.2221 (11)0.7022 (4)0.073 (6)
H3530.7632320.1888660.7196140.087*
C3750.6082 (3)0.0623 (11)0.4344 (4)0.066 (5)
C3700.6775 (3)0.4304 (12)0.4758 (5)0.070 (5)
C3970.5550 (3)0.0424 (14)0.1376 (4)0.075 (6)
C3090.9465 (3)1.0796 (10)1.1080 (4)0.061 (5)
C3990.5629 (3)0.1225 (11)0.1257 (4)0.067 (5)
C3620.6961 (3)0.4491 (12)0.4826 (4)0.069 (5)
C3130.9457 (3)1.1305 (11)1.0805 (4)0.067 (5)
H3130.9448731.1031621.0597250.081*
C3480.7541 (3)0.1607 (11)0.8407 (4)0.065 (5)
H3480.7517430.0984270.8386480.078*
C3280.9119 (3)1.1377 (11)0.8127 (5)0.067 (5)
H3280.9185671.1027960.8293380.081*
C3150.9324 (3)0.7228 (11)1.0395 (4)0.072 (5)
H3150.9286420.6915471.0569490.086*
C3080.9395 (2)0.8554 (10)1.0751 (4)0.054 (4)
C3730.6137 (4)0.1868 (13)0.4719 (6)0.094 (7)
H3730.6163930.2082280.4936660.113*
C3880.6014 (3)0.2005 (11)0.3655 (4)0.068 (5)
C3800.6019 (3)0.1566 (9)0.3974 (4)0.062 (5)
C3910.5970 (3)0.2013 (12)0.2146 (4)0.067 (5)
H3910.6092290.1953060.2184260.081*
C3920.5872 (3)0.1434 (14)0.1929 (4)0.072 (5)
H3920.5927780.1005650.1813140.086*
C3640.7429 (3)0.6387 (12)0.4711 (4)0.079 (7)
H3640.7500620.6046960.4873790.094*
C3310.8846 (3)1.1676 (14)0.7783 (5)0.074 (5)
H3310.8726331.1558020.7710660.089*
C3200.9179 (3)0.8383 (11)0.8638 (4)0.070 (5)
H3200.9226240.8671440.8470260.084*
C3550.7628 (3)0.2956 (13)0.5495 (5)0.079 (6)
H3550.7749150.2942410.5492450.094*
C3190.9282 (3)0.7825 (13)0.8865 (5)0.077 (5)
H3190.9401730.7776650.8855290.093*
C3120.9463 (3)1.2244 (13)1.0838 (5)0.078 (6)
H3120.9448471.2609941.0649330.093*
C3050.9235 (3)0.6691 (13)1.1803 (5)0.076 (5)
H3050.9198080.6085301.1780100.091*
C3400.7790 (3)0.6346 (12)0.7503 (5)0.077 (6)
H3400.7800310.6133180.7292160.093*
C3170.9438 (3)0.8527 (12)1.0178 (4)0.074 (6)
H3170.9484240.9116731.0197900.089*
C3100.9498 (3)1.1229 (11)1.1387 (4)0.074 (6)
H3100.9508861.0907451.1586560.089*
C4060.5142 (3)0.0507 (13)0.1358 (7)0.096 (8)
C3410.7791 (3)0.7270 (11)0.7569 (5)0.066 (5)
H3410.7788760.7680550.7394280.080*
C3510.7759 (3)0.3589 (12)0.6807 (4)0.072 (5)
H3510.7794840.4197460.6827710.086*
C3380.7786 (3)0.6146 (11)0.8067 (4)0.079 (6)
H3380.7784090.5760260.8247200.095*
C3890.5966 (3)0.2920 (12)0.3609 (5)0.083 (6)
H3890.5931360.3259980.3778630.099*
C3320.8184 (3)0.8741 (19)0.8254 (7)0.115 (11)
H3320.8130760.8327510.8379770.138*
C3010.9307 (4)0.7944 (14)1.2125 (5)0.104 (9)
H3010.9333550.8204741.2335110.124*
C4010.5868 (4)0.2197 (13)0.1213 (5)0.091 (7)
H4010.5985070.2362370.1292690.109*
C3300.8933 (3)1.2425 (14)0.7655 (5)0.077 (6)
H3300.8867601.2808900.7498080.093*
C3020.9334 (4)0.8420 (13)1.1877 (4)0.112 (11)
H3020.9357580.9042821.1902010.135*
C3470.7581 (5)0.2869 (13)0.8726 (5)0.124 (12)
H3470.7593810.3134260.8935730.149*
C4000.5812 (3)0.1410 (13)0.1333 (5)0.081 (6)
H4000.5890430.1009250.1460260.097*
C3460.7615 (3)0.3377 (11)0.8475 (4)0.084 (7)
H3460.7629810.4006330.8498430.101*
C3870.6050 (3)0.1511 (12)0.3388 (5)0.089 (8)
H3870.6078130.0891420.3402420.107*
C3370.7798 (3)0.7046 (14)0.8118 (5)0.092 (7)
H3370.7809230.7284170.8332160.110*
C3350.8341 (3)0.9852 (14)0.7892 (6)0.091 (7)
H3350.8390061.0238660.7751800.109*
C3500.7746 (4)0.3118 (12)0.6511 (4)0.090 (8)
H3500.7767270.3446470.6326500.108*
C3330.8359 (3)0.8845 (19)0.8337 (7)0.116 (11)
H3330.8421830.8539910.8520370.139*
C3110.9512 (3)1.2124 (16)1.1377 (6)0.104 (9)
H3110.9543561.2423331.1579820.125*
C3290.9193 (3)1.2120 (13)0.7994 (5)0.073 (5)
H3290.9309291.2292950.8075720.087*
C3030.9327 (3)0.7994 (13)1.1562 (4)0.078 (6)
O3A0.5415 (3)0.4299 (13)0.6926 (5)0.061 (5)0.5208
C3560.7523 (3)0.3492 (13)0.5268 (4)0.072 (5)
H3560.7571230.3823260.5110570.087*
C3360.8165 (3)0.9722 (18)0.7842 (7)0.108 (9)
H3360.8094281.0049100.7673540.129*
C3830.5917 (5)0.2237 (13)0.5339 (5)0.122 (12)
H3830.5922020.1941460.5541970.147*
C3740.6114 (3)0.0974 (13)0.4666 (5)0.082 (6)
H3740.6119390.0578720.4845980.099*
C3860.6042 (3)0.1991 (12)0.3100 (5)0.087 (7)
H3860.6056750.1659110.2912580.105*
C3980.5327 (3)0.0354 (16)0.1423 (6)0.090 (7)
C3040.9277 (3)0.7107 (14)1.1543 (5)0.090 (7)
H3040.9272660.6789321.1343870.109*
C3820.5943 (4)0.1735 (13)0.5091 (5)0.098 (8)
H3820.5948590.1100740.5108470.118*
C4020.5618 (4)0.2605 (17)0.0951 (5)0.099 (8)
H4020.5547810.3044800.0827030.119*
C3710.6666 (3)0.4741 (16)0.4512 (6)0.095 (8)
H3710.6712210.5174410.4383270.114*
C4030.5527 (3)0.1838 (16)0.1064 (6)0.093 (7)
H4030.5405050.1767060.1008410.112*
C3650.7494 (4)0.7166 (13)0.4579 (5)0.090 (7)
H3650.7608580.7364330.4659970.108*
C4050.5057 (4)0.103 (2)0.1539 (10)0.149 (15)
H4050.5121840.1322440.1723290.179*
C3180.9414 (4)0.8032 (11)0.9880 (4)0.101 (9)
H3180.9436100.8336620.9691120.122*
C3760.6091 (4)0.1224 (12)0.4097 (6)0.101 (9)
H3760.6090210.1022410.3880420.121*
O2A0.5229 (3)0.4704 (15)0.7924 (5)0.077 (7)0.5208
C3720.6493 (3)0.455 (2)0.4453 (7)0.120 (11)
H3720.6422450.4821880.4270010.144*
C3580.7292 (3)0.3057 (19)0.5511 (6)0.115 (11)
H3580.7173760.3108540.5536850.138*
C3230.9059 (4)0.749 (2)0.9108 (9)0.131 (12)
H3230.9011520.7167760.9268260.157*
C3220.8956 (4)0.8065 (19)0.8907 (6)0.107 (9)
H3220.8840850.8162950.8940500.128*
C3690.6689 (3)0.370 (2)0.4945 (8)0.136 (14)
H3690.6753790.3391470.5125420.163*
C3A0.5482 (4)0.3292 (15)0.7723 (6)0.055 (7)0.5208
H3A0.5555600.3734260.7838990.066*0.5208
C3670.7147 (4)0.6604 (16)0.4363 (6)0.102 (8)
H3670.7029680.6453930.4285130.123*
C3770.6102 (3)0.2147 (14)0.4173 (6)0.086 (6)
H3770.6094150.2567340.4000370.103*
C3660.7235 (4)0.7383 (18)0.4248 (6)0.107 (9)
H3660.7168310.7754130.4088170.129*
C3590.7403 (3)0.250 (2)0.5711 (6)0.128 (13)
H3590.7356050.2111440.5855190.154*
O1A0.4953 (3)0.2529 (15)0.7002 (5)0.065 (6)0.5208
H1A0.5004270.2036470.6999440.097*0.5208
C7A0.5321 (4)0.4537 (15)0.7423 (6)0.054 (6)0.5208
C3680.6519 (3)0.357 (2)0.4868 (8)0.122 (11)
H3680.6469220.3133290.4987300.147*
C3940.5631 (3)0.2286 (15)0.1958 (7)0.067 (5)0.69 (2)
H3940.5516930.2455820.1858510.081*0.69 (2)
C4A0.5344 (3)0.3557 (16)0.7492 (7)0.054 (6)0.5208
C4040.4870 (4)0.1184 (19)0.1469 (8)0.112 (9)
H4040.4816350.1564310.1604930.134*
C4080.4862 (4)0.028 (2)0.1026 (10)0.141 (14)
H4080.4795430.0019920.0836560.169*
C2A0.5517 (4)0.2392 (13)0.7791 (6)0.055 (7)0.5208
H2A0.5613770.2213360.7946880.066*0.5208
C4070.5038 (4)0.0119 (18)0.1092 (8)0.125 (11)
H4070.5088810.0264340.0952340.150*
C5A0.5234 (3)0.2919 (15)0.7321 (8)0.069 (8)0.5208
C3950.5733 (3)0.2840 (16)0.2184 (7)0.067 (5)0.69 (2)
H3950.5682520.3365700.2256840.081*0.69 (2)
C8A0.5261 (4)0.5103 (15)0.7643 (6)0.067 (8)0.5208
C12A0.5358 (4)0.4903 (16)0.7136 (7)0.070 (8)0.5208
C1A0.5404 (4)0.1754 (18)0.7622 (7)0.070 (8)0.5208
H1AA0.5423120.1135910.7668350.084*0.5208
C11A0.5342 (5)0.5816 (18)0.7073 (7)0.084 (10)0.5208
H11A0.5371180.6052720.6877200.100*0.5208
C6A0.5263 (4)0.2010 (16)0.7386 (7)0.070 (8)0.5208
H6A0.5188860.1571380.7271690.083*0.5208
C15A0.5463 (6)0.465 (3)0.6637 (10)0.106 (15)0.5208
H15A0.5400680.4333240.6447070.159*0.5208
H15B0.5588270.4577350.6645320.159*0.5208
H15C0.5434170.5291380.6618390.159*0.5208
I3170.44088 (3)0.03848 (13)0.15891 (6)0.0755 (7)0.599 (3)
C13A0.5077 (4)0.3229 (19)0.7087 (9)0.081 (10)0.5208
H13A0.5022080.3729000.7187180.097*0.5208
H13B0.5114020.3457450.6886920.097*0.5208
C14A0.5146 (5)0.525 (3)0.8135 (9)0.095 (14)0.5208
H14A0.5021970.5296350.8048140.143*0.5208
H14B0.5197270.5855110.8148250.143*0.5208
H14C0.5162490.4987220.8352900.143*0.5208
C9A0.5243 (5)0.6010 (16)0.7578 (7)0.085 (10)0.5208
H9A0.5199990.6389130.7729380.103*0.5208
I4180.43705 (6)0.0116 (2)0.08354 (10)0.0932 (14)0.401 (3)
Zn490.44952 (10)0.1068 (4)0.13126 (19)0.076 (2)0.401 (3)
I4170.43977 (6)0.0871 (2)0.18594 (11)0.1022 (16)0.401 (3)
N3360.4779 (3)0.0792 (12)0.1219 (7)0.117 (10)
I4100.7551 (2)0.0211 (7)0.6080 (2)0.082 (2)0.4176
Zn450.77200 (15)0.1646 (8)0.6038 (3)0.0591 (8)0.4176
I4090.80259 (10)0.1763 (9)0.5941 (2)0.098 (3)0.4176
I4080.7213 (2)0.0315 (10)0.8885 (4)0.0988 (13)0.1972
Zn440.7462 (3)0.1343 (18)0.9099 (5)0.0650 (15)0.1972
I4070.77555 (17)0.0882 (10)0.9402 (3)0.0846 (10)0.1972
I4040.92175 (11)0.5072 (3)0.94337 (11)0.0788 (16)0.4928
Zn420.93808 (14)0.6560 (6)0.94128 (18)0.069 (4)0.4928
I4030.96896 (11)0.6650 (7)0.93247 (15)0.0872 (16)0.4928
I4140.55838 (17)0.4789 (6)0.5627 (4)0.157 (6)0.3269
Zn470.5835 (2)0.3712 (14)0.5755 (4)0.114 (10)0.3269
I4130.61427 (15)0.3984 (8)0.6053 (2)0.143 (5)0.3269
I4020.8986 (2)0.5220 (6)1.2308 (3)0.214 (9)0.3341
Zn410.9222 (2)0.6333 (17)1.2510 (5)0.0667 (18)0.3341
I4010.95210 (17)0.6055 (8)1.2829 (3)0.112 (5)0.3341
I4160.58776 (15)0.4861 (6)0.2658 (3)0.131 (4)0.53 (3)
Zn480.60567 (18)0.3441 (7)0.2639 (2)0.087 (4)0.53 (3)
I4150.63693 (16)0.3336 (9)0.2580 (2)0.118 (4)0.53 (3)
I4060.77002 (11)0.9921 (5)0.75056 (14)0.0635 (16)0.47 (2)
Zn430.78232 (12)0.8944 (5)0.79876 (18)0.062 (4)0.47 (2)
I4050.77284 (10)0.9107 (4)0.85383 (13)0.083 (2)0.47 (2)
I3120.60315 (13)0.4865 (6)0.4141 (2)0.083 (3)0.5
Zn360.61535 (4)0.38147 (16)0.45877 (8)0.0794 (8)
I3110.60776 (13)0.4120 (5)0.5140 (2)0.120 (3)0.5
I5080.71116 (19)0.0559 (8)0.8675 (5)0.146 (6)0.1726
I5070.7627 (3)0.0537 (10)0.9341 (3)0.177 (9)0.1726
Zn540.7381 (3)0.1299 (9)0.8973 (4)0.077 (6)0.1726
I5020.8888 (3)0.5116 (18)1.2326 (7)0.080*0.0763
I5010.9389 (3)0.5839 (14)1.2701 (5)0.080*0.0763
Zn510.9092 (6)0.627 (3)1.2380 (10)0.080*0.0763
C10A0.5285 (5)0.6380 (18)0.7296 (7)0.087 (11)0.5208
H10A0.5274570.7005980.7256550.105*0.5208
I5030.9771 (4)0.700 (2)0.9315 (8)0.080*0.0551
I5040.9335 (4)0.508 (2)0.9444 (7)0.080*0.0551
Zn520.9467 (4)0.663 (3)0.9383 (6)0.080*0.0551
I5090.8105 (5)0.200 (2)0.5954 (8)0.080*0.059
Zn550.7794 (7)0.178 (4)0.6011 (6)0.080*0.059
I5100.7668 (4)0.017 (2)0.6070 (7)0.080*0.059
I4120.60197 (11)0.4710 (6)0.4076 (2)0.071 (2)0.5
I4110.60489 (9)0.3918 (4)0.51410 (10)0.0685 (10)0.5
C4940.5641 (5)0.181 (3)0.2162 (10)0.067 (5)0.31 (2)
H4940.5525690.1706370.2191820.081*0.31 (2)
C4950.5755 (5)0.231 (3)0.2392 (10)0.067 (5)0.31 (2)
H4950.5731870.2396460.2605780.081*0.31 (2)
C1B0.6639 (9)0.446 (3)0.5752 (15)0.085 (15)0.1984
H1B0.6596290.5049030.5704030.102*0.1984
C6B0.6524 (7)0.375 (4)0.5737 (15)0.089 (14)0.1984
H6B0.6403040.3850600.5680820.107*0.1984
C3B0.6878 (6)0.346 (4)0.5904 (16)0.089 (14)0.1984
H3B0.6999470.3357630.5959140.106*0.1984
C5B0.6588 (5)0.289 (3)0.5804 (15)0.086 (13)0.1984
C4B0.6764 (6)0.275 (3)0.5891 (13)0.089 (12)0.1984
C2B0.6816 (8)0.432 (3)0.5836 (17)0.094 (15)0.1984
H2B0.6894190.4810550.5847670.113*0.1984
C7B0.6833 (6)0.181 (3)0.5970 (11)0.096 (12)0.1984
C12B0.6807 (6)0.138 (3)0.6251 (11)0.094 (13)0.1984
C10B0.6978 (9)0.014 (4)0.6126 (17)0.101 (15)0.1984
H10B0.7028530.0436220.6178550.121*0.1984
C13B0.6466 (9)0.213 (5)0.5830 (17)0.103 (17)0.1984
H13C0.6533150.1573590.5887250.124*0.1984
H13D0.6398430.2255820.6004640.124*0.1984
O3B0.6712 (8)0.179 (4)0.6454 (13)0.090 (14)0.1984
C9B0.7005 (8)0.057 (4)0.5845 (16)0.099 (15)0.1984
H9B0.7074060.0296940.5706600.119*0.1984
O1B0.6351 (10)0.200 (7)0.5530 (17)0.13 (3)0.1984
H1BA0.6330850.1454220.5499460.200*0.1984
C11B0.6879 (9)0.054 (3)0.6329 (14)0.099 (15)0.1984
H11B0.6859360.0241640.6521390.119*0.1984
C8020.8623 (7)0.238 (3)0.6426 (13)0.114 (15)0.3409
H80A0.8528340.2584390.6538800.137*0.3409
H80B0.8656310.2891010.6297900.137*0.3409
C8030.8779 (6)0.208 (4)0.6678 (13)0.117 (15)0.3409
H80C0.8876560.1923310.6565430.141*0.3409
H80D0.8817530.2584140.6828720.141*0.3409
C8040.8733 (7)0.127 (4)0.6874 (9)0.116 (15)0.3409
H80E0.8837570.1074250.7027620.139*0.3409
H80F0.8643850.1444220.7003310.139*0.3409
C8050.8666 (7)0.049 (3)0.6647 (13)0.117 (15)0.3409
H80G0.8760740.0263640.6539250.141*0.3409
H80H0.8628820.0006950.6776800.141*0.3409
C8060.8513 (5)0.078 (3)0.6386 (12)0.102 (14)0.3409
H80I0.8412070.0919060.6491430.122*0.3409
H80J0.8479670.0275390.6232710.122*0.3409
C8010.8558 (7)0.160 (4)0.6195 (9)0.111 (15)0.3409
H80K0.8453530.1794870.6041140.134*0.3409
H80L0.8648220.1438930.6066580.134*0.3409
C15B0.6728 (14)0.146 (7)0.6780 (15)0.09 (2)0.1984
H15D0.6740570.0807140.6780450.135*0.1984
H15E0.6623700.1619220.6869020.135*0.1984
H15F0.6829590.1728830.6915090.135*0.1984
C8B0.6931 (7)0.140 (4)0.5765 (12)0.106 (14)0.1984
O2B0.6944 (10)0.190 (4)0.5493 (15)0.119 (17)0.1984
C14B0.702 (2)0.149 (10)0.524 (3)0.13 (3)0.1984
H14D0.6927290.1417490.5044170.199*0.1984
H14E0.7065790.0906690.5308050.199*0.1984
H14F0.7109580.1878010.5181500.199*0.1984
C8100.6880 (6)0.357 (4)0.7818 (8)0.110 (16)0.3307
H81A0.6966850.3720440.7680590.132*0.3307
H81B0.6774030.3356600.7672340.132*0.3307
C8110.6951 (7)0.281 (3)0.8051 (11)0.118 (16)0.3307
H81C0.6858470.2594320.8168370.141*0.3307
H81D0.6985500.2296190.7924790.141*0.3307
C8120.7107 (5)0.312 (4)0.8298 (10)0.117 (16)0.3307
H81E0.7145750.2633170.8453520.140*0.3307
H81F0.7203570.3270450.8182380.140*0.3307
C8070.7063 (7)0.395 (4)0.8487 (9)0.128 (17)0.3307
H80M0.6978670.3777400.8627770.153*0.3307
H80N0.7169160.4164960.8628900.153*0.3307
C8080.6986 (7)0.471 (3)0.8261 (12)0.124 (17)0.3307
H80O0.6944700.5189350.8393030.149*0.3307
H80P0.7078660.4969000.8154330.149*0.3307
C8090.6836 (6)0.441 (4)0.7999 (11)0.115 (16)0.3307
H80Q0.6805550.4896730.7840670.138*0.3307
H80R0.6734220.4280790.8102480.138*0.3307
C8140.6956 (9)0.702 (5)0.6777 (15)0.080*0.1901
H81G0.6896080.6650240.6921070.096*0.1901
H81H0.7079830.7054200.6876270.096*0.1901
C8130.6938 (8)0.657 (5)0.6441 (17)0.080*0.1901
H81I0.6982940.5946930.6467660.096*0.1901
H81J0.7008840.6898430.6304600.096*0.1901
C8180.6748 (9)0.655 (4)0.6271 (17)0.080*0.1901
H81K0.6739910.6290370.6051350.096*0.1901
H81L0.6679550.6173980.6397170.096*0.1901
C8170.6671 (9)0.751 (5)0.6242 (14)0.080*0.1901
H81M0.6732760.7870960.6099510.096*0.1901
H81N0.6547620.7477070.6140830.096*0.1901
C8160.6688 (8)0.796 (5)0.6578 (17)0.080*0.1901
H81O0.6616540.7627790.6712760.096*0.1901
H81P0.6644120.8578410.6550740.096*0.1901
C8150.6878 (9)0.797 (4)0.6751 (17)0.080*0.1901
H81Q0.6946610.8356580.6629640.096*0.1901
H81R0.6884090.8220570.6972520.096*0.1901
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
I3060.085 (4)0.045 (3)0.183 (6)0.009 (2)0.020 (4)0.039 (3)
I3100.164 (6)0.0411 (16)0.038 (3)0.001 (2)0.035 (3)0.0191 (18)
I3150.078 (3)0.080 (3)0.050 (3)0.001 (3)0.0232 (18)0.021 (2)
I3160.090 (5)0.0284 (17)0.065 (2)0.0007 (15)0.0089 (18)0.0099 (15)
I3050.098 (3)0.040 (2)0.185 (6)0.0029 (17)0.027 (3)0.017 (3)
I3010.097 (3)0.061 (3)0.149 (5)0.038 (2)0.071 (3)0.032 (3)
I3090.129 (6)0.130 (5)0.052 (2)0.029 (4)0.045 (3)0.014 (2)
I3020.125 (2)0.055 (2)0.0702 (18)0.0074 (17)0.0401 (19)0.0277 (14)
I3130.1137 (18)0.0603 (13)0.066 (2)0.0220 (13)0.0312 (15)0.0181 (13)
I3140.145 (3)0.0263 (14)0.0804 (13)0.0082 (13)0.0312 (15)0.0049 (10)
I3040.170 (7)0.028 (2)0.135 (5)0.010 (3)0.007 (4)0.016 (2)
I3030.097 (5)0.183 (9)0.140 (6)0.064 (5)0.024 (3)0.078 (5)
I3070.129 (3)0.0789 (19)0.0593 (10)0.0277 (17)0.0539 (17)0.0270 (11)
I3080.166 (4)0.0453 (15)0.101 (3)0.0225 (18)0.070 (2)0.0201 (15)
I3180.0909 (15)0.0442 (10)0.0952 (17)0.0098 (10)0.0204 (12)0.0361 (11)
Zn350.101 (2)0.0473 (15)0.0352 (10)0.0152 (14)0.0292 (11)0.0021 (9)
Zn380.082 (5)0.038 (4)0.030 (4)0.002 (3)0.013 (3)0.001 (3)
Zn330.058 (5)0.029 (4)0.151 (9)0.009 (3)0.005 (4)0.011 (4)
Zn310.120 (3)0.039 (3)0.0562 (14)0.028 (3)0.0582 (19)0.0150 (16)
Zn320.107 (8)0.030 (6)0.074 (9)0.014 (5)0.006 (5)0.009 (5)
Zn370.121 (3)0.023 (2)0.049 (3)0.004 (3)0.019 (2)0.004 (2)
Zn340.119 (4)0.0377 (17)0.052 (2)0.010 (3)0.052 (3)0.0050 (15)
Zn390.073 (2)0.0234 (16)0.061 (2)0.0004 (15)0.0004 (19)0.0046 (15)
N3160.082 (9)0.025 (6)0.040 (6)0.009 (6)0.017 (6)0.000 (5)
N3040.100 (10)0.017 (5)0.055 (7)0.006 (6)0.031 (7)0.007 (5)
N3180.096 (10)0.039 (7)0.044 (7)0.012 (7)0.021 (7)0.002 (5)
N3100.073 (9)0.031 (6)0.062 (8)0.003 (6)0.012 (7)0.007 (6)
N3300.114 (12)0.021 (6)0.060 (8)0.009 (7)0.031 (8)0.006 (5)
N3020.110 (12)0.025 (6)0.060 (8)0.016 (7)0.034 (8)0.008 (6)
N3280.106 (11)0.035 (7)0.058 (8)0.026 (7)0.033 (8)0.019 (6)
N3130.092 (10)0.042 (7)0.054 (8)0.011 (7)0.022 (7)0.008 (6)
N3120.076 (9)0.031 (7)0.083 (10)0.008 (6)0.013 (8)0.000 (7)
N3340.111 (13)0.026 (7)0.065 (9)0.007 (8)0.008 (9)0.005 (6)
N3150.114 (11)0.023 (6)0.044 (7)0.004 (6)0.032 (7)0.004 (5)
N3200.101 (12)0.061 (9)0.048 (7)0.001 (8)0.030 (7)0.023 (7)
N3080.081 (11)0.066 (10)0.059 (8)0.016 (8)0.011 (7)0.019 (7)
N3260.117 (13)0.024 (6)0.082 (10)0.007 (7)0.053 (9)0.014 (6)
N3170.145 (14)0.030 (7)0.050 (7)0.006 (8)0.054 (8)0.015 (6)
N3330.108 (12)0.043 (8)0.050 (8)0.001 (8)0.014 (7)0.008 (6)
N3110.088 (11)0.043 (8)0.077 (10)0.009 (8)0.041 (9)0.005 (7)
N3060.120 (13)0.018 (6)0.061 (8)0.013 (7)0.010 (8)0.008 (6)
N3220.109 (12)0.036 (7)0.041 (7)0.009 (7)0.031 (7)0.010 (5)
C3430.092 (11)0.016 (6)0.044 (7)0.006 (6)0.026 (7)0.009 (5)
N3030.120 (12)0.030 (6)0.041 (6)0.019 (7)0.035 (7)0.007 (5)
N3090.097 (11)0.036 (7)0.051 (7)0.003 (7)0.014 (7)0.014 (6)
N3050.147 (17)0.030 (8)0.094 (13)0.005 (9)0.039 (12)0.001 (8)
N3140.102 (11)0.025 (6)0.069 (9)0.002 (7)0.035 (8)0.000 (6)
N3070.125 (14)0.041 (8)0.046 (7)0.011 (8)0.019 (8)0.004 (6)
N3210.123 (13)0.059 (9)0.040 (7)0.012 (9)0.043 (8)0.014 (6)
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N3290.148 (15)0.038 (7)0.043 (7)0.000 (8)0.028 (8)0.003 (6)
N3320.095 (12)0.052 (9)0.061 (9)0.000 (8)0.002 (8)0.007 (7)
C3070.116 (13)0.025 (7)0.029 (7)0.002 (7)0.034 (7)0.006 (5)
C3250.080 (12)0.037 (8)0.053 (9)0.001 (8)0.037 (8)0.006 (7)
N3190.099 (11)0.057 (8)0.033 (6)0.000 (8)0.037 (7)0.008 (6)
N3270.143 (15)0.031 (7)0.066 (9)0.008 (8)0.042 (9)0.022 (6)
C3600.083 (12)0.059 (10)0.043 (8)0.000 (9)0.032 (8)0.024 (7)
C3240.084 (12)0.037 (8)0.041 (8)0.002 (8)0.014 (7)0.006 (6)
C3420.095 (12)0.028 (7)0.047 (8)0.003 (7)0.024 (8)0.002 (6)
N3010.19 (2)0.058 (10)0.076 (11)0.055 (12)0.089 (12)0.014 (8)
N3350.131 (15)0.057 (10)0.047 (8)0.004 (10)0.023 (9)0.008 (7)
C3060.102 (13)0.024 (7)0.055 (9)0.019 (7)0.041 (9)0.016 (6)
C3210.082 (12)0.041 (9)0.053 (9)0.012 (8)0.011 (8)0.003 (7)
C3520.088 (12)0.039 (8)0.046 (8)0.014 (8)0.026 (8)0.009 (6)
N3310.094 (12)0.052 (9)0.100 (12)0.001 (8)0.029 (10)0.031 (9)
C3340.093 (13)0.025 (7)0.060 (9)0.001 (8)0.011 (8)0.003 (7)
N3230.096 (12)0.058 (10)0.082 (11)0.012 (9)0.019 (9)0.022 (8)
C3900.110 (15)0.056 (11)0.055 (10)0.015 (10)0.037 (10)0.020 (8)
C3270.085 (12)0.025 (7)0.064 (9)0.011 (7)0.030 (8)0.014 (7)
C3160.087 (12)0.035 (8)0.052 (9)0.002 (8)0.021 (8)0.011 (7)
C3490.121 (15)0.026 (7)0.050 (8)0.009 (8)0.050 (9)0.014 (6)
C3930.078 (12)0.034 (8)0.080 (12)0.001 (8)0.013 (9)0.016 (8)
C3850.134 (17)0.024 (7)0.060 (10)0.006 (9)0.037 (10)0.002 (7)
C3140.102 (14)0.033 (8)0.068 (11)0.014 (9)0.007 (10)0.014 (8)
C3450.086 (11)0.024 (7)0.040 (7)0.002 (7)0.015 (7)0.006 (5)
C3960.093 (14)0.039 (9)0.062 (10)0.001 (9)0.004 (9)0.002 (8)
C3540.120 (15)0.040 (8)0.036 (7)0.006 (9)0.035 (8)0.004 (6)
C3260.117 (15)0.033 (8)0.035 (7)0.012 (9)0.020 (8)0.012 (6)
C3630.103 (14)0.045 (9)0.049 (9)0.000 (9)0.047 (9)0.015 (7)
C3810.110 (14)0.022 (7)0.051 (9)0.009 (8)0.013 (8)0.013 (6)
N3240.147 (17)0.054 (10)0.062 (10)0.018 (11)0.058 (11)0.007 (8)
C3390.095 (12)0.022 (7)0.054 (9)0.003 (7)0.018 (8)0.003 (6)
C3840.121 (15)0.029 (8)0.048 (9)0.005 (9)0.025 (9)0.003 (6)
C3610.107 (15)0.052 (10)0.036 (8)0.001 (10)0.042 (9)0.017 (7)
C3570.092 (13)0.049 (9)0.044 (8)0.004 (8)0.036 (8)0.012 (7)
C3790.091 (13)0.039 (9)0.074 (11)0.011 (8)0.034 (10)0.018 (8)
C3780.104 (14)0.043 (9)0.045 (8)0.006 (9)0.022 (8)0.011 (7)
C3440.083 (11)0.040 (8)0.044 (8)0.007 (8)0.013 (7)0.010 (6)
C3530.147 (18)0.042 (9)0.036 (8)0.012 (10)0.035 (9)0.006 (7)
C3750.110 (14)0.044 (9)0.048 (9)0.005 (9)0.028 (9)0.021 (7)
C3700.088 (13)0.047 (10)0.082 (12)0.011 (9)0.036 (10)0.027 (9)
C3970.107 (17)0.057 (11)0.056 (10)0.017 (11)0.002 (10)0.010 (9)
C3090.117 (14)0.032 (8)0.038 (7)0.016 (8)0.021 (8)0.004 (6)
C3990.129 (17)0.038 (8)0.035 (7)0.020 (10)0.022 (9)0.004 (6)
C3620.116 (16)0.048 (10)0.049 (9)0.006 (10)0.031 (9)0.014 (8)
C3130.115 (15)0.033 (8)0.055 (9)0.013 (9)0.019 (9)0.002 (7)
C3480.120 (15)0.032 (8)0.049 (9)0.004 (9)0.031 (9)0.006 (7)
C3280.088 (13)0.033 (8)0.080 (12)0.008 (8)0.012 (10)0.007 (8)
C3150.133 (17)0.029 (8)0.053 (9)0.006 (9)0.020 (10)0.015 (7)
C3080.088 (12)0.035 (8)0.047 (8)0.014 (7)0.029 (8)0.009 (6)
C3730.15 (2)0.041 (10)0.091 (15)0.004 (12)0.033 (14)0.004 (10)
C3880.118 (15)0.039 (9)0.057 (9)0.018 (9)0.045 (10)0.009 (7)
C3800.122 (15)0.017 (6)0.059 (9)0.016 (8)0.043 (9)0.006 (6)
C3910.083 (12)0.054 (10)0.064 (10)0.012 (9)0.009 (9)0.015 (8)
C3920.103 (16)0.069 (12)0.045 (9)0.003 (11)0.018 (9)0.016 (8)
C3640.17 (2)0.046 (10)0.029 (7)0.014 (12)0.040 (10)0.003 (7)
C3310.069 (11)0.080 (14)0.081 (12)0.003 (10)0.033 (9)0.032 (11)
C3200.116 (17)0.037 (9)0.057 (10)0.003 (9)0.013 (10)0.004 (7)
C3550.096 (14)0.054 (11)0.087 (13)0.018 (10)0.020 (11)0.025 (10)
C3190.104 (15)0.049 (10)0.078 (13)0.008 (10)0.017 (11)0.018 (9)
C3120.098 (15)0.048 (10)0.078 (13)0.004 (10)0.010 (11)0.005 (9)
C3050.115 (16)0.051 (10)0.067 (11)0.008 (10)0.033 (11)0.006 (9)
C3400.138 (18)0.037 (9)0.064 (11)0.009 (10)0.040 (11)0.010 (8)
C3170.145 (18)0.045 (9)0.038 (8)0.009 (10)0.037 (10)0.012 (7)
C3100.149 (19)0.034 (8)0.038 (8)0.011 (10)0.014 (9)0.004 (7)
C4060.100 (17)0.026 (9)0.16 (2)0.001 (10)0.007 (16)0.026 (12)
C3410.096 (13)0.034 (8)0.073 (11)0.011 (8)0.023 (10)0.003 (8)
C3510.134 (17)0.043 (9)0.048 (9)0.003 (10)0.046 (10)0.011 (7)
C3380.16 (2)0.026 (8)0.060 (10)0.012 (10)0.045 (12)0.002 (7)
C3890.146 (19)0.048 (10)0.065 (11)0.008 (11)0.048 (12)0.032 (9)
C3320.080 (15)0.11 (2)0.15 (2)0.029 (14)0.000 (15)0.077 (19)
C3010.22 (3)0.052 (11)0.057 (11)0.026 (14)0.075 (15)0.022 (9)
C4010.15 (2)0.050 (11)0.071 (12)0.004 (12)0.014 (13)0.041 (10)
C3300.113 (18)0.067 (12)0.057 (10)0.023 (12)0.032 (11)0.021 (9)
C3020.27 (3)0.043 (10)0.043 (9)0.023 (14)0.091 (15)0.007 (8)
C3470.30 (4)0.039 (10)0.055 (11)0.018 (16)0.092 (17)0.002 (8)
C4000.128 (19)0.049 (11)0.057 (10)0.005 (11)0.007 (11)0.001 (8)
C3460.18 (2)0.030 (8)0.053 (10)0.010 (11)0.042 (12)0.021 (7)
C3870.18 (2)0.038 (9)0.073 (12)0.037 (11)0.083 (14)0.027 (8)
C3370.15 (2)0.049 (11)0.080 (13)0.037 (13)0.043 (14)0.011 (10)
C3350.106 (17)0.054 (12)0.111 (17)0.010 (11)0.010 (13)0.047 (12)
C3500.20 (2)0.043 (9)0.030 (8)0.001 (12)0.045 (11)0.000 (7)
C3330.080 (15)0.13 (2)0.14 (2)0.010 (14)0.010 (14)0.095 (19)
C3110.13 (2)0.073 (15)0.094 (17)0.016 (14)0.015 (14)0.053 (14)
C3290.107 (15)0.050 (10)0.069 (11)0.012 (10)0.036 (11)0.019 (9)
C3030.133 (17)0.055 (11)0.058 (10)0.034 (11)0.051 (11)0.029 (9)
O3A0.062 (12)0.039 (11)0.083 (14)0.005 (9)0.012 (10)0.026 (10)
C3560.106 (16)0.053 (11)0.063 (11)0.010 (10)0.027 (10)0.017 (8)
C3360.054 (12)0.11 (2)0.15 (2)0.017 (12)0.007 (13)0.060 (18)
C3830.29 (4)0.039 (10)0.051 (11)0.007 (16)0.070 (17)0.010 (8)
C3740.125 (18)0.051 (11)0.077 (13)0.006 (11)0.032 (12)0.028 (10)
C3860.17 (2)0.036 (9)0.067 (11)0.027 (11)0.050 (13)0.030 (8)
C3980.080 (14)0.068 (14)0.113 (17)0.015 (11)0.013 (12)0.041 (13)
C3040.16 (2)0.066 (13)0.061 (11)0.009 (13)0.065 (13)0.033 (10)
C3820.18 (3)0.038 (10)0.084 (14)0.005 (13)0.046 (15)0.001 (10)
C4020.16 (2)0.087 (17)0.052 (11)0.020 (17)0.025 (14)0.046 (11)
C3710.106 (17)0.093 (17)0.090 (15)0.017 (13)0.029 (12)0.065 (13)
C4030.102 (17)0.080 (16)0.096 (16)0.021 (13)0.009 (13)0.009 (13)
C3650.17 (2)0.054 (11)0.061 (11)0.010 (13)0.063 (13)0.021 (9)
C4050.09 (2)0.12 (3)0.21 (4)0.028 (19)0.05 (2)0.04 (3)
C3180.24 (3)0.024 (8)0.053 (10)0.020 (12)0.073 (14)0.013 (7)
C3760.20 (3)0.030 (9)0.084 (14)0.006 (12)0.067 (16)0.013 (9)
O2A0.110 (17)0.047 (12)0.068 (13)0.027 (12)0.004 (13)0.016 (11)
C3720.087 (17)0.15 (3)0.12 (2)0.006 (16)0.017 (14)0.08 (2)
C3580.107 (17)0.13 (2)0.123 (19)0.052 (16)0.067 (15)0.097 (18)
C3230.11 (2)0.10 (2)0.18 (3)0.023 (17)0.04 (2)0.08 (2)
C3220.113 (19)0.11 (2)0.105 (18)0.030 (16)0.040 (15)0.052 (16)
C3690.089 (17)0.13 (2)0.18 (3)0.004 (16)0.012 (17)0.12 (2)
C3A0.078 (17)0.034 (13)0.061 (15)0.013 (13)0.038 (13)0.002 (12)
C3670.13 (2)0.073 (15)0.116 (19)0.017 (14)0.070 (16)0.043 (14)
C3770.095 (15)0.058 (12)0.115 (18)0.005 (11)0.049 (13)0.025 (12)
C3660.16 (3)0.091 (18)0.080 (15)0.047 (18)0.052 (16)0.059 (14)
C3590.115 (19)0.17 (3)0.115 (19)0.044 (18)0.071 (16)0.11 (2)
O1A0.070 (14)0.059 (14)0.068 (13)0.017 (11)0.018 (11)0.017 (11)
C7A0.056 (14)0.025 (12)0.081 (16)0.014 (11)0.007 (13)0.006 (12)
C3680.086 (17)0.12 (2)0.15 (3)0.020 (15)0.010 (16)0.09 (2)
C3940.072 (10)0.038 (9)0.093 (13)0.009 (8)0.019 (10)0.023 (7)
C4A0.053 (14)0.038 (13)0.074 (16)0.005 (11)0.021 (12)0.010 (12)
C4040.11 (2)0.077 (17)0.14 (2)0.023 (15)0.009 (18)0.009 (17)
C4080.10 (2)0.073 (18)0.23 (4)0.018 (16)0.03 (2)0.00 (2)
C2A0.104 (19)0.027 (12)0.045 (13)0.004 (13)0.047 (13)0.009 (10)
C4070.102 (19)0.079 (17)0.17 (3)0.002 (14)0.043 (19)0.024 (18)
C5A0.075 (17)0.042 (14)0.093 (18)0.001 (13)0.023 (15)0.003 (14)
C3950.072 (10)0.038 (9)0.093 (13)0.009 (8)0.019 (10)0.023 (7)
C8A0.077 (17)0.034 (13)0.082 (17)0.009 (13)0.013 (15)0.012 (13)
C12A0.059 (15)0.048 (15)0.096 (19)0.006 (13)0.006 (14)0.005 (14)
C1A0.12 (2)0.044 (15)0.055 (15)0.008 (16)0.035 (15)0.001 (13)
C11A0.08 (2)0.067 (19)0.10 (2)0.003 (17)0.013 (17)0.031 (17)
C6A0.10 (2)0.046 (15)0.073 (18)0.002 (15)0.037 (16)0.007 (14)
C15A0.09 (3)0.09 (3)0.15 (4)0.02 (2)0.06 (3)0.03 (3)
I3170.0902 (15)0.0415 (10)0.0991 (16)0.0118 (9)0.0286 (11)0.0077 (10)
C13A0.08 (2)0.07 (2)0.09 (2)0.017 (18)0.008 (18)0.005 (18)
C14A0.08 (2)0.09 (3)0.12 (3)0.01 (2)0.03 (2)0.06 (3)
C9A0.08 (2)0.056 (18)0.10 (2)0.012 (16)0.022 (18)0.005 (17)
I4180.144 (3)0.0418 (17)0.098 (3)0.0038 (18)0.035 (2)0.0035 (16)
Zn490.131 (6)0.029 (3)0.076 (5)0.004 (3)0.036 (4)0.014 (3)
I4170.166 (4)0.0473 (18)0.111 (3)0.004 (2)0.074 (3)0.0333 (19)
N3360.100 (14)0.032 (9)0.19 (2)0.013 (9)0.057 (16)0.037 (12)
I4100.160 (5)0.048 (3)0.040 (5)0.022 (3)0.022 (4)0.007 (3)
Zn450.101 (2)0.0473 (15)0.0352 (10)0.0152 (14)0.0292 (11)0.0021 (9)
I4090.050 (3)0.124 (6)0.121 (6)0.020 (3)0.013 (3)0.012 (4)
I4080.166 (4)0.0453 (15)0.101 (3)0.0225 (18)0.070 (2)0.0201 (15)
Zn440.119 (4)0.0377 (17)0.052 (2)0.010 (3)0.052 (3)0.0050 (15)
I4070.129 (3)0.0789 (19)0.0593 (10)0.0277 (17)0.0539 (17)0.0270 (11)
I4040.157 (5)0.0300 (17)0.0488 (15)0.012 (2)0.017 (2)0.0067 (11)
Zn420.131 (9)0.046 (7)0.030 (4)0.034 (5)0.014 (5)0.005 (4)
I4030.089 (3)0.114 (4)0.0554 (19)0.018 (3)0.002 (2)0.019 (2)
I4140.252 (14)0.037 (4)0.216 (12)0.020 (5)0.137 (10)0.028 (5)
Zn470.26 (3)0.043 (7)0.055 (9)0.015 (11)0.072 (11)0.001 (6)
I4130.271 (13)0.130 (6)0.051 (3)0.099 (7)0.094 (6)0.046 (3)
I4020.52 (2)0.035 (3)0.146 (7)0.072 (6)0.222 (11)0.040 (3)
Zn410.120 (3)0.039 (3)0.0562 (14)0.028 (3)0.0582 (19)0.0150 (16)
I4010.154 (10)0.097 (7)0.091 (5)0.029 (6)0.042 (5)0.079 (5)
I4160.282 (12)0.049 (2)0.069 (3)0.039 (4)0.047 (3)0.002 (2)
Zn480.120 (8)0.042 (5)0.111 (8)0.025 (4)0.051 (6)0.031 (4)
I4150.114 (5)0.135 (7)0.108 (5)0.056 (5)0.030 (3)0.001 (4)
I4060.092 (3)0.035 (2)0.071 (2)0.0004 (17)0.036 (2)0.0036 (15)
Zn430.117 (9)0.032 (5)0.043 (3)0.003 (4)0.036 (4)0.011 (3)
I4050.165 (5)0.043 (2)0.059 (3)0.002 (2)0.069 (3)0.0159 (15)
I3120.118 (5)0.035 (3)0.104 (4)0.001 (2)0.045 (4)0.006 (3)
Zn360.0953 (19)0.0409 (13)0.105 (2)0.0059 (12)0.0254 (15)0.0190 (13)
I3110.133 (4)0.044 (3)0.202 (6)0.022 (3)0.075 (4)0.000 (3)
I5080.158 (10)0.077 (7)0.235 (16)0.051 (7)0.123 (11)0.102 (9)
I5070.36 (2)0.124 (10)0.073 (6)0.177 (13)0.097 (10)0.065 (7)
Zn540.163 (19)0.023 (6)0.063 (10)0.000 (9)0.069 (11)0.008 (7)
C10A0.08 (2)0.048 (17)0.11 (2)0.008 (16)0.031 (19)0.006 (17)
I4120.076 (2)0.028 (3)0.100 (4)0.0005 (17)0.008 (2)0.012 (3)
I4110.106 (3)0.030 (2)0.0740 (19)0.0166 (18)0.0281 (16)0.0036 (12)
C4940.072 (10)0.038 (9)0.093 (13)0.009 (8)0.019 (10)0.023 (7)
C4950.072 (10)0.038 (9)0.093 (13)0.009 (8)0.019 (10)0.023 (7)
C1B0.13 (3)0.07 (2)0.07 (3)0.01 (2)0.05 (3)0.04 (3)
C6B0.12 (3)0.08 (2)0.08 (3)0.018 (19)0.05 (3)0.04 (2)
C3B0.12 (3)0.07 (2)0.09 (3)0.02 (2)0.05 (3)0.03 (2)
C5B0.12 (3)0.07 (2)0.09 (3)0.022 (18)0.06 (2)0.04 (2)
C4B0.12 (3)0.07 (2)0.09 (3)0.022 (18)0.06 (2)0.05 (2)
C2B0.13 (3)0.08 (2)0.09 (3)0.02 (2)0.05 (3)0.03 (3)
C7B0.11 (3)0.07 (2)0.12 (3)0.025 (19)0.05 (2)0.048 (19)
C12B0.11 (3)0.06 (2)0.12 (3)0.03 (2)0.04 (2)0.047 (19)
C10B0.12 (4)0.07 (3)0.12 (3)0.02 (2)0.04 (3)0.06 (2)
C13B0.13 (3)0.09 (3)0.10 (4)0.03 (3)0.07 (3)0.02 (3)
O3B0.11 (3)0.06 (3)0.11 (3)0.03 (2)0.04 (3)0.04 (2)
C9B0.11 (4)0.07 (3)0.12 (3)0.03 (2)0.04 (3)0.06 (2)
O1B0.15 (4)0.16 (6)0.11 (4)0.09 (4)0.06 (3)0.00 (4)
C11B0.12 (4)0.07 (2)0.12 (3)0.02 (2)0.04 (3)0.05 (2)
C8020.09 (3)0.16 (4)0.09 (3)0.01 (3)0.02 (2)0.01 (2)
C8030.09 (3)0.17 (4)0.10 (3)0.01 (3)0.02 (2)0.01 (3)
C8040.09 (3)0.16 (4)0.09 (3)0.02 (3)0.02 (2)0.01 (2)
C8050.10 (3)0.16 (4)0.09 (3)0.02 (3)0.02 (2)0.02 (2)
C8060.07 (3)0.15 (4)0.08 (3)0.02 (2)0.039 (18)0.02 (2)
C8010.09 (3)0.16 (4)0.09 (3)0.01 (3)0.03 (2)0.01 (2)
C15B0.09 (5)0.07 (5)0.11 (3)0.04 (4)0.03 (3)0.04 (3)
C8B0.12 (3)0.08 (2)0.13 (3)0.02 (2)0.06 (2)0.05 (2)
O2B0.14 (4)0.09 (3)0.14 (3)0.00 (3)0.08 (3)0.04 (2)
C14B0.17 (7)0.11 (6)0.14 (5)0.01 (6)0.08 (5)0.05 (4)
C8100.08 (3)0.22 (5)0.045 (19)0.00 (3)0.034 (17)0.01 (2)
C8110.08 (3)0.22 (5)0.06 (2)0.00 (3)0.037 (18)0.02 (2)
C8120.08 (3)0.23 (5)0.05 (2)0.01 (3)0.038 (17)0.02 (2)
C8070.10 (3)0.23 (5)0.06 (2)0.01 (3)0.040 (19)0.01 (2)
C8080.10 (3)0.21 (5)0.07 (2)0.02 (3)0.04 (2)0.00 (2)
C8090.07 (3)0.22 (5)0.07 (2)0.01 (3)0.044 (17)0.00 (2)
Geometric parameters (Å, º) top
I306—Zn332.542 (9)C338—H3380.9500
I310—Zn352.556 (9)C338—C3371.36 (3)
I315—Zn382.559 (10)C389—H3890.9500
I316—Zn382.531 (9)C332—H3320.9500
I305—Zn332.534 (10)C332—C3331.37 (3)
I301—Zn312.530 (8)C301—H3010.9500
I309—Zn352.520 (9)C301—C3021.30 (2)
I302—Zn312.518 (9)C401—H4010.9500
I313—Zn372.528 (8)C401—C4001.38 (3)
I314—Zn372.524 (6)C330—H3300.9500
I304—Zn322.538 (11)C302—H3020.9500
I303—Zn322.495 (12)C302—C3031.45 (3)
I307—Zn342.532 (6)C347—H3470.9500
I308—Zn342.527 (7)C347—C3461.35 (2)
I318—Zn392.519 (4)C400—H4000.9500
Zn35—N3182.016 (15)C346—H3460.9500
Zn35—N3192.063 (17)C387—H3870.9500
Zn38—N3302.045 (15)C387—C3861.39 (3)
Zn38—N3312.041 (18)C337—H3370.9500
Zn33—N3132.124 (16)C335—H3350.9500
Zn33—N3122.044 (16)C335—C3361.37 (3)
Zn31—N311i2.01 (2)C350—H3500.9500
Zn31—N3012.075 (17)C333—H3330.9500
Zn32—N3062.003 (18)C311—H3110.9500
Zn32—N3072.026 (19)C329—H3290.9500
Zn37—N3292.067 (15)C303—C3041.38 (3)
Zn37—N335ii2.12 (2)O3A—C12A1.38 (3)
Zn34—N3172.084 (14)O3A—C15A1.428 (19)
Zn34—N324iii2.154 (18)C356—H3560.9500
Zn39—N305iv2.167 (16)C336—H3360.9500
Zn39—I3172.525 (5)C383—H3830.9500
Zn39—N3361.99 (2)C383—C3821.32 (3)
N316—C3431.318 (17)C374—H3740.9500
N316—C3441.361 (19)C386—H3860.9500
N304—C3071.320 (18)C304—H3040.9500
N304—C3081.31 (2)C382—H3820.9500
N318—C3541.32 (2)C402—H4020.9500
N318—C3501.36 (2)C402—C4031.47 (3)
N318—Zn452.005 (16)C371—H3710.9500
N318—Zn552.23 (5)C371—C3721.37 (3)
N310—C3251.29 (2)C403—H4030.9500
N310—C3261.356 (19)C365—H3650.9500
N330—C3901.36 (2)C405—H4050.9500
N330—C3861.32 (2)C405—C4041.46 (4)
N330—Zn482.036 (16)C318—H3180.9500
N302—C3061.32 (2)C376—H3760.9500
N302—C3081.373 (19)C376—C3771.41 (3)
N328—C3791.34 (2)O2A—C8A1.38 (3)
N328—C3801.34 (2)O2A—C14A1.438 (18)
N313—C3411.32 (2)C372—H3720.9500
N313—C3371.32 (2)C358—H3580.9500
N313—Zn432.098 (16)C358—C3591.38 (3)
N312—C3321.26 (3)C323—H3230.9500
N312—C3361.39 (3)C323—C3221.36 (3)
N312—Zn432.051 (17)C322—H3220.9500
N334—C3971.25 (3)C369—H3690.9500
N334—C3981.29 (3)C369—C3681.33 (3)
N315—C3431.375 (17)C3A—H3A0.9500
N315—C3421.343 (19)C3A—C4A1.378 (19)
N320—C3601.32 (2)C3A—C2A1.390 (18)
N320—C3621.34 (2)C367—H3670.9500
N308—C3241.31 (2)C367—C3661.47 (3)
N308—C3261.34 (2)C377—H3770.9500
N326—C3781.37 (2)C366—H3660.9500
N326—C3801.32 (2)C359—H3590.9500
N317—C3481.337 (19)O1A—H1A0.8400
N317—C3471.38 (2)O1A—C13A1.432 (18)
N317—Zn442.09 (2)C7A—C4A1.50 (3)
N317—Zn542.05 (2)C7A—C8A1.388 (19)
N333—C3961.35 (2)C7A—C12A1.392 (19)
N333—C3971.40 (2)C368—H3680.9500
N311—C3301.30 (3)C394—H3940.9500
N311—C3291.35 (3)C394—C3951.40 (3)
N311—Zn41v2.21 (3)C4A—C5A1.395 (18)
N311—Zn51v2.30 (5)C404—H4040.9500
N306—C3141.30 (2)C404—N3361.30 (4)
N306—C3181.34 (2)C408—H4080.9500
N306—Zn422.048 (16)C408—C4071.38 (4)
N306—Zn522.36 (4)C408—N3361.35 (4)
N322—C3611.27 (2)C2A—H2A0.9500
N322—C3621.37 (2)C2A—C1A1.406 (19)
C343—C3451.44 (2)C407—H4070.9500
N303—C3071.327 (18)C5A—C6A1.396 (18)
N303—C3061.41 (2)C5A—C13A1.506 (19)
N309—C3251.39 (2)C395—H3950.9500
N309—C3241.33 (2)C8A—C9A1.384 (19)
N305—C3121.29 (3)C12A—C11A1.389 (19)
N305—C3111.27 (3)C1A—H1AA0.9500
N305—Zn49vi2.119 (17)C1A—C6A1.396 (19)
N314—C3421.33 (2)C11A—H11A0.9500
N314—C3441.34 (2)C11A—C10A1.386 (19)
N307—C3191.30 (2)C6A—H6A0.9500
N307—C3231.30 (3)C15A—H15A0.9800
N307—Zn422.072 (18)C15A—H15B0.9800
N307—Zn522.37 (4)C15A—H15C0.9800
N321—C3601.34 (2)C13A—H13A0.9900
N321—C3611.41 (3)C13A—H13B0.9900
N325—C3731.33 (3)C14A—H14A0.9800
N325—C3771.32 (3)C14A—H14B0.9800
N325—Zn362.101 (15)C14A—H14C0.9800
N329—C3841.34 (2)C9A—H9A0.9500
N329—C3831.34 (2)C9A—C10A1.390 (19)
N329—Zn472.061 (19)I418—Zn492.503 (8)
N332—C3961.32 (3)Zn49—I4172.543 (8)
N332—C3981.36 (3)Zn49—N3362.36 (3)
C307—C3091.50 (2)I410—Zn452.540 (11)
C325—C3271.47 (2)Zn45—I4092.504 (11)
N319—C3551.33 (2)I408—Zn442.525 (17)
N319—C3591.27 (3)Zn44—I4072.524 (17)
N319—Zn452.052 (18)I404—Zn422.572 (10)
N319—Zn552.24 (5)Zn42—I4032.513 (11)
N327—C3791.39 (2)I414—Zn472.526 (15)
N327—C3781.32 (2)Zn47—I4132.549 (15)
C360—C3571.49 (2)I402—Zn412.518 (14)
C324—C3211.52 (2)Zn41—I4012.524 (14)
C342—C3391.48 (2)I416—Zn482.550 (10)
N301—C3051.36 (2)Zn48—I4152.508 (10)
N301—C3011.37 (3)I406—Zn432.536 (9)
N301—Zn412.08 (2)Zn43—I4052.544 (7)
N301—Zn512.17 (5)I312—Zn362.495 (8)
N335—C4011.30 (3)Zn36—I3112.517 (8)
N335—C4021.28 (3)Zn36—I4122.582 (7)
N335—Zn47vii1.88 (3)Zn36—I4112.582 (6)
C306—C3031.44 (2)I508—Zn542.51 (3)
C321—C3201.33 (3)I507—Zn542.52 (3)
C321—C3221.34 (3)I502—Zn512.34 (5)
C352—C3441.45 (2)I501—Zn512.56 (5)
C352—C3531.39 (2)C10A—H10A0.9500
C352—C3511.37 (2)I503—Zn522.511 (19)
N331—C3911.33 (2)I504—Zn522.562 (18)
N331—C3951.34 (3)I509—Zn552.51 (7)
N331—Zn482.072 (19)Zn55—I5102.63 (7)
N331—C4951.35 (3)C494—H4940.9500
C334—C3261.43 (3)C494—C4951.40 (4)
C334—C3351.38 (3)C495—H4950.9500
C334—C3331.43 (3)C1B—H1B0.9500
N323—C3721.37 (3)C1B—C6B1.385 (19)
N323—C3681.27 (3)C1B—C2B1.387 (19)
N323—Zn362.059 (18)C6B—H6B0.9500
C390—H3900.9500C6B—C5B1.384 (18)
C390—C3891.32 (3)C3B—H3B0.9500
C327—C3281.42 (3)C3B—C4B1.386 (19)
C327—C3311.35 (2)C3B—C2B1.387 (19)
C316—C3151.35 (2)C5B—C4B1.386 (19)
C316—C3081.48 (2)C5B—C13B1.50 (2)
C316—C3171.40 (2)C4B—C7B1.51 (7)
C349—H3490.9500C2B—H2B0.9500
C349—C3451.41 (2)C7B—C12B1.383 (18)
C349—C3481.34 (2)C7B—C8B1.389 (19)
C393—C3961.48 (2)C12B—O3B1.370 (18)
C393—C3921.32 (3)C12B—C11B1.387 (18)
C393—C3941.38 (3)C10B—H10B0.9500
C393—C4941.42 (3)C10B—C9B1.384 (19)
C385—H3850.9500C10B—C11B1.385 (19)
C385—C3811.41 (2)C13B—H13C0.9900
C385—C3841.32 (2)C13B—H13D0.9900
C314—H3140.9500C13B—O1B1.42 (2)
C314—C3151.36 (2)O3B—C15B1.43 (2)
C345—C3461.44 (2)C9B—H9B0.9500
C354—H3540.9500C9B—C8B1.383 (19)
C354—C3531.38 (2)O1B—H1BA0.8400
C363—C3611.48 (2)C11B—H11B0.9500
C363—C3641.44 (3)C802—H80A0.9900
C363—C3671.37 (3)C802—H80B0.9900
C381—C3791.45 (2)C802—C8031.542 (13)
C381—C3821.44 (3)C802—C8011.540 (13)
N324—C3651.29 (3)C803—H80C0.9900
N324—C3661.33 (3)C803—H80D0.9900
N324—Zn44viii1.99 (3)C803—C8041.540 (13)
N324—Zn54viii2.25 (2)C804—H80E0.9900
C339—C3401.37 (2)C804—H80F0.9900
C339—C3381.43 (2)C804—C8051.539 (13)
C384—H3840.9500C805—H80G0.9900
C357—C3561.34 (3)C805—H80H0.9900
C357—C3581.35 (2)C805—C8061.537 (13)
C378—C3751.48 (2)C806—H80I0.9900
C353—H3530.9500C806—H80J0.9900
C375—C3741.42 (3)C806—C8011.538 (13)
C375—C3761.38 (2)C801—H80K0.9900
C370—C3621.46 (3)C801—H80L0.9900
C370—C3711.38 (3)C15B—H15D0.9800
C370—C3691.43 (3)C15B—H15E0.9800
C397—C3991.47 (3)C15B—H15F0.9800
C309—C3131.37 (2)C8B—O2B1.37 (2)
C309—C3101.42 (2)O2B—C14B1.43 (2)
C399—C4001.44 (3)C14B—H14D0.9800
C399—C4031.38 (3)C14B—H14E0.9800
C313—H3130.9500C14B—H14F0.9800
C313—C3121.41 (2)C810—H81A0.9900
C348—H3480.9500C810—H81B0.9900
C328—H3280.9500C810—C8111.536 (13)
C328—C3291.41 (3)C810—C8091.531 (13)
C315—H3150.9500C811—H81C0.9900
C373—H3730.9500C811—H81D0.9900
C373—C3741.36 (3)C811—C8121.535 (13)
C388—C3801.48 (2)C812—H81E0.9900
C388—C3891.42 (3)C812—H81F0.9900
C388—C3871.41 (2)C812—C8071.533 (13)
C391—H3910.9500C807—H80M0.9900
C391—C3921.38 (3)C807—H80N0.9900
C392—H3920.9500C807—C8081.531 (13)
C364—H3640.9500C808—H80O0.9900
C364—C3651.42 (2)C808—H80P0.9900
C331—H3310.9500C808—C8091.530 (13)
C331—C3301.46 (3)C809—H80Q0.9900
C320—H3200.9500C809—H80R0.9900
C320—C3191.41 (3)C814—H81G0.9900
C355—H3550.9500C814—H81H0.9900
C355—C3561.39 (3)C814—C8131.539 (14)
C319—H3190.9500C814—C8151.537 (13)
C312—H3120.9500C813—H81I0.9900
C305—H3050.9500C813—H81J0.9900
C305—C3041.34 (2)C813—C8181.540 (13)
C340—H3400.9500C818—H81K0.9900
C340—C3411.41 (2)C818—H81L0.9900
C317—H3170.9500C818—C8171.539 (13)
C317—C3181.43 (2)C817—H81M0.9900
C310—H3100.9500C817—H81N0.9900
C310—C3111.34 (3)C817—C8161.537 (14)
C406—C3981.45 (3)C816—H81O0.9900
C406—C4051.34 (5)C816—H81P0.9900
C406—C4071.39 (4)C816—C8151.539 (14)
C341—H3410.9500C815—H81Q0.9900
C351—H3510.9500C815—H81R0.9900
C351—C3501.41 (2)
I309—Zn35—I310124.2 (5)C357—C356—C355118.4 (17)
N318—Zn35—I310110.3 (6)C357—C356—H356120.8
N318—Zn35—I309107.6 (6)C355—C356—H356120.8
N318—Zn35—N319101.3 (6)N312—C336—H336118.7
N319—Zn35—I310102.9 (6)C335—C336—N312123 (2)
N319—Zn35—I309108.1 (6)C335—C336—H336118.7
I316—Zn38—I315122.8 (4)N329—C383—H383116.5
N330—Zn38—I315105.2 (6)C382—C383—N329127.0 (19)
N330—Zn38—I316112.0 (6)C382—C383—H383116.5
N331—Zn38—I315105.3 (7)C375—C374—H374119.5
N331—Zn38—I316108.1 (6)C373—C374—C375120.9 (18)
N331—Zn38—N330101.2 (7)C373—C374—H374119.5
I305—Zn33—I306121.4 (4)N330—C386—C387126.8 (15)
N313—Zn33—I306111.8 (5)N330—C386—H386116.6
N313—Zn33—I305104.6 (5)C387—C386—H386116.6
N312—Zn33—I306107.6 (6)N334—C398—N332126 (2)
N312—Zn33—I305108.0 (6)N334—C398—C406119 (2)
N312—Zn33—N313101.7 (7)N332—C398—C406115 (2)
I302—Zn31—I301124.9 (5)C305—C304—C303120 (2)
N311i—Zn31—I301110.0 (7)C305—C304—H304119.9
N311i—Zn31—I302108.0 (7)C303—C304—H304119.9
N311i—Zn31—N301101.0 (8)C381—C382—H382121.1
N301—Zn31—I301102.5 (7)C383—C382—C381117.7 (18)
N301—Zn31—I302107.7 (8)C383—C382—H382121.1
I303—Zn32—I304126.5 (6)N335—C402—H402116.8
N306—Zn32—I304109.8 (7)N335—C402—C403126 (2)
N306—Zn32—I303106.5 (7)C403—C402—H402116.8
N306—Zn32—N307104.3 (7)C370—C371—H371119.8
N307—Zn32—I304103.2 (7)C372—C371—C370120.4 (19)
N307—Zn32—I303104.3 (7)C372—C371—H371119.8
I314—Zn37—I313127.3 (4)C399—C403—C402116 (2)
N329—Zn37—I313105.2 (7)C399—C403—H403122.0
N329—Zn37—I314109.1 (6)C402—C403—H403122.0
N329—Zn37—N335ii95.3 (7)N324—C365—C364121 (2)
N335ii—Zn37—I313109.4 (6)N324—C365—H365119.7
N335ii—Zn37—I314105.9 (7)C364—C365—H365119.7
I308—Zn34—I307128.5 (3)C406—C405—H405118.1
N317—Zn34—I307106.8 (6)C406—C405—C404124 (3)
N317—Zn34—I308107.3 (5)C404—C405—H405118.1
N317—Zn34—N324iii95.4 (6)N306—C318—C317125.4 (16)
N324iii—Zn34—I307110.7 (7)N306—C318—H318117.3
N324iii—Zn34—I308103.3 (7)C317—C318—H318117.3
I318—Zn39—I317119.92 (16)C375—C376—H376120.8
N305iv—Zn39—I318112.1 (5)C375—C376—C377118 (2)
N305iv—Zn39—I317102.8 (7)C377—C376—H376120.8
N336—Zn39—I318112.2 (9)C8A—O2A—C14A116 (2)
N336—Zn39—N305iv104.3 (8)N323—C372—H372118.9
N336—Zn39—I317103.9 (8)C371—C372—N323122 (2)
C343—N316—C344118.1 (13)C371—C372—H372118.9
C308—N304—C307117.7 (13)C357—C358—H358120.6
C354—N318—Zn35123.3 (12)C357—C358—C359119 (2)
C354—N318—C350114.2 (13)C359—C358—H358120.6
C354—N318—Zn45125.6 (12)N307—C323—H323119.2
C354—N318—Zn55135.2 (19)N307—C323—C322122 (2)
C350—N318—Zn35122.5 (11)C322—C323—H323119.2
C350—N318—Zn45120.1 (11)C321—C322—C323122 (2)
C350—N318—Zn55108.6 (19)C321—C322—H322119.0
C325—N310—C326115.5 (14)C323—C322—H322119.0
C390—N330—Zn38121.6 (12)C370—C369—H369119.9
C390—N330—Zn48126.5 (12)C368—C369—C370120 (2)
C386—N330—Zn38123.8 (12)C368—C369—H369119.9
C386—N330—C390114.4 (15)C4A—C3A—H3A119.3
C386—N330—Zn48119.0 (12)C4A—C3A—C2A121 (3)
C306—N302—C308116.8 (14)C2A—C3A—H3A119.3
C379—N328—C380117.5 (15)C363—C367—H367123.6
C341—N313—Zn33118.6 (11)C363—C367—C366113 (2)
C341—N313—C337121.9 (16)C366—C367—H367123.6
C341—N313—Zn43123.9 (11)N325—C377—C376122.6 (19)
C337—N313—Zn33119.3 (13)N325—C377—H377118.7
C337—N313—Zn43113.9 (12)C376—C377—H377118.7
C332—N312—Zn33123.5 (15)N324—C366—C367125 (2)
C332—N312—C336116.0 (18)N324—C366—H366117.4
C332—N312—Zn43118.3 (14)C367—C366—H366117.4
C336—N312—Zn33120.4 (14)N319—C359—C358123.9 (18)
C336—N312—Zn43125.4 (14)N319—C359—H359118.0
C397—N334—C398114.4 (18)C358—C359—H359118.0
C342—N315—C343115.0 (12)C13A—O1A—H1A109.5
C360—N320—C362114.9 (15)C8A—C7A—C4A121 (2)
C324—N308—C326115.9 (15)C8A—C7A—C12A118.3 (19)
C380—N326—C378113.9 (14)C12A—C7A—C4A121 (2)
C348—N317—Zn34125.9 (11)N323—C368—C369126 (2)
C348—N317—C347115.3 (14)N323—C368—H368117.1
C348—N317—Zn44126.4 (14)C369—C368—H368117.1
C348—N317—Zn54115.4 (13)C393—C394—H394121.5
C347—N317—Zn34115.6 (11)C393—C394—C395117 (2)
C347—N317—Zn44118.0 (13)C395—C394—H394121.5
C347—N317—Zn54127.4 (12)C3A—C4A—C7A118 (2)
C396—N333—C397110.5 (18)C3A—C4A—C5A120 (2)
Zn31v—N311—Zn41v2.4 (6)C5A—C4A—C7A122 (2)
Zn31v—N311—Zn51v25.1 (11)C405—C404—H404120.5
C330—N311—Zn31v116.7 (14)N336—C404—C405119 (3)
C330—N311—C329122.0 (16)N336—C404—H404120.5
C330—N311—Zn41v119.1 (14)C407—C408—H408118.6
C330—N311—Zn51v91.7 (16)N336—C408—H408118.6
C329—N311—Zn31v121.3 (14)N336—C408—C407123 (3)
C329—N311—Zn41v118.9 (14)C3A—C2A—H2A121.0
C329—N311—Zn51v146.3 (18)C3A—C2A—C1A118 (3)
Zn41v—N311—Zn51v27.4 (11)C1A—C2A—H2A121.0
C314—N306—Zn32123.8 (12)C406—C407—H407119.5
C314—N306—C318114.5 (15)C408—C407—C406121 (3)
C314—N306—Zn42127.9 (12)C408—C407—H407119.5
C314—N306—Zn52136.4 (14)C4A—C5A—C6A120 (2)
C318—N306—Zn32121.5 (12)C4A—C5A—C13A119 (2)
C318—N306—Zn42117.6 (12)C6A—C5A—C13A121 (2)
C318—N306—Zn52106.5 (14)N331—C395—C394122 (2)
C361—N322—C362113.8 (16)N331—C395—H395118.9
N316—C343—N315122.8 (13)C394—C395—H395118.9
N316—C343—C345119.7 (12)O2A—C8A—C7A115.6 (19)
N315—C343—C345117.5 (12)O2A—C8A—C9A124 (2)
C307—N303—C306114.4 (12)C9A—C8A—C7A120.1 (18)
C324—N309—C325110.4 (15)O3A—C12A—C7A115.2 (19)
C312—N305—Zn39vi112.1 (15)O3A—C12A—C11A123 (2)
C312—N305—Zn49vi136.7 (15)C11A—C12A—C7A121.6 (18)
C311—N305—Zn39vi127.1 (15)C2A—C1A—H1AA119.3
C311—N305—C312119.9 (18)C6A—C1A—C2A121 (3)
C311—N305—Zn49vi103.4 (14)C6A—C1A—H1AA119.3
C342—N314—C344116.6 (14)C12A—C11A—H11A120.1
C319—N307—Zn32127.3 (16)C10A—C11A—C12A119.8 (16)
C319—N307—C323117.3 (19)C10A—C11A—H11A120.1
C319—N307—Zn42121.3 (16)C5A—C6A—C1A119 (2)
C319—N307—Zn52104.6 (17)C5A—C6A—H6A120.5
C323—N307—Zn32115.4 (15)C1A—C6A—H6A120.5
C323—N307—Zn42121.3 (15)O3A—C15A—H15A109.5
C323—N307—Zn52137.8 (16)O3A—C15A—H15B109.5
C360—N321—C361110.5 (16)O3A—C15A—H15C109.5
C373—N325—Zn36118.0 (15)H15A—C15A—H15B109.5
C377—N325—C373119.5 (17)H15A—C15A—H15C109.5
C377—N325—Zn36122.3 (12)H15B—C15A—H15C109.5
C384—N329—Zn37123.8 (12)O1A—C13A—C5A113 (2)
C384—N329—Zn47128.2 (13)O1A—C13A—H13A109.1
C383—N329—Zn37120.3 (12)O1A—C13A—H13B109.1
C383—N329—C384113.4 (15)C5A—C13A—H13A109.1
C383—N329—Zn47118.3 (13)C5A—C13A—H13B109.1
C396—N332—C398114.8 (18)H13A—C13A—H13B107.8
N304—C307—N303125.1 (13)O2A—C14A—H14A109.5
N304—C307—C309118.7 (12)O2A—C14A—H14B109.5
N303—C307—C309116.2 (12)O2A—C14A—H14C109.5
N310—C325—N309127.0 (14)H14A—C14A—H14B109.5
N310—C325—C327118.7 (15)H14A—C14A—H14C109.5
N309—C325—C327114.2 (15)H14B—C14A—H14C109.5
C355—N319—Zn35124.7 (15)C8A—C9A—H9A119.2
C355—N319—Zn45122.5 (15)C8A—C9A—C10A121.5 (16)
C355—N319—Zn55106 (2)C10A—C9A—H9A119.2
C359—N319—Zn35118.0 (12)N305iv—Zn49—I418104.4 (6)
C359—N319—C355117.2 (17)N305iv—Zn49—I417116.6 (7)
C359—N319—Zn45120.3 (12)N305iv—Zn49—N33694.0 (8)
C359—N319—Zn55136.5 (18)I418—Zn49—I417120.7 (3)
C378—N327—C379113.8 (16)N336—Zn49—I41891.2 (7)
N320—C360—N321127.4 (16)N336—Zn49—I417124.4 (7)
N320—C360—C357118.9 (14)C404—N336—Zn39123 (2)
N321—C360—C357113.7 (17)C404—N336—C408119 (3)
N308—C324—N309128.0 (15)C404—N336—Zn49101 (2)
N308—C324—C321117.6 (14)C408—N336—Zn39119 (2)
N309—C324—C321114.3 (16)C408—N336—Zn49139.2 (19)
N315—C342—C339115.5 (13)N318—Zn45—N319102.1 (7)
N314—C342—N315124.9 (13)N318—Zn45—I410101.4 (6)
N314—C342—C339119.6 (14)N318—Zn45—I409108.2 (7)
C305—N301—Zn31124.6 (15)N319—Zn45—I410106.9 (7)
C305—N301—C301115.6 (16)N319—Zn45—I409109.0 (7)
C305—N301—Zn41121.0 (16)I409—Zn45—I410126.5 (7)
C305—N301—Zn51108 (2)N317—Zn44—I408106.2 (10)
C301—N301—Zn31119.1 (14)N317—Zn44—I407101.4 (9)
C301—N301—Zn41121.5 (16)N324iii—Zn44—N317100.4 (12)
C301—N301—Zn51135.0 (16)N324iii—Zn44—I408114.8 (12)
C401—N335—Zn37vii125.4 (18)N324iii—Zn44—I407103.8 (12)
C401—N335—Zn47vii135 (2)I407—Zn44—I408126.5 (12)
C402—N335—Zn37vii119.8 (15)N306—Zn42—N307101.1 (6)
C402—N335—C401115 (2)N306—Zn42—I404104.6 (6)
C402—N335—Zn47vii110.0 (15)N306—Zn42—I403108.2 (7)
N302—C306—N303122.7 (13)N307—Zn42—I404106.3 (7)
N302—C306—C303117.8 (16)N307—Zn42—I403111.1 (7)
N303—C306—C303119.3 (15)I403—Zn42—I404123.2 (5)
C320—C321—C324121.3 (16)N329—Zn47—I414110.6 (9)
C320—C321—C322117.1 (18)N329—Zn47—I413100.1 (8)
C322—C321—C324121.6 (19)N335ii—Zn47—N329103.5 (11)
C353—C352—C344119.8 (14)N335ii—Zn47—I414111.6 (10)
C351—C352—C344120.0 (16)N335ii—Zn47—I41398.0 (10)
C351—C352—C353120.1 (15)I414—Zn47—I413129.7 (9)
C391—N331—Zn38126.2 (15)N311i—Zn41—I402106.3 (10)
C391—N331—C395115.5 (18)N311i—Zn41—I401109.0 (10)
C391—N331—Zn48119.1 (15)N301—Zn41—N311i94.5 (11)
C391—N331—C495107 (2)N301—Zn41—I402103.9 (9)
C395—N331—Zn38117.1 (13)N301—Zn41—I401108.8 (10)
C495—N331—Zn48117.4 (17)I402—Zn41—I401128.9 (11)
C335—C334—C326121.3 (16)N330—Zn48—N331100.4 (8)
C335—C334—C333115.2 (19)N330—Zn48—I41699.3 (8)
C333—C334—C326123.5 (16)N330—Zn48—I415110.8 (7)
C372—N323—Zn36122.3 (15)N331—Zn48—I416102.9 (7)
C368—N323—C372117 (2)N331—Zn48—I415112.3 (7)
C368—N323—Zn36121.1 (15)I415—Zn48—I416127.3 (5)
N330—C390—H390116.9N313—Zn43—I406110.8 (5)
C389—C390—N330126.1 (18)N313—Zn43—I405106.2 (5)
C389—C390—H390116.9N312—Zn43—N313102.3 (7)
C328—C327—C325120.7 (15)N312—Zn43—I406103.0 (6)
C331—C327—C325118.9 (17)N312—Zn43—I405110.9 (6)
C331—C327—C328120.4 (15)I406—Zn43—I405122.0 (4)
C315—C316—C308122.4 (15)N325—Zn36—I312115.3 (5)
C315—C316—C317119.8 (16)N325—Zn36—I311110.1 (5)
C317—C316—C308117.6 (14)N325—Zn36—I412107.6 (5)
C345—C349—H349120.5N325—Zn36—I411102.4 (5)
C348—C349—H349120.5N323—Zn36—N325103.4 (7)
C348—C349—C345119.0 (13)N323—Zn36—I312105.0 (5)
C392—C393—C396122.5 (17)N323—Zn36—I311104.8 (6)
C392—C393—C394117.0 (18)N323—Zn36—I412106.9 (5)
C392—C393—C494112 (2)N323—Zn36—I411110.5 (5)
C394—C393—C396117.2 (19)I312—Zn36—I311116.6 (3)
C494—C393—C396118 (2)I411—Zn36—I412124.1 (3)
C381—C385—H385120.6N317—Zn54—N324iii93.3 (9)
C384—C385—H385120.6N317—Zn54—I508116.5 (10)
C384—C385—C381118.9 (16)N317—Zn54—I50797.1 (12)
N306—C314—H314116.9N324iii—Zn54—I508127.6 (11)
N306—C314—C315126.2 (17)N324iii—Zn54—I50787.3 (10)
C315—C314—H314116.9I508—Zn54—I507126.4 (9)
C343—C345—C346120.3 (13)N311i—Zn51—I502123.1 (19)
C349—C345—C343122.9 (12)N311i—Zn51—I50185.8 (15)
C349—C345—C346116.7 (14)N301—Zn51—N311i89.8 (17)
N333—C396—C393115.7 (18)N301—Zn51—I502142 (2)
N332—C396—N333124.9 (17)N301—Zn51—I50183.8 (16)
N332—C396—C393119.4 (17)I502—Zn51—I501114.2 (19)
N318—C354—H354117.3C11A—C10A—C9A118.6 (16)
N318—C354—C353125.4 (16)C11A—C10A—H10A120.7
C353—C354—H354117.3C9A—C10A—H10A120.7
N310—C326—C334119.2 (15)N306—Zn52—N30784.5 (15)
N308—C326—N310122.8 (18)N306—Zn52—I503118.6 (14)
N308—C326—C334117.8 (14)N306—Zn52—I50491.8 (12)
C364—C363—C361120.2 (17)N307—Zn52—I503122.6 (14)
C367—C363—C361118 (2)N307—Zn52—I50499.8 (13)
C367—C363—C364121.5 (17)I503—Zn52—I504128 (2)
C385—C381—C379122.6 (16)N318—Zn55—N31990 (2)
C385—C381—C382115.8 (15)N318—Zn55—I509119 (2)
C382—C381—C379121.5 (15)N318—Zn55—I51091.3 (19)
Zn34viii—N324—Zn54viii30.2 (7)N319—Zn55—I509126 (2)
C365—N324—Zn34viii117.9 (17)N319—Zn55—I510101 (2)
C365—N324—C366120.8 (18)I509—Zn55—I510121 (3)
C365—N324—Zn44viii129.0 (19)C393—C494—H494120.7
C365—N324—Zn54viii148.0 (19)C495—C494—C393119 (3)
C366—N324—Zn34viii121.3 (16)C495—C494—H494120.7
C366—N324—Zn44viii110.2 (17)N331—C495—C494118 (3)
C366—N324—Zn54viii91.1 (16)N331—C495—H495120.8
C340—C339—C342123.7 (15)C494—C495—H495120.8
C340—C339—C338115.9 (15)C6B—C1B—H1B119.7
C338—C339—C342120.4 (14)C6B—C1B—C2B120.7 (18)
N329—C384—H384116.8C2B—C1B—H1B119.7
C385—C384—N329126.4 (16)C1B—C6B—H6B120.4
C385—C384—H384116.8C5B—C6B—C1B119.3 (18)
N322—C361—N321127.9 (15)C5B—C6B—H6B120.4
N322—C361—C363117.5 (17)C4B—C3B—H3B119.9
N321—C361—C363114.6 (18)C4B—C3B—C2B120.2 (18)
C356—C357—C360122.9 (14)C2B—C3B—H3B119.9
C356—C357—C358118.6 (18)C6B—C5B—C4B120.6 (17)
C358—C357—C360118.5 (18)C6B—C5B—C13B120 (3)
N328—C379—N327122.6 (15)C4B—C5B—C13B119 (3)
N328—C379—C381121.1 (16)C3B—C4B—C7B120 (2)
N327—C379—C381116.2 (16)C5B—C4B—C3B119.7 (18)
N326—C378—C375118.6 (13)C5B—C4B—C7B120 (2)
N327—C378—N326127.1 (16)C1B—C2B—H2B120.2
N327—C378—C375114.1 (15)C3B—C2B—C1B119.5 (18)
N316—C344—C352117.9 (14)C3B—C2B—H2B120.2
N314—C344—N316121.9 (14)C12B—C7B—C4B121 (2)
N314—C344—C352120.1 (14)C12B—C7B—C8B119 (2)
C352—C353—H353120.8C8B—C7B—C4B119 (2)
C354—C353—C352118.4 (14)C7B—C12B—C11B121 (2)
C354—C353—H353120.8O3B—C12B—C7B119 (3)
C374—C375—C378118.9 (14)O3B—C12B—C11B120 (3)
C376—C375—C378124.5 (17)C9B—C10B—H10B120.1
C376—C375—C374116.3 (18)C9B—C10B—C11B120 (3)
C371—C370—C362121.5 (17)C11B—C10B—H10B120.1
C371—C370—C369114 (2)C5B—C13B—H13C109.5
C369—C370—C362124.1 (18)C5B—C13B—H13D109.5
N334—C397—N333129 (2)H13C—C13B—H13D108.1
N334—C397—C399117.3 (18)O1B—C13B—C5B111 (3)
N333—C397—C399114 (2)O1B—C13B—H13C109.5
C313—C309—C307120.8 (14)O1B—C13B—H13D109.5
C313—C309—C310118.6 (15)C12B—O3B—C15B118 (6)
C310—C309—C307120.6 (13)C10B—C9B—H9B119.7
C400—C399—C397122.8 (17)C8B—C9B—C10B121 (2)
C403—C399—C397120 (2)C8B—C9B—H9B119.7
C403—C399—C400117.3 (19)C13B—O1B—H1BA109.5
N320—C362—N322124.9 (19)C12B—C11B—H11B120.2
N320—C362—C370117.9 (15)C10B—C11B—C12B120 (2)
N322—C362—C370116.9 (17)C10B—C11B—H11B120.2
C309—C313—H313120.8H80A—C802—H80B108.1
C309—C313—C312118.4 (17)C803—C802—H80A109.6
C312—C313—H313120.8C803—C802—H80B109.6
N317—C348—C349126.2 (15)C801—C802—H80A109.6
N317—C348—H348116.9C801—C802—H80B109.6
C349—C348—H348116.9C801—C802—C803110 (2)
C327—C328—H328120.3C802—C803—H80C109.4
C329—C328—C327119.3 (18)C802—C803—H80D109.4
C329—C328—H328120.3H80C—C803—H80D108.0
C316—C315—C314119.4 (17)C804—C803—C802111.1 (19)
C316—C315—H315120.3C804—C803—H80C109.4
C314—C315—H315120.3C804—C803—H80D109.4
N304—C308—N302122.7 (14)C803—C804—H80E109.5
N304—C308—C316120.9 (13)C803—C804—H80F109.5
N302—C308—C316116.4 (14)H80E—C804—H80F108.1
N325—C373—H373119.3C805—C804—C803110.9 (19)
N325—C373—C374121 (2)C805—C804—H80E109.5
C374—C373—H373119.3C805—C804—H80F109.5
C389—C388—C380121.1 (15)C804—C805—H80G109.3
C387—C388—C380120.2 (16)C804—C805—H80H109.3
C387—C388—C389118.7 (17)H80G—C805—H80H108.0
N328—C380—C388117.7 (14)C806—C805—C804111.6 (19)
N326—C380—N328124.5 (15)C806—C805—H80G109.3
N326—C380—C388117.7 (14)C806—C805—H80H109.3
N331—C391—H391118.7C805—C806—H80I109.3
N331—C391—C392122.6 (19)C805—C806—H80J109.3
C392—C391—H391118.7C805—C806—C801111.8 (19)
C393—C392—C391119.5 (18)H80I—C806—H80J107.9
C393—C392—H392120.3C801—C806—H80I109.3
C391—C392—H392120.3C801—C806—H80J109.3
C363—C364—H364120.5C802—C801—H80K109.4
C365—C364—C363119 (2)C802—C801—H80L109.4
C365—C364—H364120.5C806—C801—C802111.2 (19)
C327—C331—H331121.5C806—C801—H80K109.4
C327—C331—C330116.9 (19)C806—C801—H80L109.4
C330—C331—H331121.5H80K—C801—H80L108.0
C321—C320—H320120.8O3B—C15B—H15D109.5
C321—C320—C319118.4 (19)O3B—C15B—H15E109.5
C319—C320—H320120.8O3B—C15B—H15F109.5
N319—C355—H355118.6H15D—C15B—H15E109.5
N319—C355—C356123 (2)H15D—C15B—H15F109.5
C356—C355—H355118.6H15E—C15B—H15F109.5
N307—C319—C320123 (2)C9B—C8B—C7B120 (2)
N307—C319—H319118.3O2B—C8B—C7B113 (4)
C320—C319—H319118.3O2B—C8B—C9B127 (4)
N305—C312—C313120.7 (19)C8B—O2B—C14B119 (9)
N305—C312—H312119.6O2B—C14B—H14D109.5
C313—C312—H312119.6O2B—C14B—H14E109.5
N301—C305—H305118.1O2B—C14B—H14F109.5
C304—C305—N301124 (2)H14D—C14B—H14E109.5
C304—C305—H305118.1H14D—C14B—H14F109.5
C339—C340—H340120.7H14E—C14B—H14F109.5
C339—C340—C341118.5 (17)H81A—C810—H81B107.9
C341—C340—H340120.7C811—C810—H81A109.2
C316—C317—H317122.9C811—C810—H81B109.2
C316—C317—C318114.1 (16)C809—C810—H81A109.2
C318—C317—H317122.9C809—C810—H81B109.2
C309—C310—H310122.3C809—C810—C811112 (2)
C311—C310—C309115.3 (17)C810—C811—H81C109.5
C311—C310—H310122.3C810—C811—H81D109.5
C405—C406—C398124 (3)H81C—C811—H81D108.0
C405—C406—C407115 (3)C812—C811—C810110.9 (18)
C407—C406—C398121 (3)C812—C811—H81C109.5
N313—C341—C340122.1 (16)C812—C811—H81D109.5
N313—C341—H341119.0C811—C812—H81E109.3
C340—C341—H341119.0C811—C812—H81F109.3
C352—C351—H351122.1H81E—C812—H81F108.0
C352—C351—C350115.7 (17)C807—C812—C811111.6 (18)
C350—C351—H351122.1C807—C812—H81E109.3
C339—C338—H338118.9C807—C812—H81F109.3
C337—C338—C339122.2 (17)C812—C807—H80M109.1
C337—C338—H338118.9C812—C807—H80N109.1
C390—C389—C388118.0 (16)H80M—C807—H80N107.9
C390—C389—H389121.0C808—C807—C812112.4 (19)
C388—C389—H389121.0C808—C807—H80M109.1
N312—C332—H332116.6C808—C807—H80N109.1
N312—C332—C333127 (2)C807—C808—H80O109.0
C333—C332—H332116.6C807—C808—H80P109.0
N301—C301—H301118.1H80O—C808—H80P107.8
C302—C301—N301124 (2)C809—C808—C807112.9 (19)
C302—C301—H301118.1C809—C808—H80O109.0
N335—C401—H401116.2C809—C808—H80P109.0
N335—C401—C400128 (2)C810—C809—H80Q109.0
C400—C401—H401116.2C810—C809—H80R109.0
N311—C330—C331121.9 (18)C808—C809—C810112.9 (18)
N311—C330—H330119.0C808—C809—H80Q109.0
C331—C330—H330119.0C808—C809—H80R109.0
C301—C302—H302120.3H80Q—C809—H80R107.8
C301—C302—C303119 (2)H81G—C814—H81H108.0
C303—C302—H302120.3C813—C814—H81G109.3
N317—C347—H347118.3C813—C814—H81H109.3
C346—C347—N317123.5 (17)C815—C814—H81G109.3
C346—C347—H347118.3C815—C814—H81H109.3
C399—C400—H400121.6C815—C814—C813112 (2)
C401—C400—C399117 (2)C814—C813—H81I109.5
C401—C400—H400121.6C814—C813—H81J109.5
C345—C346—H346120.8C814—C813—C818111 (2)
C347—C346—C345118.4 (16)H81I—C813—H81J108.1
C347—C346—H346120.8C818—C813—H81I109.5
C388—C387—H387122.3C818—C813—H81J109.5
C386—C387—C388115.4 (17)C813—C818—H81K109.4
C386—C387—H387122.3C813—C818—H81L109.4
N313—C337—C338118.7 (19)H81K—C818—H81L108.0
N313—C337—H337120.6C817—C818—C813111 (2)
C338—C337—H337120.6C817—C818—H81K109.4
C334—C335—H335119.8C817—C818—H81L109.4
C336—C335—C334120.3 (19)C818—C817—H81M109.4
C336—C335—H335119.8C818—C817—H81N109.4
N318—C350—C351125.9 (15)H81M—C817—H81N108.0
N318—C350—H350117.0C816—C817—C818111 (2)
C351—C350—H350117.0C816—C817—H81M109.4
C334—C333—H333120.6C816—C817—H81N109.4
C332—C333—C334119 (2)C817—C816—H81O109.4
C332—C333—H333120.6C817—C816—H81P109.4
N305—C311—C310126.5 (19)C817—C816—C815111 (2)
N305—C311—H311116.7H81O—C816—H81P108.0
C310—C311—H311116.7C815—C816—H81O109.4
N311—C329—C328119 (2)C815—C816—H81P109.4
N311—C329—H329120.5C814—C815—C816111 (2)
C328—C329—H329120.5C814—C815—H81Q109.4
C306—C303—C302120.8 (18)C814—C815—H81R109.4
C304—C303—C306123.0 (17)C816—C815—H81Q109.4
C304—C303—C302116.1 (16)C816—C815—H81R109.4
C12A—O3A—C15A117 (3)H81Q—C815—H81R108.0
Zn35—N318—C354—C353176.5 (17)C355—N319—C359—C3585 (5)
Zn35—N318—C350—C351175 (2)C319—N307—C323—C3220 (5)
Zn35—N319—C355—C356176.6 (16)C312—N305—C311—C3108 (5)
Zn35—N319—C359—C358178 (3)C305—N301—C301—C30211 (4)
Zn38—N330—C390—C389177.9 (19)C340—C339—C338—C3375 (3)
Zn38—N330—C386—C387175 (2)C317—C316—C315—C3141 (3)
Zn38—N331—C391—C392178.0 (15)C317—C316—C308—N3045 (3)
Zn38—N331—C395—C394179 (2)C317—C316—C308—N302176.2 (18)
Zn33—N313—C341—C340174.0 (16)C310—C309—C313—C3127 (3)
Zn33—N313—C337—C338178.5 (18)C406—C405—C404—N3360 (5)
Zn33—N312—C332—C333176 (3)C341—N313—C337—C3384 (4)
Zn33—N312—C336—C335179 (2)C351—C352—C344—N316178.3 (17)
Zn31v—N311—C330—C331174.5 (15)C351—C352—C344—N3142 (3)
Zn31v—N311—C329—C328173.9 (13)C351—C352—C353—C3541 (3)
Zn31—N301—C305—C304174.0 (19)C338—C339—C340—C3419 (3)
Zn31—N301—C301—C302178 (2)C389—C388—C380—N3281 (3)
Zn32—N306—C314—C315177.3 (17)C389—C388—C380—N326175 (2)
Zn32—N306—C318—C317175 (2)C389—C388—C387—C3863 (3)
Zn32—N307—C319—C320178.7 (14)C332—N312—C336—C3352 (4)
Zn32—N307—C323—C322177 (3)C301—N301—C305—C3044 (4)
Zn37—N329—C384—C385169.5 (18)C301—C302—C303—C306175 (3)
Zn37—N329—C383—C382171 (3)C301—C302—C303—C3045 (4)
Zn37vii—N335—C401—C400168.3 (19)C401—N335—C402—C40310 (4)
Zn37vii—N335—C402—C403172.1 (18)C330—N311—C329—C3287 (3)
Zn34—N317—C348—C349164.8 (17)C302—C303—C304—C3051 (4)
Zn34—N317—C347—C346172 (3)C347—N317—C348—C3496 (4)
Zn34viii—N324—C365—C364173.3 (13)C400—C399—C403—C4022 (3)
Zn34viii—N324—C366—C367174.0 (19)C387—C388—C380—N328179 (2)
Zn39vi—N305—C312—C313172.0 (17)C387—C388—C380—N3263 (3)
Zn39vi—N305—C311—C310176 (2)C387—C388—C389—C3906 (3)
N316—C343—C345—C3496 (3)C337—N313—C341—C3400 (3)
N316—C343—C345—C346172.4 (18)C335—C334—C326—N31014 (3)
N304—C307—C309—C31311 (3)C335—C334—C326—N308162.7 (19)
N304—C307—C309—C310169.3 (19)C335—C334—C333—C3322 (4)
N318—C354—C353—C3521 (3)C350—N318—C354—C3534 (3)
N310—C325—C327—C328168.4 (16)C333—C334—C326—N310165 (2)
N310—C325—C327—C33111 (2)C333—C334—C326—N30819 (3)
N330—C390—C389—C3881 (4)C333—C334—C335—C3361 (4)
N302—C306—C303—C302177 (2)C311—N305—C312—C3132 (4)
N302—C306—C303—C3043 (3)C329—N311—C330—C3317 (3)
N312—C332—C333—C3343 (6)O3A—C12A—C11A—C10A180 (3)
N334—C397—C399—C400178.7 (17)C356—C357—C358—C3595 (4)
N334—C397—C399—C4031 (3)C336—N312—C332—C3331 (5)
N315—C343—C345—C349177.5 (17)C383—N329—C384—C3857 (4)
N315—C343—C345—C3464 (3)C374—C375—C376—C37710 (4)
N315—C342—C339—C340175 (2)C386—N330—C390—C3895 (3)
N315—C342—C339—C3385 (3)C398—N334—C397—N3338 (3)
N320—C360—C357—C356159.8 (18)C398—N334—C397—C399177.0 (17)
N320—C360—C357—C35822 (3)C398—N332—C396—N3331 (3)
N308—C324—C321—C320156.9 (17)C398—N332—C396—C393176.7 (17)
N308—C324—C321—C32226 (3)C398—C406—C405—C404180 (2)
N326—C378—C375—C374171.9 (19)C398—C406—C407—C408179 (3)
N326—C378—C375—C3761 (3)C382—C381—C379—N328167 (2)
N317—C347—C346—C34512 (5)C382—C381—C379—N32711 (3)
N333—C397—C399—C4006 (2)C402—N335—C401—C40014 (4)
N333—C397—C399—C403174.6 (17)C371—C370—C362—N320164 (2)
N306—C314—C315—C3162 (3)C371—C370—C362—N32210 (3)
C343—N316—C344—N3147 (3)C371—C370—C369—C3683 (5)
C343—N316—C344—C352177.0 (16)C403—C399—C400—C4011 (3)
C343—N315—C342—N3149 (3)C365—N324—C366—C3674 (4)
C343—N315—C342—C339172.4 (16)C405—C406—C398—N334160 (3)
C343—C345—C346—C347175 (2)C405—C406—C398—N33221 (4)
N303—C307—C309—C313168.7 (19)C405—C406—C407—C4080 (4)
N303—C307—C309—C31011 (3)C405—C404—N336—Zn39180 (2)
N303—C306—C303—C3021 (3)C405—C404—N336—C4082 (4)
N303—C306—C303—C304179 (2)C405—C404—N336—Zn49169 (2)
N309—C325—C327—C32814 (2)C318—N306—C314—C3157 (3)
N309—C325—C327—C331166.8 (16)C376—C375—C374—C3736 (4)
N309—C324—C321—C32026 (2)O2A—C8A—C9A—C10A177 (3)
N309—C324—C321—C322151 (2)C372—N323—C368—C3697 (5)
N314—C342—C339—C3406 (3)C358—C357—C356—C3551 (3)
N314—C342—C339—C338173.4 (19)C323—N307—C319—C3204 (3)
N307—C323—C322—C3214 (5)C322—C321—C320—C3190 (3)
N321—C360—C357—C35619 (3)C369—C370—C362—N32019 (3)
N321—C360—C357—C358159 (2)C369—C370—C362—N322167 (2)
N325—C373—C374—C3753 (4)C369—C370—C371—C3723 (4)
N329—C383—C382—C3818 (5)C3A—C4A—C5A—C6A1 (5)
C307—N304—C308—N3021 (3)C3A—C4A—C5A—C13A176 (3)
C307—N304—C308—C316179.2 (17)C3A—C2A—C1A—C6A2 (4)
C307—N303—C306—N3023 (3)C367—C363—C361—N32213 (2)
C307—N303—C306—C303173.6 (18)C367—C363—C361—N321166.4 (17)
C307—C309—C313—C312172.4 (19)C367—C363—C364—C3651 (3)
C307—C309—C310—C311177 (2)C377—N325—C373—C3747 (4)
C325—N310—C326—N3084 (2)C366—N324—C365—C3645 (3)
C325—N310—C326—C334179.9 (15)C359—N319—C355—C3560 (3)
C325—N309—C324—N3083 (2)C7A—C4A—C5A—C6A178 (3)
C325—N309—C324—C321173.6 (13)C7A—C4A—C5A—C13A7 (5)
C325—C327—C328—C329178.3 (16)C7A—C8A—C9A—C10A1 (6)
C325—C327—C331—C330177.6 (16)C7A—C12A—C11A—C10A2 (6)
N319—C355—C356—C3572 (3)C368—N323—C372—C3717 (5)
N327—C378—C375—C37411 (3)C394—C393—C396—N333166 (2)
N327—C378—C375—C376176 (2)C394—C393—C396—N33216 (3)
C360—N320—C362—N3224 (3)C394—C393—C392—C39123 (3)
C360—N320—C362—C370177.7 (16)C4A—C3A—C2A—C1A1 (4)
C360—N321—C361—N3227 (2)C4A—C7A—C8A—O2A1 (4)
C360—N321—C361—C363172.8 (14)C4A—C7A—C8A—C9A179 (3)
C360—C357—C356—C355178.9 (18)C4A—C7A—C12A—O3A0 (4)
C360—C357—C358—C359177 (3)C4A—C7A—C12A—C11A178 (3)
C324—N308—C326—N3101 (2)C4A—C5A—C6A—C1A1 (5)
C324—N308—C326—C334177.0 (15)C4A—C5A—C13A—O1A163 (3)
C324—N309—C325—N3107 (2)C2A—C3A—C4A—C7A177 (2)
C324—N309—C325—C327176.0 (14)C2A—C3A—C4A—C5A0 (5)
C324—C321—C320—C319177.3 (16)C2A—C1A—C6A—C5A1 (5)
C324—C321—C322—C323179 (3)C407—C406—C398—N33421 (3)
C342—N315—C343—N3164 (3)C407—C406—C398—N332158 (2)
C342—N315—C343—C345173.0 (16)C407—C406—C405—C4041 (5)
C342—N314—C344—N3162 (3)C407—C408—N336—Zn39179 (3)
C342—N314—C344—C352178.3 (17)C407—C408—N336—C4043 (5)
C342—C339—C340—C341171.5 (19)C407—C408—N336—Zn49163 (2)
C342—C339—C338—C337176 (2)C395—N331—C391—C39215 (3)
N301—C305—C304—C3032 (4)C8A—C7A—C4A—C3A74 (4)
N301—C301—C302—C30312 (5)C8A—C7A—C4A—C5A109 (4)
N335—C401—C400—C39910 (4)C8A—C7A—C12A—O3A179 (3)
N335—C402—C403—C3993 (4)C8A—C7A—C12A—C11A3 (5)
C306—N302—C308—N3045 (3)C8A—C9A—C10A—C11A2 (6)
C306—N302—C308—C316176.6 (16)C12A—C7A—C4A—C3A107 (4)
C306—N303—C307—N3048 (3)C12A—C7A—C4A—C5A71 (4)
C306—N303—C307—C309172.0 (16)C12A—C7A—C8A—O2A179 (3)
C306—C303—C304—C305179 (2)C12A—C7A—C8A—C9A1 (5)
C321—C320—C319—N3074 (3)C12A—C11A—C10A—C9A1 (6)
C352—C351—C350—N3184 (4)C6A—C5A—C13A—O1A12 (5)
N331—C391—C392—C3933 (3)C15A—O3A—C12A—C7A177 (3)
C334—C335—C336—N3123 (4)C15A—O3A—C12A—C11A1 (5)
C390—N330—C386—C3879 (4)C13A—C5A—C6A—C1A175 (3)
C327—C328—C329—N3113 (3)C14A—O2A—C8A—C7A172 (3)
C327—C331—C330—N3111 (3)C14A—O2A—C8A—C9A10 (5)
C316—C317—C318—N3066 (4)Zn49vi—N305—C312—C313176.4 (18)
C349—C345—C346—C3477 (3)Zn49vi—N305—C311—C310171 (3)
C393—C394—C395—N3317 (4)N336—C408—C407—C4062 (5)
C393—C494—C495—N33118 (7)Zn45—N318—C354—C353174.9 (17)
C385—C381—C379—N3289 (3)Zn45—N318—C350—C351173 (2)
C385—C381—C379—N327173 (2)Zn45—N319—C355—C356178.2 (16)
C385—C381—C382—C3837 (4)Zn45—N319—C359—C358177 (3)
C314—N306—C318—C3179 (4)Zn44—N317—C348—C349179.7 (18)
C345—C349—C348—N3172 (3)Zn44—N317—C347—C346175 (3)
C396—N333—C397—N33410 (3)Zn44viii—N324—C365—C364175.1 (14)
C396—N333—C397—C399175.3 (14)Zn44viii—N324—C366—C367176 (2)
C396—N332—C398—N3341 (3)Zn42—N306—C314—C315171.5 (16)
C396—N332—C398—C406178.5 (18)Zn42—N306—C318—C317170 (2)
C396—C393—C392—C391177.6 (18)Zn42—N307—C319—C320179.8 (15)
C396—C393—C394—C395175 (2)Zn42—N307—C323—C322176 (3)
C396—C393—C494—C495172 (4)Zn47—N329—C384—C385177.1 (19)
C354—N318—C350—C3516 (4)Zn47—N329—C383—C382176 (3)
C326—N310—C325—N3097 (2)Zn47vii—N335—C401—C400167.5 (19)
C326—N310—C325—C327175.7 (14)Zn47vii—N335—C402—C403171 (2)
C326—N308—C324—N3091 (3)Zn41v—N311—C330—C331175.0 (15)
C326—N308—C324—C321176.2 (15)Zn41v—N311—C329—C328174.3 (13)
C326—C334—C335—C336178 (2)Zn41—N301—C305—C304168 (2)
C326—C334—C333—C332180 (3)Zn41—N301—C301—C302175 (2)
C363—C364—C365—N3243 (3)Zn48—N330—C390—C389171.4 (19)
C363—C367—C366—N3241 (4)Zn48—N330—C386—C387168 (2)
C381—C385—C384—N3297 (4)Zn48—N331—C391—C392176.9 (16)
C339—C340—C341—N3137 (3)Zn48—N331—C495—C494177 (4)
C339—C338—C337—N3132 (4)Zn43—N313—C341—C340173.5 (16)
C384—N329—C383—C3828 (5)Zn43—N313—C337—C338178.5 (19)
C384—C385—C381—C379177 (2)Zn43—N312—C332—C333174 (3)
C384—C385—C381—C3826 (3)Zn43—N312—C336—C335177 (2)
C361—N322—C362—N3204 (2)Zn36—N325—C373—C374178.5 (19)
C361—N322—C362—C370177.2 (16)Zn36—N325—C377—C376175.9 (19)
C361—N321—C360—N3208 (3)Zn36—N323—C372—C371173 (2)
C361—N321—C360—C357173.1 (14)Zn36—N323—C368—C369174 (3)
C361—C363—C364—C365179.8 (16)Zn54—N317—C348—C349159 (2)
C361—C363—C367—C366179.3 (18)Zn54—N317—C347—C346153 (2)
C357—C358—C359—N3198 (5)Zn54viii—N324—C365—C364170.8 (18)
C379—N328—C380—N3269 (3)Zn54viii—N324—C366—C367174 (2)
C379—N328—C380—C388175.3 (18)Zn51v—N311—C330—C331175 (2)
C379—N327—C378—N3266 (3)Zn51v—N311—C329—C328176 (2)
C379—N327—C378—C375171.0 (18)Zn51—N301—C305—C304163 (2)
C379—C381—C382—C383177 (3)Zn51—N301—C301—C302151 (3)
C378—N326—C380—N3287 (3)Zn52—N306—C314—C315152 (2)
C378—N326—C380—C388177.6 (18)Zn52—N306—C318—C317156 (2)
C378—N327—C379—N3283 (3)Zn52—N307—C319—C320178.7 (19)
C378—N327—C379—C381174.4 (18)Zn52—N307—C323—C322172 (3)
C378—C375—C374—C373179 (2)Zn55—N318—C354—C353157 (2)
C378—C375—C376—C377176 (2)Zn55—N318—C350—C351160 (3)
C344—N316—C343—N3154 (3)Zn55—N319—C355—C356179 (2)
C344—N316—C343—C345179.8 (15)Zn55—N319—C359—C358174 (3)
C344—N314—C342—N3156 (3)C494—C393—C396—N333141 (3)
C344—N314—C342—C339175.2 (17)C494—C393—C396—N33237 (4)
C344—C352—C353—C354178.6 (18)C494—C393—C392—C39127 (3)
C344—C352—C351—C350176.9 (19)C495—N331—C391—C39240 (3)
C353—C352—C344—N3161 (3)C1B—C6B—C5B—C4B1 (3)
C353—C352—C344—N314175.4 (18)C1B—C6B—C5B—C13B172 (5)
C353—C352—C351—C3500 (3)C6B—C1B—C2B—C3B0 (3)
C375—C376—C377—N3257 (4)C6B—C5B—C4B—C3B2 (4)
C370—C371—C372—N3236 (5)C6B—C5B—C4B—C7B179 (4)
C370—C369—C368—N3235 (6)C6B—C5B—C13B—O1B62 (9)
C397—N334—C398—N3322 (3)C3B—C4B—C7B—C12B110 (4)
C397—N334—C398—C406178 (2)C3B—C4B—C7B—C8B66 (4)
C397—N333—C396—N3326 (2)C5B—C4B—C7B—C12B70 (5)
C397—N333—C396—C393172.5 (15)C5B—C4B—C7B—C8B113 (4)
C397—C399—C400—C401178.3 (18)C4B—C3B—C2B—C1B1 (3)
C397—C399—C403—C402178.8 (18)C4B—C5B—C13B—O1B127 (7)
C309—C313—C312—N3055 (3)C4B—C7B—C12B—O3B3 (5)
C309—C310—C311—N3055 (4)C4B—C7B—C12B—C11B177 (4)
C362—N320—C360—N3217 (3)C4B—C7B—C8B—C9B176 (4)
C362—N320—C360—C357174.2 (15)C4B—C7B—C8B—O2B4 (5)
C362—N322—C361—N3216 (2)C2B—C1B—C6B—C5B1 (2)
C362—N322—C361—C363174.6 (14)C2B—C3B—C4B—C5B1 (3)
C362—C370—C371—C372180 (3)C2B—C3B—C4B—C7B179 (4)
C362—C370—C369—C368179 (3)C7B—C12B—O3B—C15B163 (6)
C313—C309—C310—C3113 (3)C7B—C12B—C11B—C10B1 (3)
C348—N317—C347—C34611 (4)C7B—C8B—O2B—C14B170 (9)
C348—C349—C345—C343179.7 (18)C12B—C7B—C8B—C9B1 (3)
C348—C349—C345—C3462 (3)C12B—C7B—C8B—O2B179 (3)
C328—C327—C331—C3304 (3)C10B—C9B—C8B—C7B1 (4)
C315—C316—C308—N304170.7 (19)C10B—C9B—C8B—O2B179 (3)
C315—C316—C308—N3028 (3)C13B—C5B—C4B—C3B173 (5)
C315—C316—C317—C3180 (3)C13B—C5B—C4B—C7B8 (6)
C308—N304—C307—N3036 (3)O3B—C12B—C11B—C10B178 (4)
C308—N304—C307—C309173.7 (17)C9B—C10B—C11B—C12B0 (3)
C308—N302—C306—N3033 (3)C9B—C8B—O2B—C14B10 (10)
C308—N302—C306—C303179.5 (17)C11B—C12B—O3B—C15B17 (7)
C308—C316—C315—C314177.2 (18)C11B—C10B—C9B—C8B1 (4)
C308—C316—C317—C318176 (2)C802—C803—C804—C80557 (5)
C373—N325—C377—C3762 (4)C803—C802—C801—C80656 (5)
C388—C387—C386—N3305 (4)C803—C804—C805—C80655 (4)
C380—N328—C379—N3274 (3)C804—C805—C806—C80154 (4)
C380—N328—C379—C381179.2 (18)C805—C806—C801—C80255 (4)
C380—N326—C378—N3271 (3)C801—C802—C803—C80457 (5)
C380—N326—C378—C375175.3 (18)C8B—C7B—C12B—O3B179 (3)
C380—C388—C389—C390177 (2)C8B—C7B—C12B—C11B0 (2)
C380—C388—C387—C386180 (2)C810—C811—C812—C80756 (4)
C391—N331—C395—C39413 (4)C811—C810—C809—C80852 (5)
C391—N331—C495—C49446 (5)C811—C812—C807—C80854 (4)
C392—C393—C396—N3337 (3)C812—C807—C808—C80951 (5)
C392—C393—C396—N332174.6 (18)C807—C808—C809—C81049 (5)
C392—C393—C394—C39525 (4)C809—C810—C811—C81255 (4)
C392—C393—C494—C49520 (6)C814—C813—C818—C81756 (5)
C364—C363—C361—N322165.9 (15)C813—C814—C815—C81655 (5)
C364—C363—C361—N32114 (2)C813—C818—C817—C81657 (5)
C364—C363—C367—C3661 (3)C818—C817—C816—C81556 (5)
C331—C327—C328—C3293 (3)C817—C816—C815—C81455 (5)
C320—C321—C322—C3234 (4)C815—C814—C813—C81856 (5)
Symmetry codes: (i) x, y+2, z+1/2; (ii) x, y, z+1/2; (iii) x, y+1, z+1/2; (iv) x1/2, y3/2, z1; (v) x, y+2, z1/2; (vi) x+1/2, y+3/2, z+1; (vii) x, y, z1/2; (viii) x, y+1, z1/2.
catena-[bis(mu-2,4,6-tri(pyridin-4-yl)-1,3,5-triazine)-hexaiodo-tri-zinc (4_5_48a) top
Crystal data top
C36H24I6N12Zn3F(000) = 5856
Mr = 1582.18Dx = 1.419 Mg m3
Monoclinic, C2/cCu Kα radiation, λ = 1.54184 Å
a = 34.0757 (18) ÅCell parameters from 6944 reflections
b = 15.0947 (6) Åθ = 2.7–68.3°
c = 29.186 (2) ŵ = 20.98 mm1
β = 99.380 (6)°T = 100 K
V = 14811.6 (15) Å3Block, colourless
Z = 80.21 × 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 HF7602 reflections with I > 2σ(I)
Varimax focusing mirrors monochromatorRint = 0.050
Detector resolution: 10 pixels mm-1θmax = 68.3°, θmin = 2.6°
profile data from ω–scansh = 3140
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 = 1814
Tmin = 0.121, Tmax = 0.429l = 3435
41560 measured reflections
Refinement top
Refinement on F2Primary atom site location: dual
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.092H-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 reflectionsΔρmax = 1.38 e Å3
494 parametersΔρmin = 0.73 e Å3
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
xyzUiso*/UeqOcc. (<1)
I3060.61977 (18)0.2671 (3)0.5557 (2)0.132 (2)0.5093
I3050.52667 (10)0.3334 (3)0.64545 (14)0.0962 (9)0.5093
I3020.8837 (3)0.2614 (3)0.9236 (4)0.221 (4)0.4796
Zn330.58012 (17)0.3706 (3)0.5979 (2)0.105 (4)0.5093
I3030.73144 (9)1.22728 (11)0.79875 (11)0.1373 (10)0.597 (5)
I3040.62739 (9)1.15139 (10)0.69131 (7)0.1360 (9)0.597 (5)
I3010.84178 (18)0.4198 (3)1.0339 (3)0.216 (3)0.4796
Zn310.8683 (3)0.4055 (6)0.9568 (4)0.190 (6)0.4796
Zn320.66963 (12)1.13506 (18)0.77094 (14)0.1069 (11)0.597 (5)
N3110.4122 (5)1.0122 (8)0.4659 (8)0.158 (8)
N3080.5645 (4)0.7197 (6)0.4401 (4)0.107 (3)
N3060.6208 (3)0.4457 (6)0.6425 (5)0.127 (2)
N3030.7312 (3)0.6871 (5)0.8196 (4)0.1056 (16)
N3020.7179 (3)0.5509 (5)0.7818 (4)0.1056 (16)
N3070.5583 (3)0.4734 (5)0.5511 (4)0.090 (3)
N3090.5125 (3)0.7627 (5)0.4794 (4)0.101 (3)
N3040.6812 (3)0.6770 (5)0.7531 (4)0.1056 (16)
N3100.5312 (3)0.8546 (6)0.4194 (4)0.109 (4)
C3200.5227 (4)0.6058 (6)0.5312 (5)0.096 (4)
H3200.5023960.6456830.5368640.115*
C3210.5447 (3)0.6227 (7)0.4985 (5)0.088 (3)
C3240.5398 (4)0.7069 (8)0.4707 (5)0.103 (4)
C3250.5087 (3)0.8367 (6)0.4513 (5)0.098 (4)
C3260.5581 (4)0.7944 (7)0.4164 (5)0.107 (4)
C3270.4755 (4)0.8997 (7)0.4594 (7)0.124 (6)
C3190.5301 (3)0.5284 (7)0.5569 (4)0.094 (3)
H3190.5139310.5149800.5796120.113*
C3080.6905 (3)0.5924 (6)0.7509 (5)0.1056 (16)
N3120.6368 (6)0.8449 (8)0.3216 (5)0.149 (6)
C3070.7044 (3)0.7238 (6)0.7868 (5)0.1056 (16)
C3160.6669 (4)0.5399 (7)0.7139 (6)0.127 (2)
C3060.7370 (3)0.6007 (6)0.8160 (5)0.1056 (16)
N3050.6865 (5)1.0009 (7)0.7821 (5)0.140 (2)
C3280.4596 (5)0.9040 (9)0.4981 (7)0.130 (6)
H3280.4688840.8673040.5240910.156*
C3220.5743 (4)0.5652 (7)0.4892 (5)0.104 (4)
H3220.5896200.5766450.4654430.124*
N3010.8227 (3)0.4710 (6)0.9132 (5)0.145 (3)
C3340.5845 (5)0.8131 (8)0.3835 (6)0.111 (4)
C3020.7900 (4)0.6015 (7)0.8858 (6)0.145 (3)
H3020.7871770.6639130.8881010.174*
C3290.4293 (4)0.9633 (8)0.4990 (6)0.130 (6)
H3290.4198580.9687680.5277790.156*
C3030.7665 (4)0.5552 (7)0.8497 (6)0.145 (3)
C3010.8169 (4)0.5583 (7)0.9174 (6)0.145 (3)
H3010.8316010.5899580.9426350.174*
C3090.6988 (6)0.8222 (8)0.7870 (7)0.140 (2)
C3230.5799 (4)0.4893 (8)0.5171 (6)0.109 (4)
H3230.5996070.4475440.5118730.131*
C3040.7719 (4)0.4637 (7)0.8484 (6)0.145 (3)
H3040.7556330.4284210.8259270.174*
C3100.7179 (6)0.8754 (8)0.8191 (7)0.140 (2)
H3100.7355870.8520820.8448330.168*
C3140.6481 (4)0.4072 (7)0.6710 (5)0.127 (2)
H3140.6517610.3452740.6675080.153*
C3150.6735 (4)0.4518 (7)0.7080 (5)0.127 (2)
H3150.6940770.4212050.7275230.153*
C3110.7116 (6)0.9664 (9)0.8143 (7)0.140 (2)
H3110.7269081.0047690.8360710.168*
C3170.6411 (4)0.5831 (7)0.6795 (5)0.127 (2)
H3170.6390460.6458740.6790400.153*
C3120.6643 (6)0.9452 (8)0.7493 (6)0.140 (2)
H3120.6443890.9686830.7258160.168*
C3330.6190 (7)0.7614 (12)0.3854 (8)0.153 (7)
H3330.6248580.7155570.4077540.183*
C3050.8003 (4)0.4263 (7)0.8794 (6)0.145 (3)
H3050.8047180.3644320.8771740.174*
C3320.6449 (9)0.7796 (11)0.3527 (9)0.177 (9)
H3320.6682560.7450110.3531450.213*
C3310.4635 (6)0.9558 (15)0.4203 (9)0.173 (9)
H3310.4759320.9583290.3934070.208*
C3180.6179 (4)0.5305 (7)0.6448 (6)0.127 (2)
H3180.5991090.5595670.6220750.153*
C3360.6037 (9)0.8951 (13)0.3214 (9)0.168 (8)
H3360.5993000.9437960.3005550.201*
C3130.6717 (6)0.8586 (8)0.7518 (7)0.140 (2)
H3130.6579790.8207280.7286280.168*
C3350.5768 (7)0.8788 (14)0.3494 (8)0.168 (8)
H3350.5527040.9117080.3460680.201*
C3300.4288 (7)1.0095 (14)0.4280 (11)0.179 (12)
H3300.4171161.0459680.4029640.214*
I4050.5237 (2)0.3448 (5)0.6420 (2)0.168 (3)0.4192
Zn430.57986 (19)0.3728 (4)0.5968 (2)0.080 (3)0.4192
I4060.61599 (16)0.2585 (3)0.5550 (2)0.0981 (16)0.4192
I4020.8715 (3)0.2624 (5)0.9434 (5)0.266 (7)0.4918
Zn410.8591 (3)0.4156 (7)0.9710 (4)0.144 (3)0.4918
I4010.83573 (14)0.4674 (4)1.0475 (2)0.183 (2)0.4918
I5020.9093 (8)0.2685 (16)0.8914 (8)0.080*0.0286
Zn510.8845 (17)0.381 (4)0.9428 (15)0.080*0.0286
I5010.8511 (7)0.3664 (18)1.0132 (8)0.080*0.0286
I4030.7583 (2)1.2091 (2)0.8335 (3)0.210 (4)0.403 (5)
Zn420.6948 (3)1.1416 (3)0.7898 (3)0.153 (3)0.403 (5)
I4040.6646 (4)1.1859 (4)0.7085 (2)0.268 (6)0.403 (5)
I5060.6026 (3)0.2567 (7)0.5853 (4)0.080*0.0714
Zn530.5660 (6)0.3847 (18)0.6187 (8)0.080*0.0714
I5050.5122 (4)0.3327 (9)0.6647 (4)0.080*0.0714
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
I3060.159 (4)0.0575 (19)0.158 (3)0.0216 (19)0.034 (3)0.0127 (17)
I3050.0859 (13)0.1054 (17)0.0927 (17)0.0141 (12)0.0005 (12)0.0165 (13)
I3020.166 (4)0.0420 (13)0.381 (10)0.0027 (13)0.180 (5)0.016 (2)
Zn330.101 (5)0.036 (3)0.145 (7)0.002 (2)0.074 (4)0.006 (2)
I3030.1468 (17)0.0604 (8)0.200 (2)0.0203 (8)0.0135 (15)0.0381 (10)
I3040.198 (2)0.0642 (8)0.1282 (13)0.0141 (9)0.0273 (13)0.0153 (7)
I3010.172 (4)0.148 (3)0.277 (6)0.037 (3)0.115 (4)0.084 (4)
Zn310.131 (7)0.060 (3)0.313 (12)0.020 (3)0.159 (8)0.046 (5)
Zn320.132 (3)0.0409 (12)0.134 (2)0.0076 (13)0.0188 (19)0.0040 (12)
N3110.124 (11)0.070 (6)0.234 (18)0.009 (6)0.110 (12)0.005 (9)
N3080.111 (7)0.069 (5)0.121 (8)0.009 (5)0.039 (7)0.001 (5)
N3060.122 (3)0.056 (2)0.168 (5)0.003 (2)0.084 (3)0.004 (2)
N3030.091 (2)0.0495 (17)0.151 (4)0.0076 (15)0.058 (2)0.0084 (19)
N3020.091 (2)0.0495 (17)0.151 (4)0.0076 (15)0.058 (2)0.0084 (19)
N3070.086 (5)0.064 (4)0.105 (6)0.016 (4)0.035 (5)0.007 (4)
N3090.089 (5)0.067 (5)0.123 (7)0.001 (4)0.058 (5)0.000 (4)
N3040.091 (2)0.0495 (17)0.151 (4)0.0076 (15)0.058 (2)0.0084 (19)
N3100.105 (7)0.061 (5)0.135 (8)0.012 (5)0.058 (7)0.007 (5)
C3200.089 (7)0.057 (5)0.122 (9)0.012 (5)0.041 (7)0.002 (5)
C3210.077 (6)0.065 (5)0.109 (8)0.003 (4)0.022 (6)0.002 (5)
C3240.100 (8)0.068 (6)0.125 (10)0.006 (6)0.033 (8)0.001 (6)
C3250.077 (6)0.052 (5)0.142 (10)0.009 (4)0.055 (7)0.010 (5)
C3260.123 (9)0.060 (6)0.118 (9)0.005 (6)0.040 (8)0.005 (6)
C3270.103 (8)0.055 (5)0.178 (14)0.015 (5)0.088 (10)0.010 (7)
C3190.085 (6)0.072 (6)0.110 (7)0.011 (5)0.035 (6)0.002 (5)
C3080.091 (2)0.0495 (17)0.151 (4)0.0076 (15)0.058 (2)0.0084 (19)
N3120.232 (17)0.064 (7)0.137 (10)0.044 (9)0.007 (11)0.012 (6)
C3070.091 (2)0.0495 (17)0.151 (4)0.0076 (15)0.058 (2)0.0084 (19)
C3160.122 (3)0.056 (2)0.168 (5)0.003 (2)0.084 (3)0.004 (2)
C3060.091 (2)0.0495 (17)0.151 (4)0.0076 (15)0.058 (2)0.0084 (19)
N3050.178 (6)0.060 (3)0.161 (5)0.013 (3)0.036 (4)0.003 (3)
C3280.132 (11)0.082 (8)0.148 (13)0.032 (7)0.062 (10)0.024 (8)
C3220.101 (7)0.063 (6)0.141 (10)0.012 (5)0.003 (7)0.017 (6)
N3010.121 (4)0.056 (2)0.212 (6)0.017 (2)0.109 (4)0.018 (3)
C3340.124 (10)0.059 (6)0.135 (11)0.000 (6)0.027 (9)0.006 (6)
C3020.121 (4)0.056 (2)0.212 (6)0.017 (2)0.109 (4)0.018 (3)
C3290.111 (8)0.071 (6)0.172 (12)0.014 (6)0.086 (9)0.029 (7)
C3030.121 (4)0.056 (2)0.212 (6)0.017 (2)0.109 (4)0.018 (3)
C3010.121 (4)0.056 (2)0.212 (6)0.017 (2)0.109 (4)0.018 (3)
C3090.178 (6)0.060 (3)0.161 (5)0.013 (3)0.036 (4)0.003 (3)
C3230.096 (8)0.067 (6)0.156 (12)0.017 (5)0.002 (8)0.019 (7)
C3040.121 (4)0.056 (2)0.212 (6)0.017 (2)0.109 (4)0.018 (3)
C3100.178 (6)0.060 (3)0.161 (5)0.013 (3)0.036 (4)0.003 (3)
C3140.122 (3)0.056 (2)0.168 (5)0.003 (2)0.084 (3)0.004 (2)
C3150.122 (3)0.056 (2)0.168 (5)0.003 (2)0.084 (3)0.004 (2)
C3110.178 (6)0.060 (3)0.161 (5)0.013 (3)0.036 (4)0.003 (3)
C3170.122 (3)0.056 (2)0.168 (5)0.003 (2)0.084 (3)0.004 (2)
C3120.178 (6)0.060 (3)0.161 (5)0.013 (3)0.036 (4)0.003 (3)
C3330.20 (2)0.108 (12)0.152 (15)0.022 (12)0.032 (15)0.007 (10)
C3050.121 (4)0.056 (2)0.212 (6)0.017 (2)0.109 (4)0.018 (3)
C3320.26 (3)0.077 (9)0.20 (2)0.043 (12)0.07 (2)0.026 (11)
C3310.129 (12)0.167 (17)0.201 (19)0.022 (11)0.041 (13)0.082 (15)
C3180.122 (3)0.056 (2)0.168 (5)0.003 (2)0.084 (3)0.004 (2)
C3360.24 (3)0.083 (11)0.170 (18)0.026 (14)0.010 (18)0.006 (11)
C3130.178 (6)0.060 (3)0.161 (5)0.013 (3)0.036 (4)0.003 (3)
C3350.165 (16)0.144 (16)0.182 (18)0.026 (12)0.011 (15)0.085 (15)
C3300.138 (16)0.113 (13)0.24 (3)0.023 (11)0.090 (17)0.073 (16)
I4050.180 (5)0.153 (4)0.138 (4)0.084 (3)0.069 (3)0.045 (3)
Zn430.077 (5)0.078 (6)0.082 (4)0.007 (3)0.003 (3)0.009 (3)
I4060.0908 (18)0.0478 (16)0.149 (3)0.0070 (12)0.0000 (18)0.0221 (15)
I4020.209 (7)0.095 (3)0.404 (12)0.012 (3)0.217 (8)0.044 (3)
Zn410.091 (4)0.110 (6)0.200 (6)0.032 (3)0.069 (3)0.062 (4)
I4010.124 (2)0.188 (4)0.215 (4)0.022 (3)0.038 (2)0.100 (4)
I4030.234 (6)0.0792 (19)0.333 (9)0.041 (3)0.089 (6)0.068 (3)
Zn420.242 (10)0.055 (2)0.168 (6)0.023 (4)0.052 (6)0.007 (3)
I4040.493 (15)0.147 (4)0.185 (4)0.167 (7)0.118 (7)0.083 (4)
Geometric parameters (Å, º) top
I306—Zn332.515 (7)N305—Zn422.151 (12)
I305—Zn332.527 (8)C328—H3280.9500
I302—Zn312.473 (10)C328—C3291.37 (2)
Zn33—N3062.077 (10)C322—H3220.9500
Zn33—N3072.118 (10)C322—C3231.401 (18)
I303—Zn322.545 (4)N301—C3011.341 (16)
I304—Zn322.539 (4)N301—C3051.329 (15)
I301—Zn312.567 (14)N301—Zn412.098 (12)
Zn31—N311i1.930 (18)N301—Zn512.53 (6)
Zn31—N3012.089 (11)C334—C3331.40 (3)
Zn32—N312ii2.017 (19)C334—C3351.40 (2)
Zn32—N3052.117 (10)C302—H3020.9500
N311—C3291.28 (2)C302—C3031.403 (17)
N311—C3301.32 (3)C302—C3011.356 (15)
N311—Zn41iii2.14 (2)C329—H3290.9500
N311—Zn51iii1.93 (6)C303—C3041.396 (17)
N308—C3241.337 (19)C301—H3010.9500
N308—C3261.322 (16)C309—C3101.32 (2)
N306—C3141.283 (13)C309—C3131.38 (2)
N306—C3181.286 (15)C323—H3230.9500
N306—Zn432.081 (11)C304—H3040.9500
N306—Zn532.10 (3)C304—C3051.338 (15)
N303—C3071.331 (13)C310—H3100.9500
N303—C3061.326 (14)C310—C3111.395 (18)
N302—C3081.344 (12)C314—H3140.9500
N302—C3061.330 (14)C314—C3151.435 (15)
N307—C3191.302 (15)C315—H3150.9500
N307—C3231.351 (18)C311—H3110.9500
N307—Zn432.074 (11)C317—H3170.9500
N307—Zn532.36 (3)C317—C3181.422 (15)
N309—C3241.311 (18)C312—H3120.9500
N309—C3251.379 (15)C312—C3131.332 (18)
N304—C3081.320 (13)C333—H3330.9500
N304—C3071.357 (13)C333—C3321.43 (3)
N310—C3251.329 (19)C305—H3050.9500
N310—C3261.304 (18)C332—H3320.9500
C320—H3200.9500C331—H3310.9500
C320—C3211.332 (18)C331—C3301.48 (4)
C320—C3191.390 (15)C318—H3180.9500
C321—C3241.502 (17)C336—H3360.9500
C321—C3221.390 (17)C336—C3351.35 (3)
C325—C3271.52 (2)C313—H3130.9500
C326—C3341.45 (2)C335—H3350.9500
C327—C3281.33 (2)C330—H3300.9500
C327—C3311.43 (2)C330—Zn51iii2.32 (7)
C319—H3190.9500I405—Zn432.531 (8)
C308—C3161.469 (15)Zn43—I4062.543 (7)
N312—C3321.34 (2)I402—Zn412.508 (11)
N312—C3361.36 (3)Zn41—I4012.608 (11)
N312—Zn42iv2.33 (2)I502—Zn512.51 (3)
C307—C3091.499 (16)Zn51—I5012.52 (3)
C316—C3151.364 (17)I403—Zn422.539 (11)
C316—C3171.385 (15)Zn42—I4042.518 (10)
C306—C3031.458 (14)I506—Zn532.576 (19)
N305—C3111.273 (19)Zn53—I5052.56 (2)
N305—C3121.40 (2)
I306—Zn33—I305128.6 (3)C335—C334—C326123.1 (16)
N306—Zn33—I306106.8 (5)C335—C334—C333119 (2)
N306—Zn33—I305104.1 (5)C303—C302—H302119.6
N306—Zn33—N30797.6 (4)C301—C302—H302119.6
N307—Zn33—I306107.5 (4)C301—C302—C303120.7 (11)
N307—Zn33—I305108.0 (4)N311—C329—C328128 (2)
I302—Zn31—I301123.0 (6)N311—C329—H329116.1
N311i—Zn31—I302114.3 (9)C328—C329—H329116.1
N311i—Zn31—I301101.6 (9)C302—C303—C306121.3 (10)
N311i—Zn31—N301105.2 (6)C304—C303—C306121.9 (10)
N301—Zn31—I302111.2 (6)C304—C303—C302116.8 (10)
N301—Zn31—I30199.3 (7)N301—C301—C302120.3 (11)
I304—Zn32—I303123.73 (17)N301—C301—H301119.8
N312ii—Zn32—I303102.3 (6)C302—C301—H301119.8
N312ii—Zn32—I304110.9 (5)C310—C309—C307123.7 (13)
N312ii—Zn32—N305101.5 (6)C310—C309—C313118.6 (12)
N305—Zn32—I303106.5 (4)C313—C309—C307117.6 (13)
N305—Zn32—I304109.5 (4)N307—C323—C322122.1 (12)
Zn31iii—N311—Zn41iii15.3 (6)N307—C323—H323118.9
C329—N311—Zn31iii136 (2)C322—C323—H323118.9
C329—N311—C330114.2 (18)C303—C304—H304120.5
C329—N311—Zn41iii122 (2)C305—C304—C303119.0 (11)
C329—N311—Zn51iii152 (2)C305—C304—H304120.5
C330—N311—Zn31iii109.5 (14)C309—C310—H310120.8
C330—N311—Zn41iii123.8 (13)C309—C310—C311118.4 (15)
C330—N311—Zn51iii89.2 (17)C311—C310—H310120.8
C326—N308—C324113.9 (13)N306—C314—H314118.0
C314—N306—Zn33119.9 (7)N306—C314—C315124.0 (10)
C314—N306—C318118.1 (10)C315—C314—H314118.0
C314—N306—Zn43121.0 (8)C316—C315—C314117.5 (10)
C314—N306—Zn53121.9 (12)C316—C315—H315121.2
C318—N306—Zn33121.7 (7)C314—C315—H315121.2
C318—N306—Zn43120.7 (7)N305—C311—C310123.4 (15)
C318—N306—Zn53112.4 (10)N305—C311—H311118.3
C306—N303—C307116.4 (9)C310—C311—H311118.3
C306—N302—C308116.1 (8)C316—C317—H317121.1
C319—N307—Zn33124.9 (10)C316—C317—C318117.9 (10)
C319—N307—C323119.0 (10)C318—C317—H317121.1
C319—N307—Zn43125.1 (10)N305—C312—H312120.9
C319—N307—Zn53103.7 (10)C313—C312—N305118.2 (15)
C323—N307—Zn33115.3 (7)C313—C312—H312120.9
C323—N307—Zn43115.1 (7)C334—C333—H333120.9
C323—N307—Zn53135.7 (8)C334—C333—C332118.1 (19)
C324—N309—C325113.9 (14)C332—C333—H333120.9
C308—N304—C307115.0 (8)N301—C305—C304123.6 (11)
C326—N310—C325113.5 (11)N301—C305—H305118.2
C321—C320—H320120.9C304—C305—H305118.2
C321—C320—C319118.3 (12)N312—C332—C333121 (2)
C319—C320—H320120.9N312—C332—H332119.6
C320—C321—C324121.6 (11)C333—C332—H332119.6
C320—C321—C322122.1 (11)C327—C331—H331125.3
C322—C321—C324116.3 (14)C327—C331—C330109 (2)
N308—C324—C321117.2 (12)C330—C331—H331125.3
N309—C324—N308125.5 (12)N306—C318—C317123.6 (10)
N309—C324—C321117.3 (15)N306—C318—H318118.2
N309—C325—C327114.4 (15)C317—C318—H318118.2
N310—C325—N309125.0 (12)N312—C336—H336118.6
N310—C325—C327120.6 (11)C335—C336—N312123 (2)
N308—C326—C334116.6 (13)C335—C336—H336118.6
N310—C326—N308128.1 (17)C309—C313—H313118.9
N310—C326—C334115.3 (12)C312—C313—C309122.1 (16)
C328—C327—C325125.1 (13)C312—C313—H313118.9
C328—C327—C331123.2 (16)C334—C335—H335120.2
C331—C327—C325112 (2)C336—C335—C334120 (2)
N307—C319—C320122.7 (14)C336—C335—H335120.2
N307—C319—H319118.7N311—C330—C331127.3 (16)
C320—C319—H319118.7N311—C330—H330116.4
N302—C308—C316118.6 (9)N311—C330—Zn51iii56.2 (15)
N304—C308—N302124.4 (10)C331—C330—H330116.4
N304—C308—C316116.8 (9)C331—C330—Zn51iii167 (2)
Zn32iv—N312—Zn42iv23.8 (3)N306—Zn43—I405103.9 (5)
C332—N312—Zn32iv122.0 (18)N306—Zn43—I406109.8 (5)
C332—N312—C336120 (2)N307—Zn43—N30698.9 (4)
C332—N312—Zn42iv103.9 (17)N307—Zn43—I405103.8 (5)
C336—N312—Zn32iv118.2 (15)N307—Zn43—I406109.7 (4)
C336—N312—Zn42iv135.1 (14)I405—Zn43—I406127.1 (3)
N303—C307—N304123.8 (8)N311i—Zn41—I402105.0 (7)
N303—C307—C309118.9 (10)N311i—Zn41—I401106.7 (8)
N304—C307—C309117.3 (10)N301—Zn41—N311i97.8 (7)
C315—C316—C308122.5 (9)N301—Zn41—I402102.5 (5)
C315—C316—C317117.7 (11)N301—Zn41—I401110.2 (6)
C317—C316—C308119.0 (9)I402—Zn41—I401129.9 (6)
N303—C306—N302123.8 (9)N311i—Zn51—N30190 (2)
N303—C306—C303120.2 (10)N311i—Zn51—C330i34.7 (13)
N302—C306—C303115.9 (9)N311i—Zn51—I502126 (2)
C311—N305—Zn32129.6 (10)N311i—Zn51—I50192.9 (16)
C311—N305—C312118.9 (11)C330i—Zn51—N30195 (2)
C311—N305—Zn42105.4 (10)C330i—Zn51—I50294.5 (15)
C312—N305—Zn32111.4 (9)C330i—Zn51—I501128 (2)
C312—N305—Zn42135.3 (10)I502—Zn51—N301120 (2)
C327—C328—H328121.3I502—Zn51—I501132 (3)
C327—C328—C329117.4 (16)I501—Zn51—N30182.2 (13)
C329—C328—H328121.3N312ii—Zn42—I403118.3 (5)
C321—C322—H322122.2N312ii—Zn42—I40496.2 (5)
C321—C322—C323115.7 (14)N305—Zn42—N312ii91.3 (7)
C323—C322—H322122.2N305—Zn42—I403122.4 (5)
C301—N301—Zn31121.1 (8)N305—Zn42—I40497.9 (5)
C301—N301—Zn41113.3 (9)I404—Zn42—I403123.5 (4)
C301—N301—Zn51128.4 (16)N306—Zn53—N30789.9 (11)
C305—N301—Zn31119.5 (8)N306—Zn53—I50689.7 (7)
C305—N301—C301119.3 (9)N306—Zn53—I505129.4 (11)
C305—N301—Zn41126.0 (8)N307—Zn53—I50695.9 (7)
C305—N301—Zn51109.1 (15)N307—Zn53—I505128.3 (10)
C333—C334—C326118.2 (14)I505—Zn53—I506113.6 (11)
Zn33—N306—C314—C315169.7 (14)C308—C316—C315—C314179.2 (17)
Zn33—N306—C318—C317170.0 (14)C308—C316—C317—C318178.4 (16)
Zn33—N307—C319—C320165.6 (8)N312—C336—C335—C3346 (4)
Zn33—N307—C323—C322167.3 (11)C307—N303—C306—N3021 (2)
Zn31iii—N311—C329—C328176.0 (12)C307—N303—C306—C303178.5 (15)
Zn31iii—N311—C330—C331179.3 (19)C307—N304—C308—N3027 (2)
Zn31—N301—C301—C302172.9 (15)C307—N304—C308—C316178.3 (15)
Zn31—N301—C305—C304176.4 (17)C307—C309—C310—C311176.9 (19)
Zn32iv—N312—C332—C333173.8 (16)C307—C309—C313—C312179.1 (19)
Zn32iv—N312—C336—C335170.4 (18)C316—C317—C318—N3063 (3)
Zn32—N305—C311—C310175.6 (16)C306—N303—C307—N3045 (2)
Zn32—N305—C312—C313179.7 (17)C306—N303—C307—C309175.5 (15)
N308—C326—C334—C33312.2 (18)C306—N302—C308—N3041 (2)
N308—C326—C334—C335166.5 (16)C306—N302—C308—C316176.5 (14)
N306—C314—C315—C3163 (3)C306—C303—C304—C305177.9 (19)
N303—C307—C309—C3103 (3)N305—C312—C313—C3094 (3)
N303—C307—C309—C313178.0 (18)C328—C327—C331—C3306 (3)
N303—C306—C303—C3022 (3)C322—C321—C324—N3081.1 (15)
N303—C306—C303—C304176.6 (18)C322—C321—C324—N309178.9 (10)
N302—C308—C316—C3154 (3)C334—C333—C332—N3121 (3)
N302—C308—C316—C317174.2 (16)C302—C303—C304—C3054 (3)
N302—C306—C303—C302176.4 (17)C329—N311—C330—C3311 (3)
N302—C306—C303—C3045 (3)C329—N311—C330—Zn51iii164 (2)
N309—C325—C327—C32821.8 (16)C303—C302—C301—N3013 (3)
N309—C325—C327—C331159.2 (13)C303—C304—C305—N3013 (3)
N304—C308—C316—C315180.0 (17)C301—N301—C305—C3041 (3)
N304—C308—C316—C31710 (3)C301—C302—C303—C306178.8 (18)
N304—C307—C309—C310176.6 (19)C301—C302—C303—C3041 (3)
N304—C307—C309—C3133 (3)C309—C310—C311—N3055 (3)
N310—C325—C327—C328158.3 (13)C323—N307—C319—C3203.9 (15)
N310—C325—C327—C33120.8 (16)C310—C309—C313—C3120 (4)
N310—C326—C334—C333166.7 (13)C314—N306—C318—C3175 (3)
N310—C326—C334—C33515 (2)C315—C316—C317—C31811 (3)
C320—C321—C324—N308176.9 (10)C311—N305—C312—C3133 (3)
C320—C321—C324—N3090.9 (15)C317—C316—C315—C31411 (3)
C320—C321—C322—C3231.2 (18)C312—N305—C311—C3101 (3)
C321—C320—C319—N3072.0 (15)C333—C334—C335—C3364 (3)
C321—C322—C323—N3071 (2)C305—N301—C301—C3024 (3)
C324—N308—C326—N3100.0 (16)C332—N312—C336—C3354 (3)
C324—N308—C326—C334178.7 (10)C331—C327—C328—C3292 (2)
C324—N309—C325—N3103.1 (14)C318—N306—C314—C3155 (3)
C324—N309—C325—C327176.8 (9)C336—N312—C332—C3331 (3)
C324—C321—C322—C323176.7 (11)C313—C309—C310—C3114 (3)
C325—N309—C324—N3084.7 (15)C335—C334—C333—C3321 (3)
C325—N309—C324—C321177.6 (8)C330—N311—C329—C3287 (2)
C325—N310—C326—N3081.3 (16)Zn43—N306—C314—C315170.3 (14)
C325—N310—C326—C334177.4 (9)Zn43—N306—C318—C317170.7 (14)
C325—C327—C328—C329178.6 (10)Zn43—N307—C319—C320165.5 (8)
C325—C327—C331—C330174.6 (15)Zn43—N307—C323—C322167.2 (11)
C326—N308—C324—N3093.3 (16)Zn41iii—N311—C329—C328169.5 (12)
C326—N308—C324—C321179.0 (9)Zn41iii—N311—C330—C331174.8 (17)
C326—N310—C325—N3090.4 (14)Zn41—N301—C301—C302171.5 (16)
C326—N310—C325—C327179.6 (9)Zn41—N301—C305—C304166.3 (17)
C326—C334—C333—C332179.7 (17)Zn51iii—N311—C329—C328150 (4)
C326—C334—C335—C336176.9 (18)Zn51iii—N311—C330—C331165 (3)
C327—C328—C329—N3115 (2)Zn51—N301—C301—C302153.6 (18)
C327—C331—C330—N3115 (3)Zn51—N301—C305—C304161 (2)
C327—C331—C330—Zn51iii106 (10)Zn42iv—N312—C332—C333169.3 (19)
C319—N307—C323—C3223.2 (18)Zn42iv—N312—C336—C335168.5 (17)
C319—C320—C321—C324177.2 (9)Zn42—N305—C311—C310174.9 (18)
C319—C320—C321—C3220.6 (16)Zn42—N305—C312—C313168.5 (17)
C308—N302—C306—N3033 (2)Zn53—N306—C314—C315141.9 (15)
C308—N302—C306—C303179.5 (15)Zn53—N306—C318—C317145.3 (16)
C308—N304—C307—N3039 (2)Zn53—N307—C319—C320163.7 (10)
C308—N304—C307—C309172.1 (15)Zn53—N307—C323—C322159.5 (13)
Symmetry codes: (i) x+1/2, y+3/2, z+1/2; (ii) x, y+2, z+1/2; (iii) x1/2, y+3/2, z1/2; (iv) x, y+2, z1/2.
catena-[bis(mu-2,4,6-tri(pyridin-4-yl)-1,3,5-triazine)-hexaiodo-tri-zinc (4_5_48b) top
Crystal data top
C36H24I6N12Zn3F(000) = 5856
Mr = 1582.18Dx = 1.384 Mg m3
Monoclinic, C2/cCu Kα radiation, λ = 1.54184 Å
a = 34.3094 (9) ÅCell parameters from 5596 reflections
b = 15.0823 (3) Åθ = 2.6–66.0°
c = 29.8583 (10) ŵ = 20.45 mm1
β = 100.538 (3)°T = 100 K
V = 15190.0 (7) Å3Block, colourless
Z = 80.11 × 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 HF8597 reflections with I > 2σ(I)
Varimax focusing mirrors monochromatorRint = 0.050
Detector resolution: 10 pixels mm-1θmax = 68.3°, θmin = 2.6°
profile data from ω–scansh = 3641
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 = 1814
Tmin = 0.211, Tmax = 0.491l = 3535
47451 measured reflections
Refinement top
Refinement on F2Primary atom site location: dual
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.051H-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 reflectionsΔρmax = 0.73 e Å3
614 parametersΔρmin = 0.66 e Å3
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
xyzUiso*/UeqOcc. (<1)
I3050.61889 (13)1.2315 (3)0.55322 (15)0.1017 (10)0.481 (19)
I3060.52466 (6)1.15562 (17)0.63929 (8)0.0734 (12)0.481 (19)
I3010.88140 (12)0.24051 (18)0.42659 (16)0.217 (3)0.5392
Zn330.57899 (12)1.1273 (4)0.59376 (16)0.0561 (13)0.481 (19)
I4040.62473 (8)0.65594 (15)0.19275 (9)0.1155 (6)0.4394
I3020.84171 (7)0.0594 (5)0.53180 (19)0.201 (3)0.5392
I4030.73001 (8)0.73295 (17)0.29390 (11)0.1299 (7)0.4394
Zn410.86530 (19)0.0872 (4)0.4569 (2)0.133 (3)0.5392
Zn420.66986 (13)0.6369 (4)0.26921 (18)0.0940 (11)0.4394
N3050.61994 (13)0.0503 (3)0.13986 (16)0.0782 (15)
N3120.56063 (14)1.0242 (3)0.54818 (17)0.0713 (14)
N3020.73296 (13)0.1880 (3)0.31545 (17)0.0780 (14)
N3080.56839 (16)0.7768 (3)0.43978 (18)0.0764 (14)
N3030.71923 (12)0.0520 (3)0.27587 (16)0.0745 (14)
N3090.53404 (17)0.6424 (3)0.4176 (2)0.0851 (17)
N3040.68187 (14)0.1791 (3)0.25013 (17)0.0833 (16)
N3100.51520 (14)0.7319 (3)0.47617 (15)0.0768 (14)
N3110.4155 (2)0.4866 (4)0.4567 (3)0.107 (2)
C3340.54800 (17)0.8720 (4)0.49570 (19)0.0691 (16)
C3270.47850 (18)0.5981 (4)0.4526 (2)0.081 (2)
C3350.52485 (17)0.8914 (4)0.5269 (2)0.0727 (17)
H3350.5040070.8522680.5307020.087*
C3260.54370 (19)0.7875 (4)0.4686 (2)0.0739 (18)
N3010.82608 (16)0.0304 (3)0.4051 (2)0.113 (2)
C3360.53139 (16)0.9678 (4)0.55322 (19)0.0730 (16)
H3360.5150710.9802270.5749470.088*
C3250.51196 (19)0.6605 (4)0.4485 (2)0.082 (2)
C3070.69043 (16)0.0948 (3)0.2474 (2)0.0740 (17)
N3060.6865 (2)0.5031 (3)0.2782 (3)0.118 (2)
C3090.66725 (15)0.0428 (3)0.2094 (2)0.0722 (16)
C3080.70485 (16)0.2247 (3)0.2831 (2)0.0751 (17)
C3060.73807 (15)0.1012 (3)0.3105 (2)0.0716 (16)
C3100.67308 (18)0.0442 (4)0.2032 (2)0.089 (2)
H3100.6938470.0743940.2227570.107*
C3310.4634 (2)0.5929 (4)0.4896 (3)0.099 (3)
H3310.4742270.6278220.5153410.118*
C3030.76868 (16)0.0558 (4)0.3437 (2)0.085 (2)
C3110.64891 (19)0.0903 (4)0.1685 (2)0.092 (2)
H3110.6531720.1519340.1650980.110*
C3240.56254 (19)0.7040 (4)0.4148 (2)0.083 (2)
C3330.5763 (2)0.9313 (5)0.4898 (2)0.092 (2)
H3330.5924100.9205840.4676450.111*
N3070.6399 (3)0.6550 (4)0.3229 (3)0.123 (2)
C3320.5819 (2)1.0087 (4)0.5166 (3)0.092 (2)
H3320.6014441.0504690.5117110.110*
C3210.5883 (2)0.6860 (4)0.3832 (2)0.086 (2)
C3160.69865 (18)0.3220 (4)0.2842 (2)0.0832 (18)
C3040.79150 (19)0.1022 (4)0.3786 (2)0.095 (2)
H3040.7877540.1639640.3823190.114*
C3300.4310 (2)0.5355 (4)0.4918 (3)0.101 (2)
H3300.4204420.5325330.5189810.121*
C3020.77482 (19)0.0329 (4)0.3408 (3)0.111 (3)
H3020.7594760.0668900.3171860.133*
C3050.8204 (2)0.0552 (4)0.4083 (3)0.111 (3)
H3050.8367450.0869390.4320300.133*
C3150.7214 (2)0.3766 (4)0.3148 (3)0.123 (3)
H3150.7414050.3534180.3381350.148*
C3130.6385 (2)0.0837 (4)0.1783 (3)0.122 (3)
H3130.6338250.1454700.1806360.146*
C3290.4306 (3)0.4928 (6)0.4208 (4)0.141 (4)
H3290.4188670.4576750.3954750.169*
C3010.8034 (2)0.0728 (4)0.3725 (3)0.141 (4)
H3010.8068900.1350260.3704930.170*
C3120.6162 (2)0.0346 (4)0.1435 (3)0.124 (3)
H3120.5974450.0646910.1213780.148*
C3220.6223 (3)0.7340 (5)0.3850 (3)0.116 (3)
H3220.6279170.7806080.4065960.139*
C3140.7143 (3)0.4683 (5)0.3107 (4)0.138 (4)
H3140.7297700.5070160.3319390.166*
C3280.4631 (3)0.5469 (6)0.4150 (3)0.132 (3)
H3280.4734200.5479570.3876240.159*
C3200.5808 (3)0.6220 (6)0.3508 (4)0.131 (3)
H3200.5575520.5867120.3484770.157*
C3190.6066 (4)0.6081 (7)0.3215 (4)0.148 (4)
H3190.6006170.5630460.2990470.177*
C3180.6654 (3)0.4513 (5)0.2503 (3)0.142 (4)
H3180.6450740.4761890.2279780.171*
C3230.6486 (3)0.7172 (5)0.3565 (4)0.126 (3)
H3230.6729120.7488260.3601750.151*
C3170.6706 (3)0.3598 (4)0.2507 (3)0.123 (3)
H3170.6550300.3238410.2281750.148*
I4010.88100 (12)0.2383 (3)0.4189 (3)0.205 (3)0.4014
Zn0.8665 (2)0.0954 (5)0.4559 (3)0.138 (5)0.4014
I4020.84124 (16)0.0648 (6)0.5286 (3)0.219 (4)0.4014
I4050.61509 (9)1.2403 (2)0.55940 (18)0.0962 (9)0.519 (19)
Zn430.57935 (17)1.1199 (5)0.5963 (2)0.103 (3)0.519 (19)
I4060.52274 (12)1.1511 (3)0.63687 (13)0.151 (3)0.519 (19)
I3040.64557 (13)0.67624 (16)0.20412 (10)0.2343 (18)0.5154
Zn320.68354 (16)0.6406 (3)0.28336 (19)0.151 (2)0.5154
I3030.74715 (9)0.71626 (15)0.31842 (14)0.2098 (15)0.5154
I5010.9013 (4)0.2306 (6)0.3907 (3)0.080*0.0594
I5020.8506 (4)0.1148 (6)0.5072 (3)0.080*0.0594
Zn510.8778 (6)0.1074 (17)0.4338 (7)0.080*0.0594
I5030.7620 (3)0.6889 (8)0.3547 (3)0.080*0.0453
I5040.6776 (3)0.7097 (8)0.2281 (3)0.080*0.0453
Zn520.6965 (8)0.644 (2)0.3082 (8)0.080*0.0453
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
I3050.158 (3)0.0490 (11)0.0920 (14)0.0218 (12)0.0065 (14)0.0013 (8)
I3060.0695 (16)0.0739 (14)0.0703 (12)0.0142 (10)0.0045 (8)0.0097 (8)
I3010.213 (3)0.0450 (10)0.300 (3)0.0115 (11)0.196 (3)0.0040 (14)
Zn330.056 (2)0.0372 (17)0.0653 (19)0.0010 (13)0.0160 (16)0.0007 (13)
I4040.1726 (13)0.0523 (7)0.1075 (9)0.0138 (7)0.0111 (9)0.0081 (6)
I3020.0902 (13)0.302 (6)0.185 (4)0.0342 (17)0.0449 (15)0.142 (4)
I4030.1310 (13)0.0515 (9)0.2044 (19)0.0165 (8)0.0234 (11)0.0397 (9)
Zn410.115 (4)0.084 (3)0.160 (5)0.032 (2)0.082 (3)0.060 (3)
Zn420.1117 (16)0.0362 (14)0.123 (2)0.0067 (11)0.0083 (15)0.0096 (13)
N3050.077 (3)0.038 (2)0.100 (3)0.000 (2)0.035 (2)0.000 (2)
N3120.070 (3)0.049 (2)0.081 (3)0.005 (2)0.022 (3)0.001 (2)
N3020.075 (3)0.038 (2)0.104 (3)0.008 (2)0.029 (2)0.001 (2)
N3080.080 (3)0.053 (3)0.082 (3)0.002 (2)0.021 (3)0.003 (2)
N3030.060 (2)0.041 (2)0.105 (3)0.0003 (18)0.034 (2)0.002 (2)
N3090.086 (3)0.052 (3)0.097 (3)0.008 (3)0.036 (3)0.013 (3)
N3040.086 (3)0.034 (2)0.108 (3)0.001 (2)0.040 (3)0.003 (2)
N3100.079 (3)0.054 (3)0.079 (3)0.000 (2)0.033 (2)0.006 (2)
N3110.093 (4)0.071 (4)0.131 (5)0.010 (3)0.048 (4)0.009 (4)
C3340.073 (3)0.051 (3)0.071 (3)0.007 (3)0.020 (3)0.003 (3)
C3270.080 (4)0.047 (3)0.094 (4)0.001 (3)0.041 (4)0.000 (3)
C3350.067 (3)0.049 (3)0.086 (4)0.005 (2)0.028 (3)0.002 (3)
C3260.068 (3)0.056 (3)0.082 (4)0.005 (3)0.027 (3)0.004 (3)
N3010.089 (3)0.057 (3)0.157 (5)0.025 (3)0.067 (4)0.031 (3)
C3360.064 (3)0.064 (3)0.078 (3)0.003 (3)0.022 (3)0.004 (3)
C3250.082 (4)0.046 (3)0.096 (4)0.001 (3)0.043 (4)0.004 (3)
C3070.070 (3)0.041 (3)0.095 (4)0.006 (2)0.028 (3)0.004 (3)
N3060.148 (6)0.035 (3)0.164 (6)0.012 (3)0.013 (5)0.001 (3)
C3090.063 (3)0.043 (3)0.095 (4)0.005 (2)0.026 (3)0.005 (3)
C3080.065 (3)0.046 (3)0.104 (4)0.002 (2)0.013 (3)0.001 (3)
C3060.062 (3)0.041 (3)0.098 (4)0.004 (2)0.022 (3)0.002 (2)
C3100.084 (4)0.045 (3)0.113 (4)0.010 (3)0.047 (3)0.006 (3)
C3310.101 (5)0.052 (4)0.117 (5)0.020 (3)0.050 (4)0.010 (4)
C3030.075 (3)0.044 (3)0.112 (4)0.009 (3)0.042 (3)0.004 (3)
C3110.104 (4)0.046 (3)0.101 (4)0.003 (3)0.048 (4)0.003 (3)
C3240.080 (4)0.061 (4)0.093 (4)0.014 (3)0.029 (4)0.009 (3)
C3330.098 (4)0.082 (5)0.092 (4)0.022 (4)0.004 (4)0.018 (3)
N3070.189 (8)0.051 (3)0.132 (5)0.028 (4)0.036 (5)0.001 (3)
C3320.097 (5)0.070 (4)0.103 (5)0.030 (4)0.003 (4)0.020 (4)
C3210.100 (4)0.058 (4)0.087 (4)0.009 (3)0.019 (4)0.002 (3)
C3160.087 (4)0.041 (3)0.111 (4)0.001 (3)0.010 (3)0.001 (3)
C3040.098 (4)0.052 (3)0.111 (4)0.020 (3)0.047 (4)0.018 (3)
C3300.090 (4)0.064 (4)0.124 (5)0.004 (3)0.045 (4)0.004 (4)
C3020.094 (4)0.038 (3)0.165 (6)0.009 (3)0.073 (4)0.006 (3)
C3050.103 (4)0.058 (4)0.136 (5)0.023 (3)0.073 (4)0.018 (4)
C3150.112 (5)0.042 (3)0.190 (8)0.002 (3)0.038 (5)0.020 (4)
C3130.126 (5)0.042 (3)0.156 (6)0.016 (3)0.086 (5)0.015 (4)
C3290.127 (7)0.098 (6)0.166 (9)0.053 (5)0.057 (7)0.041 (6)
C3010.108 (5)0.049 (3)0.217 (9)0.007 (3)0.101 (6)0.005 (4)
C3120.132 (6)0.045 (3)0.151 (6)0.002 (3)0.086 (5)0.006 (4)
C3220.151 (8)0.067 (5)0.126 (6)0.020 (5)0.016 (6)0.022 (4)
C3140.133 (7)0.061 (5)0.207 (10)0.022 (5)0.006 (7)0.041 (6)
C3280.129 (6)0.107 (6)0.142 (7)0.035 (5)0.024 (5)0.044 (5)
C3200.138 (7)0.096 (6)0.155 (8)0.007 (6)0.018 (7)0.043 (6)
C3190.190 (10)0.083 (6)0.178 (10)0.025 (7)0.052 (9)0.041 (6)
C3180.198 (10)0.054 (4)0.152 (7)0.032 (5)0.029 (7)0.017 (5)
C3230.133 (7)0.068 (5)0.178 (9)0.013 (5)0.029 (7)0.011 (5)
C3170.174 (8)0.044 (3)0.126 (6)0.022 (4)0.042 (5)0.003 (3)
I4010.108 (2)0.0699 (19)0.373 (6)0.0139 (12)0.121 (3)0.061 (2)
Zn0.081 (4)0.051 (3)0.236 (10)0.016 (2)0.097 (5)0.029 (4)
I4020.202 (4)0.226 (5)0.177 (4)0.101 (4)0.100 (3)0.109 (4)
I4050.0856 (13)0.0425 (8)0.140 (2)0.0020 (7)0.0321 (11)0.0039 (9)
Zn430.121 (4)0.048 (2)0.110 (3)0.0125 (19)0.060 (3)0.0041 (18)
I4060.169 (4)0.129 (3)0.128 (2)0.066 (2)0.043 (2)0.0159 (18)
I3040.453 (6)0.0925 (17)0.187 (3)0.132 (3)0.136 (3)0.0682 (15)
Zn320.266 (7)0.0305 (13)0.179 (4)0.014 (3)0.098 (5)0.001 (3)
I3030.231 (3)0.0636 (12)0.378 (5)0.0559 (17)0.168 (3)0.083 (2)
Geometric parameters (Å, º) top
I305—Zn332.533 (5)C310—H3100.9500
I306—Zn332.536 (4)C310—C3111.389 (7)
I301—Zn412.579 (7)C331—H3310.9500
Zn33—N305i2.124 (7)C331—C3301.419 (10)
Zn33—N3122.087 (6)C303—C3041.375 (7)
I404—Zn422.530 (4)C303—C3021.359 (8)
I302—Zn412.549 (7)C311—H3110.9500
I403—Zn422.518 (5)C324—C3211.432 (10)
Zn41—N311ii2.051 (10)C333—H3330.9500
Zn41—N3012.043 (6)C333—C3321.407 (9)
Zn42—N3062.101 (7)N307—C3191.336 (13)
Zn42—N3072.077 (10)N307—C3231.365 (12)
N305—C3111.331 (6)N307—Zn322.083 (10)
N305—C3121.294 (7)N307—Zn522.08 (3)
N305—Zn43iii2.018 (7)C332—H3320.9500
N312—C3361.344 (8)C321—C3221.366 (12)
N312—C3321.316 (9)C321—C3201.358 (11)
N312—Zn432.055 (7)C316—C3151.364 (9)
N302—C3081.352 (6)C316—C3171.378 (9)
N302—C3061.332 (7)C304—H3040.9500
N308—C3261.323 (8)C304—C3051.396 (7)
N308—C3241.321 (8)C330—H3300.9500
N303—C3071.344 (6)C302—H3020.9500
N303—C3061.339 (6)C302—C3011.372 (8)
N309—C3251.324 (9)C305—H3050.9500
N309—C3241.362 (9)C315—H3150.9500
N304—C3071.310 (6)C315—C3141.406 (10)
N304—C3081.335 (7)C313—H3130.9500
N310—C3261.339 (9)C313—C3121.385 (8)
N310—C3251.349 (8)C329—H3290.9500
N311—C3301.310 (9)C329—C3281.418 (15)
N311—C3291.277 (13)C329—Zn51iv2.44 (3)
N311—Zniv2.084 (10)C301—H3010.9500
N311—Zn51iv1.96 (2)C312—H3120.9500
C334—C3351.362 (9)C322—H3220.9500
C334—C3261.503 (8)C322—C3231.371 (13)
C334—C3331.355 (9)C314—H3140.9500
C327—C3251.506 (10)C328—H3280.9500
C327—C3311.306 (11)C320—H3200.9500
C327—C3281.384 (9)C320—C3191.373 (15)
C335—H3350.9500C319—H3190.9500
C335—C3361.389 (8)C318—H3180.9500
N301—C3051.312 (8)C318—C3171.391 (9)
N301—C3011.297 (8)C323—H3230.9500
N301—Zn2.101 (8)C317—H3170.9500
N301—Zn512.16 (2)I401—Zn2.512 (9)
C336—H3360.9500Zn—I4022.522 (11)
C307—C3091.487 (7)I405—Zn432.551 (7)
N306—C3141.337 (11)Zn43—I4062.514 (7)
N306—C3181.269 (10)I304—Zn322.541 (6)
N306—Zn322.083 (7)Zn32—I3032.515 (6)
N306—Zn522.31 (3)I501—Zn512.48 (2)
C309—C3101.345 (7)I502—Zn512.54 (2)
C309—C3131.371 (7)I503—Zn522.51 (3)
C308—C3161.483 (7)I504—Zn522.56 (3)
C306—C3031.474 (6)
I305—Zn33—I306131.8 (3)C319—N307—Zn42116.4 (7)
N305i—Zn33—I305107.3 (2)C319—N307—C323117.4 (10)
N305i—Zn33—I306102.0 (3)C319—N307—Zn32128.6 (7)
N312—Zn33—I305106.0 (3)C319—N307—Zn52141.1 (11)
N312—Zn33—I306108.1 (2)C323—N307—Zn42125.8 (8)
N312—Zn33—N305i95.7 (3)C323—N307—Zn32113.9 (8)
I302—Zn41—I301125.3 (3)C323—N307—Zn5296.9 (10)
N311ii—Zn41—I301104.6 (4)N312—C332—C333121.2 (6)
N311ii—Zn41—I302108.3 (4)N312—C332—H332119.4
N301—Zn41—I301105.3 (3)C333—C332—H332119.4
N301—Zn41—I302108.9 (4)C322—C321—C324120.0 (7)
N301—Zn41—N311ii102.0 (3)C320—C321—C324123.0 (8)
I403—Zn42—I404122.2 (3)C320—C321—C322117.0 (9)
N306—Zn42—I404109.4 (3)C315—C316—C308123.0 (5)
N306—Zn42—I403109.0 (3)C315—C316—C317118.3 (6)
N307—Zn42—I404112.0 (3)C317—C316—C308118.5 (5)
N307—Zn42—I403101.2 (3)C303—C304—H304121.2
N307—Zn42—N306100.9 (4)C303—C304—C305117.6 (6)
C311—N305—Zn33iii119.8 (4)C305—C304—H304121.2
C311—N305—Zn43iii121.6 (4)N311—C330—C331120.9 (9)
C312—N305—Zn33iii122.2 (3)N311—C330—H330119.5
C312—N305—C311117.9 (4)C331—C330—H330119.5
C312—N305—Zn43iii120.2 (4)C303—C302—H302120.4
C336—N312—Zn33122.8 (5)C303—C302—C301119.2 (5)
C336—N312—Zn43120.7 (5)C301—C302—H302120.4
C332—N312—Zn33117.3 (4)N301—C305—C304123.5 (5)
C332—N312—C336119.4 (5)N301—C305—H305118.2
C332—N312—Zn43118.9 (4)C304—C305—H305118.2
C306—N302—C308114.5 (4)C316—C315—H315121.1
C324—N308—C326114.7 (6)C316—C315—C314117.8 (7)
C306—N303—C307114.6 (4)C314—C315—H315121.1
C325—N309—C324114.2 (5)C309—C313—H313120.1
C307—N304—C308115.9 (4)C309—C313—C312119.8 (5)
C326—N310—C325112.2 (6)C312—C313—H313120.1
Zn41iv—N311—Zniv3.7 (4)N311—C329—H329116.8
C330—N311—Zn41iv121.5 (8)N311—C329—C328126.3 (8)
C330—N311—Zniv123.6 (8)N311—C329—Zn51iv52.9 (7)
C330—N311—Zn51iv146.5 (10)C328—C329—H329116.8
C329—N311—Zn41iv120.7 (5)C328—C329—Zn51iv176.1 (10)
C329—N311—C330117.5 (7)N301—C301—C302123.8 (6)
C329—N311—Zniv118.9 (6)N301—C301—H301118.1
C329—N311—Zn51iv95.8 (8)C302—C301—H301118.1
C335—C334—C326122.6 (6)N305—C312—C313122.9 (5)
C333—C334—C335118.0 (6)N305—C312—H312118.6
C333—C334—C326119.5 (7)C313—C312—H312118.6
C331—C327—C325122.1 (6)C321—C322—H322118.9
C331—C327—C328119.9 (7)C321—C322—C323122.2 (8)
C328—C327—C325117.9 (8)C323—C322—H322118.9
C334—C335—H335119.6N306—C314—C315122.7 (7)
C334—C335—C336120.7 (6)N306—C314—H314118.7
C336—C335—H335119.6C315—C314—H314118.7
N308—C326—N310127.4 (6)C327—C328—C329114.6 (10)
N308—C326—C334116.2 (6)C327—C328—H328122.7
N310—C326—C334116.3 (7)C329—C328—H328122.7
C305—N301—Zn41116.4 (4)C321—C320—H320119.9
C305—N301—Zn119.7 (4)C321—C320—C319120.2 (10)
C305—N301—Zn51128.6 (7)C319—C320—H320119.9
C301—N301—Zn41125.6 (5)N307—C319—C320123.1 (9)
C301—N301—C305117.5 (5)N307—C319—H319118.5
C301—N301—Zn122.5 (5)C320—C319—H319118.5
C301—N301—Zn51111.5 (7)N306—C318—H318118.4
N312—C336—C335120.5 (6)N306—C318—C317123.3 (8)
N312—C336—H336119.7C317—C318—H318118.4
C335—C336—H336119.7N307—C323—C322120.1 (9)
N309—C325—N310126.7 (6)N307—C323—H323120.0
N309—C325—C327117.9 (6)C322—C323—H323120.0
N310—C325—C327115.3 (8)C316—C317—C318119.3 (7)
N303—C307—C309117.2 (4)C316—C317—H317120.4
N304—C307—N303125.1 (4)C318—C317—H317120.4
N304—C307—C309117.7 (4)N311ii—Zn—N30199.0 (4)
C314—N306—Zn42127.7 (6)N311ii—Zn—I401106.9 (5)
C314—N306—Zn32112.1 (6)N311ii—Zn—I402106.5 (4)
C314—N306—Zn5292.6 (8)N301—Zn—I401104.0 (4)
C318—N306—Zn42113.5 (6)N301—Zn—I402104.5 (4)
C318—N306—C314118.7 (6)I401—Zn—I402131.4 (5)
C318—N306—Zn32129.2 (6)N305i—Zn43—N312100.1 (3)
C318—N306—Zn52148.1 (8)N305i—Zn43—I405108.6 (3)
C310—C309—C307123.2 (4)N305i—Zn43—I406106.8 (3)
C310—C309—C313117.0 (5)N312—Zn43—I405108.2 (3)
C313—C309—C307119.9 (5)N312—Zn43—I406107.3 (3)
N302—C308—C316118.4 (4)I406—Zn43—I405123.4 (3)
N304—C308—N302124.3 (5)N306—Zn32—N307101.3 (4)
N304—C308—C316117.3 (4)N306—Zn32—I30499.5 (3)
N302—C306—N303125.1 (4)N306—Zn32—I303115.6 (3)
N302—C306—C303118.3 (4)N307—Zn32—I304101.9 (3)
N303—C306—C303116.4 (4)N307—Zn32—I303112.1 (3)
C309—C310—H310119.8I303—Zn32—I304123.3 (2)
C309—C310—C311120.4 (4)N311ii—Zn51—N301101.0 (11)
C311—C310—H310119.8N311ii—Zn51—C329ii31.3 (5)
C327—C331—H331119.6N311ii—Zn51—I501117.9 (10)
C327—C331—C330120.7 (7)N311ii—Zn51—I50293.0 (9)
C330—C331—H331119.6N301—Zn51—C329ii100.6 (10)
C304—C303—C306120.6 (5)N301—Zn51—I501121.3 (9)
C302—C303—C306121.0 (4)N301—Zn51—I50287.7 (8)
C302—C303—C304118.3 (5)C329ii—Zn51—I50193.5 (8)
N305—C311—C310121.8 (5)C329ii—Zn51—I502124.4 (10)
N305—C311—H311119.1I501—Zn51—I502128.4 (11)
C310—C311—H311119.1N306—Zn52—I503121.0 (12)
N308—C324—N309124.7 (8)N306—Zn52—I50489.9 (8)
N308—C324—C321118.7 (7)N307—Zn52—N30694.4 (11)
N309—C324—C321116.6 (6)N307—Zn52—I503129.9 (12)
C334—C333—H333120.0N307—Zn52—I50494.7 (9)
C334—C333—C332120.0 (7)I503—Zn52—I504117.5 (12)
C332—C333—H333120.0
Zn33iii—N305—C311—C310171.3 (6)C306—N303—C307—N3044.1 (10)
Zn33iii—N305—C312—C313168.9 (8)C306—N303—C307—C309177.5 (6)
Zn33—N312—C336—C335168.7 (4)C306—C303—C304—C305178.9 (7)
Zn33—N312—C332—C333168.3 (5)C306—C303—C302—C301179.6 (8)
Zn41iv—N311—C330—C331173.8 (5)C310—C309—C313—C3122.0 (13)
Zn41iv—N311—C329—C328174.6 (8)C331—C327—C325—N309157.9 (6)
Zn41—N301—C305—C304172.7 (7)C331—C327—C325—N31024.5 (7)
Zn41—N301—C301—C302173.6 (8)C331—C327—C328—C3291.1 (11)
Zn42—N306—C314—C315176.4 (8)C303—C304—C305—N3011.6 (13)
Zn42—N306—C318—C317178.4 (10)C303—C302—C301—N3011.5 (16)
Zn42—N307—C319—C320170.5 (9)C311—N305—C312—C3136.3 (14)
Zn42—N307—C323—C322167.4 (7)C324—N308—C326—N3102.9 (7)
N302—C308—C316—C3153.6 (11)C324—N308—C326—C334176.7 (4)
N302—C308—C316—C317178.5 (8)C324—N309—C325—N3100.1 (7)
N302—C306—C303—C3040.5 (10)C324—N309—C325—C327177.3 (4)
N302—C306—C303—C302178.9 (7)C324—C321—C322—C323177.7 (8)
N308—C324—C321—C32211.9 (9)C324—C321—C320—C319179.9 (9)
N308—C324—C321—C320168.3 (7)C333—C334—C335—C3362.8 (7)
N303—C307—C309—C3102.0 (10)C333—C334—C326—N3080.5 (7)
N303—C307—C309—C313177.6 (7)C333—C334—C326—N310179.9 (5)
N303—C306—C303—C304175.5 (7)C332—N312—C336—C3353.2 (7)
N303—C306—C303—C3025.2 (10)C321—C322—C323—N3074.8 (14)
N309—C324—C321—C322166.5 (6)C321—C320—C319—N3070.2 (17)
N309—C324—C321—C32013.3 (9)C316—C315—C314—N3060.4 (17)
N304—C307—C309—C310179.5 (7)C304—C303—C302—C3010.2 (13)
N304—C307—C309—C3130.9 (10)C330—N311—C329—C3280.9 (15)
N304—C308—C316—C315176.8 (8)C330—N311—C329—Zn51iv176.1 (11)
N304—C308—C316—C3171.8 (11)C302—C303—C304—C3051.7 (12)
N311—C329—C328—C3271.3 (15)C305—N301—C301—C3021.7 (15)
C334—C335—C336—N3120.3 (7)C315—C316—C317—C3182.5 (15)
C334—C333—C332—N3121.5 (10)C313—C309—C310—C3114.1 (11)
C327—C331—C330—N3110.0 (10)C329—N311—C330—C3310.1 (11)
C335—C334—C326—N308179.4 (4)C301—N301—C305—C3040.1 (14)
C335—C334—C326—N3101.0 (7)C312—N305—C311—C3104.0 (12)
C335—C334—C333—C3322.0 (9)C322—C321—C320—C3190.4 (13)
C326—N308—C324—N3090.7 (7)C314—N306—C318—C3172.5 (18)
C326—N308—C324—C321178.9 (5)C328—C327—C325—N30923.6 (8)
C326—N310—C325—N3091.6 (7)C328—C327—C325—N310153.9 (6)
C326—N310—C325—C327175.7 (4)C328—C327—C331—C3300.5 (10)
C326—C334—C335—C336176.0 (4)C320—C321—C322—C3232.1 (12)
C326—C334—C333—C332176.9 (5)C319—N307—C323—C3224.7 (13)
C336—N312—C332—C3334.0 (9)C318—N306—C314—C3151.1 (17)
C325—N309—C324—N3080.6 (7)C323—N307—C319—C3202.4 (16)
C325—N309—C324—C321177.6 (5)C317—C316—C315—C3141.2 (14)
C325—N310—C326—N3083.3 (7)Zniv—N311—C330—C331177.4 (5)
C325—N310—C326—C334176.3 (4)Zniv—N311—C329—C328178.2 (8)
C325—C327—C331—C330177.9 (5)Zn—N301—C305—C304173.7 (7)
C325—C327—C328—C329177.4 (7)Zn—N301—C301—C302175.2 (9)
C307—N303—C306—N3027.0 (9)Zn43iii—N305—C311—C310169.8 (6)
C307—N303—C306—C303177.4 (6)Zn43iii—N305—C312—C313167.6 (8)
C307—N304—C308—N3026.5 (10)Zn43—N312—C336—C335165.2 (4)
C307—N304—C308—C316173.9 (6)Zn43—N312—C332—C333164.6 (5)
C307—C309—C310—C311176.3 (7)Zn32—N306—C314—C315178.8 (9)
C307—C309—C313—C312178.4 (8)Zn32—N306—C318—C317179.8 (9)
N306—C318—C317—C3163.3 (18)Zn32—N307—C319—C320177.3 (8)
C309—C310—C311—N3051.2 (12)Zn32—N307—C323—C322179.6 (7)
C309—C313—C312—N3053.4 (16)Zn51iv—N311—C330—C331172.8 (14)
C308—N302—C306—N3033.2 (9)Zn51iv—N311—C329—C328175.2 (12)
C308—N302—C306—C303178.8 (6)Zn51—N301—C305—C304160.7 (10)
C308—N304—C307—N3032.2 (10)Zn51—N301—C301—C302162.3 (11)
C308—N304—C307—C309176.2 (6)Zn52—N306—C314—C315174.3 (12)
C308—C316—C315—C314176.2 (9)Zn52—N306—C318—C317169.7 (16)
C308—C316—C317—C318177.7 (9)Zn52—N307—C319—C320151.4 (13)
C306—N302—C308—N3043.9 (10)Zn52—N307—C323—C322165.8 (11)
C306—N302—C308—C316176.5 (6)
Symmetry codes: (i) x, y+1, z+1/2; (ii) x+1/2, y1/2, z; (iii) x, y+1, z1/2; (iv) x1/2, 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 = 1615.89Dx = 1.423 Mg m3
Monoclinic, C2/cCu Kα radiation, λ = 1.54184 Å
a = 34.3373 (11) ÅCell parameters from 8602 reflections
b = 15.0894 (3) Åθ = 2.6–73.9°
c = 29.5872 (11) ŵ = 20.61 mm1
β = 100.291 (3)°T = 100 K
V = 15083.4 (8) Å3Block, colourless
Z = 80.21 × 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 HF9808 reflections with I > 2σ(I)
Arc)Sec VHF Varimax focusing mirrors monochromatorRint = 0.035
Detector resolution: 10 pixels mm-1θmax = 68.3°, θmin = 2.6°
profile data from ω–scansh = 4041
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 = 189
Tmin = 0.149, Tmax = 0.410l = 3534
44524 measured reflections
Refinement top
Refinement on F2Primary atom site location: dual
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.075H-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 reflectionsΔρmax = 1.49 e Å3
733 parametersΔρmin = 0.92 e Å3
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
xyzUiso*/UeqOcc. (<1)
I3030.61502 (9)0.23823 (17)0.05329 (11)0.0750 (5)0.5736
I3040.52522 (8)0.1550 (2)0.13984 (7)0.0799 (6)0.5736
I3020.8771 (2)0.2365 (4)0.4333 (4)0.219 (4)0.5378
I4060.62497 (9)0.65580 (17)0.19165 (10)0.1066 (7)0.475 (3)
Zn320.57973 (15)0.1258 (4)0.09438 (18)0.0594 (9)0.5736
I4050.73014 (9)0.7318 (2)0.29477 (14)0.1205 (9)0.475 (3)
I3010.83866 (12)0.0421 (3)0.53720 (15)0.171 (2)0.5378
Zn310.8633 (3)0.0844 (6)0.4630 (3)0.122 (2)0.5378
Zn430.66971 (14)0.6373 (4)0.26889 (17)0.0843 (11)0.475 (3)
N3120.56042 (19)1.0242 (4)0.5492 (2)0.0713 (15)
N3080.5661 (2)0.7773 (4)0.4400 (2)0.0802 (18)
N3050.6200 (2)0.0507 (4)0.1408 (2)0.0812 (18)
N3020.73231 (19)0.1894 (4)0.3166 (2)0.0779 (17)
N3030.71890 (18)0.0528 (4)0.2772 (2)0.0788 (18)
N3090.5333 (2)0.6436 (4)0.4181 (3)0.086 (2)
N3040.68188 (19)0.1803 (4)0.2510 (3)0.0800 (18)
N3100.5139 (2)0.7330 (4)0.4768 (2)0.0787 (18)
N3110.4153 (3)0.4862 (6)0.4583 (4)0.115 (3)
C3350.5239 (2)0.8914 (5)0.5289 (3)0.0722 (19)
H3350.5033790.8522600.5336900.087*
C3260.5426 (2)0.7889 (5)0.4693 (3)0.073 (2)
C3340.5470 (2)0.8719 (5)0.4968 (3)0.0729 (19)
C3270.4780 (3)0.5992 (5)0.4536 (3)0.083 (2)
N3010.8256 (3)0.0291 (5)0.4079 (4)0.127 (4)
C3080.7048 (2)0.2247 (5)0.2843 (3)0.079 (2)
C3360.5309 (2)0.9686 (5)0.5541 (3)0.0719 (18)
H3360.5142750.9828560.5755690.086*
N3060.6863 (3)0.5026 (5)0.2788 (4)0.120 (3)
C3250.5106 (3)0.6610 (5)0.4495 (3)0.081 (2)
C3090.6673 (2)0.0431 (4)0.2102 (3)0.074 (2)
C3070.6909 (2)0.0939 (5)0.2483 (3)0.077 (2)
C3330.5761 (3)0.9330 (6)0.4897 (3)0.089 (2)
H3330.5920380.9237530.4670020.106*
C3110.6495 (3)0.0905 (5)0.1690 (3)0.089 (3)
H3110.6540910.1518820.1651040.107*
C3240.5613 (3)0.7031 (6)0.4151 (3)0.084 (2)
C3160.6995 (3)0.3221 (5)0.2847 (3)0.084 (2)
C3100.6734 (3)0.0450 (5)0.2034 (3)0.089 (3)
H3100.6944520.0750190.2226400.107*
C3060.7382 (2)0.1023 (4)0.3115 (3)0.076 (2)
C3310.4624 (3)0.5945 (6)0.4912 (4)0.093 (3)
H3310.4726600.6309180.5167730.112*
N3070.6381 (4)0.6567 (6)0.3217 (4)0.117 (3)
C3210.5875 (3)0.6870 (6)0.3825 (3)0.092 (3)
C3030.7682 (3)0.0573 (5)0.3450 (3)0.092 (3)
C3320.5804 (3)1.0080 (6)0.5178 (4)0.091 (2)
H3320.5998361.0503170.5131040.109*
C3040.7923 (3)0.1030 (5)0.3801 (3)0.100 (3)
H3040.7893320.1649670.3838690.121*
C3300.4312 (3)0.5368 (6)0.4941 (5)0.110 (4)
H3300.4209810.5333480.5218820.132*
C3150.7195 (3)0.3765 (6)0.3162 (5)0.111 (4)
H3150.7380610.3525380.3408690.133*
C3020.7742 (3)0.0330 (5)0.3426 (4)0.122 (5)
H3020.7577910.0668400.3196490.146*
C3050.8208 (3)0.0557 (6)0.4093 (4)0.123 (5)
H3050.8381990.0879270.4320810.147*
C3010.8034 (3)0.0743 (6)0.3728 (5)0.132 (5)
H3010.8082190.1356450.3691950.159*
C3280.4617 (4)0.5500 (9)0.4147 (5)0.131 (4)
H3280.4707570.5556930.3862970.157*
C3200.5799 (4)0.6223 (7)0.3486 (4)0.113 (3)
H3200.5564330.5879310.3455360.135*
C3220.6210 (5)0.7373 (8)0.3846 (5)0.130 (5)
H3220.6265040.7845720.4059840.156*
C3130.6396 (3)0.0840 (5)0.1777 (4)0.122 (4)
H3130.6365800.1465930.1779720.146*
C3140.7134 (4)0.4679 (7)0.3135 (6)0.130 (5)
H3140.7281200.5059070.3357950.156*
C3190.6058 (5)0.6085 (9)0.3202 (5)0.128 (4)
H3190.6006350.5621500.2981590.154*
C3230.6467 (5)0.7173 (8)0.3546 (6)0.133 (5)
H3230.6711710.7480220.3577290.160*
C3120.6169 (4)0.0353 (6)0.1457 (5)0.141 (6)
H3120.5970260.0652110.1247940.170*
C3180.6647 (5)0.4496 (7)0.2496 (5)0.149 (6)
H3180.6439050.4735060.2273870.179*
C3170.6715 (5)0.3596 (7)0.2507 (4)0.136 (5)
H3170.6568670.3227520.2276910.164*
I4020.8836 (3)0.2408 (5)0.4163 (5)0.194 (4)0.4071
Zn410.8690 (4)0.0969 (8)0.4519 (4)0.158 (6)0.4071
I4010.84548 (17)0.0817 (4)0.5277 (3)0.189 (3)0.4071
I3060.6482 (3)0.6756 (3)0.20396 (17)0.248 (4)0.483 (3)
Zn330.6854 (3)0.6407 (3)0.2850 (3)0.155 (4)0.483 (3)
I3050.74817 (19)0.7163 (2)0.3201 (3)0.224 (3)0.483 (3)
I5020.9029 (4)0.2311 (8)0.3937 (4)0.080*0.0551
I5010.8488 (4)0.1266 (9)0.5116 (4)0.080*0.0551
Zn510.8749 (12)0.112 (3)0.4358 (12)0.080*0.0551
I5050.7621 (5)0.6945 (13)0.3523 (5)0.080*0.0412 (16)
I5060.6774 (4)0.7053 (12)0.2245 (6)0.080*0.0412 (16)
Zn530.7014 (12)0.644 (3)0.3065 (13)0.080*0.0412 (16)
C3290.4314 (4)0.4923 (9)0.4201 (6)0.135 (5)
H3290.4212520.4544370.3951270.162*
Zn420.5766 (2)0.1232 (7)0.1003 (3)0.106 (4)0.3704
I4030.6160 (2)0.2344 (4)0.0627 (2)0.144 (3)0.3704
I4040.52118 (18)0.1522 (5)0.1407 (2)0.156 (3)0.3704
I5030.6289 (5)0.2199 (12)0.0580 (6)0.080*0.056
I5040.5227 (7)0.1721 (13)0.1486 (9)0.080*0.056
Zn520.5769 (8)0.119 (5)0.0964 (16)0.080*0.056
C8090.5625 (17)0.331 (3)0.2325 (13)0.118 (12)0.1707
H80A0.5369900.3491600.2409440.141*0.1707
H80B0.5842170.3568930.2553140.141*0.1707
C8080.5659 (15)0.229 (3)0.2323 (15)0.116 (13)0.1707
H80C0.5913390.2119620.2234940.139*0.1707
H80D0.5654320.2060460.2634360.139*0.1707
C8070.5313 (16)0.190 (3)0.1980 (16)0.121 (13)0.1707
H80E0.5333980.1241800.1983020.146*0.1707
H80F0.5059080.2059680.2071370.146*0.1707
C8120.5321 (15)0.224 (2)0.1493 (14)0.107 (11)0.1707
H81A0.5562920.2029450.1389170.128*0.1707
H81B0.5088630.2011320.1277850.128*0.1707
C8110.5313 (12)0.326 (2)0.1487 (14)0.098 (11)0.1707
H81C0.5055640.3469470.1552870.117*0.1707
H81D0.5337600.3472980.1176410.117*0.1707
C8100.5650 (13)0.366 (2)0.1842 (15)0.103 (11)0.1707
H81E0.5908640.3494110.1763010.124*0.1707
H81F0.5629560.4313640.1837320.124*0.1707
C8010.6331 (8)0.065 (2)0.3075 (11)0.095 (8)0.2298
H80G0.6573010.0563520.2942450.115*0.2298
H80H0.6387840.1113610.3315050.115*0.2298
C8060.5999 (10)0.098 (3)0.2698 (12)0.109 (9)0.2298
H80I0.6062520.1583610.2606640.131*0.2298
H80J0.5985860.0589230.2425600.131*0.2298
C8050.5593 (10)0.099 (3)0.2843 (16)0.127 (11)0.2298
H80K0.5587870.1452570.3077690.153*0.2298
H80L0.5386040.1124910.2574560.153*0.2298
C8040.5510 (9)0.008 (2)0.3041 (16)0.125 (11)0.2298
H80M0.5244970.0078320.3128420.149*0.2298
H80N0.5516630.0389600.2808570.149*0.2298
C8030.5832 (11)0.010 (3)0.3467 (14)0.143 (12)0.2298
H80P0.5848450.0408160.3683670.171*0.2298
H80O0.5767710.0638820.3627760.171*0.2298
C8020.6229 (10)0.021 (3)0.3295 (17)0.133 (11)0.2298
H80Q0.6206140.0700580.3067760.160*0.2298
H80R0.6441490.0367190.3556010.160*0.2298
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
I3030.0873 (10)0.0442 (8)0.0906 (8)0.0021 (6)0.0084 (10)0.0028 (6)
I3040.0845 (10)0.0856 (15)0.0673 (10)0.0202 (9)0.0072 (9)0.0038 (9)
I3020.182 (5)0.0643 (16)0.327 (7)0.007 (2)0.183 (5)0.021 (2)
I4060.1534 (15)0.0568 (8)0.0998 (10)0.0096 (8)0.0038 (10)0.0081 (6)
Zn320.068 (2)0.0397 (17)0.0638 (13)0.0000 (14)0.0050 (13)0.0015 (10)
I4050.1190 (14)0.0558 (9)0.188 (2)0.0189 (8)0.0298 (13)0.0377 (10)
I3010.1002 (13)0.231 (5)0.167 (2)0.021 (2)0.0196 (13)0.118 (3)
Zn310.083 (2)0.086 (5)0.168 (4)0.030 (2)0.056 (3)0.050 (3)
Zn430.1032 (18)0.0391 (13)0.104 (2)0.0029 (11)0.0006 (16)0.0072 (13)
N3120.075 (4)0.058 (3)0.073 (3)0.006 (3)0.007 (3)0.004 (3)
N3080.088 (4)0.058 (3)0.081 (4)0.003 (3)0.021 (4)0.005 (3)
N3050.079 (4)0.050 (3)0.098 (4)0.005 (3)0.029 (3)0.005 (3)
N3020.073 (3)0.044 (3)0.104 (4)0.010 (3)0.018 (3)0.003 (3)
N3030.067 (3)0.041 (3)0.111 (5)0.004 (2)0.032 (3)0.006 (3)
N3090.094 (5)0.058 (4)0.087 (4)0.008 (3)0.033 (4)0.007 (3)
N3040.077 (4)0.038 (3)0.110 (5)0.001 (3)0.024 (3)0.010 (3)
N3100.081 (4)0.056 (3)0.083 (4)0.002 (3)0.029 (3)0.002 (3)
N3110.089 (5)0.071 (5)0.158 (8)0.013 (4)0.055 (6)0.015 (5)
C3350.069 (4)0.057 (4)0.079 (4)0.007 (3)0.020 (4)0.003 (3)
C3260.079 (5)0.054 (4)0.074 (4)0.004 (3)0.021 (4)0.000 (3)
C3340.070 (4)0.058 (4)0.078 (4)0.001 (3)0.018 (4)0.001 (3)
C3270.077 (5)0.050 (4)0.104 (6)0.001 (3)0.036 (5)0.002 (4)
N3010.101 (5)0.063 (4)0.180 (9)0.029 (4)0.074 (6)0.036 (5)
C3080.078 (4)0.040 (3)0.107 (5)0.005 (3)0.013 (4)0.003 (3)
C3360.069 (4)0.063 (4)0.076 (4)0.000 (3)0.010 (3)0.000 (3)
N3060.140 (8)0.048 (4)0.167 (9)0.009 (4)0.016 (7)0.005 (5)
C3250.088 (5)0.052 (4)0.085 (5)0.001 (4)0.037 (4)0.001 (3)
C3090.068 (4)0.041 (3)0.099 (5)0.003 (3)0.024 (4)0.001 (3)
C3070.067 (4)0.043 (3)0.108 (5)0.008 (3)0.021 (4)0.005 (3)
C3330.095 (6)0.069 (5)0.099 (6)0.029 (4)0.012 (5)0.011 (4)
C3110.094 (5)0.050 (4)0.104 (6)0.006 (4)0.032 (5)0.004 (4)
C3240.089 (5)0.062 (4)0.086 (5)0.003 (4)0.025 (4)0.002 (4)
C3160.095 (5)0.042 (4)0.111 (6)0.001 (4)0.008 (5)0.005 (4)
C3100.085 (5)0.053 (4)0.110 (6)0.008 (4)0.036 (4)0.001 (4)
C3060.070 (4)0.039 (3)0.105 (5)0.006 (3)0.016 (4)0.004 (3)
C3310.084 (5)0.062 (5)0.118 (7)0.017 (4)0.026 (5)0.006 (5)
N3070.167 (10)0.060 (4)0.128 (7)0.023 (5)0.040 (7)0.004 (4)
C3210.115 (7)0.067 (5)0.088 (5)0.014 (5)0.001 (5)0.005 (4)
C3030.079 (5)0.052 (4)0.121 (6)0.013 (3)0.043 (5)0.011 (4)
C3320.089 (5)0.067 (5)0.115 (7)0.023 (4)0.012 (5)0.017 (5)
C3040.110 (6)0.048 (4)0.118 (6)0.019 (4)0.047 (5)0.016 (4)
C3300.092 (6)0.063 (5)0.150 (9)0.012 (4)0.043 (6)0.013 (5)
C3150.104 (7)0.049 (4)0.164 (10)0.007 (4)0.018 (7)0.005 (5)
C3020.102 (6)0.041 (4)0.185 (10)0.006 (4)0.077 (7)0.000 (5)
C3050.115 (7)0.063 (5)0.154 (9)0.035 (5)0.074 (7)0.026 (5)
C3010.109 (7)0.053 (4)0.194 (11)0.009 (5)0.080 (8)0.020 (6)
C3280.124 (8)0.113 (9)0.135 (9)0.039 (7)0.032 (7)0.029 (7)
C3200.140 (9)0.083 (7)0.108 (7)0.005 (6)0.004 (7)0.024 (6)
C3220.160 (12)0.084 (7)0.154 (11)0.041 (7)0.048 (10)0.033 (7)
C3130.126 (7)0.038 (4)0.164 (9)0.010 (4)0.074 (7)0.005 (5)
C3140.123 (9)0.061 (5)0.202 (14)0.024 (6)0.018 (9)0.036 (7)
C3190.170 (12)0.088 (7)0.131 (10)0.009 (8)0.037 (9)0.023 (7)
C3230.168 (13)0.076 (7)0.168 (12)0.018 (7)0.064 (11)0.009 (7)
C3120.150 (9)0.049 (4)0.175 (10)0.004 (5)0.107 (9)0.005 (5)
C3180.219 (16)0.054 (5)0.150 (10)0.032 (7)0.035 (10)0.014 (6)
C3170.200 (13)0.053 (5)0.129 (9)0.024 (6)0.045 (9)0.001 (5)
I4020.136 (2)0.0457 (15)0.343 (10)0.0007 (14)0.111 (4)0.023 (3)
Zn410.124 (7)0.057 (3)0.235 (12)0.023 (4)0.122 (7)0.041 (5)
I4010.129 (3)0.160 (4)0.235 (5)0.045 (3)0.085 (3)0.102 (3)
I3060.496 (10)0.109 (3)0.177 (4)0.157 (4)0.164 (5)0.077 (2)
Zn330.289 (11)0.0385 (17)0.165 (6)0.020 (5)0.113 (7)0.004 (4)
I3050.275 (6)0.0723 (19)0.382 (9)0.070 (3)0.219 (6)0.088 (3)
C3290.123 (9)0.106 (9)0.154 (11)0.045 (7)0.037 (8)0.037 (8)
Zn420.100 (6)0.059 (4)0.129 (6)0.015 (4)0.064 (4)0.009 (4)
I4030.150 (4)0.0526 (17)0.190 (5)0.0186 (18)0.077 (3)0.021 (2)
I4040.155 (4)0.142 (5)0.144 (4)0.079 (3)0.048 (3)0.014 (3)
C8090.11 (3)0.10 (2)0.15 (3)0.00 (2)0.02 (2)0.03 (2)
C8080.10 (3)0.09 (2)0.15 (3)0.00 (2)0.03 (2)0.04 (2)
C8070.11 (3)0.09 (2)0.16 (3)0.00 (2)0.02 (2)0.04 (2)
C8120.09 (2)0.08 (2)0.15 (3)0.013 (17)0.02 (2)0.031 (19)
C8110.07 (2)0.08 (2)0.14 (3)0.011 (16)0.029 (19)0.041 (19)
C8100.09 (2)0.07 (2)0.14 (3)0.026 (17)0.015 (19)0.029 (18)
C8010.13 (2)0.074 (16)0.099 (18)0.012 (15)0.054 (15)0.031 (14)
C8060.14 (2)0.084 (19)0.11 (2)0.012 (17)0.053 (16)0.001 (16)
C8050.13 (2)0.11 (2)0.15 (3)0.028 (19)0.053 (19)0.01 (2)
C8040.11 (2)0.10 (2)0.18 (3)0.019 (18)0.076 (18)0.01 (2)
C8030.14 (2)0.13 (3)0.18 (3)0.04 (2)0.085 (19)0.04 (2)
C8020.13 (2)0.12 (2)0.17 (3)0.043 (18)0.067 (19)0.041 (19)
Geometric parameters (Å, º) top
I303—Zn322.520 (5)C303—C3021.381 (12)
I304—Zn322.531 (5)C332—H3320.9500
I302—Zn312.532 (9)C304—H3040.9500
I406—Zn432.531 (5)C304—C3051.383 (12)
Zn32—N312i2.064 (9)C330—H3300.9500
Zn32—N3052.099 (8)C315—H3150.9500
I405—Zn432.522 (5)C315—C3141.396 (15)
I301—Zn312.570 (9)C302—H3020.9500
Zn31—N311ii2.107 (14)C302—C3011.370 (12)
Zn31—N3012.069 (10)C305—H3050.9500
Zn43—N3062.117 (10)C301—H3010.9500
Zn43—N3072.077 (12)C328—H3280.9500
N312—C3361.345 (10)C328—C3291.39 (2)
N312—C3321.274 (12)C320—H3200.9500
N312—Zn42iii2.128 (13)C320—C3191.344 (18)
N312—Zn52iii2.01 (8)C322—H3220.9500
N308—C3261.299 (11)C322—C3231.392 (19)
N308—C3241.334 (11)C313—H3130.9500
N305—C3111.335 (9)C313—C3121.334 (12)
N305—C3121.311 (11)C314—H3140.9500
N305—Zn422.053 (10)C319—H3190.9500
N305—Zn522.070 (18)C323—H3230.9500
N302—C3081.329 (10)C312—H3120.9500
N302—C3061.343 (9)C318—H3180.9500
N303—C3071.321 (9)C318—C3171.379 (14)
N303—C3061.336 (10)C317—H3170.9500
N309—C3251.342 (13)I402—Zn412.503 (11)
N309—C3241.332 (12)Zn41—I4012.524 (13)
N304—C3081.326 (10)I306—Zn332.561 (9)
N304—C3071.346 (9)Zn33—I3052.496 (9)
N310—C3261.344 (11)I502—Zn512.48 (4)
N310—C3251.345 (10)I501—Zn512.57 (3)
N311—C3301.341 (15)I505—Zn532.40 (4)
N311—Zn41iv2.008 (17)I506—Zn532.59 (4)
N311—Zn51iv2.06 (4)C329—H3290.9500
N311—C3291.344 (19)Zn42—I4032.535 (10)
C335—H3350.9500Zn42—I4042.460 (10)
C335—C3341.372 (12)I503—Zn522.74 (4)
C335—C3361.381 (11)I504—Zn522.74 (4)
C326—C3341.487 (11)C809—H80A0.9900
C334—C3331.404 (12)C809—H80B0.9900
C327—C3251.478 (13)C809—C8081.544 (13)
C327—C3311.320 (14)C809—C8101.537 (13)
C327—C3281.402 (14)C808—H80C0.9900
N301—C3051.292 (13)C808—H80D0.9900
N301—C3011.355 (13)C808—C8071.540 (13)
N301—Zn412.067 (12)C807—H80E0.9900
N301—Zn512.15 (4)C807—H80F0.9900
C308—C3161.482 (10)C807—C8121.537 (13)
C336—H3360.9500C812—H81A0.9900
N306—C3141.358 (18)C812—H81B0.9900
N306—C3181.308 (16)C812—C8111.537 (13)
N306—Zn332.093 (9)C811—H81C0.9900
N306—Zn532.31 (5)C811—H81D0.9900
C309—C3071.479 (10)C811—C8101.540 (13)
C309—C3101.367 (11)C810—H81E0.9900
C309—C3131.373 (11)C810—H81F0.9900
C333—H3330.9500C801—H80G0.9900
C333—C3321.397 (12)C801—H80H0.9900
C311—H3110.9500C801—C8061.525 (13)
C311—C3101.373 (11)C801—C8021.528 (13)
C324—C3211.453 (14)C806—H80I0.9900
C316—C3151.337 (14)C806—H80J0.9900
C316—C3171.380 (14)C806—C8051.528 (13)
C310—H3100.9500C805—H80K0.9900
C306—C3031.464 (10)C805—H80L0.9900
C331—H3310.9500C805—C8041.536 (13)
C331—C3301.396 (14)C804—H80M0.9900
N307—C3191.320 (17)C804—H80N0.9900
N307—C3231.330 (17)C804—C8031.543 (13)
N307—Zn332.123 (12)C803—H80P0.9900
N307—Zn532.31 (4)C803—H80O0.9900
C321—C3201.389 (14)C803—C8021.550 (13)
C321—C3221.369 (16)C802—H80Q0.9900
C303—C3041.390 (11)C802—H80R0.9900
I303—Zn32—I304127.2 (2)C327—C328—H328122.1
N312i—Zn32—I303108.3 (3)C329—C328—C327115.8 (14)
N312i—Zn32—I304106.9 (3)C329—C328—H328122.1
N312i—Zn32—N30596.9 (3)C321—C320—H320120.0
N305—Zn32—I303111.3 (3)C319—C320—C321120.1 (13)
N305—Zn32—I304102.1 (3)C319—C320—H320120.0
I302—Zn31—I301129.2 (5)C321—C322—H322120.9
N311ii—Zn31—I302102.8 (5)C321—C322—C323118.2 (11)
N311ii—Zn31—I301110.1 (6)C323—C322—H322120.9
N301—Zn31—I302102.8 (5)C309—C313—H313120.2
N301—Zn31—I301108.5 (5)C312—C313—C309119.5 (7)
N301—Zn31—N311ii99.4 (5)C312—C313—H313120.2
I405—Zn43—I406123.1 (3)N306—C314—C315120.0 (11)
N306—Zn43—I406109.7 (4)N306—C314—H314120.0
N306—Zn43—I405108.3 (4)C315—C314—H314120.0
N307—Zn43—I406110.4 (4)N307—C319—C320122.5 (12)
N307—Zn43—I405101.8 (4)N307—C319—H319118.8
N307—Zn43—N306101.3 (5)C320—C319—H319118.8
Zn32iii—N312—Zn42iii5.9 (3)N307—C323—C322122.2 (13)
C336—N312—Zn32iii123.6 (6)N307—C323—H323118.9
C336—N312—Zn42iii117.8 (6)C322—C323—H323118.9
C336—N312—Zn52iii119.5 (9)N305—C312—C313125.1 (8)
C332—N312—Zn32iii117.5 (6)N305—C312—H312117.4
C332—N312—C336118.4 (7)C313—C312—H312117.4
C332—N312—Zn42iii123.2 (6)N306—C318—H318119.6
C332—N312—Zn52iii121.5 (9)N306—C318—C317120.8 (12)
C326—N308—C324116.8 (8)C317—C318—H318119.6
C311—N305—Zn32120.2 (5)C316—C317—H317119.5
C311—N305—Zn42121.0 (6)C318—C317—C316120.9 (11)
C311—N305—Zn52123 (2)C318—C317—H317119.5
C312—N305—Zn32123.4 (5)N311ii—Zn41—N301102.8 (6)
C312—N305—C311116.3 (7)N311ii—Zn41—I402111.5 (7)
C312—N305—Zn42121.8 (6)N311ii—Zn41—I401103.6 (7)
C312—N305—Zn52120 (2)N301—Zn41—I402109.8 (6)
C308—N302—C306114.4 (6)N301—Zn41—I401101.9 (6)
C307—N303—C306115.7 (6)I402—Zn41—I401124.9 (7)
C324—N309—C325115.5 (7)N306—Zn33—N307100.5 (5)
C308—N304—C307114.9 (6)N306—Zn33—I30697.8 (4)
C326—N310—C325113.3 (8)N306—Zn33—I305117.7 (5)
C330—N311—Zn31iv117.6 (11)N307—Zn33—I30699.0 (4)
C330—N311—Zn41iv129.2 (12)N307—Zn33—I305114.7 (4)
C330—N311—Zn51iv145.1 (14)I305—Zn33—I306123.1 (3)
C330—N311—C329117.2 (10)N311ii—Zn51—N30198.4 (17)
C329—N311—Zn31iv124.8 (8)N311ii—Zn51—I502112.6 (16)
C329—N311—Zn41iv113.7 (9)N311ii—Zn51—I50195.8 (14)
C329—N311—Zn51iv97.6 (11)N301—Zn51—I502125.3 (17)
C334—C335—H335120.3N301—Zn51—I50190.7 (13)
C334—C335—C336119.4 (7)I502—Zn51—I501127.1 (17)
C336—C335—H335120.3N306—Zn53—I505128 (2)
N308—C326—N310125.9 (7)N306—Zn53—I50689.1 (13)
N308—C326—C334117.7 (7)N307—Zn53—N30689.2 (15)
N310—C326—C334116.3 (8)N307—Zn53—I505128.2 (19)
C335—C334—C326123.1 (7)N307—Zn53—I50689.9 (14)
C335—C334—C333118.5 (7)I505—Zn53—I506120.9 (18)
C333—C334—C326118.4 (8)N311—C329—C328124.7 (11)
C331—C327—C325122.0 (8)N311—C329—H329117.7
C331—C327—C328120.1 (10)C328—C329—H329117.7
C328—C327—C325117.7 (11)N312i—Zn42—I403104.1 (4)
C305—N301—Zn31116.0 (7)N312i—Zn42—I404110.1 (5)
C305—N301—C301117.8 (8)N305—Zn42—N312i96.4 (5)
C305—N301—Zn41123.4 (7)N305—Zn42—I403102.8 (4)
C305—N301—Zn51131.2 (12)N305—Zn42—I404110.8 (5)
C301—N301—Zn31126.0 (7)I404—Zn42—I403128.0 (5)
C301—N301—Zn41118.5 (8)N312i—Zn52—N305100 (3)
C301—N301—Zn51107.4 (12)N312i—Zn52—I503103.3 (15)
N302—C308—C316117.7 (7)N312i—Zn52—I504117.8 (19)
N304—C308—N302125.6 (6)N305—Zn52—I50395.4 (12)
N304—C308—C316116.6 (7)N305—Zn52—I504105.5 (14)
N312—C336—C335121.9 (8)I504—Zn52—I503129 (3)
N312—C336—H336119.1H80A—C809—H80B108.4
C335—C336—H336119.1C808—C809—H80A110.0
C314—N306—Zn43127.3 (8)C808—C809—H80B110.0
C314—N306—Zn33109.7 (8)C810—C809—H80A110.0
C314—N306—Zn5390.5 (12)C810—C809—H80B110.0
C318—N306—Zn43112.8 (8)C810—C809—C808108 (2)
C318—N306—C314119.6 (9)C809—C808—H80C109.7
C318—N306—Zn33130.5 (9)C809—C808—H80D109.7
C318—N306—Zn53149.8 (13)H80C—C808—H80D108.2
N309—C325—N310125.2 (8)C807—C808—C809109.9 (19)
N309—C325—C327118.3 (7)C807—C808—H80C109.7
N310—C325—C327116.5 (10)C807—C808—H80D109.7
C310—C309—C307122.5 (6)C808—C807—H80E109.6
C310—C309—C313116.1 (7)C808—C807—H80F109.6
C313—C309—C307121.2 (6)H80E—C807—H80F108.1
N303—C307—N304124.3 (7)C812—C807—C808110.2 (19)
N303—C307—C309119.1 (6)C812—C807—H80E109.6
N304—C307—C309116.6 (6)C812—C807—H80F109.6
C334—C333—H333121.7C807—C812—H81A109.6
C332—C333—C334116.6 (9)C807—C812—H81B109.6
C332—C333—H333121.7H81A—C812—H81B108.1
N305—C311—H311119.2C811—C812—C807110.3 (18)
N305—C311—C310121.7 (7)C811—C812—H81A109.6
C310—C311—H311119.2C811—C812—H81B109.6
N308—C324—C321118.5 (9)C812—C811—H81C109.2
N309—C324—N308123.3 (10)C812—C811—H81D109.2
N309—C324—C321118.2 (8)C812—C811—C810111.9 (18)
C315—C316—C308124.4 (8)H81C—C811—H81D107.9
C315—C316—C317117.5 (8)C810—C811—H81C109.2
C317—C316—C308118.1 (8)C810—C811—H81D109.2
C309—C310—C311120.5 (7)C809—C810—C811110.0 (18)
C309—C310—H310119.7C809—C810—H81E109.7
C311—C310—H310119.7C809—C810—H81F109.7
N302—C306—C303118.6 (7)C811—C810—H81E109.7
N303—C306—N302124.7 (6)C811—C810—H81F109.7
N303—C306—C303116.7 (6)H81E—C810—H81F108.2
C327—C331—H331119.4H80G—C801—H80H107.8
C327—C331—C330121.1 (10)C806—C801—H80G109.0
C330—C331—H331119.4C806—C801—H80H109.0
C319—N307—Zn43116.5 (9)C806—C801—C802112.9 (19)
C319—N307—C323118.6 (12)C802—C801—H80G109.0
C319—N307—Zn33129.4 (9)C802—C801—H80H109.0
C319—N307—Zn53139.7 (14)C801—C806—H80I108.9
C323—N307—Zn43124.8 (10)C801—C806—H80J108.9
C323—N307—Zn33111.2 (10)C801—C806—C805113.3 (17)
C323—N307—Zn5396.1 (14)H80I—C806—H80J107.7
C320—C321—C324122.6 (11)C805—C806—H80I108.9
C322—C321—C324119.4 (9)C805—C806—H80J108.9
C322—C321—C320118.0 (11)C806—C805—H80K109.7
C304—C303—C306122.0 (7)C806—C805—H80L109.7
C302—C303—C306121.0 (7)C806—C805—C804109.8 (17)
C302—C303—C304117.0 (7)H80K—C805—H80L108.2
N312—C332—C333125.1 (8)C804—C805—H80K109.7
N312—C332—H332117.5C804—C805—H80L109.7
C333—C332—H332117.5C805—C804—H80M110.1
C303—C304—H304120.9C805—C804—H80N110.1
C305—C304—C303118.2 (8)C805—C804—C803108.1 (18)
C305—C304—H304120.9H80M—C804—H80N108.4
N311—C330—C331120.9 (13)C803—C804—H80M110.1
N311—C330—H330119.5C803—C804—H80N110.1
C331—C330—H330119.5C804—C803—H80P110.3
C316—C315—H315119.6C804—C803—H80O110.3
C316—C315—C314120.8 (11)C804—C803—C802107.1 (18)
C314—C315—H315119.6H80P—C803—H80O108.5
C303—C302—H302119.6C802—C803—H80P110.3
C301—C302—C303120.9 (8)C802—C803—H80O110.3
C301—C302—H302119.6C801—C802—C803108.9 (17)
N301—C305—C304124.7 (8)C801—C802—H80Q109.9
N301—C305—H305117.6C801—C802—H80R109.9
C304—C305—H305117.6C803—C802—H80Q109.9
N301—C301—C302121.1 (9)C803—C802—H80R109.9
N301—C301—H301119.4H80Q—C802—H80R108.3
C302—C301—H301119.4
Zn32iii—N312—C336—C335166.8 (5)C310—C309—C313—C3129 (2)
Zn32iii—N312—C332—C333167.9 (8)C306—N302—C308—N3045.3 (14)
Zn32—N305—C311—C310172.1 (8)C306—N302—C308—C316173.7 (8)
Zn32—N305—C312—C313173.3 (13)C306—N303—C307—N3041.5 (14)
Zn31iv—N311—C330—C331171.4 (7)C306—N303—C307—C309178.1 (8)
Zn31iv—N311—C329—C328168.9 (11)C306—C303—C304—C305177.8 (11)
Zn31—N301—C305—C304168.9 (11)C306—C303—C302—C301177.2 (13)
Zn31—N301—C301—C302168.0 (12)C331—C327—C325—N309158.7 (8)
Zn43—N306—C314—C315176.8 (10)C331—C327—C325—N31024.1 (11)
Zn43—N306—C318—C317179.3 (14)C331—C327—C328—C3295.4 (17)
Zn43—N307—C319—C320171.2 (11)C321—C320—C319—N3073 (2)
Zn43—N307—C323—C322169.2 (11)C321—C322—C323—N3076 (2)
N308—C326—C334—C335179.9 (6)C303—C304—C305—N3014 (2)
N308—C326—C334—C3330.0 (10)C303—C302—C301—N3014 (2)
N308—C324—C321—C320166.2 (9)C332—N312—C336—C3355.5 (11)
N308—C324—C321—C32213.3 (14)C304—C303—C302—C3012 (2)
N305—C311—C310—C3090.8 (17)C330—N311—C329—C3283 (2)
N302—C308—C316—C3152.5 (16)C315—C316—C317—C3180 (2)
N302—C308—C316—C317178.7 (11)C302—C303—C304—C3051.1 (18)
N302—C306—C303—C3044.2 (15)C305—N301—C301—C3026 (2)
N302—C306—C303—C302176.9 (11)C301—N301—C305—C3046 (2)
N303—C306—C303—C304174.9 (10)C328—C327—C325—N30926.3 (12)
N303—C306—C303—C3024.0 (16)C328—C327—C325—N310150.9 (9)
N309—C324—C321—C32012.8 (13)C328—C327—C331—C3304.0 (14)
N309—C324—C321—C322167.6 (10)C320—C321—C322—C3234 (2)
N304—C308—C316—C315178.5 (11)C322—C321—C320—C3192.4 (18)
N304—C308—C316—C3170.4 (15)C313—C309—C307—N303175.9 (11)
N310—C326—C334—C3351.1 (10)C313—C309—C307—N3044.5 (15)
N310—C326—C334—C333179.0 (7)C313—C309—C310—C3117.7 (16)
C335—C334—C333—C3322.8 (12)C314—N306—C318—C3177 (3)
C326—N308—C324—N3092.1 (11)C319—N307—C323—C3226 (2)
C326—N308—C324—C321178.9 (7)C323—N307—C319—C3205 (2)
C326—N310—C325—N3090.7 (10)C312—N305—C311—C3104.8 (17)
C326—N310—C325—C327176.2 (6)C318—N306—C314—C3154 (2)
C326—C334—C333—C332177.1 (8)C317—C316—C315—C3142.8 (19)
C334—C335—C336—N3122.0 (10)Zn41iv—N311—C330—C331176.6 (8)
C334—C333—C332—N3120.7 (15)Zn41iv—N311—C329—C328175.0 (13)
C327—C331—C330—N3111.8 (14)Zn41—N301—C305—C304179.4 (12)
C327—C328—C329—N3115 (2)Zn41—N301—C301—C302179.9 (13)
C308—N302—C306—N3030.3 (13)Zn33—N306—C314—C315179.5 (11)
C308—N302—C306—C303179.4 (9)Zn33—N306—C318—C317177.2 (13)
C308—N304—C307—N3033.3 (14)Zn33—N307—C319—C320174.0 (10)
C308—N304—C307—C309177.1 (8)Zn33—N307—C323—C322177.5 (12)
C308—C316—C315—C314178.4 (11)Zn51iv—N311—C330—C331175 (2)
C308—C316—C317—C318178.8 (15)Zn51iv—N311—C329—C328179.9 (18)
C336—N312—C332—C3334.8 (14)Zn51—N301—C305—C304161.6 (15)
C336—C335—C334—C326177.7 (6)Zn51—N301—C301—C302167.4 (16)
C336—C335—C334—C3332.1 (11)Zn53—N306—C314—C315179.3 (16)
N306—C318—C317—C3165 (3)Zn53—N306—C318—C317179 (2)
C325—N309—C324—N3082.6 (11)Zn53—N307—C319—C320150.8 (18)
C325—N309—C324—C321178.4 (7)Zn53—N307—C323—C322165.0 (17)
C325—N310—C326—N3081.3 (10)C329—N311—C330—C3311.3 (15)
C325—N310—C326—C334177.6 (6)Zn42iii—N312—C336—C335165.7 (6)
C325—C327—C331—C330178.8 (8)Zn42iii—N312—C332—C333165.8 (8)
C325—C327—C328—C329179.5 (11)Zn42—N305—C311—C310165.1 (9)
C309—C313—C312—N3054 (3)Zn42—N305—C312—C313166.3 (14)
C307—N303—C306—N3023.4 (13)Zn52iii—N312—C336—C335165.7 (9)
C307—N303—C306—C303177.5 (9)Zn52iii—N312—C332—C333166.2 (11)
C307—N304—C308—N3027.0 (14)Zn52—N305—C311—C310168.5 (13)
C307—N304—C308—C316171.9 (8)Zn52—N305—C312—C313170.1 (18)
C307—C309—C310—C311176.8 (10)C809—C808—C807—C81260 (4)
C307—C309—C313—C312175.4 (13)C808—C809—C810—C81159 (4)
C311—N305—C312—C3134 (2)C808—C807—C812—C81156 (4)
C324—N308—C326—N3100.1 (11)C807—C812—C811—C81055 (4)
C324—N308—C326—C334178.9 (6)C812—C811—C810—C80957 (4)
C324—N309—C325—N3101.0 (10)C810—C809—C808—C80762 (4)
C324—N309—C325—C327178.0 (6)C801—C806—C805—C80452 (4)
C324—C321—C320—C319178.1 (11)C806—C801—C802—C80354 (4)
C324—C321—C322—C323176.6 (12)C806—C805—C804—C80361 (4)
C316—C315—C314—N3061 (2)C805—C804—C803—C80267 (3)
C310—C309—C307—N3030.6 (14)C804—C803—C802—C80163 (4)
C310—C309—C307—N304179.8 (9)C802—C801—C806—C80549 (4)
Symmetry codes: (i) x, y+1, z1/2; (ii) x+1/2, y1/2, z; (iii) x, y+1, z+1/2; (iv) x1/2, 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
C36H24I6N12Zn3F(000) = 5856
Mr = 1582.18Dx = 1.420 Mg m3
Monoclinic, C2/cCu Kα radiation, λ = 1.54184 Å
a = 33.994 (5) ÅCell parameters from 3407 reflections
b = 15.0640 (7) Åθ = 2.6–67.9°
c = 29.295 (5) ŵ = 20.99 mm1
β = 99.334 (15)°T = 100 K
V = 14803 (3) Å3Block, colourless
Z = 80.17 × 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 HF6347 reflections with I > 2σ(I)
Varimax focusing mirrors monochromatorRint = 0.113
Detector resolution: 10 pixels mm-1θmax = 68.3°, θmin = 2.6°
profile data from ω–scansh = 4040
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 = 918
Tmin = 0.088, Tmax = 0.337l = 3535
43344 measured reflections
Refinement top
Refinement on F2Primary atom site location: dual
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.122H-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 reflectionsΔρmax = 0.97 e Å3
418 parametersΔρmin = 0.79 e Å3
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
xyzUiso*/UeqOcc. (<1)
I4010.6183 (2)0.2349 (4)0.0547 (2)0.097 (3)0.275 (13)
I4020.52551 (18)0.1631 (4)0.14347 (17)0.084 (2)0.275 (13)
I3030.8704 (3)0.2362 (4)0.4456 (4)0.274 (6)0.489
Zn410.5784 (3)0.1254 (6)0.0956 (3)0.065 (3)0.275 (13)
I3050.62648 (16)0.65502 (16)0.19246 (12)0.1824 (19)0.565 (7)
I3060.73131 (14)0.72822 (14)0.29791 (18)0.1829 (19)0.565 (7)
I3040.8312 (2)0.0349 (6)0.5469 (4)0.245 (4)0.489
Zn320.8569 (5)0.0807 (8)0.4736 (6)0.177 (5)0.489
Zn330.6694 (2)0.6373 (2)0.2714 (2)0.146 (2)0.565 (7)
N3110.4137 (7)0.4823 (10)0.4624 (10)0.195 (7)
N3090.5314 (5)0.6454 (7)0.4215 (6)0.146 (4)
N3080.5631 (5)0.7806 (8)0.4432 (6)0.146 (4)
N3020.6747 (7)0.1740 (11)0.2573 (10)0.105 (5)0.505 (12)
N3040.7247 (7)0.1816 (11)0.3222 (10)0.105 (5)0.505 (12)
N3010.6132 (9)0.0583 (11)0.1479 (13)0.128 (5)0.505 (12)
N3030.7111 (7)0.0471 (11)0.2835 (10)0.105 (5)0.505 (12)
N3100.5122 (5)0.7358 (7)0.4796 (6)0.146 (4)
C3250.5094 (7)0.6627 (9)0.4541 (8)0.146 (4)
C3270.4770 (8)0.5997 (13)0.4567 (12)0.195 (7)
C3310.4598 (8)0.5950 (13)0.4924 (11)0.195 (7)
H3310.4686700.6328590.5179600.233*
C3130.7850 (16)0.1059 (17)0.3870 (19)0.169 (9)0.505 (12)
H3130.7796440.1667340.3919020.203*0.505 (12)
C3240.5607 (6)0.7062 (9)0.4166 (7)0.146 (4)
C3080.6944 (8)0.2232 (11)0.2932 (11)0.105 (5)0.505 (12)
C3070.7298 (8)0.0979 (12)0.3196 (11)0.105 (5)0.505 (12)
C3060.6840 (8)0.0868 (11)0.2561 (11)0.105 (5)0.505 (12)
C3090.763 (2)0.0600 (18)0.349 (2)0.169 (9)0.505 (12)
C3030.6600 (9)0.0358 (12)0.2182 (12)0.128 (5)0.505 (12)
C3160.695 (2)0.3221 (12)0.284 (2)0.148 (5)0.505 (12)
C3210.5863 (6)0.6891 (10)0.3843 (6)0.191 (5)
C3220.6207 (6)0.7395 (9)0.3858 (6)0.191 (5)
H3220.6264140.7857770.4078940.229*
C3230.6467 (5)0.7223 (8)0.3549 (7)0.191 (5)
H3230.6702750.7567070.3558620.229*
N3070.6384 (6)0.6546 (9)0.3225 (6)0.191 (5)
C3190.6039 (6)0.6042 (8)0.3210 (6)0.191 (5)
H3190.5982200.5578930.2989160.229*
C3200.5779 (5)0.6214 (9)0.3519 (7)0.191 (5)
H3200.5543590.5869620.3509480.229*
C3300.4297 (7)0.5387 (11)0.4951 (11)0.195 (7)
H3300.4187630.5391390.5229850.233*
N3060.6756 (12)0.4980 (13)0.2788 (13)0.148 (5)0.505 (12)
C3120.8141 (19)0.0639 (18)0.416 (2)0.169 (9)0.505 (12)
H3120.8336810.0994870.4343470.203*0.505 (12)
C3020.6654 (9)0.0514 (12)0.2128 (13)0.128 (5)0.505 (12)
H3020.6848430.0810210.2344930.153*0.505 (12)
C3280.4649 (7)0.5464 (11)0.4222 (11)0.195 (7)
H3280.4772510.5462250.3952980.233*
C3180.7076 (15)0.4717 (15)0.3086 (17)0.148 (5)0.505 (12)
H3180.7223310.5133400.3288510.178*0.505 (12)
C3010.6435 (9)0.1021 (13)0.1759 (12)0.128 (5)0.505 (12)
H3010.6494580.1626170.1710470.153*0.505 (12)
C3170.7196 (15)0.3795 (14)0.3097 (16)0.148 (5)0.505 (12)
H3170.7438680.3602060.3276310.178*0.505 (12)
C3110.7963 (15)0.0710 (17)0.3865 (17)0.169 (9)0.505 (12)
H3110.8007000.1332900.3862510.203*0.505 (12)
C3100.7681 (16)0.0347 (16)0.3510 (18)0.169 (9)0.505 (12)
H3100.7530350.0719820.3285280.203*0.505 (12)
C3050.6055 (10)0.0266 (13)0.1557 (12)0.128 (5)0.505 (12)
H3050.5828310.0540380.1379650.153*0.505 (12)
C3040.6303 (9)0.0765 (13)0.1897 (12)0.128 (5)0.505 (12)
H3040.6260170.1384940.1925270.153*0.505 (12)
I3010.61389 (17)0.23808 (19)0.0625 (3)0.235 (4)0.725 (13)
Zn310.5769 (2)0.1262 (4)0.1033 (3)0.194 (5)0.725 (13)
I3020.5196 (2)0.1574 (4)0.1453 (2)0.247 (4)0.725 (13)
I4030.8876 (3)0.2410 (3)0.4133 (4)0.314 (8)0.511
Zn420.8699 (4)0.0978 (6)0.4513 (6)0.226 (8)0.511
I4040.8438 (3)0.0847 (5)0.5274 (4)0.304 (7)0.511
N3050.8173 (12)0.0239 (16)0.4205 (14)0.169 (9)0.505 (12)
I4060.7610 (3)0.7080 (3)0.3353 (4)0.254 (5)0.435 (7)
Zn430.6977 (4)0.6448 (4)0.2919 (4)0.189 (5)0.435 (7)
I4050.6670 (4)0.6907 (4)0.2114 (3)0.283 (7)0.435 (7)
C3340.5458 (6)0.8758 (9)0.4989 (7)0.123 (3)
C3350.5224 (6)0.8936 (9)0.5325 (7)0.123 (3)
H3350.5020320.8533400.5375650.148*
C3260.5411 (7)0.7941 (9)0.4725 (8)0.146 (4)
C3360.5291 (5)0.9707 (9)0.5588 (7)0.123 (3)
H3360.5120570.9841190.5805480.148*
C3330.5765 (5)0.9340 (9)0.4919 (7)0.123 (3)
H3330.5928290.9252580.4688340.148*
C3290.4328 (8)0.4890 (13)0.4262 (12)0.195 (7)
H3290.4239470.4512970.4006240.233*
N3120.5584 (5)1.0259 (8)0.5542 (6)0.123 (3)
C3150.6653 (14)0.3556 (14)0.2542 (14)0.148 (5)0.505 (12)
H3150.6483550.3165040.2345760.178*0.505 (12)
C3140.6590 (14)0.4388 (15)0.2509 (14)0.148 (5)0.505 (12)
H3140.6402980.4586470.2252610.178*0.505 (12)
C3320.5810 (6)1.0094 (9)0.5236 (7)0.123 (3)
H3320.6021841.0495620.5217060.148*
N4020.6878 (7)0.1868 (11)0.2496 (10)0.105 (5)0.495 (12)
N4040.7388 (7)0.1916 (11)0.3152 (10)0.105 (5)0.495 (12)
N4010.6206 (9)0.0424 (13)0.1442 (14)0.128 (5)0.495 (12)
N4030.7234 (7)0.0599 (12)0.2750 (10)0.105 (5)0.495 (12)
C4130.7959 (16)0.0993 (18)0.382 (2)0.169 (9)0.495 (12)
H4130.7959700.1618550.3862570.203*0.495 (12)
C4080.7088 (8)0.2314 (11)0.2859 (11)0.105 (5)0.495 (12)
C4070.7444 (8)0.1083 (12)0.3107 (11)0.105 (5)0.495 (12)
C4060.6949 (8)0.0983 (12)0.2497 (11)0.105 (5)0.495 (12)
C4090.769 (2)0.0600 (18)0.346 (2)0.169 (9)0.495 (12)
C4030.6708 (9)0.0495 (12)0.2111 (12)0.128 (5)0.495 (12)
C4160.701 (2)0.3291 (13)0.289 (2)0.148 (5)0.495 (12)
N4060.6953 (12)0.5044 (13)0.2863 (12)0.148 (5)0.495 (12)
C4120.8213 (19)0.0484 (18)0.412 (2)0.169 (9)0.495 (12)
H4120.8333580.0728910.4403300.203*0.495 (12)
C4020.6780 (9)0.0370 (13)0.2048 (13)0.128 (5)0.495 (12)
H4020.6988140.0664990.2245930.153*0.495 (12)
C4180.7188 (15)0.4679 (15)0.3221 (17)0.148 (5)0.495 (12)
H4180.7354380.5036210.3439410.178*0.495 (12)
C4010.6540 (10)0.0846 (13)0.1678 (13)0.128 (5)0.495 (12)
H4010.6609010.1430270.1597660.153*0.495 (12)
C4170.7185 (17)0.3731 (14)0.3268 (15)0.148 (5)0.495 (12)
H4170.7299950.3436020.3544080.178*0.495 (12)
C4110.8070 (14)0.0760 (17)0.3672 (17)0.169 (9)0.495 (12)
H4110.8114270.1372410.3624010.203*0.495 (12)
C4100.7760 (16)0.0329 (16)0.3378 (19)0.169 (9)0.495 (12)
H4100.7600840.0640350.3132610.203*0.495 (12)
C4050.6223 (10)0.0459 (13)0.1407 (12)0.128 (5)0.495 (12)
H4050.6081820.0766760.1147970.153*0.495 (12)
C4040.6462 (10)0.0912 (13)0.1774 (12)0.128 (5)0.495 (12)
H4040.6447860.1541290.1782000.153*0.495 (12)
N4050.8302 (12)0.0348 (16)0.4015 (16)0.169 (9)0.495 (12)
C4150.6865 (14)0.3714 (14)0.2507 (13)0.148 (5)0.495 (12)
H4150.6790960.3395510.2226650.178*0.495 (12)
C4140.6826 (14)0.4555 (14)0.2514 (13)0.148 (5)0.495 (12)
H4140.6693240.4836390.2242180.178*0.495 (12)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
I4010.118 (4)0.066 (3)0.109 (4)0.025 (2)0.021 (3)0.018 (2)
I4020.083 (3)0.088 (3)0.077 (3)0.014 (2)0.005 (2)0.0054 (18)
I3030.247 (6)0.078 (2)0.400 (12)0.001 (3)0.243 (8)0.014 (4)
Zn410.078 (6)0.051 (4)0.060 (4)0.015 (3)0.007 (4)0.004 (2)
I3050.274 (5)0.0752 (11)0.169 (3)0.0269 (17)0.049 (3)0.0205 (12)
I3060.200 (3)0.0685 (11)0.268 (4)0.0273 (14)0.001 (3)0.0493 (16)
I3040.166 (4)0.247 (8)0.293 (8)0.006 (4)0.044 (4)0.154 (7)
Zn320.144 (7)0.105 (6)0.235 (13)0.015 (5)0.106 (7)0.042 (6)
Zn330.189 (5)0.0452 (14)0.179 (5)0.007 (2)0.044 (4)0.0075 (18)
N3110.169 (10)0.081 (3)0.277 (15)0.009 (5)0.133 (10)0.005 (7)
N3090.166 (7)0.068 (2)0.164 (7)0.019 (3)0.095 (6)0.010 (3)
N3080.166 (7)0.068 (2)0.164 (7)0.019 (3)0.095 (6)0.010 (3)
N3020.073 (9)0.046 (3)0.174 (8)0.030 (4)0.048 (8)0.020 (3)
N3040.073 (9)0.046 (3)0.174 (8)0.030 (4)0.048 (8)0.020 (3)
N3010.118 (10)0.037 (4)0.191 (10)0.032 (4)0.085 (8)0.019 (5)
N3030.073 (9)0.046 (3)0.174 (8)0.030 (4)0.048 (8)0.020 (3)
N3100.166 (7)0.068 (2)0.164 (7)0.019 (3)0.095 (6)0.010 (3)
C3250.166 (7)0.068 (2)0.164 (7)0.019 (3)0.095 (6)0.010 (3)
C3270.169 (10)0.081 (3)0.277 (15)0.009 (5)0.133 (10)0.005 (7)
C3310.169 (10)0.081 (3)0.277 (15)0.009 (5)0.133 (10)0.005 (7)
C3130.147 (13)0.062 (3)0.247 (14)0.015 (4)0.120 (12)0.013 (5)
C3240.166 (7)0.068 (2)0.164 (7)0.019 (3)0.095 (6)0.010 (3)
C3080.073 (9)0.046 (3)0.174 (8)0.030 (4)0.048 (8)0.020 (3)
C3070.073 (9)0.046 (3)0.174 (8)0.030 (4)0.048 (8)0.020 (3)
C3060.073 (9)0.046 (3)0.174 (8)0.030 (4)0.048 (8)0.020 (3)
C3090.147 (13)0.062 (3)0.247 (14)0.015 (4)0.120 (12)0.013 (5)
C3030.118 (10)0.037 (4)0.191 (10)0.032 (4)0.085 (8)0.019 (5)
C3160.176 (12)0.057 (3)0.179 (10)0.005 (4)0.070 (9)0.009 (4)
C3210.273 (15)0.090 (4)0.197 (11)0.009 (6)0.004 (9)0.018 (5)
C3220.273 (15)0.090 (4)0.197 (11)0.009 (6)0.004 (9)0.018 (5)
C3230.273 (15)0.090 (4)0.197 (11)0.009 (6)0.004 (9)0.018 (5)
N3070.273 (15)0.090 (4)0.197 (11)0.009 (6)0.004 (9)0.018 (5)
C3190.273 (15)0.090 (4)0.197 (11)0.009 (6)0.004 (9)0.018 (5)
C3200.273 (15)0.090 (4)0.197 (11)0.009 (6)0.004 (9)0.018 (5)
C3300.169 (10)0.081 (3)0.277 (15)0.009 (5)0.133 (10)0.005 (7)
N3060.176 (12)0.057 (3)0.179 (10)0.005 (4)0.070 (9)0.009 (4)
C3120.147 (13)0.062 (3)0.247 (14)0.015 (4)0.120 (12)0.013 (5)
C3020.118 (10)0.037 (4)0.191 (10)0.032 (4)0.085 (8)0.019 (5)
C3280.169 (10)0.081 (3)0.277 (15)0.009 (5)0.133 (10)0.005 (7)
C3180.176 (12)0.057 (3)0.179 (10)0.005 (4)0.070 (9)0.009 (4)
C3010.118 (10)0.037 (4)0.191 (10)0.032 (4)0.085 (8)0.019 (5)
C3170.176 (12)0.057 (3)0.179 (10)0.005 (4)0.070 (9)0.009 (4)
C3110.147 (13)0.062 (3)0.247 (14)0.015 (4)0.120 (12)0.013 (5)
C3100.147 (13)0.062 (3)0.247 (14)0.015 (4)0.120 (12)0.013 (5)
C3050.118 (10)0.037 (4)0.191 (10)0.032 (4)0.085 (8)0.019 (5)
C3040.118 (10)0.037 (4)0.191 (10)0.032 (4)0.085 (8)0.019 (5)
I3010.238 (5)0.0567 (12)0.346 (7)0.0051 (15)0.145 (4)0.0180 (18)
Zn310.205 (7)0.062 (2)0.251 (8)0.008 (3)0.154 (6)0.016 (3)
I3020.249 (6)0.182 (4)0.256 (6)0.075 (3)0.119 (5)0.008 (3)
I4030.332 (10)0.0521 (12)0.444 (13)0.021 (3)0.282 (10)0.013 (4)
Zn420.201 (12)0.065 (3)0.332 (16)0.036 (5)0.196 (11)0.055 (6)
I4040.218 (7)0.226 (7)0.394 (14)0.067 (5)0.176 (8)0.155 (8)
N3050.147 (13)0.062 (3)0.247 (14)0.015 (4)0.120 (12)0.013 (5)
I4060.282 (9)0.095 (2)0.387 (12)0.053 (4)0.064 (9)0.092 (4)
Zn430.293 (14)0.057 (3)0.209 (9)0.033 (5)0.019 (9)0.001 (4)
I4050.508 (18)0.115 (3)0.227 (6)0.125 (7)0.060 (9)0.064 (4)
C3340.119 (6)0.077 (3)0.149 (7)0.007 (3)0.052 (4)0.005 (3)
C3350.119 (6)0.077 (3)0.149 (7)0.007 (3)0.052 (4)0.005 (3)
C3260.166 (7)0.068 (2)0.164 (7)0.019 (3)0.095 (6)0.010 (3)
C3360.119 (6)0.077 (3)0.149 (7)0.007 (3)0.052 (4)0.005 (3)
C3330.119 (6)0.077 (3)0.149 (7)0.007 (3)0.052 (4)0.005 (3)
C3290.169 (10)0.081 (3)0.277 (15)0.009 (5)0.133 (10)0.005 (7)
N3120.119 (6)0.077 (3)0.149 (7)0.007 (3)0.052 (4)0.005 (3)
C3150.176 (12)0.057 (3)0.179 (10)0.005 (4)0.070 (9)0.009 (4)
C3140.176 (12)0.057 (3)0.179 (10)0.005 (4)0.070 (9)0.009 (4)
C3320.119 (6)0.077 (3)0.149 (7)0.007 (3)0.052 (4)0.005 (3)
N4020.073 (9)0.046 (3)0.174 (8)0.030 (4)0.048 (8)0.020 (3)
N4040.073 (9)0.046 (3)0.174 (8)0.030 (4)0.048 (8)0.020 (3)
N4010.118 (10)0.037 (4)0.191 (10)0.032 (4)0.085 (8)0.019 (5)
N4030.073 (9)0.046 (3)0.174 (8)0.030 (4)0.048 (8)0.020 (3)
C4130.147 (13)0.062 (3)0.247 (14)0.015 (4)0.120 (12)0.013 (5)
C4080.073 (9)0.046 (3)0.174 (8)0.030 (4)0.048 (8)0.020 (3)
C4070.073 (9)0.046 (3)0.174 (8)0.030 (4)0.048 (8)0.020 (3)
C4060.073 (9)0.046 (3)0.174 (8)0.030 (4)0.048 (8)0.020 (3)
C4090.147 (13)0.062 (3)0.247 (14)0.015 (4)0.120 (12)0.013 (5)
C4030.118 (10)0.037 (4)0.191 (10)0.032 (4)0.085 (8)0.019 (5)
C4160.176 (12)0.057 (3)0.179 (10)0.005 (4)0.070 (9)0.009 (4)
N4060.176 (12)0.057 (3)0.179 (10)0.005 (4)0.070 (9)0.009 (4)
C4120.147 (13)0.062 (3)0.247 (14)0.015 (4)0.120 (12)0.013 (5)
C4020.118 (10)0.037 (4)0.191 (10)0.032 (4)0.085 (8)0.019 (5)
C4180.176 (12)0.057 (3)0.179 (10)0.005 (4)0.070 (9)0.009 (4)
C4010.118 (10)0.037 (4)0.191 (10)0.032 (4)0.085 (8)0.019 (5)
C4170.176 (12)0.057 (3)0.179 (10)0.005 (4)0.070 (9)0.009 (4)
C4110.147 (13)0.062 (3)0.247 (14)0.015 (4)0.120 (12)0.013 (5)
C4100.147 (13)0.062 (3)0.247 (14)0.015 (4)0.120 (12)0.013 (5)
C4050.118 (10)0.037 (4)0.191 (10)0.032 (4)0.085 (8)0.019 (5)
C4040.118 (10)0.037 (4)0.191 (10)0.032 (4)0.085 (8)0.019 (5)
N4050.147 (13)0.062 (3)0.247 (14)0.015 (4)0.120 (12)0.013 (5)
C4150.176 (12)0.057 (3)0.179 (10)0.005 (4)0.070 (9)0.009 (4)
C4140.176 (12)0.057 (3)0.179 (10)0.005 (4)0.070 (9)0.009 (4)
Geometric parameters (Å, º) top
I401—Zn412.557 (9)C311—H3110.9500
I402—Zn412.516 (8)C311—C3101.41 (2)
I303—Zn322.547 (13)C311—N3051.33 (3)
Zn41—N312i1.977 (16)C310—H3100.9500
Zn41—N4012.23 (2)C305—H3050.9500
I305—Zn332.542 (6)C305—C3041.41 (2)
I306—Zn332.524 (7)C304—H3040.9500
I304—Zn322.542 (16)I301—Zn312.519 (8)
Zn32—N311ii2.22 (3)Zn31—I3022.510 (9)
Zn32—N3052.07 (3)Zn31—N312i2.110 (15)
Zn33—N3071.983 (17)I403—Zn422.542 (13)
Zn33—N3062.116 (19)Zn42—I4042.536 (17)
N311—C3301.33 (3)Zn42—N4052.05 (3)
N311—Zn42iii1.90 (2)I406—Zn432.504 (14)
N311—C3291.33 (4)Zn43—I4052.517 (12)
N309—C3251.33 (3)Zn43—N4062.12 (2)
N309—C3241.38 (3)C334—C3351.39 (3)
N308—C3241.36 (2)C334—C3261.45 (2)
N308—C3261.24 (3)C334—C3331.40 (3)
N302—C3081.37 (2)C335—H3350.9500
N302—C3061.352 (18)C335—C3361.39 (2)
N304—C3081.37 (2)C336—H3360.9500
N304—C3071.276 (19)C336—N3121.32 (2)
N301—C3011.38 (2)C333—H3330.9500
N301—C3051.33 (2)C333—C3321.46 (2)
N301—Zn311.94 (2)C329—H3290.9500
N303—C3071.37 (2)N312—C3321.29 (3)
N303—C3061.270 (19)C315—H3150.9500
N310—C3251.33 (2)C315—C3141.27 (3)
N310—C3261.36 (3)C314—H3140.9500
C325—C3271.47 (4)C332—H3320.9500
C327—C3311.28 (5)N402—C4081.36 (2)
C327—C3281.30 (3)N402—C4061.354 (18)
C331—H3310.9500N404—C4081.36 (2)
C331—C3301.34 (4)N404—C4071.28 (2)
C313—H3130.9500N401—C4011.39 (2)
C313—C3091.41 (3)N401—C4051.34 (2)
C313—C3121.35 (2)N403—C4071.38 (2)
C324—C3211.41 (3)N403—C4061.262 (19)
C308—C3161.51 (2)C413—H4130.9500
C307—C3091.42 (2)C413—C4091.41 (3)
C306—C3031.48 (2)C413—C4121.35 (2)
C309—C3101.44 (2)C408—C4161.50 (2)
C303—C3021.34 (2)C407—C4091.42 (3)
C303—C3041.35 (2)C406—C4031.48 (2)
C316—C3171.35 (3)C409—C4101.44 (3)
C316—C3151.31 (4)C403—C4021.34 (2)
C321—C3221.3900C403—C4041.34 (2)
C321—C3201.3900C416—C4171.35 (3)
C322—H3220.9500C416—C4151.31 (4)
C322—C3231.3900N406—C4181.33 (3)
C323—H3230.9500N406—C4141.28 (3)
C323—N3071.3900C412—H4120.9500
N307—C3191.3900C412—N4051.33 (3)
N307—Zn432.34 (2)C402—H4020.9500
C319—H3190.9500C402—C4011.44 (2)
C319—C3201.3900C418—H4180.9500
C320—H3200.9500C418—C4171.43 (3)
C330—H3300.9500C401—H4010.9500
N306—C3181.34 (3)C417—H4170.9500
N306—C3141.28 (3)C411—H4110.9500
C312—H3120.9500C411—C4101.41 (2)
C312—N3051.33 (3)C411—N4051.33 (3)
C302—H3020.9500C410—H4100.9500
C302—C3011.43 (2)C405—H4050.9500
C328—H3280.9500C405—C4041.41 (2)
C328—C3291.41 (4)C404—H4040.9500
C318—H3180.9500C415—H4150.9500
C318—C3171.45 (3)C415—C4141.27 (3)
C301—H3010.9500C414—H4140.9500
C317—H3170.9500
I402—Zn41—I401126.7 (4)C305—C304—H304120.2
N312i—Zn41—I401110.9 (7)N301—Zn31—I301111.1 (11)
N312i—Zn41—I402108.0 (7)N301—Zn31—I302103.3 (13)
N312i—Zn41—N40195.0 (8)N301—Zn31—N312i99.7 (8)
N401—Zn41—I401109.0 (11)I302—Zn31—I301126.5 (3)
N401—Zn41—I402102.4 (12)N312i—Zn31—I301105.7 (6)
I304—Zn32—I303128.8 (7)N312i—Zn31—I302107.4 (6)
N311ii—Zn32—I30398.0 (8)N311ii—Zn42—I403112.3 (11)
N311ii—Zn32—I304115.7 (10)N311ii—Zn42—I404100.1 (12)
N305—Zn32—I303105.5 (11)N311ii—Zn42—N405103.6 (13)
N305—Zn32—I304104.6 (16)I404—Zn42—I403126.3 (6)
N305—Zn32—N311ii100.8 (16)N405—Zn42—I403104.8 (12)
I306—Zn33—I305123.4 (3)N405—Zn42—I404107.8 (17)
N307—Zn33—I305112.0 (6)C312—N305—Zn32121.2 (17)
N307—Zn33—I306102.5 (6)C312—N305—C311115 (2)
N307—Zn33—N30696.3 (14)C311—N305—Zn32123.0 (17)
N306—Zn33—I305103.3 (8)N307—Zn43—I406120.4 (6)
N306—Zn33—I306116.3 (10)N307—Zn43—I40595.2 (7)
C330—N311—Zn32iii116 (3)I406—Zn43—I405124.3 (5)
C330—N311—Zn42iii138 (3)N406—Zn43—N30793.9 (14)
C330—N311—C329109 (3)N406—Zn43—I406115.9 (10)
C329—N311—Zn32iii134.1 (16)N406—Zn43—I405101.3 (9)
C329—N311—Zn42iii112.4 (18)C335—C334—C326121.0 (19)
C325—N309—C324116.4 (15)C335—C334—C333120.6 (16)
C326—N308—C324123 (2)C333—C334—C326118 (2)
C306—N302—C308117.4 (14)C334—C335—H335120.3
C307—N304—C308120.6 (15)C334—C335—C336119.5 (18)
C301—N301—Zn31118.9 (12)C336—C335—H335120.3
C305—N301—C301120.5 (17)N308—C326—N310122.0 (16)
C305—N301—Zn31119.9 (14)N308—C326—C334119 (2)
C306—N303—C307114.9 (15)N310—C326—C334119 (3)
C325—N310—C326116 (2)C335—C336—H336119.1
N309—C325—C327115.2 (19)N312—C336—C335122 (2)
N310—C325—N309125 (2)N312—C336—H336119.1
N310—C325—C327120 (3)C334—C333—H333123.3
C331—C327—C325122 (2)C334—C333—C332113 (2)
C331—C327—C328118 (3)C332—C333—H333123.3
C328—C327—C325120 (4)N311—C329—C328127 (3)
C327—C331—H331118.8N311—C329—H329116.7
C327—C331—C330122 (3)C328—C329—H329116.7
C330—C331—H331118.8C336—N312—Zn41iv127.1 (16)
C309—C313—H313119.8C336—N312—Zn31iv121.8 (16)
C312—C313—H313119.7C332—N312—Zn41iv112.8 (12)
C312—C313—C309120 (2)C332—N312—Zn31iv117.8 (12)
N309—C324—C321118.9 (15)C332—N312—C336119.4 (16)
N308—C324—N309118 (2)C316—C315—H315119.0
N308—C324—C321123 (2)C314—C315—C316122 (3)
N302—C308—N304116.8 (16)C314—C315—H315119.0
N302—C308—C316114.3 (18)N306—C314—H314117.0
N304—C308—C316122.3 (18)C315—C314—N306126 (3)
N304—C307—N303123.1 (16)C315—C314—H314117.0
N304—C307—C309117.5 (16)C333—C332—H332117.3
N303—C307—C309117.9 (18)N312—C332—C333125.4 (18)
N302—C306—C303115.0 (14)N312—C332—H332117.3
N303—C306—N302126.0 (16)C406—N402—C408114.4 (15)
N303—C306—C303119.0 (15)C407—N404—C408118.4 (15)
C313—C309—C307124 (2)C401—N401—Zn41116.9 (14)
C313—C309—C310114.1 (19)C405—N401—Zn41122.7 (15)
C307—C309—C310120 (2)C405—N401—C401116.8 (16)
C302—C303—C306121.9 (16)C406—N403—C407117.3 (16)
C302—C303—C304118.4 (16)C409—C413—H413119.8
C304—C303—C306119.5 (16)C412—C413—H413119.8
C317—C316—C308123 (2)C412—C413—C409120.5 (19)
C315—C316—C308118 (3)N402—C408—N404121.4 (15)
C315—C316—C317117.7 (18)N402—C408—C416116.8 (15)
C322—C321—C324119.2 (13)N404—C408—C416121.4 (16)
C322—C321—C320120.0N404—C407—N403122.0 (16)
C320—C321—C324120.8 (13)N404—C407—C409120.6 (19)
C321—C322—H322120.0N403—C407—C409117.0 (15)
C321—C322—C323120.0N402—C406—C403114.2 (15)
C323—C322—H322120.0N403—C406—N402125.0 (15)
C322—C323—H323120.0N403—C406—C403119.9 (16)
N307—C323—C322120.0C413—C409—C407124 (2)
N307—C323—H323120.0C413—C409—C410115.5 (18)
C323—N307—Zn33122.4 (9)C407—C409—C410118 (2)
C323—N307—Zn43102.3 (9)C402—C403—C406119.8 (15)
C319—N307—Zn33117.0 (10)C404—C403—C406122.1 (14)
C319—N307—C323120.0C404—C403—C402117.1 (18)
C319—N307—Zn43136.7 (8)C417—C416—C408117.8 (19)
N307—C319—H319120.0C415—C416—C408118 (3)
N307—C319—C320120.0C415—C416—C417121 (2)
C320—C319—H319120.0C418—N406—Zn43110.0 (17)
C321—C320—H320120.0C414—N406—Zn43130 (2)
C319—C320—C321120.0C414—N406—C418118 (2)
C319—C320—H320120.0C413—C412—H412118.8
N311—C330—C331126 (4)N405—C412—C413122 (3)
N311—C330—H330116.9N405—C412—H412118.8
C331—C330—H330116.9C403—C402—H402120.2
C318—N306—Zn33114.6 (18)C403—C402—C401119.7 (16)
C314—N306—Zn33127 (2)C401—C402—H402120.2
C314—N306—C318116 (2)N406—C418—H418120.8
C313—C312—H312117.7N406—C418—C417118 (2)
N305—C312—C313125 (2)C417—C418—H418120.8
N305—C312—H312117.7N401—C401—C402117.8 (18)
C303—C302—H302118.4N401—C401—H401121.1
C303—C302—C301123.2 (17)C402—C401—H401121.1
C301—C302—H302118.4C416—C417—C418115 (3)
C327—C328—H328121.3C416—C417—H417122.6
C327—C328—C329117 (4)C418—C417—H417122.6
C329—C328—H328121.3C410—C411—H411118.5
N306—C318—H318120.1N405—C411—H411118.5
N306—C318—C317120 (2)N405—C411—C410123 (2)
C317—C318—H318120.1C409—C410—H410121.0
N301—C301—C302116.3 (16)C411—C410—C409118.0 (19)
N301—C301—H301121.9C411—C410—H410121.0
C302—C301—H301121.9N401—C405—H405121.6
C316—C317—C318117 (3)N401—C405—C404116.7 (18)
C316—C317—H317121.6C404—C405—H405121.6
C318—C317—H317121.6C403—C404—C405123.2 (15)
C310—C311—H311117.8C403—C404—H404118.4
N305—C311—H311117.8C405—C404—H404118.4
N305—C311—C310124 (2)C412—N405—Zn42115 (2)
C309—C310—H310120.7C411—N405—Zn42124.3 (16)
C311—C310—C309118.6 (19)C411—N405—C412118.7 (19)
C311—C310—H310120.7C416—C415—H415120.1
N301—C305—H305119.4C414—C415—C416120 (3)
N301—C305—C304121.3 (17)C414—C415—H415120.1
C304—C305—H305119.4N406—C414—H414117.8
C303—C304—C305119.7 (16)C415—C414—N406124 (3)
C303—C304—H304120.2C415—C414—H414117.8
Zn41iv—N312—C332—C333172.7 (11)C310—C311—N305—Zn32177 (5)
Zn41—N401—C401—C402170 (3)C310—C311—N305—C3129 (9)
Zn41—N401—C405—C404171 (3)C305—N301—C301—C3020 (5)
Zn32iii—N311—C330—C331168.3 (16)C304—C303—C302—C3015 (6)
Zn32iii—N311—C329—C328166.4 (14)Zn31—N301—C301—C302171 (3)
Zn33—N307—C319—C320171.1 (11)Zn31—N301—C305—C304177 (3)
Zn33—N306—C318—C317167 (5)Zn31iv—N312—C332—C333169.8 (11)
Zn33—N306—C314—C315175 (5)Zn42iii—N311—C330—C331173.5 (16)
N309—C325—C327—C331163 (2)Zn42iii—N311—C329—C328175.9 (16)
N309—C325—C327—C32817 (2)N305—C311—C310—C3093 (10)
N309—C324—C321—C322166.7 (10)Zn43—N307—C319—C320166.2 (15)
N309—C324—C321—C32012 (2)Zn43—N406—C418—C417174 (5)
N308—C324—C321—C32214 (2)Zn43—N406—C414—C415172 (4)
N308—C324—C321—C320167.5 (11)C334—C335—C336—N3123 (2)
N302—C308—C316—C317164 (7)C334—C333—C332—N3123 (2)
N302—C308—C316—C31526 (9)C335—C334—C326—N308179.0 (15)
N302—C306—C303—C302179 (3)C335—C334—C326—N3103 (2)
N302—C306—C303—C3043 (5)C335—C334—C333—C3322 (2)
N304—C308—C316—C31713 (10)C335—C336—N312—Zn41iv167.9 (11)
N304—C308—C316—C315177 (6)C335—C336—N312—Zn31iv165.9 (11)
N304—C307—C309—C31312 (10)C335—C336—N312—C3322 (2)
N304—C307—C309—C310175 (6)C326—N308—C324—N3093 (2)
N301—C305—C304—C3037 (6)C326—N308—C324—C321178.0 (17)
N303—C307—C309—C313178 (6)C326—N310—C325—N3093 (2)
N303—C307—C309—C31019 (10)C326—N310—C325—C327175.0 (14)
N303—C306—C303—C3022 (5)C326—C334—C335—C336176.9 (12)
N303—C306—C303—C304178 (3)C326—C334—C333—C332174.0 (12)
N310—C325—C327—C33124 (3)C336—N312—C332—C3331 (2)
N310—C325—C327—C328155.6 (18)C333—C334—C335—C3361 (2)
C325—N309—C324—N3084.1 (19)C333—C334—C326—N3083 (2)
C325—N309—C324—C321176.7 (15)C333—C334—C326—N310178.3 (13)
C325—N310—C326—N3082 (2)C329—N311—C330—C3311 (3)
C325—N310—C326—C334179.7 (12)C315—C316—C317—C31812 (11)
C325—C327—C331—C330179.0 (15)C314—N306—C318—C3174 (8)
C325—C327—C328—C329178.3 (16)N402—C408—C416—C417174 (6)
C327—C331—C330—N3111 (4)N402—C408—C416—C41525 (8)
C327—C328—C329—N3111 (4)N402—C406—C403—C402173 (3)
C331—C327—C328—C3292 (3)N402—C406—C403—C4044 (5)
C313—C309—C310—C3114 (10)N404—C408—C416—C41713 (10)
C313—C312—N305—Zn32169 (6)N404—C408—C416—C415148 (5)
C313—C312—N305—C31117 (11)N404—C407—C409—C41314 (11)
C324—N309—C325—N3105 (2)N404—C407—C409—C410177 (5)
C324—N309—C325—C327176.6 (13)N401—C405—C404—C40310 (6)
C324—N308—C326—N3101 (2)N403—C407—C409—C413173 (6)
C324—N308—C326—C334179.6 (11)N403—C407—C409—C41011 (9)
C324—C321—C322—C323178.5 (17)N403—C406—C403—C4024 (5)
C324—C321—C320—C319178.5 (17)N403—C406—C403—C404165 (4)
C308—N302—C306—N3035 (5)C413—C409—C410—C4112 (10)
C308—N302—C306—C303176 (3)C413—C412—N405—Zn42180 (6)
C308—N304—C307—N30312 (5)C413—C412—N405—C41116 (11)
C308—N304—C307—C309178 (5)C408—N402—C406—N40313 (5)
C308—C316—C317—C318158 (6)C408—N402—C406—C403178 (3)
C308—C316—C315—C314167 (6)C408—N404—C407—N4036 (5)
C307—N304—C308—N30210 (4)C408—N404—C407—C409167 (5)
C307—N304—C308—C316160 (5)C408—C416—C417—C418163 (6)
C307—N303—C306—N3026 (4)C408—C416—C415—C414174 (5)
C307—N303—C306—C303175 (3)C407—N404—C408—N4027 (4)
C307—C309—C310—C311169 (7)C407—N404—C408—C416180 (5)
C306—N302—C308—N3046 (4)C407—N403—C406—N40213 (5)
C306—N302—C308—C316159 (4)C407—N403—C406—C403179 (3)
C306—N303—C307—N30410 (4)C407—C409—C410—C411166 (7)
C306—N303—C307—C309175 (5)C406—N402—C408—N40410 (4)
C306—C303—C302—C301178 (3)C406—N402—C408—C416177 (5)
C306—C303—C304—C305175 (3)C406—N403—C407—N4048 (5)
C309—C313—C312—N30519 (12)C406—N403—C407—C409164 (5)
C303—C302—C301—N3016 (5)C406—C403—C402—C401179 (3)
C316—C315—C314—N30610 (11)C406—C403—C404—C405179 (4)
C321—C322—C323—N3070.0C409—C413—C412—N40518 (12)
C322—C321—C320—C3190.0C403—C402—C401—N4019 (5)
C322—C323—N307—Zn33170.6 (13)C416—C415—C414—N4067 (9)
C322—C323—N307—C3190.0N406—C418—C417—C41614 (10)
C322—C323—N307—Zn43170.4 (10)C412—C413—C409—C407173 (8)
C323—N307—C319—C3200.0C412—C413—C409—C41010 (11)
N307—C319—C320—C3210.0C402—C403—C404—C40512 (6)
C320—C321—C322—C3230.0C418—N406—C414—C41510 (8)
C330—N311—C329—C3280 (3)C401—N401—C405—C40431 (6)
N306—C318—C317—C3168 (10)C417—C416—C415—C41413 (11)
C312—C313—C309—C307175 (7)C410—C411—N405—Zn42170 (5)
C312—C313—C309—C31012 (11)C410—C411—N405—C4127 (10)
C302—C303—C304—C3051 (6)C405—N401—C401—C40231 (5)
C328—C327—C331—C3301 (4)C404—C403—C402—C40112 (5)
C318—N306—C314—C31514 (9)N405—C411—C410—C4091 (10)
C301—N301—C305—C3046 (6)C415—C416—C417—C4183 (11)
C317—C316—C315—C3144 (12)C414—N406—C418—C41720 (8)
Symmetry codes: (i) x, y+1, z1/2; (ii) x+1/2, y1/2, z; (iii) x1/2, 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
C36H24I6N12Zn3F(000) = 5856
Mr = 1582.18Dx = 1.402 Mg m3
Monoclinic, C2/cCu Kα radiation, λ = 1.54184 Å
a = 34.2193 (11) ÅCell parameters from 8098 reflections
b = 15.0730 (4) Åθ = 2.6–71.7°
c = 29.5041 (12) ŵ = 20.73 mm1
β = 99.979 (3)°T = 100 K
V = 14987.6 (9) Å3Block, colourless
Z = 80.17 × 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 HF9162 reflections with I > 2σ(I)
Varimax focusing mirrors monochromatorRint = 0.036
Detector resolution: 10 pixels mm-1θmax = 68.3°, θmin = 2.6°
profile data from ω–scansh = 3841
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 = 1817
Tmin = 0.091, Tmax = 0.323l = 3535
48842 measured reflections
Refinement top
Refinement on F2Primary atom site location: dual
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.060H 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 reflectionsΔρmax = 0.82 e Å3
612 parametersΔρmin = 0.74 e Å3
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
xyzUiso*/UeqOcc. (<1)
I3060.61824 (9)0.26424 (15)0.55516 (7)0.0983 (5)0.585 (3)
I3050.52491 (8)0.34086 (17)0.64078 (7)0.1001 (4)0.585 (3)
I3020.8773 (2)0.2620 (2)0.9318 (4)0.270 (3)0.694 (15)
Zn330.57992 (14)0.3728 (3)0.59542 (14)0.0740 (6)0.585 (3)
I3040.62627 (7)1.15716 (10)0.69279 (6)0.1466 (7)0.543 (6)
I3030.73111 (8)1.23029 (11)0.79670 (9)0.1546 (8)0.543 (6)
I3010.83708 (15)0.4492 (7)1.0377 (2)0.235 (3)0.694 (15)
Zn310.86264 (19)0.4130 (4)0.9638 (3)0.156 (2)0.694 (15)
Zn320.67010 (9)1.13797 (18)0.77045 (11)0.1128 (8)0.543 (6)
N3020.71849 (14)0.5529 (3)0.77795 (19)0.1015 (16)
N3060.55969 (15)0.4754 (3)0.55028 (19)0.0907 (13)
N3070.56643 (18)0.7214 (3)0.4405 (2)0.1012 (16)
N3090.53323 (19)0.8558 (3)0.4194 (2)0.1095 (18)
N3040.68154 (14)0.6800 (3)0.75196 (19)0.0979 (15)
N3100.4141 (2)1.0156 (5)0.4595 (3)0.146 (3)
N3030.73252 (15)0.6888 (3)0.81687 (19)0.0997 (15)
N3080.51351 (16)0.7673 (3)0.47787 (18)0.1000 (15)
N00I0.61889 (16)0.4486 (3)0.6429 (2)0.1087 (18)
C3210.54669 (19)0.6269 (4)0.4980 (2)0.0909 (16)
C3200.52324 (18)0.6077 (4)0.5295 (2)0.0920 (17)
H3200.5024500.6466890.5340000.110*
C3270.4777 (2)0.9013 (4)0.4548 (3)0.112 (2)
C3190.53019 (17)0.5302 (4)0.5549 (2)0.0901 (15)
H3190.5133500.5158180.5762170.108*
C3240.54270 (19)0.7102 (4)0.4696 (2)0.0925 (17)
C3250.5099 (2)0.8387 (4)0.4508 (3)0.101 (2)
C3160.66658 (17)0.5426 (3)0.7119 (2)0.0968 (18)
C3070.70431 (18)0.7243 (3)0.7853 (3)0.0992 (19)
C3260.5618 (2)0.7957 (4)0.4164 (3)0.107 (2)
C3080.68943 (16)0.5941 (3)0.7501 (2)0.0951 (18)
C3280.4617 (2)0.9052 (4)0.4926 (3)0.116 (2)
H3280.4718880.8690130.5183440.139*
N3050.6869 (3)1.0035 (4)0.7798 (3)0.146 (3)
N3010.82490 (19)0.4704 (4)0.9078 (3)0.152 (3)
C3060.73759 (18)0.6023 (4)0.8119 (3)0.103 (2)
C3030.76790 (18)0.5578 (4)0.8455 (3)0.108 (2)
C3230.5806 (2)0.4912 (5)0.5188 (3)0.114 (2)
H3230.5999660.4487360.5139980.137*
C3340.5874 (3)0.8126 (5)0.3835 (3)0.117 (2)
N3110.6389 (3)0.8427 (4)0.3224 (3)0.149 (3)
C3220.5764 (2)0.5679 (5)0.4912 (3)0.111 (2)
H3220.5928820.5788260.4689980.134*
C3150.6732 (2)0.4560 (4)0.7043 (3)0.113 (2)
H3150.6946450.4261980.7229130.136*
C3140.6492 (2)0.4104 (4)0.6698 (3)0.118 (2)
H3140.6544950.3495560.6651490.142*
C3020.7913 (2)0.6029 (4)0.8805 (3)0.134 (3)
H3020.7882360.6650880.8838840.161*
C3290.4301 (2)0.9620 (4)0.4949 (3)0.129 (2)
H3290.4191560.9633440.5223350.154*
C3090.6988 (2)0.8229 (4)0.7863 (3)0.106 (2)
C3100.7197 (3)0.8777 (4)0.8177 (4)0.131 (3)
H3100.7388190.8545730.8420790.158*
C3010.8196 (2)0.5561 (5)0.9112 (3)0.146 (4)
H3010.8356430.5875960.9355190.175*
C3350.5795 (3)0.8785 (6)0.3502 (4)0.141 (3)
H3350.5560970.9135190.3468640.169*
C3040.7738 (2)0.4682 (4)0.8435 (4)0.150 (4)
H3040.7576750.4338180.8205550.180*
C3360.6071 (4)0.8899 (7)0.3229 (4)0.160 (4)
H3360.6027230.9377400.3016190.192*
C3110.7127 (3)0.9687 (5)0.8138 (5)0.154 (4)
H3110.7269501.0071600.8363360.185*
C3170.6406 (6)0.5876 (6)0.6768 (6)0.115 (6)0.65 (3)
H3170.6392090.6505670.6763820.139*0.65 (3)
C3330.6213 (4)0.7639 (6)0.3847 (4)0.146 (3)
H3330.6267210.7172160.4065130.175*
C3050.8027 (3)0.4279 (5)0.8744 (4)0.167 (5)
H3050.8067660.3660250.8713960.200*
C3180.6174 (6)0.5378 (6)0.6430 (7)0.115 (6)0.65 (3)
H3180.5999110.5674470.6192540.139*0.65 (3)
C3320.6477 (4)0.7795 (6)0.3556 (4)0.159 (4)
H3320.6717510.7469220.3586130.191*
C3120.6652 (4)0.9506 (6)0.7514 (4)0.168 (4)
H3120.6445880.9754220.7292580.202*
C3130.6704 (3)0.8607 (5)0.7516 (3)0.153 (4)
H3130.6550490.8245270.7288700.183*
C3310.4640 (3)0.9539 (7)0.4164 (4)0.164 (3)
H3310.4751230.9536050.3891190.196*
I4020.8888 (3)0.2586 (4)0.9062 (5)0.229 (4)0.306 (15)
Zn410.8723 (4)0.3985 (7)0.9429 (5)0.135 (4)0.306 (15)
I4010.8487 (3)0.4058 (7)1.0189 (4)0.194 (3)0.306 (15)
I4030.7536 (2)1.2122 (2)0.8279 (3)0.250 (4)0.457 (6)
Zn420.6906 (3)1.1429 (2)0.7891 (3)0.171 (2)0.457 (6)
I4040.6569 (4)1.1851 (3)0.7086 (2)0.292 (5)0.457 (6)
C3300.4307 (3)1.0092 (7)0.4230 (5)0.170 (4)
H3300.4195581.0451460.3976000.204*
Zn430.5736 (2)0.3797 (5)0.6024 (3)0.123 (3)0.389 (3)
I4050.51710 (18)0.3505 (5)0.6437 (2)0.186 (3)0.389 (3)
I4060.61076 (16)0.2626 (2)0.56423 (17)0.158 (2)0.389 (3)
I5060.6395 (5)0.2792 (11)0.5446 (5)0.080*0.0267 (11)
I5050.5424 (5)0.3242 (11)0.6206 (6)0.080*0.0267 (11)
Zn530.5953 (10)0.375 (3)0.5804 (13)0.080*0.0267 (11)
C4180.6050 (6)0.5232 (14)0.6596 (9)0.115 (6)0.35 (3)
H4180.5783330.5406610.6488050.18 (10)*0.35 (3)
C4170.6285 (6)0.5752 (13)0.6923 (9)0.115 (6)0.35 (3)
H4170.6194430.6309500.7012540.3 (3)*0.35 (3)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
I3060.1139 (12)0.0540 (6)0.1178 (6)0.0177 (6)0.0055 (6)0.0033 (4)
I3050.0968 (7)0.0962 (8)0.0969 (7)0.0234 (6)0.0123 (6)0.0066 (6)
I3020.232 (3)0.0638 (9)0.410 (6)0.0082 (12)0.237 (4)0.0216 (16)
Zn330.0791 (11)0.0461 (12)0.0837 (10)0.0014 (9)0.0225 (8)0.0045 (9)
I3040.2177 (17)0.0643 (6)0.1389 (9)0.0220 (8)0.0221 (10)0.0121 (5)
I3030.1642 (14)0.0612 (6)0.2360 (19)0.0259 (7)0.0282 (13)0.0475 (8)
I3010.1419 (16)0.300 (5)0.229 (3)0.056 (2)0.0660 (18)0.149 (3)
Zn310.127 (2)0.087 (2)0.208 (5)0.0356 (18)0.102 (3)0.051 (2)
Zn320.1429 (18)0.0422 (9)0.1383 (17)0.0069 (10)0.0173 (13)0.0089 (9)
N3020.096 (3)0.040 (2)0.140 (4)0.008 (2)0.058 (3)0.006 (2)
N3060.089 (3)0.062 (3)0.106 (3)0.009 (2)0.024 (3)0.004 (2)
N3070.109 (3)0.067 (3)0.107 (3)0.004 (3)0.039 (3)0.012 (3)
N3090.112 (4)0.062 (3)0.128 (4)0.008 (3)0.053 (3)0.010 (3)
N3040.095 (3)0.043 (2)0.134 (4)0.003 (2)0.042 (3)0.005 (2)
N3100.124 (5)0.080 (4)0.196 (6)0.015 (4)0.080 (4)0.006 (4)
N3030.103 (3)0.044 (2)0.130 (4)0.010 (2)0.042 (3)0.007 (2)
N3080.103 (3)0.065 (3)0.108 (3)0.001 (2)0.050 (3)0.006 (2)
N00I0.114 (3)0.045 (2)0.137 (4)0.006 (2)0.061 (3)0.003 (2)
C3210.093 (3)0.063 (3)0.098 (3)0.001 (3)0.033 (3)0.005 (3)
C3200.090 (3)0.061 (3)0.105 (4)0.002 (3)0.042 (3)0.006 (3)
C3270.106 (4)0.056 (3)0.143 (4)0.006 (3)0.067 (3)0.006 (3)
C3190.088 (3)0.065 (3)0.099 (3)0.002 (3)0.033 (3)0.005 (3)
C3240.095 (3)0.057 (3)0.105 (4)0.002 (3)0.042 (3)0.004 (3)
C3250.097 (4)0.062 (3)0.118 (4)0.007 (3)0.053 (4)0.006 (3)
C3160.090 (3)0.046 (3)0.132 (4)0.003 (2)0.046 (3)0.005 (3)
C3070.099 (3)0.037 (2)0.142 (5)0.000 (2)0.033 (3)0.000 (3)
C3260.108 (4)0.070 (4)0.122 (5)0.010 (3)0.038 (4)0.008 (3)
C3080.082 (3)0.044 (2)0.140 (5)0.006 (2)0.037 (3)0.009 (3)
C3280.119 (4)0.057 (3)0.145 (5)0.018 (3)0.053 (4)0.006 (4)
N3050.199 (7)0.041 (3)0.181 (6)0.012 (4)0.013 (6)0.007 (3)
N3010.124 (4)0.065 (3)0.222 (7)0.032 (3)0.100 (5)0.046 (4)
C3060.098 (3)0.044 (3)0.146 (5)0.008 (3)0.041 (4)0.008 (3)
C3030.101 (3)0.049 (3)0.146 (5)0.016 (3)0.062 (4)0.010 (3)
C3230.109 (4)0.069 (4)0.153 (6)0.021 (4)0.009 (5)0.015 (4)
C3340.134 (5)0.071 (4)0.127 (5)0.009 (4)0.032 (5)0.000 (4)
N3110.220 (9)0.060 (4)0.162 (6)0.015 (5)0.015 (6)0.007 (4)
C3220.114 (4)0.078 (4)0.132 (5)0.021 (4)0.009 (4)0.021 (4)
C3150.111 (4)0.057 (3)0.141 (5)0.008 (3)0.064 (4)0.005 (3)
C3140.124 (4)0.053 (3)0.144 (5)0.003 (3)0.067 (4)0.001 (3)
C3020.136 (5)0.052 (3)0.176 (7)0.020 (3)0.083 (5)0.016 (4)
C3290.116 (4)0.063 (3)0.174 (6)0.011 (3)0.068 (4)0.013 (4)
C3090.113 (4)0.048 (3)0.143 (5)0.001 (3)0.018 (4)0.006 (3)
C3100.135 (5)0.044 (3)0.193 (8)0.004 (3)0.036 (5)0.010 (4)
C3010.146 (6)0.066 (4)0.181 (7)0.036 (4)0.097 (6)0.028 (4)
C3350.159 (7)0.104 (6)0.145 (7)0.018 (6)0.011 (6)0.032 (5)
C3040.119 (5)0.049 (3)0.234 (9)0.008 (3)0.107 (6)0.006 (4)
C3360.211 (11)0.086 (6)0.176 (9)0.001 (7)0.019 (9)0.019 (6)
C3110.158 (7)0.061 (4)0.233 (11)0.027 (5)0.006 (8)0.037 (6)
C3170.123 (8)0.037 (3)0.153 (9)0.009 (4)0.071 (8)0.016 (4)
C3330.183 (9)0.081 (5)0.168 (8)0.012 (6)0.016 (8)0.017 (5)
C3050.140 (6)0.064 (4)0.244 (10)0.013 (4)0.110 (7)0.021 (5)
C3180.123 (8)0.037 (3)0.153 (9)0.009 (4)0.071 (8)0.016 (4)
C3320.227 (11)0.070 (5)0.187 (9)0.014 (6)0.050 (10)0.017 (5)
C3120.248 (12)0.067 (5)0.166 (8)0.039 (6)0.030 (8)0.016 (5)
C3130.199 (9)0.062 (4)0.164 (7)0.024 (5)0.065 (7)0.000 (4)
C3310.151 (6)0.123 (7)0.189 (7)0.038 (5)0.048 (5)0.052 (6)
I4020.222 (4)0.0574 (14)0.336 (8)0.035 (2)0.155 (5)0.014 (3)
Zn410.125 (5)0.059 (2)0.180 (7)0.011 (2)0.089 (5)0.023 (4)
I4010.128 (3)0.202 (5)0.216 (5)0.032 (3)0.069 (3)0.091 (4)
I4030.272 (5)0.0867 (15)0.434 (8)0.074 (2)0.183 (6)0.108 (3)
Zn420.281 (7)0.0450 (13)0.201 (5)0.018 (3)0.082 (5)0.002 (2)
I4040.570 (12)0.117 (2)0.224 (4)0.170 (5)0.168 (6)0.088 (3)
C3300.146 (7)0.111 (7)0.221 (9)0.049 (6)0.057 (6)0.053 (7)
Zn430.119 (5)0.053 (2)0.165 (6)0.011 (2)0.066 (4)0.003 (3)
I4050.175 (4)0.165 (4)0.187 (4)0.061 (3)0.056 (3)0.005 (3)
I4060.130 (2)0.0532 (11)0.258 (4)0.0047 (10)0.057 (3)0.0215 (18)
C4180.123 (8)0.037 (3)0.153 (9)0.009 (4)0.071 (8)0.016 (4)
C4170.123 (8)0.037 (3)0.153 (9)0.009 (4)0.071 (8)0.016 (4)
Geometric parameters (Å, º) top
I306—Zn332.520 (5)N301—C3011.312 (10)
I305—Zn332.538 (5)N301—C3051.303 (10)
I302—Zn312.547 (6)N301—Zn412.073 (11)
Zn33—N3062.079 (6)C306—C3031.466 (8)
Zn33—N00I2.096 (6)C303—C3021.373 (9)
I304—Zn322.528 (3)C303—C3041.368 (9)
I303—Zn322.517 (3)C323—H3230.9500
I301—Zn312.546 (6)C323—C3221.408 (10)
Zn31—N310i2.087 (10)C334—C3351.389 (12)
Zn31—N3012.099 (7)C334—C3331.369 (13)
Zn32—N3052.112 (6)N311—C3361.303 (14)
Zn32—N311ii2.034 (10)N311—C3321.363 (13)
N302—C3081.328 (7)N311—Zn42iv2.177 (12)
N302—C3061.326 (8)C322—H3220.9500
N306—C3191.329 (8)C315—H3150.9500
N306—C3231.289 (10)C315—C3141.376 (8)
N306—Zn432.102 (9)C314—H3140.9500
N306—Zn532.05 (4)C302—H3020.9500
N307—C3241.292 (9)C302—C3011.398 (9)
N307—C3261.321 (9)C329—H3290.9500
N309—C3251.350 (10)C309—C3101.350 (10)
N309—C3261.347 (10)C309—C3131.404 (10)
N304—C3071.326 (8)C310—H3100.9500
N304—C3081.326 (7)C310—C3111.395 (11)
N310—C3291.357 (11)C301—H3010.9500
N310—Zn41iii1.928 (13)C335—H3350.9500
N310—C3301.304 (15)C335—C3361.356 (15)
N303—C3071.332 (7)C304—H3040.9500
N303—C3061.328 (7)C304—C3051.365 (9)
N308—C3241.372 (9)C336—H3360.9500
N308—C3251.332 (8)C311—H3110.9500
N00I—C3141.323 (7)C317—H3170.9500
N00I—C3181.347 (9)C317—C3181.383 (10)
N00I—Zn432.065 (9)C333—H3330.9500
N00I—Zn532.19 (4)C333—C3321.369 (15)
N00I—C4181.349 (15)C305—H3050.9500
C321—C3201.360 (9)C318—H3180.9500
C321—C3241.502 (9)C332—H3320.9500
C321—C3221.390 (10)C312—H3120.9500
C320—H3200.9500C312—C3131.365 (11)
C320—C3191.385 (9)C313—H3130.9500
C327—C3251.469 (11)C331—H3310.9500
C327—C3281.328 (12)C331—C3301.451 (16)
C327—C3311.395 (11)I402—Zn412.480 (11)
C319—H3190.9500Zn41—I4012.512 (12)
C316—C3081.477 (8)Zn41—C330i2.58 (2)
C316—C3151.351 (8)I403—Zn422.489 (7)
C316—C3171.415 (10)Zn42—I4042.535 (7)
C316—C4171.417 (14)C330—H3300.9500
C307—C3091.499 (7)Zn43—I4052.497 (9)
C326—C3341.439 (12)Zn43—I4062.549 (9)
C328—H3280.9500I506—Zn532.45 (4)
C328—C3291.390 (11)I505—Zn532.45 (4)
N305—C3111.324 (14)C418—H4180.9500
N305—C3121.296 (13)C418—C4171.386 (14)
N305—Zn422.120 (7)C417—H4170.9500
I306—Zn33—I305128.3 (2)C336—N311—Zn42iv134.2 (8)
N306—Zn33—I306108.9 (3)C332—N311—Zn32iv124.3 (9)
N306—Zn33—I305106.5 (3)C332—N311—Zn42iv107.4 (9)
N306—Zn33—N00I97.2 (3)C321—C322—C323116.4 (8)
N00I—Zn33—I306110.2 (3)C321—C322—H322121.8
N00I—Zn33—I305101.3 (3)C323—C322—H322121.8
I301—Zn31—I302128.9 (3)C316—C315—H315119.7
N310i—Zn31—I302102.5 (4)C316—C315—C314120.6 (5)
N310i—Zn31—I301111.1 (4)C314—C315—H315119.7
N310i—Zn31—N30198.7 (4)N00I—C314—C315122.2 (6)
N301—Zn31—I302102.2 (3)N00I—C314—H314118.9
N301—Zn31—I301109.3 (4)C315—C314—H314118.9
I303—Zn32—I304123.08 (15)C303—C302—H302120.5
N305—Zn32—I304109.5 (3)C303—C302—C301119.1 (6)
N305—Zn32—I303107.3 (3)C301—C302—H302120.5
N311ii—Zn32—I304111.1 (3)N310—C329—C328122.9 (10)
N311ii—Zn32—I303101.8 (3)N310—C329—H329118.5
N311ii—Zn32—N305101.9 (4)C328—C329—H329118.5
C306—N302—C308115.0 (5)C310—C309—C307124.4 (6)
C319—N306—Zn33124.9 (5)C310—C309—C313118.0 (6)
C319—N306—Zn43115.6 (5)C313—C309—C307117.5 (6)
C319—N306—Zn53145.2 (11)C309—C310—H310120.6
C323—N306—Zn33115.7 (4)C309—C310—C311118.8 (8)
C323—N306—C319119.0 (6)C311—C310—H310120.6
C323—N306—Zn43124.8 (5)N301—C301—C302122.4 (6)
C323—N306—Zn5395.0 (11)N301—C301—H301118.8
C324—N307—C326116.0 (7)C302—C301—H301118.8
C326—N309—C325116.1 (6)C334—C335—H335121.9
C307—N304—C308115.1 (4)C336—C335—C334116.2 (11)
C329—N310—Zn31iii119.5 (9)C336—C335—H335121.9
C329—N310—Zn41iii141.0 (11)C303—C304—H304119.8
C330—N310—Zn31iii125.5 (7)C305—C304—C303120.4 (6)
C330—N310—C329114.5 (8)C305—C304—H304119.8
C330—N310—Zn41iii104.5 (8)N311—C336—C335127.4 (10)
C306—N303—C307114.3 (5)N311—C336—H336116.3
C325—N308—C324113.4 (7)C335—C336—H336116.3
C314—N00I—Zn33120.4 (4)N305—C311—C310122.3 (9)
C314—N00I—C318117.3 (6)N305—C311—H311118.8
C314—N00I—Zn43124.1 (4)C310—C311—H311118.8
C314—N00I—Zn53114.9 (11)C316—C317—H317120.8
C314—N00I—C418115.6 (10)C318—C317—C316118.5 (7)
C318—N00I—Zn33121.8 (5)C318—C317—H317120.8
C418—N00I—Zn43110.7 (8)C334—C333—H333118.7
C320—C321—C324123.5 (6)C334—C333—C332122.7 (10)
C320—C321—C322119.7 (6)C332—C333—H333118.7
C322—C321—C324116.8 (7)N301—C305—C304123.1 (7)
C321—C320—H320120.6N301—C305—H305118.4
C321—C320—C319118.8 (6)C304—C305—H305118.4
C319—C320—H320120.6N00I—C318—C317121.8 (7)
C328—C327—C325121.3 (6)N00I—C318—H318119.1
C328—C327—C331121.8 (8)C317—C318—H318119.1
C331—C327—C325116.9 (10)N311—C332—C333119.0 (11)
N306—C319—C320122.1 (7)N311—C332—H332120.5
N306—C319—H319118.9C333—C332—H332120.5
C320—C319—H319118.9N305—C312—H312118.4
N307—C324—N308126.6 (6)N305—C312—C313123.2 (10)
N307—C324—C321118.3 (6)C313—C312—H312118.4
N308—C324—C321115.1 (7)C309—C313—H313120.6
N309—C325—C327118.2 (6)C312—C313—C309118.7 (8)
N308—C325—N309124.0 (7)C312—C313—H313120.6
N308—C325—C327117.7 (8)C327—C331—H331123.8
C315—C316—C308123.5 (5)C327—C331—C330112.3 (12)
C315—C316—C317116.4 (7)C330—C331—H331123.8
C315—C316—C417115.8 (9)N310i—Zn41—N301105.0 (5)
C317—C316—C308119.3 (6)N310i—Zn41—I402117.8 (7)
C417—C316—C308117.2 (9)N310i—Zn41—I40194.8 (6)
N304—C307—N303125.3 (5)N310i—Zn41—C330i29.3 (4)
N304—C307—C309117.0 (5)N301—Zn41—I402116.3 (5)
N303—C307—C309117.6 (5)N301—Zn41—I40194.5 (6)
N307—C326—N309123.8 (8)N301—Zn41—C330i100.0 (6)
N307—C326—C334118.9 (7)I402—Zn41—I401124.0 (6)
N309—C326—C334117.3 (7)I402—Zn41—C330i96.6 (6)
N302—C308—C316117.9 (5)I401—Zn41—C330i124.0 (5)
N304—C308—N302124.6 (5)N305—Zn42—N311ii97.0 (4)
N304—C308—C316117.3 (5)N305—Zn42—I403120.2 (4)
C327—C328—H328119.8N305—Zn42—I40496.9 (3)
C327—C328—C329120.3 (7)N311ii—Zn42—I403117.3 (4)
C329—C328—H328119.8N311ii—Zn42—I40497.2 (4)
C311—N305—Zn32127.6 (6)I403—Zn42—I404122.9 (2)
C311—N305—Zn42106.1 (7)N310—C330—C331128.1 (9)
C312—N305—Zn32113.2 (7)N310—C330—Zn41iii46.3 (6)
C312—N305—C311118.6 (7)N310—C330—H330116.0
C312—N305—Zn42135.1 (7)C331—C330—Zn41iii174.4 (10)
C301—N301—Zn31114.8 (6)C331—C330—H330116.0
C301—N301—Zn41125.6 (5)N306—Zn43—I405112.5 (4)
C305—N301—Zn31126.3 (5)N306—Zn43—I406102.6 (4)
C305—N301—C301118.2 (6)N00I—Zn43—N30697.5 (4)
C305—N301—Zn41115.2 (6)N00I—Zn43—I405111.9 (4)
N302—C306—N303125.3 (5)N00I—Zn43—I406102.8 (4)
N302—C306—C303116.9 (5)I405—Zn43—I406125.5 (4)
N303—C306—C303117.8 (5)N306—Zn53—N00I95.3 (16)
C302—C303—C306122.2 (6)N306—Zn53—I506127.8 (17)
C304—C303—C306121.0 (5)N306—Zn53—I50590.3 (14)
C304—C303—C302116.7 (5)N00I—Zn53—I506119.8 (15)
N306—C323—H323118.1N00I—Zn53—I50586.9 (13)
N306—C323—C322123.7 (7)I505—Zn53—I506126.0 (18)
C322—C323—H323118.1N00I—C418—H418119.1
C335—C334—C326122.5 (9)N00I—C418—C417121.8 (14)
C333—C334—C326120.0 (8)C417—C418—H418119.1
C333—C334—C335117.5 (10)C316—C417—H417121.0
Zn32iv—N311—Zn42iv22.0 (2)C418—C417—C316118.0 (13)
C336—N311—Zn32iv118.6 (8)C418—C417—H417121.0
C336—N311—C332117.0 (11)
Zn33—N306—C319—C320166.6 (4)C328—C327—C325—N309159.1 (6)
Zn33—N306—C323—C322167.0 (6)C328—C327—C325—N30822.5 (8)
Zn33—N00I—C314—C315173.7 (7)C328—C327—C331—C3301.4 (13)
Zn33—N00I—C318—C317174.1 (11)N305—C312—C313—C3094 (2)
Zn31iii—N310—C329—C328172.9 (5)C306—N302—C308—N3046.6 (11)
Zn31iii—N310—C330—C331173.3 (9)C306—N302—C308—C316179.3 (7)
Zn31—N301—C301—C302170.7 (9)C306—N303—C307—N3042.0 (11)
Zn31—N301—C305—C304168.1 (10)C306—N303—C307—C309175.4 (7)
Zn32—N305—C311—C310176.2 (8)C306—C303—C302—C301179.9 (9)
Zn32—N305—C312—C313179.1 (11)C306—C303—C304—C305178.6 (10)
Zn32iv—N311—C336—C335169.9 (10)C303—C302—C301—N3010.3 (16)
Zn32iv—N311—C332—C333170.3 (8)C303—C304—C305—N3013 (2)
N302—C306—C303—C302176.0 (8)C323—N306—C319—C3205.4 (8)
N302—C306—C303—C3044.9 (12)C334—C335—C336—N3114.5 (18)
N306—C323—C322—C3212.4 (11)C334—C333—C332—N3114.0 (17)
N307—C326—C334—C335166.0 (7)C322—C321—C320—C3191.5 (8)
N307—C326—C334—C33314.9 (10)C322—C321—C324—N3070.9 (8)
N309—C326—C334—C33511.4 (10)C322—C321—C324—N308179.0 (5)
N309—C326—C334—C333167.7 (7)C315—C316—C308—N3021.3 (11)
N304—C307—C309—C310179.7 (8)C315—C316—C308—N304175.9 (7)
N304—C307—C309—C3130.5 (12)C315—C316—C317—C31814.2 (19)
N303—C307—C309—C3102.2 (12)C315—C316—C417—C41814 (3)
N303—C307—C309—C313177.0 (9)C314—N00I—C318—C31715 (2)
N303—C306—C303—C3021.5 (12)C314—N00I—C418—C41724 (3)
N303—C306—C303—C304177.6 (9)C302—C303—C304—C3052.2 (16)
N00I—C418—C417—C3167 (3)C329—N310—C330—C3311.4 (18)
C321—C320—C319—N3061.8 (8)C329—N310—C330—Zn41iii178.8 (10)
C320—C321—C324—N307179.6 (5)C309—C310—C311—N3051.4 (17)
C320—C321—C324—N3080.5 (7)C310—C309—C313—C3120.1 (17)
C320—C321—C322—C3231.3 (9)C301—N301—C305—C3041.2 (19)
C327—C328—C329—N3100.2 (11)C335—C334—C333—C3322.1 (15)
C327—C331—C330—N3101.9 (18)C304—C303—C302—C3010.9 (14)
C319—N306—C323—C3225.7 (10)C336—N311—C332—C3335.7 (16)
C324—N307—C326—N3093.1 (9)C311—N305—C312—C3137 (2)
C324—N307—C326—C334179.7 (5)C317—C316—C308—N302168.3 (14)
C324—N308—C325—N3092.3 (7)C317—C316—C308—N3046.3 (16)
C324—N308—C325—C327176.1 (5)C317—C316—C315—C31414.4 (17)
C324—C321—C320—C319178.1 (5)C333—C334—C335—C3362.0 (13)
C324—C321—C322—C323178.3 (6)C305—N301—C301—C3020.1 (17)
C325—N309—C326—N3073.2 (8)C318—N00I—C314—C31514.8 (18)
C325—N309—C326—C334179.5 (5)C332—N311—C336—C3356.4 (18)
C325—N308—C324—N3072.5 (8)C312—N305—C311—C3105.7 (17)
C325—N308—C324—C321177.6 (4)C313—C309—C310—C3111.4 (15)
C325—C327—C328—C329177.0 (6)C331—C327—C325—N30923.1 (9)
C325—C327—C331—C330176.4 (8)C331—C327—C325—N308155.4 (7)
C316—C315—C314—N00I0.1 (14)C331—C327—C328—C3290.7 (11)
C316—C317—C318—N00I0 (2)Zn41iii—N310—C329—C328178.7 (8)
C307—N304—C308—N3022.1 (11)Zn41iii—N310—C330—C331179.8 (11)
C307—N304—C308—C316176.3 (7)Zn41—N301—C301—C302167.7 (10)
C307—N303—C306—N3023.2 (11)Zn41—N301—C305—C304170.3 (11)
C307—N303—C306—C303179.5 (7)Zn42—N305—C311—C310177.2 (9)
C307—C309—C310—C311177.8 (9)Zn42—N305—C312—C313176.7 (10)
C307—C309—C313—C312179.2 (11)Zn42iv—N311—C336—C335170.5 (9)
C326—N307—C324—N3080.0 (8)Zn42iv—N311—C332—C333173.9 (9)
C326—N307—C324—C321179.9 (5)C330—N310—C329—C3280.5 (12)
C326—N309—C325—N3080.3 (8)Zn43—N306—C319—C320165.7 (5)
C326—N309—C325—C327178.7 (5)Zn43—N306—C323—C322164.5 (6)
C326—C334—C335—C336177.0 (8)Zn43—N00I—C314—C315163.6 (7)
C326—C334—C333—C332177.0 (9)Zn43—N00I—C418—C417171.9 (17)
C308—N302—C306—N3037.2 (11)Zn53—N306—C319—C320160.4 (19)
C308—N302—C306—C303175.5 (7)Zn53—N306—C323—C322166.2 (13)
C308—N304—C307—N3032.5 (11)Zn53—N00I—C314—C315164.6 (13)
C308—N304—C307—C309174.9 (7)C418—N00I—C314—C31520.7 (19)
C308—C316—C315—C314175.7 (8)C417—C316—C308—N302159.5 (16)
C308—C316—C317—C318175.4 (11)C417—C316—C308—N30425.9 (17)
C308—C316—C417—C418173.4 (16)C417—C316—C315—C31417.3 (19)
Symmetry codes: (i) x+1/2, y+3/2, z+1/2; (ii) x, y+2, z+1/2; (iii) x1/2, y+3/2, z1/2; (iv) x, y+2, z1/2.
catena-[bis(mu-2,4,6-tri(pyridin-4-yl)-1,3,5-triazine)-hexaiodo-tri-zinc (4_10_24c) top
Crystal data top
C36H24I6N12Zn3F(000) = 5856
Mr = 1582.18Dx = 1.386 Mg m3
Monoclinic, C2/cCu Kα radiation, λ = 1.54184 Å
a = 34.3369 (12) ÅCell parameters from 12682 reflections
b = 15.0656 (4) Åθ = 2.7–66.3°
c = 29.8140 (12) ŵ = 20.49 mm1
β = 100.460 (3)°T = 100 K
V = 15166.7 (9) Å3Block, colourless
Z = 80.2 × 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 HF9615 reflections with I > 2σ(I)
Arc)Sec VHF Varimax focusing mirrors monochromatorRint = 0.043
Detector resolution: 10 pixels mm-1θmax = 68.3°, θmin = 2.6°
profile data from ω–scansh = 3641
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 = 1818
Tmin = 0.058, Tmax = 0.312l = 3535
70635 measured reflections
Refinement top
Refinement on F2Primary atom site location: dual
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.065H-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 reflectionsΔρmax = 0.71 e Å3
622 parametersΔρmin = 0.81 e Å3
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
xyzUiso*/UeqOcc. (<1)
I4050.88716 (15)0.2621 (3)0.93846 (14)0.1298 (17)0.446
I4060.98073 (19)0.3541 (5)0.86212 (16)0.152 (2)0.446
I3030.6213 (2)0.2626 (4)0.5707 (2)0.175 (3)0.4844
I4020.37532 (8)0.65786 (16)0.80721 (9)0.1180 (7)0.4781
Zn430.9234 (3)0.3803 (8)0.9022 (4)0.119 (4)0.446
I4010.26912 (9)0.73296 (18)0.70597 (11)0.1338 (8)0.4781
I3040.66037 (18)0.4522 (5)0.46659 (18)0.171 (2)0.4844
Zn320.6356 (2)0.4175 (5)0.5396 (3)0.116 (2)0.4844
Zn410.32972 (14)0.6384 (4)0.73113 (18)0.0977 (11)0.4781
N3030.4309 (2)0.7777 (4)0.5599 (2)0.0952 (19)
N3080.78080 (16)0.5521 (3)0.7243 (2)0.0851 (17)
N3050.4382 (2)1.0244 (4)0.4518 (2)0.0894 (17)
N3120.87991 (17)0.4485 (3)0.8595 (2)0.0887 (18)
N3090.76649 (18)0.6887 (4)0.6843 (2)0.0898 (17)
N3020.4653 (2)0.6432 (4)0.5828 (2)0.094 (2)
N3040.48346 (19)0.7322 (4)0.5245 (2)0.0913 (18)
N3100.81810 (18)0.6800 (3)0.7496 (2)0.0931 (19)
N3060.5842 (3)0.4868 (6)0.5427 (4)0.121 (3)
C3090.4514 (2)0.8736 (4)0.5040 (2)0.0802 (19)
C3170.5208 (2)0.5981 (5)0.5480 (3)0.092 (2)
C3130.4683 (2)0.9662 (5)0.4469 (3)0.0800 (17)
H3130.4846970.9790510.4252740.096*
C3260.7944 (2)0.7256 (4)0.7167 (3)0.092 (2)
C3270.8095 (2)0.5943 (4)0.7526 (3)0.085 (2)
C3070.4559 (3)0.7872 (5)0.5310 (3)0.089 (2)
N3110.8139 (3)1.0030 (4)0.7220 (4)0.129 (3)
C3140.4749 (2)0.8895 (5)0.4729 (3)0.089 (2)
H3140.4953620.8492340.4690610.106*
N3070.6738 (2)0.4709 (4)0.5952 (3)0.131 (3)
C3350.8339 (2)0.5438 (4)0.7905 (3)0.083 (2)
C3250.7620 (2)0.6016 (4)0.6898 (3)0.087 (2)
C3080.4877 (3)0.6602 (5)0.5514 (3)0.094 (3)
C3340.8265 (2)0.4555 (4)0.7971 (3)0.098 (3)
H3340.8054050.4259040.7778810.118*
C3220.7317 (2)0.5567 (4)0.6566 (3)0.092 (2)
C3330.8502 (2)0.4112 (5)0.8316 (3)0.097 (2)
H3330.8449460.3501040.8358180.116*
C3060.4376 (3)0.7026 (5)0.5854 (3)0.093 (2)
C3280.8011 (2)0.8224 (5)0.7172 (3)0.092 (2)
N3010.3605 (4)0.6575 (6)0.6761 (4)0.149 (4)
C3110.4175 (3)1.0069 (6)0.4834 (3)0.105 (3)
H3110.3983801.0494870.4885000.126*
C3030.4116 (3)0.6881 (5)0.6169 (3)0.094 (2)
C3180.5373 (3)0.5928 (6)0.5109 (4)0.115 (3)
H3180.5275140.6287150.4851100.138*
C3210.7081 (2)0.6021 (6)0.6209 (3)0.107 (3)
H3210.7115430.6640140.6169900.129*
C3100.4213 (3)0.9303 (6)0.5102 (3)0.110 (3)
H3100.4042790.9181260.5312380.133*
C3190.5685 (3)0.5356 (6)0.5097 (4)0.114 (3)
H3190.5788850.5326060.4823510.137*
C3230.7242 (3)0.4677 (5)0.6610 (4)0.127 (4)
H3230.7380350.4346760.6860580.152*
C3200.6800 (3)0.5567 (5)0.5919 (3)0.125 (4)
H3200.6640450.5884970.5678020.150*
C3040.4181 (4)0.6246 (7)0.6506 (4)0.126 (3)
H3040.4412340.5889930.6536190.151*
C3020.3779 (4)0.7320 (7)0.6161 (4)0.132 (4)
H3020.3719820.7781250.5942070.159*
C3290.7794 (3)0.8794 (5)0.6856 (4)0.140 (4)
H3290.7593640.8575520.6619720.169*
C3240.6966 (3)0.4275 (6)0.6284 (5)0.165 (6)
H3240.6936020.3649710.6298920.197*
C3300.7879 (4)0.9709 (8)0.6898 (6)0.167 (6)
H3300.7738031.0104440.6678750.201*
C3360.8619 (3)0.5839 (5)0.8198 (4)0.146 (5)
H3360.8666180.6454710.8165840.176*
C3370.8846 (3)0.5362 (6)0.8553 (4)0.148 (5)
H3370.9037020.5665080.8770020.178*
C3050.3932 (5)0.6114 (7)0.6790 (5)0.151 (5)
H3050.3992250.5674690.7020950.181*
C3160.5359 (4)0.5468 (8)0.5857 (5)0.149 (4)
H3160.5257750.5474260.6132540.179*
C3010.3512 (4)0.7177 (7)0.6434 (5)0.133 (4)
H3010.3269020.7492120.6393380.159*
C3320.8292 (4)0.8618 (6)0.7493 (4)0.143 (5)
H3320.8453020.8261090.7715900.171*
C3310.8346 (5)0.9510 (6)0.7497 (5)0.180 (7)
H3310.8550290.9754680.7721050.216*
I4030.6133 (2)0.2578 (4)0.5912 (3)0.198 (4)0.4678
Zn420.6298 (2)0.3990 (5)0.5519 (3)0.146 (5)0.4678
I4040.65268 (19)0.4133 (5)0.4764 (2)0.201 (3)0.4678
I3010.25179 (12)0.71690 (19)0.68020 (19)0.228 (2)0.4934
Zn310.3151 (2)0.6427 (3)0.7150 (2)0.167 (3)0.4934
I3020.35266 (16)0.6788 (2)0.79531 (14)0.235 (2)0.4934
I3050.88189 (13)0.2648 (2)0.94546 (9)0.0873 (7)0.5158
Zn330.92032 (19)0.3745 (5)0.90559 (18)0.0617 (10)0.5158
I3060.97521 (11)0.3457 (3)0.86120 (8)0.0818 (5)0.5158
I5030.5963 (4)0.2682 (10)0.6073 (4)0.080*0.0478
I5040.6443 (5)0.4164 (10)0.4942 (5)0.080*0.0478
Zn520.6191 (12)0.396 (3)0.5660 (13)0.080*0.0478
I5010.2406 (6)0.6980 (15)0.6445 (6)0.080*0.0285
I5020.3190 (5)0.7038 (14)0.7761 (6)0.080*0.0285
Zn510.3033 (14)0.647 (4)0.6911 (14)0.080*0.0285
C3150.5697 (4)0.4907 (8)0.5783 (6)0.150 (5)
H3150.5816020.4542210.6030260.181*
I5050.8607 (5)0.2796 (10)0.9557 (5)0.080*0.0381
I5060.9690 (6)0.3440 (14)0.8857 (7)0.080*0.0381
Zn530.9082 (14)0.378 (4)0.9194 (18)0.080*0.0381
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
I4050.111 (2)0.0504 (11)0.202 (4)0.0000 (11)0.041 (2)0.0076 (18)
I4060.149 (4)0.120 (3)0.160 (3)0.050 (3)0.045 (2)0.008 (2)
I3030.150 (3)0.0634 (12)0.250 (4)0.0038 (16)0.126 (3)0.0180 (18)
I4020.1695 (16)0.0603 (7)0.1131 (9)0.0146 (8)0.0038 (10)0.0091 (6)
Zn430.117 (6)0.051 (3)0.156 (7)0.011 (3)0.061 (4)0.005 (3)
I4010.1421 (16)0.0548 (8)0.201 (2)0.0194 (8)0.0226 (13)0.0306 (9)
I3040.114 (2)0.231 (5)0.1494 (19)0.017 (2)0.0273 (14)0.098 (3)
Zn320.099 (3)0.074 (3)0.151 (3)0.017 (2)0.046 (2)0.037 (3)
Zn410.1195 (19)0.0388 (13)0.124 (2)0.0057 (12)0.0060 (17)0.0085 (13)
N3030.096 (4)0.071 (4)0.103 (4)0.001 (3)0.024 (4)0.009 (3)
N3080.072 (3)0.036 (2)0.129 (4)0.003 (2)0.031 (3)0.004 (3)
N3050.101 (4)0.064 (3)0.090 (4)0.009 (3)0.017 (3)0.006 (3)
N3120.081 (3)0.044 (3)0.122 (4)0.001 (2)0.031 (3)0.010 (3)
N3090.093 (4)0.043 (3)0.118 (4)0.009 (3)0.023 (3)0.002 (3)
N3020.101 (4)0.062 (3)0.099 (4)0.008 (3)0.039 (4)0.006 (3)
N3040.089 (4)0.061 (3)0.105 (4)0.002 (3)0.032 (3)0.003 (3)
N3100.088 (4)0.039 (2)0.132 (5)0.001 (2)0.034 (3)0.003 (3)
N3060.104 (6)0.099 (6)0.139 (6)0.004 (4)0.041 (5)0.007 (5)
C3090.087 (4)0.057 (4)0.082 (4)0.006 (3)0.025 (4)0.000 (3)
C3170.087 (5)0.058 (4)0.107 (5)0.002 (3)0.042 (4)0.000 (4)
C3130.066 (4)0.067 (4)0.097 (4)0.007 (3)0.012 (3)0.006 (3)
C3260.077 (4)0.049 (3)0.131 (6)0.004 (3)0.029 (4)0.004 (3)
C3270.080 (4)0.042 (3)0.115 (5)0.002 (3)0.028 (4)0.002 (3)
C3070.091 (5)0.065 (4)0.096 (5)0.004 (4)0.022 (4)0.006 (4)
N3110.155 (8)0.040 (3)0.178 (8)0.015 (4)0.004 (6)0.011 (4)
C3140.092 (5)0.054 (4)0.100 (5)0.002 (3)0.034 (4)0.001 (3)
N3070.099 (4)0.056 (3)0.199 (7)0.025 (3)0.079 (5)0.035 (4)
C3350.076 (4)0.043 (3)0.112 (5)0.003 (3)0.028 (3)0.003 (3)
C3250.075 (4)0.047 (3)0.124 (5)0.007 (3)0.022 (4)0.005 (3)
C3080.099 (5)0.054 (4)0.106 (5)0.000 (4)0.045 (5)0.011 (4)
C3340.101 (5)0.041 (3)0.126 (6)0.002 (3)0.050 (4)0.007 (3)
C3220.086 (4)0.040 (3)0.125 (5)0.013 (3)0.043 (4)0.006 (3)
C3330.106 (5)0.051 (3)0.112 (5)0.000 (3)0.036 (4)0.010 (3)
C3060.098 (5)0.062 (4)0.102 (5)0.002 (4)0.025 (4)0.008 (4)
C3280.096 (5)0.050 (3)0.120 (6)0.004 (3)0.008 (4)0.001 (4)
N3010.209 (11)0.063 (5)0.187 (9)0.035 (6)0.067 (8)0.010 (5)
C3110.106 (6)0.084 (5)0.122 (6)0.035 (5)0.014 (5)0.016 (5)
C3030.104 (6)0.066 (4)0.101 (5)0.007 (4)0.011 (5)0.001 (4)
C3180.114 (6)0.068 (5)0.135 (7)0.020 (4)0.051 (6)0.012 (5)
C3210.096 (5)0.067 (4)0.136 (6)0.008 (4)0.041 (5)0.008 (4)
C3100.112 (6)0.100 (6)0.116 (6)0.033 (5)0.009 (5)0.013 (5)
C3190.100 (5)0.068 (4)0.150 (7)0.017 (4)0.044 (5)0.007 (5)
C3230.112 (6)0.047 (4)0.180 (8)0.008 (4)0.082 (6)0.001 (4)
C3200.131 (7)0.060 (4)0.147 (7)0.035 (4)0.076 (6)0.023 (4)
C3040.133 (8)0.094 (7)0.159 (9)0.007 (6)0.048 (8)0.037 (6)
C3020.175 (11)0.080 (6)0.144 (8)0.014 (7)0.034 (8)0.031 (6)
C3290.146 (8)0.039 (4)0.205 (11)0.001 (4)0.052 (8)0.021 (5)
C3240.145 (8)0.052 (4)0.238 (12)0.008 (5)0.119 (9)0.007 (6)
C3300.146 (10)0.075 (7)0.271 (17)0.040 (7)0.013 (11)0.058 (9)
C3360.142 (7)0.044 (4)0.202 (10)0.006 (4)0.107 (7)0.019 (5)
C3370.142 (8)0.056 (4)0.197 (10)0.001 (5)0.101 (8)0.006 (5)
C3050.224 (15)0.073 (6)0.149 (9)0.044 (8)0.020 (10)0.017 (6)
C3160.137 (8)0.105 (7)0.184 (10)0.043 (7)0.029 (8)0.048 (7)
C3010.143 (9)0.077 (6)0.187 (11)0.028 (6)0.055 (9)0.027 (7)
C3320.203 (12)0.053 (4)0.141 (8)0.017 (6)0.051 (8)0.012 (5)
C3310.279 (18)0.046 (5)0.181 (11)0.042 (7)0.047 (11)0.008 (6)
I4030.150 (3)0.0590 (12)0.328 (9)0.0029 (14)0.104 (5)0.018 (3)
Zn420.098 (4)0.060 (2)0.231 (9)0.017 (3)0.099 (5)0.026 (4)
I4040.107 (3)0.235 (6)0.232 (5)0.033 (3)0.048 (3)0.139 (4)
I3010.252 (4)0.0760 (17)0.407 (6)0.070 (2)0.197 (5)0.095 (3)
Zn310.283 (9)0.0407 (15)0.201 (7)0.001 (4)0.109 (7)0.003 (4)
I3020.396 (6)0.108 (2)0.236 (4)0.122 (3)0.147 (4)0.080 (2)
I3050.1126 (15)0.0590 (10)0.0892 (8)0.0174 (9)0.0154 (9)0.0048 (6)
Zn330.067 (2)0.048 (2)0.0621 (13)0.0018 (14)0.0083 (12)0.0022 (12)
I3060.0825 (8)0.0880 (11)0.0708 (9)0.0172 (7)0.0026 (7)0.0071 (7)
C3150.115 (8)0.093 (7)0.210 (13)0.035 (6)0.060 (9)0.035 (9)
Geometric parameters (Å, º) top
I405—Zn432.525 (10)C334—H3340.9500
I406—Zn432.513 (10)C334—C3331.365 (9)
I303—Zn322.592 (9)C322—C3211.395 (10)
I402—Zn412.528 (5)C322—C3231.375 (10)
Zn43—N305i2.059 (14)C333—H3330.9500
Zn43—N3122.051 (10)C306—C3031.424 (12)
I401—Zn412.521 (5)C328—C3291.387 (11)
I304—Zn322.531 (9)C328—C3321.366 (12)
Zn32—N3062.069 (12)N301—C3051.311 (17)
Zn32—N3072.079 (9)N301—C3011.327 (15)
Zn41—N311ii2.115 (9)N301—Zn312.117 (12)
Zn41—N3012.127 (12)N301—Zn512.10 (5)
N303—C3071.328 (11)C311—H3110.9500
N303—C3061.360 (10)C311—C3101.395 (12)
N308—C3271.334 (8)C311—Zn53iii2.55 (6)
N308—C3251.337 (9)C303—C3041.377 (13)
N305—C3131.383 (10)C303—C3021.332 (15)
N305—C3111.304 (11)C318—H3180.9500
N305—Zn33iii2.071 (9)C318—C3191.380 (13)
N305—Zn53iii1.95 (6)C321—H3210.9500
N312—C3331.320 (9)C321—C3201.357 (11)
N312—C3371.340 (10)C310—H3100.9500
N312—Zn332.088 (8)C319—H3190.9500
N312—Zn532.15 (5)C323—H3230.9500
N309—C3261.351 (9)C323—C3241.369 (11)
N309—C3251.336 (9)C320—H3200.9500
N302—C3081.339 (12)C304—H3040.9500
N302—C3061.319 (11)C304—C3051.322 (17)
N304—C3071.299 (11)C302—H3020.9500
N304—C3081.342 (9)C302—C3011.345 (15)
N310—C3261.343 (9)C329—H3290.9500
N310—C3271.332 (8)C329—C3301.410 (15)
N306—C3191.266 (12)C324—H3240.9500
N306—Zn422.030 (12)C330—H3300.9500
N306—Zn521.86 (5)C336—H3360.9500
N306—C3151.253 (17)C336—C3371.395 (11)
C309—C3071.523 (10)C337—H3370.9500
C309—C3141.356 (11)C305—H3050.9500
C309—C3101.381 (11)C316—H3160.9500
C317—C3081.491 (12)C316—C3151.484 (19)
C317—C3181.333 (14)C301—H3010.9500
C317—C3161.385 (12)C332—H3320.9500
C313—H3130.9500C332—C3311.356 (12)
C313—C3141.388 (10)C331—H3310.9500
C326—C3281.476 (9)I403—Zn422.541 (9)
C327—C3351.489 (9)Zn42—I4042.524 (10)
N311—C3301.281 (17)I301—Zn312.496 (8)
N311—C3311.261 (15)Zn31—I3022.565 (8)
N311—Zn31iv2.116 (9)I305—Zn332.541 (6)
N311—Zn51iv2.35 (6)Zn33—I3062.529 (6)
C314—H3140.9500I503—Zn522.49 (5)
N307—C3201.316 (11)I504—Zn522.47 (4)
N307—C3241.318 (11)I501—Zn512.46 (5)
N307—Zn422.103 (9)I502—Zn512.64 (5)
N307—Zn522.23 (5)C315—H3150.9500
C335—C3341.373 (9)I505—Zn532.58 (5)
C335—C3361.322 (10)I506—Zn532.53 (5)
C325—C3221.466 (9)
I406—Zn43—I405125.6 (5)C305—N301—Zn51140.3 (18)
N305i—Zn43—I405105.1 (5)C301—N301—Zn41125.0 (10)
N305i—Zn43—I406109.8 (5)C301—N301—Zn31111.9 (10)
N312—Zn43—I405105.0 (4)C301—N301—Zn5195.8 (17)
N312—Zn43—I406109.2 (5)N305—C311—H311117.5
N312—Zn43—N305i98.8 (5)N305—C311—C310125.0 (8)
I304—Zn32—I303127.5 (4)N305—C311—Zn53iii48.3 (12)
N306—Zn32—I303102.6 (5)C310—C311—H311117.5
N306—Zn32—I304110.9 (5)C310—C311—Zn53iii167.0 (14)
N306—Zn32—N307101.0 (4)Zn53iii—C311—H31170.5
N307—Zn32—I303101.3 (4)C304—C303—C306123.5 (9)
N307—Zn32—I304110.1 (5)C302—C303—C306124.1 (8)
I401—Zn41—I402123.0 (3)C302—C303—C304112.4 (10)
N311ii—Zn41—I402109.2 (4)C317—C318—H318119.8
N311ii—Zn41—I401109.2 (4)C317—C318—C319120.4 (10)
N311ii—Zn41—N301100.5 (4)C319—C318—H318119.8
N301—Zn41—I402111.3 (4)C322—C321—H321120.5
N301—Zn41—I401101.1 (4)C320—C321—C322119.1 (8)
C307—N303—C306112.9 (8)C320—C321—H321120.5
C327—N308—C325114.7 (5)C309—C310—C311115.5 (9)
Zn43iii—N305—Zn33iii5.0 (4)C309—C310—H310122.3
C313—N305—Zn43iii117.2 (6)C311—C310—H310122.3
C313—N305—Zn33iii122.1 (6)N306—C319—C318124.5 (12)
C313—N305—Zn53iii139.7 (16)N306—C319—H319117.8
C311—N305—Zn43iii124.3 (6)C318—C319—H319117.8
C311—N305—C313117.7 (6)C322—C323—H323120.6
C311—N305—Zn33iii119.6 (6)C324—C323—C322118.7 (8)
C311—N305—Zn53iii101.7 (15)C324—C323—H323120.6
C333—N312—Zn43124.7 (6)N307—C320—C321123.5 (7)
C333—N312—C337117.0 (6)N307—C320—H320118.2
C333—N312—Zn33122.2 (5)C321—C320—H320118.2
C333—N312—Zn53119.6 (16)C303—C304—H304118.8
C337—N312—Zn43117.7 (6)C305—C304—C303122.4 (11)
C337—N312—Zn33120.7 (5)C305—C304—H304118.8
C337—N312—Zn53121.3 (17)C303—C302—H302116.8
C325—N309—C326113.5 (6)C303—C302—C301126.5 (10)
C306—N302—C308115.0 (7)C301—C302—H302116.8
C307—N304—C308115.4 (8)C328—C329—H329121.1
C327—N310—C326115.6 (6)C328—C329—C330117.9 (10)
C319—N306—Zn32120.4 (10)C330—C329—H329121.1
C319—N306—Zn42133.9 (10)N307—C324—C323123.6 (8)
C319—N306—Zn52150.2 (15)N307—C324—H324118.2
C315—N306—Zn32122.2 (8)C323—C324—H324118.2
C315—N306—C319116.9 (11)N311—C330—C329122.7 (11)
C315—N306—Zn42109.2 (8)N311—C330—H330118.6
C315—N306—Zn5292.6 (13)C329—C330—H330118.6
C314—C309—C307119.8 (7)C335—C336—H336119.8
C314—C309—C310122.3 (7)C335—C336—C337120.4 (7)
C310—C309—C307117.7 (9)C337—C336—H336119.8
C318—C317—C308122.6 (7)N312—C337—C336121.2 (7)
C318—C317—C316119.1 (10)N312—C337—H337119.4
C316—C317—C308118.2 (10)C336—C337—H337119.4
N305—C313—H313119.4N301—C305—C304121.5 (11)
N305—C313—C314121.2 (8)N301—C305—H305119.2
C314—C313—H313119.4C304—C305—H305119.2
N309—C326—C328120.1 (6)C317—C316—H316123.7
N310—C326—N309124.6 (6)C317—C316—C315112.7 (13)
N310—C326—C328115.3 (6)C315—C316—H316123.7
N308—C327—C335119.0 (5)N301—C301—C302117.1 (11)
N310—C327—N308124.6 (6)N301—C301—H301121.5
N310—C327—C335116.4 (5)C302—C301—H301121.5
N303—C307—C309114.8 (7)C328—C332—H332119.5
N304—C307—N303127.0 (7)C331—C332—C328121.0 (10)
N304—C307—C309118.2 (9)C331—C332—H332119.5
Zn41iv—N311—Zn31iv17.2 (2)N311—C331—C332123.4 (12)
Zn41iv—N311—Zn51iv35.1 (12)N311—C331—H331118.3
C330—N311—Zn41iv126.0 (8)C332—C331—H331118.3
C330—N311—Zn31iv108.9 (8)N306—Zn42—N307101.5 (4)
C330—N311—Zn51iv90.9 (13)N306—Zn42—I403112.2 (5)
C331—N311—Zn41iv114.5 (8)N306—Zn42—I404100.4 (5)
C331—N311—C330119.3 (8)N307—Zn42—I403110.1 (4)
C331—N311—Zn31iv131.8 (8)N307—Zn42—I404101.3 (5)
C331—N311—Zn51iv149.1 (14)I404—Zn42—I403127.9 (4)
C309—C314—C313118.1 (7)N311ii—Zn31—N301100.8 (5)
C309—C314—H314120.9N311ii—Zn31—I301117.2 (4)
C313—C314—H314120.9N311ii—Zn31—I30297.6 (4)
C320—N307—Zn32114.0 (6)N301—Zn31—I301113.4 (5)
C320—N307—C324117.5 (7)N301—Zn31—I302101.2 (4)
C320—N307—Zn42124.6 (6)I301—Zn31—I302123.0 (3)
C320—N307—Zn52127.1 (13)N305i—Zn33—N31297.3 (4)
C324—N307—Zn32127.5 (6)N305i—Zn33—I305106.5 (3)
C324—N307—Zn42117.9 (6)N305i—Zn33—I306108.4 (4)
C324—N307—Zn52112.7 (13)N312—Zn33—I305108.4 (3)
C334—C335—C327120.7 (6)N312—Zn33—I306102.5 (3)
C336—C335—C327120.6 (6)I306—Zn33—I305129.2 (3)
C336—C335—C334118.6 (7)N306—Zn52—N307103 (2)
N308—C325—C322116.5 (6)N306—Zn52—I503120.8 (19)
N309—C325—N308126.3 (6)N306—Zn52—I50483.7 (15)
N309—C325—C322117.0 (6)N307—Zn52—I503121.1 (18)
N302—C308—N304124.0 (8)N307—Zn52—I50482.7 (13)
N302—C308—C317118.0 (7)I504—Zn52—I503136 (2)
N304—C308—C317117.9 (9)N311ii—Zn51—I501125 (2)
C335—C334—H334120.6N311ii—Zn51—I50286.1 (15)
C333—C334—C335118.8 (6)N301—Zn51—N311ii94 (2)
C333—C334—H334120.6N301—Zn51—I501128 (2)
C321—C322—C325122.2 (6)N301—Zn51—I50298.2 (18)
C323—C322—C325120.5 (6)I501—Zn51—I502116 (2)
C323—C322—C321117.3 (6)N306—C315—C316126.4 (11)
N312—C333—C334123.6 (7)N306—C315—H315116.8
N312—C333—H333118.2C316—C315—H315116.8
C334—C333—H333118.2N305i—Zn53—N31299 (2)
N303—C306—C303115.7 (8)N305i—Zn53—C311i30.0 (9)
N302—C306—N303125.6 (9)N305i—Zn53—I505123 (2)
N302—C306—C303118.6 (7)N305i—Zn53—I50687.2 (18)
C329—C328—C326122.8 (7)N312—Zn53—C311i105 (2)
C332—C328—C326121.6 (7)N312—Zn53—I505114 (2)
C332—C328—C329115.5 (7)N312—Zn53—I50693.0 (19)
C305—N301—Zn41114.6 (10)C311i—Zn53—I50594.5 (17)
C305—N301—C301119.9 (11)I506—Zn53—I505133 (2)
C305—N301—Zn31128.0 (10)
Zn43iii—N305—C313—C314166.7 (6)C322—C321—C320—N3070.4 (18)
Zn43iii—N305—C311—C310163.8 (8)C322—C323—C324—N3077 (2)
Zn43—N312—C333—C334165.8 (8)C333—N312—C337—C3367.1 (18)
Zn43—N312—C337—C336164.8 (11)C306—N303—C307—N3042.7 (11)
Zn32—N306—C319—C318171.3 (7)C306—N303—C307—C309176.0 (6)
Zn32—N306—C315—C316172.3 (10)C306—N302—C308—N3040.9 (10)
Zn32—N307—C320—C321170.3 (9)C306—N302—C308—C317177.3 (6)
Zn32—N307—C324—C323172.2 (11)C306—C303—C304—C305178.8 (11)
Zn41iv—N311—C330—C329179.1 (11)C306—C303—C302—C301176.0 (11)
Zn41iv—N311—C331—C332179.6 (14)C328—C329—C330—N3112 (2)
Zn41—N301—C305—C304171.2 (11)C328—C332—C331—N3112 (3)
Zn41—N301—C301—C302167.9 (9)C311—N305—C313—C3143.3 (10)
N303—C306—C303—C304168.4 (9)C303—C304—C305—N3011 (2)
N303—C306—C303—C30214.0 (12)C303—C302—C301—N3014 (2)
N308—C327—C335—C3341.4 (13)C318—C317—C308—N302160.1 (7)
N308—C327—C335—C336178.4 (10)C318—C317—C308—N30423.3 (10)
N308—C325—C322—C321175.5 (9)C318—C317—C316—C3150.4 (15)
N308—C325—C322—C3231.7 (13)C321—C322—C323—C3244.9 (17)
N305—C313—C314—C3091.0 (10)C310—C309—C307—N3033.1 (10)
N305—C311—C310—C3094.8 (15)C310—C309—C307—N304178.1 (7)
N309—C326—C328—C3290.8 (15)C310—C309—C314—C3130.5 (10)
N309—C326—C328—C332179.7 (10)C319—N306—Zn52—N30794 (3)
N309—C325—C322—C3210.4 (13)C319—N306—Zn52—I503128 (2)
N309—C325—C322—C323177.5 (9)C319—N306—Zn52—I50413 (4)
N302—C306—C303—C30412.3 (13)C319—N306—C315—C3160 (2)
N302—C306—C303—C302165.3 (9)C323—C322—C321—C3201.7 (15)
N310—C326—C328—C329179.9 (10)C320—N307—C324—C3234 (2)
N310—C326—C328—C3320.6 (15)C304—C303—C302—C3011.8 (17)
N310—C327—C335—C334178.4 (8)C302—C303—C304—C3051.0 (17)
N310—C327—C335—C3361.3 (14)C329—C328—C332—C3311 (2)
C317—C318—C319—N3061.8 (14)C324—N307—C320—C3210.7 (19)
C317—C316—C315—N3060.5 (19)C330—N311—C331—C3324 (3)
C313—N305—C311—C3105.3 (13)C336—C335—C334—C3334.4 (15)
C313—N305—C311—Zn53iii171.1 (17)C337—N312—C333—C3345.5 (15)
C326—N309—C325—N3083.4 (12)C305—N301—C301—C3024.0 (19)
C326—N309—C325—C322178.8 (8)C316—C317—C308—N30222.7 (11)
C326—N310—C327—N3083.2 (13)C316—C317—C308—N304153.9 (8)
C326—N310—C327—C335176.5 (8)C316—C317—C318—C3191.4 (13)
C326—C328—C329—C330179.0 (11)C301—N301—C305—C3042 (2)
C326—C328—C332—C331178.9 (13)C332—C328—C329—C3300.6 (18)
C327—N308—C325—N3097.6 (12)C331—N311—C330—C3294 (2)
C327—N308—C325—C322177.0 (7)Zn42—N306—C319—C318178.9 (8)
C327—N310—C326—N3098.0 (13)Zn42—N306—C315—C316179.9 (11)
C327—N310—C326—C328172.9 (8)Zn42—N307—C320—C321178.3 (9)
C327—C335—C334—C333178.5 (8)Zn42—N307—C324—C323174.8 (12)
C327—C335—C336—C337179.8 (11)Zn31iv—N311—C330—C329178.6 (12)
C307—N303—C306—N3020.5 (10)Zn31iv—N311—C331—C332179.4 (12)
C307—N303—C306—C303179.7 (6)Zn31—N301—C305—C304176.1 (10)
C307—N304—C308—N3021.0 (10)Zn31—N301—C301—C302179.4 (10)
C307—N304—C308—C317175.5 (6)Zn33iii—N305—C313—C314167.8 (5)
C307—C309—C314—C313176.0 (6)Zn33iii—N305—C311—C310166.0 (8)
C307—C309—C310—C311177.7 (8)Zn33—N312—C333—C334170.8 (8)
C314—C309—C307—N303178.7 (6)Zn33—N312—C337—C336169.2 (11)
C314—C309—C307—N3042.4 (10)Zn52—N306—C319—C318172 (3)
C314—C309—C310—C3112.1 (12)Zn52—N306—C315—C316175.4 (19)
C335—C334—C333—N3120.2 (15)Zn52—N307—C320—C321159.0 (14)
C335—C336—C337—N3123 (2)Zn52—N307—C324—C323158.3 (16)
C325—N308—C327—N3103.9 (12)Zn51iv—N311—C330—C329177.2 (18)
C325—N308—C327—C335176.3 (7)Zn51iv—N311—C331—C332170 (3)
C325—N309—C326—N3104.9 (13)Zn51—N301—C305—C304153 (2)
C325—N309—C326—C328176.0 (8)Zn51—N301—C301—C302166.0 (18)
C325—C322—C321—C320178.9 (9)C315—N306—C319—C3180.9 (16)
C325—C322—C323—C324177.8 (11)C315—N306—Zn52—N30794.1 (14)
C308—N302—C306—N3031.2 (10)C315—N306—Zn52—I50344 (2)
C308—N302—C306—C303178.0 (6)C315—N306—Zn52—I504175.2 (12)
C308—N304—C307—N3033.0 (11)Zn53iii—N305—C313—C314163 (2)
C308—N304—C307—C309175.7 (6)Zn53iii—N305—C311—C310165.7 (17)
C308—C317—C318—C319178.6 (7)Zn53—N312—C333—C334169.3 (17)
C308—C317—C316—C315177.7 (9)Zn53—N312—C337—C336170.6 (18)
C334—C335—C336—C3372.7 (18)Zn53iii—C311—C310—C30959 (6)
Symmetry codes: (i) x+1/2, y+3/2, z+1/2; (ii) x1/2, y1/2, z; (iii) x1/2, y+3/2, z1/2; (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
C36H24I6N12Zn3F(000) = 5856
Mr = 1582.18Dx = 1.362 Mg m3
Monoclinic, C2/cCu Kα radiation, λ = 1.54184 Å
a = 34.4940 (13) ÅCell parameters from 11766 reflections
b = 15.0307 (3) Åθ = 3.4–64.9°
c = 30.3347 (13) ŵ = 20.13 mm1
β = 101.054 (4)°T = 100 K
V = 15435.8 (10) Å3Block, colourless
Z = 80.12 × 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 HF8636 reflections with I > 2σ(I)
Arc)Sec VHF Varimax focusing mirrors monochromatorRint = 0.050
Detector resolution: 10 pixels mm-1θmax = 68.3°, θmin = 2.6°
profile data from ω–scansh = 4041
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 = 1617
Tmin = 0.183, Tmax = 0.439l = 3536
69226 measured reflections
Refinement top
Refinement on F2Primary atom site location: dual
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.084H-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 reflectionsΔρmax = 1.03 e Å3
617 parametersΔρmin = 0.67 e Å3
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
xyzUiso*/UeqOcc. (<1)
I3060.97664 (9)0.3511 (2)0.86572 (6)0.0921 (8)0.4964
I3050.8796 (2)0.2691 (3)0.9388 (2)0.219 (3)0.4964
I4030.6105 (3)0.2577 (4)0.5944 (5)0.242 (4)0.41 (2)
I4040.6499 (3)0.4100 (10)0.4794 (3)0.179 (3)0.41 (2)
I4010.26932 (11)0.73404 (18)0.70817 (12)0.1222 (9)0.438 (3)
Zn330.9197 (2)0.3821 (5)0.9059 (3)0.164 (4)0.4964
I4020.37548 (10)0.65759 (15)0.80636 (8)0.1159 (9)0.438 (3)
Zn420.62812 (16)0.4026 (5)0.5544 (3)0.126 (3)0.41 (2)
Zn410.33059 (18)0.6391 (4)0.73054 (18)0.0957 (15)0.438 (3)
N3020.4625 (3)0.6443 (5)0.5846 (3)0.093 (2)
N3080.7803 (2)0.5532 (4)0.7254 (3)0.101 (3)
N3100.8188 (2)0.6808 (4)0.7488 (3)0.097 (3)
N3050.4369 (3)1.0207 (6)0.4517 (3)0.100 (3)
N3030.4280 (3)0.7770 (5)0.5604 (3)0.091 (2)
N3040.4809 (2)0.7285 (5)0.5255 (3)0.092 (2)
N3060.5813 (3)0.4890 (6)0.5494 (5)0.121 (4)
N3120.8808 (2)0.4508 (5)0.8588 (3)0.095 (2)
N3090.7663 (3)0.6889 (5)0.6867 (3)0.103 (3)
C3080.4845 (3)0.6607 (6)0.5536 (4)0.091 (3)
C3090.4492 (3)0.8712 (6)0.5048 (4)0.090 (3)
C3160.5166 (3)0.5990 (6)0.5518 (4)0.088 (3)
C3130.4732 (3)0.8895 (6)0.4754 (4)0.083 (3)
H3130.4941740.8501470.4727470.100*
N3110.8130 (4)1.0037 (6)0.7215 (5)0.131 (4)
C3260.8102 (3)0.5938 (6)0.7530 (4)0.095 (3)
C3210.7309 (3)0.5588 (6)0.6588 (4)0.099 (3)
N3070.6709 (3)0.4699 (5)0.6007 (4)0.128 (4)
C3070.4525 (3)0.7881 (6)0.5321 (4)0.088 (3)
C3060.4345 (3)0.7040 (6)0.5861 (4)0.098 (3)
C3120.4671 (3)0.9653 (8)0.4493 (4)0.097 (3)
H3120.4844580.9785520.4293530.116*
C3320.8497 (4)0.4127 (6)0.8313 (4)0.109 (4)
H3320.8433530.3532420.8377450.131*
C3030.4087 (4)0.6904 (7)0.6182 (4)0.099 (3)
C3240.7598 (3)0.6026 (7)0.6922 (4)0.105 (4)
C3270.8008 (3)0.8220 (6)0.7168 (4)0.105 (4)
C3200.7071 (4)0.6016 (7)0.6238 (4)0.122 (5)
H3200.7105210.6634130.6192630.146*
N3010.3553 (6)0.6580 (7)0.6761 (6)0.165 (6)
C3330.8274 (3)0.4518 (6)0.7960 (4)0.114 (4)
H3330.8075870.4198860.7761200.137*
C3340.8345 (3)0.5437 (6)0.7894 (3)0.092 (3)
C3180.5664 (3)0.5346 (8)0.5150 (5)0.108 (3)
H3180.5766960.5290070.4882880.129*
C3170.5349 (3)0.5930 (7)0.5161 (5)0.112 (4)
H3170.5259750.6299030.4907230.135*
C3250.7961 (3)0.7249 (6)0.7167 (4)0.102 (3)
C3190.6781 (4)0.5548 (7)0.5949 (5)0.122 (5)
H3190.6628890.5851930.5700510.146*
C3100.4176 (4)0.9235 (9)0.5071 (4)0.119 (4)
H3100.3986490.9063520.5244350.143*
C3040.4181 (5)0.6234 (13)0.6518 (7)0.169 (7)
H3040.4411220.5873380.6551240.202*
C3110.4137 (5)1.0085 (9)0.4816 (6)0.133 (5)
H3110.3952701.0526290.4864070.160*
C3220.7224 (4)0.4675 (7)0.6636 (5)0.131 (5)
H3220.7378130.4337740.6871450.157*
C3050.3892 (6)0.6158 (12)0.6801 (7)0.157 (7)
H3050.3953360.5754820.7045580.188*
C3360.8855 (4)0.5360 (7)0.8541 (5)0.136 (6)
H3360.9049920.5661880.8752270.164*
C3280.7768 (5)0.8791 (7)0.6884 (6)0.157 (7)
H3280.7547180.8570630.6676610.189*
C3230.6922 (4)0.4274 (8)0.6344 (5)0.142 (6)
H3230.6864730.3665970.6389270.171*
C3290.7855 (6)0.9718 (9)0.6905 (6)0.160 (7)
H3290.7709791.0107320.6687920.192*
C3310.8320 (5)0.8617 (8)0.7465 (5)0.138 (5)
H3310.8509490.8257920.7653580.166*
C3350.8634 (4)0.5841 (8)0.8193 (5)0.145 (6)
H3350.8683720.6458130.8164240.174*
C3300.8353 (6)0.9524 (8)0.7483 (7)0.159 (6)
H3300.8551930.9780850.7707220.191*
C3150.5343 (5)0.5485 (12)0.5894 (6)0.161 (7)
H3150.5250530.5538180.6168240.193*
C3010.3502 (7)0.7199 (11)0.6448 (6)0.154 (6)
H3010.3291350.7606940.6445760.184*
C3020.3721 (5)0.7301 (10)0.6135 (7)0.144 (5)
H3020.3624930.7651240.5876290.173*
I3010.24971 (13)0.7173 (2)0.6795 (2)0.218 (3)0.539 (3)
Zn310.3142 (2)0.6444 (3)0.7135 (3)0.178 (3)0.539 (3)
I3020.3511 (2)0.6855 (3)0.7915 (2)0.260 (3)0.539 (3)
I4060.9789 (2)0.3499 (5)0.8705 (3)0.246 (4)0.3987
Zn430.92017 (17)0.3763 (6)0.9061 (2)0.0640 (14)0.3987
I4050.88627 (9)0.2608 (2)0.94313 (14)0.0811 (10)0.3987
I5010.2368 (8)0.690 (2)0.6415 (9)0.080*0.0229 (14)
I5020.3198 (9)0.705 (2)0.7796 (8)0.080*0.0229 (14)
Zn510.2898 (15)0.636 (3)0.7046 (12)0.080*0.0229 (14)
I5050.8772 (6)0.2684 (14)0.9469 (6)0.080*0.1048
I5060.9742 (4)0.3487 (11)0.8555 (5)0.080*0.1048
Zn530.9218 (10)0.374 (3)0.9027 (13)0.080*0.1048
I3030.61627 (18)0.2618 (2)0.5812 (3)0.219 (3)0.59 (2)
Zn320.6319 (2)0.4097 (4)0.5485 (3)0.205 (5)0.59 (2)
I3040.6557 (3)0.4405 (9)0.4772 (3)0.243 (4)0.59 (2)
C3140.5648 (6)0.4916 (12)0.5865 (8)0.175 (8)
H3140.5746060.4533150.6110080.210*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
I3060.0943 (11)0.0933 (17)0.0751 (14)0.0313 (11)0.0178 (10)0.0032 (12)
I3050.266 (5)0.0619 (17)0.263 (5)0.052 (2)0.117 (3)0.0235 (19)
I4030.207 (5)0.049 (2)0.422 (11)0.018 (2)0.057 (8)0.005 (3)
I4040.098 (3)0.225 (7)0.197 (4)0.017 (3)0.017 (3)0.129 (4)
I4010.137 (2)0.0475 (10)0.183 (2)0.0209 (12)0.0349 (16)0.0246 (11)
Zn330.182 (7)0.048 (3)0.215 (7)0.014 (3)0.079 (5)0.008 (3)
I4020.178 (2)0.0531 (10)0.1102 (13)0.0169 (11)0.0106 (13)0.0083 (8)
Zn420.060 (3)0.066 (4)0.236 (8)0.020 (2)0.015 (5)0.042 (4)
Zn410.124 (4)0.0401 (19)0.118 (3)0.009 (2)0.012 (2)0.0051 (16)
N3020.087 (5)0.062 (5)0.115 (6)0.006 (4)0.024 (5)0.001 (4)
N3080.098 (5)0.030 (3)0.151 (7)0.010 (3)0.039 (5)0.009 (4)
N3100.084 (5)0.036 (3)0.152 (7)0.015 (3)0.025 (5)0.018 (4)
N3050.096 (6)0.087 (6)0.104 (6)0.006 (5)0.013 (5)0.021 (5)
N3030.081 (5)0.070 (5)0.109 (6)0.007 (4)0.015 (4)0.013 (4)
N3040.089 (5)0.061 (4)0.108 (6)0.014 (4)0.029 (4)0.008 (4)
N3060.098 (7)0.077 (6)0.162 (10)0.009 (5)0.036 (7)0.005 (7)
N3120.097 (5)0.054 (4)0.114 (6)0.010 (4)0.029 (4)0.012 (4)
N3090.101 (6)0.058 (5)0.132 (7)0.023 (4)0.020 (5)0.000 (5)
C3080.096 (7)0.051 (5)0.110 (7)0.007 (5)0.025 (6)0.003 (5)
C3090.108 (7)0.041 (4)0.104 (7)0.010 (4)0.023 (6)0.011 (4)
C3160.087 (6)0.046 (4)0.118 (8)0.003 (4)0.016 (6)0.006 (5)
C3130.080 (5)0.053 (5)0.102 (6)0.004 (4)0.018 (5)0.008 (5)
N3110.155 (10)0.043 (5)0.200 (12)0.016 (6)0.048 (9)0.006 (6)
C3260.082 (6)0.043 (4)0.146 (9)0.002 (4)0.013 (6)0.003 (5)
C3210.079 (6)0.050 (5)0.148 (9)0.012 (4)0.029 (6)0.001 (5)
N3070.100 (6)0.053 (4)0.192 (9)0.022 (4)0.075 (6)0.030 (5)
C3070.083 (6)0.061 (5)0.105 (7)0.005 (5)0.017 (5)0.007 (5)
C3060.107 (7)0.051 (5)0.116 (8)0.009 (5)0.028 (6)0.003 (5)
C3120.078 (6)0.090 (7)0.109 (7)0.016 (5)0.016 (5)0.009 (6)
C3320.125 (8)0.039 (4)0.139 (9)0.012 (5)0.035 (7)0.006 (5)
C3030.105 (8)0.056 (5)0.125 (8)0.007 (5)0.004 (6)0.012 (5)
C3240.105 (7)0.057 (5)0.129 (8)0.026 (5)0.039 (6)0.015 (5)
C3270.110 (8)0.036 (4)0.156 (10)0.001 (4)0.008 (7)0.001 (5)
C3200.130 (9)0.048 (5)0.151 (10)0.002 (5)0.066 (8)0.001 (6)
N3010.256 (19)0.045 (5)0.217 (14)0.007 (8)0.101 (14)0.014 (7)
C3330.114 (8)0.040 (4)0.157 (9)0.008 (5)0.056 (7)0.002 (5)
C3340.097 (6)0.045 (4)0.111 (7)0.014 (4)0.038 (5)0.014 (4)
C3180.093 (7)0.080 (7)0.140 (9)0.008 (6)0.004 (6)0.002 (7)
C3170.092 (7)0.072 (7)0.150 (11)0.024 (6)0.032 (7)0.020 (7)
C3250.101 (7)0.040 (4)0.149 (9)0.006 (4)0.020 (6)0.002 (5)
C3190.121 (9)0.063 (6)0.152 (10)0.015 (6)0.049 (7)0.000 (6)
C3100.119 (9)0.108 (9)0.131 (9)0.039 (8)0.029 (7)0.034 (8)
C3040.101 (10)0.146 (14)0.240 (19)0.029 (9)0.014 (11)0.060 (14)
C3110.121 (10)0.096 (9)0.178 (13)0.034 (8)0.017 (10)0.035 (9)
C3220.124 (9)0.056 (5)0.174 (11)0.013 (6)0.071 (8)0.019 (6)
C3050.145 (13)0.095 (10)0.237 (19)0.005 (10)0.053 (13)0.054 (12)
C3360.136 (10)0.062 (6)0.167 (11)0.003 (6)0.081 (9)0.005 (7)
C3280.162 (12)0.040 (5)0.236 (17)0.021 (6)0.048 (12)0.003 (7)
C3230.113 (9)0.066 (6)0.206 (14)0.004 (6)0.073 (9)0.003 (8)
C3290.216 (19)0.051 (7)0.198 (16)0.054 (9)0.006 (14)0.016 (8)
C3310.148 (11)0.059 (6)0.181 (13)0.008 (7)0.038 (10)0.010 (7)
C3350.150 (11)0.058 (6)0.179 (12)0.018 (6)0.088 (9)0.002 (7)
C3300.197 (16)0.045 (6)0.221 (17)0.015 (8)0.007 (13)0.015 (9)
C3150.139 (12)0.140 (13)0.199 (15)0.062 (10)0.020 (10)0.087 (12)
C3010.216 (19)0.095 (10)0.166 (14)0.012 (11)0.076 (14)0.034 (10)
C3020.139 (12)0.087 (9)0.210 (17)0.017 (8)0.040 (12)0.014 (10)
I3010.184 (3)0.0675 (16)0.435 (9)0.0508 (19)0.139 (4)0.079 (3)
Zn310.180 (6)0.0308 (16)0.344 (10)0.005 (3)0.103 (6)0.003 (4)
I3020.319 (7)0.126 (3)0.377 (7)0.103 (4)0.172 (6)0.114 (4)
I4060.249 (7)0.120 (4)0.316 (8)0.099 (4)0.072 (5)0.020 (4)
Zn430.068 (3)0.046 (3)0.064 (2)0.002 (2)0.024 (2)0.013 (2)
I4050.081 (2)0.0472 (12)0.1092 (18)0.0000 (12)0.0029 (15)0.0018 (11)
I3030.175 (3)0.0570 (15)0.336 (5)0.0081 (14)0.173 (3)0.0256 (18)
Zn320.185 (7)0.086 (4)0.262 (7)0.046 (3)0.167 (6)0.074 (4)
I3040.138 (4)0.270 (8)0.276 (6)0.048 (4)0.073 (3)0.174 (5)
C3140.189 (17)0.123 (13)0.206 (17)0.103 (13)0.025 (14)0.042 (12)
Geometric parameters (Å, º) top
I306—Zn332.546 (9)C332—H3320.9500
I305—Zn332.515 (9)C332—C3331.331 (14)
I403—Zn422.621 (10)C303—C3041.42 (2)
I404—Zn422.531 (9)C303—C3021.377 (19)
I401—Zn412.533 (6)C327—C3251.468 (12)
Zn33—N305i2.025 (12)C327—C3281.375 (16)
Zn33—N3122.042 (10)C327—C3311.399 (17)
I402—Zn412.530 (5)C320—H3200.9500
Zn42—N3062.054 (10)C320—C3191.387 (14)
Zn42—N3072.093 (9)N301—C3051.31 (2)
Zn41—N311ii2.127 (11)N301—C3011.316 (19)
Zn41—N3012.020 (16)N301—Zn311.990 (16)
N302—C3081.338 (14)N301—Zn512.59 (6)
N302—C3061.327 (14)C333—H3330.9500
N308—C3261.344 (12)C333—C3341.423 (13)
N308—C3241.339 (12)C334—C3351.357 (13)
N310—C3261.353 (11)C318—H3180.9500
N310—C3251.308 (13)C318—C3171.401 (16)
N305—C3121.348 (14)C317—H3170.9500
N305—C3111.330 (17)C319—H3190.9500
N305—Zn53iii2.17 (4)C310—H3100.9500
N303—C3071.323 (14)C310—C3111.487 (18)
N303—C3061.340 (13)C304—H3040.9500
N304—C3081.319 (13)C304—C3051.44 (3)
N304—C3071.371 (14)C311—H3110.9500
N306—C3181.273 (16)C322—H3220.9500
N306—Zn322.117 (11)C322—C3231.372 (14)
N306—C3141.35 (2)C305—H3050.9500
N312—C3321.351 (12)C336—H3360.9500
N312—C3361.304 (14)C336—C3351.381 (15)
N312—Zn432.101 (11)C328—H3280.9500
N312—Zn532.10 (5)C328—C3291.42 (2)
N309—C3241.333 (14)C323—H3230.9500
N309—C3251.348 (13)C329—H3290.9500
C308—C3161.455 (15)C329—Zn51iv2.50 (5)
C309—C3131.355 (15)C331—H3310.9500
C309—C3071.492 (13)C331—C3301.367 (16)
C309—C3101.356 (16)C335—H3350.9500
C316—C3171.357 (17)C330—H3300.9500
C316—C3151.407 (17)C315—H3150.9500
C313—H3130.9500C315—C3141.37 (2)
C313—C3121.380 (14)C301—H3010.9500
N311—C3291.29 (2)C301—C3021.33 (2)
N311—C3301.27 (2)C302—H3020.9500
N311—Zn31iv2.131 (11)I301—Zn312.515 (8)
N311—Zn51iv2.17 (5)Zn31—I3022.540 (10)
C326—C3341.461 (13)I406—Zn432.502 (8)
C321—C3241.437 (13)Zn43—I4052.478 (9)
C321—C3201.372 (13)I501—Zn512.517 (18)
C321—C3221.416 (15)I502—Zn512.535 (18)
N307—C3191.319 (15)I505—Zn532.73 (4)
N307—C3231.306 (15)I506—Zn532.539 (16)
N307—Zn322.078 (8)I303—Zn322.533 (8)
C306—C3031.455 (17)Zn32—I3042.499 (10)
C312—H3120.9500C314—H3140.9500
I305—Zn33—I306126.9 (4)C301—N301—Zn51109.0 (17)
N305i—Zn33—I306108.0 (5)C332—C333—H333121.5
N305i—Zn33—I305109.0 (5)C332—C333—C334116.9 (8)
N305i—Zn33—N312100.5 (5)C334—C333—H333121.5
N312—Zn33—I306102.8 (5)C333—C334—C326121.2 (8)
N312—Zn33—I305106.3 (5)C335—C334—C326121.0 (9)
I404—Zn42—I403126.1 (5)C335—C334—C333117.7 (9)
N306—Zn42—I403108.1 (5)N306—C318—H318119.6
N306—Zn42—I404105.7 (6)N306—C318—C317120.9 (14)
N306—Zn42—N307100.8 (5)C317—C318—H318119.6
N307—Zn42—I403106.7 (5)C316—C317—C318122.7 (11)
N307—Zn42—I404106.8 (5)C316—C317—H317118.7
I402—Zn41—I401121.0 (3)C318—C317—H317118.7
N311ii—Zn41—I401107.6 (5)N310—C325—N309124.7 (8)
N311ii—Zn41—I402109.4 (5)N310—C325—C327116.8 (9)
N301—Zn41—I40199.4 (5)N309—C325—C327118.1 (9)
N301—Zn41—I402116.6 (7)N307—C319—C320122.6 (10)
N301—Zn41—N311ii100.7 (5)N307—C319—H319118.7
C306—N302—C308114.4 (10)C320—C319—H319118.7
C324—N308—C326116.7 (8)C309—C310—H310121.2
C325—N310—C326116.7 (8)C309—C310—C311117.6 (12)
Zn33iii—N305—Zn53iii3.1 (9)C311—C310—H310121.2
C312—N305—Zn33iii122.4 (9)C303—C304—H304123.4
C312—N305—Zn53iii120.0 (11)C303—C304—C305113.1 (16)
C311—N305—Zn33iii115.6 (8)C305—C304—H304123.4
C311—N305—C312121.6 (10)N305—C311—C310117.9 (12)
C311—N305—Zn53iii118.2 (10)N305—C311—H311121.1
C307—N303—C306115.1 (10)C310—C311—H311121.1
C308—N304—C307113.0 (10)C321—C322—H322119.8
C318—N306—Zn42126.2 (12)C323—C322—C321120.4 (10)
C318—N306—Zn32119.9 (11)C323—C322—H322119.8
C318—N306—C314119.7 (12)N301—C305—C304127.7 (16)
C314—N306—Zn42114.0 (9)N301—C305—H305116.2
C314—N306—Zn32120.4 (9)C304—C305—H305116.2
C332—N312—Zn33123.7 (7)N312—C336—H336118.8
C332—N312—Zn43121.9 (7)N312—C336—C335122.4 (9)
C332—N312—Zn53121.2 (14)C335—C336—H336118.8
C336—N312—Zn33119.6 (7)C327—C328—H328120.5
C336—N312—C332116.7 (8)C327—C328—C329119.1 (14)
C336—N312—Zn43121.4 (7)C329—C328—H328120.5
C336—N312—Zn53121.9 (14)N307—C323—C322122.3 (11)
C324—N309—C325115.6 (8)N307—C323—H323118.8
N302—C308—C316116.5 (9)C322—C323—H323118.8
N304—C308—N302126.9 (10)N311—C329—C328121.0 (13)
N304—C308—C316116.5 (12)N311—C329—H329119.5
C313—C309—C307123.0 (10)N311—C329—Zn51iv59.9 (11)
C313—C309—C310121.0 (9)C328—C329—H329119.5
C310—C309—C307115.6 (12)C328—C329—Zn51iv168 (2)
C317—C316—C308123.1 (10)Zn51iv—C329—H32961.1
C317—C316—C315114.6 (11)C327—C331—H331120.0
C315—C316—C308121.9 (13)C330—C331—C327120.0 (14)
C309—C313—H313120.0C330—C331—H331120.0
C309—C313—C312120.0 (10)C334—C335—C336120.3 (10)
C312—C313—H313120.0C334—C335—H335119.9
Zn41iv—N311—Zn31iv18.8 (3)C336—C335—H335119.9
Zn41iv—N311—Zn51iv40.2 (12)N311—C330—C331123.0 (16)
C329—N311—Zn41iv126.9 (11)N311—C330—H330118.5
C329—N311—Zn31iv108.2 (11)C331—C330—H330118.5
C329—N311—Zn51iv89.0 (13)C316—C315—H315119.9
C330—N311—Zn41iv112.1 (11)C314—C315—C316120.2 (17)
C330—N311—C329120.8 (12)C314—C315—H315119.9
C330—N311—Zn31iv130.9 (12)N301—C301—H301117.3
C330—N311—Zn51iv149.4 (14)N301—C301—C302125.4 (19)
N308—C326—N310122.4 (9)C302—C301—H301117.3
N308—C326—C334119.8 (8)C303—C302—H302119.7
N310—C326—C334117.8 (8)C301—C302—C303120.6 (18)
C320—C321—C324124.2 (9)C301—C302—H302119.7
C320—C321—C322115.5 (9)N311ii—Zn31—I301116.4 (5)
C322—C321—C324120.0 (9)N311ii—Zn31—I30298.7 (6)
C319—N307—Zn42120.4 (8)N301—Zn31—N311ii101.5 (5)
C319—N307—Zn32115.6 (8)N301—Zn31—I301113.2 (7)
C323—N307—Zn42120.5 (8)N301—Zn31—I302102.7 (6)
C323—N307—C319119.0 (9)I301—Zn31—I302121.4 (3)
C323—N307—Zn32124.6 (7)N305i—Zn43—N31296.7 (5)
N303—C307—N304125.1 (9)N305i—Zn43—I406105.1 (5)
N303—C307—C309118.4 (10)N305i—Zn43—I405108.3 (4)
N304—C307—C309116.4 (11)N312—Zn43—I406105.1 (4)
N302—C306—N303125.1 (13)N312—Zn43—I405112.5 (4)
N302—C306—C303118.1 (10)I405—Zn43—I406125.2 (4)
N303—C306—C303116.8 (11)N311ii—Zn51—N30183.7 (17)
N305—C312—C313120.9 (11)N311ii—Zn51—C329ii31.1 (8)
N305—C312—H312119.6N311ii—Zn51—I501131 (2)
C313—C312—H312119.6N311ii—Zn51—I50295.5 (13)
N312—C332—H332117.3C329ii—Zn51—N30195.5 (17)
C333—C332—N312125.3 (9)C329ii—Zn51—I501100.4 (15)
C333—C332—H332117.3C329ii—Zn51—I502124.0 (18)
C304—C303—C306119.5 (13)I501—Zn51—N301105 (2)
C302—C303—C306122.2 (12)I501—Zn51—I502131 (2)
C302—C303—C304117.4 (15)I502—Zn51—N30190.8 (17)
N308—C324—C321118.1 (9)N305i—Zn53—I50599.8 (11)
N309—C324—N308123.8 (9)N305i—Zn53—I506113.1 (15)
N309—C324—C321118.0 (9)N312—Zn53—N305i94.3 (18)
C328—C327—C325124.5 (11)N312—Zn53—I505104.8 (13)
C328—C327—C331115.7 (10)N312—Zn53—I506101.0 (15)
C331—C327—C325119.8 (10)I506—Zn53—I505136.0 (19)
C321—C320—H320119.9N306—Zn32—I303104.6 (5)
C321—C320—C319120.2 (10)N306—Zn32—I304108.3 (5)
C319—C320—H320119.9N307—Zn32—N30699.2 (4)
C305—N301—Zn41111.3 (14)N307—Zn32—I303103.9 (4)
C305—N301—C301113.7 (16)N307—Zn32—I304107.8 (5)
C305—N301—Zn31128.0 (13)I304—Zn32—I303129.1 (4)
C305—N301—Zn51136.3 (15)N306—C314—C315121.4 (15)
C301—N301—Zn41132.0 (14)N306—C314—H314119.3
C301—N301—Zn31118.1 (15)C315—C314—H314119.3
Zn33iii—N305—C312—C313167.1 (8)C324—N308—C326—C334178.7 (11)
Zn33iii—N305—C311—C310162.6 (11)C324—N309—C325—N3102 (2)
Zn33—N312—C332—C333169.3 (12)C324—N309—C325—C327170.7 (12)
Zn33—N312—C336—C335171.7 (14)C324—C321—C320—C319175.5 (14)
Zn42—N306—C318—C317178.6 (9)C324—C321—C322—C323173.4 (15)
Zn42—N306—C314—C315177.4 (17)C327—C328—C329—N3117 (3)
Zn42—N307—C319—C320177.8 (12)C327—C328—C329—Zn51iv98 (7)
Zn42—N307—C323—C322175.2 (13)C327—C331—C330—N3116 (3)
Zn41iv—N311—C329—C328179.9 (13)C320—C321—C324—N308178.3 (13)
Zn41iv—N311—C330—C331174.3 (16)C320—C321—C324—N3096 (2)
Zn41—N301—C305—C304170.1 (17)C320—C321—C322—C3230 (2)
Zn41—N301—C301—C302171.4 (16)N301—C301—C302—C30317 (3)
N302—C308—C316—C317163.1 (10)C333—C334—C335—C3362 (2)
N302—C308—C316—C31524.8 (16)C318—N306—C314—C3156 (3)
N302—C306—C303—C30410.5 (16)C317—C316—C315—C3147 (2)
N302—C306—C303—C302159.1 (12)C325—N310—C326—N3080.9 (18)
N308—C326—C334—C3330.6 (18)C325—N310—C326—C334178.5 (11)
N308—C326—C334—C335176.2 (14)C325—N309—C324—N3081.5 (19)
N310—C326—C334—C333179.9 (12)C325—N309—C324—C321174.1 (12)
N310—C326—C334—C3353.2 (19)C325—C327—C328—C329177.2 (16)
N303—C306—C303—C304169.1 (12)C325—C327—C331—C330176.6 (16)
N303—C306—C303—C30221.3 (16)C319—N307—C323—C3222 (3)
N304—C308—C316—C31719.2 (14)C310—C309—C313—C3124.1 (16)
N304—C308—C316—C315152.9 (13)C310—C309—C307—N3038.3 (14)
N306—C318—C317—C3165.5 (18)C310—C309—C307—N304171.2 (10)
N312—C332—C333—C3346 (2)C304—C303—C302—C30114 (2)
N312—C336—C335—C3342 (3)C311—N305—C312—C3135.3 (17)
C308—N302—C306—N3031.7 (14)C322—C321—C324—N3085.3 (19)
C308—N302—C306—C303178.7 (9)C322—C321—C324—N309178.8 (13)
C308—N304—C307—N3036.3 (13)C322—C321—C320—C3192 (2)
C308—N304—C307—C309174.3 (8)C305—N301—C301—C30213 (3)
C308—C316—C317—C318178.7 (10)C336—N312—C332—C33310 (2)
C308—C316—C315—C314179.4 (16)C328—C327—C325—N310173.1 (16)
C309—C313—C312—N3051.7 (15)C328—C327—C325—N3090 (2)
C309—C310—C311—N30512 (2)C328—C327—C331—C3305 (3)
C316—C315—C314—N3067 (3)C323—N307—C319—C3201 (2)
C313—C309—C307—N303179.1 (9)C329—N311—C330—C3310 (3)
C313—C309—C307—N3041.4 (13)C331—C327—C325—N3109 (2)
C313—C309—C310—C3119.1 (19)C331—C327—C325—N309178.3 (14)
C326—N308—C324—N3093.1 (19)C331—C327—C328—C3291 (3)
C326—N308—C324—C321172.5 (12)C330—N311—C329—C3287 (3)
C326—N310—C325—N3092.8 (19)C330—N311—C329—Zn51iv172 (2)
C326—N310—C325—C327169.7 (11)C315—C316—C317—C3186.0 (18)
C326—C334—C335—C336178.8 (15)C301—N301—C305—C3047 (3)
C321—C320—C319—N3073 (2)C302—C303—C304—C3058 (2)
C321—C322—C323—N3072 (3)Zn31iv—N311—C329—C328177.7 (15)
C307—N303—C306—N3020.8 (14)Zn31iv—N311—C330—C331174.6 (14)
C307—N303—C306—C303178.8 (8)Zn31—N301—C305—C304177.2 (15)
C307—N304—C308—N3023.4 (14)Zn31—N301—C301—C302171.0 (16)
C307—N304—C308—C316174.0 (8)Zn43—N312—C332—C333168.6 (11)
C307—C309—C313—C312176.4 (9)Zn43—N312—C336—C335171.0 (14)
C307—C309—C310—C311178.1 (11)Zn51iv—N311—C329—C328166 (2)
C306—N302—C308—N3040.2 (14)Zn51iv—N311—C330—C331165 (4)
C306—N302—C308—C316177.7 (8)Zn51—N301—C305—C304160.5 (18)
C306—N303—C307—N3045.1 (14)Zn51—N301—C301—C302158 (2)
C306—N303—C307—C309175.4 (8)Zn53iii—N305—C312—C313169.5 (16)
C306—C303—C304—C305178.0 (13)Zn53iii—N305—C311—C310164.6 (17)
C306—C303—C302—C301176.4 (14)Zn53—N312—C332—C333164.4 (13)
C312—N305—C311—C31010 (2)Zn53—N312—C336—C335166.8 (15)
C332—N312—C336—C3358 (2)Zn32—N306—C318—C317174.9 (9)
C332—C333—C334—C326176.8 (13)Zn32—N306—C314—C315174.1 (16)
C332—C333—C334—C3350 (2)Zn32—N307—C319—C320171.7 (13)
C303—C304—C305—N3015 (3)Zn32—N307—C323—C322168.2 (13)
C324—N308—C326—N3101.9 (18)C314—N306—C318—C3175 (2)
Symmetry codes: (i) x+1/2, y+3/2, z+1/2; (ii) x1/2, y1/2, z; (iii) x1/2, y+3/2, z1/2; (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
C38.783H26.968I6N12O0.557Zn3F(000) = 6049
Mr = 1627.49Dx = 1.369 Mg m3
Monoclinic, C2/cCu Kα radiation, λ = 1.54184 Å
a = 34.7075 (8) ÅCell parameters from 9887 reflections
b = 14.9722 (3) Åθ = 2.9–73.4°
c = 31.1023 (9) ŵ = 19.69 mm1
β = 102.185 (2)°T = 100 K
V = 15798.1 (7) Å3Block, light yellow
Z = 80.16 × 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 HF10040 reflections with I > 2σ(I)
Varimax focusing mirrors monochromatorRint = 0.042
Detector resolution: 10 pixels mm-1θmax = 68.3°, θmin = 2.6°
profile data from ω–scansh = 4041
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 = 1817
Tmin = 0.130, Tmax = 0.364l = 3637
53948 measured reflections
Refinement top
Refinement on F2Primary atom site location: dual
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.094H-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 reflectionsΔρmax = 1.22 e Å3
753 parametersΔρmin = 1.13 e Å3
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
xyzUiso*/UeqOcc. (<1)
I4020.02248 (15)0.3559 (3)0.13485 (18)0.0930 (10)0.3864
I4010.11317 (14)0.2605 (4)0.0624 (3)0.0935 (10)0.3864
I4050.3927 (2)0.2582 (4)0.4012 (3)0.1331 (18)0.48 (2)
I4060.35054 (18)0.4115 (6)0.5079 (3)0.143 (2)0.48 (2)
I3030.12802 (9)1.16288 (13)0.19535 (7)0.1055 (7)0.52
I3040.23371 (8)1.23369 (14)0.29450 (8)0.0991 (6)0.52
Zn430.3754 (2)0.3996 (6)0.4367 (3)0.096 (3)0.48 (2)
Zn410.0781 (3)0.3826 (7)0.0961 (4)0.092 (3)0.3864
Zn320.17212 (18)1.1410 (3)0.27034 (18)0.0809 (11)0.52
N3020.2211 (2)0.5535 (5)0.2716 (3)0.079 (2)
N3080.5235 (2)0.7286 (6)0.4721 (3)0.080 (2)
N3100.5756 (3)0.7778 (6)0.4381 (3)0.082 (2)
N3040.2357 (3)0.6901 (5)0.3103 (3)0.083 (2)
N3030.1822 (2)0.6822 (4)0.2495 (3)0.080 (2)
N3120.5660 (4)1.0168 (7)0.5481 (4)0.104 (3)
N3090.5402 (3)0.6444 (6)0.4140 (4)0.087 (3)
N3070.4223 (3)0.4867 (7)0.4453 (3)0.091 (3)
N3060.3324 (3)0.4707 (5)0.3939 (3)0.090 (3)
N3010.1217 (3)0.4506 (6)0.1400 (4)0.109 (4)
C3250.5522 (3)0.7861 (6)0.4660 (4)0.078 (3)
C3240.5184 (3)0.6612 (6)0.4435 (4)0.073 (2)
N3050.1872 (4)1.0063 (6)0.2793 (5)0.111 (4)
C3060.1906 (3)0.5951 (5)0.2461 (4)0.077 (3)
C3080.2416 (3)0.6049 (6)0.3047 (4)0.076 (3)
C3270.5560 (3)0.8686 (7)0.4942 (4)0.081 (3)
C3280.5305 (3)0.8879 (7)0.5206 (4)0.081 (3)
H3280.5089080.8494040.5214500.097*
N3110.6434 (4)0.6590 (7)0.3224 (5)0.116 (4)
C3160.2736 (3)0.5588 (6)0.3361 (4)0.078 (3)
C3210.4858 (3)0.6004 (6)0.4452 (4)0.079 (3)
C3030.1669 (3)0.5443 (6)0.2091 (4)0.084 (3)
C3070.2063 (3)0.7263 (6)0.2806 (4)0.077 (3)
C3090.1994 (3)0.8254 (6)0.2826 (4)0.083 (3)
C3040.1745 (3)0.4558 (7)0.2009 (4)0.082 (3)
H3040.1960320.4255280.2189530.099*
C3050.1512 (4)0.4128 (7)0.1670 (4)0.093 (4)
H3050.1564390.3515930.1624760.112*
C3290.5363 (4)0.9651 (7)0.5466 (4)0.093 (4)
H3290.5175910.9795890.5638500.112*
C3140.3116 (3)0.4286 (7)0.3592 (5)0.102 (4)
H3140.3177770.3680460.3546220.122*
C3260.5690 (3)0.7040 (7)0.4129 (4)0.082 (3)
C3200.4669 (3)0.5988 (8)0.4787 (5)0.090 (3)
H3200.4746820.6381630.5029020.108*
C3150.2816 (3)0.4678 (6)0.3299 (4)0.094 (4)
H3150.2665330.4348360.3061110.113*
C3190.4353 (4)0.5385 (8)0.4779 (5)0.100 (4)
H3190.4232120.5364070.5025850.120*
C3170.2953 (4)0.6032 (7)0.3712 (4)0.103 (4)
H3170.2907050.6644090.3762830.124*
C3180.3245 (4)0.5552 (7)0.3992 (5)0.108 (5)
H3180.3397600.5855260.4238820.130*
C3130.2254 (4)0.8793 (7)0.3106 (5)0.095 (4)
H3130.2471580.8546040.3308530.114*
C3330.5938 (3)0.6902 (8)0.3810 (5)0.094 (3)
C3120.2189 (5)0.9710 (8)0.3082 (6)0.110 (4)
H3120.2366811.0097430.3269270.131*
C3110.1623 (5)0.9539 (8)0.2550 (7)0.125 (5)
H3110.1397250.9795990.2364420.150*
C3100.1666 (4)0.8631 (9)0.2544 (6)0.112 (4)
H3100.1479660.8267090.2354940.134*
C01C0.5870 (5)0.9220 (9)0.4940 (6)0.118 (5)
H01C0.6053880.9103190.4759470.141*
C3020.1360 (5)0.5856 (7)0.1815 (6)0.155 (9)
H3020.1296680.6462280.1855740.186*
C3340.6317 (4)0.7338 (10)0.3874 (7)0.123 (5)
H3340.6411410.7733330.4112130.147*
C3350.6535 (5)0.7123 (16)0.3551 (7)0.138 (6)
H3350.6783660.7407230.3579370.166*
C3320.5822 (5)0.6314 (12)0.3448 (6)0.127 (5)
H3320.5572900.6022420.3393380.153*
C3010.1148 (6)0.5359 (8)0.1477 (7)0.181 (11)
H3010.0935560.5644690.1283710.217*
C3300.5908 (5)0.9984 (11)0.5230 (7)0.133 (6)
H3300.6124951.0374920.5239130.159*
C3310.6091 (6)0.6183 (12)0.3175 (7)0.137 (6)
H3310.6021180.5772570.2938780.165*
C3230.4338 (6)0.5024 (15)0.4082 (6)0.109 (4)0.681 (17)
H3230.4195730.4758620.3818940.131*0.681 (17)
C3220.4660 (6)0.5563 (15)0.4061 (6)0.109 (4)0.681 (17)
H3220.4745590.5635900.3793080.131*0.681 (17)
I3050.3865 (3)0.2604 (3)0.4137 (5)0.156 (3)0.52 (2)
Zn330.3729 (2)0.4097 (6)0.4441 (3)0.102 (3)0.52 (2)
I3060.35186 (19)0.4283 (8)0.5170 (3)0.181 (3)0.52 (2)
I3020.02684 (15)0.3441 (3)0.12487 (16)0.178 (2)0.5744
Zn310.0847 (2)0.3773 (5)0.0912 (2)0.116 (3)0.5744
I3010.12530 (15)0.2699 (3)0.05551 (18)0.164 (2)0.5744
Zn420.1868 (3)1.1475 (4)0.2903 (3)0.130 (4)0.4331
I4030.14803 (19)1.1961 (3)0.2150 (2)0.197 (3)0.4331
I4040.25141 (10)1.21911 (18)0.3220 (2)0.1456 (15)0.4331
I5040.2622 (5)1.1956 (14)0.3512 (5)0.080*0.0468
I5030.1440 (5)1.2119 (16)0.2327 (6)0.080*0.0468
Zn520.1848 (15)1.153 (4)0.3071 (18)0.080*0.0468
I5020.0100 (7)0.3709 (16)0.1182 (8)0.080*0.0392
I5010.1022 (6)0.2533 (14)0.0842 (7)0.080*0.0392
Zn510.0731 (5)0.4052 (18)0.0940 (9)0.080*0.0392
O2A0.5178 (13)0.310 (3)0.3922 (13)0.101 (10)0.1855
O3A0.4316 (10)0.278 (2)0.2545 (10)0.092 (8)0.1855
C8A0.4995 (10)0.258 (2)0.3594 (9)0.095 (9)0.1855
C9A0.5068 (11)0.167 (2)0.3629 (11)0.100 (10)0.1855
H9A0.5238700.1436460.3883420.120*0.1855
C10A0.4891 (12)0.1100 (16)0.3292 (13)0.105 (11)0.1855
H10A0.4941490.0476650.3315970.126*0.1855
C11A0.4642 (11)0.1443 (16)0.2919 (12)0.092 (10)0.1855
H11A0.4520940.1053230.2689120.110*0.1855
C12A0.4568 (8)0.2356 (17)0.2884 (9)0.081 (8)0.1855
C7A0.4745 (9)0.2926 (14)0.3221 (9)0.086 (8)0.1855
C15A0.4161 (19)0.224 (4)0.2165 (14)0.114 (19)0.1855
H15A0.3872800.2240530.2111150.171*0.1855
H15B0.4259730.1629920.2217410.171*0.1855
H15C0.4246110.2488430.1908040.171*0.1855
C14A0.5472 (19)0.272 (6)0.4265 (16)0.12 (2)0.1855
H14A0.5429970.2079230.4280680.182*0.1855
H14B0.5454890.2999770.4546620.182*0.1855
H14C0.5733430.2837780.4204360.182*0.1855
C4230.4523 (8)0.460 (2)0.4287 (13)0.109 (4)0.319 (17)
H4230.4514480.4017530.4163940.131*0.319 (17)
C4220.4853 (9)0.5127 (17)0.4283 (12)0.109 (4)0.319 (17)
H4220.5067590.4903440.4170270.131*0.319 (17)
C13A0.5341 (11)0.413 (3)0.305 (2)0.108 (12)0.1855
H13A0.5478350.3852990.3326540.129*0.1855
H13B0.5293560.3665730.2818170.129*0.1855
C4A0.4663 (8)0.3899 (14)0.3173 (12)0.096 (8)0.1855
C5A0.4951 (8)0.4499 (17)0.3107 (12)0.099 (9)0.1855
C6A0.4871 (11)0.5409 (16)0.3084 (15)0.105 (11)0.1855
H6A0.5067830.5819560.3039370.126*0.1855
C1A0.4504 (11)0.5720 (15)0.3128 (14)0.093 (10)0.1855
H1A0.4449730.6342420.3113170.111*0.1855
C2A0.4217 (8)0.5120 (19)0.3194 (13)0.087 (9)0.1855
H2A0.3965610.5332220.3224290.104*0.1855
C3A0.4296 (8)0.4209 (18)0.3216 (13)0.089 (10)0.1855
H3A0.4099580.3799140.3261600.107*0.1855
O1A0.5584 (11)0.480 (3)0.2928 (14)0.108 (12)0.1855
H1AA0.5509930.5306100.2997900.163*0.1855
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
I4020.1066 (19)0.0671 (15)0.088 (2)0.0115 (13)0.0195 (15)0.0135 (14)
I4010.0951 (14)0.0478 (16)0.121 (3)0.0028 (10)0.0137 (14)0.0002 (15)
I4050.147 (3)0.075 (2)0.164 (3)0.029 (2)0.001 (4)0.0048 (19)
I4060.097 (3)0.171 (4)0.166 (4)0.003 (2)0.040 (3)0.048 (4)
I3030.1640 (19)0.0508 (10)0.0940 (10)0.0186 (10)0.0097 (11)0.0093 (8)
I3040.1225 (17)0.0490 (8)0.1317 (15)0.0186 (10)0.0403 (11)0.0208 (9)
Zn430.072 (4)0.067 (3)0.138 (5)0.009 (2)0.002 (4)0.015 (3)
Zn410.091 (3)0.040 (4)0.118 (6)0.011 (2)0.040 (3)0.007 (3)
Zn320.113 (3)0.0363 (16)0.092 (2)0.0011 (16)0.0175 (18)0.0043 (14)
N3020.087 (5)0.032 (3)0.096 (5)0.012 (3)0.030 (4)0.011 (3)
N3080.077 (5)0.058 (5)0.091 (5)0.004 (4)0.019 (4)0.009 (4)
N3100.077 (5)0.053 (4)0.104 (6)0.002 (4)0.010 (5)0.000 (4)
N3040.099 (6)0.035 (4)0.095 (5)0.017 (4)0.023 (4)0.000 (4)
N3030.093 (5)0.027 (3)0.099 (5)0.003 (3)0.024 (4)0.007 (3)
N3120.107 (7)0.063 (6)0.115 (7)0.000 (5)0.037 (6)0.016 (5)
N3090.078 (5)0.052 (4)0.124 (7)0.005 (4)0.005 (5)0.010 (5)
N3070.078 (5)0.075 (6)0.106 (7)0.017 (4)0.010 (5)0.002 (5)
N3060.087 (5)0.048 (4)0.112 (6)0.014 (4)0.033 (5)0.014 (4)
N3010.125 (7)0.041 (4)0.122 (7)0.022 (4)0.064 (6)0.021 (4)
C3250.067 (5)0.053 (5)0.096 (7)0.003 (4)0.020 (5)0.001 (5)
C3240.067 (5)0.052 (5)0.090 (6)0.004 (4)0.001 (5)0.010 (4)
N3050.116 (8)0.047 (5)0.171 (11)0.009 (5)0.032 (8)0.011 (6)
C3060.081 (6)0.032 (4)0.100 (6)0.012 (4)0.020 (5)0.008 (4)
C3080.080 (5)0.035 (4)0.096 (6)0.013 (4)0.021 (5)0.007 (4)
C3270.074 (6)0.053 (5)0.098 (7)0.006 (4)0.026 (5)0.003 (5)
C3280.074 (6)0.055 (5)0.095 (7)0.006 (4)0.024 (5)0.011 (5)
N3110.135 (10)0.057 (5)0.171 (12)0.005 (6)0.068 (9)0.009 (7)
C3160.092 (6)0.036 (4)0.090 (6)0.010 (4)0.018 (5)0.007 (4)
C3210.073 (5)0.049 (5)0.109 (8)0.001 (4)0.003 (5)0.017 (5)
C3030.087 (6)0.038 (4)0.103 (7)0.016 (4)0.030 (5)0.012 (4)
C3070.080 (6)0.033 (4)0.102 (7)0.005 (4)0.013 (5)0.003 (4)
C3090.095 (7)0.029 (4)0.112 (7)0.005 (4)0.005 (6)0.001 (4)
C3040.085 (6)0.053 (5)0.088 (6)0.003 (4)0.029 (5)0.001 (5)
C3050.115 (8)0.047 (5)0.094 (7)0.001 (5)0.035 (6)0.002 (5)
C3290.099 (7)0.058 (6)0.097 (7)0.017 (5)0.037 (6)0.009 (5)
C3140.095 (7)0.052 (5)0.127 (9)0.012 (5)0.046 (7)0.010 (6)
C3260.067 (5)0.054 (5)0.116 (8)0.003 (4)0.004 (5)0.009 (5)
C3200.083 (6)0.067 (6)0.111 (8)0.024 (5)0.002 (6)0.005 (6)
C3150.101 (7)0.037 (4)0.118 (8)0.008 (4)0.038 (6)0.000 (5)
C3190.095 (7)0.069 (7)0.125 (9)0.020 (6)0.001 (7)0.002 (7)
C3170.114 (8)0.043 (5)0.118 (8)0.007 (5)0.053 (7)0.003 (5)
C3180.115 (8)0.047 (5)0.128 (9)0.019 (5)0.056 (7)0.007 (6)
C3130.101 (7)0.037 (5)0.135 (9)0.008 (5)0.005 (7)0.014 (5)
C3330.085 (7)0.063 (6)0.131 (9)0.003 (5)0.014 (7)0.003 (6)
C3120.125 (10)0.048 (6)0.152 (12)0.019 (6)0.020 (9)0.018 (7)
C3110.125 (10)0.045 (6)0.186 (15)0.000 (6)0.008 (10)0.021 (8)
C3100.107 (9)0.062 (7)0.150 (12)0.013 (6)0.012 (8)0.017 (7)
C01C0.123 (10)0.077 (8)0.153 (13)0.025 (7)0.028 (9)0.024 (8)
C3020.179 (14)0.031 (5)0.186 (15)0.008 (6)0.120 (12)0.007 (6)
C3340.098 (9)0.086 (9)0.192 (16)0.019 (7)0.049 (10)0.017 (10)
C3350.107 (10)0.166 (18)0.152 (14)0.030 (11)0.052 (11)0.010 (14)
C3320.130 (11)0.112 (12)0.142 (13)0.021 (9)0.035 (10)0.045 (10)
C3010.201 (16)0.040 (6)0.216 (17)0.011 (7)0.153 (15)0.015 (8)
C3300.103 (10)0.085 (10)0.196 (17)0.024 (8)0.000 (11)0.044 (11)
C3310.149 (14)0.095 (10)0.186 (17)0.011 (10)0.075 (13)0.041 (11)
C3230.117 (10)0.111 (11)0.082 (8)0.045 (8)0.017 (6)0.021 (7)
C3220.117 (10)0.111 (11)0.082 (8)0.045 (8)0.017 (6)0.021 (7)
I3050.150 (3)0.0494 (16)0.208 (5)0.0022 (16)0.097 (3)0.0293 (19)
Zn330.087 (4)0.066 (3)0.119 (4)0.025 (3)0.052 (3)0.045 (3)
I3060.126 (3)0.244 (7)0.149 (3)0.035 (3)0.027 (3)0.121 (4)
I3020.218 (4)0.133 (3)0.128 (3)0.113 (3)0.087 (2)0.058 (2)
Zn310.162 (6)0.043 (3)0.098 (3)0.014 (3)0.075 (3)0.018 (2)
I3010.254 (5)0.0551 (14)0.133 (3)0.031 (3)0.069 (3)0.0061 (13)
Zn420.143 (6)0.0324 (19)0.245 (14)0.007 (3)0.108 (6)0.008 (5)
I4030.260 (6)0.079 (2)0.300 (7)0.059 (3)0.168 (5)0.086 (3)
I4040.118 (2)0.0538 (15)0.288 (5)0.0360 (15)0.096 (3)0.051 (2)
O2A0.11 (2)0.10 (2)0.089 (17)0.026 (18)0.030 (14)0.003 (15)
O3A0.087 (18)0.076 (18)0.118 (17)0.010 (14)0.034 (13)0.040 (14)
C8A0.09 (2)0.098 (17)0.104 (17)0.009 (16)0.045 (14)0.007 (13)
C9A0.11 (2)0.098 (18)0.11 (2)0.012 (17)0.054 (18)0.002 (15)
C10A0.11 (3)0.10 (2)0.12 (2)0.011 (19)0.063 (19)0.010 (15)
C11A0.09 (2)0.076 (15)0.13 (2)0.018 (15)0.053 (18)0.020 (16)
C12A0.064 (17)0.076 (14)0.118 (17)0.016 (13)0.052 (13)0.024 (13)
C7A0.089 (18)0.075 (13)0.102 (16)0.001 (12)0.042 (13)0.019 (12)
C15A0.13 (4)0.09 (4)0.12 (3)0.00 (3)0.04 (2)0.06 (3)
C14A0.13 (4)0.14 (5)0.10 (2)0.05 (3)0.03 (2)0.00 (3)
C4230.117 (10)0.111 (11)0.082 (8)0.045 (8)0.017 (6)0.021 (7)
C4220.117 (10)0.111 (11)0.082 (8)0.045 (8)0.017 (6)0.021 (7)
C13A0.12 (2)0.11 (2)0.11 (3)0.000 (17)0.06 (2)0.02 (2)
C4A0.112 (18)0.073 (13)0.11 (2)0.005 (12)0.034 (17)0.025 (14)
C5A0.126 (19)0.075 (15)0.11 (2)0.004 (14)0.058 (19)0.024 (18)
C6A0.14 (2)0.073 (15)0.11 (3)0.007 (16)0.05 (2)0.03 (2)
C1A0.13 (2)0.066 (17)0.09 (2)0.004 (14)0.03 (2)0.01 (2)
C2A0.11 (2)0.067 (16)0.08 (2)0.008 (14)0.008 (19)0.025 (17)
C3A0.105 (19)0.069 (15)0.10 (2)0.005 (14)0.025 (19)0.021 (18)
O1A0.10 (2)0.14 (3)0.08 (2)0.03 (2)0.007 (18)0.01 (2)
Geometric parameters (Å, º) top
I402—Zn412.512 (11)C317—H3170.9500
I401—Zn412.543 (10)C317—C3181.389 (15)
I405—Zn432.517 (9)C318—H3180.9500
I406—Zn432.548 (10)C313—H3130.9500
I303—Zn322.526 (5)C313—C3121.391 (16)
I304—Zn322.526 (5)C333—C3341.442 (18)
Zn43—N3072.059 (12)C333—C3321.42 (2)
Zn43—N3062.071 (11)C312—H3120.9500
Zn41—N312i2.101 (16)C311—H3110.9500
Zn41—N3012.078 (12)C311—C3101.368 (18)
Zn32—N3052.088 (11)C310—H3100.9500
Zn32—N311ii2.089 (15)C01C—H01C0.9500
N302—C3061.334 (12)C01C—C3301.45 (2)
N302—C3081.361 (12)C302—H3020.9500
N308—C3251.362 (14)C302—C3011.367 (17)
N308—C3241.330 (13)C334—H3340.9500
N310—C3251.314 (15)C334—C3351.42 (2)
N310—C3261.346 (14)C335—H3350.9500
N304—C3081.310 (12)C335—Zn52iv2.21 (5)
N304—C3071.338 (12)C332—H3320.9500
N303—C3061.345 (12)C332—C3311.40 (2)
N303—C3071.316 (12)C301—H3010.9500
N312—C3291.283 (17)C330—H3300.9500
N312—C3301.31 (2)C331—H3310.9500
N312—Zn31iii2.088 (12)C323—H3230.9500
N312—Zn51iii1.82 (3)C323—C3221.39 (2)
N309—C3241.331 (15)C322—H3220.9500
N309—C3261.344 (14)I305—Zn332.509 (9)
N307—C3191.281 (16)Zn33—I3062.542 (9)
N307—C3231.32 (2)I302—Zn312.504 (9)
N307—Zn332.059 (11)Zn31—I3012.542 (8)
N307—C4231.32 (3)Zn42—I4032.549 (11)
N306—C3141.324 (14)Zn42—I4042.493 (9)
N306—C3181.312 (15)I504—Zn522.82 (6)
N306—Zn332.078 (10)I503—Zn522.60 (6)
N301—C3051.307 (13)I502—Zn512.515 (17)
N301—C3011.331 (16)I501—Zn512.534 (18)
N301—Zn312.082 (10)O2A—C8A1.33 (5)
N301—Zn512.081 (19)O2A—C14A1.43 (2)
C325—C3271.503 (15)O3A—C12A1.378 (19)
C324—C3211.463 (15)O3A—C15A1.440 (19)
N305—C3121.371 (19)C8A—C9A1.3900
N305—C3111.289 (19)C8A—C7A1.3900
N305—Zn422.143 (11)C9A—H9A0.9500
N305—Zn522.37 (6)C9A—C10A1.3900
C306—C3031.478 (13)C10A—H10A0.9500
C308—C3161.484 (13)C10A—C11A1.3900
C327—C3281.362 (17)C11A—H11A0.9500
C327—C01C1.342 (18)C11A—C12A1.3900
C328—H3280.9500C12A—C7A1.3900
C328—C3291.400 (15)C7A—C4A1.486 (18)
N311—C3351.28 (2)C15A—H15A0.9800
N311—C3311.32 (2)C15A—H15B0.9798
N311—Zn42iv1.982 (15)C15A—H15C0.9802
N311—Zn52iv1.61 (5)C14A—H14A0.9800
C316—C3151.412 (14)C14A—H14B0.9800
C316—C3171.361 (14)C14A—H14C0.9800
C321—C3201.343 (18)C423—H4230.9500
C321—C3221.426 (18)C423—C4221.39 (3)
C321—C4221.41 (2)C422—H4220.9500
C303—C3041.386 (14)C13A—H13A0.9900
C303—C3021.371 (14)C13A—H13B0.9900
C307—C3091.507 (12)C13A—C5A1.506 (17)
C309—C3131.376 (15)C13A—O1A1.41 (2)
C309—C3101.399 (17)C4A—C5A1.3900
C304—H3040.9500C4A—C3A1.3900
C304—C3051.349 (14)C5A—C6A1.3900
C305—H3050.9500C6A—H6A0.9500
C329—H3290.9500C6A—C1A1.3900
C314—H3140.9500C1A—H1A0.9500
C314—C3151.362 (14)C1A—C2A1.3900
C326—C3331.458 (18)C2A—H2A0.9500
C320—H3200.9500C2A—C3A1.3900
C320—C3191.417 (16)C3A—H3A0.9500
C315—H3150.9500O1A—H1AA0.8400
C319—H3190.9500
I405—Zn43—I406126.5 (4)C313—C312—H312119.6
N307—Zn43—I405109.5 (5)N305—C311—H311118.3
N307—Zn43—I406104.3 (5)N305—C311—C310123.3 (14)
N307—Zn43—N306101.5 (5)C310—C311—H311118.3
N306—Zn43—I405110.9 (5)C309—C310—H310121.0
N306—Zn43—I406101.2 (5)C311—C310—C309118.1 (13)
I402—Zn41—I401124.5 (5)C311—C310—H310121.0
N312i—Zn41—I402113.4 (6)C327—C01C—H01C122.1
N312i—Zn41—I401105.2 (6)C327—C01C—C330115.8 (16)
N301—Zn41—I402106.9 (6)C330—C01C—H01C122.1
N301—Zn41—I401106.1 (6)C303—C302—H302121.3
N301—Zn41—N312i97.1 (6)C301—C302—C303117.3 (11)
I304—Zn32—I303120.9 (2)C301—C302—H302121.3
N305—Zn32—I303109.5 (4)C333—C334—H334123.0
N305—Zn32—I304108.5 (4)C335—C334—C333114.0 (16)
N305—Zn32—N311ii99.7 (5)C335—C334—H334123.0
N311ii—Zn32—I303113.8 (5)N311—C335—C334127.4 (15)
N311ii—Zn32—I304102.2 (5)N311—C335—H335116.3
C306—N302—C308114.1 (8)N311—C335—Zn52iv45.9 (17)
C324—N308—C325112.6 (10)C334—C335—H335116.3
C325—N310—C326114.2 (9)C334—C335—Zn52iv169 (2)
C308—N304—C307114.9 (8)C333—C332—H332121.6
C307—N303—C306115.4 (8)C331—C332—C333116.8 (15)
C329—N312—Zn41iii119.7 (12)C331—C332—H332121.6
C329—N312—C330118.5 (12)N301—C301—C302124.9 (10)
C329—N312—Zn31iii128.3 (12)N301—C301—H301117.5
C329—N312—Zn51iii112.9 (14)C302—C301—H301117.5
C330—N312—Zn41iii121.2 (10)N312—C330—C01C123.8 (14)
C330—N312—Zn31iii112.9 (10)N312—C330—H330118.1
C330—N312—Zn51iii127.4 (12)C01C—C330—H330118.1
C324—N309—C326115.2 (9)N311—C331—C332124.6 (17)
C319—N307—Zn43128.5 (10)N311—C331—H331117.7
C319—N307—C323117.6 (12)C332—C331—H331117.7
C319—N307—Zn33120.4 (10)N307—C323—H323118.7
C319—N307—C423108.5 (15)N307—C323—C322122.6 (14)
C323—N307—Zn43112.1 (9)C322—C323—H323118.7
C423—N307—Zn33123.1 (13)C321—C322—H322120.8
C314—N306—Zn43118.3 (8)C323—C322—C321118.5 (17)
C314—N306—Zn33124.7 (8)C323—C322—H322120.8
C318—N306—Zn43123.7 (8)N307—Zn33—N306101.3 (5)
C318—N306—C314118.0 (9)N307—Zn33—I305106.5 (5)
C318—N306—Zn33117.0 (8)N307—Zn33—I306108.5 (5)
C305—N301—Zn41124.9 (8)N306—Zn33—I305105.1 (5)
C305—N301—C301116.5 (9)N306—Zn33—I306110.3 (6)
C305—N301—Zn31121.2 (8)I305—Zn33—I306123.1 (4)
C305—N301—Zn51135.3 (11)N312i—Zn31—I302104.6 (5)
C301—N301—Zn41117.1 (8)N312i—Zn31—I301109.0 (5)
C301—N301—Zn31122.1 (7)N301—Zn31—N312i97.4 (5)
C301—N301—Zn51106.7 (10)N301—Zn31—I302103.0 (5)
N308—C325—C327114.5 (11)N301—Zn31—I301109.8 (5)
N310—C325—N308127.2 (10)I302—Zn31—I301128.6 (3)
N310—C325—C327118.2 (10)N305—Zn42—I40398.9 (5)
N308—C324—N309126.1 (9)N305—Zn42—I404116.8 (5)
N308—C324—C321116.2 (10)N311ii—Zn42—N305101.4 (6)
N309—C324—C321117.7 (9)N311ii—Zn42—I40397.4 (6)
C312—N305—Zn32127.1 (9)N311ii—Zn42—I404118.7 (6)
C312—N305—Zn42107.9 (9)I404—Zn42—I403119.8 (3)
C312—N305—Zn52101.7 (16)N305—Zn52—I504106.5 (19)
C311—N305—Zn32113.0 (9)N305—Zn52—I50393 (2)
C311—N305—C312119.8 (10)N311ii—Zn52—N305105 (3)
C311—N305—Zn42131.9 (10)N311ii—Zn52—C335ii34.9 (12)
C311—N305—Zn52135.0 (16)N311ii—Zn52—I504131 (3)
N302—C306—N303124.4 (8)N311ii—Zn52—I50384 (2)
N302—C306—C303117.6 (8)C335ii—Zn52—N305133 (3)
N303—C306—C303117.8 (8)C335ii—Zn52—I50498 (2)
N302—C308—C316115.8 (8)C335ii—Zn52—I503102 (2)
N304—C308—N302125.4 (8)I503—Zn52—I504130 (2)
N304—C308—C316118.8 (8)N312i—Zn51—N301106.6 (13)
C328—C327—C325122.6 (10)N312i—Zn51—I502112.6 (12)
C01C—C327—C325117.3 (13)N312i—Zn51—I501118.1 (14)
C01C—C327—C328120.0 (11)N301—Zn51—I502119.5 (15)
C327—C328—H328120.3N301—Zn51—I50195.1 (10)
C327—C328—C329119.5 (11)I502—Zn51—I501104.3 (12)
C329—C328—H328120.3C8A—O2A—C14A120 (4)
C335—N311—Zn32iv126.9 (11)C12A—O3A—C15A116 (2)
C335—N311—C331117.8 (14)O2A—C8A—C9A117 (3)
C335—N311—Zn42iv110.2 (11)O2A—C8A—C7A123 (3)
C335—N311—Zn52iv99 (2)C9A—C8A—C7A120.0
C331—N311—Zn32iv114.8 (13)C8A—C9A—H9A120.0
C331—N311—Zn42iv131.8 (12)C10A—C9A—C8A120.0
C331—N311—Zn52iv142 (2)C10A—C9A—H9A120.0
C315—C316—C308120.0 (8)C9A—C10A—H10A120.0
C317—C316—C308120.7 (9)C9A—C10A—C11A120.0
C317—C316—C315119.2 (9)C11A—C10A—H10A120.0
C320—C321—C324123.2 (10)C10A—C11A—H11A120.0
C320—C321—C322115.2 (12)C12A—C11A—C10A120.0
C320—C321—C422107.5 (17)C12A—C11A—H11A120.0
C322—C321—C324119.7 (13)O3A—C12A—C11A126.4 (18)
C422—C321—C324121.0 (15)O3A—C12A—C7A113.5 (18)
C304—C303—C306122.7 (8)C7A—C12A—C11A120.0
C302—C303—C306119.3 (9)C8A—C7A—C4A121.2 (14)
C302—C303—C304118.0 (9)C12A—C7A—C8A120.0
N304—C307—C309118.4 (8)C12A—C7A—C4A118.8 (14)
N303—C307—N304125.3 (8)O3A—C15A—H15A109.5
N303—C307—C309116.3 (8)O3A—C15A—H15B109.5
C313—C309—C307120.9 (9)O3A—C15A—H15C109.5
C313—C309—C310119.9 (10)H15A—C15A—H15B109.5
C310—C309—C307119.2 (10)H15A—C15A—H15C109.5
C303—C304—H304120.2H15B—C15A—H15C109.5
C305—C304—C303119.6 (9)O2A—C14A—H14A109.5
C305—C304—H304120.2O2A—C14A—H14B109.5
N301—C305—C304123.6 (10)O2A—C14A—H14C109.5
N301—C305—H305118.2H14A—C14A—H14B109.5
C304—C305—H305118.2H14A—C14A—H14C109.5
N312—C329—C328122.4 (14)H14B—C14A—H14C109.5
N312—C329—H329118.8N307—C423—H423118.3
C328—C329—H329118.8N307—C423—C422123 (2)
N306—C314—H314118.4C422—C423—H423118.3
N306—C314—C315123.3 (11)C321—C422—H422121.0
C315—C314—H314118.4C423—C422—C321118 (2)
N310—C326—C333117.3 (10)C423—C422—H422121.0
N309—C326—N310124.4 (11)H13A—C13A—H13B107.9
N309—C326—C333118.2 (10)C5A—C13A—H13A109.2
C321—C320—H320120.0C5A—C13A—H13B109.2
C321—C320—C319120.1 (12)O1A—C13A—H13A109.2
C319—C320—H320120.0O1A—C13A—H13B109.2
C316—C315—H315121.0O1A—C13A—C5A112 (2)
C314—C315—C316118.0 (10)C5A—C4A—C7A121.4 (13)
C314—C315—H315121.0C5A—C4A—C3A120.0
N307—C319—C320122.8 (14)C3A—C4A—C7A118.5 (14)
N307—C319—H319118.6C4A—C5A—C13A118.4 (16)
C320—C319—H319118.6C4A—C5A—C6A120.0
C316—C317—H317121.4C6A—C5A—C13A121.6 (16)
C316—C317—C318117.3 (10)C5A—C6A—H6A120.0
C318—C317—H317121.4C5A—C6A—C1A120.0
N306—C318—C317124.2 (10)C1A—C6A—H6A120.0
N306—C318—H318117.9C6A—C1A—H1A120.0
C317—C318—H318117.9C2A—C1A—C6A120.0
C309—C313—H313121.0C2A—C1A—H1A120.0
C309—C313—C312117.9 (12)C1A—C2A—H2A120.0
C312—C313—H313121.0C3A—C2A—C1A120.0
C334—C333—C326119.6 (13)C3A—C2A—H2A120.0
C332—C333—C326121.0 (11)C4A—C3A—H3A120.0
C332—C333—C334119.3 (14)C2A—C3A—C4A120.0
N305—C312—C313120.9 (12)C2A—C3A—H3A120.0
N305—C312—H312119.6C13A—O1A—H1AA109.5
Zn43—N307—C319—C320176.7 (10)C326—N309—C324—N3082.2 (15)
Zn43—N307—C323—C322177 (2)C326—N309—C324—C321178.0 (9)
Zn43—N306—C314—C315177.4 (12)C326—C333—C334—C335177.8 (14)
Zn43—N306—C318—C317178.8 (13)C326—C333—C332—C331176.1 (15)
Zn41iii—N312—C329—C328168.9 (8)C320—C321—C322—C32312 (3)
Zn41iii—N312—C330—C01C170.6 (14)C320—C321—C422—C42334 (4)
Zn41—N301—C305—C304166.4 (12)C315—C316—C317—C3180 (2)
Zn41—N301—C301—C302166 (2)C319—N307—C323—C32216 (3)
Zn32—N305—C312—C313179.9 (11)C319—N307—C423—C42233 (4)
Zn32—N305—C311—C310178.3 (15)C317—C316—C315—C3141 (2)
Zn32iv—N311—C335—C334171.1 (15)C318—N306—C314—C3152 (2)
Zn32iv—N311—C331—C332170.2 (17)C313—C309—C310—C3112 (2)
N302—C306—C303—C3041.8 (18)C333—C334—C335—N3111 (3)
N302—C306—C303—C302178.2 (15)C333—C334—C335—Zn52iv49 (12)
N302—C308—C316—C3151.3 (17)C333—C332—C331—N3112 (3)
N302—C308—C316—C317178.1 (12)C312—N305—C311—C3104 (3)
N308—C325—C327—C3285.7 (13)C311—N305—C312—C3132 (2)
N308—C325—C327—C01C171.4 (12)C310—C309—C313—C3123 (2)
N308—C324—C321—C32013.9 (15)C01C—C327—C328—C3291.8 (17)
N308—C324—C321—C322149.7 (14)C302—C303—C304—C3051 (2)
N308—C324—C321—C422158 (2)C334—C333—C332—C3311 (3)
N310—C325—C327—C328172.9 (9)C335—N311—C331—C3322 (3)
N310—C325—C327—C01C10.1 (15)C332—C333—C334—C3351 (2)
N310—C326—C333—C33422.0 (17)C301—N301—C305—C3041 (3)
N310—C326—C333—C332160.9 (13)C330—N312—C329—C3282.7 (19)
N304—C308—C316—C315177.7 (12)C331—N311—C335—C3340 (3)
N304—C308—C316—C3172.9 (19)C331—N311—C335—Zn52iv169 (3)
N304—C307—C309—C3137.8 (19)C323—N307—C319—C32013 (2)
N304—C307—C309—C310174.4 (13)C322—C321—C320—C31915.2 (19)
N303—C306—C303—C304176.0 (12)Zn33—N307—C319—C320174.1 (10)
N303—C306—C303—C3024 (2)Zn33—N307—C423—C422178 (3)
N303—C307—C309—C313172.6 (12)Zn33—N306—C314—C315171.0 (12)
N303—C307—C309—C3105.2 (18)Zn33—N306—C318—C317173.0 (13)
N309—C324—C321—C320166.0 (11)Zn31iii—N312—C329—C328169.8 (8)
N309—C324—C321—C32230.4 (18)Zn31iii—N312—C330—C01C172.7 (15)
N309—C324—C321—C42222 (2)Zn31—N301—C305—C304175.8 (11)
N309—C326—C333—C334160.6 (12)Zn31—N301—C301—C302175 (2)
N309—C326—C333—C33216.5 (19)Zn42—N305—C312—C313176.0 (12)
N307—C323—C322—C3214 (4)Zn42—N305—C311—C310175.5 (14)
N307—C423—C422—C3212 (6)Zn42iv—N311—C335—C334175.9 (18)
N306—C314—C315—C3163 (2)Zn42iv—N311—C331—C332176.7 (16)
C325—N308—C324—N3095.3 (14)Zn52—N305—C312—C313164.6 (18)
C325—N308—C324—C321174.9 (8)Zn52—N305—C311—C310159 (2)
C325—N310—C326—N3092.7 (15)Zn52iv—N311—C335—C334169 (3)
C325—N310—C326—C333179.9 (9)Zn52iv—N311—C331—C332164 (4)
C325—C327—C328—C329178.7 (9)Zn51iii—N312—C329—C328165.4 (10)
C325—C327—C01C—C330177.2 (13)Zn51iii—N312—C330—C01C165.3 (15)
C324—N308—C325—N3104.8 (14)Zn51—N301—C305—C304164.5 (16)
C324—N308—C325—C327173.6 (8)Zn51—N301—C301—C302168 (2)
C324—N309—C326—N3102.2 (16)O2A—C8A—C9A—C10A179 (4)
C324—N309—C326—C333179.5 (10)O2A—C8A—C7A—C12A179 (4)
C324—C321—C320—C319179.5 (11)O2A—C8A—C7A—C4A1 (4)
C324—C321—C322—C323176.8 (18)O3A—C12A—C7A—C8A177 (3)
C324—C321—C422—C423176 (3)O3A—C12A—C7A—C4A3 (3)
N305—C311—C310—C3092 (3)C8A—C9A—C10A—C11A0.0
C306—N302—C308—N3046.2 (17)C8A—C7A—C4A—C5A70 (3)
C306—N302—C308—C316174.9 (10)C8A—C7A—C4A—C3A107 (2)
C306—N303—C307—N3045.2 (18)C9A—C8A—C7A—C12A0.0
C306—N303—C307—C309175.2 (10)C9A—C8A—C7A—C4A180 (3)
C306—C303—C304—C305178.6 (12)C9A—C10A—C11A—C12A0.0
C306—C303—C302—C301179.7 (19)C10A—C11A—C12A—O3A177 (4)
C308—N302—C306—N3035.7 (17)C10A—C11A—C12A—C7A0.0
C308—N302—C306—C303179.4 (10)C11A—C12A—C7A—C8A0.0
C308—N304—C307—N3034.8 (18)C11A—C12A—C7A—C4A180 (3)
C308—N304—C307—C309175.6 (11)C12A—C7A—C4A—C5A110 (3)
C308—C316—C315—C314179.2 (13)C12A—C7A—C4A—C3A74 (3)
C308—C316—C317—C318179.5 (13)C7A—C8A—C9A—C10A0.0
C327—C328—C329—N3123.2 (16)C7A—C4A—C5A—C13A5 (3)
C327—C01C—C330—N3120 (3)C7A—C4A—C5A—C6A177 (3)
C328—C327—C01C—C3300 (2)C7A—C4A—C3A—C2A177 (3)
C316—C317—C318—N3060 (3)C15A—O3A—C12A—C11A10 (6)
C321—C320—C319—N3073 (2)C15A—O3A—C12A—C7A173 (4)
C303—C304—C305—N3012 (2)C14A—O2A—C8A—C9A8 (6)
C303—C302—C301—N3011 (4)C14A—O2A—C8A—C7A171 (5)
C307—N304—C308—N3021.3 (18)C423—N307—C319—C32036 (2)
C307—N304—C308—C316179.8 (11)C422—C321—C320—C31932 (2)
C307—N303—C306—N3020.6 (18)C13A—C5A—C6A—C1A178 (2)
C307—N303—C306—C303174.3 (11)C4A—C5A—C6A—C1A0.0
C307—C309—C313—C312175.0 (13)C5A—C4A—C3A—C2A0.0
C307—C309—C310—C311176.1 (15)C5A—C6A—C1A—C2A0.0
C309—C313—C312—N3051 (2)C6A—C1A—C2A—C3A0.0
C304—C303—C302—C3010 (3)C1A—C2A—C3A—C4A0.0
C305—N301—C301—C3020 (4)C3A—C4A—C5A—C13A178 (2)
C329—N312—C330—C01C1 (3)C3A—C4A—C5A—C6A0.0
C314—N306—C318—C3171 (2)O1A—C13A—C5A—C4A172 (4)
C326—N310—C325—N3081.1 (14)O1A—C13A—C5A—C6A6 (5)
C326—N310—C325—C327177.2 (8)
Symmetry codes: (i) x1/2, y+3/2, z1/2; (ii) x1/2, y+1/2, z; (iii) x+1/2, y+3/2, z+1/2; (iv) x+1/2, y1/2, 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
C36H24I6N12Zn3F(000) = 5856
Mr = 1582.18Dx = 1.353 Mg m3
Monoclinic, C2/cCu Kα radiation, λ = 1.54184 Å
a = 34.5442 (16) ÅCell parameters from 7365 reflections
b = 15.0184 (3) Åθ = 2.6–69.4°
c = 30.549 (2) ŵ = 20.00 mm1
β = 101.346 (5)°T = 100 K
V = 15539.0 (13) Å3Block, colourless
Z = 80.16 × 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 HF9183 reflections with I > 2σ(I)
Arc)Sec VHF Varimax focusing mirrors monochromatorRint = 0.049
Detector resolution: 10 pixels mm-1θmax = 68.3°, θmin = 2.6°
profile data from ω–scansh = 4141
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 = 1117
Tmin = 0.157, Tmax = 0.397l = 3636
51976 measured reflections
Refinement top
Refinement on F2Primary atom site location: dual
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.092H-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 reflectionsΔρmax = 1.14 e Å3
631 parametersΔρmin = 1.13 e Å3
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
xyzUiso*/UeqOcc. (<1)
I3020.52284 (10)0.1481 (2)0.63160 (15)0.1258 (16)0.5217
I3010.61536 (12)0.2394 (3)0.55546 (13)0.0929 (8)0.5217
I4040.3905 (3)0.7424 (5)0.3997 (4)0.191 (4)0.2549
I4030.3515 (2)0.5843 (6)0.5079 (4)0.226 (6)0.2549
I4050.73113 (12)0.2655 (2)0.29072 (13)0.1128 (10)0.4049
I4060.62542 (12)0.34257 (15)0.19354 (10)0.1119 (10)0.4049
Zn310.5793 (2)0.1218 (4)0.59366 (15)0.080 (2)0.5217
Zn420.3728 (4)0.5990 (7)0.4344 (6)0.193 (9)0.2549
Zn430.67049 (19)0.3599 (4)0.2689 (2)0.0868 (15)0.4049
N3030.5209 (3)0.2715 (5)0.4731 (3)0.091 (3)
N3020.5735 (3)0.2245 (5)0.4391 (3)0.088 (2)
N3080.6806 (2)0.8180 (5)0.2507 (3)0.095 (3)
N3010.5643 (3)0.0179 (6)0.5477 (4)0.095 (3)
N3100.6208 (3)1.0495 (5)0.1404 (3)0.103 (3)
N3090.7187 (3)0.9471 (5)0.2743 (3)0.100 (3)
N3070.7339 (3)0.8114 (5)0.3120 (3)0.098 (3)
N3040.5382 (3)0.3568 (5)0.4147 (3)0.089 (2)
N3110.8297 (3)1.0296 (5)0.3983 (4)0.114 (4)
C3090.4840 (3)0.4003 (5)0.4471 (4)0.086 (3)
N3060.6878 (4)0.4965 (6)0.2782 (5)0.130 (4)
C3030.5520 (4)0.1283 (7)0.4943 (4)0.089 (3)
C3080.5664 (3)0.2976 (6)0.4135 (4)0.085 (3)
C3260.7405 (3)0.8962 (6)0.3069 (4)0.087 (3)
C3340.7701 (3)0.9408 (6)0.3391 (4)0.093 (3)
C3240.7057 (3)0.7743 (5)0.2823 (4)0.098 (4)
C3270.6652 (3)0.9582 (6)0.2107 (4)0.086 (3)
C3070.5169 (3)0.3415 (6)0.4447 (4)0.087 (3)
C3250.6913 (3)0.9057 (5)0.2462 (4)0.097 (4)
C3020.5283 (3)0.1124 (6)0.5235 (4)0.084 (3)
H3020.5078920.1531360.5262630.101*
C3010.5339 (3)0.0367 (8)0.5495 (4)0.093 (3)
H3010.5161500.0231210.5687210.111*
N00W0.6434 (4)0.3411 (6)0.3211 (5)0.124 (4)
C3210.6971 (3)0.6772 (6)0.2831 (4)0.101 (4)
C3060.5487 (4)0.2131 (6)0.4674 (5)0.098 (4)
C3160.5927 (3)0.3096 (7)0.3801 (4)0.095 (3)
C3110.4347 (3)0.4640 (8)0.4825 (5)0.099 (3)
H3110.4246820.4694350.5091480.118*
C3360.8076 (4)1.0712 (7)0.3637 (5)0.119 (5)
H3360.8131771.1320670.3591680.143*
C3100.4654 (4)0.4040 (8)0.4816 (5)0.106 (4)
H3100.4733640.3647700.5061320.127*
C3300.6490 (4)1.0880 (6)0.1691 (4)0.104 (4)
H3300.6533701.1496440.1650360.125*
C3330.7947 (4)0.8980 (6)0.3741 (5)0.126 (6)
H3330.7925090.8353920.3774800.151*
C3350.7780 (4)1.0329 (6)0.3350 (5)0.120 (5)
H3350.7624021.0672020.3118950.144*
C3310.6726 (3)1.0465 (6)0.2042 (4)0.104 (4)
H3310.6932001.0774780.2233470.125*
C3320.8224 (4)0.9450 (8)0.4043 (5)0.124 (5)
H3320.8365540.9153250.4299800.149*
C3190.6637 (5)0.5461 (9)0.2519 (8)0.152 (7)
H3190.6429660.5193170.2310810.182*
C3290.6144 (5)0.9657 (8)0.1466 (6)0.169 (9)
H3290.5930630.9374910.1271420.203*
C3230.7167 (4)0.5293 (8)0.3092 (7)0.132 (5)
H3230.7322310.4908500.3303520.158*
C3220.7239 (4)0.6207 (6)0.3105 (6)0.128 (6)
H3220.7466500.6443580.3295980.154*
C3200.6671 (4)0.6371 (8)0.2530 (5)0.118 (4)
H3200.6487320.6725430.2330830.142*
C3280.6371 (5)0.9153 (8)0.1800 (5)0.148 (7)
H3280.6333850.8527680.1815800.178*
C3050.5870 (4)0.0049 (8)0.5211 (6)0.121 (5)
H3050.6069890.0472650.5190110.146*
C3170.5829 (5)0.3755 (12)0.3494 (7)0.145 (6)
H3170.5607490.4135750.3482840.173*
C3040.5830 (4)0.0777 (9)0.4924 (6)0.125 (5)
H3040.6014970.0923370.4742670.149*
C3130.4691 (7)0.4511 (14)0.4101 (7)0.179 (9)
H3130.4801840.4502920.3839900.215*
C3150.6311 (5)0.2673 (10)0.3878 (7)0.135 (6)
H3150.6413870.2314460.4129910.161*
C3120.4346 (7)0.5067 (14)0.4135 (7)0.175 (9)
H3120.4229470.5407490.3881520.210*
C3140.6506 (6)0.2854 (15)0.3540 (6)0.152 (7)
H3140.6736900.2507410.3548910.182*
I3040.38560 (8)0.73926 (13)0.41475 (13)0.215 (2)0.7451
Zn320.37086 (10)0.5934 (2)0.44663 (13)0.1331 (18)0.7451
I3030.34732 (8)0.5757 (3)0.52023 (10)0.215 (2)0.7451
N3050.4194 (4)0.5124 (7)0.4484 (5)0.120 (4)
I3050.74880 (12)0.28024 (18)0.3164 (2)0.210 (2)0.5539
Zn330.6848 (2)0.3553 (3)0.2841 (3)0.184 (4)0.5539
I3060.6469 (2)0.3147 (3)0.2073 (2)0.274 (3)0.5539
I5050.7598 (6)0.2988 (14)0.3530 (6)0.080*0.0412
I5060.6466 (5)0.2869 (12)0.2392 (6)0.080*0.0412
Zn530.6844 (13)0.352 (3)0.3112 (13)0.080*0.0412
C3180.6096 (5)0.3814 (12)0.3190 (7)0.139 (6)
H3180.6016840.4197380.2941090.167*
Zn410.5823 (3)0.1207 (5)0.5932 (4)0.124 (7)0.2858
I4020.5269 (2)0.1579 (4)0.6301 (2)0.201 (5)0.2858
I4010.6250 (4)0.2281 (6)0.5585 (4)0.173 (6)0.2858
I5010.6180 (9)0.2299 (12)0.5720 (8)0.266 (13)0.1925
I5020.5201 (4)0.1444 (5)0.63446 (12)0.113 (4)0.1925
Zn510.5827 (7)0.1190 (10)0.5964 (8)0.226 (17)0.1925
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
I3020.0989 (17)0.0793 (19)0.203 (4)0.0293 (12)0.0383 (18)0.0098 (16)
I3010.1063 (14)0.0435 (11)0.1150 (18)0.0064 (8)0.0119 (15)0.0098 (10)
I4040.194 (7)0.050 (3)0.339 (12)0.028 (3)0.072 (7)0.019 (4)
I4030.111 (4)0.141 (5)0.457 (17)0.014 (4)0.128 (8)0.056 (7)
I4050.134 (3)0.0424 (10)0.158 (2)0.0180 (12)0.0193 (16)0.0159 (10)
I4060.177 (3)0.0420 (9)0.1023 (13)0.0129 (10)0.0076 (15)0.0083 (8)
Zn310.096 (4)0.053 (3)0.0680 (19)0.012 (2)0.043 (3)0.0088 (19)
Zn420.107 (8)0.052 (5)0.44 (3)0.011 (4)0.114 (12)0.017 (8)
Zn430.111 (3)0.037 (2)0.106 (3)0.0095 (19)0.006 (2)0.0057 (18)
N3030.090 (5)0.051 (4)0.110 (6)0.008 (4)0.035 (4)0.005 (4)
N3020.084 (5)0.062 (5)0.103 (6)0.001 (4)0.022 (5)0.013 (4)
N3080.083 (5)0.035 (3)0.144 (7)0.011 (3)0.032 (5)0.010 (4)
N3010.072 (5)0.081 (6)0.124 (7)0.004 (4)0.004 (5)0.017 (5)
N3100.106 (6)0.046 (4)0.127 (7)0.019 (4)0.045 (5)0.011 (4)
N3090.098 (6)0.033 (3)0.142 (8)0.015 (3)0.043 (5)0.002 (4)
N3070.109 (6)0.044 (4)0.122 (7)0.023 (4)0.026 (5)0.005 (4)
N3040.092 (6)0.055 (4)0.104 (6)0.003 (4)0.018 (5)0.007 (4)
N3110.107 (6)0.048 (4)0.148 (8)0.020 (4)0.066 (6)0.027 (5)
C3090.095 (7)0.032 (4)0.114 (8)0.004 (4)0.021 (6)0.001 (4)
N3060.147 (10)0.039 (5)0.203 (13)0.030 (6)0.029 (9)0.005 (6)
C3030.101 (7)0.061 (5)0.085 (6)0.019 (5)0.032 (6)0.002 (5)
C3080.083 (6)0.042 (4)0.115 (8)0.012 (4)0.019 (5)0.005 (4)
C3260.092 (6)0.039 (4)0.108 (7)0.023 (4)0.029 (5)0.007 (4)
C3340.081 (6)0.049 (5)0.132 (9)0.019 (4)0.021 (6)0.000 (5)
C3240.101 (7)0.028 (4)0.143 (9)0.011 (4)0.029 (6)0.006 (5)
C3270.085 (6)0.042 (4)0.109 (7)0.017 (4)0.034 (5)0.009 (4)
C3070.087 (6)0.045 (5)0.110 (8)0.007 (4)0.028 (6)0.002 (5)
C3250.102 (7)0.029 (4)0.136 (9)0.014 (4)0.031 (6)0.005 (4)
C3020.075 (6)0.050 (5)0.113 (8)0.001 (4)0.017 (6)0.006 (5)
C3010.087 (6)0.085 (7)0.086 (6)0.005 (5)0.030 (5)0.009 (5)
N00W0.162 (11)0.042 (4)0.181 (12)0.002 (5)0.065 (9)0.007 (6)
C3210.104 (7)0.032 (4)0.144 (9)0.005 (4)0.029 (7)0.004 (5)
C3060.097 (8)0.045 (5)0.130 (9)0.004 (5)0.031 (7)0.001 (5)
C3160.094 (7)0.066 (6)0.112 (8)0.007 (5)0.012 (6)0.001 (6)
C3110.080 (6)0.081 (7)0.121 (9)0.005 (5)0.015 (6)0.010 (6)
C3360.108 (8)0.043 (5)0.176 (12)0.004 (5)0.049 (8)0.007 (6)
C3100.091 (7)0.075 (7)0.126 (10)0.026 (5)0.038 (7)0.007 (6)
C3300.114 (8)0.046 (5)0.125 (9)0.008 (5)0.044 (7)0.002 (5)
C3330.139 (9)0.030 (4)0.161 (11)0.015 (5)0.084 (8)0.014 (5)
C3350.121 (9)0.030 (4)0.170 (11)0.008 (4)0.064 (8)0.009 (5)
C3310.104 (7)0.043 (4)0.133 (9)0.007 (4)0.055 (7)0.003 (5)
C3320.137 (10)0.065 (6)0.134 (10)0.023 (6)0.063 (8)0.009 (6)
C3190.135 (12)0.048 (6)0.25 (2)0.003 (7)0.007 (12)0.003 (9)
C3290.181 (14)0.060 (7)0.198 (15)0.008 (7)0.133 (13)0.007 (8)
C3230.108 (10)0.061 (7)0.222 (17)0.035 (7)0.024 (10)0.009 (9)
C3220.122 (9)0.031 (4)0.199 (14)0.007 (5)0.048 (9)0.022 (6)
C3200.113 (9)0.062 (6)0.161 (12)0.003 (6)0.017 (8)0.002 (7)
C3280.174 (13)0.052 (6)0.164 (12)0.008 (7)0.099 (11)0.005 (7)
C3050.090 (8)0.073 (7)0.200 (15)0.029 (6)0.027 (9)0.025 (8)
C3170.105 (10)0.119 (12)0.211 (18)0.004 (9)0.033 (11)0.029 (12)
C3040.112 (9)0.094 (9)0.168 (13)0.030 (7)0.030 (9)0.042 (9)
C3130.207 (19)0.154 (16)0.184 (17)0.114 (15)0.057 (15)0.092 (14)
C3150.122 (11)0.100 (10)0.189 (17)0.026 (8)0.047 (12)0.021 (10)
C3120.193 (19)0.165 (18)0.149 (15)0.120 (16)0.007 (13)0.039 (13)
C3140.150 (15)0.175 (19)0.132 (13)0.034 (13)0.030 (12)0.034 (13)
I3040.191 (2)0.0490 (9)0.316 (3)0.0030 (10)0.164 (3)0.0193 (12)
Zn320.108 (2)0.0679 (18)0.177 (3)0.0308 (15)0.087 (2)0.0474 (16)
I3030.1244 (17)0.297 (4)0.1893 (19)0.0583 (18)0.0518 (15)0.153 (2)
N3050.112 (8)0.068 (6)0.154 (10)0.020 (5)0.041 (7)0.001 (6)
I3050.189 (4)0.0581 (15)0.427 (7)0.0571 (19)0.167 (4)0.081 (3)
Zn330.218 (7)0.0233 (15)0.347 (13)0.005 (3)0.146 (8)0.009 (4)
I3060.389 (8)0.134 (3)0.364 (7)0.136 (4)0.231 (6)0.118 (4)
C3180.111 (10)0.107 (11)0.205 (18)0.003 (9)0.044 (11)0.036 (11)
Zn410.096 (7)0.036 (5)0.245 (15)0.014 (4)0.047 (7)0.032 (5)
I4020.198 (6)0.098 (3)0.220 (7)0.067 (3)0.171 (5)0.063 (4)
I4010.234 (11)0.045 (3)0.173 (6)0.031 (5)0.121 (6)0.007 (3)
I5010.31 (2)0.091 (8)0.34 (2)0.079 (10)0.078 (18)0.100 (11)
I5020.202 (11)0.097 (5)0.0257 (13)0.070 (5)0.014 (3)0.007 (2)
Zn510.27 (2)0.038 (7)0.26 (2)0.019 (8)0.226 (19)0.032 (8)
Geometric parameters (Å, º) top
I302—Zn312.490 (7)N00W—C3141.30 (2)
I301—Zn312.569 (7)N00W—Zn332.003 (14)
I404—Zn422.528 (12)N00W—Zn531.51 (4)
I403—Zn422.508 (15)N00W—C3181.304 (19)
I405—Zn432.509 (7)C321—C3221.407 (14)
I406—Zn432.525 (6)C321—C3201.381 (17)
Zn31—N3012.094 (10)C316—C3171.36 (2)
Zn31—N310i2.112 (10)C316—C3151.446 (19)
Zn42—N311ii1.967 (16)C311—H3110.9500
Zn42—N3052.049 (15)C311—C3101.396 (17)
Zn43—N3062.141 (10)C311—N3051.294 (16)
Zn43—N00W2.022 (14)C336—H3360.9500
N303—C3071.353 (14)C336—C3351.340 (15)
N303—C3061.338 (16)C310—H3100.9500
N302—C3081.341 (13)C330—H3300.9500
N302—C3061.343 (17)C330—C3311.364 (14)
N308—C3241.337 (13)C333—H3330.9500
N308—C3251.381 (12)C333—C3321.385 (15)
N301—C3011.342 (16)C335—H3350.9500
N301—C3051.252 (18)C331—H3310.9500
N301—Zn412.089 (13)C332—H3320.9500
N301—Zn512.132 (18)C319—H3190.9500
N310—C3301.309 (13)C319—C3201.372 (18)
N310—C3291.298 (16)C329—H3290.9500
N310—Zn41iii2.058 (14)C329—C3281.384 (16)
N309—C3261.359 (12)C323—H3230.9500
N309—C3251.303 (12)C323—C3221.394 (17)
N307—C3261.308 (13)C322—H3220.9500
N307—C3241.317 (13)C320—H3200.9500
N304—C3081.325 (14)C328—H3280.9500
N304—C3071.305 (15)C305—H3050.9500
N311—C3361.331 (15)C305—C3041.509 (19)
N311—C3321.315 (16)C317—H3170.9500
N311—Zn32iv2.071 (8)C317—C3181.44 (2)
C309—C3071.451 (16)C304—H3040.9500
C309—C3101.338 (18)C313—H3130.9500
C309—C3131.379 (18)C313—C3121.47 (2)
N306—C3191.27 (2)C315—H3150.9500
N306—C3231.33 (2)C315—C3141.36 (2)
N306—Zn332.133 (10)C312—H3120.9500
N306—Zn532.41 (5)C312—N3051.28 (2)
C303—C3021.346 (17)C314—H3140.9500
C303—C3061.507 (16)I304—Zn322.490 (5)
C303—C3041.324 (17)Zn32—I3032.551 (6)
C308—C3161.507 (18)Zn32—N3052.064 (12)
C326—C3341.437 (14)I305—Zn332.504 (8)
C334—C3331.387 (14)Zn33—I3062.527 (10)
C334—C3351.421 (14)I505—Zn532.78 (5)
C324—C3211.489 (12)I506—Zn532.52 (5)
C327—C3251.493 (13)C318—H3180.9500
C327—C3311.372 (14)Zn41—I4022.466 (11)
C327—C3281.371 (14)Zn41—I4012.555 (12)
C302—H3020.9500I501—Zn512.28 (3)
C302—C3011.378 (15)I502—Zn512.68 (3)
C301—H3010.9500
I302—Zn31—I301126.6 (3)N305—C311—C310122.7 (15)
N301—Zn31—I302108.4 (4)N311—C336—H336117.8
N301—Zn31—I301106.7 (4)N311—C336—C335124.3 (10)
N301—Zn31—N310i96.7 (4)C335—C336—H336117.8
N310i—Zn31—I302104.8 (4)C309—C310—C311121.7 (12)
N310i—Zn31—I301109.7 (4)C309—C310—H310119.1
I403—Zn42—I404126.1 (6)C311—C310—H310119.1
N311ii—Zn42—I404115.8 (8)N310—C330—H330117.4
N311ii—Zn42—I40397.6 (6)N310—C330—C331125.1 (9)
N311ii—Zn42—N305105.0 (6)C331—C330—H330117.4
N305—Zn42—I404112.5 (7)C334—C333—H333119.5
N305—Zn42—I40396.5 (8)C332—C333—C334121.1 (9)
I405—Zn43—I406121.2 (3)C332—C333—H333119.5
N306—Zn43—I405108.0 (5)C334—C335—H335120.2
N306—Zn43—I406109.0 (5)C336—C335—C334119.7 (10)
N00W—Zn43—I405101.8 (4)C336—C335—H335120.2
N00W—Zn43—I406114.0 (6)C327—C331—H331121.4
N00W—Zn43—N306100.9 (5)C330—C331—C327117.1 (9)
C306—N303—C307114.3 (12)C330—C331—H331121.4
C308—N302—C306114.4 (10)N311—C332—C333121.8 (10)
C324—N308—C325113.1 (8)N311—C332—H332119.1
C301—N301—Zn31121.4 (9)C333—C332—H332119.1
C301—N301—Zn41123.9 (9)N306—C319—H319119.1
C301—N301—Zn51122.4 (12)N306—C319—C320121.7 (15)
C305—N301—Zn31116.5 (8)C320—C319—H319119.1
C305—N301—C301121.8 (10)N310—C329—H329118.3
C305—N301—Zn41113.9 (8)N310—C329—C328123.3 (10)
C305—N301—Zn51115.1 (12)C328—C329—H329118.3
C330—N310—Zn31iii122.8 (7)N306—C323—H323120.3
C330—N310—Zn41iii122.2 (7)N306—C323—C322119.4 (13)
C329—N310—Zn31iii119.0 (7)C322—C323—H323120.3
C329—N310—C330117.2 (9)C321—C322—H322120.5
C329—N310—Zn41iii120.0 (7)C323—C322—C321118.9 (12)
C325—N309—C326116.1 (8)C323—C322—H322120.5
C326—N307—C324116.9 (8)C321—C320—H320120.0
C307—N304—C308114.8 (9)C319—C320—C321119.9 (13)
Zn42iv—N311—Zn32iv11.1 (5)C319—C320—H320120.0
C336—N311—Zn42iv116.6 (8)C327—C328—C329118.0 (10)
C336—N311—Zn32iv123.7 (7)C327—C328—H328121.0
C332—N311—Zn42iv125.4 (8)C329—C328—H328121.0
C332—N311—C336117.9 (9)N301—C305—H305119.7
C332—N311—Zn32iv118.1 (7)N301—C305—C304120.5 (11)
C310—C309—C307124.5 (10)C304—C305—H305119.7
C310—C309—C313117.6 (12)C316—C317—H317123.7
C313—C309—C307117.8 (14)C316—C317—C318112.7 (15)
C319—N306—Zn43110.3 (10)C318—C317—H317123.7
C319—N306—C323122.5 (11)C303—C304—C305115.4 (14)
C319—N306—Zn33126.7 (11)C303—C304—H304122.3
C319—N306—Zn53135.3 (15)C305—C304—H304122.3
C323—N306—Zn43126.9 (10)C309—C313—H313122.2
C323—N306—Zn33110.5 (10)C309—C313—C312115.6 (17)
C323—N306—Zn5397.3 (14)C312—C313—H313122.2
C302—C303—C306121.4 (11)C316—C315—H315124.4
C304—C303—C302121.9 (11)C314—C315—C316111.3 (16)
C304—C303—C306115.9 (14)C314—C315—H315124.4
N302—C308—C316115.2 (10)C313—C312—H312117.7
N304—C308—N302125.9 (12)N305—C312—C313124.5 (15)
N304—C308—C316118.9 (9)N305—C312—H312117.7
N309—C326—C334117.2 (8)N00W—C314—C315132.0 (19)
N307—C326—N309123.4 (9)N00W—C314—H314114.0
N307—C326—C334119.3 (8)C315—C314—H314114.0
C333—C334—C326123.9 (9)N311ii—Zn32—I304107.0 (3)
C333—C334—C335114.8 (9)N311ii—Zn32—I303106.6 (4)
C335—C334—C326121.1 (9)I304—Zn32—I303124.15 (19)
N308—C324—C321112.9 (8)N305—Zn32—N311ii100.8 (4)
N307—C324—N308125.2 (8)N305—Zn32—I304107.5 (5)
N307—C324—C321121.8 (9)N305—Zn32—I303108.3 (5)
C331—C327—C325120.9 (8)C311—N305—Zn42134.9 (14)
C328—C327—C325119.6 (9)C311—N305—Zn32123.7 (13)
C328—C327—C331118.8 (9)C312—N305—Zn42107.6 (10)
N303—C307—C309115.0 (12)C312—N305—C311117.5 (13)
N304—C307—N303126.0 (10)C312—N305—Zn32118.8 (10)
N304—C307—C309118.9 (10)N306—Zn33—I305115.3 (5)
N308—C325—C327116.2 (8)N306—Zn33—I306100.7 (5)
N309—C325—N308124.2 (9)N00W—Zn33—N306101.8 (5)
N309—C325—C327118.9 (8)N00W—Zn33—I305113.8 (6)
C303—C302—H302120.2N00W—Zn33—I306101.6 (5)
C303—C302—C301119.6 (11)I305—Zn33—I306120.9 (3)
C301—C302—H302120.2N306—Zn53—I505109.4 (17)
N301—C301—C302120.2 (12)N306—Zn53—I50692.4 (14)
N301—C301—H301119.9N00W—Zn53—N306108 (2)
C302—C301—H301119.9N00W—Zn53—I505135 (2)
C314—N00W—Zn43131.0 (13)N00W—Zn53—I50677.8 (19)
C314—N00W—Zn33117.3 (13)I506—Zn53—I505124.6 (18)
C314—N00W—Zn53100 (2)N00W—C318—C317128.5 (17)
C314—N00W—C318111.7 (15)N00W—C318—H318115.8
C318—N00W—Zn43116.5 (12)C317—C318—H318115.8
C318—N00W—Zn33130.9 (12)N301—Zn41—I402108.4 (5)
C318—N00W—Zn53144 (2)N301—Zn41—I401108.1 (6)
C322—C321—C324119.3 (9)N310i—Zn41—N30198.6 (5)
C320—C321—C324122.9 (10)N310i—Zn41—I402104.4 (6)
C320—C321—C322117.0 (9)N310i—Zn41—I401105.9 (6)
N303—C306—N302124.5 (10)I402—Zn41—I401127.6 (5)
N303—C306—C303117.5 (13)N301—Zn51—I501113.5 (14)
N302—C306—C303118.0 (11)N301—Zn51—I502104.4 (10)
C317—C316—C308116.8 (12)N310i—Zn51—N30199.5 (8)
C317—C316—C315121.9 (14)N310i—Zn51—I501106.3 (13)
C315—C316—C308119.7 (12)N310i—Zn51—I502105.4 (12)
C310—C311—H311118.7I501—Zn51—I502124.6 (11)
N305—C311—H311118.7
Zn31—N301—C301—C302170.0 (7)C306—N303—C307—C309173.6 (8)
Zn31—N301—C305—C304169.1 (12)C306—N302—C308—N3040.7 (14)
Zn31iii—N310—C330—C331169.4 (12)C306—N302—C308—C316177.5 (8)
Zn31iii—N310—C329—C328172.1 (18)C306—C303—C302—C301175.9 (9)
Zn42iv—N311—C336—C335177.6 (14)C306—C303—C304—C305177.2 (12)
Zn42iv—N311—C332—C333171.6 (13)C316—C317—C318—N00W10 (3)
Zn43—N306—C319—C320176.4 (16)C316—C315—C314—N00W11 (3)
Zn43—N306—C323—C322179.9 (12)C336—N311—C332—C3335 (2)
Zn43—N00W—C314—C315174.6 (18)C310—C309—C307—N30318.8 (14)
Zn43—N00W—C318—C317175.5 (16)C310—C309—C307—N304165.0 (10)
N302—C308—C316—C317170.9 (13)C310—C309—C313—C3122 (3)
N302—C308—C316—C31523.4 (15)C310—C311—N305—Zn42174.5 (11)
N308—C324—C321—C322171.7 (14)C310—C311—N305—C3123 (2)
N308—C324—C321—C3202 (2)C310—C311—N305—Zn32174.4 (9)
N301—C305—C304—C3037 (2)C330—N310—C329—C3284 (3)
N310—C330—C331—C3272 (2)C333—C334—C335—C3360 (2)
N310—C329—C328—C3277 (3)C335—C334—C333—C3325 (2)
N309—C326—C334—C333179.8 (14)C331—C327—C325—N308178.3 (12)
N309—C326—C334—C3354.4 (19)C331—C327—C325—N3097 (2)
N307—C326—C334—C3335 (2)C331—C327—C328—C3297 (3)
N307—C326—C334—C335179.6 (13)C332—N311—C336—C3351 (3)
N307—C324—C321—C32212 (2)C319—N306—C323—C3227 (3)
N307—C324—C321—C320178.3 (14)C329—N310—C330—C3311 (2)
N304—C308—C316—C3177.5 (16)C323—N306—C319—C3202 (3)
N304—C308—C316—C315158.2 (12)C322—C321—C320—C3192 (3)
N311—C336—C335—C3344 (3)C320—C321—C322—C3237 (2)
C309—C313—C312—N3052 (4)C328—C327—C325—N30811 (2)
N306—C319—C320—C3210 (3)C328—C327—C325—N309177.8 (15)
N306—C323—C322—C3219 (3)C328—C327—C331—C3305 (2)
C303—C302—C301—N3014.3 (15)C305—N301—C301—C3023.9 (18)
C308—N302—C306—N3034.9 (14)C317—C316—C315—C31415 (2)
C308—N302—C306—C303174.2 (8)C304—C303—C302—C3016.5 (17)
C308—N304—C307—N3031.2 (14)C304—C303—C306—N303171.2 (12)
C308—N304—C307—C309177.0 (8)C304—C303—C306—N3029.6 (16)
C308—C316—C317—C318179.7 (13)C313—C309—C307—N303156.3 (15)
C308—C316—C315—C314179.8 (14)C313—C309—C307—N30420.0 (18)
C326—N309—C325—N3088 (2)C313—C309—C310—C3117 (2)
C326—N309—C325—C327177.6 (11)C313—C312—N305—Zn42180 (2)
C326—N307—C324—N3088 (2)C313—C312—N305—C3112 (3)
C326—N307—C324—C321176.4 (12)C313—C312—N305—Zn32179.5 (19)
C326—C334—C333—C332179.4 (15)C315—C316—C317—C31815 (2)
C326—C334—C335—C336175.4 (14)C314—N00W—Zn53—N306153.2 (17)
C334—C333—C332—N3118 (3)C314—N00W—Zn53—I5059 (4)
C324—N308—C325—N30911.3 (19)C314—N00W—Zn53—I506118.2 (14)
C324—N308—C325—C327178.4 (11)C314—N00W—C318—C3175 (3)
C324—N307—C326—N3093.3 (19)Zn32iv—N311—C336—C335172.6 (13)
C324—N307—C326—C334178.2 (12)Zn32iv—N311—C332—C333178.6 (13)
C324—C321—C322—C323176.5 (15)N305—C311—C310—C3097.8 (19)
C324—C321—C320—C319171.8 (16)Zn33—N306—C319—C320175.6 (14)
C307—N303—C306—N3025.6 (14)Zn33—N306—C323—C322178.9 (13)
C307—N303—C306—C303173.5 (8)Zn33—N00W—C314—C315172 (2)
C307—N304—C308—N3022.1 (14)Zn33—N00W—C318—C317172.6 (14)
C307—N304—C308—C316179.7 (9)Zn53—N306—C319—C320152 (2)
C307—C309—C310—C311178.0 (10)Zn53—N306—C323—C322165.7 (17)
C307—C309—C313—C312177.5 (17)Zn53—N00W—C314—C315157 (3)
C325—N308—C324—N30712 (2)Zn53—N00W—C318—C317145 (3)
C325—N308—C324—C321172.6 (12)C318—N00W—C314—C3156 (3)
C325—N309—C326—N3073.2 (19)C318—N00W—Zn53—N3062 (5)
C325—N309—C326—C334178.2 (12)C318—N00W—Zn53—I505142 (3)
C325—C327—C331—C330175.5 (13)C318—N00W—Zn53—I50690 (4)
C325—C327—C328—C329177.8 (17)Zn41—N301—C301—C302168.2 (8)
C302—C303—C306—N3031.2 (14)Zn41—N301—C305—C304167.7 (13)
C302—C303—C306—N302179.6 (9)Zn41iii—N310—C330—C331172.3 (12)
C302—C303—C304—C3057 (2)Zn41iii—N310—C329—C328174.8 (18)
C301—N301—C305—C3045 (2)Zn51—N301—C301—C302165.9 (9)
C306—N303—C307—N3042.4 (14)Zn51—N301—C305—C304165.5 (13)
Symmetry codes: (i) x, y+1, z+1/2; (ii) x1/2, y1/2, z; (iii) x, y+1, z1/2; (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 = 4972.58Dx = 1.374 Mg m3
Monoclinic, C2/cCu Kα radiation, λ = 1.54184 Å
a = 78.142 (4) ÅCell parameters from 12474 reflections
b = 14.9754 (2) Åθ = 2.3–66.9°
c = 41.6691 (13) ŵ = 19.43 mm1
β = 99.702 (4)°T = 100 K
V = 48064 (3) Å3Block, light yellow
Z = 80.29 × 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 HF28784 reflections with I > 2σ(I)
Varimax focusing mirrors monochromatorRint = 0.066
Detector resolution: 10 pixels mm-1θmax = 68.3°, θmin = 2.3°
profile data from ω–scansh = 9493
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 = 1217
Tmin = 0.080, Tmax = 0.389l = 4850
158843 measured reflections
Refinement top
Refinement on F2Primary atom site location: dual
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.140H-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 reflectionsΔρmax = 1.50 e Å3
2102 parametersΔρmin = 1.37 e Å3
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
xyzUiso*/UeqOcc. (<1)
I3080.39758 (6)0.9759 (3)0.59056 (8)0.0712 (11)0.716 (16)
I3120.41432 (8)0.9979 (4)0.24327 (14)0.0594 (11)0.5005
I3150.54919 (9)1.3899 (4)0.21485 (16)0.0953 (19)0.71 (3)
I3160.60210 (6)1.4682 (4)0.26664 (13)0.0873 (16)0.71 (3)
I3070.39321 (6)0.8930 (2)0.48735 (7)0.0886 (13)0.716 (16)
I3090.37987 (13)0.0941 (6)0.39851 (15)0.123 (4)0.4705
I3100.43498 (15)0.0037 (5)0.43323 (14)0.143 (5)0.4705
I3140.55936 (8)0.5359 (2)0.34074 (16)0.0785 (10)0.6224
I3110.36481 (11)0.8442 (7)0.24351 (16)0.082 (2)0.5005
I3130.55945 (5)0.5334 (2)0.44638 (7)0.0728 (8)0.6224
I3060.24711 (12)0.5212 (5)0.3960 (2)0.0970 (19)0.5776
I3180.58018 (8)1.4930 (3)0.55414 (13)0.0982 (14)0.59
I3040.23039 (7)1.4911 (3)0.25059 (11)0.0750 (14)0.610 (18)
I3030.22866 (10)1.4153 (4)0.14724 (11)0.0923 (15)0.610 (18)
I3170.53285 (6)1.3347 (5)0.56628 (15)0.107 (2)0.59
I3050.19763 (9)0.6625 (7)0.4050 (3)0.0912 (18)0.5776
I3010.21740 (6)0.6068 (3)0.05814 (12)0.0938 (10)0.664 (3)
I3020.27208 (9)0.5188 (3)0.09984 (10)0.1043 (13)0.664 (3)
Zn380.57892 (10)1.3530 (5)0.24597 (17)0.0678 (16)0.71 (3)
Zn390.56386 (8)1.3476 (4)0.55610 (16)0.065 (2)0.59
Zn360.39640 (11)0.8554 (7)0.2397 (3)0.057 (3)0.5005
Zn350.41074 (12)0.1194 (5)0.4245 (2)0.069 (5)0.4705
Zn330.22849 (9)0.6606 (5)0.39531 (18)0.064 (3)0.5776
Zn340.38437 (8)0.8766 (4)0.54196 (16)0.0795 (12)0.716 (16)
Zn370.54796 (10)0.5942 (4)0.39068 (13)0.0566 (13)0.6224
Zn320.21862 (14)1.3953 (4)0.20155 (17)0.0624 (19)0.610 (18)
Zn310.24795 (14)0.6325 (7)0.08630 (19)0.0702 (18)0.664 (3)
N3320.6024 (2)1.0219 (9)0.6659 (3)0.061 (4)
N3210.4318 (3)0.5137 (8)0.3469 (3)0.069 (5)
N3150.3950 (3)0.4279 (8)0.6018 (3)0.070 (5)
N3270.5580 (2)1.0570 (8)0.3658 (3)0.058 (4)
N3280.5641 (2)1.1882 (8)0.3981 (3)0.058 (4)
N3360.5896 (3)0.7425 (9)0.7219 (4)0.066 (4)
N3260.5566 (2)1.0557 (8)0.4227 (3)0.057 (4)
N3200.4597 (3)0.4630 (10)0.3718 (4)0.070 (5)
N3020.2327 (2)0.8069 (8)0.2361 (3)0.060 (4)
N3030.2277 (2)0.9323 (8)0.2022 (3)0.056 (4)
N3190.4207 (3)0.2225 (10)0.4001 (4)0.068 (4)
C3980.6136 (3)0.9643 (9)0.6838 (3)0.050 (4)
N3310.5791 (3)1.2638 (9)0.5896 (3)0.071 (5)
N3340.6306 (2)0.9723 (9)0.6905 (3)0.057 (4)
N3290.5738 (3)1.2857 (8)0.2870 (3)0.073 (5)
N3300.5643 (3)1.2806 (9)0.5134 (3)0.074 (5)
N3250.5502 (3)0.7330 (10)0.3899 (4)0.077 (5)
N3130.3874 (3)0.7402 (11)0.5548 (5)0.074 (5)
N3090.2687 (3)0.9760 (11)0.5088 (4)0.080 (5)
N3160.4019 (3)0.2893 (9)0.5799 (4)0.079 (6)
N3050.2202 (2)1.2601 (10)0.2141 (5)0.071 (4)
C3960.6107 (3)1.0891 (11)0.6536 (4)0.053 (4)
N3330.6276 (3)1.1019 (9)0.6580 (4)0.068 (5)
N3220.4578 (3)0.5955 (10)0.3419 (4)0.075 (5)
N3040.2242 (2)0.9431 (9)0.2587 (4)0.067 (4)
N3010.2459 (3)0.7031 (9)0.1297 (4)0.085 (6)
N3140.3957 (3)0.4162 (10)0.5453 (4)0.080 (6)
N3230.4093 (3)0.7666 (11)0.2733 (5)0.083 (5)
C3630.4293 (3)0.6477 (10)0.3149 (4)0.062 (5)
N3070.2426 (3)0.7468 (10)0.4287 (4)0.071 (5)
N3120.3584 (3)0.8943 (11)0.5376 (5)0.091 (6)
C3780.5557 (3)1.0178 (10)0.3935 (4)0.059 (5)
N3080.2934 (3)0.8899 (11)0.4987 (4)0.077 (5)
C3570.4352 (4)0.3747 (12)0.3750 (5)0.073 (6)
N3180.4097 (3)0.1873 (9)0.4678 (4)0.085 (6)
N3110.2604 (4)1.2618 (12)0.5642 (5)0.090 (7)
C4060.6053 (3)0.8846 (11)0.6954 (3)0.057 (5)
C3390.3914 (3)0.5593 (10)0.5666 (4)0.063 (5)
C4050.5887 (3)0.8612 (11)0.6854 (5)0.066 (5)
H4050.5820090.8951560.6685370.079*
C3600.4429 (3)0.4555 (11)0.3649 (4)0.066 (5)
C3440.4002 (3)0.3300 (10)0.5517 (5)0.064 (5)
N3060.2293 (3)0.7250 (10)0.3520 (4)0.074 (5)
C3060.2321 (3)0.8464 (9)0.2092 (4)0.059 (5)
C3850.5721 (4)1.2792 (12)0.3432 (4)0.087 (8)
H3850.5732561.3091330.3636030.104*
N3170.3988 (3)0.2132 (10)0.6965 (4)0.079 (5)
C3900.5688 (3)1.3172 (12)0.4874 (4)0.070 (6)
H3900.5728821.3770950.4892420.084*
C3610.4401 (3)0.5838 (10)0.3353 (4)0.064 (5)
N3100.2972 (3)1.0198 (9)0.5310 (4)0.074 (5)
N3350.6921 (3)1.0850 (11)0.6978 (5)0.086 (5)
C3420.3938 (3)0.4612 (11)0.5720 (5)0.071 (6)
C3750.5533 (3)0.9181 (10)0.3915 (4)0.058 (5)
C4040.5808 (3)0.7913 (10)0.6982 (4)0.065 (5)
H4040.5689590.7777140.6899970.078*
C3030.2370 (3)0.7962 (10)0.1822 (4)0.061 (5)
C3080.2284 (3)0.8573 (12)0.2609 (4)0.065 (5)
C3240.2759 (3)0.9086 (13)0.4942 (4)0.069 (6)
C3880.5613 (3)1.1899 (9)0.4548 (4)0.063 (5)
N3240.5213 (3)0.5753 (9)0.3814 (5)0.076 (5)
C3250.2803 (3)1.0302 (12)0.5262 (5)0.066 (5)
C3950.5726 (3)1.2218 (12)0.6122 (5)0.074 (6)
H3950.5607151.2302500.6138380.089*
C3840.5761 (4)1.3236 (12)0.3169 (5)0.078 (7)
H3840.5806351.3825010.3196630.094*
C3070.2242 (3)0.9770 (11)0.2284 (4)0.067 (6)
C3470.3959 (4)0.2995 (12)0.6921 (4)0.085 (8)
H3470.3936980.3334340.7102810.102*
C3940.5828 (3)1.1643 (11)0.6342 (4)0.066 (6)
H3940.5778951.1335220.6503780.080*
C3810.5664 (3)1.1930 (9)0.3411 (4)0.059 (5)
C3730.5480 (3)0.7804 (10)0.3637 (4)0.071 (6)
H3730.5448010.7494950.3437150.086*
C3160.2280 (3)0.8120 (11)0.2927 (5)0.069 (6)
C3490.4028 (3)0.2061 (11)0.6411 (5)0.073 (6)
H3490.4051380.1700790.6235890.088*
C3040.2415 (4)0.7070 (12)0.1851 (6)0.083 (7)
H3040.2415090.6761130.2050050.100*
C3400.3886 (3)0.5928 (11)0.5361 (6)0.083 (7)
H3400.3882620.5528930.5182440.100*
C3480.4030 (3)0.1695 (13)0.6703 (5)0.077 (6)
H3480.4061790.1084310.6729210.093*
C3520.4037 (3)0.2793 (11)0.5217 (4)0.075 (7)
C3550.4112 (3)0.2833 (11)0.3819 (5)0.074 (6)
H3550.3989760.2752010.3774410.089*
C3930.5994 (3)1.1533 (10)0.6322 (4)0.061 (5)
C3650.4023 (4)0.6995 (12)0.2861 (4)0.087 (8)
H3650.3901170.6914200.2810260.104*
C3800.5610 (3)1.1425 (9)0.4233 (4)0.061 (5)
C3090.2226 (3)1.0755 (11)0.2239 (4)0.068 (6)
C3170.2234 (3)0.8563 (12)0.3190 (4)0.077 (7)
H3170.2199550.9171590.3172310.092*
O3A0.4586 (3)0.9277 (12)0.3088 (5)0.079 (5)0.7152
C3450.3991 (3)0.2993 (11)0.6359 (4)0.075 (7)
C3210.2646 (3)0.8513 (12)0.4721 (5)0.066 (5)
C3560.4182 (4)0.3586 (13)0.3687 (4)0.074 (6)
H3560.4106780.3984800.3552860.089*
C3790.5622 (3)1.1457 (10)0.3693 (4)0.063 (5)
C3270.2737 (4)1.1122 (14)0.5378 (6)0.088 (8)
C3050.2461 (3)0.6629 (13)0.1582 (5)0.075 (6)
H3050.2495550.6019960.1603390.090*
C3540.4085 (3)0.1434 (12)0.4948 (4)0.074 (6)
H3540.4094540.0801750.4948750.088*
C3760.5547 (3)0.8687 (10)0.4194 (4)0.068 (6)
H3760.5565970.8971600.4400710.082*
C3280.2575 (4)1.1389 (13)0.5298 (4)0.082 (7)
H3280.2500811.1044020.5140870.098*
O1A0.5051 (2)0.7555 (12)0.2999 (5)0.076 (6)0.7152
H1A0.5062910.7376320.3192320.114*0.7152
C3020.2377 (4)0.8376 (11)0.1531 (4)0.090 (9)
H3020.2351030.8995000.1506060.109*
C3410.3861 (4)0.6854 (11)0.5296 (5)0.093 (9)
H3410.3835660.7071970.5079060.111*
O2A0.4773 (3)0.9686 (11)0.2086 (5)0.088 (6)0.7152
C3660.4261 (4)0.7810 (12)0.2841 (6)0.084 (7)
H3660.4310630.8338260.2769510.101*
C3700.4858 (3)0.5492 (13)0.3681 (5)0.072 (5)
C3620.4662 (4)0.5333 (13)0.3592 (5)0.078 (6)
C3140.2331 (4)0.6837 (14)0.3268 (5)0.086 (7)
H3140.2362460.6224200.3292750.103*
C3260.3028 (3)0.9475 (14)0.5174 (5)0.074 (6)
C3200.2475 (3)0.8490 (14)0.4710 (5)0.077 (6)
H3200.2426080.8859860.4856800.093*
C3190.2365 (3)0.7959 (14)0.4500 (6)0.087 (7)
H3190.2244460.7950170.4509670.104*
C3340.3221 (4)0.9292 (14)0.5251 (6)0.084 (7)
C3990.6566 (3)1.0565 (13)0.6844 (5)0.073 (5)
C3460.3957 (4)0.3437 (13)0.6633 (5)0.088 (8)
H3460.3932660.4058170.6620110.106*
C3740.5500 (3)0.8729 (11)0.3620 (5)0.072 (6)
H3740.5491760.9032830.3418150.086*
C3670.4370 (3)0.7247 (12)0.3049 (6)0.076 (6)
H3670.4489080.7379020.3118450.092*
C3770.5535 (3)0.7783 (12)0.4173 (5)0.084 (7)
H3770.5550630.7453450.4370460.100*
C3370.3897 (3)0.7106 (12)0.5847 (6)0.079 (6)
H3370.3900940.7520040.6020270.095*
C3970.6370 (3)1.0442 (12)0.6774 (4)0.064 (5)
C3890.5681 (3)1.2765 (12)0.4580 (4)0.075 (7)
H3890.5720321.3057710.4403590.090*
C3430.3987 (3)0.3429 (11)0.6044 (4)0.074 (6)
C3120.2211 (3)1.2255 (13)0.2435 (6)0.081 (6)
H3120.2214791.2653080.2613080.098*
C3510.4048 (5)0.3239 (10)0.4934 (5)0.113 (12)
H3510.4036530.3870330.4920250.136*
C3830.5683 (4)1.1996 (13)0.2852 (5)0.090 (8)
H3830.5668751.1701060.2647600.108*
C3530.4059 (4)0.1872 (12)0.5238 (5)0.090 (8)
H3530.4055590.1554180.5434420.108*
C3640.4122 (4)0.6389 (13)0.3069 (4)0.076 (7)
H3640.4065750.5904520.3155400.091*
C3150.2330 (4)0.7217 (13)0.2972 (5)0.082 (7)
H3150.2363280.6882050.2798250.099*
C3110.2207 (4)1.2040 (13)0.1904 (6)0.102 (10)
H3110.2203511.2286540.1692690.122*
C3180.2241 (4)0.8121 (12)0.3474 (5)0.091 (8)
H3180.2206720.8431280.3651800.109*
C3A0.4517 (3)0.8263 (11)0.2278 (5)0.060 (6)0.7152
H3A0.4443980.8700730.2160640.071*0.7152
C3010.2421 (5)0.7885 (13)0.1270 (5)0.119 (12)
H3010.2424460.8178630.1069160.143*
C3380.3917 (4)0.6201 (12)0.5918 (5)0.094 (9)
H3380.3932720.6001840.6137060.113*
C3820.5646 (4)1.1536 (11)0.3114 (5)0.082 (7)
H3820.5607491.0934020.3089040.098*
C3100.2217 (4)1.1122 (12)0.1930 (5)0.090 (8)
H3100.2216981.0754520.1743890.107*
C4080.6064 (4)0.7600 (13)0.7319 (5)0.085 (7)
H4080.6127590.7234250.7482810.102*
C3500.4076 (5)0.2751 (13)0.4677 (4)0.119 (12)
H3500.4080440.3059330.4479180.142*
C4070.6148 (3)0.8292 (14)0.7193 (5)0.078 (6)
H4070.6268010.8393230.7265570.093*
C3870.5566 (4)1.1498 (11)0.4806 (4)0.082 (8)
H3870.5525741.0899150.4791080.099*
C3290.2502 (4)1.2129 (13)0.5424 (5)0.093 (8)
H3290.2383381.2279620.5356190.111*
C3860.5577 (4)1.1973 (12)0.5100 (5)0.090 (9)
H3860.5537161.1699670.5278800.108*
C3720.5120 (5)0.6123 (15)0.3567 (7)0.106 (9)
H3720.5177220.6493810.3432900.127*
C2A0.4485 (3)0.7362 (12)0.2209 (6)0.073 (7)0.7152
H2A0.4390250.7181850.2049000.088*0.7152
C3690.4954 (4)0.5115 (16)0.3944 (7)0.102 (9)
H3690.4899840.4751050.4085450.123*
C4A0.4655 (3)0.8534 (11)0.2514 (5)0.058 (6)0.7152
C3130.2217 (3)1.1340 (13)0.2500 (6)0.082 (6)
H3130.2214661.1119410.2712770.099*
C4030.6669 (4)1.0138 (16)0.7085 (7)0.100 (7)
H4030.6619790.9722120.7215980.120*
C3910.5954 (5)1.248 (2)0.5853 (8)0.122 (11)
H3910.5996181.2724490.5670780.146*
C3590.4371 (5)0.2371 (15)0.4045 (6)0.101 (9)
H3590.4443660.1943760.4169280.122*
C3920.6061 (4)1.1963 (16)0.6076 (6)0.106 (9)
H3920.6180781.1901330.6061000.127*
C3580.4450 (4)0.3101 (14)0.3928 (7)0.094 (8)
H3580.4573130.3154990.3970870.113*
C3350.3339 (5)0.973 (2)0.5482 (7)0.127 (12)
H3350.3299081.0202000.5603890.152*
C6A0.4734 (3)0.7000 (12)0.2618 (6)0.082 (8)0.7152
H6A0.4805030.6559000.2737450.099*0.7152
C1A0.4596 (3)0.6736 (13)0.2380 (5)0.076 (7)0.7152
H1AA0.4576780.6118300.2334650.092*0.7152
C3300.2769 (5)1.2394 (19)0.5746 (9)0.128 (13)
H3300.2838481.2738660.5909730.154*
C4020.6841 (4)1.0296 (19)0.7143 (8)0.117 (8)
H4020.6909360.9978810.7316450.140*
C4010.6824 (4)1.129 (2)0.6745 (8)0.122 (9)
H4010.6878311.1699590.6619920.146*
C3710.4940 (4)0.6015 (18)0.3481 (6)0.101 (8)
H3710.4877020.6291870.3292550.121*
C3680.5136 (4)0.5263 (16)0.4012 (7)0.099 (8)
H3680.5203710.5006340.4200360.119*
C12A0.4641 (3)0.9869 (12)0.2877 (5)0.070 (7)0.7152
C3330.3307 (5)0.863 (2)0.5082 (8)0.134 (13)
H3330.3239970.8248450.4925670.160*
C3360.3507 (4)0.953 (2)0.5541 (7)0.123 (12)
H3360.3576780.9822380.5717490.147*
C4000.6645 (4)1.1177 (19)0.6672 (7)0.115 (8)
H4000.6578061.1521220.6504710.138*
C3310.2841 (5)1.1646 (19)0.5612 (8)0.130 (13)
H3310.2959371.1497350.5680980.156*
C11A0.4658 (3)1.0791 (12)0.2935 (6)0.082 (8)0.7152
H11A0.4631381.1036310.3130470.098*0.7152
C5A0.4769 (3)0.7900 (11)0.2682 (6)0.069 (6)0.7152
C3320.3488 (4)0.853 (2)0.5149 (9)0.131 (13)
H3320.3541160.8142750.5015680.158*
C3230.2596 (5)0.750 (2)0.4278 (8)0.144 (15)
H3230.2638180.7180960.4110560.173*
C14A0.4847 (4)1.025 (2)0.1870 (9)0.096 (11)0.7152
H14A0.4880860.9886420.1695080.144*0.7152
H14B0.4949401.0550590.1989640.144*0.7152
H14C0.4761051.0694080.1776390.144*0.7152
C7A0.4680 (3)0.9509 (12)0.2588 (4)0.063 (6)0.7152
C9A0.4755 (4)1.0998 (13)0.2419 (6)0.090 (9)0.7152
H9A0.4796531.1375510.2265640.108*0.7152
C8A0.4736 (3)1.0081 (11)0.2362 (5)0.075 (7)0.7152
C3220.2712 (4)0.797 (2)0.4499 (7)0.126 (12)
H3220.2833350.7928480.4499710.151*
C13A0.4914 (3)0.8187 (16)0.2941 (7)0.085 (9)0.7152
H13A0.4960340.8763140.2877710.101*0.7152
H13B0.4867960.8283820.3146080.101*0.7152
I4160.6000 (2)1.4860 (10)0.2624 (3)0.190 (12)0.29 (3)
Zn480.5769 (3)1.3673 (13)0.2481 (4)0.0678 (16)0.29 (3)
I4150.5465 (2)1.3879 (12)0.2186 (5)0.111 (6)0.29 (3)
I4120.41026 (16)0.9925 (6)0.23515 (18)0.106 (3)0.4453
Zn460.39479 (18)0.8436 (9)0.2373 (4)0.092 (6)0.4453
I4110.36345 (14)0.8309 (9)0.2439 (3)0.118 (4)0.4453
I4180.5811 (2)1.4837 (6)0.5569 (3)0.259 (8)0.41
Zn490.56332 (17)1.3435 (7)0.5569 (2)0.134 (6)0.41
I4170.53254 (15)1.3401 (10)0.56689 (19)0.213 (7)0.41
I4060.2413 (2)0.5158 (7)0.3955 (2)0.135 (6)0.3928
Zn430.2263 (2)0.6669 (7)0.3957 (2)0.108 (9)0.3928
I4050.19570 (18)0.6915 (10)0.4045 (5)0.127 (6)0.3928
I4100.43295 (8)0.0003 (4)0.43301 (19)0.092 (2)0.4838
Zn450.40993 (14)0.1222 (5)0.42375 (15)0.091 (7)0.4838
I4090.37828 (7)0.1063 (6)0.39911 (18)0.081 (2)0.4838
I4040.2289 (2)1.4782 (9)0.2650 (8)0.204 (8)0.390 (18)
Zn420.2175 (3)1.3994 (8)0.2116 (6)0.143 (9)0.390 (18)
I4030.22904 (17)1.4298 (10)0.1595 (7)0.178 (6)0.390 (18)
I4010.2273 (4)0.5806 (12)0.0612 (3)0.257 (16)0.251 (3)
Zn410.2557 (3)0.6315 (14)0.0937 (5)0.133 (16)0.251 (3)
I4020.2819 (3)0.5394 (9)0.1174 (6)0.251 (15)0.251 (3)
I5120.3957 (4)0.011 (2)0.7309 (8)0.080*0.0542
Zn560.3813 (9)0.160 (5)0.7319 (17)0.080*0.0542
I5110.3509 (5)0.193 (2)0.7407 (7)0.080*0.0542
I4070.39429 (17)0.9036 (11)0.4941 (6)0.198 (10)0.284 (16)
I4080.3962 (3)0.9666 (10)0.5992 (7)0.198 (9)0.284 (16)
Zn440.38434 (19)0.8786 (9)0.5474 (5)0.0795 (12)0.284 (16)
I5020.2915 (5)0.568 (3)0.1415 (9)0.080*0.049 (3)
I5010.2438 (5)0.532 (2)0.0725 (9)0.080*0.049 (3)
Zn510.2666 (11)0.626 (7)0.105 (2)0.080*0.049 (3)
I200.2274 (8)0.509 (4)0.3957 (16)0.080*0.0296
Zn260.2137 (17)0.645 (8)0.398 (3)0.080*0.0296
I360.1810 (8)0.695 (4)0.4046 (13)0.080*0.0296
I5090.3890 (6)0.113 (3)0.3929 (10)0.080*0.0457
I5100.4447 (5)0.027 (2)0.4492 (10)0.080*0.0457
Zn550.4217 (11)0.122 (5)0.417 (2)0.080*0.0457
C10A0.4714 (4)1.1345 (15)0.2706 (6)0.091 (9)0.7152
H10A0.4723781.1969250.2745700.109*0.7152
I4130.5613 (2)0.5230 (8)0.4297 (5)0.300 (14)0.3159
Zn470.5474 (2)0.5997 (9)0.3777 (4)0.182 (13)0.3159
I4140.5596 (2)0.5667 (11)0.3265 (5)0.378 (17)0.3159
I5130.5591 (4)0.549 (2)0.4608 (8)0.080*0.0618
I5140.5578 (9)0.544 (4)0.3432 (16)0.080*0.0618
Zn570.5482 (15)0.589 (7)0.3990 (10)0.080*0.0618
I6010.2040 (6)0.589 (3)0.0627 (11)0.080*0.036 (2)
C15A0.4536 (5)0.964 (3)0.3374 (9)0.109 (13)0.7152
H15A0.4430440.9997190.3314210.163*0.7152
H15B0.4629591.0020870.3486330.163*0.7152
H15C0.4514000.9153990.3518980.163*0.7152
I6020.2590 (7)0.510 (3)0.1003 (12)0.080*0.036 (2)
Zn610.2356 (14)0.632 (6)0.088 (2)0.080*0.036 (2)
C8080.3134 (7)0.150 (4)0.7185 (10)0.079 (14)0.2617
H80A0.3240580.1765780.7312810.094*0.2617
H80B0.3053730.1357810.7337040.094*0.2617
C8070.3048 (8)0.219 (3)0.6935 (14)0.085 (14)0.2617
H80C0.3011110.2716460.7050720.102*0.2617
H80D0.3133950.2399180.6801100.102*0.2617
C8120.2890 (7)0.179 (4)0.6711 (14)0.094 (15)0.2617
H81A0.2798050.1665420.6841610.113*0.2617
H81B0.2843940.2237520.6542980.113*0.2617
C8110.2935 (8)0.093 (4)0.6544 (11)0.099 (16)0.2617
H81C0.3012000.1075220.6385850.119*0.2617
H81D0.2827130.0665480.6423090.119*0.2617
C8100.3025 (8)0.025 (3)0.6791 (14)0.090 (15)0.2617
H81E0.2940710.0016250.6922630.108*0.2617
H81F0.3065040.0264860.6671230.108*0.2617
C8090.3181 (6)0.064 (4)0.7018 (12)0.075 (14)0.2617
H80E0.3274630.0777610.6891180.090*0.2617
H80F0.3226730.0199640.7186760.090*0.2617
C8060.4735 (6)0.690 (3)0.6187 (13)0.119 (17)0.3484
H80G0.4607070.6897470.6122210.143*0.3484
H80H0.4774770.6270200.6207480.143*0.3484
C8050.4785 (6)0.737 (4)0.6517 (12)0.125 (17)0.3484
H80I0.4736380.7038540.6685760.150*0.3484
H80J0.4732850.7979780.6502300.150*0.3484
C8040.4983 (7)0.745 (4)0.6617 (11)0.132 (18)0.3484
H80K0.5010270.7787000.6823830.158*0.3484
H80L0.5033740.6845990.6653410.158*0.3484
C8030.5064 (6)0.793 (3)0.6352 (14)0.126 (18)0.3484
H80M0.5191560.7951820.6416880.152*0.3484
H80N0.5019940.8549810.6326680.152*0.3484
C8020.5017 (6)0.743 (4)0.6026 (12)0.122 (17)0.3484
H80O0.5066490.6818980.6048860.147*0.3484
H80P0.5067800.7744410.5856080.147*0.3484
C8010.4818 (6)0.737 (3)0.5923 (11)0.116 (17)0.3484
H80Q0.4769390.7980110.5887260.139*0.3484
H80R0.4790270.7037590.5715830.139*0.3484
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
I3080.092 (2)0.0401 (14)0.080 (2)0.0046 (12)0.0118 (12)0.0104 (10)
I3120.110 (3)0.0303 (15)0.038 (2)0.0019 (15)0.014 (2)0.0097 (14)
I3150.137 (4)0.069 (2)0.098 (3)0.046 (3)0.071 (3)0.0508 (18)
I3160.162 (4)0.0307 (15)0.078 (2)0.0247 (13)0.0463 (17)0.0122 (12)
I3070.154 (4)0.0411 (14)0.076 (2)0.0005 (14)0.0359 (15)0.0062 (11)
I3090.273 (11)0.060 (3)0.039 (3)0.039 (4)0.037 (3)0.017 (2)
I3100.339 (13)0.045 (4)0.047 (3)0.027 (4)0.039 (4)0.016 (2)
I3140.116 (3)0.0234 (9)0.105 (2)0.0120 (11)0.0432 (17)0.0078 (12)
I3110.111 (5)0.084 (3)0.053 (2)0.009 (3)0.017 (3)0.021 (2)
I3130.112 (2)0.0364 (12)0.0626 (13)0.0042 (11)0.0063 (14)0.0243 (10)
I3060.138 (3)0.056 (3)0.101 (4)0.005 (2)0.034 (2)0.014 (2)
I3180.219 (4)0.0294 (17)0.047 (2)0.0094 (18)0.023 (2)0.0009 (13)
I3040.079 (2)0.0459 (14)0.098 (3)0.0028 (12)0.0106 (17)0.0099 (14)
I3030.138 (4)0.061 (2)0.087 (3)0.013 (2)0.0445 (18)0.0176 (14)
I3170.088 (2)0.139 (5)0.090 (4)0.034 (3)0.008 (2)0.038 (3)
I3050.086 (3)0.111 (5)0.077 (3)0.025 (2)0.0146 (18)0.017 (3)
I3010.135 (3)0.0827 (18)0.0671 (17)0.0265 (17)0.0272 (15)0.0252 (13)
I3020.175 (4)0.0522 (15)0.097 (2)0.0232 (18)0.056 (2)0.0197 (13)
Zn380.141 (3)0.028 (3)0.0427 (15)0.017 (2)0.0404 (18)0.0030 (17)
Zn390.110 (5)0.038 (4)0.046 (5)0.020 (3)0.009 (4)0.007 (3)
Zn360.083 (6)0.033 (4)0.055 (5)0.008 (3)0.017 (4)0.007 (3)
Zn350.102 (8)0.026 (6)0.083 (9)0.001 (5)0.021 (6)0.002 (5)
Zn330.071 (4)0.065 (6)0.058 (6)0.014 (3)0.014 (3)0.009 (4)
Zn340.104 (2)0.0375 (12)0.096 (3)0.0021 (13)0.014 (2)0.0052 (16)
Zn370.093 (4)0.0206 (19)0.053 (3)0.0037 (19)0.002 (3)0.014 (2)
Zn320.083 (5)0.038 (3)0.068 (3)0.002 (3)0.019 (3)0.003 (2)
Zn310.128 (5)0.040 (3)0.048 (2)0.002 (3)0.033 (3)0.0022 (18)
N3320.100 (13)0.039 (7)0.045 (8)0.003 (7)0.016 (8)0.007 (6)
N3210.151 (17)0.032 (7)0.029 (6)0.000 (8)0.029 (8)0.007 (5)
N3150.171 (18)0.030 (6)0.018 (6)0.005 (8)0.040 (8)0.007 (5)
N3270.129 (14)0.025 (6)0.019 (5)0.008 (7)0.011 (7)0.002 (4)
N3280.118 (14)0.024 (6)0.033 (6)0.007 (7)0.012 (7)0.003 (5)
N3360.100 (14)0.040 (8)0.064 (10)0.004 (8)0.030 (9)0.002 (7)
N3260.124 (14)0.028 (6)0.025 (6)0.005 (7)0.026 (7)0.013 (5)
N3200.096 (14)0.040 (8)0.078 (11)0.003 (8)0.023 (10)0.010 (7)
N3020.110 (13)0.032 (6)0.035 (7)0.004 (7)0.007 (7)0.008 (5)
N3030.097 (12)0.037 (7)0.037 (7)0.006 (7)0.017 (7)0.001 (5)
N3190.097 (14)0.044 (8)0.067 (10)0.004 (8)0.021 (10)0.006 (7)
C3980.098 (15)0.023 (7)0.031 (7)0.003 (7)0.013 (8)0.011 (5)
N3310.133 (17)0.039 (8)0.040 (8)0.014 (9)0.017 (9)0.001 (6)
N3340.101 (13)0.043 (7)0.030 (6)0.003 (7)0.018 (7)0.003 (5)
N3290.160 (18)0.022 (6)0.042 (8)0.013 (8)0.031 (9)0.009 (5)
N3300.147 (17)0.030 (7)0.040 (8)0.011 (8)0.004 (9)0.002 (6)
N3250.136 (17)0.039 (8)0.053 (9)0.000 (9)0.007 (9)0.002 (7)
N3130.090 (13)0.054 (9)0.079 (12)0.002 (8)0.017 (10)0.008 (8)
N3090.136 (18)0.058 (9)0.050 (9)0.005 (10)0.030 (10)0.009 (7)
N3160.161 (19)0.040 (7)0.043 (8)0.027 (9)0.042 (10)0.018 (6)
N3050.077 (12)0.047 (8)0.088 (12)0.001 (8)0.014 (9)0.003 (8)
C3960.071 (13)0.045 (9)0.043 (9)0.009 (8)0.009 (8)0.005 (7)
N3330.108 (15)0.045 (8)0.052 (9)0.006 (8)0.013 (9)0.016 (7)
N3220.130 (17)0.045 (8)0.050 (9)0.012 (9)0.015 (10)0.010 (7)
N3040.093 (13)0.038 (7)0.072 (10)0.001 (7)0.018 (9)0.023 (7)
N3010.18 (2)0.030 (7)0.055 (9)0.002 (9)0.058 (11)0.006 (6)
N3140.139 (18)0.040 (8)0.063 (10)0.013 (9)0.021 (10)0.016 (7)
N3230.117 (17)0.045 (9)0.088 (13)0.003 (10)0.022 (12)0.016 (8)
C3630.101 (17)0.031 (8)0.054 (10)0.007 (9)0.011 (10)0.004 (7)
N3070.109 (15)0.055 (9)0.049 (9)0.013 (9)0.014 (9)0.005 (7)
N3120.141 (19)0.044 (9)0.086 (13)0.001 (10)0.013 (12)0.021 (9)
C3780.116 (16)0.035 (8)0.027 (7)0.005 (8)0.015 (8)0.007 (6)
N3080.121 (17)0.060 (10)0.054 (9)0.007 (10)0.031 (10)0.010 (8)
C3570.107 (19)0.038 (9)0.078 (14)0.001 (10)0.028 (13)0.005 (9)
N3180.18 (2)0.033 (7)0.048 (9)0.008 (9)0.046 (11)0.007 (6)
N3110.15 (2)0.064 (11)0.063 (11)0.007 (12)0.053 (13)0.000 (9)
C4060.102 (16)0.045 (9)0.024 (7)0.005 (9)0.014 (8)0.012 (6)
C3390.115 (17)0.025 (7)0.051 (10)0.003 (8)0.024 (10)0.001 (7)
C4050.081 (15)0.042 (9)0.074 (12)0.004 (9)0.009 (11)0.010 (8)
C3600.111 (18)0.042 (9)0.043 (9)0.020 (10)0.011 (10)0.003 (7)
C3440.103 (16)0.033 (8)0.061 (11)0.021 (9)0.026 (10)0.013 (7)
N3060.127 (16)0.046 (8)0.048 (8)0.013 (9)0.011 (9)0.000 (7)
C3060.105 (15)0.022 (7)0.051 (9)0.006 (8)0.020 (9)0.010 (6)
C3850.20 (3)0.049 (10)0.018 (7)0.011 (12)0.032 (11)0.016 (7)
N3170.137 (17)0.048 (9)0.053 (9)0.013 (9)0.021 (10)0.017 (7)
C3900.125 (19)0.046 (9)0.039 (9)0.006 (10)0.015 (10)0.002 (7)
C3610.110 (18)0.027 (8)0.056 (10)0.008 (9)0.015 (10)0.006 (7)
N3100.120 (17)0.036 (7)0.073 (11)0.001 (8)0.032 (11)0.009 (7)
N3350.105 (11)0.047 (8)0.103 (12)0.009 (8)0.012 (9)0.013 (7)
C3420.124 (19)0.035 (8)0.060 (11)0.002 (9)0.027 (11)0.005 (8)
C3750.105 (15)0.029 (7)0.036 (8)0.002 (8)0.004 (8)0.006 (6)
C4040.125 (18)0.034 (8)0.039 (9)0.007 (9)0.024 (10)0.011 (7)
C3030.116 (17)0.032 (8)0.036 (8)0.011 (8)0.014 (9)0.005 (6)
C3080.102 (16)0.047 (9)0.048 (10)0.009 (9)0.015 (10)0.001 (7)
C3240.110 (18)0.066 (12)0.034 (9)0.011 (11)0.025 (10)0.008 (8)
C3880.126 (18)0.022 (7)0.039 (8)0.003 (8)0.009 (9)0.000 (6)
N3240.105 (15)0.029 (7)0.088 (12)0.015 (8)0.003 (10)0.004 (8)
C3250.105 (18)0.045 (9)0.052 (10)0.010 (10)0.025 (11)0.011 (8)
C3950.119 (19)0.055 (11)0.053 (11)0.020 (11)0.024 (11)0.008 (9)
C3840.15 (2)0.042 (9)0.050 (10)0.009 (11)0.034 (12)0.000 (8)
C3070.129 (19)0.038 (8)0.036 (8)0.007 (9)0.017 (10)0.014 (7)
C3470.19 (3)0.045 (10)0.030 (8)0.022 (12)0.043 (12)0.014 (7)
C3940.13 (2)0.038 (9)0.032 (8)0.006 (10)0.016 (10)0.010 (7)
C3810.104 (15)0.022 (7)0.055 (10)0.003 (8)0.022 (10)0.013 (7)
C3730.14 (2)0.032 (8)0.039 (9)0.014 (10)0.020 (10)0.018 (7)
C3160.113 (18)0.034 (8)0.058 (11)0.010 (9)0.010 (10)0.010 (7)
C3490.13 (2)0.033 (8)0.062 (12)0.000 (10)0.032 (12)0.001 (8)
C3040.13 (2)0.042 (10)0.084 (15)0.011 (11)0.035 (14)0.011 (10)
C3400.14 (2)0.029 (8)0.084 (15)0.004 (10)0.026 (14)0.003 (9)
C3480.12 (2)0.048 (10)0.062 (12)0.002 (11)0.027 (12)0.004 (9)
C3520.16 (2)0.036 (8)0.032 (8)0.014 (10)0.017 (10)0.023 (7)
C3550.125 (19)0.040 (9)0.060 (11)0.002 (10)0.022 (11)0.020 (8)
C3930.104 (17)0.029 (8)0.049 (10)0.007 (9)0.010 (10)0.007 (7)
C3650.18 (3)0.049 (10)0.029 (8)0.002 (12)0.009 (11)0.020 (7)
C3800.118 (17)0.021 (7)0.042 (9)0.002 (8)0.012 (9)0.001 (6)
C3090.113 (17)0.039 (9)0.050 (10)0.004 (9)0.005 (10)0.014 (7)
C3170.14 (2)0.041 (9)0.047 (10)0.014 (11)0.023 (11)0.002 (8)
O3A0.094 (15)0.056 (10)0.089 (13)0.005 (10)0.018 (11)0.013 (9)
C3450.17 (2)0.039 (9)0.029 (8)0.024 (10)0.042 (11)0.013 (7)
C3210.100 (17)0.048 (10)0.056 (11)0.006 (10)0.025 (11)0.004 (8)
C3560.13 (2)0.058 (11)0.029 (8)0.001 (12)0.014 (10)0.011 (7)
C3790.116 (17)0.031 (8)0.046 (9)0.014 (9)0.025 (10)0.006 (7)
C3270.15 (3)0.057 (12)0.070 (14)0.005 (14)0.044 (15)0.014 (10)
C3050.12 (2)0.047 (10)0.060 (11)0.008 (11)0.031 (12)0.008 (8)
C3540.14 (2)0.049 (10)0.031 (8)0.000 (11)0.026 (10)0.002 (7)
C3760.138 (19)0.031 (8)0.032 (8)0.009 (9)0.004 (9)0.004 (6)
C3280.15 (3)0.056 (11)0.036 (9)0.013 (13)0.021 (12)0.005 (8)
O1A0.092 (15)0.061 (11)0.081 (13)0.019 (10)0.029 (11)0.035 (9)
C3020.22 (3)0.032 (8)0.028 (8)0.006 (12)0.043 (12)0.004 (6)
C3410.19 (3)0.028 (8)0.055 (11)0.010 (12)0.012 (14)0.004 (8)
O2A0.126 (18)0.048 (10)0.086 (13)0.011 (10)0.007 (12)0.018 (9)
C3660.15 (3)0.037 (10)0.076 (14)0.002 (12)0.037 (15)0.018 (9)
C3700.085 (16)0.051 (10)0.083 (14)0.001 (10)0.023 (12)0.003 (10)
C3620.13 (2)0.052 (11)0.055 (11)0.004 (12)0.028 (12)0.007 (9)
C3140.16 (2)0.057 (11)0.044 (10)0.007 (13)0.029 (12)0.009 (9)
C3260.099 (18)0.075 (13)0.051 (10)0.005 (12)0.019 (11)0.016 (10)
C3200.098 (18)0.071 (13)0.062 (12)0.009 (12)0.009 (11)0.028 (10)
C3190.091 (17)0.065 (12)0.104 (17)0.009 (11)0.017 (13)0.047 (12)
C3340.11 (2)0.061 (12)0.076 (14)0.000 (12)0.015 (13)0.020 (10)
C3990.099 (12)0.051 (9)0.066 (10)0.005 (9)0.009 (9)0.012 (7)
C3460.17 (3)0.044 (10)0.058 (12)0.030 (12)0.050 (14)0.014 (8)
C3740.13 (2)0.034 (8)0.049 (10)0.003 (10)0.019 (11)0.001 (7)
C3670.090 (16)0.048 (10)0.099 (16)0.001 (10)0.038 (13)0.017 (10)
C3770.14 (2)0.032 (9)0.071 (13)0.004 (10)0.010 (13)0.002 (8)
C3370.110 (19)0.042 (10)0.087 (15)0.012 (10)0.023 (13)0.021 (10)
C3970.114 (17)0.053 (10)0.025 (7)0.008 (10)0.010 (8)0.000 (7)
C3890.15 (2)0.049 (10)0.029 (8)0.014 (11)0.012 (10)0.003 (7)
C3430.14 (2)0.036 (9)0.049 (10)0.024 (10)0.036 (11)0.021 (7)
C3120.111 (19)0.043 (10)0.090 (16)0.002 (10)0.017 (13)0.005 (10)
C3510.28 (4)0.013 (7)0.051 (11)0.006 (12)0.054 (16)0.001 (7)
C3830.17 (3)0.044 (10)0.057 (12)0.004 (12)0.033 (14)0.004 (9)
C3530.18 (3)0.033 (9)0.063 (12)0.016 (12)0.038 (14)0.004 (8)
C3640.13 (2)0.055 (11)0.033 (9)0.006 (12)0.001 (10)0.008 (8)
C3150.14 (2)0.047 (10)0.062 (12)0.009 (11)0.015 (13)0.010 (9)
C3110.20 (3)0.038 (10)0.069 (14)0.007 (13)0.022 (16)0.009 (9)
C3180.17 (3)0.042 (10)0.069 (13)0.014 (12)0.046 (15)0.014 (9)
C3A0.094 (17)0.035 (10)0.054 (12)0.001 (11)0.025 (12)0.006 (9)
C3010.28 (4)0.035 (10)0.047 (11)0.009 (15)0.046 (17)0.010 (8)
C3380.20 (3)0.034 (9)0.053 (11)0.006 (12)0.047 (15)0.011 (8)
C3820.15 (2)0.028 (8)0.073 (13)0.009 (10)0.037 (14)0.005 (8)
C3100.17 (3)0.035 (9)0.070 (13)0.016 (12)0.036 (15)0.002 (9)
C4080.14 (2)0.052 (11)0.065 (13)0.010 (13)0.025 (14)0.036 (10)
C3500.29 (4)0.046 (11)0.029 (9)0.013 (16)0.041 (15)0.012 (8)
C4070.106 (18)0.076 (13)0.051 (11)0.004 (12)0.012 (11)0.021 (10)
C3870.18 (3)0.032 (8)0.040 (9)0.002 (11)0.037 (12)0.003 (7)
C3290.18 (3)0.050 (11)0.055 (12)0.016 (14)0.037 (15)0.007 (9)
C3860.20 (3)0.040 (9)0.043 (10)0.005 (12)0.055 (14)0.005 (8)
C3720.16 (3)0.053 (13)0.11 (2)0.004 (15)0.03 (2)0.012 (13)
C2A0.11 (2)0.046 (12)0.068 (15)0.014 (13)0.034 (14)0.004 (11)
C3690.11 (2)0.066 (14)0.13 (2)0.008 (14)0.013 (18)0.043 (15)
C4A0.101 (16)0.034 (10)0.043 (11)0.004 (10)0.025 (11)0.005 (8)
C3130.11 (2)0.054 (11)0.076 (14)0.002 (11)0.002 (13)0.001 (10)
C4030.097 (11)0.080 (13)0.115 (15)0.016 (11)0.007 (11)0.050 (11)
C3910.15 (3)0.11 (2)0.11 (2)0.01 (2)0.02 (2)0.070 (18)
C3590.17 (3)0.053 (12)0.088 (17)0.004 (15)0.035 (19)0.029 (11)
C3920.17 (3)0.076 (15)0.082 (16)0.013 (16)0.036 (17)0.050 (13)
C3580.11 (2)0.057 (12)0.12 (2)0.001 (12)0.018 (16)0.026 (13)
C3350.13 (3)0.12 (2)0.12 (2)0.004 (19)0.01 (2)0.090 (19)
C6A0.14 (2)0.052 (13)0.064 (15)0.012 (14)0.050 (15)0.004 (12)
C1A0.13 (2)0.050 (13)0.062 (14)0.016 (14)0.049 (15)0.017 (11)
C3300.14 (3)0.084 (19)0.17 (3)0.019 (19)0.06 (3)0.07 (2)
C4020.094 (11)0.103 (15)0.144 (18)0.018 (12)0.005 (12)0.063 (13)
C4010.107 (12)0.111 (16)0.141 (18)0.023 (13)0.001 (13)0.062 (13)
C3710.13 (3)0.100 (19)0.071 (15)0.012 (17)0.023 (16)0.025 (13)
C3680.13 (3)0.064 (14)0.11 (2)0.003 (14)0.018 (17)0.011 (13)
C12A0.084 (16)0.048 (12)0.077 (15)0.012 (11)0.004 (13)0.015 (11)
C3330.13 (3)0.10 (2)0.16 (3)0.005 (19)0.01 (2)0.10 (2)
C3360.10 (2)0.14 (3)0.12 (2)0.027 (19)0.016 (18)0.07 (2)
C4000.110 (12)0.115 (16)0.112 (16)0.028 (13)0.002 (12)0.060 (13)
C3310.15 (3)0.100 (19)0.16 (3)0.026 (18)0.08 (2)0.09 (2)
C11A0.11 (2)0.038 (12)0.088 (17)0.022 (13)0.010 (15)0.028 (12)
C5A0.099 (17)0.038 (11)0.076 (14)0.010 (11)0.033 (13)0.005 (10)
C3320.10 (2)0.10 (2)0.19 (3)0.027 (17)0.01 (2)0.08 (2)
C3230.12 (3)0.18 (3)0.14 (3)0.04 (2)0.04 (2)0.12 (3)
C14A0.08 (2)0.068 (18)0.14 (3)0.009 (15)0.02 (2)0.057 (19)
C7A0.104 (17)0.031 (10)0.056 (12)0.004 (10)0.014 (12)0.007 (9)
C9A0.11 (2)0.052 (14)0.101 (19)0.015 (14)0.015 (17)0.042 (14)
C8A0.124 (19)0.028 (10)0.071 (14)0.012 (11)0.009 (14)0.013 (10)
C3220.13 (2)0.14 (2)0.11 (2)0.046 (19)0.044 (18)0.11 (2)
C13A0.10 (2)0.048 (13)0.095 (19)0.021 (14)0.001 (17)0.002 (13)
I4160.51 (4)0.030 (4)0.030 (4)0.011 (6)0.055 (6)0.011 (3)
Zn480.141 (3)0.028 (3)0.0427 (15)0.017 (2)0.0404 (18)0.0030 (17)
I4150.121 (8)0.088 (7)0.124 (11)0.015 (7)0.018 (8)0.047 (7)
I4120.231 (9)0.037 (2)0.046 (4)0.009 (3)0.010 (4)0.009 (2)
Zn460.197 (15)0.034 (5)0.047 (7)0.015 (6)0.027 (8)0.017 (5)
I4110.109 (7)0.119 (7)0.131 (7)0.047 (5)0.031 (5)0.020 (4)
I4180.65 (2)0.034 (3)0.063 (5)0.038 (6)0.020 (7)0.004 (3)
Zn490.310 (15)0.055 (8)0.022 (6)0.053 (8)0.013 (8)0.028 (5)
I4170.337 (12)0.245 (13)0.039 (4)0.164 (9)0.024 (5)0.058 (5)
I4060.320 (19)0.043 (3)0.049 (3)0.010 (7)0.054 (7)0.007 (2)
Zn430.26 (2)0.042 (7)0.024 (6)0.029 (8)0.026 (8)0.007 (5)
I4050.166 (10)0.121 (10)0.096 (5)0.052 (7)0.029 (6)0.011 (6)
I4100.111 (3)0.037 (3)0.135 (6)0.005 (2)0.042 (3)0.008 (3)
Zn450.228 (19)0.038 (7)0.017 (4)0.020 (7)0.047 (6)0.012 (4)
I4090.091 (3)0.067 (3)0.091 (4)0.022 (2)0.032 (3)0.035 (2)
I4040.158 (9)0.073 (5)0.33 (2)0.039 (5)0.096 (10)0.103 (9)
Zn420.083 (9)0.040 (6)0.30 (3)0.012 (5)0.008 (15)0.031 (10)
I4030.113 (6)0.069 (5)0.359 (19)0.006 (4)0.058 (11)0.069 (9)
I4010.56 (4)0.167 (16)0.067 (8)0.24 (2)0.118 (16)0.066 (9)
Zn410.26 (4)0.033 (8)0.15 (3)0.03 (2)0.15 (3)0.003 (16)
I4020.40 (4)0.079 (10)0.36 (3)0.107 (15)0.30 (3)0.129 (14)
I4070.076 (7)0.090 (8)0.43 (3)0.003 (5)0.048 (10)0.086 (11)
I4080.147 (12)0.046 (5)0.37 (2)0.016 (6)0.046 (14)0.071 (10)
Zn440.104 (2)0.0375 (12)0.096 (3)0.0021 (13)0.014 (2)0.0052 (16)
C10A0.11 (2)0.037 (12)0.11 (2)0.006 (13)0.018 (18)0.004 (14)
I4130.251 (17)0.081 (7)0.48 (3)0.048 (8)0.19 (2)0.110 (14)
Zn470.22 (2)0.045 (8)0.23 (2)0.044 (9)0.106 (18)0.057 (12)
I4140.183 (13)0.224 (16)0.70 (4)0.021 (12)0.01 (2)0.34 (2)
C15A0.09 (3)0.10 (3)0.14 (3)0.02 (2)0.05 (2)0.05 (2)
C8080.08 (3)0.11 (3)0.06 (2)0.02 (3)0.04 (2)0.03 (2)
C8070.08 (3)0.12 (3)0.06 (3)0.01 (3)0.05 (2)0.01 (2)
C8120.10 (3)0.14 (4)0.06 (3)0.03 (3)0.04 (2)0.00 (2)
C8110.09 (3)0.15 (4)0.07 (3)0.03 (3)0.02 (2)0.01 (2)
C8100.09 (3)0.13 (3)0.06 (3)0.04 (3)0.02 (2)0.02 (2)
C8090.08 (3)0.11 (3)0.04 (2)0.02 (2)0.03 (2)0.03 (2)
C8060.11 (3)0.07 (3)0.16 (4)0.03 (2)0.04 (3)0.06 (2)
C8050.12 (3)0.08 (3)0.16 (4)0.04 (3)0.04 (3)0.06 (3)
C8040.12 (3)0.10 (3)0.16 (4)0.04 (3)0.05 (3)0.06 (3)
C8030.12 (3)0.08 (3)0.16 (4)0.04 (2)0.04 (3)0.06 (3)
C8020.11 (3)0.08 (3)0.16 (4)0.03 (2)0.04 (3)0.06 (3)
C8010.10 (3)0.06 (3)0.16 (4)0.04 (2)0.03 (3)0.06 (3)
Geometric parameters (Å, º) top
I308—Zn342.583 (6)C317—H3170.9500
I312—Zn362.542 (10)C317—C3181.35 (3)
I315—Zn382.524 (7)O3A—C12A1.366 (17)
I316—Zn382.544 (6)O3A—C15A1.425 (18)
I307—Zn342.499 (6)C345—C3461.38 (2)
I309—Zn352.501 (10)C345—C3431.46 (2)
I310—Zn352.548 (9)C321—C3201.33 (3)
I314—Zn372.552 (8)C321—C3221.39 (3)
I311—Zn362.506 (9)C356—H3560.9500
I313—Zn372.514 (6)C327—C3281.31 (4)
I306—Zn332.542 (9)C327—C3311.40 (4)
I318—Zn392.533 (6)C305—H3050.9500
I304—Zn322.539 (8)C354—H3540.9500
I303—Zn322.535 (7)C354—C3531.42 (2)
I317—Zn392.537 (6)C376—H3760.9500
I305—Zn332.511 (8)C376—C3771.36 (2)
I301—Zn312.506 (11)C328—H3280.9500
I302—Zn312.534 (10)C328—C3291.39 (3)
Zn38—N336i2.005 (18)O1A—H1A0.8400
Zn38—N3292.080 (14)O1A—C13A1.419 (17)
Zn39—N3312.094 (18)C302—H3020.9500
Zn39—N3302.047 (15)C302—C3011.41 (3)
Zn36—N3232.07 (2)C341—H3410.9500
Zn36—N317ii2.11 (2)O2A—C14A1.423 (17)
Zn35—N3192.072 (18)O2A—C8A1.367 (17)
Zn35—N3182.086 (16)C366—H3660.9500
Zn33—N3072.073 (18)C366—C3671.39 (3)
Zn33—N3062.057 (16)C370—C3621.53 (3)
Zn34—N3132.115 (18)C370—C3691.35 (3)
Zn34—N3122.02 (2)C370—C3711.38 (3)
Zn37—N3252.087 (15)C314—H3140.9500
Zn37—N3242.07 (2)C314—C3151.36 (3)
Zn32—N3052.089 (17)C326—C3341.51 (3)
Zn32—N335iii2.07 (2)C320—H3200.9500
Zn31—N3012.123 (16)C320—C3191.37 (3)
Zn31—N311i2.14 (2)C319—H3190.9500
N332—C3981.36 (2)C334—C3351.39 (4)
N332—C3961.35 (2)C334—C3331.45 (3)
N321—C3601.36 (3)C399—C3971.52 (3)
N321—C3611.36 (2)C399—C4031.34 (3)
N315—C3421.33 (2)C399—C4001.37 (3)
N315—C3431.31 (2)C346—H3460.9500
N327—C3781.336 (19)C374—H3740.9500
N327—C3791.37 (2)C367—H3670.9500
N328—C3801.31 (2)C377—H3770.9500
N328—C3791.35 (2)C337—H3370.9500
N336—C4041.33 (3)C337—C3381.39 (3)
N336—C4081.33 (3)C389—H3890.9500
N336—Zn48iv2.29 (3)C312—H3120.9500
N326—C3781.332 (18)C312—C3131.40 (3)
N326—C3801.344 (19)C351—H3510.9500
N320—C3601.30 (3)C351—C3501.34 (3)
N320—C3621.32 (2)C383—H3830.9500
N302—C3061.26 (2)C383—C3821.36 (3)
N302—C3081.37 (2)C353—H3530.9500
N303—C3061.352 (19)C364—H3640.9500
N303—C3071.35 (2)C315—H3150.9500
N319—C3551.33 (3)C311—H3110.9500
N319—C3591.28 (3)C311—C3101.38 (3)
N319—Zn452.053 (18)C318—H3180.9500
N319—Zn551.65 (8)C3A—H3A0.9500
C398—N3341.31 (2)C3A—C2A1.393 (16)
C398—C4061.48 (2)C3A—C4A1.392 (16)
N331—C3951.30 (2)C301—H3010.9500
N331—C3911.34 (4)C338—H3380.9500
N331—Zn492.06 (2)C382—H3820.9500
N334—C3971.34 (2)C310—H3100.9500
N329—C3841.36 (2)C408—H4080.9500
N329—C3831.36 (2)C408—C4071.38 (3)
N329—Zn482.075 (19)C350—H3500.9500
N330—C3901.32 (2)C407—H4070.9500
N330—C3861.35 (3)C387—H3870.9500
N330—Zn492.055 (16)C387—C3861.41 (2)
N325—C3731.29 (2)C329—H3290.9500
N325—C3771.31 (2)C386—H3860.9500
N325—Zn472.064 (19)C372—H3720.9500
N325—Zn572.19 (11)C372—C3711.40 (4)
N313—C3411.32 (2)C2A—H2A0.9500
N313—C3371.31 (3)C2A—C1A1.388 (16)
N313—Zn442.10 (2)C369—H3690.9500
N309—C3241.35 (2)C369—C3681.43 (4)
N309—C3251.33 (3)C4A—C5A1.406 (15)
N316—C3441.31 (2)C4A—C7A1.50 (2)
N316—C3431.35 (2)C313—H3130.9500
N305—C3121.32 (3)C403—H4030.9500
N305—C3111.30 (3)C403—C4021.35 (4)
N305—Zn422.098 (19)C391—H3910.9500
C396—N3331.32 (2)C391—C3921.38 (4)
C396—C3931.49 (3)C359—H3590.9500
N333—C3971.32 (2)C359—C3581.39 (3)
N322—C3611.38 (3)C392—H3920.9500
N322—C3621.29 (3)C358—H3580.9500
N304—C3081.33 (2)C335—H3350.9500
N304—C3071.36 (2)C335—C3361.32 (4)
N301—C3051.33 (2)C6A—H6A0.9500
N301—C3011.31 (2)C6A—C1A1.393 (16)
N301—Zn412.09 (2)C6A—C5A1.393 (16)
N301—Zn512.35 (10)C1A—H1AA0.9500
N301—Zn612.09 (10)C330—H3300.9500
N314—C3441.35 (2)C330—C3311.41 (3)
N314—C3421.33 (2)C330—Zn51iv2.59 (11)
N323—C3651.30 (3)C402—H4020.9500
N323—C3661.33 (3)C401—H4010.9500
N323—Zn462.07 (2)C401—C4001.39 (4)
C363—C3611.45 (3)C371—H3710.9500
C363—C3671.40 (2)C368—H3680.9500
C363—C3641.33 (3)C12A—C11A1.404 (17)
N307—C3191.30 (3)C12A—C7A1.402 (17)
N307—C3231.33 (3)C333—H3330.9500
N307—Zn432.09 (2)C333—C3321.40 (4)
N307—Zn262.84 (13)C336—H3360.9500
N312—C3361.32 (3)C400—H4000.9500
N312—C3321.26 (4)C331—H3310.9500
N312—Zn442.01 (3)C11A—H11A0.9500
C378—C3751.50 (2)C11A—C10A1.388 (18)
N308—C3241.38 (3)C5A—C13A1.49 (2)
N308—C3261.30 (3)C332—H3320.9500
C357—C3601.45 (3)C323—H3230.9500
C357—C3561.33 (3)C323—C3221.37 (4)
C357—C3581.37 (3)C14A—H14A0.9800
N318—C3541.32 (2)C14A—H14B0.9800
N318—C3501.33 (2)C14A—H14C0.9800
N318—Zn452.082 (15)C7A—C8A1.394 (17)
N311—C3291.32 (3)C9A—H9A0.9500
N311—C3301.33 (4)C9A—C8A1.397 (17)
N311—Zn41iv2.08 (3)C9A—C10A1.391 (18)
N311—Zn51iv2.39 (11)C322—H3220.9500
C406—C4051.34 (3)C13A—H13A0.9900
C406—C4071.41 (3)C13A—H13B0.9900
C339—C3421.49 (2)I416—Zn482.531 (14)
C339—C3401.35 (3)Zn48—I4152.504 (14)
C339—C3381.39 (2)I412—Zn462.545 (12)
C405—H4050.9500Zn46—I4112.516 (13)
C405—C4041.37 (2)I418—Zn492.519 (12)
C344—C3521.53 (2)Zn49—I4172.510 (13)
N306—C3141.30 (2)I406—Zn432.550 (12)
N306—C3181.37 (3)Zn43—I4052.506 (14)
N306—Zn432.067 (17)I410—Zn452.553 (10)
N306—Zn262.72 (13)Zn45—I4092.524 (10)
C306—C3031.46 (2)I404—Zn422.540 (14)
C385—H3850.9500Zn42—I4032.531 (15)
C385—C3841.36 (2)I401—Zn412.514 (19)
C385—C3811.36 (2)Zn41—I4022.525 (18)
N317—C3471.32 (2)I512—Zn562.51 (7)
N317—C3481.36 (2)Zn56—I5112.51 (8)
N317—Zn46v1.98 (2)I407—Zn442.500 (15)
N317—Zn562.32 (7)I408—Zn442.566 (14)
C390—H3900.9500I502—Zn512.41 (9)
C390—C3891.36 (2)I501—Zn512.50 (10)
N310—C3251.31 (3)I20—Zn262.31 (14)
N310—C3261.33 (2)Zn26—I362.72 (14)
N335—C4021.30 (3)I509—Zn552.59 (10)
N335—C4011.30 (3)I510—Zn552.50 (9)
N335—Zn42vi1.98 (3)C10A—H10A0.9500
C375—C3761.37 (2)I413—Zn472.530 (16)
C375—C3741.39 (2)Zn47—I4142.529 (17)
C404—H4040.9500I513—Zn572.64 (6)
C303—C3041.38 (2)I514—Zn572.65 (6)
C303—C3021.37 (2)I601—Zn612.59 (12)
C308—C3161.49 (2)C15A—H15A0.9800
C324—C3211.44 (3)C15A—H15B0.9800
C388—C3801.49 (2)C15A—H15C0.9800
C388—C3891.40 (3)I602—Zn612.57 (11)
C388—C3871.34 (2)C808—H80A0.9900
N324—C3721.28 (3)C808—H80B0.9900
N324—C3681.32 (3)C808—C8071.537 (13)
N324—Zn472.10 (3)C808—C8091.536 (13)
N324—Zn572.12 (11)C807—H80C0.9900
C325—C3271.45 (3)C807—H80D0.9900
C395—H3950.9500C807—C8121.537 (13)
C395—C3941.41 (3)C812—H81A0.9900
C384—H3840.9500C812—H81B0.9900
C307—C3091.49 (2)C812—C8111.536 (13)
C347—H3470.9500C811—H81C0.9900
C347—C3461.37 (3)C811—H81D0.9900
C394—H3940.9500C811—C8101.536 (13)
C394—C3931.32 (3)C810—H81E0.9900
C381—C3791.46 (2)C810—H81F0.9900
C381—C3821.36 (3)C810—C8091.534 (13)
C373—H3730.9500C809—H80E0.9900
C373—C3741.40 (2)C809—H80F0.9900
C316—C3171.38 (2)C806—H80G0.9900
C316—C3151.41 (3)C806—H80H0.9900
C349—H3490.9500C806—C8051.539 (13)
C349—C3481.33 (3)C806—C8011.540 (13)
C349—C3451.43 (2)C805—H80I0.9900
C304—H3040.9500C805—H80J0.9900
C304—C3051.40 (3)C805—C8041.540 (13)
C340—H3400.9500C804—H80K0.9900
C340—C3411.42 (2)C804—H80L0.9900
C348—H3480.9500C804—C8031.539 (13)
C352—C3511.37 (2)C803—H80M0.9900
C352—C3531.39 (2)C803—H80N0.9900
C355—H3550.9500C803—C8021.539 (13)
C355—C3561.40 (3)C802—H80O0.9900
C393—C3921.39 (3)C802—H80P0.9900
C365—H3650.9500C802—C8011.543 (13)
C365—C3641.39 (3)C801—H80Q0.9900
C309—C3101.39 (3)C801—H80R0.9900
C309—C3131.41 (3)
I315—Zn38—I316124.5 (3)N307—C319—H319119.9
N336i—Zn38—I315108.9 (7)C320—C319—H319119.9
N336i—Zn38—I316108.7 (7)C335—C334—C326126 (2)
N336i—Zn38—N329102.6 (7)C335—C334—C333111 (3)
N329—Zn38—I315103.9 (6)C333—C334—C326123 (2)
N329—Zn38—I316106.0 (6)C403—C399—C397122.9 (19)
I318—Zn39—I317124.8 (3)C403—C399—C400116 (2)
N331—Zn39—I318107.7 (6)C400—C399—C397121 (2)
N331—Zn39—I317107.1 (6)C347—C346—C345121.1 (19)
N330—Zn39—I318108.1 (6)C347—C346—H346119.4
N330—Zn39—I317105.4 (7)C345—C346—H346119.4
N330—Zn39—N331101.2 (6)C375—C374—C373116.4 (16)
I311—Zn36—I312126.2 (5)C375—C374—H374121.8
N323—Zn36—I312107.4 (8)C373—C374—H374121.8
N323—Zn36—I311106.7 (8)C363—C367—H367122.0
N323—Zn36—N317ii99.2 (8)C366—C367—C363116 (2)
N317ii—Zn36—I312109.3 (7)C366—C367—H367122.0
N317ii—Zn36—I311104.6 (8)N325—C377—C376124.9 (19)
I309—Zn35—I310126.8 (5)N325—C377—H377117.6
N319—Zn35—I309108.4 (7)C376—C377—H377117.6
N319—Zn35—I310104.1 (7)N313—C337—H337119.1
N319—Zn35—N31897.7 (7)N313—C337—C338121.8 (18)
N318—Zn35—I309105.8 (8)C338—C337—H337119.1
N318—Zn35—I310110.2 (7)N334—C397—C399117.1 (17)
I305—Zn33—I306124.8 (4)N333—C397—N334124 (2)
N307—Zn33—I306105.4 (7)N333—C397—C399118.5 (17)
N307—Zn33—I305107.5 (7)C390—C389—C388117.3 (18)
N306—Zn33—I306107.1 (6)C390—C389—H389121.3
N306—Zn33—I305107.9 (7)C388—C389—H389121.3
N306—Zn33—N307101.8 (7)N315—C343—N316125.5 (16)
I307—Zn34—I308121.5 (3)N315—C343—C345118.8 (14)
N313—Zn34—I308110.2 (6)N316—C343—C345115.7 (16)
N313—Zn34—I307106.8 (6)N305—C312—H312118.0
N312—Zn34—I308104.9 (6)N305—C312—C313124 (2)
N312—Zn34—I307109.4 (7)C313—C312—H312118.0
N312—Zn34—N313102.4 (8)C352—C351—H351121.2
I313—Zn37—I314120.6 (3)C350—C351—C352117.6 (16)
N325—Zn37—I314106.7 (5)C350—C351—H351121.2
N325—Zn37—I313110.9 (5)N329—C383—H383118.5
N324—Zn37—I314106.2 (6)N329—C383—C382123.1 (19)
N324—Zn37—I313108.3 (6)C382—C383—H383118.5
N324—Zn37—N325102.6 (8)C352—C353—C354116.0 (17)
I303—Zn32—I304121.8 (4)C352—C353—H353122.0
N305—Zn32—I304110.4 (6)C354—C353—H353122.0
N305—Zn32—I303108.9 (6)C363—C364—C365121 (2)
N335iii—Zn32—I304101.7 (6)C363—C364—H364119.4
N335iii—Zn32—I303111.8 (7)C365—C364—H364119.4
N335iii—Zn32—N305100.0 (8)C316—C315—H315120.7
I301—Zn31—I302128.0 (4)C314—C315—C316118.7 (19)
N301—Zn31—I301105.8 (8)C314—C315—H315120.7
N301—Zn31—I302107.7 (6)N305—C311—H311116.9
N301—Zn31—N311i95.9 (7)N305—C311—C310126 (2)
N311i—Zn31—I301112.2 (8)C310—C311—H311116.9
N311i—Zn31—I302102.6 (8)N306—C318—H318118.1
C396—N332—C398112.1 (17)C317—C318—N306123.8 (18)
C360—N321—C361113 (2)C317—C318—H318118.1
C343—N315—C342115.0 (13)C2A—C3A—H3A119.4
C378—N327—C379113.5 (12)C4A—C3A—H3A119.4
C380—N328—C379117.4 (13)C4A—C3A—C2A121.3 (14)
Zn38iv—N336—Zn48iv1.5 (6)N301—C301—C302121.7 (17)
C404—N336—Zn38iv123.9 (17)N301—C301—H301119.1
C404—N336—C408118.9 (17)C302—C301—H301119.1
C404—N336—Zn48iv122.7 (17)C339—C338—C337119.5 (19)
C408—N336—Zn38iv117.1 (13)C339—C338—H338120.2
C408—N336—Zn48iv118.3 (13)C337—C338—H338120.2
C378—N326—C380113.9 (13)C381—C382—C383120.4 (18)
C360—N320—C362115 (2)C381—C382—H382119.8
C306—N302—C308115.9 (14)C383—C382—H382119.8
C307—N303—C306112.0 (13)C309—C310—H310121.3
C355—N319—Zn35124.8 (17)C311—C310—C309117.3 (19)
C355—N319—Zn45122.7 (17)C311—C310—H310121.3
C355—N319—Zn55148 (4)N336—C408—H408118.7
C359—N319—Zn35120.4 (15)N336—C408—C407123 (2)
C359—N319—C355114.5 (19)C407—C408—H408118.7
C359—N319—Zn45122.5 (16)N318—C350—C351124.9 (18)
C359—N319—Zn5597 (3)N318—C350—H350117.6
N332—C398—C406114.6 (18)C351—C350—H350117.6
N334—C398—N332126.2 (14)C406—C407—H407120.5
N334—C398—C406119.2 (15)C408—C407—C406119 (2)
C395—N331—Zn39121.5 (17)C408—C407—H407120.5
C395—N331—C391120.6 (19)C388—C387—H387120.4
C395—N331—Zn49119.6 (18)C388—C387—C386119.3 (17)
C391—N331—Zn39117.6 (14)C386—C387—H387120.4
C391—N331—Zn49119.4 (15)N311—C329—C328118 (3)
C398—N334—C397115.0 (15)N311—C329—H329121.1
C384—N329—Zn38122.7 (12)C328—C329—H329121.1
C384—N329—C383116.0 (15)N330—C386—C387121.8 (17)
C384—N329—Zn48117.2 (13)N330—C386—H386119.1
C383—N329—Zn38121.3 (12)C387—C386—H386119.1
C383—N329—Zn48126.6 (14)N324—C372—H372117.9
C390—N330—Zn39123.9 (12)N324—C372—C371124 (3)
C390—N330—C386116.6 (15)C371—C372—H372117.9
C390—N330—Zn49126.2 (12)C3A—C2A—H2A120.8
C386—N330—Zn39118.9 (13)C1A—C2A—C3A118.3 (15)
C386—N330—Zn49116.6 (13)C1A—C2A—H2A120.8
C373—N325—Zn37124.1 (12)C370—C369—H369120.1
C373—N325—C377115.5 (15)C370—C369—C368120 (2)
C373—N325—Zn47109.3 (12)C368—C369—H369120.1
C373—N325—Zn57133.0 (18)C3A—C4A—C5A120.3 (13)
C377—N325—Zn37120.4 (13)C3A—C4A—C7A119.2 (14)
C377—N325—Zn47135.3 (14)C5A—C4A—C7A120.4 (15)
C377—N325—Zn57111.4 (17)C309—C313—H313121.1
C341—N313—Zn34114.2 (14)C312—C313—C309118 (2)
C341—N313—Zn44120.3 (16)C312—C313—H313121.1
C337—N313—Zn34124.1 (13)C399—C403—H403119.8
C337—N313—C341121.7 (17)C399—C403—C402120 (2)
C337—N313—Zn44118.0 (14)C402—C403—H403119.8
C325—N309—C324114 (2)N331—C391—H391120.3
C344—N316—C343113.4 (16)N331—C391—C392119 (3)
C312—N305—Zn32127.1 (14)C392—C391—H391120.3
C312—N305—Zn42115.1 (15)N319—C359—H359117.3
C311—N305—Zn32116.4 (15)N319—C359—C358125 (3)
C311—N305—C312116.5 (17)C358—C359—H359117.3
C311—N305—Zn42128.4 (17)C393—C392—H392120.1
N332—C396—C393115.7 (17)C391—C392—C393120 (3)
N333—C396—N332126.5 (16)C391—C392—H392120.1
N333—C396—C393117.8 (15)C357—C358—C359120 (3)
C396—N333—C397115.6 (16)C357—C358—H358120.0
C362—N322—C361114.7 (19)C359—C358—H358120.0
C308—N304—C307112.7 (15)C334—C335—H335118.7
C305—N301—Zn31122.9 (12)C336—C335—C334123 (3)
C305—N301—Zn41117.2 (15)C336—C335—H335118.7
C305—N301—Zn51105 (3)C1A—C6A—H6A119.4
C305—N301—Zn61118 (3)C5A—C6A—H6A119.4
C301—N301—Zn31117.4 (13)C5A—C6A—C1A121.1 (15)
C301—N301—C305119.1 (16)C2A—C1A—C6A120.8 (14)
C301—N301—Zn41122.9 (15)C2A—C1A—H1AA119.6
C301—N301—Zn51127 (3)C6A—C1A—H1AA119.6
C301—N301—Zn61112 (3)N311—C330—H330120.0
C342—N314—C344112.2 (17)N311—C330—C331120 (3)
C365—N323—Zn36126 (2)N311—C330—Zn51iv66 (2)
C365—N323—C366117 (2)C331—C330—H330120.0
C365—N323—Zn46120.6 (19)C331—C330—Zn51iv173 (4)
C366—N323—Zn36117.7 (14)N335—C402—C403125 (3)
C366—N323—Zn46122.9 (14)N335—C402—H402117.6
C367—C363—C361119 (2)C403—C402—H402117.6
C364—C363—C361122.8 (17)N335—C401—H401118.7
C364—C363—C367118 (2)N335—C401—C400123 (2)
C319—N307—Zn33126.6 (17)C400—C401—H401118.7
C319—N307—C323118.5 (19)C370—C371—C372118 (3)
C319—N307—Zn43121.4 (17)C370—C371—H371121.2
C319—N307—Zn26105 (3)C372—C371—H371121.2
C323—N307—Zn33114.9 (14)N324—C368—C369121 (3)
C323—N307—Zn43120.1 (14)N324—C368—H368119.7
C323—N307—Zn26136 (3)C369—C368—H368119.7
C336—N312—Zn34125.5 (19)O3A—C12A—C11A124 (2)
C336—N312—Zn44120.4 (19)O3A—C12A—C7A116.2 (16)
C332—N312—Zn34117.7 (18)C7A—C12A—C11A119.8 (19)
C332—N312—C336116 (3)C334—C333—H333119.8
C332—N312—Zn44123.2 (19)C332—C333—C334120 (2)
N327—C378—C375115.1 (12)C332—C333—H333119.8
N326—C378—N327127.4 (14)N312—C336—C335126 (3)
N326—C378—C375117.3 (13)N312—C336—H336117.1
C326—N308—C324113.1 (18)C335—C336—H336117.1
C356—C357—C360123 (2)C399—C400—C401119 (2)
C356—C357—C358115 (2)C399—C400—H400120.3
C358—C357—C360121 (2)C401—C400—H400120.3
C354—N318—Zn35120.9 (12)C327—C331—C330120 (3)
C354—N318—C350118.2 (16)C327—C331—H331120.1
C354—N318—Zn45122.1 (12)C330—C331—H331120.1
C350—N318—Zn35120.2 (12)C12A—C11A—H11A119.9
C350—N318—Zn45118.7 (12)C10A—C11A—C12A120 (2)
Zn31iv—N311—Zn51iv39 (2)C10A—C11A—H11A119.9
C329—N311—Zn31iv116 (2)C4A—C5A—C13A120.4 (15)
C329—N311—C330121 (2)C6A—C5A—C4A118.0 (13)
C329—N311—Zn41iv133 (2)C6A—C5A—C13A121.4 (16)
C329—N311—Zn51iv155 (3)N312—C332—C333124 (2)
C330—N311—Zn31iv122.1 (19)N312—C332—H332118.2
C330—N311—Zn41iv105.0 (19)C333—C332—H332118.2
C330—N311—Zn51iv83 (3)N307—C323—H323118.4
Zn41iv—N311—Zn51iv22 (2)N307—C323—C322123 (2)
C405—C406—C398124.4 (16)C322—C323—H323118.4
C405—C406—C407115.7 (18)O2A—C14A—H14A109.5
C407—C406—C398120 (2)O2A—C14A—H14B109.5
C340—C339—C342120.1 (15)O2A—C14A—H14C109.5
C340—C339—C338116.6 (16)H14A—C14A—H14B109.5
C338—C339—C342123.3 (17)H14A—C14A—H14C109.5
C406—C405—H405118.1H14B—C14A—H14C109.5
C406—C405—C404123.8 (19)C12A—C7A—C4A120.7 (17)
C404—C405—H405118.1C8A—C7A—C4A120.4 (17)
N321—C360—C357116 (2)C8A—C7A—C12A118.8 (17)
N320—C360—N321126.4 (19)C8A—C9A—H9A120.7
N320—C360—C357117.5 (18)C10A—C9A—H9A120.7
N316—C344—N314127.3 (16)C10A—C9A—C8A118.7 (19)
N316—C344—C352119.8 (16)O2A—C8A—C7A115.8 (16)
N314—C344—C352112.8 (16)O2A—C8A—C9A122.4 (19)
C314—N306—Zn33122.1 (14)C7A—C8A—C9A121.8 (18)
C314—N306—C318116.4 (17)C321—C322—H322121.1
C314—N306—Zn43126.0 (14)C323—C322—C321118 (3)
C314—N306—Zn26124 (3)C323—C322—H322121.1
C318—N306—Zn33121.1 (14)O1A—C13A—C5A112.9 (17)
C318—N306—Zn43116.7 (14)O1A—C13A—H13A109.0
C318—N306—Zn26111 (3)O1A—C13A—H13B109.0
N302—C306—N303127.5 (16)C5A—C13A—H13A109.0
N302—C306—C303118.1 (14)C5A—C13A—H13B109.0
N303—C306—C303114.4 (13)H13A—C13A—H13B107.8
C384—C385—H385119.2N336i—Zn48—I416105.6 (9)
C381—C385—H385119.2N336i—Zn48—I415107.8 (10)
C381—C385—C384121.7 (15)N329—Zn48—N336i93.8 (9)
C347—N317—Zn36v123.7 (12)N329—Zn48—I416113.8 (9)
C347—N317—C348114.9 (16)N329—Zn48—I415103.2 (10)
C347—N317—Zn46v119.4 (13)I415—Zn48—I416127.5 (9)
C347—N317—Zn56108 (2)N323—Zn46—I412107.9 (8)
C348—N317—Zn36v121.3 (13)N323—Zn46—I411107.7 (8)
C348—N317—Zn46v125.4 (13)N317ii—Zn46—N323103.7 (10)
C348—N317—Zn56126 (2)N317ii—Zn46—I412101.6 (7)
N330—C390—H390117.3N317ii—Zn46—I411111.1 (9)
N330—C390—C389125.4 (18)I411—Zn46—I412123.2 (7)
C389—C390—H390117.3N331—Zn49—I418102.3 (8)
N321—C361—N322123.3 (18)N331—Zn49—I417111.2 (8)
N321—C361—C363117 (2)N330—Zn49—N331102.2 (7)
N322—C361—C363120.0 (17)N330—Zn49—I418106.2 (7)
C325—N310—C326115.2 (19)N330—Zn49—I417108.5 (8)
C402—N335—Zn32vi127.8 (18)I417—Zn49—I418124.2 (6)
C402—N335—Zn42vi117.8 (19)N307—Zn43—I406106.4 (8)
C401—N335—Zn32vi115.6 (18)N307—Zn43—I405108.1 (9)
C401—N335—C402116 (2)N306—Zn43—N307101.1 (8)
C401—N335—Zn42vi125.8 (19)N306—Zn43—I406104.5 (7)
N315—C342—N314126.4 (16)N306—Zn43—I405108.6 (9)
N315—C342—C339119.7 (15)I405—Zn43—I406125.6 (7)
N314—C342—C339113.8 (16)N319—Zn45—N31898.4 (7)
C376—C375—C378120.0 (14)N319—Zn45—I410105.2 (7)
C376—C375—C374117.7 (14)N319—Zn45—I409109.1 (7)
C374—C375—C378122.3 (14)N318—Zn45—I410108.3 (7)
N336—C404—C405120 (2)N318—Zn45—I409104.4 (8)
N336—C404—H404120.0I409—Zn45—I410127.7 (4)
C405—C404—H404120.0N305—Zn42—I404113.7 (9)
C304—C303—C306121.8 (16)N305—Zn42—I40399.9 (9)
C302—C303—C306120.3 (15)N335iii—Zn42—N305102.7 (10)
C302—C303—C304117.9 (17)N335iii—Zn42—I404112.7 (10)
N302—C308—C316117.8 (15)N335iii—Zn42—I403102.3 (11)
N304—C308—N302124.9 (16)I403—Zn42—I404123.0 (8)
N304—C308—C316117.3 (16)N301—Zn41—I40198.4 (9)
N309—C324—N308125 (2)N301—Zn41—I402111.7 (12)
N309—C324—C321119 (2)N311i—Zn41—N30198.7 (10)
N308—C324—C321116.6 (17)N311i—Zn41—I40198.2 (12)
C389—C388—C380118.4 (15)N311i—Zn41—I402116.0 (13)
C387—C388—C380122.0 (15)I401—Zn41—I402128.9 (11)
C387—C388—C389119.3 (16)N317—Zn56—I51289 (2)
C372—N324—Zn37120 (2)N317—Zn56—I511134 (3)
C372—N324—C368119 (3)I511—Zn56—I512128 (3)
C372—N324—Zn47107 (2)N313—Zn44—I407103.5 (8)
C372—N324—Zn57129 (3)N313—Zn44—I408111.5 (9)
C368—N324—Zn37120.5 (18)N312—Zn44—N313103.3 (10)
C368—N324—Zn47133.6 (18)N312—Zn44—I407104.8 (9)
C368—N324—Zn57112 (3)N312—Zn44—I408108.6 (9)
N309—C325—C327117 (2)I407—Zn44—I408123.2 (8)
N310—C325—N309125.6 (18)N301—Zn51—N311i84 (3)
N310—C325—C327117 (2)N301—Zn51—C330i97 (4)
N331—C395—H395119.4N301—Zn51—I502117 (4)
N331—C395—C394121 (2)N301—Zn51—I50192 (3)
C394—C395—H395119.4N311i—Zn51—C330i30.7 (17)
N329—C384—C385121.6 (17)N311i—Zn51—I502138 (5)
N329—C384—H384119.2N311i—Zn51—I50188 (3)
C385—C384—H384119.2I502—Zn51—I501124 (5)
N303—C307—N304126.9 (15)N306—Zn26—N30770 (3)
N303—C307—C309114.5 (14)I20—Zn26—N30799 (5)
N304—C307—C309118.2 (15)I20—Zn26—N30695 (5)
N317—C347—H347117.7I20—Zn26—I36134 (6)
N317—C347—C346124.6 (16)I36—Zn26—N307120 (4)
C346—C347—H347117.7I36—Zn26—N306119 (5)
C395—C394—H394120.3N319—Zn55—I50985 (4)
C393—C394—C395119.4 (18)N319—Zn55—I510136 (5)
C393—C394—H394120.3I510—Zn55—I509139 (3)
C385—C381—C379121.5 (16)C11A—C10A—C9A120.8 (19)
C382—C381—C385117.2 (15)C11A—C10A—H10A119.6
C382—C381—C379121.3 (15)C9A—C10A—H10A119.6
N325—C373—H373117.0N325—Zn47—N324102.3 (9)
N325—C373—C374126.0 (16)N325—Zn47—I413102.5 (8)
C374—C373—H373117.0N325—Zn47—I414111.0 (9)
C317—C316—C308122.4 (16)N324—Zn47—I41398.1 (9)
C317—C316—C315117.3 (18)N324—Zn47—I414122.4 (9)
C315—C316—C308120.3 (17)I414—Zn47—I413117.8 (9)
C348—C349—H349119.7N325—Zn57—I513112 (3)
C348—C349—C345120.7 (17)N325—Zn57—I51494 (3)
C345—C349—H349119.7N324—Zn57—N32598 (4)
C303—C304—H304120.6N324—Zn57—I513117 (4)
C303—C304—C305118.8 (18)N324—Zn57—I51495 (3)
C305—C304—H304120.6I513—Zn57—I514135 (5)
C339—C340—H340118.8O3A—C15A—H15A109.5
C339—C340—C341122.4 (19)O3A—C15A—H15B109.5
C341—C340—H340118.8O3A—C15A—H15C109.5
N317—C348—H348117.7H15A—C15A—H15B109.5
C349—C348—N317124.6 (19)H15A—C15A—H15C109.5
C349—C348—H348117.7H15B—C15A—H15C109.5
C351—C352—C344120.6 (15)N301—Zn61—I601132 (5)
C351—C352—C353120.9 (16)N301—Zn61—I60292 (4)
C353—C352—C344118.6 (16)I602—Zn61—I601120 (4)
N319—C355—H355118.1H80A—C808—H80B108.0
N319—C355—C356124 (2)C807—C808—H80A109.3
C356—C355—H355118.1C807—C808—H80B109.3
C394—C393—C396121.9 (16)C809—C808—H80A109.3
C394—C393—C392119 (2)C809—C808—H80B109.3
C392—C393—C396119 (2)C809—C808—C807111 (2)
N323—C365—H365118.9C808—C807—H80C109.4
N323—C365—C364122 (3)C808—C807—H80D109.4
C364—C365—H365118.9H80C—C807—H80D108.0
N328—C380—N326124.8 (14)C812—C807—C808111.3 (19)
N328—C380—C388118.7 (13)C812—C807—H80C109.4
N326—C380—C388116.4 (14)C812—C807—H80D109.4
C310—C309—C307119.8 (15)C807—C812—H81A109.1
C310—C309—C313118.0 (17)C807—C812—H81B109.1
C313—C309—C307122.2 (17)H81A—C812—H81B107.9
C316—C317—H317120.5C811—C812—C807112.3 (19)
C318—C317—C316119.0 (18)C811—C812—H81A109.1
C318—C317—H317120.5C811—C812—H81B109.1
C12A—O3A—C15A117 (2)C812—C811—H81C109.2
C349—C345—C343123.0 (15)C812—C811—H81D109.2
C346—C345—C349113.8 (16)C812—C811—C810111.9 (19)
C346—C345—C343123.2 (17)H81C—C811—H81D107.9
C320—C321—C324122.4 (18)C810—C811—H81C109.2
C320—C321—C322116 (2)C810—C811—H81D109.2
C322—C321—C324121 (2)C811—C810—H81E109.1
C357—C356—C355121 (2)C811—C810—H81F109.1
C357—C356—H356119.7H81E—C810—H81F107.9
C355—C356—H356119.7C809—C810—C811112 (2)
N327—C379—C381117.9 (14)C809—C810—H81E109.1
N328—C379—N327122.8 (14)C809—C810—H81F109.1
N328—C379—C381119.0 (15)C808—C809—H80E109.1
C328—C327—C325124 (2)C808—C809—H80F109.1
C328—C327—C331115 (2)C810—C809—C808112.3 (19)
C331—C327—C325121 (3)C810—C809—H80E109.1
N301—C305—C304122.4 (18)C810—C809—H80F109.1
N301—C305—H305118.8H80E—C809—H80F107.9
C304—C305—H305118.8H80G—C806—H80H108.1
N318—C354—H354118.8C805—C806—H80G109.5
N318—C354—C353122.4 (17)C805—C806—H80H109.5
C353—C354—H354118.8C805—C806—C801111 (2)
C375—C376—H376120.3C801—C806—H80G109.5
C377—C376—C375119.4 (16)C801—C806—H80H109.5
C377—C376—H376120.3C806—C805—H80I109.3
C327—C328—H328117.1C806—C805—H80J109.3
C327—C328—C329126 (2)C806—C805—C804111.5 (19)
C329—C328—H328117.1H80I—C805—H80J108.0
C13A—O1A—H1A109.5C804—C805—H80I109.3
C303—C302—H302120.0C804—C805—H80J109.3
C303—C302—C301120.0 (16)C805—C804—H80K109.5
C301—C302—H302120.0C805—C804—H80L109.5
N313—C341—C340117.8 (19)H80K—C804—H80L108.1
N313—C341—H341121.1C803—C804—C805110.9 (19)
C340—C341—H341121.1C803—C804—H80K109.5
C8A—O2A—C14A116 (2)C803—C804—H80L109.5
N323—C366—H366117.4C804—C803—H80M109.7
N323—C366—C367125.1 (19)C804—C803—H80N109.7
C367—C366—H366117.4C804—C803—C802109.9 (19)
C369—C370—C362122 (2)H80M—C803—H80N108.2
C369—C370—C371119 (3)C802—C803—H80M109.7
C371—C370—C362120 (2)C802—C803—H80N109.7
N320—C362—C370118 (2)C803—C802—H80O109.5
N322—C362—N320128 (3)C803—C802—H80P109.5
N322—C362—C370115 (2)C803—C802—C801110.6 (18)
N306—C314—H314117.7H80O—C802—H80P108.1
N306—C314—C315125 (2)C801—C802—H80O109.5
C315—C314—H314117.7C801—C802—H80P109.5
N308—C326—N310127 (2)C806—C801—C802110.7 (19)
N308—C326—C334117 (2)C806—C801—H80Q109.5
N310—C326—C334116.3 (19)C806—C801—H80R109.5
C321—C320—H320118.2C802—C801—H80Q109.5
C321—C320—C319124 (2)C802—C801—H80R109.5
C319—C320—H320118.2H80Q—C801—H80R108.1
N307—C319—C320120 (2)
Zn38iv—N336—C404—C405173.1 (13)C317—C316—C315—C3140 (4)
Zn38iv—N336—C408—C407174.2 (17)O3A—C12A—C11A—C10A180 (2)
Zn38—N329—C384—C385178 (2)O3A—C12A—C7A—C4A2 (3)
Zn38—N329—C383—C382179 (2)O3A—C12A—C7A—C8A179.5 (19)
Zn39—N331—C395—C394178.7 (14)C345—C349—C348—N3174 (4)
Zn39—N331—C391—C392177 (2)C321—C320—C319—N3073 (4)
Zn39—N330—C390—C389175 (2)C356—C357—C360—N3213 (3)
Zn39—N330—C386—C387176 (2)C356—C357—C360—N320178.8 (19)
Zn36—N323—C365—C364175.4 (15)C356—C357—C358—C3594 (4)
Zn36—N323—C366—C367175.4 (18)C379—N327—C378—N3262 (3)
Zn36v—N317—C347—C346173 (2)C379—N327—C378—C375172.5 (18)
Zn36v—N317—C348—C349172 (2)C379—N328—C380—N3262 (3)
Zn35—N319—C355—C356172.0 (14)C379—N328—C380—C388174 (2)
Zn35—N319—C359—C358172 (2)C379—C381—C382—C383179 (2)
Zn35—N318—C354—C353173 (2)C327—C328—C329—N3110 (3)
Zn35—N318—C350—C351172 (3)C305—N301—C301—C3023 (5)
Zn33—N307—C319—C320178.8 (17)C354—N318—C350—C3512 (5)
Zn33—N307—C323—C322174 (3)C376—C375—C374—C3732 (3)
Zn33—N306—C314—C315177 (2)C328—C327—C331—C3300 (4)
Zn33—N306—C318—C317176 (2)C302—C303—C304—C3052 (4)
Zn34—N313—C341—C340178 (2)C341—N313—C337—C3383 (4)
Zn34—N313—C337—C338180 (2)C366—N323—C365—C3648 (3)
Zn34—N312—C336—C335170 (3)C370—C369—C368—N3241 (4)
Zn34—N312—C332—C333177 (3)C362—N320—C360—N3212 (3)
Zn37—N325—C373—C374177.6 (19)C362—N320—C360—C357173.3 (17)
Zn37—N325—C377—C376178 (2)C362—N322—C361—N3212 (2)
Zn37—N324—C372—C371178 (2)C362—N322—C361—C363177.5 (17)
Zn37—N324—C368—C369178.6 (19)C362—C370—C369—C368178 (2)
Zn32—N305—C312—C313178.2 (19)C362—C370—C371—C372178 (2)
Zn32—N305—C311—C310180 (100)C314—N306—C318—C3173 (4)
Zn32vi—N335—C402—C403173 (3)C326—N308—C324—N3093 (3)
Zn32vi—N335—C401—C400175 (3)C326—N308—C324—C321176.1 (18)
Zn31—N301—C305—C304168 (2)C326—N310—C325—N3091 (3)
Zn31—N301—C301—C302169 (2)C326—N310—C325—C327174.2 (18)
Zn31iv—N311—C329—C328174.1 (14)C326—C334—C335—C336179 (3)
Zn31iv—N311—C330—C331174 (2)C326—C334—C333—C332175 (3)
N332—C398—N334—C3971 (2)C320—C321—C322—C3233 (5)
N332—C398—C406—C40510 (2)C319—N307—C323—C3225 (6)
N332—C398—C406—C407167.6 (16)C334—C335—C336—N3126 (6)
N332—C396—N333—C3973 (3)C334—C333—C332—N3128 (6)
N332—C396—C393—C39423 (2)C399—C403—C402—N3350 (5)
N332—C396—C393—C392150 (2)C346—C345—C343—N3150 (4)
N327—C378—C375—C376165 (2)C346—C345—C343—N316178 (2)
N327—C378—C375—C37413 (3)C374—C375—C376—C3772 (4)
N336—C408—C407—C4061 (3)C367—C363—C361—N321174.3 (16)
N326—C378—C375—C37610 (3)C367—C363—C361—N3226 (3)
N326—C378—C375—C374172 (2)C367—C363—C364—C3657 (3)
N302—C306—C303—C3042 (3)C377—N325—C373—C3745 (4)
N302—C306—C303—C302176 (2)C337—N313—C341—C3404 (4)
N302—C308—C316—C317179 (2)C397—C399—C403—C402178 (3)
N302—C308—C316—C3155 (3)C397—C399—C400—C401179 (3)
N303—C306—C303—C304179 (2)C389—C388—C380—N32812 (3)
N303—C306—C303—C3023 (3)C389—C388—C380—N326171 (2)
N303—C307—C309—C31011 (3)C389—C388—C387—C3863 (4)
N303—C307—C309—C313170 (2)C343—N315—C342—N3142 (4)
N319—C355—C356—C3572 (3)C343—N315—C342—C339174 (2)
N319—C359—C358—C3571 (4)C343—N316—C344—N3140 (3)
C398—N332—C396—N3331 (2)C343—N316—C344—C352178 (2)
C398—N332—C396—C393177.2 (14)C343—C345—C346—C347178 (3)
C398—N334—C397—N3333 (2)C312—N305—C311—C3102 (4)
C398—N334—C397—C399180.0 (15)C351—C352—C353—C3542 (4)
C398—C406—C405—C404174.7 (16)C383—N329—C384—C3854 (4)
C398—C406—C407—C408174.1 (18)C353—C352—C351—C3502 (5)
N331—C395—C394—C3931 (3)C364—C363—C361—N3211 (3)
N331—C391—C392—C3937 (5)C364—C363—C361—N322178.2 (17)
N334—C398—C406—C405167.6 (17)C364—C363—C367—C3667 (3)
N334—C398—C406—C40714 (2)C315—C316—C317—C3180 (4)
N329—C383—C382—C3810 (4)C311—N305—C312—C3134 (4)
N330—C390—C389—C3883 (4)C318—N306—C314—C3153 (4)
N325—C373—C374—C3755 (4)C3A—C2A—C1A—C6A1 (4)
N313—C337—C338—C3391 (4)C3A—C4A—C5A—C6A3 (4)
N309—C324—C321—C32016 (3)C3A—C4A—C5A—C13A178 (3)
N309—C324—C321—C322162 (2)C3A—C4A—C7A—C12A107 (2)
N309—C325—C327—C3286 (3)C3A—C4A—C7A—C8A70 (3)
N309—C325—C327—C331168 (2)C301—N301—C305—C3044 (4)
N316—C344—C352—C351169 (3)C338—C339—C342—N3156 (4)
N316—C344—C352—C35311 (4)C338—C339—C342—N314170 (2)
N305—C312—C313—C3095 (4)C338—C339—C340—C3410 (4)
N305—C311—C310—C3091 (5)C382—C381—C379—N3276 (3)
C396—N332—C398—N3343 (2)C382—C381—C379—N328179 (2)
C396—N332—C398—C406174.6 (13)C310—C309—C313—C3124 (4)
C396—N333—C397—N3345 (3)C408—N336—C404—C4053 (3)
C396—N333—C397—C399178.1 (16)C350—N318—C354—C3533 (4)
C396—C393—C392—C391173 (3)C407—C406—C405—C4043 (3)
N333—C396—C393—C394158.3 (18)C387—C388—C380—N328173 (2)
N333—C396—C393—C39228 (3)C387—C388—C380—N3263 (3)
N304—C308—C316—C3170 (3)C387—C388—C389—C3903 (3)
N304—C308—C316—C315177 (2)C329—N311—C330—C3313 (5)
N304—C307—C309—C310177 (2)C329—N311—C330—Zn51iv174 (3)
N304—C307—C309—C3133 (4)C386—N330—C390—C3893 (4)
N314—C344—C352—C35110 (3)C372—N324—C368—C3693 (4)
N314—C344—C352—C353170 (2)C2A—C3A—C4A—C5A2 (4)
N323—C365—C364—C3631 (3)C2A—C3A—C4A—C7A178 (2)
N323—C366—C367—C3630 (3)C369—C370—C362—N32020 (3)
N307—C323—C322—C3217 (6)C369—C370—C362—N322155 (2)
C378—N327—C379—N3281 (3)C369—C370—C371—C3720 (4)
C378—N327—C379—C381175.1 (19)C4A—C3A—C2A—C1A1 (4)
C378—N326—C380—N3280 (3)C4A—C5A—C13A—O1A157 (2)
C378—N326—C380—C388176.7 (19)C4A—C7A—C8A—O2A4 (3)
C378—C375—C376—C377176 (2)C4A—C7A—C8A—C9A178 (2)
C378—C375—C374—C373180 (2)C313—C309—C310—C3113 (4)
N308—C324—C321—C320165 (2)C403—C399—C397—N33417 (3)
N308—C324—C321—C32217 (3)C403—C399—C397—N333166 (2)
N308—C326—C334—C335169 (3)C403—C399—C400—C4013 (4)
N308—C326—C334—C33312 (4)C391—N331—C395—C3945 (3)
N318—C354—C353—C3523 (4)C359—N319—C355—C3561 (3)
N311—C330—C331—C3272 (5)C359—N319—Zn55—I509170 (2)
C406—C398—N334—C397176.3 (14)C359—N319—Zn55—I5109 (6)
C406—C405—C404—N3360 (3)C358—C357—C360—N321179 (2)
C339—C340—C341—N3133 (4)C358—C357—C360—N3203 (3)
C405—C406—C407—C4084 (3)C358—C357—C356—C3554 (3)
C360—N321—C361—N3222 (2)C335—C334—C333—C3324 (5)
C360—N321—C361—C363177.9 (14)C6A—C5A—C13A—O1A28 (4)
C360—N320—C362—N3222 (3)C1A—C6A—C5A—C4A4 (4)
C360—N320—C362—C370176.5 (17)C1A—C6A—C5A—C13A179 (3)
C360—C357—C356—C355173.6 (18)C330—N311—C329—C3282 (3)
C360—C357—C358—C359174 (2)C402—N335—C401—C4000 (5)
C344—N316—C343—N3153 (4)C401—N335—C402—C4031 (5)
C344—N316—C343—C345175 (2)C371—C370—C362—N320158 (2)
C344—N314—C342—N3154 (4)C371—C370—C362—N32226 (3)
C344—N314—C342—C339172 (2)C371—C370—C369—C3680 (4)
C344—C352—C351—C350178 (3)C368—N324—C372—C3713 (4)
C344—C352—C353—C354178 (2)C12A—C11A—C10A—C9A1 (3)
N306—C314—C315—C3162 (4)C12A—C7A—C8A—O2A179.3 (17)
C306—N302—C308—N3042 (3)C12A—C7A—C8A—C9A1 (3)
C306—N302—C308—C316177 (2)C333—C334—C335—C3362 (5)
C306—N303—C307—N3043 (3)C336—N312—C332—C3334 (5)
C306—N303—C307—C309168.9 (19)C400—C399—C397—N334168 (2)
C306—C303—C304—C305180 (2)C400—C399—C397—N33310 (3)
C306—C303—C302—C301179 (3)C400—C399—C403—C4022 (4)
C385—C381—C379—N327175 (2)C331—C327—C328—C3290 (4)
C385—C381—C379—N3280 (3)C11A—C12A—C7A—C4A177.1 (19)
C385—C381—C382—C3830 (4)C11A—C12A—C7A—C8A0 (2)
N317—C347—C346—C3451 (5)C5A—C4A—C7A—C12A73 (3)
C390—N330—C386—C3874 (4)C5A—C4A—C7A—C8A110 (2)
C361—N321—C360—N3202 (2)C5A—C6A—C1A—C2A2 (4)
C361—N321—C360—C357173.5 (15)C332—N312—C336—C3352 (6)
C361—N322—C362—N3202 (3)C323—N307—C319—C3200 (4)
C361—N322—C362—C370176.8 (16)C14A—O2A—C8A—C7A174 (2)
C361—C363—C367—C366177.0 (18)C14A—O2A—C8A—C9A5 (3)
C361—C363—C364—C365177.2 (17)C7A—C4A—C5A—C6A176 (2)
N310—C325—C327—C328168 (2)C7A—C4A—C5A—C13A1 (4)
N310—C325—C327—C33119 (3)C7A—C12A—C11A—C10A0.2 (18)
N310—C326—C334—C33510 (4)C8A—C9A—C10A—C11A2 (3)
N310—C326—C334—C333169 (3)C322—C321—C320—C3191 (4)
N335—C401—C400—C3992 (5)Zn48iv—N336—C404—C405174.1 (13)
C342—N315—C343—N3162 (4)Zn48iv—N336—C408—C407175.0 (17)
C342—N315—C343—C345176 (2)Zn48—N329—C384—C385171 (2)
C342—N314—C344—N3163 (4)Zn48—N329—C383—C382172 (2)
C342—N314—C344—C352175 (2)Zn46—N323—C365—C364170.9 (16)
C342—C339—C340—C341180 (2)Zn46—N323—C366—C367171.0 (18)
C342—C339—C338—C337178 (2)Zn46v—N317—C347—C346170 (2)
C375—C376—C377—N3253 (4)Zn46v—N317—C348—C349168 (2)
C404—N336—C408—C4073 (3)Zn49—N331—C395—C394177.6 (14)
C303—C304—C305—N3012 (4)Zn49—N331—C391—C392179 (2)
C303—C302—C301—N3011 (5)Zn49—N330—C390—C389174 (2)
C308—N302—C306—N3030 (3)Zn49—N330—C386—C387176 (2)
C308—N302—C306—C303178.5 (18)Zn43—N307—C319—C320178.9 (18)
C308—N304—C307—N3032 (3)Zn43—N307—C323—C322176 (3)
C308—N304—C307—C309170 (2)Zn43—N306—C314—C315172 (2)
C308—C316—C317—C318177 (2)Zn43—N306—C318—C317173 (2)
C308—C316—C315—C314177 (2)Zn45—N319—C355—C356171.8 (14)
C324—N309—C325—N3103 (3)Zn45—N319—C359—C358171 (2)
C324—N309—C325—C327169.7 (17)Zn45—N318—C354—C353171 (2)
C324—N308—C326—N3102 (3)Zn45—N318—C350—C351171 (3)
C324—N308—C326—C334176.7 (18)Zn42—N305—C312—C313175 (2)
C324—C321—C320—C319179 (2)Zn42—N305—C311—C310177 (2)
C324—C321—C322—C323175 (3)Zn42vi—N335—C402—C403178 (3)
C388—C387—C386—N3304 (4)Zn42vi—N335—C401—C400176 (3)
N324—C372—C371—C3701 (4)Zn41—N301—C305—C304174 (2)
C325—N309—C324—N3086 (3)Zn41—N301—C301—C302172 (2)
C325—N309—C324—C321173.7 (17)Zn41iv—N311—C329—C328172.4 (16)
C325—N310—C326—N3084 (3)Zn41iv—N311—C330—C331176 (3)
C325—N310—C326—C334174.5 (18)Zn56—N317—C347—C346143 (3)
C325—C327—C328—C329174 (2)Zn56—N317—C348—C349135 (3)
C325—C327—C331—C330174 (3)Zn44—N313—C341—C340178.8 (19)
C395—N331—C391—C3929 (4)Zn44—N313—C337—C338180 (2)
C395—C394—C393—C396176.4 (17)Zn44—N312—C336—C335175 (3)
C395—C394—C393—C3923 (3)Zn44—N312—C332—C333179 (3)
C384—N329—C383—C3822 (4)Zn51—N301—C305—C304153 (3)
C384—C385—C381—C379180 (2)Zn51—N301—C301—C302145 (4)
C384—C385—C381—C3821 (4)Zn51iv—N311—C329—C328168 (7)
C307—N303—C306—N3022 (3)Zn51iv—N311—C330—C331177 (4)
C307—N303—C306—C303176.5 (18)Zn26—N307—C319—C320175 (3)
C307—N304—C308—N3021 (3)Zn26—N307—C323—C322168 (4)
C307—N304—C308—C316177 (2)Zn26—N306—C314—C315147 (4)
C307—C309—C310—C311178 (3)Zn26—N306—C318—C317151 (4)
C307—C309—C313—C312176 (2)Zn55—N319—C355—C356167 (6)
C347—N317—C348—C3495 (4)Zn55—N319—C359—C358174 (4)
C394—C393—C392—C3911 (4)C10A—C9A—C8A—O2A180 (2)
C381—C385—C384—N3294 (4)C10A—C9A—C8A—C7A2 (3)
C373—N325—C377—C3760 (4)Zn47—N325—C373—C374176 (2)
C316—C317—C318—N3061 (4)Zn47—N325—C377—C376180 (100)
C349—C345—C346—C3470 (4)Zn47—N324—C372—C371172 (2)
C349—C345—C343—N315179 (2)Zn47—N324—C368—C369169.8 (19)
C349—C345—C343—N3161 (4)Zn57—N325—C373—C374179 (4)
C304—C303—C302—C3013 (4)Zn57—N325—C377—C376177 (4)
C340—C339—C342—N315174 (2)Zn57—N324—C372—C371177 (4)
C340—C339—C342—N31410 (3)Zn57—N324—C368—C369178 (3)
C340—C339—C338—C3372 (4)C15A—O3A—C12A—C11A3 (3)
C348—N317—C347—C3464 (4)C15A—O3A—C12A—C7A176 (2)
C348—C349—C345—C3461 (4)Zn61—N301—C305—C304137 (4)
C348—C349—C345—C343180 (3)Zn61—N301—C301—C302140 (4)
C352—C351—C350—N3181 (5)C808—C807—C812—C81154 (5)
C355—N319—C359—C3582 (4)C807—C808—C809—C81054 (5)
C355—N319—Zn55—I5093 (7)C807—C812—C811—C81053 (5)
C355—N319—Zn55—I510176 (3)C812—C811—C810—C80952 (5)
C393—C396—N333—C397179.2 (15)C811—C810—C809—C80853 (5)
C365—N323—C366—C3677 (3)C809—C808—C807—C81255 (5)
C380—N328—C379—N3273 (3)C806—C805—C804—C80356 (4)
C380—N328—C379—C381177.0 (19)C805—C806—C801—C80256 (4)
C380—N326—C378—N3273 (3)C805—C804—C803—C80257 (4)
C380—N326—C378—C375171.7 (19)C804—C803—C802—C80158 (4)
C380—C388—C389—C390178 (2)C803—C802—C801—C80658 (4)
C380—C388—C387—C386178 (2)C801—C806—C805—C80455 (5)
Symmetry codes: (i) x, y+2, z1/2; (ii) x, y+1, z1/2; (iii) x1/2, y+5/2, z1/2; (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
C36H24I6N12Zn3F(000) = 5856
Mr = 1582.18Dx = 1.361 Mg m3
Monoclinic, C2/cCu Kα radiation, λ = 1.54184 Å
a = 34.4567 (17) ÅCell parameters from 7111 reflections
b = 15.0045 (4) Åθ = 3.0–67.7°
c = 30.444 (2) ŵ = 20.13 mm1
β = 101.219 (6)°T = 100 K
V = 15438.9 (14) Å3Block, colourless
Z = 80.2 × 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 HF8775 reflections with I > 2σ(I)
Varimax focusing mirrors monochromatorRint = 0.060
Detector resolution: 10 pixels mm-1θmax = 68.3°, θmin = 2.6°
profile data from ω–scansh = 4135
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 = 1815
Tmin = 0.123, Tmax = 0.469l = 3636
51251 measured reflections
Refinement top
Refinement on F2Primary atom site location: dual
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.079H-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 reflectionsΔρmax = 1.05 e Å3
625 parametersΔρmin = 0.73 e Å3
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
xyzUiso*/UeqOcc. (<1)
I3040.47851 (18)0.3517 (5)0.3714 (2)0.195 (3)0.4304
I3030.37809 (18)0.2688 (3)0.4388 (2)0.197 (3)0.4304
I5020.1279 (5)0.2756 (13)0.0584 (6)0.080*0.0336 (15)
I5010.1676 (6)0.4677 (13)0.0341 (5)0.080*0.0336 (15)
I3050.26919 (14)0.7649 (3)0.71178 (13)0.1017 (9)0.4206
I3060.37568 (17)0.8415 (3)0.80916 (17)0.1170 (12)0.4206
Zn320.41938 (13)0.3784 (3)0.40678 (19)0.078 (3)0.4304
Zn510.1422 (10)0.4335 (18)0.0365 (6)0.080*0.0336 (15)
Zn330.32972 (17)0.8602 (4)0.7325 (2)0.0861 (19)0.4206
N3040.31929 (19)0.6808 (4)0.2502 (3)0.085 (2)
N3020.2803 (2)0.5520 (4)0.2263 (3)0.087 (2)
N3090.4801 (2)0.7714 (5)0.5262 (2)0.087 (2)
N3080.4279 (2)0.7231 (5)0.5609 (3)0.091 (2)
N3070.4357 (3)0.4807 (5)0.4526 (3)0.089 (2)
N3060.3801 (2)0.4502 (4)0.3592 (3)0.091 (2)
N3030.2667 (2)0.6896 (4)0.1876 (3)0.092 (2)
N3100.4620 (2)0.8568 (5)0.5847 (3)0.091 (2)
N3110.5810 (3)1.0104 (5)0.5507 (4)0.108 (3)
C3270.5172 (3)0.9012 (5)0.5513 (4)0.084 (3)
N3010.1700 (2)0.4697 (4)0.1011 (3)0.111 (3)
N3050.3132 (3)1.0053 (5)0.2226 (5)0.127 (4)
C3200.4725 (3)0.6124 (5)0.4764 (3)0.083 (3)
H3200.4932420.6522650.4735380.099*
C3210.4474 (3)0.6298 (6)0.5053 (3)0.080 (2)
C3260.4342 (3)0.7966 (5)0.5867 (3)0.084 (2)
C3190.4663 (3)0.5338 (6)0.4512 (3)0.088 (2)
H3190.4844510.5179940.4327290.106*
C3250.4848 (3)0.8391 (5)0.5539 (3)0.083 (2)
C3030.2301 (3)0.5587 (5)0.1601 (4)0.092 (3)
C3060.2608 (3)0.6033 (5)0.1922 (3)0.094 (3)
C3240.4522 (3)0.7140 (5)0.5322 (3)0.082 (2)
C3070.2951 (3)0.7255 (5)0.2174 (4)0.093 (3)
N3120.3582 (4)0.8419 (5)0.6794 (5)0.129 (4)
C3080.3094 (2)0.5939 (4)0.2530 (3)0.082 (2)
C3290.5661 (3)0.9626 (6)0.5151 (4)0.096 (3)
H3290.5771020.9669410.4888790.115*
C3160.3346 (2)0.5423 (5)0.2902 (3)0.084 (2)
C3280.5348 (3)0.9065 (6)0.5157 (4)0.098 (3)
H3280.5252400.8704150.4902220.117*
C3140.3511 (3)0.4107 (5)0.3315 (4)0.108 (4)
H3140.3463360.3493380.3361300.130*
C3090.3019 (3)0.8228 (5)0.2175 (4)0.094 (3)
C3340.4082 (3)0.8119 (6)0.6190 (4)0.091 (3)
C3050.1920 (3)0.4274 (6)0.1356 (4)0.118 (4)
H3050.1866680.3661760.1398530.142*
C3150.3272 (3)0.4536 (5)0.2959 (4)0.108 (4)
H3150.3066030.4231090.2763520.130*
C3230.4135 (5)0.4940 (8)0.4804 (6)0.129 (5)
H3230.3943700.4500760.4834630.155*
C3040.2218 (3)0.4673 (5)0.1654 (4)0.110 (4)
H3040.2367770.4340260.1893780.132*
C3010.1780 (3)0.5563 (7)0.0954 (4)0.120 (4)
H3010.1636770.5867890.0700600.144*
C3100.2763 (3)0.8778 (6)0.1901 (5)0.119 (4)
H3100.2542770.8550320.1695090.143*
C3220.4162 (4)0.5749 (8)0.5083 (4)0.117 (4)
H3220.3977050.5880520.5268630.141*
C3110.2845 (4)0.9716 (7)0.1940 (6)0.129 (5)
H3110.2677511.0109940.1744080.155*
C3120.3367 (4)0.9533 (7)0.2456 (7)0.147 (6)
H3120.3594170.9789510.2639920.176*
C3180.3853 (4)0.5347 (7)0.3535 (5)0.143 (6)
H3180.4051690.5643840.3743070.171*
C3020.2063 (3)0.6023 (6)0.1251 (4)0.124 (5)
H3020.2094340.6646240.1213090.148*
C3170.3637 (4)0.5841 (6)0.3190 (5)0.134 (5)
H3170.3691980.6454610.3155590.161*
C3310.5319 (4)0.9512 (11)0.5908 (6)0.153 (6)
H3310.5211580.9481650.6172140.183*
C3320.3497 (6)0.7845 (10)0.6460 (7)0.155 (6)
H3320.3260910.7506990.6442330.186*
C3130.3331 (3)0.8615 (6)0.2472 (5)0.121 (4)
H3130.3512520.8264990.2676750.145*
C3350.4170 (4)0.8760 (9)0.6511 (7)0.140 (5)
H3350.4387760.9152990.6522900.168*
C3360.3912 (5)0.8804 (12)0.6830 (7)0.150 (6)
H3360.3998810.9152860.7090690.180*
C3330.3712 (4)0.7690 (7)0.6141 (5)0.121 (4)
H3330.3618190.7308880.5893940.145*
I3020.11354 (5)0.26014 (5)0.08658 (8)0.1885 (10)0.9147 (18)
Zn310.12906 (5)0.40607 (10)0.05330 (8)0.1225 (8)0.9147 (18)
I3010.15185 (4)0.42329 (15)0.02022 (7)0.1876 (9)0.9147 (18)
I4050.2577 (2)0.7778 (4)0.6923 (2)0.130 (2)0.3262
Zn430.3194 (4)0.8640 (10)0.7214 (5)0.182 (9)0.3262
I4060.3615 (3)0.8312 (5)0.7992 (2)0.152 (4)0.3262
I4040.47574 (7)0.3501 (2)0.36583 (6)0.0845 (6)0.5428
I4030.38430 (8)0.26200 (16)0.44504 (9)0.0876 (5)0.5428
Zn420.41955 (15)0.3779 (3)0.40628 (14)0.107 (3)0.5428
I5030.3577 (8)0.287 (2)0.4444 (9)0.080*0.0268
I5040.4592 (8)0.325 (2)0.3862 (10)0.080*0.0268
Zn520.4027 (7)0.395 (3)0.4157 (6)0.080*0.0268
I5050.2449 (2)0.7853 (6)0.6661 (3)0.172 (4)0.2532
I5060.3444 (4)0.7984 (4)0.7778 (4)0.213 (5)0.2532
Zn530.3152 (4)0.8484 (10)0.7098 (10)0.162 (7)0.2532
I4010.1529 (3)0.4161 (8)0.0113 (5)0.080*0.0517 (12)
I4020.1162 (4)0.2539 (9)0.1143 (4)0.080*0.0517 (12)
Zn410.1314 (7)0.4007 (17)0.0882 (9)0.080*0.0517 (12)
C3300.5652 (5)1.0070 (12)0.5862 (6)0.160 (7)
H3300.5762581.0438190.6108700.193*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
I3040.186 (5)0.130 (4)0.234 (6)0.089 (3)0.045 (4)0.026 (3)
I3030.227 (5)0.066 (2)0.233 (5)0.053 (2)0.117 (3)0.030 (2)
I3050.1212 (18)0.0458 (10)0.133 (2)0.0157 (10)0.0121 (15)0.0087 (13)
I3060.165 (2)0.0548 (12)0.1099 (15)0.0102 (13)0.0257 (14)0.0101 (10)
Zn320.065 (3)0.043 (4)0.118 (5)0.005 (2)0.001 (3)0.012 (3)
Zn330.107 (3)0.030 (3)0.112 (2)0.001 (2)0.000 (3)0.0009 (19)
N3040.080 (4)0.032 (3)0.125 (5)0.006 (3)0.025 (4)0.005 (3)
N3020.082 (4)0.035 (3)0.121 (5)0.008 (3)0.034 (4)0.006 (3)
N3090.087 (4)0.067 (4)0.089 (4)0.004 (3)0.025 (4)0.009 (4)
N3080.094 (5)0.058 (4)0.103 (5)0.013 (3)0.026 (5)0.007 (4)
N3070.096 (5)0.064 (4)0.095 (5)0.010 (4)0.016 (4)0.006 (4)
N3060.093 (4)0.048 (3)0.112 (5)0.013 (3)0.027 (4)0.001 (4)
N3030.089 (4)0.049 (3)0.121 (5)0.014 (3)0.022 (4)0.011 (4)
N3100.090 (4)0.055 (4)0.112 (5)0.007 (3)0.020 (4)0.004 (4)
N3110.090 (5)0.059 (4)0.156 (8)0.017 (4)0.023 (5)0.008 (5)
C3270.085 (5)0.041 (4)0.108 (6)0.001 (3)0.025 (5)0.008 (4)
N3010.100 (5)0.049 (3)0.149 (7)0.029 (3)0.066 (5)0.030 (4)
N3050.133 (7)0.045 (4)0.190 (10)0.010 (5)0.002 (7)0.000 (6)
C3200.077 (4)0.043 (4)0.108 (6)0.010 (3)0.033 (5)0.002 (4)
C3210.079 (5)0.063 (5)0.083 (5)0.002 (4)0.022 (4)0.003 (4)
C3260.080 (5)0.058 (4)0.098 (5)0.015 (4)0.019 (5)0.001 (4)
C3190.076 (5)0.076 (5)0.098 (5)0.001 (4)0.022 (4)0.007 (5)
C3250.080 (5)0.056 (4)0.097 (5)0.014 (4)0.023 (5)0.004 (4)
C3030.080 (5)0.047 (4)0.133 (7)0.013 (3)0.020 (5)0.005 (5)
C3060.109 (6)0.043 (4)0.108 (6)0.021 (4)0.035 (5)0.003 (4)
C3240.086 (5)0.051 (4)0.095 (5)0.015 (4)0.022 (5)0.012 (4)
C3070.101 (6)0.033 (3)0.130 (7)0.006 (4)0.017 (6)0.003 (4)
N3120.172 (10)0.040 (4)0.188 (11)0.002 (5)0.069 (9)0.002 (5)
C3080.081 (4)0.033 (3)0.118 (6)0.004 (3)0.017 (4)0.006 (4)
C3290.094 (5)0.062 (5)0.117 (7)0.007 (4)0.018 (5)0.004 (5)
C3160.087 (5)0.042 (3)0.104 (5)0.006 (3)0.028 (4)0.005 (4)
C3280.094 (6)0.057 (5)0.123 (8)0.016 (4)0.024 (6)0.013 (5)
C3140.131 (7)0.039 (4)0.120 (7)0.008 (4)0.062 (6)0.002 (4)
C3090.102 (6)0.031 (3)0.134 (7)0.005 (3)0.016 (5)0.004 (4)
C3340.081 (5)0.061 (5)0.119 (7)0.009 (4)0.011 (5)0.008 (5)
C3050.106 (6)0.051 (4)0.162 (10)0.010 (4)0.059 (7)0.009 (6)
C3150.117 (7)0.042 (4)0.128 (7)0.005 (4)0.065 (6)0.000 (5)
C3230.139 (10)0.074 (7)0.156 (11)0.023 (7)0.014 (10)0.021 (8)
C3040.108 (6)0.043 (4)0.148 (8)0.001 (4)0.055 (6)0.000 (5)
C3010.117 (7)0.067 (5)0.144 (9)0.024 (5)0.052 (7)0.009 (6)
C3100.107 (6)0.044 (4)0.184 (12)0.010 (4)0.027 (7)0.021 (6)
C3220.134 (8)0.093 (7)0.122 (8)0.058 (7)0.017 (7)0.029 (7)
C3110.128 (9)0.054 (5)0.193 (13)0.029 (6)0.003 (9)0.033 (7)
C3120.136 (9)0.053 (5)0.232 (17)0.018 (6)0.016 (10)0.001 (8)
C3180.142 (9)0.061 (5)0.171 (11)0.007 (5)0.102 (9)0.008 (6)
C3020.125 (7)0.049 (4)0.154 (9)0.008 (5)0.079 (7)0.006 (5)
C3170.142 (9)0.053 (5)0.163 (10)0.016 (5)0.077 (8)0.018 (6)
C3310.136 (10)0.134 (11)0.190 (14)0.072 (9)0.035 (10)0.068 (11)
C3320.172 (14)0.097 (9)0.195 (16)0.014 (9)0.035 (13)0.034 (11)
C3130.116 (7)0.051 (5)0.172 (11)0.006 (5)0.035 (7)0.001 (6)
C3350.110 (8)0.104 (9)0.207 (15)0.015 (7)0.035 (10)0.039 (10)
C3360.142 (11)0.121 (11)0.178 (14)0.017 (10)0.010 (11)0.050 (11)
C3330.135 (9)0.072 (6)0.158 (11)0.012 (6)0.033 (9)0.026 (7)
I3020.1728 (11)0.0530 (4)0.272 (2)0.0040 (4)0.1248 (13)0.0094 (7)
Zn310.0919 (9)0.0666 (8)0.1734 (18)0.0271 (7)0.0625 (11)0.0399 (10)
I3010.1137 (7)0.248 (2)0.1773 (14)0.0416 (10)0.0318 (8)0.1149 (14)
I4050.164 (7)0.052 (3)0.180 (7)0.041 (3)0.050 (5)0.045 (4)
Zn430.308 (19)0.031 (5)0.238 (18)0.027 (7)0.131 (13)0.009 (8)
I4060.237 (10)0.083 (5)0.145 (5)0.079 (6)0.058 (6)0.027 (4)
I4040.0855 (9)0.0789 (12)0.0778 (6)0.0198 (8)0.0117 (7)0.0016 (8)
I4030.1038 (10)0.0473 (8)0.0994 (8)0.0087 (7)0.0102 (9)0.0045 (7)
Zn420.134 (5)0.058 (4)0.092 (3)0.010 (3)0.065 (3)0.019 (2)
I5050.132 (4)0.087 (3)0.319 (11)0.061 (3)0.099 (6)0.101 (6)
I5060.274 (9)0.069 (3)0.295 (12)0.014 (4)0.053 (8)0.034 (5)
Zn530.140 (9)0.024 (4)0.36 (2)0.012 (4)0.140 (11)0.038 (7)
C3300.158 (12)0.169 (15)0.143 (11)0.111 (12)0.001 (10)0.051 (11)
Geometric parameters (Å, º) top
I304—Zn322.515 (7)C307—C3091.478 (10)
I303—Zn322.493 (7)N312—C3321.32 (2)
I502—Zn512.535 (19)N312—C3361.26 (2)
I501—Zn512.527 (18)N312—Zn432.049 (18)
I305—Zn332.506 (7)N312—Zn531.90 (2)
I306—Zn332.569 (6)C308—C3161.502 (11)
Zn32—N3072.077 (10)C329—H3290.9500
Zn32—N3062.079 (8)C329—C3281.372 (14)
Zn51—N311i2.39 (4)C316—C3151.373 (12)
Zn51—N3012.085 (19)C316—C3171.351 (13)
Zn33—N305ii2.103 (11)C328—H3280.9500
Zn33—N3122.065 (15)C314—H3140.9500
N304—C3071.350 (11)C314—C3151.387 (12)
N304—C3081.354 (10)C309—C3101.367 (13)
N302—C3061.360 (11)C309—C3131.390 (14)
N302—C3081.321 (10)C334—C3351.361 (18)
N309—C3251.311 (12)C334—C3331.409 (16)
N309—C3241.329 (12)C305—H3050.9500
N308—C3261.346 (11)C305—C3041.368 (13)
N308—C3241.332 (13)C315—H3150.9500
N307—C3191.328 (13)C323—H3230.9500
N307—C3231.261 (18)C323—C3221.475 (18)
N307—Zn422.091 (9)C304—H3040.9500
N307—Zn521.93 (2)C301—H3010.9500
N306—C3141.318 (11)C301—C3021.378 (13)
N306—C3181.297 (13)C310—H3100.9500
N306—Zn422.077 (8)C310—C3111.436 (15)
N306—Zn521.93 (2)C322—H3220.9500
N303—C3061.322 (11)C311—H3110.9500
N303—C3071.313 (12)C312—H3120.9500
N310—C3261.328 (12)C312—C3131.385 (15)
N310—C3251.359 (13)C318—H3180.9500
N311—C3291.320 (14)C318—C3171.378 (15)
N311—Zn31iii2.065 (8)C302—H3020.9500
N311—Zn41iii2.31 (3)C317—H3170.9500
N311—C3301.302 (19)C331—H3310.9500
C327—C3251.467 (13)C331—C3301.448 (19)
C327—C3281.344 (16)C332—H3320.9500
C327—C3311.424 (17)C332—C3331.35 (2)
N301—C3051.331 (13)C313—H3130.9500
N301—C3011.347 (14)C335—H3350.9500
N301—Zn312.055 (7)C335—C3361.44 (2)
N301—Zn411.67 (3)C336—H3360.9500
N305—C3111.288 (17)C333—H3330.9500
N305—C3121.238 (17)I302—Zn312.513 (3)
N305—Zn43iv1.974 (17)Zn31—I3012.525 (3)
N305—Zn53iv2.232 (16)I405—Zn432.497 (14)
C320—H3200.9500Zn43—I4062.575 (16)
C320—C3211.373 (14)I404—Zn422.523 (6)
C320—C3191.400 (13)I403—Zn422.539 (6)
C321—C3241.496 (13)I503—Zn522.512 (17)
C321—C3221.372 (14)I504—Zn522.524 (18)
C326—C3341.473 (15)I505—Zn532.697 (19)
C319—H3190.9500I506—Zn532.25 (3)
C303—C3061.454 (12)I401—Zn412.60 (3)
C303—C3041.417 (12)I402—Zn412.43 (3)
C303—C3021.377 (13)C330—H3300.9500
I303—Zn32—I304129.4 (3)C317—C316—C315120.1 (8)
N307—Zn32—I304105.6 (4)C327—C328—C329121.8 (10)
N307—Zn32—I303109.0 (4)C327—C328—H328119.1
N307—Zn32—N30698.0 (4)C329—C328—H328119.1
N306—Zn32—I304104.8 (4)N306—C314—H314118.2
N306—Zn32—I303105.7 (3)N306—C314—C315123.6 (7)
I501—Zn51—I502122.1 (11)C315—C314—H314118.2
N311i—Zn51—I50293.3 (10)C310—C309—C307120.7 (8)
N311i—Zn51—I501123.2 (12)C310—C309—C313118.0 (8)
N301—Zn51—I50294.1 (9)C313—C309—C307121.2 (8)
N301—Zn51—I501125.4 (13)C335—C334—C326120.7 (10)
N301—Zn51—N311i89.8 (10)C335—C334—C333118.0 (12)
I305—Zn33—I306120.1 (3)C333—C334—C326120.8 (10)
N305ii—Zn33—I305108.8 (4)N301—C305—H305118.2
N305ii—Zn33—I306109.6 (5)N301—C305—C304123.5 (9)
N312—Zn33—I305103.1 (5)C304—C305—H305118.2
N312—Zn33—I306113.2 (5)C316—C315—C314116.9 (7)
N312—Zn33—N305ii99.9 (5)C316—C315—H315121.6
C307—N304—C308113.5 (6)C314—C315—H315121.6
C308—N302—C306113.8 (7)N307—C323—H323118.7
C325—N309—C324114.6 (9)N307—C323—C322122.6 (12)
C324—N308—C326114.6 (8)C322—C323—H323118.7
C319—N307—Zn32122.4 (8)C303—C304—H304120.3
C319—N307—Zn42122.0 (8)C305—C304—C303119.4 (9)
C319—N307—Zn52139.8 (12)C305—C304—H304120.3
C323—N307—Zn32116.5 (7)N301—C301—H301118.8
C323—N307—C319120.9 (10)N301—C301—C302122.5 (9)
C323—N307—Zn42116.9 (7)C302—C301—H301118.8
C323—N307—Zn5297.5 (11)C309—C310—H310121.6
C314—N306—Zn32121.5 (5)C309—C310—C311116.7 (10)
C314—N306—Zn42121.3 (5)C311—C310—H310121.6
C314—N306—Zn52120.1 (11)C321—C322—C323114.7 (13)
C318—N306—Zn32120.9 (6)C321—C322—H322122.7
C318—N306—C314117.4 (7)C323—C322—H322122.7
C318—N306—Zn42121.1 (6)N305—C311—C310123.5 (10)
C318—N306—Zn52120.0 (11)N305—C311—H311118.2
C307—N303—C306116.1 (7)C310—C311—H311118.2
C326—N310—C325114.7 (8)N305—C312—H312116.8
C329—N311—Zn51iii105.0 (10)N305—C312—C313126.4 (12)
C329—N311—Zn31iii122.9 (10)C313—C312—H312116.8
C329—N311—Zn41iii149.0 (11)N306—C318—H318117.9
Zn31iii—N311—Zn51iii20.5 (5)N306—C318—C317124.2 (8)
Zn31iii—N311—Zn41iii27.2 (6)C317—C318—H318117.9
C330—N311—Zn51iii133.7 (9)C303—C302—C301120.5 (9)
C330—N311—C329120.1 (9)C303—C302—H302119.8
C330—N311—Zn31iii117.0 (8)C301—C302—H302119.8
C330—N311—Zn41iii90.5 (9)C316—C317—C318117.8 (9)
C328—C327—C325123.3 (8)C316—C317—H317121.1
C328—C327—C331120.5 (10)C318—C317—H317121.1
C331—C327—C325116.0 (11)C327—C331—H331123.8
C305—N301—Zn51134.9 (10)C327—C331—C330112.5 (15)
C305—N301—C301117.5 (7)C330—C331—H331123.8
C305—N301—Zn31123.0 (6)N312—C332—H332116.8
C305—N301—Zn41101.2 (11)N312—C332—C333126.4 (16)
C301—N301—Zn51101.4 (10)C333—C332—H332116.8
C301—N301—Zn31119.2 (6)C309—C313—C312117.1 (10)
C301—N301—Zn41137.9 (10)C309—C313—H313121.4
Zn33iv—N305—Zn53iv20.7 (8)C312—C313—H313121.4
C311—N305—Zn33iv128.6 (8)C334—C335—H335122.1
C311—N305—Zn43iv116.6 (9)C334—C335—C336115.8 (13)
C311—N305—Zn53iv108.2 (10)C336—C335—H335122.1
C312—N305—Zn33iv113.3 (9)N312—C336—C335125.8 (15)
C312—N305—C311117.9 (9)N312—C336—H336117.1
C312—N305—Zn43iv125.2 (10)C335—C336—H336117.1
C312—N305—Zn53iv132.8 (10)C334—C333—H333121.4
C321—C320—H320121.2C332—C333—C334117.2 (13)
C321—C320—C319117.6 (8)C332—C333—H333121.4
C319—C320—H320121.2N311i—Zn31—I302108.2 (3)
C320—C321—C324119.7 (8)N311i—Zn31—I301106.8 (4)
C320—C321—C322121.8 (9)N301—Zn31—N311i100.3 (3)
C322—C321—C324118.4 (11)N301—Zn31—I302106.8 (3)
N308—C326—C334117.9 (9)N301—Zn31—I301107.0 (3)
N310—C326—N308124.6 (10)I302—Zn31—I301125.00 (9)
N310—C326—C334117.6 (8)N305ii—Zn43—N312105.0 (8)
N307—C319—C320121.7 (10)N305ii—Zn43—I405115.8 (8)
N307—C319—H319119.2N305ii—Zn43—I406102.5 (7)
C320—C319—H319119.2N312—Zn43—I405107.9 (7)
N309—C325—N310125.4 (8)N312—Zn43—I406102.9 (7)
N309—C325—C327117.2 (10)I405—Zn43—I406121.1 (7)
N310—C325—C327117.4 (8)N307—Zn42—I404108.8 (4)
C304—C303—C306120.3 (8)N307—Zn42—I403106.3 (3)
C302—C303—C306123.1 (8)N306—Zn42—N30797.6 (3)
C302—C303—C304116.4 (8)N306—Zn42—I404102.2 (3)
N302—C306—C303116.0 (7)N306—Zn42—I403111.7 (3)
N303—C306—N302124.8 (7)I404—Zn42—I403126.5 (2)
N303—C306—C303119.1 (7)N307—Zn52—N306108.7 (18)
N309—C324—C321118.6 (10)N307—Zn52—I503124.2 (13)
N308—C324—N309126.0 (9)N307—Zn52—I50494.4 (13)
N308—C324—C321115.4 (8)N306—Zn52—I503114.6 (12)
N304—C307—C309114.4 (7)N306—Zn52—I50493.9 (13)
N303—C307—N304125.2 (7)I503—Zn52—I504115.4 (17)
N303—C307—C309120.3 (8)N305ii—Zn53—I505112.1 (8)
C332—N312—Zn33128.3 (12)N305ii—Zn53—I506101.0 (10)
C332—N312—Zn43120.8 (13)N312—Zn53—N305ii100.9 (8)
C332—N312—Zn53109.4 (13)N312—Zn53—I505116.9 (12)
C336—N312—Zn33115.4 (12)N312—Zn53—I506100.4 (10)
C336—N312—C332115.2 (15)I506—Zn53—I505122.4 (8)
C336—N312—Zn43124.0 (12)N311i—Zn41—I40179.8 (9)
C336—N312—Zn53135.3 (13)N311i—Zn41—I402119.8 (11)
N304—C308—C316115.3 (6)N301—Zn41—N311i104.3 (12)
N302—C308—N304126.1 (7)N301—Zn41—I40178.7 (10)
N302—C308—C316118.6 (6)N301—Zn41—I402134.1 (14)
N311—C329—H329119.8I402—Zn41—I401119.4 (11)
N311—C329—C328120.3 (12)N311—C330—C331124.7 (12)
C328—C329—H329119.8N311—C330—H330117.6
C315—C316—C308120.0 (7)C331—C330—H330117.6
C317—C316—C308119.9 (7)
Zn32—N307—C319—C320167.4 (6)C308—N302—C306—C303176.1 (10)
Zn32—N307—C323—C322166.6 (10)C308—C316—C315—C314178.7 (11)
Zn32—N306—C314—C315172.0 (10)C308—C316—C317—C318178.0 (13)
Zn32—N306—C318—C317171.2 (14)C329—N311—C330—C3312 (3)
Zn51iii—N311—C329—C328167.2 (9)C328—C327—C325—N30918.3 (12)
Zn51iii—N311—C330—C331164.1 (15)C328—C327—C325—N310161.3 (8)
Zn51—N301—C305—C304147.2 (16)C328—C327—C331—C3302 (2)
Zn51—N301—C301—C302160.2 (16)C314—N306—C318—C3173 (2)
Zn33iv—N305—C311—C310179.2 (12)C309—C310—C311—N3053 (2)
Zn33iv—N305—C312—C313178.2 (16)C334—C335—C336—N31213 (3)
Zn33—N312—C332—C333173.5 (13)C305—N301—C301—C3024 (2)
Zn33—N312—C336—C335178.4 (14)C305—N301—Zn41—N311i157.2 (11)
N304—C307—C309—C310171.3 (12)C305—N301—Zn41—I401126.6 (9)
N304—C307—C309—C3135.0 (17)C305—N301—Zn41—I4026 (2)
N304—C308—C316—C315179.8 (11)C315—C316—C317—C3180 (2)
N304—C308—C316—C3172.4 (16)C323—N307—C319—C3208.0 (14)
N302—C308—C316—C3150.0 (16)C304—C303—C306—N3020.5 (16)
N302—C308—C316—C317177.7 (12)C304—C303—C306—N303177.0 (11)
N308—C326—C334—C335168.9 (11)C304—C303—C302—C3014 (2)
N308—C326—C334—C33319.4 (13)C301—N301—C305—C3040 (2)
N307—C323—C322—C3217.0 (19)C301—N301—Zn41—N311i0 (2)
N306—C314—C315—C3160 (2)C301—N301—Zn41—I40176.1 (18)
N306—C318—C317—C3162 (3)C301—N301—Zn41—I402163.7 (15)
N303—C307—C309—C3107.4 (19)C310—C309—C313—C3122 (2)
N303—C307—C309—C313176.4 (13)C322—C321—C324—N309173.7 (9)
N310—C326—C334—C33511.8 (14)C322—C321—C324—N3087.5 (12)
N310—C326—C334—C333159.9 (9)C311—N305—C312—C3137 (3)
N311—C329—C328—C3273.0 (15)C312—N305—C311—C3106 (2)
C327—C331—C330—N3112 (3)C318—N306—C314—C3153 (2)
N301—C305—C304—C3030 (2)C302—C303—C306—N302176.5 (12)
N301—C301—C302—C3036 (2)C302—C303—C306—N3030.9 (19)
N305—C312—C313—C3096 (3)C302—C303—C304—C3051.6 (19)
C320—C321—C324—N3091.9 (11)C317—C316—C315—C3141 (2)
C320—C321—C324—N308176.9 (7)C331—C327—C325—N309156.0 (11)
C320—C321—C322—C3233.9 (16)C331—C327—C325—N31024.4 (13)
C321—C320—C319—N3074.8 (12)C331—C327—C328—C3293.1 (16)
C326—N308—C324—N3092.6 (12)C332—N312—C336—C3359 (3)
C326—N308—C324—C321176.1 (7)C332—N312—Zn53—N305ii139.4 (13)
C326—N310—C325—N3092.8 (12)C332—N312—Zn53—I50517.6 (16)
C326—N310—C325—C327177.6 (7)C332—N312—Zn53—I506117.1 (12)
C326—C334—C335—C336175.3 (12)C313—C309—C310—C3111 (2)
C326—C334—C333—C332178.0 (12)C335—C334—C333—C33210.1 (19)
C319—N307—C323—C3229.1 (18)C336—N312—C332—C3336 (3)
C319—C320—C321—C324178.6 (7)C336—N312—Zn53—N305ii38 (2)
C319—C320—C321—C3223.1 (13)C336—N312—Zn53—I505160.2 (17)
C325—N309—C324—N3084.8 (12)C336—N312—Zn53—I50665 (2)
C325—N309—C324—C321173.9 (7)C333—C334—C335—C33613 (2)
C325—N310—C326—N3080.3 (11)Zn31iii—N311—C329—C328178.3 (7)
C325—N310—C326—C334179.5 (7)Zn31iii—N311—C330—C331178.8 (16)
C325—C327—C328—C329177.1 (8)Zn31—N301—C305—C304173.8 (11)
C325—C327—C331—C330176.8 (13)Zn31—N301—C301—C302177.1 (11)
C306—N302—C308—N3043.4 (15)Zn43iv—N305—C311—C310179.0 (13)
C306—N302—C308—C316176.4 (9)Zn43iv—N305—C312—C313180.0 (15)
C306—N303—C307—N3043.6 (17)Zn43—N312—C332—C333174.6 (15)
C306—N303—C307—C309174.9 (11)Zn43—N312—C336—C335171.3 (14)
C306—C303—C304—C305177.8 (12)Zn42—N307—C319—C320167.4 (6)
C306—C303—C302—C301179.4 (13)Zn42—N307—C323—C322166.6 (10)
C324—N309—C325—N3104.9 (12)Zn42—N306—C314—C315171.5 (11)
C324—N309—C325—C327175.5 (7)Zn42—N306—C318—C317170.6 (14)
C324—N308—C326—N3100.1 (11)Zn52—N307—C319—C320153.3 (18)
C324—N308—C326—C334179.4 (7)Zn52—N307—C323—C322158.9 (15)
C324—C321—C322—C323179.4 (9)Zn52—N306—C314—C315164.3 (16)
C307—N304—C308—N3022.4 (15)Zn52—N306—C318—C317165.2 (17)
C307—N304—C308—C316177.7 (9)Zn53iv—N305—C311—C310175.0 (14)
C307—N303—C306—N3023.5 (17)Zn53iv—N305—C312—C313173.4 (16)
C307—N303—C306—C303179.4 (10)Zn53—N312—C332—C333172.6 (17)
C307—C309—C310—C311177.3 (12)Zn53—N312—C336—C335168.7 (16)
C307—C309—C313—C312178.5 (14)Zn41iii—N311—C329—C328167.1 (16)
N312—C332—C333—C3346 (3)Zn41iii—N311—C330—C331173 (2)
C308—N304—C307—N3036.3 (16)Zn41—N301—C305—C304162.6 (15)
C308—N304—C307—C309172.3 (10)Zn41—N301—C301—C302151.2 (17)
C308—N302—C306—N3036.6 (16)C330—N311—C329—C3282.3 (17)
Symmetry codes: (i) x1/2, y+3/2, z1/2; (ii) x, y+2, z+1/2; (iii) x+1/2, y+3/2, z+1/2; (iv) x, y+2, z1/2.
catena-[bis(mu-2,4,6-tri(pyridin-4-yl)-1,3,5-triazine)-hexachloro-tri-zinc (25_1_24c) top
Crystal data top
C36H24I6.006N12Zn3F(000) = 5856
Mr = 1582.18Dx = 1.379 Mg m3
Monoclinic, C2/cCu Kα radiation, λ = 1.54184 Å
a = 34.3531 (8) ÅCell parameters from 9852 reflections
b = 15.0637 (4) Åθ = 2.7–71.0°
c = 29.9781 (11) ŵ = 20.38 mm1
β = 100.634 (3)°T = 100 K
V = 15246.8 (8) Å3Block, colourless
Z = 80.29 × 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 HF10225 reflections with I > 2σ(I)
Arc)Sec VHF Varimax focusing mirrors monochromatorRint = 0.054
Detector resolution: 10 pixels mm-1θmax = 68.3°, θmin = 2.6°
profile data from ω–scansh = 4041
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 = 1418
Tmin = 0.057, Tmax = 0.299l = 3436
50575 measured reflections
Refinement top
Refinement on F2Primary atom site location: dual
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.071H-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 reflectionsΔρmax = 1.19 e Å3
614 parametersΔρmin = 1.00 e Å3
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
xyzUiso*/UeqOcc. (<1)
I3030.52541 (8)0.15359 (19)0.63808 (10)0.0753 (10)0.58 (2)
I3040.61879 (12)0.2334 (3)0.55351 (14)0.0878 (8)0.58 (2)
I4020.3890 (4)0.7402 (6)0.4204 (5)0.215 (8)0.1997
I4050.62497 (8)0.34490 (17)0.19080 (9)0.0973 (6)0.4545
I4060.73040 (7)0.26674 (18)0.29141 (9)0.1029 (6)0.4545
I4010.3466 (4)0.5644 (9)0.5254 (5)0.207 (8)0.1997
Zn320.57985 (11)0.1263 (3)0.59341 (15)0.0611 (13)0.58 (2)
Zn410.3687 (4)0.5954 (9)0.4520 (5)0.137 (11)0.1997
Zn430.66946 (14)0.3627 (4)0.26749 (17)0.0799 (10)0.4545
N3040.56914 (18)0.2226 (4)0.4388 (2)0.0752 (16)
N3100.71900 (16)0.9478 (3)0.2759 (2)0.0724 (16)
N3120.62122 (16)1.0511 (4)0.1395 (2)0.0731 (15)
N3090.73259 (17)0.8119 (4)0.3147 (2)0.0739 (15)
N3030.51681 (17)0.2676 (4)0.4744 (2)0.0726 (15)
N3080.68172 (17)0.8214 (4)0.2503 (3)0.0794 (18)
N3050.56274 (19)0.0239 (4)0.5479 (2)0.0781 (17)
N3020.53427 (19)0.3558 (4)0.4167 (2)0.0788 (18)
N3010.4160 (2)0.5128 (6)0.4553 (3)0.103 (3)
C3090.54924 (19)0.1271 (5)0.4949 (2)0.0647 (16)
C3030.47967 (19)0.4003 (5)0.4508 (3)0.0736 (19)
C3240.7044 (2)0.7765 (4)0.2832 (3)0.0747 (19)
C3070.5451 (2)0.2120 (5)0.4679 (2)0.0714 (18)
C3100.5255 (2)0.1095 (5)0.5263 (3)0.0714 (19)
H3100.5048360.1489430.5304310.086*
C3260.69051 (18)0.9068 (4)0.2476 (3)0.0697 (18)
N3070.6855 (3)0.4967 (5)0.2783 (4)0.107 (3)
C3060.5129 (2)0.3386 (4)0.4467 (3)0.0686 (18)
N3110.8265 (2)1.0300 (5)0.4043 (3)0.106 (3)
C3110.53276 (19)0.0332 (5)0.5512 (3)0.0711 (17)
H3110.5158760.0192790.5719840.085*
C3250.73910 (19)0.8987 (5)0.3092 (3)0.075 (2)
C3340.66725 (19)0.9583 (4)0.2096 (3)0.0693 (17)
C3270.7691 (2)0.9451 (5)0.3420 (3)0.081 (2)
N3060.6392 (3)0.3430 (6)0.3205 (3)0.113 (3)
C3080.5634 (2)0.2963 (5)0.4139 (3)0.080 (2)
C3360.6488 (2)1.0915 (5)0.1692 (3)0.090 (3)
H3360.6524341.1535770.1663330.108*
C3210.6983 (2)0.6769 (5)0.2838 (3)0.082 (2)
C3020.4642 (2)0.4075 (6)0.4875 (3)0.086 (2)
H3020.4752380.3736310.5135060.103*
C3280.7910 (3)0.8980 (6)0.3794 (3)0.093 (3)
H3280.7857570.8373100.3845410.112*
C3160.5891 (2)0.3125 (5)0.3819 (3)0.082 (2)
C3350.6726 (2)1.0468 (5)0.2045 (3)0.085 (2)
H3350.6924981.0777760.2248230.102*
C3130.5786 (3)0.0677 (6)0.4895 (3)0.093 (2)
H3130.5951190.0783770.4678590.111*
C3120.5834 (3)0.0076 (6)0.5162 (3)0.090 (2)
H3120.6027360.0498080.5112910.108*
C3010.4316 (2)0.4639 (5)0.4900 (3)0.085 (2)
H3010.4209690.4661420.5170900.102*
C3310.7757 (3)1.0323 (6)0.3406 (4)0.105 (3)
H3310.7599751.0672510.3176670.126*
C3200.7213 (3)0.6215 (5)0.3120 (5)0.122 (4)
H3200.7429350.6439960.3333460.146*
C3150.5808 (3)0.3741 (8)0.3482 (4)0.108 (3)
H3150.5568790.4070820.3454640.130*
C3290.8199 (3)0.9434 (6)0.4077 (4)0.103 (3)
H3290.8362230.9113300.4312920.124*
C3300.8043 (3)1.0718 (6)0.3712 (5)0.129 (5)
H3300.8084201.1337520.3682550.155*
C3190.7134 (4)0.5309 (8)0.3099 (6)0.133 (5)
H3190.7284200.4927010.3317110.160*
C3330.6386 (3)0.9152 (6)0.1790 (4)0.129 (5)
H3330.6338800.8534270.1817090.154*
C3050.4302 (4)0.5037 (9)0.4182 (6)0.145 (6)
H3050.4170830.5338360.3918630.174*
C3040.4633 (4)0.4533 (10)0.4143 (4)0.126 (4)
H3040.4743480.4550720.3875430.151*
C3320.6170 (3)0.9649 (5)0.1443 (4)0.108 (4)
H3320.5979340.9349830.1224330.130*
C3170.6228 (4)0.2667 (7)0.3835 (5)0.119 (4)
H3170.6293380.2213830.4056650.142*
C3220.6687 (4)0.6386 (6)0.2520 (5)0.124 (4)
H3220.6526810.6746860.2299100.149*
C3180.6483 (4)0.2837 (8)0.3537 (5)0.124 (4)
H3180.6727370.2525500.3570480.148*
C3140.6050 (5)0.3900 (9)0.3189 (5)0.131 (4)
H3140.5982730.4348750.2965160.157*
C3230.6626 (5)0.5513 (7)0.2522 (5)0.134 (5)
H3230.6402930.5277870.2322760.161*
I3020.38156 (9)0.73802 (17)0.42075 (16)0.1755 (16)0.7256
Zn310.36689 (10)0.5897 (3)0.45526 (19)0.117 (2)0.7256
I3010.34373 (6)0.5653 (3)0.52946 (11)0.1823 (18)0.7256
I3060.74620 (11)0.28140 (17)0.31632 (17)0.1937 (18)0.5183
Zn330.68301 (19)0.3580 (3)0.2817 (2)0.139 (2)0.5183
I3050.64405 (16)0.3270 (2)0.20213 (14)0.209 (2)0.5183
I4040.61510 (14)0.2419 (4)0.5599 (3)0.0975 (14)0.42 (2)
Zn420.5800 (2)0.1201 (5)0.5957 (3)0.097 (3)0.42 (2)
I4030.5214 (2)0.1486 (5)0.6338 (2)0.135 (3)0.42 (2)
I5020.3974 (4)0.7354 (8)0.3953 (3)0.080*0.0747
I5010.3524 (3)0.6036 (8)0.5100 (3)0.080*0.0804
Zn510.3765 (7)0.6022 (19)0.4348 (7)0.080*0.0747
I5060.7609 (6)0.3053 (17)0.3531 (7)0.080*0.0272
I5050.6763 (6)0.2964 (16)0.2290 (7)0.080*0.0272
Zn530.6985 (15)0.357 (4)0.3091 (16)0.080*0.0272
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
I3030.0686 (12)0.0813 (12)0.0710 (11)0.0142 (8)0.0003 (6)0.0059 (7)
I3040.1217 (19)0.0503 (10)0.0896 (13)0.0208 (11)0.0145 (11)0.0003 (8)
I4020.222 (10)0.050 (3)0.276 (11)0.025 (4)0.208 (9)0.028 (4)
I4050.1346 (12)0.0567 (8)0.0928 (9)0.0090 (8)0.0007 (9)0.0080 (6)
I4060.1063 (11)0.0546 (9)0.1501 (15)0.0152 (7)0.0296 (10)0.0222 (9)
I4010.196 (10)0.154 (8)0.222 (14)0.066 (7)0.092 (9)0.090 (9)
Zn320.0595 (18)0.054 (2)0.063 (2)0.0005 (14)0.0079 (15)0.0003 (14)
Zn410.129 (13)0.051 (7)0.173 (16)0.032 (6)0.123 (11)0.051 (8)
Zn430.0879 (16)0.0433 (16)0.104 (2)0.0041 (11)0.0051 (14)0.0067 (13)
N3040.076 (3)0.064 (4)0.073 (3)0.004 (3)0.020 (3)0.012 (3)
N3100.070 (3)0.031 (2)0.103 (4)0.000 (2)0.020 (3)0.004 (3)
N3120.067 (3)0.048 (3)0.091 (4)0.003 (2)0.019 (3)0.004 (3)
N3090.074 (3)0.046 (3)0.093 (4)0.012 (2)0.007 (3)0.005 (3)
N3030.074 (3)0.055 (3)0.078 (3)0.009 (3)0.016 (3)0.005 (3)
N3080.070 (3)0.036 (3)0.118 (5)0.001 (2)0.020 (3)0.006 (3)
N3050.080 (3)0.061 (4)0.084 (4)0.015 (3)0.011 (3)0.002 (3)
N3020.077 (3)0.054 (3)0.090 (4)0.001 (3)0.023 (3)0.009 (3)
N3010.089 (4)0.087 (5)0.114 (6)0.020 (4)0.035 (5)0.021 (5)
C3090.065 (3)0.055 (4)0.065 (3)0.004 (3)0.010 (3)0.003 (3)
C3030.061 (3)0.058 (4)0.089 (5)0.006 (3)0.021 (3)0.011 (4)
C3240.066 (3)0.042 (3)0.107 (5)0.004 (3)0.008 (4)0.004 (3)
C3070.070 (3)0.063 (4)0.070 (4)0.002 (3)0.017 (3)0.004 (3)
C3100.070 (3)0.048 (3)0.083 (4)0.004 (3)0.020 (3)0.005 (3)
C3260.057 (3)0.041 (3)0.101 (5)0.001 (2)0.015 (3)0.008 (3)
N3070.115 (5)0.047 (4)0.162 (8)0.016 (4)0.033 (6)0.009 (5)
C3060.072 (3)0.047 (3)0.074 (4)0.002 (3)0.019 (3)0.003 (3)
N3110.087 (4)0.062 (4)0.141 (6)0.024 (3)0.056 (4)0.027 (4)
C3110.064 (3)0.063 (4)0.078 (4)0.007 (3)0.010 (3)0.003 (3)
C3250.066 (3)0.043 (3)0.103 (5)0.006 (3)0.017 (3)0.009 (3)
C3340.066 (3)0.044 (3)0.085 (4)0.006 (3)0.020 (3)0.006 (3)
C3270.068 (3)0.048 (4)0.110 (5)0.011 (3)0.028 (4)0.010 (4)
N3060.169 (8)0.061 (4)0.117 (6)0.021 (5)0.051 (6)0.002 (4)
C3080.090 (4)0.056 (4)0.083 (4)0.006 (3)0.011 (4)0.006 (4)
C3360.094 (5)0.057 (4)0.098 (5)0.001 (4)0.041 (4)0.002 (4)
C3210.078 (4)0.046 (4)0.115 (6)0.002 (3)0.003 (4)0.001 (4)
C3020.077 (4)0.073 (5)0.093 (5)0.020 (4)0.021 (4)0.000 (4)
C3280.098 (5)0.061 (4)0.097 (5)0.013 (4)0.041 (5)0.009 (4)
C3160.089 (4)0.059 (4)0.089 (5)0.010 (4)0.007 (4)0.001 (4)
C3350.085 (4)0.040 (3)0.109 (5)0.012 (3)0.033 (4)0.001 (4)
C3130.102 (5)0.077 (5)0.097 (5)0.035 (4)0.014 (5)0.013 (5)
C3120.096 (5)0.073 (5)0.101 (6)0.028 (4)0.016 (5)0.018 (5)
C3010.079 (4)0.063 (4)0.100 (5)0.013 (3)0.021 (4)0.004 (4)
C3310.090 (5)0.055 (4)0.140 (7)0.010 (4)0.058 (5)0.002 (5)
C3200.117 (6)0.037 (4)0.185 (11)0.009 (4)0.042 (7)0.019 (5)
C3150.119 (7)0.092 (7)0.117 (7)0.024 (6)0.030 (6)0.033 (6)
C3290.093 (5)0.056 (4)0.135 (7)0.026 (4)0.046 (5)0.011 (5)
C3300.114 (6)0.050 (4)0.183 (11)0.011 (4)0.079 (7)0.018 (6)
C3190.117 (7)0.070 (6)0.206 (14)0.023 (6)0.015 (9)0.034 (8)
C3330.124 (7)0.051 (4)0.168 (10)0.002 (4)0.086 (7)0.003 (5)
C3050.123 (8)0.106 (9)0.177 (13)0.061 (7)0.047 (9)0.025 (9)
C3040.120 (7)0.135 (10)0.116 (7)0.052 (7)0.002 (6)0.038 (7)
C3320.105 (5)0.046 (4)0.142 (8)0.002 (4)0.060 (6)0.001 (5)
C3170.144 (9)0.062 (5)0.156 (10)0.005 (6)0.043 (8)0.018 (6)
C3220.156 (9)0.052 (5)0.140 (9)0.007 (5)0.032 (8)0.004 (5)
C3180.133 (8)0.079 (7)0.168 (11)0.005 (6)0.049 (8)0.018 (7)
C3140.161 (11)0.082 (7)0.155 (11)0.014 (7)0.042 (9)0.020 (7)
C3230.176 (11)0.060 (6)0.145 (10)0.020 (7)0.026 (9)0.008 (6)
I3020.1205 (8)0.0612 (10)0.289 (4)0.0074 (7)0.1073 (15)0.0335 (13)
Zn310.0798 (19)0.083 (3)0.162 (4)0.0283 (16)0.049 (2)0.047 (3)
I3010.0921 (9)0.288 (4)0.1476 (18)0.0486 (14)0.0289 (10)0.121 (2)
I3060.212 (3)0.0653 (14)0.347 (5)0.0559 (18)0.164 (3)0.078 (2)
Zn330.203 (7)0.0334 (14)0.205 (6)0.012 (3)0.103 (5)0.002 (3)
I3050.359 (6)0.106 (2)0.195 (3)0.118 (3)0.139 (3)0.069 (2)
I4040.0794 (15)0.0564 (13)0.142 (3)0.0056 (12)0.0186 (17)0.0171 (16)
Zn420.109 (5)0.042 (3)0.113 (5)0.012 (3)0.051 (4)0.009 (3)
I4030.137 (4)0.119 (3)0.127 (3)0.058 (3)0.033 (3)0.018 (2)
Geometric parameters (Å, º) top
I303—Zn322.527 (3)C334—C3331.378 (10)
I304—Zn322.532 (4)C327—C3281.420 (11)
I402—Zn412.528 (14)C327—C3311.335 (11)
I405—Zn432.529 (5)N306—C3181.332 (16)
I406—Zn432.536 (5)N306—C3141.363 (18)
I401—Zn412.501 (15)N306—Zn332.077 (11)
Zn32—N312i2.118 (7)N306—Zn532.14 (5)
Zn32—N3052.072 (8)C308—C3161.439 (13)
Zn41—N3012.033 (14)C336—H3360.9500
Zn41—N311ii2.086 (13)C336—C3351.384 (10)
Zn43—N3072.102 (9)C321—C3201.336 (12)
Zn43—N3062.075 (11)C321—C3221.386 (13)
N304—C3071.316 (11)C302—H3020.9500
N304—C3081.333 (10)C302—C3011.419 (12)
N310—C3261.323 (8)C328—H3280.9500
N310—C3251.329 (9)C328—C3291.364 (11)
N312—C3361.324 (9)C316—C3151.362 (13)
N312—C3321.317 (10)C316—C3171.341 (16)
N312—Zn42iii2.031 (10)C335—H3350.9500
N309—C3241.333 (9)C313—H3130.9500
N309—C3251.342 (9)C313—C3121.380 (13)
N303—C3071.326 (10)C312—H3120.9500
N303—C3061.345 (10)C301—H3010.9500
N308—C3241.324 (9)C331—H3310.9500
N308—C3261.328 (9)C331—C3301.353 (11)
N305—C3111.359 (10)C320—H3200.9500
N305—C3121.311 (12)C320—C3191.391 (15)
N305—Zn422.048 (10)C315—H3150.9500
N302—C3061.288 (11)C315—C3141.340 (18)
N302—C3081.357 (11)C329—H3290.9500
N301—C3011.307 (12)C330—H3300.9500
N301—C3051.302 (19)C319—H3190.9500
N301—Zn312.045 (9)C333—H3330.9500
N301—Zn511.93 (3)C333—C3321.383 (12)
C309—C3071.505 (10)C305—H3050.9500
C309—C3101.381 (11)C305—C3041.389 (18)
C309—C3131.380 (11)C304—H3040.9500
C303—C3061.494 (11)C332—H3320.9500
C303—C3021.313 (13)C317—H3170.9500
C303—C3041.386 (13)C317—C3181.387 (18)
C324—C3211.516 (10)C322—H3220.9500
C310—H3100.9500C322—C3231.331 (14)
C310—C3111.369 (10)C318—H3180.9500
C326—C3341.485 (9)C314—H3140.9500
N307—C3191.321 (17)C323—H3230.9500
N307—C3231.295 (15)I302—Zn312.552 (5)
N307—Zn332.095 (9)Zn31—I3012.523 (5)
N307—Zn532.30 (6)I306—Zn332.508 (7)
N311—C3291.330 (12)Zn33—I3052.555 (8)
N311—C3301.299 (12)I404—Zn422.540 (8)
N311—Zn31iv2.070 (7)Zn42—I4032.526 (8)
N311—Zn51iv2.10 (3)I502—Zn512.50 (3)
C311—H3110.9500I501—Zn512.54 (2)
C325—C3271.464 (9)I506—Zn532.43 (5)
C334—C3351.358 (10)I505—Zn532.55 (5)
I303—Zn32—I304130.9 (3)N312—C336—C335122.7 (7)
N312i—Zn32—I303102.4 (3)C335—C336—H336118.7
N312i—Zn32—I304107.4 (2)C320—C321—C324124.0 (7)
N305—Zn32—I303108.8 (3)C320—C321—C322116.6 (8)
N305—Zn32—I304105.9 (3)C322—C321—C324119.3 (7)
N305—Zn32—N312i96.1 (3)C303—C302—H302118.7
I401—Zn41—I402129.9 (7)C303—C302—C301122.7 (8)
N301—Zn41—I402105.8 (8)C301—C302—H302118.7
N301—Zn41—I401102.3 (7)C327—C328—H328121.3
N301—Zn41—N311ii101.1 (6)C329—C328—C327117.4 (8)
N311ii—Zn41—I402110.8 (7)C329—C328—H328121.3
N311ii—Zn41—I401103.3 (7)C315—C316—C308122.6 (8)
I405—Zn43—I406121.7 (3)C317—C316—C308121.4 (9)
N307—Zn43—I405109.8 (4)C317—C316—C315116.0 (10)
N307—Zn43—I406108.9 (3)C334—C335—C336119.3 (6)
N306—Zn43—I405112.1 (4)C334—C335—H335120.3
N306—Zn43—I406101.9 (4)C336—C335—H335120.3
N306—Zn43—N307100.0 (4)C309—C313—H313120.8
C307—N304—C308115.3 (7)C312—C313—C309118.4 (9)
C326—N310—C325116.2 (6)C312—C313—H313120.8
C336—N312—Zn32iii120.3 (5)N305—C312—C313123.5 (8)
C336—N312—Zn42iii121.9 (5)N305—C312—H312118.2
C332—N312—Zn32iii121.6 (5)C313—C312—H312118.2
C332—N312—C336117.3 (6)N301—C301—C302120.5 (10)
C332—N312—Zn42iii119.8 (5)N301—C301—H301119.7
C324—N309—C325114.8 (6)C302—C301—H301119.7
C307—N303—C306113.8 (7)C327—C331—H331119.4
C324—N308—C326115.5 (5)C327—C331—C330121.2 (8)
C311—N305—Zn32123.3 (6)C330—C331—H331119.4
C311—N305—Zn42121.4 (6)C321—C320—H320120.1
C312—N305—Zn32119.5 (5)C321—C320—C319119.8 (10)
C312—N305—C311117.0 (7)C319—C320—H320120.1
C312—N305—Zn42121.0 (6)C316—C315—H315118.7
C306—N302—C308115.6 (7)C314—C315—C316122.5 (11)
C301—N301—Zn41126.1 (10)C314—C315—H315118.7
C301—N301—Zn31122.4 (9)N311—C329—C328124.0 (7)
C301—N301—Zn51143.9 (11)N311—C329—H329118.0
C305—N301—Zn41116.6 (8)C328—C329—H329118.0
C305—N301—C301117.2 (9)N311—C330—C331123.8 (9)
C305—N301—Zn31120.0 (7)N311—C330—H330118.1
C305—N301—Zn5199.0 (9)C331—C330—H330118.1
C310—C309—C307121.3 (7)N307—C319—C320121.7 (11)
C313—C309—C307119.0 (7)N307—C319—H319119.2
C313—C309—C310119.5 (7)C320—C319—H319119.2
C302—C303—C306123.7 (7)C334—C333—H333121.2
C302—C303—C304116.4 (8)C334—C333—C332117.6 (8)
C304—C303—C306119.9 (9)C332—C333—H333121.2
N309—C324—C321118.2 (6)N301—C305—H305117.6
N308—C324—N309125.0 (6)N301—C305—C304124.9 (11)
N308—C324—C321116.8 (6)C304—C305—H305117.6
N304—C307—N303126.0 (7)C303—C304—C305117.9 (13)
N304—C307—C309116.8 (7)C303—C304—H304121.0
N303—C307—C309117.2 (7)C305—C304—H304121.0
C309—C310—H310121.3N312—C332—C333124.2 (7)
C311—C310—C309117.5 (7)N312—C332—H332117.9
C311—C310—H310121.3C333—C332—H332117.9
N310—C326—N308124.3 (6)C316—C317—H317119.1
N310—C326—C334118.5 (6)C316—C317—C318121.8 (11)
N308—C326—C334117.2 (6)C318—C317—H317119.1
C319—N307—Zn43128.3 (8)C321—C322—H322119.9
C319—N307—Zn33112.6 (8)C323—C322—C321120.2 (10)
C319—N307—Zn5390.4 (14)C323—C322—H322119.9
C323—N307—Zn43113.8 (8)N306—C318—C317121.0 (12)
C323—N307—C319117.6 (9)N306—C318—H318119.5
C323—N307—Zn33129.6 (8)C317—C318—H318119.5
C323—N307—Zn53150.6 (15)N306—C314—H314119.4
N303—C306—C303115.7 (8)C315—C314—N306121.3 (12)
N302—C306—N303125.9 (7)C315—C314—H314119.4
N302—C306—C303118.3 (7)N307—C323—C322123.5 (11)
Zn41iv—N311—Zn51iv17.4 (8)N307—C323—H323118.3
C329—N311—Zn41iv121.2 (7)C322—C323—H323118.3
C329—N311—Zn31iv118.1 (6)N301—Zn31—N311ii101.2 (3)
C329—N311—Zn51iv127.9 (9)N301—Zn31—I302105.7 (4)
C330—N311—Zn41iv122.1 (7)N301—Zn31—I301108.2 (4)
C330—N311—C329116.7 (7)N311ii—Zn31—I302103.7 (3)
C330—N311—Zn31iv124.9 (6)N311ii—Zn31—I301108.0 (4)
C330—N311—Zn51iv113.6 (10)I301—Zn31—I302127.1 (2)
Zn31iv—N311—Zn41iv4.2 (6)N307—Zn33—I306116.0 (4)
Zn31iv—N311—Zn51iv21.4 (5)N307—Zn33—I30598.9 (4)
N305—C311—C310123.8 (8)N306—Zn33—N307100.2 (4)
N305—C311—H311118.1N306—Zn33—I306112.4 (4)
C310—C311—H311118.1N306—Zn33—I305101.1 (4)
N310—C325—N309124.0 (6)I306—Zn33—I305124.5 (3)
N310—C325—C327116.3 (6)N312i—Zn42—N30599.6 (4)
N309—C325—C327119.6 (6)N312i—Zn42—I404108.3 (4)
C335—C334—C326122.3 (6)N312i—Zn42—I403108.3 (5)
C335—C334—C333118.9 (7)N305—Zn42—I404108.3 (4)
C333—C334—C326118.8 (7)N305—Zn42—I403106.6 (4)
C328—C327—C325119.8 (7)I403—Zn42—I404123.3 (4)
C331—C327—C325123.4 (7)N301—Zn51—N311ii104.3 (13)
C331—C327—C328116.6 (7)N301—Zn51—I502117.7 (11)
C318—N306—Zn43125.9 (9)N301—Zn51—I50192.8 (10)
C318—N306—C314117.2 (11)N311ii—Zn51—I502119.6 (11)
C318—N306—Zn33113.3 (9)N311ii—Zn51—I50190.9 (9)
C318—N306—Zn5394.9 (17)I502—Zn51—I501125.6 (12)
C314—N306—Zn43116.7 (9)N307—Zn53—I506127 (3)
C314—N306—Zn33129.2 (9)N307—Zn53—I50587.0 (17)
C314—N306—Zn53141.4 (18)N306—Zn53—N30792 (2)
N304—C308—N302123.4 (9)N306—Zn53—I506131 (3)
N304—C308—C316118.0 (8)N306—Zn53—I50589.2 (18)
N302—C308—C316118.6 (7)I506—Zn53—I505118 (2)
N312—C336—H336118.7
Zn32iii—N312—C336—C335169.8 (8)C325—N309—C324—C321173.3 (8)
Zn32iii—N312—C332—C333167.8 (11)C325—C327—C328—C329176.9 (10)
Zn32—N305—C311—C310168.5 (5)C325—C327—C331—C330178.6 (12)
Zn32—N305—C312—C313168.5 (8)C334—C333—C332—N3122 (2)
Zn41—N301—C301—C302178.7 (8)C327—C328—C329—N3115.4 (18)
Zn41—N301—C305—C304177.2 (13)C327—C331—C330—N3112 (2)
Zn41iv—N311—C329—C328175.6 (11)C308—N304—C307—N3030.7 (10)
Zn41iv—N311—C330—C331177.5 (12)C308—N304—C307—C309176.8 (6)
Zn43—N307—C319—C320178.3 (11)C308—N302—C306—N3030.7 (10)
Zn43—N307—C323—C322176.6 (14)C308—N302—C306—C303178.6 (6)
Zn43—N306—C318—C317170.1 (10)C308—C316—C315—C314179.0 (12)
Zn43—N306—C314—C315171.7 (11)C308—C316—C317—C318178.0 (11)
N304—C308—C316—C315165.3 (9)C336—N312—C332—C3332.2 (18)
N304—C308—C316—C31714.2 (12)C321—C320—C319—N3075 (2)
N310—C326—C334—C3354.0 (13)C321—C322—C323—N3077 (3)
N310—C326—C334—C333177.4 (10)C302—C303—C306—N30324.3 (10)
N310—C325—C327—C328178.0 (8)C302—C303—C306—N302157.6 (7)
N310—C325—C327—C3312.4 (14)C302—C303—C304—C3055.1 (18)
N312—C336—C335—C3341.3 (16)C328—C327—C331—C3305.6 (18)
N309—C324—C321—C3205.1 (16)C316—C315—C314—N3062 (2)
N309—C324—C321—C322178.8 (11)C316—C317—C318—N3064 (2)
N309—C325—C327—C3280.1 (13)C335—C334—C333—C3320.6 (18)
N309—C325—C327—C331175.7 (10)C313—C309—C307—N3042.9 (9)
N308—C324—C321—C320173.3 (11)C313—C309—C307—N303179.3 (7)
N308—C324—C321—C3222.8 (14)C313—C309—C310—C3110.8 (10)
N308—C326—C334—C335177.4 (9)C312—N305—C311—C3105.9 (11)
N308—C326—C334—C3331.1 (13)C301—N301—C305—C3047 (2)
N302—C308—C316—C31513.7 (12)C331—C327—C328—C3297.2 (15)
N302—C308—C316—C317166.8 (9)C320—C321—C322—C3234 (2)
N301—C305—C304—C3038 (2)C315—C316—C317—C3182.5 (17)
C309—C310—C311—N3052.5 (10)C329—N311—C330—C3310 (2)
C309—C313—C312—N3053.2 (15)C330—N311—C329—C3281.5 (19)
C303—C302—C301—N3011.3 (13)C319—N307—C323—C3229 (2)
C324—N309—C325—N3101.4 (12)C333—C334—C335—C3361.1 (16)
C324—N309—C325—C327179.3 (8)C305—N301—C301—C3023.5 (15)
C324—N308—C326—N3101.9 (13)C304—C303—C306—N303155.1 (9)
C324—N308—C326—C334176.5 (7)C304—C303—C306—N30223.0 (12)
C324—C321—C320—C319179.7 (12)C304—C303—C302—C3012.1 (14)
C324—C321—C322—C323179.4 (14)C332—N312—C336—C3350.3 (15)
C307—N304—C308—N3022.0 (10)C317—C316—C315—C3141.5 (18)
C307—N304—C308—C316179.1 (6)C322—C321—C320—C3193 (2)
C307—N303—C306—N3021.7 (9)C318—N306—C314—C3153 (2)
C307—N303—C306—C303176.3 (6)C314—N306—C318—C3174.1 (19)
C307—C309—C310—C311176.3 (6)C323—N307—C319—C3208 (2)
C307—C309—C313—C312176.6 (8)Zn31—N301—C301—C302176.2 (6)
C310—C309—C307—N304180.0 (6)Zn31—N301—C305—C304180.0 (12)
C310—C309—C307—N3032.3 (9)Zn31iv—N311—C329—C328172.4 (9)
C310—C309—C313—C3120.5 (12)Zn31iv—N311—C330—C331173.9 (11)
C326—N310—C325—N3091.4 (12)Zn33—N307—C319—C320176.7 (12)
C326—N310—C325—C327176.6 (8)Zn33—N307—C323—C322176.6 (13)
C326—N308—C324—N3095.2 (13)Zn33—N306—C318—C317178.6 (11)
C326—N308—C324—C321173.1 (8)Zn33—N306—C314—C315176.6 (10)
C326—C334—C335—C336177.4 (9)Zn42iii—N312—C336—C335168.2 (8)
C326—C334—C333—C332179.2 (11)Zn42iii—N312—C332—C333166.6 (11)
C306—N303—C307—N3042.4 (10)Zn42—N305—C311—C310165.5 (6)
C306—N303—C307—C309175.1 (5)Zn42—N305—C312—C313165.3 (8)
C306—N302—C308—N3042.6 (10)Zn51—N301—C301—C302176.1 (15)
C306—N302—C308—C316178.5 (6)Zn51—N301—C305—C304172.7 (16)
C306—C303—C302—C301177.3 (7)Zn51iv—N311—C329—C328164.9 (12)
C306—C303—C304—C305174.4 (11)Zn51iv—N311—C330—C331165.2 (14)
C311—N305—C312—C3136.2 (13)Zn53—N307—C319—C320178.4 (19)
C325—N310—C326—N3081.2 (12)Zn53—N307—C323—C322169 (3)
C325—N310—C326—C334179.6 (7)Zn53—N306—C318—C317162.0 (19)
C325—N309—C324—N3084.9 (12)Zn53—N306—C314—C315146 (2)
Symmetry codes: (i) x, y+1, z+1/2; (ii) x1/2, y1/2, z; (iii) x, y+1, z1/2; (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 = 3275.85Dx = 1.371 Mg m3
Monoclinic, P2/nCu Kα radiation, λ = 1.54184 Å
a = 31.4246 (9) ÅCell parameters from 13409 reflections
b = 14.9857 (3) Åθ = 3.4–68.5°
c = 34.4395 (9) ŵ = 19.61 mm1
β = 101.976 (3)°T = 100 K
V = 15865.2 (7) Å3Block, light yellow
Z = 40.14 × 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 HF17182 reflections with I > 2σ(I)
Varimax focusing mirrors monochromatorRint = 0.058
Detector resolution: 10 pixels mm-1θmax = 68.3°, θmin = 2.1°
profile data from ω–scansh = 3637
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 = 1618
Tmin = 0.130, Tmax = 0.431l = 3641
98894 measured reflections
Refinement top
Refinement on F2Primary atom site location: dual
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.098H-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 reflectionsΔρmax = 1.30 e Å3
1345 parametersΔρmin = 0.70 e Å3
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
xyzUiso*/UeqOcc. (<1)
I4090.5782 (10)0.0077 (9)0.3632 (8)0.129 (7)0.25 (3)
I3010.8728 (2)0.6056 (4)1.23071 (18)0.0999 (13)0.4762
I3080.70501 (9)0.98082 (17)0.51203 (10)0.0867 (8)0.639 (12)
I3050.5984 (3)0.5148 (7)0.8633 (3)0.207 (7)0.53 (4)
I4120.3594 (3)0.9002 (5)0.2253 (3)0.090 (2)0.41 (3)
I3020.9331 (3)0.5216 (6)1.1279 (3)0.158 (3)0.4762
I4100.4863 (5)0.1847 (17)0.4077 (6)0.145 (5)0.25 (3)
I4110.4353 (3)0.9969 (4)0.1358 (2)0.095 (2)0.41 (3)
I3070.80277 (8)0.9059 (2)0.61929 (10)0.1010 (11)0.639 (12)
I3060.4985 (6)0.6628 (9)0.8999 (2)0.147 (4)0.53 (4)
I3030.67168 (13)1.46346 (13)0.99390 (7)0.1159 (10)0.682 (5)
I3040.77824 (8)1.45621 (10)1.09896 (7)0.1101 (9)0.682 (5)
Zn450.5452 (6)0.1592 (15)0.3745 (8)0.077 (5)0.25 (3)
Zn310.90199 (17)0.6353 (6)1.1711 (4)0.0753 (18)0.4762
Zn330.5714 (5)0.6555 (9)0.8781 (4)0.071 (3)0.53 (4)
Zn460.3946 (4)0.8797 (8)0.1683 (4)0.064 (2)0.41 (3)
Zn340.72900 (17)0.8869 (4)0.5741 (2)0.0738 (13)0.639 (12)
Zn320.70526 (15)1.40143 (16)1.06132 (11)0.0785 (9)0.682 (5)
N3040.6903 (3)0.9421 (5)1.0192 (3)0.066 (3)
N3020.7294 (3)0.8073 (5)1.0350 (3)0.065 (3)
N3160.7259 (3)0.2990 (6)0.5243 (3)0.066 (3)
N3090.5334 (3)0.9754 (6)0.7274 (3)0.065 (3)
N3140.6897 (3)0.4378 (6)0.5089 (3)0.076 (3)
N3030.7495 (3)0.9369 (5)1.0733 (3)0.060 (2)
N3200.5206 (3)0.4801 (6)0.2233 (3)0.068 (3)
N3110.4550 (3)1.2607 (6)0.6855 (4)0.072 (3)
N3210.5763 (4)0.3967 (6)0.2044 (3)0.068 (3)
N3050.7118 (5)1.2614 (6)1.0594 (4)0.088 (4)
N3150.7477 (3)0.4260 (6)0.5647 (3)0.073 (3)
N3010.8600 (3)0.7113 (6)1.1338 (3)0.083 (4)
N3130.7200 (4)0.7538 (7)0.5592 (4)0.089 (3)
N3240.4453 (4)0.7714 (7)0.1820 (4)0.080 (4)
N3190.5481 (4)0.2309 (8)0.3232 (3)0.076 (3)
N3180.6030 (3)0.2184 (6)0.4123 (3)0.080 (3)
N3070.5617 (4)0.7328 (7)0.8296 (3)0.080 (3)
N3060.6101 (4)0.7198 (6)0.9215 (3)0.081 (4)
N3220.5519 (4)0.5315 (6)0.1706 (3)0.077 (3)
C3620.5255 (4)0.5393 (7)0.1949 (3)0.062 (3)
N3100.5646 (4)1.0247 (7)0.6747 (3)0.074 (3)
C3090.7145 (4)1.0782 (6)1.0538 (3)0.064 (3)
C3570.5464 (5)0.3464 (7)0.2602 (4)0.071 (4)
C3440.6938 (4)0.3496 (7)0.5031 (4)0.073 (4)
C3270.5100 (4)1.1133 (7)0.6948 (4)0.067 (3)
C3250.5371 (4)1.0334 (7)0.6991 (3)0.059 (3)
N3170.8549 (4)0.1954 (6)0.6264 (3)0.087 (4)
N3080.5892 (4)0.8913 (6)0.7097 (3)0.078 (3)
C3060.7536 (4)0.8503 (6)1.0646 (4)0.064 (3)
N3230.6668 (7)0.4173 (8)0.0991 (4)0.115 (6)
C3430.7506 (4)0.3397 (6)0.5544 (4)0.066 (3)
C3280.4865 (4)1.1363 (8)0.7223 (4)0.073 (4)
H3280.4886771.1012180.7455870.088*
C3080.6958 (4)0.8551 (7)1.0135 (3)0.067 (3)
C3700.4993 (4)0.6209 (8)0.1908 (4)0.072 (4)
C3210.5612 (5)0.8460 (8)0.7655 (4)0.074 (4)
C3160.6659 (4)0.8075 (7)0.9815 (3)0.065 (3)
C3600.5489 (4)0.4112 (7)0.2268 (3)0.065 (3)
C3070.7178 (4)0.9804 (6)1.0489 (3)0.059 (3)
C3240.5612 (5)0.9066 (8)0.7317 (4)0.070 (4)
C3030.7907 (4)0.8006 (7)1.0890 (4)0.070 (4)
C3690.4726 (5)0.6414 (8)0.2171 (4)0.083 (5)
H3690.4721570.6035180.2391050.100*
N3120.6798 (5)0.9052 (7)0.6053 (4)0.090 (4)
C3520.6629 (4)0.3037 (7)0.4711 (4)0.072 (4)
C3150.6734 (5)0.7209 (7)0.9725 (4)0.081 (4)
H3150.6980330.6899760.9871250.097*
C3490.7940 (4)0.2003 (8)0.5727 (4)0.075 (4)
H3490.7750970.1699050.5517990.090*
C3530.6673 (5)0.2152 (8)0.4625 (4)0.085 (4)
H3530.6912340.1822160.4769740.102*
C3290.4592 (4)1.2102 (8)0.7167 (4)0.077 (4)
H3290.4431291.2243020.7363880.092*
C3420.7175 (4)0.4721 (7)0.5403 (4)0.071 (4)
C3390.7169 (4)0.5693 (8)0.5463 (4)0.073 (4)
C3170.6298 (5)0.8510 (8)0.9591 (4)0.093 (5)
H3170.6237470.9116220.9640090.111*
C3680.4468 (5)0.7163 (8)0.2112 (4)0.078 (4)
H3680.4288870.7283740.2296410.093*
C3340.6219 (5)0.9363 (10)0.6549 (5)0.087 (4)
C3450.7869 (4)0.2887 (7)0.5796 (4)0.074 (4)
C3260.5911 (5)0.9530 (8)0.6811 (4)0.084 (4)
C3580.5190 (5)0.3563 (9)0.2846 (4)0.081 (4)
H3580.4981560.4031910.2805450.097*
C3590.5211 (5)0.2978 (9)0.3161 (4)0.084 (4)
H3590.5016630.3068150.3335230.101*
C3540.6379 (5)0.1743 (7)0.4338 (4)0.084 (5)
H3540.6418060.1129770.4284500.101*
C3020.8182 (5)0.8413 (8)1.1206 (5)0.106 (6)
H3020.8140190.9023051.1262920.127*
C3100.7388 (5)1.1217 (8)1.0861 (4)0.082 (4)
H3100.7572671.0889151.1065070.098*
C3610.5774 (5)0.4572 (8)0.1759 (4)0.083 (4)
C3180.6037 (5)0.8042 (8)0.9301 (5)0.107 (6)
H3180.5789960.8337570.9148890.128*
C3500.6002 (5)0.3043 (8)0.4204 (5)0.108 (6)
H3500.5764190.3362280.4050840.130*
C3310.5076 (5)1.1678 (9)0.6620 (5)0.091 (4)
H3310.5238961.1561390.6421820.109*
C3110.7362 (6)1.2128 (9)1.0886 (5)0.100 (5)
H3110.7520931.2423201.1114640.119*
C3040.7984 (4)0.7127 (8)1.0804 (4)0.079 (4)
H3040.7798510.6828321.0590340.095*
C3050.8341 (4)0.6685 (8)1.1036 (5)0.087 (5)
H3050.8400600.6082931.0979850.104*
C3130.6881 (6)1.1292 (8)1.0251 (4)0.093 (5)
H3130.6690241.1016521.0034430.111*
C3370.7428 (7)0.6961 (10)0.5863 (6)0.110 (6)
H3370.7593580.7186980.6105980.132*
C3400.6913 (5)0.6268 (9)0.5202 (5)0.092 (5)
H3400.6711260.6043200.4978810.110*
C3140.6451 (5)0.6785 (8)0.9421 (4)0.088 (5)
H3140.6507530.6185780.9357060.106*
C3120.6900 (6)1.2204 (9)1.0285 (4)0.097 (5)
H3120.6745481.2552281.0070730.116*
C3010.8510 (5)0.7945 (8)1.1434 (5)0.113 (7)
H3010.8679120.8213891.1664840.135*
C3410.6954 (6)0.7200 (9)0.5271 (5)0.094 (5)
H3410.6796760.7595080.5077910.113*
C3510.6277 (5)0.3502 (8)0.4481 (5)0.100 (6)
H3510.6236140.4120970.4519880.120*
C3200.5282 (6)0.8433 (10)0.7847 (5)0.093 (5)
H3200.5035390.8802190.7758760.112*
C3630.6074 (5)0.4443 (9)0.1492 (5)0.089 (4)
C3380.7423 (6)0.6062 (8)0.5792 (5)0.100 (5)
H3380.7602730.5682940.5978820.120*
C3460.8153 (6)0.3302 (8)0.6102 (6)0.138 (9)
H3460.8125440.3920080.6153570.165*
C3560.5704 (6)0.2709 (12)0.2630 (6)0.109 (6)
H3560.5870960.2560510.2437810.131*
C3480.8289 (4)0.1541 (8)0.5963 (4)0.086 (5)
H3480.8340370.0933940.5907390.104*
C3470.8475 (6)0.2798 (10)0.6330 (5)0.127 (8)
H3470.8657800.3078730.6550960.152*
C3640.6438 (8)0.3891 (13)0.1611 (6)0.131 (8)
H3640.6505920.3611610.1863950.157*
C3300.4789 (6)1.2429 (9)0.6596 (6)0.100 (6)
H3300.4771221.2823600.6377260.120*
C3190.5294 (6)0.7871 (11)0.8175 (5)0.098 (5)
H3190.5061290.7888630.8311990.118*
C3710.4981 (6)0.6776 (11)0.1597 (6)0.113 (6)
H3710.5151890.6668590.1404900.135*
C3350.6193 (6)0.9794 (12)0.6189 (5)0.106 (6)
H3350.5976021.0237800.6110570.127*
C3650.6698 (7)0.3785 (12)0.1320 (7)0.120 (7)
H3650.6927050.3361100.1383880.145*
C3550.5694 (6)0.2145 (12)0.2964 (7)0.121 (7)
H3550.5858750.1609250.2987140.145*
C3720.4704 (8)0.7532 (12)0.1570 (7)0.126 (8)
H3720.4700310.7933220.1355480.151*
C3670.6060 (10)0.4874 (14)0.1141 (6)0.140 (9)
H3670.5837940.5305710.1059030.168*
C3330.6572 (6)0.8785 (14)0.6658 (6)0.125 (7)
H3330.6630630.8493860.6908070.150*
C3360.6465 (7)0.9604 (13)0.5946 (6)0.111 (6)
H3360.6417900.9873500.5691000.133*
C3660.6339 (9)0.4723 (14)0.0910 (7)0.142 (9)
H3660.6297940.5039800.0666440.171*
C3320.6837 (7)0.8651 (13)0.6383 (6)0.123 (7)
H3320.7065260.8226310.6448610.147*
C3220.6003 (8)0.7996 (18)0.7829 (7)0.108 (6)0.638 (19)
H3220.6258640.8047860.7724310.129*0.638 (19)
C3230.5993 (8)0.7467 (19)0.8159 (8)0.108 (6)0.638 (19)
H3230.6254380.7193110.8295050.129*0.638 (19)
I3120.3733 (5)0.9044 (5)0.2245 (3)0.137 (2)0.59 (3)
Zn360.4074 (4)0.8690 (6)0.1656 (4)0.086 (2)0.59 (3)
I3110.4397 (3)0.9786 (7)0.1239 (6)0.155 (3)0.59 (3)
I4050.5996 (2)0.5016 (6)0.86419 (18)0.104 (3)0.47 (4)
Zn430.5580 (7)0.6513 (11)0.8785 (6)0.085 (3)0.47 (4)
I4060.4881 (6)0.6754 (9)0.9017 (3)0.138 (3)0.47 (4)
I4040.80515 (16)1.4194 (3)1.12191 (19)0.124 (2)0.318 (5)
Zn420.7308 (3)1.3936 (4)1.0777 (3)0.087 (2)0.318 (5)
I4030.7051 (3)1.4816 (3)1.0147 (2)0.121 (2)0.318 (5)
I4080.6809 (8)0.9681 (6)0.4970 (4)0.182 (6)0.361 (12)
Zn440.7128 (7)0.8931 (8)0.5621 (6)0.135 (6)0.361 (12)
I4070.7868 (6)0.9365 (7)0.6014 (5)0.199 (6)0.361 (12)
I3090.5905 (2)0.0056 (4)0.35537 (17)0.1013 (12)0.75 (3)
Zn350.5588 (3)0.1515 (5)0.37186 (18)0.0665 (16)0.75 (3)
I3100.48667 (12)0.1655 (4)0.3962 (2)0.1080 (14)0.75 (3)
Zn410.91526 (15)0.6415 (5)1.1715 (3)0.0715 (15)0.5238
I4020.9440 (2)0.5279 (5)1.1308 (2)0.1124 (12)0.5238
I4010.88343 (19)0.6005 (4)1.2307 (2)0.142 (2)0.5238
C7A0.3242 (6)0.9578 (10)0.7264 (7)0.071 (5)0.4563
C1A0.3161 (5)0.6790 (7)0.6988 (6)0.081 (6)0.4563
H1A0.3145460.6173650.6923270.098*0.4563
C2A0.3223 (5)0.7416 (10)0.6707 (4)0.072 (5)0.4563
H2A0.3249240.7226970.6449960.086*0.4563
C3A0.3246 (4)0.8319 (9)0.6802 (4)0.060 (4)0.4563
H3A0.3288370.8746250.6610330.072*0.4563
C4A0.3208 (5)0.8595 (7)0.7179 (5)0.065 (4)0.4563
C5A0.3146 (5)0.7970 (10)0.7460 (4)0.071 (5)0.4563
C6A0.3123 (5)0.7067 (9)0.7365 (5)0.081 (6)0.4563
H6A0.3080780.6639650.7556950.097*0.4563
O2A0.3923 (5)0.9300 (12)0.7690 (6)0.080 (5)0.4563
C8A0.3612 (7)0.9906 (11)0.7523 (8)0.077 (6)0.4563
C9A0.3643 (9)1.0812 (12)0.7607 (9)0.089 (7)0.4563
H9A0.3895621.1040290.7779920.107*0.4563
C11A0.2952 (9)1.1062 (13)0.7173 (9)0.098 (8)0.4563
H11A0.2736861.1464720.7040400.117*0.4563
O1A0.2910 (5)0.7688 (13)0.8086 (6)0.081 (5)0.4563
H1AA0.2918910.7176280.7989190.121*0.4563
C10A0.3309 (9)1.1386 (14)0.7442 (9)0.099 (8)0.4563
H10A0.3325351.1999750.7511650.119*0.4563
C14A0.4310 (9)0.961 (3)0.7953 (13)0.128 (14)0.4563
H14A0.4508590.9861120.7797570.192*0.4563
H14B0.4452340.9102640.8110160.192*0.4563
H14C0.4234341.0061890.8130830.192*0.4563
C4220.5744 (16)0.7556 (18)0.7636 (9)0.108 (6)0.362 (19)
H4220.5814820.7320450.7400780.129*0.362 (19)
C4230.5766 (17)0.703 (2)0.7972 (9)0.108 (6)0.362 (19)
H4230.5887250.6444450.7977380.129*0.362 (19)
O3A0.2555 (6)0.9762 (12)0.6846 (6)0.089 (5)0.4563
C12A0.2905 (7)1.0151 (12)0.7097 (7)0.078 (6)0.4563
C15A0.2183 (11)1.033 (3)0.6713 (11)0.115 (12)0.4563
H15A0.2222461.0664120.6479760.172*0.4563
H15B0.2152491.0739990.6925790.172*0.4563
H15C0.1920810.9956630.6643230.172*0.4563
C13A0.3111 (9)0.8309 (16)0.7869 (6)0.087 (6)0.4563
H13A0.3406890.8446160.8022750.104*0.4563
H13B0.2941900.8870480.7838270.104*0.4563
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
I4090.135 (11)0.039 (3)0.157 (10)0.022 (4)0.098 (9)0.013 (5)
I3010.090 (4)0.0730 (18)0.124 (3)0.0103 (17)0.006 (2)0.0266 (18)
I3080.1150 (18)0.0418 (8)0.1101 (16)0.0182 (9)0.0390 (13)0.0168 (9)
I3050.326 (13)0.038 (2)0.173 (6)0.005 (2)0.144 (8)0.016 (2)
I4120.061 (3)0.079 (2)0.111 (3)0.006 (2)0.028 (2)0.035 (2)
I3020.103 (4)0.058 (2)0.253 (5)0.012 (2)0.097 (3)0.067 (2)
I4100.201 (11)0.169 (10)0.061 (6)0.084 (7)0.020 (5)0.000 (5)
I4110.111 (3)0.0262 (18)0.121 (4)0.0027 (16)0.036 (2)0.0083 (15)
I3070.0944 (14)0.0487 (12)0.148 (2)0.0040 (8)0.0021 (12)0.0117 (10)
I3060.129 (5)0.230 (8)0.076 (3)0.098 (5)0.007 (2)0.025 (3)
I3030.201 (3)0.0593 (9)0.0986 (13)0.0568 (13)0.0560 (15)0.0424 (9)
I3040.1220 (16)0.0397 (7)0.1719 (19)0.0199 (8)0.0383 (14)0.0013 (9)
Zn450.040 (6)0.053 (6)0.116 (10)0.008 (5)0.031 (6)0.033 (5)
Zn310.025 (3)0.043 (2)0.129 (3)0.014 (3)0.050 (3)0.0057 (19)
Zn330.078 (6)0.052 (3)0.060 (3)0.037 (4)0.036 (4)0.0128 (18)
Zn460.038 (4)0.028 (3)0.102 (4)0.021 (3)0.039 (4)0.012 (2)
Zn340.085 (2)0.038 (2)0.096 (3)0.0075 (14)0.0134 (19)0.0021 (17)
Zn320.122 (3)0.0254 (11)0.091 (2)0.0090 (14)0.029 (2)0.0112 (11)
N3040.080 (6)0.024 (4)0.075 (6)0.002 (4)0.028 (5)0.010 (4)
N3020.077 (6)0.029 (4)0.072 (6)0.002 (4)0.022 (5)0.011 (4)
N3160.073 (5)0.036 (4)0.074 (6)0.002 (4)0.016 (5)0.016 (4)
N3090.081 (6)0.051 (5)0.053 (5)0.007 (4)0.009 (5)0.006 (4)
N3140.081 (6)0.033 (4)0.097 (7)0.008 (4)0.019 (6)0.018 (4)
N3030.071 (5)0.026 (4)0.066 (5)0.005 (4)0.020 (4)0.006 (3)
N3200.088 (6)0.036 (4)0.068 (6)0.001 (4)0.015 (5)0.002 (4)
N3110.067 (6)0.046 (5)0.085 (8)0.001 (4)0.022 (6)0.002 (5)
N3210.093 (7)0.042 (5)0.062 (6)0.004 (5)0.001 (6)0.004 (4)
N3050.146 (11)0.033 (5)0.085 (8)0.008 (6)0.028 (7)0.011 (5)
N3150.079 (6)0.035 (4)0.087 (7)0.005 (4)0.025 (5)0.014 (4)
N3010.082 (6)0.038 (5)0.100 (8)0.015 (4)0.045 (6)0.016 (5)
N3130.121 (9)0.040 (5)0.104 (9)0.003 (6)0.018 (8)0.002 (6)
N3240.091 (7)0.040 (5)0.087 (8)0.000 (5)0.031 (6)0.004 (5)
N3190.087 (7)0.068 (7)0.069 (7)0.001 (6)0.007 (6)0.005 (5)
N3180.087 (7)0.045 (5)0.088 (7)0.006 (5)0.029 (6)0.024 (5)
N3070.096 (7)0.059 (6)0.071 (7)0.009 (6)0.016 (6)0.013 (5)
N3060.113 (8)0.043 (5)0.066 (6)0.012 (5)0.034 (6)0.017 (4)
N3220.102 (8)0.042 (5)0.073 (7)0.003 (5)0.012 (6)0.003 (5)
C3620.087 (8)0.042 (6)0.048 (6)0.001 (5)0.008 (6)0.005 (5)
N3100.083 (7)0.053 (6)0.069 (7)0.000 (5)0.020 (6)0.006 (5)
C3090.102 (8)0.024 (5)0.058 (6)0.000 (5)0.001 (6)0.005 (4)
C3570.104 (9)0.036 (5)0.064 (7)0.009 (6)0.007 (7)0.002 (5)
C3440.081 (7)0.037 (5)0.083 (8)0.009 (5)0.023 (6)0.022 (5)
C3270.074 (7)0.047 (6)0.062 (7)0.006 (5)0.026 (6)0.013 (5)
C3250.073 (7)0.044 (6)0.051 (6)0.002 (5)0.009 (6)0.001 (5)
N3170.102 (8)0.044 (5)0.087 (7)0.006 (5)0.044 (6)0.011 (5)
N3080.116 (9)0.046 (5)0.065 (6)0.021 (6)0.002 (6)0.009 (5)
C3060.069 (6)0.028 (5)0.081 (7)0.000 (4)0.018 (6)0.014 (5)
N3230.220 (18)0.040 (6)0.102 (10)0.022 (9)0.071 (11)0.005 (6)
C3430.079 (7)0.029 (5)0.079 (8)0.003 (5)0.009 (6)0.008 (5)
C3280.087 (8)0.052 (7)0.063 (8)0.008 (6)0.023 (7)0.006 (5)
C3080.083 (7)0.032 (5)0.071 (7)0.001 (5)0.017 (6)0.007 (5)
C3700.085 (8)0.051 (7)0.066 (8)0.002 (6)0.016 (7)0.007 (6)
C3210.108 (10)0.049 (6)0.053 (7)0.021 (6)0.011 (7)0.010 (5)
C3160.077 (7)0.043 (6)0.064 (7)0.002 (5)0.013 (6)0.013 (5)
C3600.090 (8)0.038 (5)0.053 (7)0.001 (5)0.020 (6)0.005 (5)
C3070.068 (6)0.035 (5)0.059 (6)0.001 (4)0.021 (5)0.005 (4)
C3240.095 (8)0.048 (6)0.054 (7)0.023 (6)0.012 (7)0.002 (5)
C3030.067 (6)0.040 (5)0.086 (8)0.008 (5)0.026 (6)0.026 (5)
C3690.129 (12)0.046 (6)0.056 (7)0.002 (7)0.025 (8)0.010 (5)
N3120.130 (10)0.050 (6)0.095 (9)0.015 (6)0.038 (8)0.003 (6)
C3520.078 (7)0.042 (6)0.079 (8)0.004 (5)0.026 (6)0.016 (5)
C3150.109 (9)0.032 (5)0.077 (8)0.003 (6)0.037 (7)0.008 (5)
C3490.079 (7)0.047 (6)0.079 (8)0.007 (5)0.029 (6)0.006 (5)
C3530.106 (10)0.045 (6)0.085 (9)0.007 (6)0.024 (8)0.010 (6)
C3290.076 (7)0.056 (7)0.078 (8)0.002 (6)0.029 (6)0.008 (6)
C3420.070 (7)0.035 (5)0.094 (9)0.002 (5)0.015 (6)0.014 (5)
C3390.095 (8)0.043 (6)0.071 (8)0.001 (6)0.008 (7)0.010 (5)
C3170.098 (9)0.046 (6)0.103 (10)0.009 (6)0.050 (8)0.009 (6)
C3680.098 (9)0.042 (6)0.081 (8)0.000 (6)0.007 (7)0.008 (6)
C3340.111 (11)0.063 (8)0.087 (10)0.014 (8)0.017 (9)0.009 (7)
C3450.081 (7)0.041 (6)0.080 (8)0.002 (5)0.030 (6)0.021 (5)
C3260.119 (11)0.046 (6)0.073 (8)0.023 (7)0.014 (8)0.007 (6)
C3580.108 (10)0.068 (8)0.059 (8)0.024 (7)0.001 (7)0.017 (6)
C3590.103 (10)0.063 (8)0.081 (9)0.021 (7)0.010 (8)0.015 (7)
C3540.103 (9)0.033 (5)0.092 (9)0.007 (6)0.039 (8)0.004 (5)
C3020.120 (11)0.033 (6)0.121 (11)0.007 (6)0.074 (10)0.005 (6)
C3100.107 (10)0.043 (6)0.078 (8)0.006 (6)0.021 (7)0.005 (5)
C3610.123 (11)0.049 (7)0.070 (8)0.002 (7)0.003 (8)0.013 (6)
C3180.124 (11)0.037 (6)0.116 (11)0.005 (6)0.075 (10)0.001 (6)
C3500.117 (11)0.047 (7)0.119 (11)0.002 (7)0.070 (10)0.020 (7)
C3310.099 (10)0.060 (8)0.111 (11)0.019 (7)0.017 (9)0.035 (8)
C3110.137 (13)0.045 (7)0.104 (11)0.022 (8)0.005 (10)0.015 (7)
C3040.075 (7)0.044 (6)0.098 (9)0.001 (5)0.029 (7)0.000 (6)
C3050.069 (7)0.044 (6)0.122 (11)0.004 (5)0.038 (7)0.016 (6)
C3130.142 (13)0.036 (6)0.086 (9)0.016 (7)0.007 (9)0.003 (6)
C3370.156 (16)0.056 (8)0.112 (12)0.006 (9)0.012 (11)0.005 (8)
C3400.116 (11)0.047 (7)0.099 (10)0.018 (7)0.008 (9)0.013 (7)
C3140.116 (10)0.043 (6)0.079 (8)0.002 (6)0.038 (8)0.007 (5)
C3120.175 (16)0.043 (7)0.069 (8)0.018 (8)0.016 (9)0.002 (6)
C3010.119 (11)0.038 (6)0.131 (12)0.004 (6)0.089 (10)0.006 (7)
C3410.129 (12)0.044 (7)0.109 (12)0.026 (8)0.028 (10)0.027 (7)
C3510.097 (9)0.033 (5)0.132 (12)0.004 (6)0.060 (9)0.026 (6)
C3200.114 (11)0.066 (9)0.092 (11)0.005 (8)0.004 (9)0.042 (8)
C3630.113 (11)0.049 (7)0.103 (11)0.002 (7)0.019 (9)0.005 (7)
C3380.123 (12)0.040 (6)0.116 (12)0.009 (7)0.023 (10)0.006 (7)
C3460.159 (15)0.030 (6)0.165 (16)0.002 (7)0.103 (13)0.009 (7)
C3560.115 (12)0.097 (12)0.119 (13)0.033 (10)0.035 (11)0.033 (10)
C3480.094 (8)0.038 (6)0.099 (9)0.011 (6)0.046 (8)0.001 (6)
C3470.132 (13)0.066 (9)0.133 (13)0.002 (9)0.087 (12)0.005 (8)
C3640.20 (2)0.101 (14)0.114 (15)0.033 (14)0.086 (16)0.024 (11)
C3300.123 (12)0.052 (8)0.106 (12)0.019 (8)0.018 (10)0.033 (8)
C3190.107 (11)0.077 (9)0.102 (11)0.008 (8)0.003 (9)0.034 (8)
C3710.136 (14)0.079 (10)0.124 (14)0.013 (10)0.028 (11)0.050 (10)
C3350.131 (13)0.090 (11)0.103 (12)0.036 (10)0.036 (11)0.053 (10)
C3650.147 (17)0.065 (10)0.151 (19)0.020 (10)0.034 (15)0.001 (11)
C3550.122 (14)0.085 (12)0.144 (17)0.039 (10)0.002 (13)0.048 (12)
C3720.167 (19)0.067 (10)0.124 (16)0.032 (11)0.018 (14)0.031 (10)
C3670.24 (3)0.099 (14)0.099 (14)0.017 (15)0.082 (17)0.030 (11)
C3330.126 (14)0.128 (15)0.111 (13)0.067 (12)0.001 (11)0.049 (12)
C3360.133 (14)0.110 (14)0.102 (13)0.025 (12)0.052 (12)0.046 (11)
C3660.24 (3)0.076 (12)0.138 (19)0.026 (15)0.089 (19)0.025 (12)
C3320.167 (18)0.099 (13)0.118 (15)0.066 (13)0.064 (14)0.021 (11)
C3220.117 (14)0.100 (14)0.098 (13)0.043 (10)0.004 (9)0.053 (10)
C3230.117 (14)0.100 (14)0.098 (13)0.043 (10)0.004 (9)0.053 (10)
I3120.096 (4)0.116 (3)0.160 (3)0.029 (3)0.062 (3)0.071 (2)
Zn360.060 (4)0.037 (2)0.133 (4)0.021 (3)0.047 (4)0.010 (2)
I3110.132 (2)0.051 (3)0.251 (8)0.001 (2)0.030 (4)0.033 (4)
I4050.150 (6)0.039 (2)0.092 (3)0.0066 (15)0.047 (3)0.0015 (15)
Zn430.086 (7)0.068 (3)0.077 (4)0.049 (5)0.037 (5)0.023 (2)
I4060.136 (6)0.166 (5)0.106 (4)0.058 (4)0.012 (3)0.026 (4)
I4040.111 (3)0.066 (2)0.195 (5)0.019 (2)0.029 (3)0.039 (3)
Zn420.108 (5)0.044 (3)0.113 (6)0.001 (3)0.032 (5)0.002 (3)
I4030.181 (5)0.063 (2)0.139 (4)0.041 (3)0.078 (4)0.041 (2)
I4080.351 (16)0.075 (3)0.170 (8)0.098 (7)0.170 (10)0.069 (4)
Zn440.251 (18)0.029 (3)0.157 (13)0.015 (8)0.114 (12)0.009 (6)
I4070.279 (13)0.078 (4)0.281 (12)0.076 (7)0.154 (11)0.038 (6)
I3090.115 (2)0.0513 (12)0.1180 (16)0.0061 (13)0.022 (2)0.0071 (10)
Zn350.069 (4)0.0523 (18)0.0647 (19)0.009 (2)0.017 (2)0.0112 (12)
I3100.1074 (18)0.136 (2)0.076 (2)0.0427 (13)0.0091 (12)0.0052 (17)
Zn410.025 (3)0.0399 (18)0.122 (3)0.018 (2)0.049 (3)0.0162 (16)
I4020.090 (3)0.0520 (13)0.162 (3)0.0080 (16)0.050 (3)0.0397 (16)
I4010.0639 (19)0.117 (3)0.216 (4)0.0055 (15)0.0352 (19)0.117 (3)
C7A0.088 (10)0.039 (7)0.088 (13)0.003 (7)0.024 (9)0.009 (7)
C1A0.050 (11)0.053 (10)0.126 (14)0.005 (9)0.016 (11)0.006 (8)
C2A0.043 (10)0.051 (8)0.106 (13)0.009 (8)0.018 (10)0.006 (8)
C3A0.040 (9)0.043 (8)0.088 (10)0.014 (8)0.008 (9)0.005 (7)
C4A0.054 (10)0.044 (7)0.094 (10)0.005 (7)0.009 (9)0.007 (6)
C5A0.049 (10)0.056 (8)0.101 (10)0.001 (9)0.001 (9)0.021 (7)
C6A0.048 (11)0.058 (9)0.126 (13)0.005 (9)0.007 (12)0.015 (9)
O2A0.075 (9)0.063 (9)0.103 (13)0.005 (7)0.020 (8)0.001 (9)
C8A0.091 (11)0.038 (8)0.104 (14)0.010 (7)0.026 (9)0.002 (8)
C9A0.130 (16)0.045 (8)0.097 (17)0.016 (9)0.032 (13)0.004 (10)
C11A0.152 (18)0.051 (9)0.095 (17)0.029 (10)0.037 (14)0.017 (10)
O1A0.064 (9)0.076 (12)0.092 (12)0.015 (8)0.006 (8)0.040 (9)
C10A0.158 (19)0.043 (11)0.107 (18)0.009 (10)0.051 (13)0.008 (11)
C14A0.082 (16)0.09 (2)0.20 (3)0.008 (15)0.007 (17)0.04 (2)
C4220.117 (14)0.100 (14)0.098 (13)0.043 (10)0.004 (9)0.053 (10)
C4230.117 (14)0.100 (14)0.098 (13)0.043 (10)0.004 (9)0.053 (10)
O3A0.122 (12)0.070 (10)0.073 (11)0.045 (9)0.016 (9)0.008 (8)
C12A0.120 (12)0.052 (9)0.067 (12)0.027 (8)0.034 (9)0.014 (8)
C15A0.136 (18)0.10 (2)0.10 (2)0.070 (18)0.026 (17)0.031 (19)
C13A0.086 (15)0.071 (13)0.101 (12)0.008 (12)0.014 (12)0.028 (9)
Geometric parameters (Å, º) top
I409—Zn452.56 (3)C329—H3290.9500
I301—Zn312.456 (14)C342—C3391.471 (16)
I308—Zn342.539 (7)C339—C3401.377 (17)
I305—Zn332.37 (2)C339—C3381.362 (18)
I412—Zn462.463 (17)C317—H3170.9500
I302—Zn312.583 (16)C317—C3181.349 (17)
I410—Zn452.40 (3)C368—H3680.9500
I411—Zn462.564 (17)C334—C3261.47 (2)
I307—Zn342.526 (5)C334—C3351.39 (2)
I306—Zn332.556 (19)C334—C3331.40 (2)
I303—Zn322.520 (4)C345—C3461.380 (16)
I304—Zn322.526 (5)C358—H3580.9500
Zn45—N3192.08 (3)C358—C3591.386 (19)
Zn45—N3182.19 (2)C359—H3590.9500
Zn31—N311i2.261 (12)C354—H3540.9500
Zn31—N3011.997 (12)C302—H3020.9500
Zn33—N3072.004 (18)C302—C3011.355 (16)
Zn33—N3061.971 (16)C310—H3100.9500
Zn46—N3242.255 (16)C310—C3111.371 (18)
Zn46—N317ii2.039 (14)C361—C3631.46 (2)
Zn34—N3132.064 (13)C318—H3180.9500
Zn34—N3122.078 (16)C350—H3500.9500
Zn32—N3052.110 (10)C350—C3511.337 (17)
Zn32—N323iii1.964 (16)C331—H3310.9500
N304—C3081.335 (13)C331—C3301.43 (2)
N304—C3071.324 (12)C311—H3110.9500
N302—C3061.307 (13)C304—H3040.9500
N302—C3081.361 (13)C304—C3051.403 (15)
N316—C3441.351 (13)C305—H3050.9500
N316—C3431.308 (14)C313—H3130.9500
N309—C3251.329 (15)C313—C3121.371 (18)
N309—C3241.341 (15)C337—H3370.9500
N314—C3441.347 (15)C337—C3381.37 (2)
N314—C3421.344 (15)C340—H3400.9500
N303—C3061.344 (13)C340—C3411.419 (19)
N303—C3071.332 (12)C314—H3140.9500
N320—C3621.353 (15)C312—H3120.9500
N320—C3601.351 (15)C301—H3010.9500
N311—C3291.299 (17)C341—H3410.9500
N311—C3301.31 (2)C351—H3510.9500
N311—Zn41iv1.921 (12)C320—H3200.9500
N321—C3601.289 (17)C320—C3191.40 (2)
N321—C3611.339 (17)C363—C3641.40 (3)
N305—C3111.345 (19)C363—C3671.36 (2)
N305—C3121.296 (19)C338—H3380.9500
N305—Zn422.126 (13)C346—H3460.9500
N315—C3431.350 (14)C346—C3471.374 (18)
N315—C3421.323 (13)C356—H3560.9500
N301—C3051.342 (15)C356—C3551.43 (2)
N301—C3011.335 (17)C348—H3480.9500
N301—Zn412.206 (11)C347—H3470.9500
N313—C3371.36 (2)C364—H3640.9500
N313—C3411.31 (2)C364—C3651.43 (3)
N313—Zn442.104 (16)C330—H3300.9500
N324—C3681.294 (18)C319—H3190.9500
N324—C3721.31 (3)C371—H3710.9500
N324—Zn361.897 (15)C371—C3721.42 (3)
N319—C3591.304 (17)C335—H3350.9500
N319—C3551.27 (2)C335—C3361.34 (2)
N319—Zn352.025 (13)C365—H3650.9500
N318—C3541.360 (14)C355—H3550.9500
N318—C3501.323 (17)C372—H3720.9500
N318—Zn352.018 (12)C367—H3670.9500
N307—C3191.300 (18)C367—C3661.32 (3)
N307—C3231.37 (3)C333—H3330.9500
N307—Zn432.10 (2)C333—C3321.40 (3)
N307—C4231.37 (3)C336—H3360.9500
N306—C3181.325 (16)C366—H3660.9500
N306—C3141.331 (15)C332—H3320.9500
N306—Zn432.219 (19)C322—H3220.9500
N322—C3621.300 (17)C322—C3231.39 (3)
N322—C3611.364 (17)C323—H3230.9500
C362—C3701.464 (17)I312—Zn362.541 (14)
N310—C3251.329 (17)Zn36—I3112.528 (15)
N310—C3261.350 (16)I405—Zn432.69 (3)
C309—C3071.482 (13)Zn43—I4062.52 (2)
C309—C3101.375 (16)I404—Zn422.539 (10)
C309—C3131.382 (16)Zn42—I4032.524 (10)
C357—C3601.521 (18)I408—Zn442.522 (16)
C357—C3581.33 (2)Zn44—I4072.521 (19)
C357—C3561.35 (2)I309—Zn352.515 (9)
C344—C3521.478 (15)Zn35—I3102.584 (9)
C327—C3251.458 (16)Zn41—I4022.491 (13)
C327—C3281.361 (19)Zn41—I4012.524 (12)
C327—C3311.384 (18)C7A—C4A1.501 (15)
N317—C3481.332 (14)C7A—C8A1.400 (15)
N317—C3471.315 (19)C7A—C12A1.391 (15)
N317—Zn36v2.132 (13)C1A—H1A0.9500
N308—C3241.296 (18)C1A—C2A1.3900
N308—C3261.362 (17)C1A—C6A1.3900
C306—C3031.488 (13)C2A—H2A0.9500
N323—C3651.26 (2)C2A—C3A1.3900
N323—C3661.31 (3)C3A—H3A0.9500
N323—Zn42vi2.31 (2)C3A—C4A1.3900
C343—C3451.492 (14)C4A—C5A1.3900
C328—H3280.9500C5A—C6A1.3900
C328—C3291.389 (17)C5A—C13A1.523 (18)
C308—C3161.476 (15)C6A—H6A0.9500
C370—C3691.39 (2)O2A—C8A1.371 (16)
C370—C3711.36 (2)O2A—C14A1.432 (14)
C321—C3241.475 (18)C8A—C9A1.388 (15)
C321—C3201.34 (2)C9A—H9A0.9500
C321—C3221.43 (2)C9A—C10A1.384 (16)
C321—C4221.42 (3)C11A—H11A0.9500
C316—C3151.366 (16)C11A—C10A1.386 (16)
C316—C3171.397 (15)C11A—C12A1.391 (16)
C303—C3021.381 (15)O1A—H1AA0.8400
C303—C3041.383 (17)O1A—C13A1.421 (14)
C369—H3690.9500C10A—H10A0.9500
C369—C3681.376 (18)C14A—H14A0.9800
N312—C3361.32 (2)C14A—H14B0.9800
N312—C3321.27 (2)C14A—H14C0.9800
N312—Zn441.99 (2)C422—H4220.9500
C352—C3531.372 (17)C422—C4231.39 (3)
C352—C3511.406 (14)C423—H4230.9500
C315—H3150.9500O3A—C12A1.379 (17)
C315—C3141.381 (16)O3A—C15A1.437 (14)
C349—H3490.9500C15A—H15A0.9800
C349—C3451.373 (16)C15A—H15B0.9800
C349—C3481.404 (14)C15A—H15C0.9800
C353—H3530.9500C13A—H13A0.9900
C353—C3541.351 (17)C13A—H13B0.9900
I410—Zn45—I409126.2 (11)C309—C310—H310120.3
N319—Zn45—I409103.8 (11)C311—C310—C309119.5 (12)
N319—Zn45—I410119.7 (10)C311—C310—H310120.3
N319—Zn45—N31896.7 (10)N321—C361—N322123.2 (15)
N318—Zn45—I40997.9 (7)N321—C361—C363119.3 (13)
N318—Zn45—I410106.2 (11)N322—C361—C363117.5 (13)
I301—Zn31—I302127.8 (5)N306—C318—C317124.3 (11)
N311i—Zn31—I301109.1 (6)N306—C318—H318117.8
N311i—Zn31—I302103.4 (5)C317—C318—H318117.8
N301—Zn31—I301109.2 (6)N318—C350—H350117.0
N301—Zn31—I302106.5 (7)N318—C350—C351126.1 (11)
N301—Zn31—N311i96.1 (5)C351—C350—H350117.0
I305—Zn33—I306118.9 (8)C327—C331—H331122.0
N307—Zn33—I305109.5 (8)C327—C331—C330116.0 (16)
N307—Zn33—I306103.2 (7)C330—C331—H331122.0
N306—Zn33—I305114.0 (8)N305—C311—C310121.7 (13)
N306—Zn33—I306101.9 (8)N305—C311—H311119.2
N306—Zn33—N307108.3 (8)C310—C311—H311119.2
I412—Zn46—I411127.6 (5)C303—C304—H304120.6
N324—Zn46—I412109.8 (7)C303—C304—C305118.8 (11)
N324—Zn46—I411100.9 (6)C305—C304—H304120.6
N317ii—Zn46—I412108.9 (7)N301—C305—C304120.1 (11)
N317ii—Zn46—I411110.8 (8)N301—C305—H305120.0
N317ii—Zn46—N32493.0 (6)C304—C305—H305120.0
I307—Zn34—I308122.0 (3)C309—C313—H313120.6
N313—Zn34—I308109.0 (5)C312—C313—C309118.8 (13)
N313—Zn34—I307108.8 (4)C312—C313—H313120.6
N313—Zn34—N312100.3 (6)N313—C337—H337119.4
N312—Zn34—I308103.9 (4)N313—C337—C338121.1 (16)
N312—Zn34—I307110.7 (5)C338—C337—H337119.4
I303—Zn32—I304120.99 (14)C339—C340—H340120.5
N305—Zn32—I303111.3 (4)C339—C340—C341119.0 (14)
N305—Zn32—I304104.8 (4)C341—C340—H340120.5
N323iii—Zn32—I303111.6 (6)N306—C314—C315121.5 (12)
N323iii—Zn32—I304103.8 (6)N306—C314—H314119.3
N323iii—Zn32—N305102.6 (5)C315—C314—H314119.3
C307—N304—C308117.0 (8)N305—C312—C313123.2 (13)
C306—N302—C308115.1 (9)N305—C312—H312118.4
C343—N316—C344114.8 (10)C313—C312—H312118.4
C325—N309—C324115.5 (12)N301—C301—C302121.0 (11)
C342—N314—C344115.4 (8)N301—C301—H301119.5
C307—N303—C306115.2 (8)C302—C301—H301119.5
C360—N320—C362113.2 (12)N313—C341—C340122.7 (12)
C329—N311—Zn31iv121.8 (12)N313—C341—H341118.7
C329—N311—C330118.2 (12)C340—C341—H341118.7
C329—N311—Zn41iv126.9 (12)C352—C351—H351121.2
C330—N311—Zn31iv119.5 (9)C350—C351—C352117.6 (11)
C330—N311—Zn41iv114.9 (10)C350—C351—H351121.2
C360—N321—C361116.5 (12)C321—C320—H320119.3
C311—N305—Zn32124.1 (10)C321—C320—C319121.4 (15)
C311—N305—Zn42101.6 (9)C319—C320—H320119.3
C312—N305—Zn32117.3 (9)C364—C363—C361119.2 (15)
C312—N305—C311118.6 (11)C367—C363—C361126.0 (17)
C312—N305—Zn42138.9 (9)C367—C363—C364114.5 (19)
C342—N315—C343114.4 (9)C339—C338—C337122.1 (14)
C305—N301—Zn31116.0 (8)C339—C338—H338119.0
C305—N301—Zn41120.4 (8)C337—C338—H338119.0
C301—N301—Zn31121.3 (8)C345—C346—H346120.9
C301—N301—C305120.9 (9)C347—C346—C345118.2 (12)
C301—N301—Zn41118.6 (7)C347—C346—H346120.9
C337—N313—Zn34114.6 (11)C357—C356—H356121.9
C337—N313—Zn44130.0 (13)C357—C356—C355116.3 (18)
C341—N313—Zn34127.5 (9)C355—C356—H356121.9
C341—N313—C337117.8 (12)N317—C348—C349120.0 (11)
C341—N313—Zn44111.9 (11)N317—C348—H348120.0
C368—N324—Zn46122.0 (13)C349—C348—H348120.0
C368—N324—C372116.7 (13)N317—C347—C346124.5 (12)
C368—N324—Zn36129.9 (14)N317—C347—H347117.8
C372—N324—Zn46120.5 (11)C346—C347—H347117.8
C372—N324—Zn36113.0 (11)C363—C364—H364122.8
C359—N319—Zn45114.5 (13)C363—C364—C365114.3 (18)
C359—N319—Zn35126.7 (12)C365—C364—H364122.8
C355—N319—Zn45129.6 (13)N311—C330—C331124.4 (14)
C355—N319—C359115.6 (13)N311—C330—H330117.8
C355—N319—Zn35117.7 (11)C331—C330—H330117.8
C354—N318—Zn45127.0 (10)N307—C319—C320121.5 (18)
C354—N318—Zn35119.7 (8)N307—C319—H319119.3
C350—N318—Zn45115.8 (10)C320—C319—H319119.3
C350—N318—C354116.1 (10)C370—C371—H371121.0
C350—N318—Zn35124.2 (8)C370—C371—C372118 (2)
C319—N307—Zn33127.1 (13)C372—C371—H371121.0
C319—N307—C323117.7 (14)C334—C335—H335119.0
C319—N307—Zn43116.8 (13)C336—C335—C334122.1 (15)
C319—N307—C423108.8 (18)C336—C335—H335119.0
C323—N307—Zn33112.3 (11)N323—C365—C364129 (2)
C423—N307—Zn43123.0 (14)N323—C365—H365115.4
C318—N306—Zn33122.5 (9)C364—C365—H365115.4
C318—N306—C314118.2 (10)N319—C355—C356125.0 (16)
C318—N306—Zn43117.7 (10)N319—C355—H355117.5
C314—N306—Zn33119.2 (10)C356—C355—H355117.5
C314—N306—Zn43123.6 (9)N324—C372—C371124.4 (18)
C362—N322—C361115.0 (12)N324—C372—H372117.8
N320—C362—C370118.2 (13)C371—C372—H372117.8
N322—C362—N320126.2 (11)C363—C367—H367118.4
N322—C362—C370115.6 (11)C366—C367—C363123 (2)
C325—N310—C326115.9 (12)C366—C367—H367118.4
C310—C309—C307121.4 (9)C334—C333—H333121.3
C310—C309—C313117.8 (10)C334—C333—C332117.4 (16)
C313—C309—C307120.7 (10)C332—C333—H333121.3
C358—C357—C360123.3 (11)N312—C336—C335121.8 (15)
C358—C357—C356118.4 (14)N312—C336—H336119.1
C356—C357—C360118.0 (15)C335—C336—H336119.1
N316—C344—C352116.3 (10)N323—C366—C367125 (2)
N314—C344—N316123.7 (10)N323—C366—H366117.4
N314—C344—C352120.0 (9)C367—C366—H366117.4
C328—C327—C325121.9 (11)N312—C332—C333125.2 (16)
C328—C327—C331118.2 (12)N312—C332—H332117.4
C331—C327—C325119.9 (14)C333—C332—H332117.4
N309—C325—C327118.2 (13)C321—C322—H322121.4
N310—C325—N309124.5 (11)C323—C322—C321117 (2)
N310—C325—C327117.4 (11)C323—C322—H322121.4
C348—N317—Zn46v118.8 (8)N307—C323—C322122.1 (18)
C348—N317—Zn36v123.5 (8)N307—C323—H323118.9
C347—N317—Zn46v120.8 (9)C322—C323—H323118.9
C347—N317—C348118.7 (10)N324—Zn36—N317ii101.2 (6)
C347—N317—Zn36v117.8 (8)N324—Zn36—I312105.4 (8)
C324—N308—C326116.1 (11)N324—Zn36—I311111.6 (7)
N302—C306—N303125.6 (8)N317ii—Zn36—I312101.6 (6)
N302—C306—C303117.1 (9)N317ii—Zn36—I311106.4 (7)
N303—C306—C303117.2 (9)I311—Zn36—I312127.1 (4)
Zn32vi—N323—Zn42vi22.2 (3)N307—Zn43—N30696.3 (8)
C365—N323—Zn32vi126.7 (17)N307—Zn43—I405103.2 (9)
C365—N323—C366113.0 (19)N307—Zn43—I406111.6 (9)
C365—N323—Zn42vi107.9 (16)N306—Zn43—I405100.9 (8)
C366—N323—Zn32vi120.3 (14)N306—Zn43—I406107.1 (9)
C366—N323—Zn42vi137.2 (14)I406—Zn43—I405131.8 (7)
N316—C343—N315126.4 (9)N305—Zn42—N323iii91.6 (6)
N316—C343—C345118.5 (10)N305—Zn42—I404119.1 (5)
N315—C343—C345115.0 (9)N305—Zn42—I403102.2 (5)
C327—C328—H328119.5N323iii—Zn42—I404122.7 (6)
C327—C328—C329121.0 (12)N323iii—Zn42—I40392.8 (5)
C329—C328—H328119.5I403—Zn42—I404121.8 (3)
N304—C308—N302122.9 (9)N313—Zn44—I408115.2 (8)
N304—C308—C316120.1 (9)N313—Zn44—I407100.6 (8)
N302—C308—C316117.0 (9)N312—Zn44—N313101.8 (8)
C369—C370—C362121.6 (12)N312—Zn44—I408116.8 (9)
C371—C370—C362121.5 (16)N312—Zn44—I40798.1 (9)
C371—C370—C369116.8 (14)I407—Zn44—I408120.9 (6)
C320—C321—C324122.3 (12)N319—Zn35—I309109.3 (5)
C320—C321—C322117.5 (14)N319—Zn35—I310102.3 (6)
C320—C321—C422105 (2)N318—Zn35—N319104.5 (5)
C322—C321—C324119.2 (17)N318—Zn35—I309109.9 (5)
C422—C321—C324120.1 (17)N318—Zn35—I310105.1 (5)
C315—C316—C308121.0 (10)I309—Zn35—I310124.0 (3)
C315—C316—C317118.5 (10)N311i—Zn41—N301100.2 (5)
C317—C316—C308120.4 (11)N311i—Zn41—I402111.7 (6)
N320—C360—C357114.7 (13)N311i—Zn41—I401109.3 (6)
N321—C360—N320125.8 (11)N301—Zn41—I402109.0 (5)
N321—C360—C357119.5 (11)N301—Zn41—I401101.3 (5)
N304—C307—N303123.8 (9)I402—Zn41—I401122.6 (4)
N304—C307—C309117.9 (8)C8A—C7A—C4A118.9 (13)
N303—C307—C309118.2 (8)C12A—C7A—C4A120.6 (14)
N309—C324—C321117.0 (13)C12A—C7A—C8A120.5 (12)
N308—C324—N309125.3 (12)C2A—C1A—H1A120.0
N308—C324—C321117.7 (11)C2A—C1A—C6A120.0
C302—C303—C306120.8 (11)C6A—C1A—H1A120.0
C302—C303—C304118.8 (10)C1A—C2A—H2A120.0
C304—C303—C306120.4 (10)C3A—C2A—C1A120.0
C370—C369—H369120.0C3A—C2A—H2A120.0
C368—C369—C370120.1 (13)C2A—C3A—H3A120.0
C368—C369—H369120.0C2A—C3A—C4A120.0
C336—N312—Zn34124.6 (12)C4A—C3A—H3A120.0
C336—N312—Zn44110.6 (13)C3A—C4A—C7A117.3 (15)
C332—N312—Zn34117.1 (13)C5A—C4A—C7A122.7 (15)
C332—N312—C336118.1 (16)C5A—C4A—C3A120.0
C332—N312—Zn44131.1 (13)C4A—C5A—C6A120.0
C353—C352—C344122.1 (10)C4A—C5A—C13A117.8 (13)
C353—C352—C351117.4 (11)C6A—C5A—C13A122.2 (13)
C351—C352—C344120.5 (11)C1A—C6A—H6A120.0
C316—C315—H315120.2C5A—C6A—C1A120.0
C316—C315—C314119.6 (11)C5A—C6A—H6A120.0
C314—C315—H315120.2C8A—O2A—C14A120 (2)
C345—C349—H349119.6O2A—C8A—C7A117.5 (14)
C345—C349—C348120.8 (10)O2A—C8A—C9A123.1 (16)
C348—C349—H349119.6C9A—C8A—C7A119.4 (13)
C352—C353—H353119.6C8A—C9A—H9A119.8
C354—C353—C352120.8 (11)C10A—C9A—C8A120.4 (15)
C354—C353—H353119.6C10A—C9A—H9A119.8
N311—C329—C328122.2 (15)C10A—C11A—H11A119.7
N311—C329—H329118.9C10A—C11A—C12A120.6 (15)
C328—C329—H329118.9C12A—C11A—H11A119.7
N314—C342—C339117.7 (9)C13A—O1A—H1AA109.5
N315—C342—N314124.8 (10)C9A—C10A—C11A119.8 (15)
N315—C342—C339117.2 (10)C9A—C10A—H10A120.1
C340—C339—C342123.4 (11)C11A—C10A—H10A120.1
C338—C339—C342119.7 (10)O2A—C14A—H14A109.5
C338—C339—C340116.9 (12)O2A—C14A—H14B109.5
C316—C317—H317121.1O2A—C14A—H14C109.5
C318—C317—C316117.8 (12)H14A—C14A—H14B109.5
C318—C317—H317121.1H14A—C14A—H14C109.5
N324—C368—C369124.0 (16)H14B—C14A—H14C109.5
N324—C368—H368118.0C321—C422—H422121.0
C369—C368—H368118.0C423—C422—C321118 (3)
C335—C334—C326123.0 (14)C423—C422—H422121.0
C335—C334—C333115.1 (17)N307—C423—C422121 (2)
C333—C334—C326121.9 (15)N307—C423—H423119.3
C349—C345—C343121.8 (10)C422—C423—H423119.3
C349—C345—C346117.6 (10)C12A—O3A—C15A116 (2)
C346—C345—C343120.6 (11)C11A—C12A—C7A119.0 (14)
N310—C326—N308122.6 (16)O3A—C12A—C7A115.9 (15)
N310—C326—C334119.9 (13)O3A—C12A—C11A124.9 (16)
N308—C326—C334117.4 (12)O3A—C15A—H15A109.5
C357—C358—H358120.3O3A—C15A—H15B109.5
C357—C358—C359119.4 (13)O3A—C15A—H15C109.5
C359—C358—H358120.3H15A—C15A—H15B109.5
N319—C359—C358123.9 (16)H15A—C15A—H15C109.5
N319—C359—H359118.1H15B—C15A—H15C109.5
C358—C359—H359118.1C5A—C13A—H13A108.9
N318—C354—H354119.0C5A—C13A—H13B108.9
C353—C354—N318121.9 (11)O1A—C13A—C5A113.2 (19)
C353—C354—H354119.0O1A—C13A—H13A108.9
C303—C302—H302119.9O1A—C13A—H13B108.9
C301—C302—C303120.3 (11)H13A—C13A—H13B107.8
C301—C302—H302119.9
Zn45—N319—C359—C358177.1 (13)C334—C333—C332—N3124 (4)
Zn45—N319—C355—C356177.3 (15)C345—C349—C348—N3172 (3)
Zn45—N318—C354—C353165.5 (16)C345—C346—C347—N3174 (4)
Zn45—N318—C350—C351167.2 (19)C326—N310—C325—N3092.4 (16)
Zn31iv—N311—C329—C328168.5 (9)C326—N310—C325—C327176.0 (10)
Zn31iv—N311—C330—C331167.7 (12)C326—N308—C324—N3092.8 (19)
Zn31—N301—C305—C304168.1 (13)C326—N308—C324—C321174.2 (11)
Zn31—N301—C301—C302170.6 (15)C326—C334—C335—C336177.0 (18)
Zn33—N307—C319—C320174.5 (13)C326—C334—C333—C332178.1 (18)
Zn33—N307—C323—C322179 (3)C358—C357—C360—N3200.7 (16)
Zn33—N306—C318—C317178.8 (16)C358—C357—C360—N321179.9 (12)
Zn33—N306—C314—C315179.5 (14)C358—C357—C356—C35510 (2)
Zn46—N324—C368—C369169.7 (10)C359—N319—C355—C35610 (3)
Zn46—N324—C372—C371169.3 (15)C354—N318—C350—C3512 (3)
Zn46v—N317—C348—C349164.1 (13)C302—C303—C304—C3051 (2)
Zn46v—N317—C347—C346167 (2)C310—C309—C307—N304173.5 (14)
Zn34—N313—C337—C338175.7 (16)C310—C309—C307—N30310 (2)
Zn34—N313—C341—C340179.2 (13)C310—C309—C313—C3125 (3)
Zn34—N312—C336—C335169.8 (16)C361—N321—C360—N3202.1 (16)
Zn34—N312—C332—C333171.0 (19)C361—N321—C360—C357178.8 (10)
Zn32—N305—C311—C310179.0 (13)C361—N322—C362—N3202.2 (17)
Zn32—N305—C312—C313173.8 (15)C361—N322—C362—C370177.1 (10)
Zn32vi—N323—C365—C364177.9 (18)C361—C363—C364—C365177.5 (16)
Zn32vi—N323—C366—C367180 (2)C361—C363—C367—C366179 (2)
N304—C308—C316—C315173.1 (14)C318—N306—C314—C3152 (2)
N304—C308—C316—C3175 (2)C350—N318—C354—C3532 (2)
N302—C306—C303—C302179.4 (15)C331—C327—C325—N309169.4 (12)
N302—C306—C303—C3040 (2)C331—C327—C325—N31012.0 (16)
N302—C308—C316—C3154 (2)C331—C327—C328—C3292.7 (18)
N302—C308—C316—C317177.8 (14)C311—N305—C312—C3135 (3)
N316—C344—C352—C3532 (2)C304—C303—C302—C3012 (3)
N316—C344—C352—C351178.4 (15)C305—N301—C301—C3027 (3)
N316—C343—C345—C3492 (2)C313—C309—C307—N3049 (2)
N316—C343—C345—C346176.3 (17)C313—C309—C307—N303167.5 (14)
N314—C344—C352—C353176.0 (15)C313—C309—C310—C3110 (2)
N314—C344—C352—C3514 (2)C337—N313—C341—C3401 (3)
N314—C342—C339—C3404 (2)C340—C339—C338—C3370 (3)
N314—C342—C339—C338175.4 (15)C314—N306—C318—C3171 (3)
N303—C306—C303—C3023 (2)C312—N305—C311—C3101 (3)
N303—C306—C303—C304176.5 (13)C301—N301—C305—C3043 (2)
N320—C362—C370—C3694.9 (16)C341—N313—C337—C3384 (3)
N320—C362—C370—C371171.0 (13)C351—C352—C353—C3542 (3)
N321—C361—C363—C36422 (2)C320—C321—C324—N30917.5 (19)
N321—C361—C363—C367164.6 (18)C320—C321—C324—N308165.2 (14)
N315—C343—C345—C349179.9 (14)C320—C321—C322—C3237 (4)
N315—C343—C345—C3462 (2)C320—C321—C422—C42342 (5)
N315—C342—C339—C340171.2 (16)C363—C364—C365—N3237 (3)
N315—C342—C339—C33810 (2)C363—C367—C366—N3232 (4)
N313—C337—C338—C3395 (3)C338—C339—C340—C3415 (3)
N318—C350—C351—C3520 (3)C356—C357—C360—N320173.2 (13)
N322—C362—C370—C369174.4 (11)C356—C357—C360—N3216.0 (18)
N322—C362—C370—C3719.7 (18)C356—C357—C358—C35911 (2)
N322—C361—C363—C364158.1 (16)C348—N317—C347—C3462 (3)
N322—C361—C363—C36716 (2)C348—C349—C345—C343178.6 (14)
C362—N320—C360—N3214.7 (15)C348—C349—C345—C3460 (3)
C362—N320—C360—C357176.2 (9)C347—N317—C348—C3491 (3)
C362—N322—C361—N3211.0 (18)C364—C363—C367—C3667 (3)
C362—N322—C361—C363179.3 (11)C330—N311—C329—C3283.1 (18)
C362—C370—C369—C368176.6 (11)C319—N307—C323—C32217 (4)
C362—C370—C371—C372177.2 (15)C319—N307—C423—C42231 (5)
C309—C310—C311—N3053 (3)C371—C370—C369—C3680.5 (19)
C309—C313—C312—N3058 (3)C335—C334—C326—N31014 (2)
C357—C358—C359—N3191 (2)C335—C334—C326—N308162.6 (16)
C357—C356—C355—N3191 (3)C335—C334—C333—C3325 (3)
C344—N316—C343—N3153 (2)C365—N323—C366—C3670 (4)
C344—N316—C343—C345179.8 (12)C355—N319—C359—C3589 (2)
C344—N314—C342—N3151 (2)C372—N324—C368—C3690 (2)
C344—N314—C342—C339175.2 (13)C372—N324—Zn36—N317ii84.0 (14)
C344—C352—C353—C354178.3 (15)C372—N324—Zn36—I312170.5 (12)
C344—C352—C351—C350178.0 (16)C372—N324—Zn36—I31128.9 (14)
C327—C328—C329—N3110.3 (18)C367—C363—C364—C3658 (3)
C327—C331—C330—N3112 (2)C333—C334—C326—N310162.9 (16)
C325—N309—C324—N3083.2 (17)C333—C334—C326—N30821 (2)
C325—N309—C324—C321173.8 (10)C333—C334—C335—C3366 (3)
C325—N310—C326—N3081.9 (18)C336—N312—C332—C3334 (3)
C325—N310—C326—C334178.3 (12)C366—N323—C365—C3642 (3)
C325—C327—C328—C329176.8 (10)C332—N312—C336—C3355 (3)
C325—C327—C331—C330177.8 (12)C322—C321—C324—N309151.3 (18)
C306—N302—C308—N3047 (2)C322—C321—C324—N30826 (2)
C306—N302—C308—C316176.1 (12)C322—C321—C320—C3199 (3)
C306—N303—C307—N3043.5 (19)C323—N307—C319—C32016 (3)
C306—N303—C307—C309173.0 (12)Zn36—N324—C368—C369171.7 (10)
C306—C303—C302—C301177.9 (17)Zn36—N324—C372—C371172.5 (16)
C306—C303—C304—C305178.9 (14)Zn36v—N317—C348—C349177.5 (13)
C343—N316—C344—N3147 (2)Zn36v—N317—C347—C346179 (2)
C343—N316—C344—C352174.8 (12)Zn43—N307—C319—C320178.9 (14)
C343—N315—C342—N3143 (2)Zn43—N307—C423—C422173 (4)
C343—N315—C342—C339171.0 (13)Zn43—N306—C318—C317171.5 (17)
C343—C345—C346—C347178.7 (19)Zn43—N306—C314—C315170.5 (14)
C328—C327—C325—N30910.1 (16)Zn42—N305—C311—C310171.0 (16)
C328—C327—C325—N310168.5 (10)Zn42—N305—C312—C313172.0 (14)
C328—C327—C331—C3302 (2)Zn42vi—N323—C365—C364165 (2)
C308—N304—C307—N3031 (2)Zn42vi—N323—C366—C367161.7 (19)
C308—N304—C307—C309175.4 (12)Zn44—N313—C337—C338177.8 (16)
C308—N302—C306—N3034 (2)Zn44—N313—C341—C340173.7 (15)
C308—N302—C306—C303179.8 (12)Zn44—N312—C336—C335180.0 (18)
C308—C316—C315—C314179.2 (14)Zn44—N312—C332—C333178.1 (19)
C308—C316—C317—C318179.8 (16)Zn35—N319—C359—C358171.8 (11)
C370—C369—C368—N3240.0 (19)Zn35—N319—C355—C356170.9 (16)
C370—C371—C372—N3241 (3)Zn35—N318—C354—C353176.7 (13)
C321—C320—C319—N3073 (3)Zn35—N318—C350—C351177.0 (16)
C321—C322—C323—N3075 (4)Zn41iv—N311—C329—C328174.3 (9)
C321—C422—C423—N3078 (7)Zn41iv—N311—C330—C331173.6 (13)
C316—C315—C314—N3061 (3)Zn41—N301—C305—C304178.4 (12)
C316—C317—C318—N3060 (3)Zn41—N301—C301—C302178.1 (15)
C360—N320—C362—N3224.7 (15)C7A—C4A—C5A—C6A179.2 (15)
C360—N320—C362—C370174.5 (9)C7A—C4A—C5A—C13A0.1 (19)
C360—N321—C361—N3221.0 (18)C7A—C8A—C9A—C10A1 (5)
C360—N321—C361—C363179.3 (11)C1A—C2A—C3A—C4A0.0
C360—C357—C358—C359175.3 (12)C2A—C1A—C6A—C5A0.0
C360—C357—C356—C355176.0 (15)C2A—C3A—C4A—C7A179.2 (14)
C307—N304—C308—N3024 (2)C2A—C3A—C4A—C5A0.0
C307—N304—C308—C316178.8 (12)C3A—C4A—C5A—C6A0.0
C307—N303—C306—N3021 (2)C3A—C4A—C5A—C13A179.3 (17)
C307—N303—C306—C303175.3 (12)C4A—C7A—C8A—O2A1 (4)
C307—C309—C310—C311177.1 (15)C4A—C7A—C8A—C9A179 (3)
C307—C309—C313—C312172.2 (15)C4A—C7A—C12A—C11A178 (3)
C324—N309—C325—N3103.0 (15)C4A—C7A—C12A—O3A2 (4)
C324—N309—C325—C327175.5 (10)C4A—C5A—C6A—C1A0.0
C324—N308—C326—N3102.1 (19)C4A—C5A—C13A—O1A160.4 (15)
C324—N308—C326—C334178.5 (12)C6A—C1A—C2A—C3A0.0
C324—C321—C320—C319178.0 (14)C6A—C5A—C13A—O1A20 (3)
C324—C321—C322—C323177 (2)O2A—C8A—C9A—C10A177 (3)
C324—C321—C422—C423176 (3)C8A—C7A—C4A—C3A109 (2)
C303—C302—C301—N3016 (3)C8A—C7A—C4A—C5A70 (3)
C303—C304—C305—N3010 (2)C8A—C7A—C12A—C11A4 (5)
C369—C370—C371—C3721 (2)C8A—C7A—C12A—O3A180 (3)
C352—C353—C354—N3180 (3)C8A—C9A—C10A—C11A3 (5)
C315—C316—C317—C3181 (2)C10A—C11A—C12A—C7A6 (5)
C349—C345—C346—C3473 (3)C10A—C11A—C12A—O3A178 (3)
C353—C352—C351—C3502 (3)C14A—O2A—C8A—C7A179 (3)
C329—N311—C330—C3314 (2)C14A—O2A—C8A—C9A3 (5)
C342—N314—C344—N3167 (2)C422—C321—C324—N309154 (3)
C342—N314—C344—C352175.7 (13)C422—C321—C324—N30829 (3)
C342—N315—C343—N3163 (2)C422—C321—C320—C31940 (3)
C342—N315—C343—C345175.2 (13)C423—N307—C319—C32034 (3)
C342—C339—C340—C341175.5 (15)C12A—C7A—C4A—C3A73 (3)
C342—C339—C338—C337179.6 (18)C12A—C7A—C4A—C5A108 (3)
C339—C340—C341—N3136 (3)C12A—C7A—C8A—O2A177 (3)
C317—C316—C315—C3141 (2)C12A—C7A—C8A—C9A1 (5)
C368—N324—C372—C3711 (3)C12A—C11A—C10A—C9A6 (5)
C368—N324—Zn36—N317ii88.1 (13)C15A—O3A—C12A—C7A172 (3)
C368—N324—Zn36—I31217.4 (12)C15A—O3A—C12A—C11A11 (4)
C368—N324—Zn36—I311159.0 (10)C13A—C5A—C6A—C1A179.3 (18)
C334—C335—C336—N3126 (3)
Symmetry codes: (i) x+1/2, y+2, z+1/2; (ii) x1/2, y+1, z1/2; (iii) x, y+1, z+1; (iv) x1/2, y+2, z1/2; (v) x+1/2, y+1, z+1/2; (vi) x, y1, z1.
(2',6'-dimethoxy-[1,1'-biphenyl]-2-yl)methanol (absorbed in crystalline sponge) (25_1_48b) top
Crystal data top
C36H24I6N12Zn3F(000) = 5856
Mr = 1582.18Dx = 1.359 Mg m3
Monoclinic, C2/cCu Kα radiation, λ = 1.54184 Å
a = 34.458 (2) ÅCell parameters from 6447 reflections
b = 15.0078 (4) Åθ = 3.0–65.4°
c = 30.486 (3) ŵ = 20.09 mm1
β = 101.242 (7)°T = 100 K
V = 15463.2 (18) Å3Block, colourless
Z = 80.18 × 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 HF8590 reflections with I > 2σ(I)
Varimax focusing mirrors monochromatorRint = 0.055
Detector resolution: 10 pixels mm-1θmax = 68.3°, θmin = 2.6°
profile data from ω–scansh = 4141
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 = 1218
Tmin = 0.105, Tmax = 0.412l = 3632
51956 measured reflections
Refinement top
Refinement on F2Primary atom site location: dual
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.090H-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 reflectionsΔρmax = 0.86 e Å3
575 parametersΔρmin = 0.74 e Å3
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
xyzUiso*/UeqOcc. (<1)
I4020.47640 (8)1.1478 (2)0.86550 (10)0.0831 (6)0.413
I4010.38485 (10)1.2383 (2)0.94349 (12)0.0914 (7)0.413
I4050.6086 (3)0.7434 (4)0.5990 (4)0.198 (4)0.324 (12)
I4060.6472 (3)0.5805 (5)0.4928 (6)0.226 (5)0.324 (12)
I3040.26601 (12)0.26775 (12)0.70552 (12)0.1333 (11)0.516 (6)
Zn410.41986 (11)1.1216 (3)0.90623 (15)0.0673 (14)0.413
I3030.37079 (10)0.33840 (15)0.80597 (7)0.1303 (12)0.516 (6)
Zn430.6228 (4)0.5973 (5)0.5646 (6)0.188 (8)0.324 (12)
Zn320.32753 (16)0.3582 (2)0.73057 (15)0.1023 (12)0.516 (6)
N3080.4607 (3)0.3567 (5)0.5844 (4)0.097 (3)
N3110.4362 (3)0.0170 (6)0.4515 (4)0.102 (3)
N3090.4266 (3)0.2224 (5)0.5604 (4)0.096 (3)
N3020.3190 (2)0.8185 (4)0.7495 (4)0.107 (3)
N3100.4801 (2)0.2719 (5)0.5263 (3)0.101 (3)
N3030.2801 (3)0.9459 (4)0.7269 (4)0.111 (3)
N3040.2656 (3)0.8089 (5)0.6878 (4)0.106 (3)
C3260.4837 (4)0.3407 (7)0.5546 (5)0.107 (4)
N3050.1701 (3)1.0306 (5)0.6026 (4)0.128 (4)
N3010.3806 (3)1.0481 (5)0.8582 (4)0.122 (4)
C3340.5164 (3)0.4027 (5)0.5511 (5)0.097 (4)
C3250.4504 (3)0.2148 (6)0.5314 (4)0.092 (3)
C3270.4469 (4)0.1298 (6)0.5058 (4)0.101 (4)
N3060.3097 (5)0.4954 (6)0.7187 (6)0.149 (5)
C3030.3353 (3)0.9551 (6)0.7885 (4)0.097 (3)
C3310.4731 (3)0.1108 (6)0.4759 (5)0.099 (4)
H3310.4942890.1501430.4738220.119*
C3090.2290 (3)0.9419 (7)0.6604 (5)0.116 (4)
C3240.4325 (3)0.2956 (6)0.5877 (4)0.102 (4)
C3060.3095 (3)0.9051 (5)0.7527 (4)0.097 (3)
C3070.2601 (3)0.8967 (5)0.6920 (4)0.104 (4)
C3300.4672 (4)0.0340 (8)0.4499 (4)0.109 (4)
H3300.4852530.0184540.4311940.131*
N00W0.3545 (8)0.342 (2)0.6794 (12)0.141 (3)0.48 (3)
C3080.2947 (3)0.7757 (6)0.7183 (4)0.105 (4)
C3160.3014 (3)0.6756 (5)0.7171 (4)0.105 (4)
C3360.5670 (3)0.4610 (8)0.5176 (6)0.116 (4)
H3360.5798410.4629440.4927640.140*
C3020.3282 (4)1.0436 (6)0.7952 (5)0.120 (3)
H3020.3080631.0739990.7749790.144*
C3350.5355 (4)0.4017 (8)0.5157 (5)0.115 (4)
H3350.5277560.3625760.4910700.138*
C3130.2057 (4)0.8992 (7)0.6246 (6)0.155 (7)
H3130.2089570.8372260.6202000.186*
C3100.2209 (4)1.0324 (6)0.6664 (5)0.131 (6)
H3100.2352541.0653050.6908750.157*
C3010.3503 (4)1.0886 (6)0.8312 (4)0.120 (3)
H3010.3439551.1485730.8368380.144*
C3110.1925 (4)1.0700 (7)0.6366 (6)0.136 (6)
H3110.1879561.1317640.6403460.163*
C3120.1780 (4)0.9462 (8)0.5955 (5)0.139 (6)
H3120.1639440.9173420.5694240.167*
C3290.4144 (5)0.0023 (10)0.4795 (7)0.142 (6)
H3290.3949940.0457730.4823920.170*
C3280.4168 (5)0.0738 (10)0.5068 (7)0.141 (6)
H3280.3978930.0851040.5250170.170*
C3230.3928 (8)0.3754 (19)0.6858 (10)0.141 (3)0.48 (3)
H3230.4056280.3946360.7146900.170*0.48 (3)
C3040.3604 (13)0.9124 (11)0.8231 (12)0.120 (3)0.55 (7)
H3040.3621610.8492360.8227080.144*0.55 (7)
C3150.3336 (4)0.6357 (8)0.7454 (7)0.154 (7)
H3150.3536170.6695290.7640640.184*
C3170.2747 (4)0.6225 (6)0.6874 (6)0.138 (6)
H3170.2534320.6482120.6667560.166*
C3140.3342 (7)0.5455 (8)0.7444 (6)0.174 (9)
H3140.3548340.5166700.7646790.209*
C3050.3821 (12)0.9570 (9)0.8568 (11)0.120 (3)0.55 (7)
H3050.3988640.9254950.8801750.144*0.55 (7)
C3180.2806 (5)0.5317 (8)0.6896 (7)0.148 (6)
H3180.2632300.4942610.6696180.178*
C4200.3683 (6)0.2773 (19)0.6104 (12)0.141 (3)0.48 (3)
H4200.3591230.2402500.5851880.170*0.48 (3)
C4190.3434 (8)0.297 (2)0.6396 (11)0.141 (3)0.48 (3)
H4190.3166760.2775780.6316630.170*0.48 (3)
C3330.5286 (7)0.4568 (14)0.5899 (7)0.146 (6)0.761
H3330.5149300.4611130.6140660.175*0.761
I3050.61517 (13)0.74048 (16)0.5847 (2)0.205 (2)0.676 (12)
Zn330.62976 (14)0.5942 (3)0.55237 (19)0.1279 (17)0.676 (12)
I3060.65342 (11)0.5753 (3)0.47918 (13)0.214 (2)0.676 (12)
N3120.5797 (3)0.5132 (7)0.5507 (5)0.119 (4)
I4040.24521 (14)0.2851 (2)0.6730 (3)0.214 (3)0.484 (6)
Zn420.3107 (2)0.3536 (2)0.7071 (4)0.161 (3)0.484 (6)
I4030.34571 (18)0.3007 (2)0.7821 (3)0.234 (3)0.484 (6)
I3010.37751 (16)1.2284 (2)0.93888 (18)0.210 (3)0.5532
Zn310.4197 (2)1.1189 (4)0.9053 (3)0.181 (5)0.5532
I3020.47902 (16)1.1516 (3)0.87182 (19)0.239 (3)0.5532
C3320.5664 (7)0.5063 (15)0.5872 (8)0.146 (6)0.761
H3320.5809260.5333030.6135300.175*0.761
I5010.3949 (6)1.2459 (16)0.9092 (7)0.080*0.0337
I5020.4731 (8)1.1477 (18)0.8470 (9)0.080*0.0337
Zn510.4260 (18)1.116 (6)0.890 (3)0.080*0.0337
C4320.5492 (12)0.540 (3)0.566 (2)0.146 (6)0.239
H4320.5513020.5967520.5804320.175*0.239
C4330.5103 (10)0.4905 (19)0.563 (2)0.146 (6)0.239
H4330.4863270.5146990.5692420.175*0.239
C4040.3714 (10)0.9228 (19)0.8104 (14)0.120 (3)0.45 (7)
H4040.3816120.8694720.8001610.144*0.45 (7)
C4050.3921 (10)0.9652 (17)0.8454 (14)0.120 (3)0.45 (7)
H4050.4152310.9381440.8621440.144*0.45 (7)
C3200.3749 (5)0.2553 (11)0.6160 (7)0.141 (3)0.52 (3)
H3200.3704440.2079830.5949530.170*0.52 (3)
C3210.4071 (3)0.3118 (7)0.6175 (4)0.106 (3)
C4220.4136 (4)0.3810 (9)0.6484 (6)0.141 (3)0.48 (3)
H4220.4305740.4294700.6452950.170*0.48 (3)
C4230.3879 (6)0.3938 (12)0.6777 (7)0.141 (3)0.52 (3)
H4230.3892340.4506770.6915920.170*0.52 (3)
N3070.3557 (6)0.3372 (14)0.6763 (8)0.141 (3)0.52 (3)
C3190.3492 (5)0.2680 (14)0.6454 (9)0.141 (3)0.52 (3)
H3190.3271770.2293960.6444090.170*0.52 (3)
C3220.4197 (8)0.3594 (17)0.6564 (8)0.141 (3)0.52 (3)
H3220.4469490.3693350.6684490.170*0.52 (3)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
I4020.0845 (10)0.0761 (15)0.0776 (9)0.0252 (10)0.0114 (10)0.0001 (10)
I4010.0993 (11)0.0488 (12)0.1135 (16)0.0068 (8)0.0102 (12)0.0096 (10)
I4050.184 (5)0.044 (2)0.352 (10)0.021 (2)0.017 (7)0.019 (3)
I4060.128 (4)0.121 (4)0.413 (16)0.011 (3)0.013 (6)0.050 (6)
I3040.151 (2)0.0483 (8)0.206 (3)0.0292 (10)0.0481 (17)0.0330 (11)
Zn410.071 (2)0.054 (3)0.0656 (19)0.004 (2)0.0158 (19)0.0071 (19)
I3030.204 (3)0.0525 (11)0.1260 (14)0.0246 (12)0.0123 (13)0.0108 (8)
Zn430.144 (8)0.035 (3)0.36 (2)0.005 (3)0.004 (9)0.023 (5)
Zn320.132 (3)0.0391 (15)0.130 (3)0.0101 (16)0.010 (2)0.0045 (14)
N3080.093 (5)0.051 (4)0.136 (7)0.003 (4)0.009 (5)0.002 (4)
N3110.098 (6)0.058 (5)0.131 (7)0.019 (4)0.021 (6)0.013 (5)
N3090.091 (5)0.055 (4)0.130 (7)0.001 (4)0.012 (5)0.002 (4)
N3020.092 (5)0.029 (3)0.179 (9)0.005 (3)0.023 (5)0.009 (4)
N3100.091 (5)0.051 (4)0.136 (7)0.011 (4)0.037 (5)0.000 (4)
N3030.119 (6)0.027 (3)0.155 (8)0.012 (3)0.056 (6)0.008 (4)
N3040.103 (5)0.036 (3)0.157 (8)0.019 (3)0.027 (5)0.004 (4)
C3260.104 (7)0.057 (6)0.136 (9)0.002 (5)0.039 (7)0.004 (6)
N3050.117 (6)0.050 (4)0.177 (9)0.015 (4)0.072 (6)0.023 (5)
N3010.130 (7)0.053 (4)0.145 (7)0.030 (4)0.066 (6)0.013 (5)
C3340.092 (6)0.028 (4)0.149 (9)0.008 (4)0.027 (7)0.001 (5)
C3250.089 (6)0.041 (4)0.122 (8)0.009 (4)0.037 (6)0.012 (5)
C3270.118 (8)0.047 (5)0.116 (7)0.022 (5)0.030 (7)0.001 (5)
N3060.171 (11)0.040 (5)0.233 (15)0.008 (6)0.029 (11)0.001 (7)
C3030.108 (7)0.048 (4)0.115 (7)0.022 (4)0.029 (6)0.001 (5)
C3310.087 (6)0.049 (5)0.139 (9)0.012 (4)0.033 (7)0.002 (5)
C3090.102 (7)0.050 (5)0.171 (11)0.016 (5)0.037 (7)0.004 (6)
C3240.094 (6)0.053 (5)0.136 (9)0.006 (5)0.032 (6)0.006 (5)
C3060.093 (6)0.021 (3)0.160 (9)0.015 (3)0.017 (6)0.007 (4)
C3070.105 (6)0.032 (4)0.150 (9)0.023 (4)0.038 (6)0.001 (5)
C3300.107 (7)0.073 (6)0.126 (8)0.005 (6)0.028 (6)0.009 (6)
N00W0.160 (7)0.058 (4)0.203 (8)0.002 (4)0.027 (6)0.001 (5)
C3080.109 (7)0.036 (4)0.149 (9)0.005 (4)0.025 (7)0.006 (5)
C3160.110 (7)0.031 (4)0.153 (9)0.006 (4)0.021 (7)0.003 (5)
C3360.094 (7)0.064 (6)0.172 (12)0.009 (5)0.020 (7)0.011 (7)
C3020.140 (6)0.040 (2)0.144 (6)0.005 (3)0.060 (5)0.002 (3)
C3350.109 (8)0.079 (7)0.139 (10)0.039 (6)0.017 (8)0.001 (7)
C3130.154 (11)0.039 (5)0.217 (15)0.015 (6)0.097 (11)0.015 (7)
C3100.130 (8)0.037 (4)0.184 (12)0.008 (5)0.073 (9)0.005 (6)
C3010.140 (6)0.040 (2)0.144 (6)0.005 (3)0.060 (5)0.002 (3)
C3110.119 (8)0.049 (5)0.201 (14)0.013 (5)0.064 (9)0.019 (7)
C3120.142 (10)0.063 (6)0.168 (12)0.012 (6)0.080 (9)0.003 (7)
C3290.124 (11)0.087 (9)0.211 (18)0.036 (8)0.025 (12)0.009 (10)
C3280.158 (12)0.089 (9)0.190 (15)0.034 (9)0.067 (12)0.043 (10)
C3230.160 (7)0.058 (4)0.203 (8)0.002 (4)0.027 (6)0.001 (5)
C3040.140 (6)0.040 (2)0.144 (6)0.005 (3)0.060 (5)0.002 (3)
C3150.129 (10)0.058 (6)0.239 (18)0.010 (6)0.050 (11)0.025 (9)
C3170.123 (8)0.033 (4)0.232 (16)0.003 (5)0.031 (10)0.006 (7)
C3140.27 (2)0.041 (6)0.173 (14)0.007 (9)0.048 (15)0.016 (7)
C3050.140 (6)0.040 (2)0.144 (6)0.005 (3)0.060 (5)0.002 (3)
C3180.160 (12)0.047 (6)0.225 (17)0.024 (7)0.003 (13)0.025 (8)
C4200.160 (7)0.058 (4)0.203 (8)0.002 (4)0.027 (6)0.001 (5)
C4190.160 (7)0.058 (4)0.203 (8)0.002 (4)0.027 (6)0.001 (5)
C3330.164 (12)0.120 (11)0.141 (11)0.090 (10)0.000 (9)0.031 (9)
I3050.174 (2)0.0485 (11)0.314 (4)0.0079 (11)0.150 (3)0.0299 (14)
Zn330.0857 (18)0.084 (3)0.176 (3)0.0315 (15)0.066 (2)0.055 (2)
I3060.1139 (16)0.306 (5)0.195 (2)0.052 (2)0.0350 (14)0.151 (3)
N3120.089 (5)0.074 (6)0.178 (11)0.009 (5)0.017 (7)0.002 (7)
I4040.155 (3)0.0639 (15)0.440 (9)0.0531 (16)0.095 (4)0.093 (3)
Zn420.158 (5)0.0252 (15)0.298 (10)0.002 (2)0.042 (5)0.005 (3)
I4030.271 (5)0.0658 (16)0.361 (7)0.018 (2)0.053 (5)0.052 (3)
I3010.277 (5)0.0575 (15)0.229 (4)0.055 (2)0.118 (3)0.0172 (15)
Zn310.204 (6)0.037 (2)0.237 (8)0.026 (3)0.117 (5)0.005 (3)
I3020.258 (5)0.118 (3)0.276 (6)0.101 (3)0.105 (4)0.025 (3)
C3320.164 (12)0.120 (11)0.141 (11)0.090 (10)0.000 (9)0.031 (9)
C4320.164 (12)0.120 (11)0.141 (11)0.090 (10)0.000 (9)0.031 (9)
C4330.164 (12)0.120 (11)0.141 (11)0.090 (10)0.000 (9)0.031 (9)
C4040.140 (6)0.040 (2)0.144 (6)0.005 (3)0.060 (5)0.002 (3)
C4050.140 (6)0.040 (2)0.144 (6)0.005 (3)0.060 (5)0.002 (3)
C3200.160 (7)0.058 (4)0.203 (8)0.002 (4)0.027 (6)0.001 (5)
C3210.095 (7)0.085 (7)0.130 (9)0.002 (6)0.001 (7)0.002 (7)
C4220.160 (7)0.058 (4)0.203 (8)0.002 (4)0.027 (6)0.001 (5)
C4230.160 (7)0.058 (4)0.203 (8)0.002 (4)0.027 (6)0.001 (5)
N3070.160 (7)0.058 (4)0.203 (8)0.002 (4)0.027 (6)0.001 (5)
C3190.160 (7)0.058 (4)0.203 (8)0.002 (4)0.027 (6)0.001 (5)
C3220.160 (7)0.058 (4)0.203 (8)0.002 (4)0.027 (6)0.001 (5)
Geometric parameters (Å, º) top
I402—Zn412.537 (5)C336—N3121.285 (18)
I401—Zn412.519 (5)C302—H3020.9500
I405—Zn432.520 (11)C302—C3011.384 (15)
I406—Zn432.504 (15)C335—H3350.9500
I304—Zn322.508 (5)C313—H3130.9500
Zn41—N311i2.094 (10)C313—C3121.367 (16)
Zn41—N3012.103 (9)C310—H3100.9500
I303—Zn322.502 (5)C310—C3111.325 (15)
Zn43—N305ii2.064 (14)C301—H3010.9500
Zn43—N3121.931 (15)C311—H3110.9500
Zn32—N3062.160 (11)C312—H3120.9500
Zn32—N00W1.98 (3)C329—H3290.9500
N308—C3261.339 (17)C329—C3281.41 (2)
N308—C3241.355 (15)C328—H3280.9500
N311—C3301.324 (17)C323—H3230.9500
N311—C3291.26 (2)C323—C4221.46 (2)
N311—Zn51iii2.36 (10)C304—H3040.9500
N309—C3251.320 (15)C304—C3051.329 (18)
N309—C3241.370 (14)C315—H3150.9500
N302—C3061.349 (11)C315—C3141.355 (18)
N302—C3081.307 (14)C317—H3170.9500
N310—C3261.334 (16)C317—C3181.377 (17)
N310—C3251.367 (14)C314—H3140.9500
N303—C3061.309 (12)C305—H3050.9500
N303—C3071.365 (12)C318—H3180.9500
N304—C3071.341 (12)C420—H4200.9500
N304—C3081.325 (14)C420—C4191.383 (18)
C326—C3341.482 (18)C420—C3211.411 (18)
N305—C3111.308 (16)C419—H4190.9500
N305—C3121.323 (16)C333—H3330.9500
N305—Zn33iv2.087 (9)C333—C3321.52 (2)
N301—C3011.342 (14)I305—Zn332.497 (6)
N301—C3051.369 (16)Zn33—I3062.536 (7)
N301—Zn312.064 (10)Zn33—N3122.101 (11)
N301—Zn511.97 (8)N312—C3321.29 (2)
N301—C4051.384 (19)N312—C4321.30 (3)
C334—C3351.369 (19)I404—Zn422.514 (7)
C334—C3331.43 (2)Zn42—I4032.496 (10)
C334—C4331.40 (3)Zn42—N3071.977 (12)
C325—C3271.489 (15)I301—Zn312.538 (8)
C327—C3311.433 (18)Zn31—I3022.504 (10)
C327—C3281.340 (18)C332—H3320.9500
N306—C3141.28 (2)I501—Zn512.34 (6)
N306—C3181.32 (2)I502—Zn512.34 (6)
N306—Zn422.159 (11)C432—H4320.9500
C303—C3061.472 (13)C432—C4331.52 (3)
C303—C3021.372 (14)C433—H4330.9500
C303—C3041.383 (18)C404—H4040.9500
C303—C4041.380 (19)C404—C4051.326 (19)
C331—H3310.9500C405—H4050.9500
C331—C3301.390 (17)C320—H3200.9500
C309—C3071.459 (15)C320—C3211.3900
C309—C3131.380 (17)C320—C3191.3900
C309—C3101.406 (15)C321—C4221.3900
C324—C3211.401 (17)C321—C3221.379 (18)
C330—H3300.9500C422—H4220.9500
N00W—C3231.388 (18)C423—H4230.9500
N00W—C4191.379 (18)C423—N3071.3900
C308—C3161.521 (12)C423—C3221.48 (2)
C316—C3151.400 (18)N307—C3191.3900
C316—C3171.406 (17)C319—H3190.9500
C336—H3360.9500C322—H3220.9500
C336—C3351.394 (17)
I401—Zn41—I402126.4 (2)N305—C311—H311116.8
N311i—Zn41—I402107.8 (4)C310—C311—H311116.8
N311i—Zn41—I401108.3 (4)N305—C312—C313121.9 (11)
N311i—Zn41—N30196.9 (4)N305—C312—H312119.1
N301—Zn41—I402101.1 (4)C313—C312—H312119.1
N301—Zn41—I401112.3 (4)N311—C329—H329117.7
I406—Zn43—I405125.2 (5)N311—C329—C328124.6 (13)
N305ii—Zn43—I405112.6 (7)C328—C329—H329117.7
N305ii—Zn43—I40694.6 (8)C327—C328—C329116.9 (15)
N312—Zn43—I405117.2 (8)C327—C328—H328121.5
N312—Zn43—I40696.7 (8)C329—C328—H328121.5
N312—Zn43—N305ii107.1 (6)N00W—C323—H323119.8
I303—Zn32—I304122.2 (2)N00W—C323—C422120 (2)
N306—Zn32—I304105.6 (4)C422—C323—H323119.8
N306—Zn32—I303111.5 (5)C303—C304—H304119.0
N00W—Zn32—I304101.1 (9)C305—C304—C303122.0 (14)
N00W—Zn32—I303115.0 (11)C305—C304—H304119.0
N00W—Zn32—N30698.4 (11)C316—C315—H315122.4
C326—N308—C324117.3 (10)C314—C315—C316115.3 (14)
Zn41iii—N311—Zn51iii13.0 (8)C314—C315—H315122.4
C330—N311—Zn41iii121.6 (11)C316—C317—H317121.4
C330—N311—Zn51iii109.5 (12)C318—C317—C316117.2 (13)
C329—N311—Zn41iii117.2 (9)C318—C317—H317121.4
C329—N311—C330121.1 (11)N306—C314—C315126.1 (16)
C329—N311—Zn51iii128.8 (12)N306—C314—H314116.9
C325—N309—C324116.0 (10)C315—C314—H314116.9
C308—N302—C306113.4 (8)N301—C305—H305119.8
C326—N310—C325113.0 (12)C304—C305—N301120.4 (14)
C306—N303—C307115.5 (8)C304—C305—H305119.8
C308—N304—C307113.9 (8)N306—C318—C317121.7 (14)
N308—C326—C334119.7 (10)N306—C318—H318119.1
N310—C326—N308125.7 (11)C317—C318—H318119.1
N310—C326—C334114.7 (14)C419—C420—H420119.7
Zn43iv—N305—Zn33iv13.3 (5)C419—C420—C321121 (2)
C311—N305—Zn43iv120.4 (9)C321—C420—H420119.7
C311—N305—C312117.0 (9)N00W—C419—C420125 (2)
C311—N305—Zn33iv125.5 (7)N00W—C419—H419117.6
C312—N305—Zn43iv122.5 (8)C420—C419—H419117.6
C312—N305—Zn33iv116.6 (8)C334—C333—H333124.8
C301—N301—Zn41120.5 (7)C334—C333—C332110.4 (17)
C301—N301—C305117.7 (10)C332—C333—H333124.8
C305—N301—Zn41121.4 (9)N305ii—Zn33—I305105.6 (4)
C405—N301—Zn31118.3 (10)N305ii—Zn33—I306108.2 (5)
C335—C334—C326122.6 (11)N305ii—Zn33—N312100.3 (5)
C335—C334—C333123.4 (12)I305—Zn33—I306124.7 (2)
C335—C334—C433110 (2)N312—Zn33—I305106.9 (4)
C333—C334—C326113.7 (14)N312—Zn33—I306108.5 (5)
C433—C334—C326114.6 (17)C336—N312—Zn43134.5 (14)
N309—C325—N310126.7 (10)C336—N312—Zn33121.7 (12)
N309—C325—C327115.3 (10)C336—N312—C332120.2 (12)
N310—C325—C327117.6 (13)C336—N312—C432107 (2)
C331—C327—C325120.6 (10)C332—N312—Zn43104.6 (11)
C328—C327—C325120.6 (14)C432—N312—Zn33122.0 (14)
C328—C327—C331118.5 (11)N306—Zn42—I404115.4 (5)
C314—N306—Zn32108.9 (11)N306—Zn42—I403100.6 (6)
C314—N306—C318119.6 (11)I403—Zn42—I404118.8 (3)
C314—N306—Zn42130.4 (12)N307—Zn42—N306103.9 (8)
C318—N306—Zn32131.4 (10)N307—Zn42—I404118.5 (8)
C318—N306—Zn42109.4 (11)N307—Zn42—I40396.5 (9)
C302—C303—C306120.2 (9)N311i—Zn31—I301107.7 (5)
C302—C303—C304116.1 (12)N311i—Zn31—I302106.4 (5)
C304—C303—C306121.7 (10)N301—Zn31—N311i98.5 (4)
C404—C303—C306122.4 (12)N301—Zn31—I301105.4 (5)
C327—C331—H331120.4N301—Zn31—I302107.0 (5)
C330—C331—C327119.2 (11)I302—Zn31—I301127.9 (3)
C330—C331—H331120.4C333—C332—H332118.6
C313—C309—C307123.1 (10)N312—C332—C333122.8 (15)
C313—C309—C310116.7 (10)N312—C332—H332118.6
C310—C309—C307120.2 (10)N301—Zn51—N311i93 (4)
N308—C324—N309121.4 (13)N301—Zn51—I501101 (2)
N308—C324—C321118.7 (10)N301—Zn51—I502113 (3)
N309—C324—C321119.8 (10)I502—Zn51—I501112 (4)
N302—C306—C303115.2 (9)N312—C432—H432116.7
N303—C306—N302125.3 (9)N312—C432—C433127 (3)
N303—C306—C303119.5 (8)C433—C432—H432116.7
N303—C307—C309117.2 (9)C334—C433—C432107 (3)
N304—C307—N303123.1 (9)C334—C433—H433126.3
N304—C307—C309119.5 (9)C432—C433—H433126.3
N311—C330—C331119.2 (14)C303—C404—H404119.6
N311—C330—H330120.4C405—C404—C303120.8 (19)
C331—C330—H330120.4C405—C404—H404119.6
C323—N00W—Zn32115 (2)N301—C405—H405119.3
C419—N00W—Zn32131.3 (18)C404—C405—N301121.3 (17)
C419—N00W—C323113.3 (19)C404—C405—H405119.3
N302—C308—N304128.0 (8)C321—C320—H320120.0
N302—C308—C316115.1 (9)C321—C320—C319120.0
N304—C308—C316116.9 (9)C319—C320—H320120.0
C315—C316—C308120.9 (10)C324—C321—C420122.0 (16)
C315—C316—C317119.7 (10)C320—C321—C324118.0 (9)
C317—C316—C308119.4 (9)C422—C321—C324122.0 (9)
C335—C336—H336117.7C422—C321—C420113.7 (15)
N312—C336—H336117.7C322—C321—C324120.9 (14)
N312—C336—C335124.5 (16)C322—C321—C320117.4 (11)
C303—C302—H302119.9C323—C422—H422121.7
C303—C302—C301120.2 (9)C321—C422—C323116.5 (14)
C301—C302—H302119.9C321—C422—H422121.7
C334—C335—C336116.7 (13)N307—C423—H423122.2
C334—C335—H335121.7N307—C423—C322115.5 (10)
C336—C335—H335121.7C322—C423—H423122.2
C309—C313—H313120.0C423—N307—Zn42127.1 (11)
C312—C313—C309120.0 (11)C423—N307—C319120.0
C312—C313—H313120.0C319—N307—Zn42112.1 (11)
C309—C310—H310121.2C320—C319—H319120.0
C311—C310—C309117.6 (11)N307—C319—C320120.0
C311—C310—H310121.2N307—C319—H319120.0
N301—C301—C302120.5 (10)C321—C322—C423115.0 (17)
N301—C301—H301119.8C321—C322—H322122.5
C302—C301—H301119.8C423—C322—H322122.5
N305—C311—C310126.4 (11)
Zn41iii—N311—C330—C331169.8 (8)C307—C309—C313—C312178.0 (17)
Zn41iii—N311—C329—C328168.1 (15)C307—C309—C310—C311179.8 (15)
Zn41—N301—C301—C302169.9 (12)C330—N311—C329—C3289 (3)
Zn41—N301—C305—C304172 (2)N00W—C323—C422—C32137 (4)
Zn43iv—N305—C311—C310172.3 (16)C308—N302—C306—N3032 (2)
Zn43iv—N305—C312—C313170.5 (16)C308—N302—C306—C303177.8 (12)
Zn43—N312—C332—C333171 (2)C308—N304—C307—N3036.0 (19)
Zn32—N306—C314—C315177 (2)C308—N304—C307—C309179.6 (13)
Zn32—N306—C318—C317179.3 (14)C308—C316—C315—C314173.8 (18)
Zn32—N00W—C323—C422170 (2)C308—C316—C317—C318176.0 (15)
Zn32—N00W—C419—C420167 (3)C316—C315—C314—N3064 (4)
N308—C326—C334—C335165.7 (10)C316—C317—C318—N3061 (3)
N308—C326—C334—C33320.3 (18)C336—N312—C332—C33317 (3)
N308—C326—C334—C43328 (3)C336—N312—C432—C43328 (8)
N308—C324—C321—C420151.7 (18)C302—C303—C306—N302179.4 (13)
N308—C324—C321—C320171.0 (12)C302—C303—C306—N3031 (2)
N308—C324—C321—C42210.0 (16)C302—C303—C304—C30512 (5)
N308—C324—C321—C32231 (2)C335—C334—C333—C3324 (3)
N311—C329—C328—C3277 (3)C335—C334—C433—C43247 (6)
N309—C325—C327—C331175.3 (9)C335—C336—N312—Zn43176.9 (11)
N309—C325—C327—C32811.4 (17)C335—C336—N312—Zn33175.8 (10)
N309—C324—C321—C42023 (2)C335—C336—N312—C3328 (2)
N309—C324—C321—C3204.1 (16)C335—C336—N312—C43237 (4)
N309—C324—C321—C422174.9 (12)C313—C309—C307—N303177.8 (16)
N309—C324—C321—C322153.7 (17)C313—C309—C307—N3043 (2)
N302—C308—C316—C3155 (2)C313—C309—C310—C3112 (3)
N302—C308—C316—C317174.4 (15)C310—C309—C307—N3030 (2)
N310—C326—C334—C33514.1 (14)C310—C309—C307—N304175.1 (14)
N310—C326—C334—C333159.9 (14)C310—C309—C313—C3124 (3)
N310—C326—C334—C433152 (3)C301—N301—C305—C30416 (4)
N310—C325—C327—C3312.0 (13)C311—N305—C312—C3136 (3)
N310—C325—C327—C328175.2 (13)C312—N305—C311—C3104 (3)
N304—C308—C316—C315174.4 (15)C329—N311—C330—C3317.4 (18)
N304—C308—C316—C3176 (2)C328—C327—C331—C3301.8 (18)
C326—N308—C324—N3092.9 (14)C323—N00W—C419—C4206 (5)
C326—N308—C324—C321177.9 (10)C304—C303—C306—N30216 (3)
C326—N310—C325—N3090.1 (13)C304—C303—C306—N303164 (3)
C326—N310—C325—C327172.4 (9)C304—C303—C302—C30110 (3)
C326—C334—C335—C336177.2 (10)C315—C316—C317—C3183 (3)
C326—C334—C333—C332170.1 (17)C317—C316—C315—C3146 (3)
C326—C334—C433—C432170 (4)C314—N306—C318—C3173 (3)
C334—C333—C332—N31214 (4)C305—N301—C301—C30218 (3)
C325—N309—C324—N3081.2 (14)C318—N306—C314—C3150 (4)
C325—N309—C324—C321176.1 (9)C420—C321—C422—C32335 (3)
C325—N310—C326—N3082.1 (14)C419—N00W—C323—C42215 (4)
C325—N310—C326—C334178.2 (8)C419—C420—C321—C324178 (2)
C325—C327—C331—C330175.2 (9)C419—C420—C321—C42215 (3)
C325—C327—C328—C329176.3 (14)C333—C334—C335—C3364 (2)
C327—C331—C330—N3113.8 (16)Zn33iv—N305—C311—C310173.0 (15)
C303—C302—C301—N3015 (2)Zn33iv—N305—C312—C313175.8 (15)
C303—C304—C305—N3011 (5)Zn33—N312—C432—C433175 (5)
C303—C404—C405—N3018 (5)N312—C336—C335—C3343 (2)
C331—C327—C328—C3293 (2)N312—C432—C433—C33413 (10)
C309—C313—C312—N3056 (3)Zn42—N306—C314—C315171.3 (18)
C309—C310—C311—N3052 (3)Zn42—N306—C318—C317175.7 (16)
C324—N308—C326—N3103.4 (15)Zn42—N307—C319—C320170.6 (16)
C324—N308—C326—C334176.8 (9)Zn31—N301—C405—C404169 (2)
C324—N309—C325—N3100.2 (14)Zn51iii—N311—C330—C331165 (2)
C324—N309—C325—C327172.9 (8)Zn51iii—N311—C329—C328161 (3)
C324—C321—C422—C323162 (2)C433—C334—C335—C33643 (3)
C324—C321—C322—C423163.1 (18)C404—C303—C306—N30214 (3)
C306—N302—C308—N3048 (2)C404—C303—C306—N303166 (3)
C306—N302—C308—C316173.1 (12)C320—C321—C322—C42339 (3)
C306—N303—C307—N30410 (2)C321—C420—C419—N00W7 (5)
C306—N303—C307—C309175.3 (12)C321—C320—C319—N3070.0
C306—C303—C302—C301174.4 (14)C423—N307—C319—C3200.0
C306—C303—C304—C305176 (2)N307—C423—C322—C32138 (3)
C306—C303—C404—C405173 (2)C319—C320—C321—C324179.0 (12)
C307—N303—C306—N3026 (2)C319—C320—C321—C32220.5 (18)
C307—N303—C306—C303174.1 (12)C322—C423—N307—Zn42172 (2)
C307—N304—C308—N3024 (2)C322—C423—N307—C31918.7 (16)
C307—N304—C308—C316177.1 (12)
Symmetry codes: (i) x, y+1, z+1/2; (ii) x+1/2, y1/2, z; (iii) x, y+1, z1/2; (iv) x1/2, 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 = 5089.17Dx = 1.402 Mg m3
Monoclinic, C2/cCu Kα radiation, λ = 1.54184 Å
a = 78.5587 (18) ÅCell parameters from 19374 reflections
b = 14.9697 (2) Åθ = 2.3–73.8°
c = 41.6779 (6) ŵ = 19.38 mm1
β = 100.259 (2)°T = 100 K
V = 48229.6 (15) Å3Block, light yellow
Z = 80.13 × 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 HF30847 reflections with I > 2σ(I)
Varimax focusing mirrors monochromatorRint = 0.037
Detector resolution: 10 pixels mm-1θmax = 68.3°, θmin = 2.3°
profile data from ω–scansh = 9494
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 = 1817
Tmin = 0.182, Tmax = 0.470l = 5043
143224 measured reflections
Refinement top
Refinement on F2Primary atom site location: dual
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.070H-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 reflectionsΔρmax = 1.98 e Å3
2390 parametersΔρmin = 1.08 e Å3
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
xyzUiso*/UeqOcc. (<1)
I3090.58657 (5)0.99761 (18)0.25902 (10)0.0635 (8)0.67 (2)
I3130.60189 (3)0.02487 (12)0.40881 (4)0.0685 (3)0.760 (3)
I3060.45169 (6)1.3908 (3)0.28362 (11)0.0823 (11)0.548 (3)
I4070.43876 (13)0.5436 (5)0.1559 (2)0.192 (6)0.305 (12)
I4080.44160 (12)0.5420 (5)0.0533 (2)0.218 (8)0.305 (12)
I3120.62143 (4)0.8962 (3)0.60172 (9)0.0858 (8)0.760 (3)
I3050.39746 (5)1.4660 (2)0.23202 (10)0.0810 (8)0.548 (3)
I3140.60616 (3)0.10524 (8)0.51203 (3)0.0812 (4)0.760 (3)
I3100.63513 (5)0.8414 (3)0.25571 (8)0.0839 (9)0.67 (2)
I3110.56682 (3)1.00044 (12)0.56781 (5)0.0877 (5)0.760 (3)
I3030.41796 (12)0.5101 (3)0.44601 (13)0.1037 (13)0.5686
I3150.75425 (8)0.4801 (3)0.60423 (11)0.1057 (9)0.79 (3)
I3160.80237 (3)0.3267 (5)0.59444 (8)0.1041 (10)0.79 (3)
I3040.46609 (9)0.6556 (8)0.43419 (17)0.1014 (16)0.5686
I3010.26973 (6)0.9949 (3)0.24836 (9)0.0708 (6)0.507 (3)
I3020.27042 (4)0.9219 (2)0.35096 (7)0.0781 (6)0.507 (3)
I3170.78180 (4)0.39014 (19)0.94291 (7)0.1138 (8)0.603 (3)
Zn330.42146 (7)1.3540 (3)0.25266 (12)0.060 (2)0.548 (3)
Zn350.60371 (7)0.8533 (4)0.26107 (12)0.0535 (11)0.67 (2)
Zn440.45294 (9)0.5929 (4)0.10939 (10)0.041 (2)0.305 (12)
Zn320.43520 (11)0.6522 (6)0.4450 (3)0.0602 (14)0.5686
Zn360.58990 (6)0.8810 (3)0.57562 (10)0.0631 (8)0.760 (3)
Zn380.77147 (6)0.3367 (3)0.60429 (9)0.0721 (14)0.79 (3)
I3180.72786 (6)0.4774 (2)0.89811 (6)0.1357 (11)0.603 (3)
Zn370.61498 (4)0.12287 (18)0.45652 (6)0.0628 (6)0.760 (3)
Zn310.28188 (9)0.9006 (7)0.29822 (16)0.0597 (12)0.507 (3)
Zn390.75158 (8)0.3637 (5)0.91251 (14)0.0878 (11)0.603 (3)
N3080.44255 (9)1.0580 (4)0.13440 (13)0.0481 (14)
N3160.56766 (10)0.5149 (4)0.15281 (14)0.0557 (17)
N3100.44392 (9)1.0560 (4)0.07801 (14)0.0520 (16)
N3090.43651 (9)1.1894 (4)0.10288 (14)0.0512 (16)
N3040.39722 (10)0.9787 (4)0.33325 (14)0.0540 (16)
N3150.53981 (11)0.4634 (5)0.12747 (15)0.0596 (17)
N3200.60413 (10)0.5714 (4)0.39775 (15)0.0580 (17)
N3120.45036 (10)0.7334 (4)0.10933 (16)0.0605 (18)
N3060.41037 (11)1.2584 (4)0.27749 (15)0.0603 (19)
N3140.54257 (10)0.5974 (4)0.15821 (14)0.0556 (17)
N3110.43591 (12)1.2798 (4)0.01317 (15)0.066 (2)
N3180.59028 (11)0.7694 (5)0.22650 (15)0.0609 (18)
N3070.42644 (11)1.2834 (4)0.21303 (15)0.0606 (18)
N3130.47876 (11)0.5768 (5)0.11783 (18)0.0657 (19)
N3210.59743 (11)0.7104 (4)0.41989 (15)0.0611 (18)
N3240.61192 (11)0.2578 (5)0.44438 (18)0.0667 (19)
N3320.76729 (10)0.1910 (4)0.76263 (16)0.0603 (17)
N3050.42078 (11)0.7345 (4)0.41026 (15)0.0629 (19)
N3220.60372 (11)0.5848 (4)0.45424 (16)0.0639 (19)
N3190.60130 (11)0.7865 (4)0.30407 (16)0.0629 (19)
N3330.77548 (10)0.0531 (5)0.74128 (18)0.0646 (18)
N3020.36954 (10)1.0296 (5)0.30934 (15)0.0591 (17)
N3230.59013 (12)0.8134 (5)0.53215 (16)0.072 (2)
N3170.57911 (13)0.2233 (5)0.10038 (18)0.070 (2)
N3340.77234 (10)0.0652 (4)0.79675 (16)0.0595 (17)
N3030.37221 (11)0.8981 (5)0.34125 (18)0.067 (2)
N3270.70102 (13)0.0181 (5)0.46701 (19)0.074 (2)
N3280.72945 (12)0.0255 (5)0.49019 (17)0.071 (2)
C3520.57059 (12)0.6497 (5)0.18493 (17)0.054 (2)
N3350.77989 (11)0.2632 (5)0.7852 (2)0.073 (2)
N3260.70564 (12)0.1106 (5)0.5004 (2)0.076 (2)
C3260.44490 (11)1.0168 (5)0.10655 (16)0.0492 (18)
N3310.77114 (12)0.2715 (5)0.64765 (18)0.071 (2)
O2A0.52281 (12)0.9698 (6)0.2920 (2)0.081 (3)0.7685
C3240.43838 (11)1.1440 (4)0.13044 (16)0.0483 (17)
C3430.55660 (14)0.4560 (5)0.13471 (18)0.058 (2)
C3210.43450 (11)1.1931 (5)0.15953 (17)0.0512 (18)
O3A0.54158 (11)0.9287 (6)0.1927 (2)0.075 (2)0.7685
N3300.75660 (12)0.2546 (6)0.57107 (18)0.074 (2)
C3340.44740 (11)0.9178 (5)0.10782 (18)0.0519 (18)
N3250.64149 (12)0.1063 (5)0.4619 (2)0.077 (2)
C3450.56484 (13)0.3740 (5)0.12401 (18)0.059 (2)
C3270.43869 (13)1.1913 (5)0.04593 (18)0.058 (2)
C3620.60546 (12)0.5380 (5)0.42815 (18)0.057 (2)
C3160.39458 (12)1.1156 (5)0.30369 (17)0.0525 (19)
C3170.41156 (13)1.1376 (5)0.31485 (19)0.060 (2)
H3170.4181711.1034760.3318610.071*
C3570.60034 (13)0.7032 (5)0.36331 (17)0.059 (2)
C3390.51459 (13)0.5507 (5)0.13222 (19)0.059 (2)
N3360.75322 (15)0.2952 (5)0.8692 (2)0.093 (3)
C3440.55948 (13)0.5843 (5)0.16367 (16)0.054 (2)
C3250.43984 (12)1.1428 (5)0.07720 (17)0.054 (2)
C3080.38647 (11)1.0367 (5)0.31591 (17)0.0514 (18)
C3070.38916 (12)0.9112 (5)0.34621 (19)0.0562 (19)
N3010.30836 (12)0.9178 (5)0.3023 (3)0.086 (3)
C3700.60801 (13)0.4404 (5)0.4327 (2)0.060 (2)
C3290.43104 (13)1.3178 (5)0.01246 (19)0.064 (2)
H3290.4264061.3765760.0101420.076*
C4060.76305 (13)0.2020 (5)0.8178 (2)0.064 (2)
C3330.45097 (12)0.8716 (5)0.13744 (19)0.058 (2)
H3330.4524500.9027950.1576000.070*
C3200.42874 (14)1.2802 (5)0.15642 (19)0.067 (3)
H3200.4276891.3101920.1360700.081*
C3610.59946 (13)0.6699 (5)0.44902 (19)0.060 (2)
C3420.53340 (13)0.5366 (5)0.13975 (17)0.057 (2)
C3510.56328 (13)0.7257 (6)0.19617 (19)0.062 (2)
H3510.5512560.7373150.1900400.075*
C3180.41912 (13)1.2083 (5)0.30174 (19)0.059 (2)
H3180.4308811.2222280.3100520.071*
C3320.45230 (13)0.7797 (5)0.1367 (2)0.060 (2)
H3320.4547110.7482770.1567560.072*
O1A0.49521 (10)0.7579 (6)0.1995 (2)0.080 (2)0.7685
H1AA0.4984610.7092010.2085520.120*0.7685
C3600.60070 (12)0.6574 (5)0.39549 (18)0.057 (2)
C3630.59612 (14)0.7223 (5)0.47724 (19)0.066 (2)
C3500.57368 (14)0.7829 (6)0.21608 (19)0.064 (2)
H3500.5686540.8358410.2228620.077*
C3220.43642 (13)1.1524 (5)0.18976 (18)0.062 (2)
H3220.4404431.0926130.1925450.074*
C3930.77152 (13)0.1856 (6)0.7073 (2)0.065 (2)
C3970.77534 (12)0.0195 (5)0.7708 (2)0.060 (2)
C3060.36269 (13)0.9587 (6)0.3221 (2)0.062 (2)
C3990.77758 (13)0.0788 (6)0.7752 (2)0.064 (2)
C3980.76800 (12)0.1496 (5)0.7909 (2)0.060 (2)
C3090.40018 (13)0.8482 (5)0.36775 (19)0.059 (2)
C3280.43237 (13)1.2761 (5)0.04242 (18)0.062 (2)
H3280.4289211.3061200.0602940.074*
C3550.59688 (14)0.8323 (6)0.3299 (2)0.069 (3)
H3550.5939240.8937610.3271950.083*
C3590.60410 (15)0.7006 (5)0.30787 (19)0.071 (3)
H3590.6063090.6674520.2896190.086*
C3800.72263 (15)0.0933 (7)0.5040 (2)0.074 (3)
C3190.42445 (15)1.3239 (5)0.1836 (2)0.071 (3)
H3190.4200541.3831630.1812630.086*
C3960.77165 (12)0.1393 (6)0.7386 (2)0.060 (2)
C3360.44716 (14)0.7784 (6)0.0811 (2)0.071 (3)
H3360.4458180.7457650.0612760.086*
C3640.59363 (14)0.8127 (6)0.4763 (2)0.068 (2)
H3640.5940210.8455320.4569860.082*
C3790.71805 (17)0.0292 (6)0.4722 (2)0.074 (3)
C4050.75848 (14)0.2900 (6)0.8148 (2)0.070 (3)
H4050.7588830.3208910.7950020.084*
C3230.43245 (14)1.1995 (5)0.21563 (19)0.068 (3)
H3230.4340341.1713320.2363760.081*
C3480.58893 (15)0.2820 (6)0.1182 (2)0.071 (3)
H3480.6010890.2728650.1227150.085*
C3560.59660 (14)0.7926 (6)0.35923 (19)0.070 (3)
H3560.5938220.8267160.3768260.083*
C3350.44575 (15)0.8686 (6)0.0798 (2)0.073 (3)
H3350.4436050.8979000.0592240.087*
C3710.61127 (15)0.4073 (6)0.4645 (2)0.073 (3)
H3710.6120620.4468260.4825870.088*
C3120.42708 (15)0.7779 (6)0.3875 (2)0.075 (3)
H3120.4388630.7696650.3856690.090*
C3490.58198 (15)0.3582 (6)0.1307 (2)0.066 (2)
H3490.5894230.3988370.1439060.080*
C3880.73447 (15)0.1498 (7)0.5266 (2)0.076 (3)
C3530.58793 (15)0.6376 (6)0.1942 (2)0.074 (3)
H3530.5934740.5878040.1863620.088*
C3810.72491 (18)0.1104 (7)0.4590 (3)0.085 (3)
N3290.7385 (2)0.2613 (7)0.4335 (3)0.116 (5)
C3780.69565 (15)0.0545 (6)0.4808 (2)0.074 (3)
C3580.60406 (16)0.6554 (6)0.3364 (2)0.075 (3)
H3580.6064910.5932630.3380210.090*
C3920.77609 (17)0.1410 (6)0.6806 (2)0.086 (3)
H3920.7794420.0799810.6823610.104*
C3540.59731 (14)0.6980 (6)0.2148 (2)0.072 (2)
H3540.6094040.6885670.2211050.086*
C3720.61331 (17)0.3164 (7)0.4695 (2)0.083 (3)
H3720.6157780.2942780.4911750.099*
C3750.67691 (16)0.0735 (7)0.4739 (3)0.081 (3)
C3130.41689 (14)0.8353 (6)0.3662 (2)0.070 (3)
H3130.4218400.8661250.3502160.084*
C3150.38546 (13)1.1692 (6)0.2792 (2)0.069 (2)
H3150.3735501.1580890.2712270.083*
C3030.34410 (14)0.9452 (6)0.3152 (2)0.073 (3)
C3140.39368 (15)1.2377 (6)0.2666 (2)0.071 (3)
H3140.3873231.2723080.2494570.085*
C3650.59051 (15)0.8556 (5)0.5043 (2)0.070 (3)
H3650.5885640.9182120.5034540.084*
C3950.76684 (15)0.3141 (6)0.6736 (2)0.078 (3)
H3950.7634050.3749980.6712950.093*
C3680.60898 (14)0.2896 (6)0.4143 (2)0.073 (3)
H3680.6082160.2489210.3966500.088*
C4040.75325 (14)0.3342 (6)0.8406 (2)0.073 (3)
H4040.7495620.3945150.8377950.087*
C3310.44372 (18)1.1508 (5)0.0193 (2)0.086 (4)
H3310.4482161.0917620.0207830.103*
C3940.76723 (15)0.2731 (6)0.7029 (2)0.076 (3)
H3940.7644460.3065380.7206300.091*
C3400.50641 (15)0.6049 (7)0.1514 (2)0.081 (3)
H3400.5128470.6349090.1697030.098*
C3690.60695 (15)0.3806 (6)0.4076 (2)0.072 (3)
H3690.6048380.4009600.3856570.086*
C3370.48700 (16)0.5278 (7)0.0982 (3)0.080 (3)
H3370.4804250.5033070.0788940.096*
C7A0.53203 (14)0.9529 (6)0.2422 (2)0.061 (3)0.7685
C3300.44206 (19)1.1979 (6)0.0096 (2)0.091 (4)
H3300.4455451.1697420.0278050.110*
C3460.55420 (17)0.3115 (7)0.1062 (3)0.093 (4)
H3460.5419670.3174190.1021740.111*
C4010.77959 (15)0.2285 (7)0.7561 (3)0.083 (3)
H4010.7800340.2678810.7383790.100*
C3380.50445 (15)0.5118 (7)0.1049 (2)0.079 (3)
H3380.5096350.4742710.0909480.094*
C3850.7417 (2)0.1383 (8)0.4697 (3)0.096 (4)
H3850.7491140.1057330.4861150.115*
C3660.5924 (2)0.7267 (6)0.5321 (2)0.114 (5)
H3660.5924140.6956240.5519650.137*
C3410.48830 (16)0.6152 (7)0.1434 (3)0.084 (3)
H3410.4827060.6514630.1571210.100*
C4030.77814 (17)0.1166 (7)0.8058 (3)0.090 (3)
H4030.7775600.0791230.8239950.108*
C3900.76256 (15)0.2008 (8)0.5500 (3)0.086 (3)
H3900.7746700.1986020.5503150.103*
C3890.75198 (16)0.1489 (8)0.5282 (3)0.086 (3)
H3890.7568630.1114600.5138550.103*
C4000.77866 (16)0.1361 (7)0.7498 (3)0.083 (3)
H4000.7787670.1137430.7285500.100*
C4020.77954 (17)0.2086 (7)0.8103 (3)0.090 (3)
H4020.7802520.2327940.8315620.108*
C3670.5948 (2)0.6773 (6)0.5055 (2)0.109 (5)
H3670.5955410.6139840.5065910.131*
C4070.7627 (2)0.1609 (6)0.8471 (3)0.107 (5)
H4070.7658570.0998930.8502680.129*
C3910.77568 (18)0.1869 (7)0.6517 (3)0.092 (4)
H3910.7788360.1557970.6337910.110*
C8A0.52644 (16)1.0101 (7)0.2643 (3)0.074 (3)0.7685
C3470.5626 (2)0.2381 (8)0.0943 (3)0.101 (4)
H3470.5555150.1962950.0807860.121*
C1A0.54038 (11)0.6745 (3)0.26229 (19)0.073 (3)0.7685
H1A0.5424000.6128280.2667480.087*0.7685
C2A0.55144 (9)0.7381 (5)0.27904 (16)0.071 (3)0.7685
H2A0.5610120.7198830.2949510.085*0.7685
C3A0.54848 (8)0.8284 (4)0.27252 (15)0.057 (3)0.7685
H3A0.5560360.8718760.2839670.068*0.7685
C4A0.53447 (9)0.8551 (3)0.24924 (16)0.055 (2)0.7685
C5A0.52341 (8)0.7915 (4)0.23249 (16)0.067 (3)0.7685
C6A0.52637 (10)0.7012 (4)0.23901 (18)0.077 (4)0.7685
H6A0.5188120.6577680.2275620.093*0.7685
C12A0.53598 (17)0.9891 (7)0.2137 (3)0.073 (3)0.7685
C3040.33352 (16)0.9871 (9)0.2905 (4)0.117 (5)
H3040.3383481.0282670.2772990.140*
C3830.7221 (3)0.2352 (10)0.4220 (4)0.122 (5)
H3830.7152750.2690520.4051210.146*
C3760.66622 (18)0.0334 (9)0.4487 (4)0.111 (5)
H3760.6707680.0068400.4347400.133*
C3050.31634 (18)0.9718 (10)0.2842 (4)0.124 (6)
H3050.3095841.0009970.2660680.149*
C3770.64902 (19)0.0512 (10)0.4437 (4)0.115 (5)
H3770.6418540.0223290.4259930.138*
C3730.65125 (19)0.1470 (9)0.4857 (4)0.113 (5)
H3730.6460740.1871110.4988420.136*
C3110.40441 (18)0.7504 (9)0.4136 (3)0.104 (4)
H3110.4001760.7231520.4312620.125*
C3840.7478 (2)0.2143 (9)0.4562 (3)0.118 (6)
H3840.7593260.2327700.4640090.142*
C11A0.53433 (18)1.0804 (7)0.2078 (4)0.096 (5)0.7685
H11A0.5370071.1046620.1882190.115*0.7685
C4080.7577 (3)0.2099 (7)0.8718 (3)0.143 (7)
H4080.7573850.1806680.8919770.172*
C3100.39365 (17)0.8037 (10)0.3929 (3)0.112 (5)
H3100.3819240.8110310.3953040.134*
C9A0.52431 (18)1.1008 (7)0.2579 (3)0.091 (5)0.7685
H9A0.5197541.1387070.2726350.109*0.7685
C10A0.52889 (18)1.1350 (8)0.2301 (4)0.101 (5)0.7685
H10A0.5282471.1976460.2263260.122*0.7685
C3820.7146 (2)0.1587 (9)0.4343 (4)0.123 (5)
H3820.7030770.1411570.4260500.148*
C3010.31788 (19)0.8768 (11)0.3267 (4)0.132 (6)
H3010.3125460.8383730.3401130.159*
C3740.66921 (18)0.1341 (10)0.4929 (4)0.114 (5)
H3740.6760900.1656900.5103240.137*
C3020.33597 (17)0.8889 (11)0.3335 (4)0.122 (6)
H3020.3426440.8572200.3511720.146*
C14A0.5154 (2)1.0252 (11)0.3145 (4)0.104 (6)0.7685
H14A0.5044531.0505470.3032800.157*0.7685
H14B0.5234611.0736250.3224210.157*0.7685
H14C0.5133290.9888470.3329480.157*0.7685
C13A0.50857 (15)0.8219 (7)0.2071 (4)0.090 (4)0.7685
H13A0.5036700.8771060.2148230.108*0.7685
H13B0.5129880.8368120.1869260.108*0.7685
C3870.72831 (19)0.2036 (12)0.5493 (4)0.144 (7)
H3870.7162600.2059530.5495930.173*
C3860.73956 (19)0.2531 (12)0.5711 (4)0.142 (7)
H3860.7351180.2877730.5868330.171*
I4050.40125 (13)1.4802 (5)0.23444 (17)0.157 (4)0.421 (3)
Zn430.42241 (14)1.3561 (5)0.25377 (15)0.088 (5)0.421 (3)
I4060.45170 (9)1.3852 (4)0.28747 (16)0.117 (2)0.421 (3)
I4030.4217 (2)0.5087 (5)0.4430 (2)0.129 (4)0.3744
Zn420.43755 (17)0.6543 (11)0.4411 (5)0.072 (4)0.3744
I4040.46827 (16)0.6762 (12)0.4325 (3)0.115 (4)0.3744
I4090.5915 (2)0.9954 (4)0.2658 (3)0.109 (3)0.33 (2)
Zn450.60619 (19)0.8440 (9)0.2625 (3)0.092 (5)0.33 (2)
I4100.63804 (18)0.8274 (11)0.2597 (3)0.135 (3)0.33 (2)
Zn410.28204 (12)0.8997 (8)0.2894 (3)0.094 (3)0.418 (3)
I4020.27259 (9)0.9303 (4)0.3434 (2)0.174 (3)0.418 (3)
I4010.27089 (8)0.9811 (3)0.23660 (17)0.129 (3)0.418 (3)
I4150.7597 (6)0.4816 (9)0.6055 (3)0.121 (6)0.21 (3)
Zn480.7732 (2)0.3280 (12)0.6040 (3)0.086 (7)0.21 (3)
I4160.8036 (2)0.304 (2)0.5948 (4)0.130 (5)0.21 (3)
I4180.71720 (16)0.4579 (5)0.8803 (3)0.296 (7)0.351 (3)
Zn490.74299 (16)0.3657 (6)0.9036 (2)0.155 (6)0.351 (3)
I4170.77074 (18)0.4240 (5)0.93737 (11)0.286 (7)0.351 (3)
I4110.56059 (18)0.9811 (5)0.5601 (3)0.145 (6)0.211 (3)
Zn460.5856 (2)0.8710 (12)0.5763 (4)0.089 (7)0.211 (3)
I4120.6168 (2)0.9132 (10)0.5998 (3)0.099 (4)0.211 (3)
I3080.44093 (3)0.53294 (13)0.05309 (3)0.0768 (8)0.695 (12)
Zn340.45228 (6)0.5958 (3)0.10955 (11)0.093 (2)0.695 (12)
I3070.44125 (3)0.53675 (11)0.15878 (4)0.0705 (7)0.695 (12)
I5030.40456 (18)0.5252 (10)0.4458 (3)0.080*0.057
I5040.45833 (18)0.6029 (10)0.4391 (3)0.080*0.057
Zn520.4278 (3)0.6417 (18)0.4466 (11)0.080*0.057
I5180.7089 (2)0.4250 (15)0.8567 (4)0.080*0.0459 (17)
I5190.7555 (2)0.4707 (13)0.9267 (5)0.080*0.0459 (17)
Zn590.7349 (6)0.363 (5)0.8939 (14)0.080*0.0459 (17)
I5050.4080 (6)1.487 (4)0.2389 (14)0.080*0.031 (2)
I5060.4613 (5)1.393 (2)0.2885 (9)0.080*0.031 (2)
Zn530.4288 (13)1.361 (7)0.258 (2)0.080*0.031 (2)
I5010.2760 (2)0.9550 (13)0.2145 (4)0.080*0.0514 (18)
I170.2744 (2)0.9537 (12)0.3231 (5)0.080*0.0514 (18)
Zn510.2845 (5)0.895 (3)0.2691 (11)0.080*0.0514 (18)
I4130.60325 (12)0.0354 (5)0.3952 (3)0.157 (4)0.240 (3)
Zn470.61526 (16)0.1189 (8)0.4468 (4)0.164 (8)0.240 (3)
I4140.60545 (14)0.0816 (8)0.5003 (4)0.236 (6)0.240 (3)
I5110.5562 (5)0.960 (3)0.5518 (10)0.080*0.029 (2)
I5120.6103 (4)0.940 (3)0.5964 (9)0.080*0.029 (2)
Zn560.5836 (5)0.864 (5)0.5635 (17)0.080*0.029 (2)
I6020.2684 (4)0.962 (2)0.3049 (9)0.080*0.0237 (11)
I6010.2805 (4)0.932 (2)0.1957 (8)0.080*0.0237 (11)
Zn610.2843 (8)0.897 (4)0.2503 (19)0.080*0.0237 (11)
C15A0.5471 (3)0.9616 (13)0.1641 (5)0.134 (8)0.7685
H15A0.5490370.9112720.1501690.201*0.7685
H15B0.5578980.9951610.1703590.201*0.7685
H15C0.5381801.0009020.1522260.201*0.7685
C4B0.6762 (4)0.2228 (15)0.5879 (5)0.074 (6)0.2497
C3B0.6879 (4)0.154 (2)0.5913 (7)0.086 (8)0.2497
H3B0.6999200.1651780.5975410.103*0.2497
C5B0.6587 (3)0.208 (2)0.5791 (6)0.083 (6)0.2497
O2B0.6729 (4)0.313 (2)0.6446 (6)0.098 (8)0.2497
C6B0.6526 (4)0.122 (2)0.5731 (6)0.090 (8)0.2497
H6B0.6405240.1101460.5671640.109*0.2497
C2B0.6819 (5)0.068 (2)0.5854 (7)0.098 (9)0.2497
H2B0.6897970.0187290.5876240.117*0.2497
C7B0.6836 (3)0.3128 (14)0.5961 (7)0.097 (7)0.2497
C12B0.6925 (4)0.352 (2)0.5736 (6)0.118 (9)0.2497
C11B0.6995 (4)0.437 (2)0.5792 (8)0.124 (11)0.2497
H11B0.7055630.4631170.5638660.149*0.2497
C10B0.6976 (4)0.4830 (16)0.6073 (9)0.122 (11)0.2497
H10B0.7023580.5411710.6110690.146*0.2497
C9B0.6887 (4)0.444 (2)0.6297 (7)0.113 (10)0.2497
H9B0.6874150.4759370.6488910.135*0.2497
C8B0.6817 (3)0.359 (2)0.6242 (6)0.099 (8)0.2497
C1B0.6644 (5)0.054 (2)0.5761 (8)0.101 (9)0.2497
H1B0.6603570.0057650.5716370.121*0.2497
C13B0.6483 (5)0.293 (3)0.5780 (10)0.108 (10)0.2497
H13C0.6439040.2999770.5987630.129*0.2497
H13D0.6557190.3445920.5754630.129*0.2497
O3B0.6928 (5)0.302 (2)0.5460 (8)0.144 (12)0.2497
O1B0.6342 (5)0.290 (3)0.5517 (10)0.143 (15)0.2497
H1BA0.6304170.2371770.5493320.214*0.2497
C14B0.6726 (8)0.347 (4)0.6767 (9)0.121 (17)0.2497
H14D0.6628880.3878180.6760010.181*0.2497
H14E0.6834800.3780290.6847450.181*0.2497
H14F0.6713470.2966290.6913100.181*0.2497
C15B0.7004 (12)0.340 (5)0.5202 (14)0.18 (2)0.2497
H15D0.7123790.3194680.5223360.263*0.2497
H15E0.7001040.4050680.5214870.263*0.2497
H15F0.6938080.3202330.4991360.263*0.2497
C8090.6492 (4)0.095 (2)0.3590 (7)0.080 (9)0.2329
H2C0.6539890.0473280.3745380.096*0.2329
H2D0.6582320.1119370.3463100.096*0.2329
C8100.6442 (4)0.176 (2)0.3777 (6)0.074 (8)0.2329
H3C0.6546410.1992750.3923490.089*0.2329
H3D0.6357240.1580910.3913800.089*0.2329
C8110.6364 (4)0.2503 (19)0.3540 (7)0.089 (9)0.2329
H7A0.6451410.2706070.3410680.106*0.2329
H7B0.6331790.3019580.3664120.106*0.2329
C8120.6203 (4)0.214 (3)0.3309 (8)0.103 (10)0.2329
H8A0.6113970.1968820.3437890.124*0.2329
H8B0.6154280.2616490.3154240.124*0.2329
C8070.6252 (6)0.133 (3)0.3120 (7)0.125 (13)0.2329
H9C0.6336430.1511750.2981380.150*0.2329
H9D0.6147960.1095270.2975720.150*0.2329
C8080.6332 (5)0.059 (2)0.3357 (9)0.101 (11)0.2329
H10C0.6245500.0375340.3484260.122*0.2329
H10D0.6366400.0077870.3231150.122*0.2329
C8290.4973 (3)0.262 (2)0.3969 (6)0.080*0.2847
H11C0.4919610.2338580.4142230.096*0.2847
H11D0.4923950.3222840.3926630.096*0.2847
C8280.4933 (4)0.206 (2)0.3658 (6)0.080*0.2847
H15G0.4974560.1438710.3704730.096*0.2847
H15H0.4805810.2034150.3582610.096*0.2847
C8270.5019 (3)0.246 (2)0.3393 (5)0.080*0.2847
H17A0.4966480.3049420.3330080.096*0.2847
H17B0.4997720.2068830.3198840.096*0.2847
C8260.5214 (3)0.257 (2)0.3504 (6)0.080*0.2847
H19A0.5262560.2880680.3330780.096*0.2847
H19B0.5268450.1978420.3538800.096*0.2847
C8250.5256 (3)0.311 (2)0.3819 (6)0.080*0.2847
H13E0.5212970.3733690.3779460.096*0.2847
H13F0.5382350.3135390.3893550.096*0.2847
C8300.5169 (3)0.268 (2)0.4081 (5)0.080*0.2847
H22A0.5194700.3036970.4284190.096*0.2847
H22B0.5217570.2073470.4129830.096*0.2847
C8130.6638 (6)0.704 (4)0.4081 (16)0.125 (16)0.1726
H4A0.6705560.7319630.4278890.150*0.1726
H4B0.6672650.6409860.4074040.150*0.1726
C8180.6443 (6)0.710 (3)0.4095 (16)0.118 (15)0.1726
H5A0.6419230.6780650.4290280.141*0.1726
H5B0.6374950.6813050.3899500.141*0.1726
C8170.6390 (6)0.809 (4)0.4110 (14)0.110 (15)0.1726
H6C0.6458460.8379130.4304280.132*0.1726
H6D0.6265940.8132450.4125380.132*0.1726
C8160.6423 (6)0.856 (4)0.3797 (15)0.114 (15)0.1726
H12A0.6385600.9190270.3797430.136*0.1726
H12B0.6355940.8261920.3603040.136*0.1726
C8150.6618 (6)0.851 (4)0.3784 (17)0.126 (15)0.1726
H14G0.6641020.8826390.3586450.151*0.1726
H14H0.6685170.8815520.3977360.151*0.1726
C8140.6674 (7)0.753 (4)0.3776 (15)0.126 (16)0.1726
H16A0.6610570.7237920.3578020.151*0.1726
H16B0.6799550.7500170.3769200.151*0.1726
C8190.6336 (8)0.483 (4)0.6238 (12)0.125 (15)0.1882
H18A0.6463730.4780380.6273450.150*0.1882
H18B0.6290060.4612290.6015310.150*0.1882
C8240.6286 (8)0.581 (3)0.6264 (10)0.121 (15)0.1882
H1CA0.6161260.5879500.6176780.146*0.1882
H1CB0.6350590.6174110.6127400.146*0.1882
C8230.6324 (8)0.617 (3)0.6614 (12)0.126 (15)0.1882
H1DA0.6274960.6774180.6619170.151*0.1882
H1DB0.6450750.6209600.6687350.151*0.1882
C8220.6247 (8)0.556 (4)0.6852 (11)0.125 (15)0.1882
H1EA0.6281780.5793210.7076730.150*0.1882
H1EB0.6119550.5577450.6795930.150*0.1882
C8210.6311 (7)0.460 (3)0.6836 (11)0.122 (14)0.1882
H1FA0.6255020.4215800.6982090.147*0.1882
H1FB0.6437330.4572520.6912680.147*0.1882
C8200.6267 (8)0.423 (3)0.6485 (14)0.129 (15)0.1882
H1GA0.6317660.3627130.6479310.155*0.1882
H1GB0.6140260.4177550.6421530.155*0.1882
C8040.3025 (6)0.983 (3)0.1796 (9)0.154 (17)0.237
H1HA0.2942831.0033600.1934580.185*0.237
H1HB0.3056241.0352580.1671390.185*0.237
C8030.3188 (4)0.946 (3)0.2009 (9)0.149 (17)0.237
H1IA0.3240630.9919950.2165790.178*0.237
H1IB0.3273070.9289820.1871470.178*0.237
C8020.3142 (5)0.863 (3)0.2197 (8)0.150 (17)0.237
H1JA0.3246480.8414650.2344410.180*0.237
H1JB0.3054700.8797120.2331320.180*0.237
C8010.3070 (5)0.789 (3)0.1957 (11)0.160 (17)0.237
H1KA0.3159400.7704250.1831410.192*0.237
H1KB0.3038090.7368680.2078520.192*0.237
C8060.2910 (5)0.823 (3)0.1723 (10)0.166 (17)0.237
H1LA0.2874910.7773560.1552090.199*0.237
H1LB0.2814080.8306190.1844680.199*0.237
C8050.2942 (6)0.911 (4)0.1561 (8)0.172 (18)0.237
H1MA0.2829410.9338910.1442600.206*0.237
H1MB0.3016490.8998770.1397460.206*0.237
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
I3090.1126 (19)0.0359 (6)0.0439 (10)0.0045 (6)0.0188 (9)0.0077 (6)
I3130.0851 (7)0.0363 (5)0.0826 (6)0.0002 (4)0.0113 (5)0.0075 (4)
I3060.111 (2)0.0624 (13)0.0833 (18)0.0226 (15)0.0433 (14)0.0364 (12)
I4070.133 (5)0.071 (3)0.378 (17)0.006 (3)0.062 (5)0.077 (6)
I4080.179 (7)0.085 (4)0.338 (15)0.041 (4)0.101 (7)0.127 (6)
I3120.1178 (11)0.0686 (18)0.0786 (13)0.0244 (12)0.0382 (9)0.0247 (11)
I3050.1373 (19)0.0306 (11)0.0865 (14)0.0235 (9)0.0511 (11)0.0186 (8)
I3140.1349 (10)0.0386 (5)0.0757 (6)0.0018 (5)0.0340 (5)0.0117 (4)
I3100.0859 (13)0.0972 (13)0.0690 (12)0.0098 (10)0.0150 (8)0.0185 (8)
I3110.1515 (13)0.0321 (8)0.0867 (8)0.0003 (8)0.0410 (8)0.0043 (6)
I3030.231 (3)0.0418 (14)0.0398 (11)0.0317 (18)0.029 (2)0.0077 (8)
I3150.157 (3)0.0568 (9)0.1096 (19)0.0067 (8)0.0405 (12)0.0167 (8)
I3160.0913 (17)0.130 (3)0.0910 (13)0.0270 (10)0.0155 (12)0.0227 (13)
I3040.107 (2)0.136 (5)0.0576 (15)0.045 (2)0.0051 (14)0.037 (2)
I3010.0697 (10)0.0421 (11)0.1000 (13)0.0012 (7)0.0132 (9)0.0098 (8)
I3020.0966 (14)0.0556 (10)0.0920 (10)0.0030 (9)0.0436 (10)0.0129 (7)
I3170.1671 (17)0.0953 (15)0.0912 (13)0.0529 (11)0.0562 (10)0.0322 (10)
Zn330.094 (3)0.029 (3)0.065 (4)0.002 (2)0.037 (2)0.002 (2)
Zn350.087 (2)0.0368 (16)0.0372 (17)0.0094 (13)0.0108 (12)0.0005 (12)
Zn440.080 (5)0.018 (4)0.025 (2)0.007 (3)0.014 (3)0.008 (2)
Zn320.122 (4)0.037 (2)0.022 (2)0.019 (2)0.015 (3)0.0023 (13)
Zn360.1195 (17)0.0295 (12)0.0490 (15)0.0174 (17)0.0387 (13)0.0055 (9)
Zn380.097 (3)0.057 (2)0.061 (2)0.0179 (15)0.0123 (17)0.0010 (15)
I3180.253 (3)0.0585 (9)0.1202 (14)0.0394 (14)0.1012 (16)0.0251 (9)
Zn370.0924 (17)0.0309 (11)0.0661 (10)0.0033 (10)0.0166 (9)0.0012 (7)
Zn310.070 (2)0.039 (2)0.0728 (19)0.0073 (16)0.0199 (15)0.0033 (14)
Zn390.157 (3)0.0473 (16)0.0718 (17)0.0144 (18)0.0543 (19)0.0077 (12)
N3080.084 (4)0.028 (3)0.034 (3)0.005 (3)0.015 (3)0.002 (2)
N3160.098 (5)0.038 (3)0.034 (3)0.004 (3)0.018 (3)0.000 (3)
N3100.095 (5)0.024 (3)0.041 (3)0.004 (3)0.021 (3)0.005 (2)
N3090.097 (5)0.022 (3)0.037 (3)0.003 (3)0.018 (3)0.003 (2)
N3040.095 (5)0.034 (3)0.036 (3)0.000 (3)0.021 (3)0.006 (2)
N3150.094 (6)0.044 (4)0.042 (3)0.007 (4)0.014 (3)0.003 (3)
N3200.097 (5)0.036 (3)0.044 (3)0.010 (3)0.019 (3)0.007 (3)
N3120.098 (5)0.029 (3)0.054 (4)0.003 (3)0.009 (3)0.002 (3)
N3060.108 (6)0.036 (3)0.043 (3)0.008 (4)0.033 (4)0.004 (3)
N3140.095 (6)0.038 (3)0.034 (3)0.003 (3)0.013 (3)0.000 (3)
N3110.128 (7)0.032 (3)0.037 (3)0.014 (4)0.012 (3)0.004 (3)
N3180.101 (6)0.047 (4)0.036 (3)0.001 (4)0.014 (3)0.003 (3)
N3070.115 (6)0.030 (3)0.045 (3)0.004 (3)0.037 (4)0.000 (3)
N3130.095 (5)0.038 (4)0.063 (4)0.003 (4)0.010 (4)0.000 (3)
N3210.116 (6)0.031 (3)0.040 (3)0.010 (3)0.024 (3)0.008 (3)
N3240.098 (6)0.037 (4)0.066 (4)0.001 (4)0.019 (4)0.006 (3)
N3320.094 (5)0.035 (3)0.056 (4)0.006 (3)0.024 (3)0.004 (3)
N3050.110 (6)0.038 (3)0.042 (3)0.002 (4)0.016 (3)0.004 (3)
N3220.108 (6)0.037 (3)0.049 (4)0.007 (4)0.019 (4)0.003 (3)
N3190.106 (6)0.038 (3)0.047 (3)0.017 (4)0.020 (3)0.006 (3)
N3330.091 (5)0.039 (4)0.068 (4)0.003 (3)0.026 (4)0.010 (3)
N3020.086 (5)0.048 (4)0.043 (3)0.002 (3)0.010 (3)0.002 (3)
N3230.138 (7)0.035 (4)0.047 (4)0.016 (4)0.026 (4)0.005 (3)
N3170.113 (7)0.045 (4)0.060 (4)0.008 (4)0.037 (4)0.003 (3)
N3340.091 (5)0.037 (3)0.054 (4)0.002 (3)0.022 (3)0.001 (3)
N3030.092 (6)0.048 (4)0.059 (4)0.009 (4)0.007 (4)0.013 (3)
N3270.108 (7)0.056 (5)0.063 (5)0.004 (4)0.026 (4)0.008 (4)
N3280.112 (6)0.058 (4)0.048 (4)0.000 (4)0.022 (4)0.016 (3)
C3520.093 (6)0.034 (4)0.037 (3)0.001 (4)0.017 (4)0.003 (3)
N3350.079 (5)0.040 (4)0.100 (6)0.004 (3)0.011 (4)0.001 (4)
N3260.097 (6)0.058 (5)0.075 (5)0.001 (4)0.018 (4)0.014 (4)
C3260.086 (6)0.026 (3)0.036 (3)0.001 (3)0.012 (3)0.001 (3)
N3310.108 (6)0.048 (4)0.060 (4)0.011 (4)0.022 (4)0.009 (3)
O2A0.106 (7)0.066 (5)0.066 (5)0.022 (5)0.000 (4)0.028 (4)
C3240.085 (5)0.027 (3)0.033 (3)0.004 (3)0.012 (3)0.002 (3)
C3430.104 (7)0.037 (4)0.037 (4)0.000 (4)0.019 (4)0.001 (3)
C3210.087 (6)0.027 (3)0.043 (4)0.006 (3)0.019 (4)0.003 (3)
O3A0.081 (5)0.059 (5)0.088 (6)0.002 (4)0.027 (4)0.023 (4)
N3300.097 (6)0.069 (5)0.059 (4)0.009 (4)0.022 (4)0.009 (4)
C3340.085 (6)0.028 (3)0.043 (4)0.001 (3)0.013 (3)0.003 (3)
N3250.097 (6)0.055 (5)0.079 (5)0.003 (4)0.013 (4)0.012 (4)
C3450.100 (7)0.039 (4)0.041 (4)0.001 (4)0.024 (4)0.000 (3)
C3270.111 (7)0.030 (4)0.038 (4)0.004 (4)0.024 (4)0.002 (3)
C3620.095 (6)0.030 (4)0.046 (4)0.010 (4)0.016 (4)0.004 (3)
C3160.083 (6)0.041 (4)0.036 (3)0.008 (4)0.016 (3)0.005 (3)
C3170.095 (7)0.044 (4)0.042 (4)0.005 (4)0.017 (4)0.004 (3)
C3570.105 (7)0.038 (4)0.034 (3)0.011 (4)0.016 (4)0.004 (3)
C3390.093 (7)0.042 (4)0.045 (4)0.000 (4)0.020 (4)0.002 (3)
N3360.185 (10)0.035 (4)0.076 (5)0.014 (5)0.073 (6)0.005 (4)
C3440.097 (7)0.037 (4)0.029 (3)0.003 (4)0.017 (3)0.003 (3)
C3250.101 (6)0.029 (3)0.035 (3)0.005 (4)0.019 (4)0.003 (3)
C3080.077 (6)0.038 (4)0.042 (4)0.008 (4)0.017 (3)0.002 (3)
C3070.080 (6)0.037 (4)0.051 (4)0.008 (4)0.012 (4)0.005 (3)
N3010.081 (6)0.048 (4)0.124 (8)0.013 (4)0.002 (5)0.005 (5)
C3700.095 (6)0.034 (4)0.053 (4)0.003 (4)0.018 (4)0.002 (3)
C3290.113 (7)0.034 (4)0.043 (4)0.002 (4)0.013 (4)0.001 (3)
C4060.095 (7)0.037 (4)0.062 (5)0.005 (4)0.020 (4)0.003 (4)
C3330.097 (6)0.034 (4)0.047 (4)0.001 (4)0.020 (4)0.000 (3)
C3200.136 (8)0.033 (4)0.040 (4)0.009 (4)0.036 (4)0.005 (3)
C3610.101 (7)0.033 (4)0.049 (4)0.012 (4)0.020 (4)0.009 (3)
C3420.101 (7)0.039 (4)0.035 (4)0.002 (4)0.021 (4)0.001 (3)
C3510.099 (7)0.048 (5)0.048 (4)0.000 (4)0.033 (4)0.007 (4)
C3180.091 (6)0.038 (4)0.052 (4)0.002 (4)0.021 (4)0.007 (3)
C3320.099 (7)0.032 (4)0.051 (4)0.001 (4)0.016 (4)0.005 (3)
O1A0.098 (6)0.064 (5)0.081 (6)0.016 (5)0.029 (5)0.034 (5)
C3600.096 (6)0.036 (4)0.043 (4)0.013 (4)0.020 (4)0.008 (3)
C3630.123 (8)0.034 (4)0.044 (4)0.015 (4)0.025 (4)0.009 (3)
C3500.101 (7)0.051 (5)0.046 (4)0.006 (5)0.030 (4)0.010 (4)
C3220.118 (7)0.026 (4)0.043 (4)0.005 (4)0.021 (4)0.002 (3)
C3930.094 (7)0.041 (4)0.065 (5)0.011 (4)0.027 (5)0.011 (4)
C3970.082 (6)0.033 (4)0.067 (5)0.006 (4)0.015 (4)0.007 (4)
C3060.087 (6)0.049 (5)0.051 (4)0.012 (4)0.011 (4)0.002 (4)
C3990.084 (6)0.038 (4)0.070 (5)0.003 (4)0.014 (4)0.003 (4)
C3980.092 (6)0.038 (4)0.052 (4)0.009 (4)0.020 (4)0.006 (3)
C3090.090 (6)0.042 (4)0.045 (4)0.002 (4)0.012 (4)0.009 (3)
C3280.116 (7)0.033 (4)0.039 (4)0.002 (4)0.021 (4)0.002 (3)
C3550.122 (8)0.042 (4)0.045 (4)0.004 (5)0.018 (4)0.007 (3)
C3590.144 (9)0.034 (4)0.040 (4)0.016 (5)0.028 (5)0.013 (3)
C3800.103 (8)0.057 (5)0.063 (5)0.004 (5)0.022 (5)0.016 (4)
C3190.139 (9)0.034 (4)0.051 (4)0.008 (5)0.042 (5)0.001 (3)
C3960.081 (6)0.041 (4)0.061 (5)0.004 (4)0.020 (4)0.003 (4)
C3360.117 (8)0.035 (4)0.056 (5)0.002 (5)0.000 (5)0.011 (4)
C3640.121 (8)0.042 (4)0.047 (4)0.012 (5)0.030 (4)0.000 (3)
C3790.124 (9)0.047 (5)0.060 (5)0.000 (5)0.036 (5)0.000 (4)
C4050.116 (8)0.043 (5)0.059 (5)0.000 (5)0.032 (5)0.001 (4)
C3230.130 (8)0.040 (4)0.037 (4)0.008 (5)0.025 (4)0.005 (3)
C3480.124 (8)0.048 (5)0.045 (4)0.014 (5)0.027 (5)0.003 (4)
C3560.127 (8)0.042 (4)0.042 (4)0.001 (5)0.021 (4)0.012 (3)
C3350.133 (9)0.045 (5)0.038 (4)0.016 (5)0.009 (4)0.003 (3)
C3710.122 (8)0.044 (5)0.055 (5)0.006 (5)0.015 (5)0.000 (4)
C3120.113 (8)0.060 (6)0.059 (5)0.017 (5)0.035 (5)0.016 (4)
C3490.108 (8)0.044 (4)0.048 (4)0.007 (5)0.018 (4)0.005 (4)
C3880.099 (8)0.065 (6)0.064 (5)0.002 (5)0.019 (5)0.022 (5)
C3530.115 (9)0.051 (5)0.051 (5)0.018 (5)0.000 (5)0.010 (4)
C3810.138 (10)0.060 (6)0.064 (6)0.001 (6)0.042 (6)0.010 (5)
N3290.216 (15)0.059 (6)0.100 (8)0.005 (8)0.102 (9)0.010 (6)
C3780.107 (8)0.054 (5)0.061 (5)0.002 (5)0.016 (5)0.018 (4)
C3580.143 (9)0.037 (4)0.049 (5)0.017 (5)0.028 (5)0.006 (3)
C3920.160 (11)0.038 (5)0.072 (6)0.008 (6)0.050 (6)0.004 (4)
C3540.088 (7)0.054 (5)0.069 (6)0.009 (5)0.001 (5)0.012 (4)
C3720.136 (10)0.052 (5)0.061 (5)0.001 (6)0.019 (6)0.005 (4)
C3750.104 (8)0.061 (6)0.075 (6)0.002 (5)0.011 (5)0.020 (5)
C3130.104 (8)0.064 (6)0.050 (5)0.008 (5)0.032 (5)0.022 (4)
C3150.081 (6)0.061 (5)0.067 (5)0.006 (5)0.016 (4)0.027 (4)
C3030.099 (8)0.052 (5)0.062 (5)0.003 (5)0.001 (5)0.007 (4)
C3140.096 (8)0.059 (5)0.062 (5)0.010 (5)0.027 (5)0.023 (4)
C3650.131 (8)0.031 (4)0.052 (5)0.003 (4)0.028 (5)0.005 (3)
C3950.122 (9)0.046 (5)0.069 (6)0.001 (5)0.028 (5)0.003 (4)
C3680.114 (8)0.037 (4)0.071 (6)0.006 (5)0.025 (5)0.012 (4)
C4040.112 (8)0.038 (4)0.075 (6)0.002 (5)0.035 (5)0.005 (4)
C3310.194 (12)0.029 (4)0.043 (4)0.013 (5)0.044 (6)0.003 (3)
C3940.125 (9)0.043 (5)0.062 (5)0.004 (5)0.026 (5)0.004 (4)
C3400.098 (8)0.079 (7)0.063 (6)0.010 (6)0.004 (5)0.027 (5)
C3690.125 (8)0.037 (4)0.054 (5)0.002 (5)0.018 (5)0.003 (4)
C3370.101 (8)0.073 (7)0.066 (6)0.001 (6)0.016 (5)0.023 (5)
C7A0.067 (7)0.033 (5)0.078 (7)0.004 (5)0.002 (5)0.012 (5)
C3300.201 (13)0.040 (5)0.043 (4)0.005 (6)0.046 (6)0.003 (4)
C3460.101 (8)0.060 (6)0.119 (9)0.008 (6)0.022 (7)0.037 (6)
C4010.108 (8)0.049 (5)0.094 (8)0.002 (5)0.018 (6)0.018 (5)
C3380.097 (8)0.079 (7)0.062 (5)0.004 (6)0.018 (5)0.025 (5)
C3850.169 (13)0.068 (7)0.061 (6)0.029 (7)0.048 (7)0.002 (5)
C3660.265 (18)0.040 (5)0.047 (5)0.013 (7)0.058 (7)0.003 (4)
C3410.107 (9)0.077 (7)0.071 (6)0.001 (6)0.026 (6)0.033 (5)
C4030.144 (11)0.046 (5)0.086 (7)0.009 (6)0.037 (7)0.002 (5)
C3900.083 (7)0.079 (7)0.101 (8)0.004 (6)0.032 (6)0.025 (6)
C3890.098 (8)0.081 (7)0.086 (7)0.005 (6)0.031 (6)0.025 (6)
C4000.124 (9)0.050 (5)0.075 (6)0.008 (6)0.015 (6)0.006 (5)
C4020.141 (10)0.044 (5)0.090 (7)0.000 (6)0.034 (7)0.002 (5)
C3670.258 (17)0.028 (4)0.053 (5)0.003 (7)0.060 (7)0.001 (4)
C4070.227 (16)0.036 (5)0.071 (6)0.017 (7)0.058 (8)0.006 (4)
C3910.162 (11)0.055 (6)0.070 (6)0.003 (6)0.052 (7)0.007 (5)
C8A0.072 (7)0.047 (6)0.093 (9)0.006 (5)0.014 (6)0.021 (6)
C3470.138 (12)0.060 (7)0.110 (9)0.008 (7)0.037 (8)0.043 (6)
C1A0.121 (10)0.035 (5)0.073 (7)0.010 (6)0.048 (7)0.011 (5)
C2A0.097 (9)0.054 (7)0.072 (7)0.015 (6)0.045 (6)0.012 (6)
C3A0.080 (7)0.046 (5)0.054 (5)0.002 (5)0.037 (5)0.001 (4)
C4A0.068 (6)0.036 (5)0.065 (6)0.002 (4)0.022 (5)0.002 (4)
C5A0.096 (8)0.036 (5)0.076 (7)0.009 (5)0.035 (6)0.009 (5)
C6A0.124 (10)0.039 (6)0.081 (8)0.015 (6)0.052 (7)0.009 (6)
C12A0.077 (8)0.041 (6)0.095 (9)0.005 (5)0.005 (6)0.012 (6)
C3040.083 (8)0.089 (9)0.167 (13)0.020 (7)0.008 (8)0.072 (9)
C3830.165 (15)0.089 (10)0.127 (12)0.021 (10)0.070 (11)0.054 (9)
C3760.102 (10)0.105 (10)0.124 (11)0.001 (8)0.012 (8)0.066 (9)
C3050.090 (9)0.101 (10)0.165 (14)0.015 (7)0.021 (9)0.066 (10)
C3770.105 (10)0.115 (11)0.115 (10)0.003 (8)0.005 (8)0.054 (9)
C3730.109 (10)0.090 (9)0.137 (12)0.015 (8)0.009 (8)0.041 (9)
C3110.116 (10)0.104 (10)0.098 (8)0.007 (8)0.029 (7)0.063 (8)
C3840.209 (16)0.069 (8)0.098 (9)0.055 (9)0.087 (10)0.029 (7)
C11A0.080 (9)0.050 (7)0.146 (13)0.010 (6)0.013 (9)0.034 (8)
C4080.33 (2)0.043 (6)0.083 (8)0.007 (9)0.099 (11)0.003 (5)
C3100.101 (9)0.124 (11)0.114 (10)0.003 (8)0.030 (7)0.077 (9)
C9A0.097 (10)0.041 (6)0.118 (11)0.016 (6)0.025 (8)0.035 (7)
C10A0.086 (10)0.035 (6)0.164 (15)0.001 (6)0.030 (10)0.002 (8)
C3820.175 (14)0.076 (8)0.137 (12)0.027 (9)0.075 (11)0.057 (8)
C3010.097 (10)0.125 (12)0.162 (15)0.019 (9)0.011 (9)0.073 (11)
C3740.101 (10)0.110 (10)0.125 (11)0.001 (8)0.005 (8)0.061 (9)
C3020.088 (9)0.137 (13)0.133 (11)0.035 (8)0.003 (8)0.067 (10)
C14A0.093 (10)0.107 (12)0.111 (12)0.020 (9)0.013 (8)0.068 (10)
C13A0.105 (10)0.050 (7)0.107 (10)0.023 (7)0.002 (8)0.006 (7)
C3870.099 (10)0.166 (15)0.174 (15)0.021 (9)0.038 (9)0.122 (13)
C3860.101 (10)0.172 (16)0.160 (14)0.028 (10)0.036 (9)0.122 (13)
I4050.381 (10)0.0372 (17)0.082 (3)0.048 (3)0.115 (4)0.0212 (15)
Zn430.215 (12)0.031 (5)0.035 (3)0.018 (4)0.067 (5)0.014 (3)
I4060.190 (5)0.103 (3)0.085 (2)0.087 (3)0.096 (3)0.066 (2)
I4030.311 (11)0.0305 (18)0.053 (2)0.004 (3)0.051 (3)0.0004 (13)
Zn420.141 (7)0.041 (3)0.036 (6)0.021 (3)0.020 (4)0.000 (3)
I4040.141 (5)0.128 (6)0.077 (3)0.032 (3)0.020 (2)0.032 (3)
I4090.225 (7)0.0404 (14)0.054 (2)0.004 (3)0.005 (4)0.0097 (13)
Zn450.174 (11)0.048 (5)0.056 (5)0.014 (5)0.026 (6)0.002 (3)
I4100.134 (5)0.137 (6)0.129 (5)0.052 (4)0.007 (4)0.005 (4)
Zn410.091 (4)0.031 (3)0.154 (9)0.003 (2)0.002 (5)0.004 (6)
I4020.172 (4)0.091 (3)0.298 (8)0.032 (2)0.148 (4)0.087 (4)
I4010.098 (3)0.050 (2)0.219 (7)0.0064 (17)0.026 (4)0.048 (3)
I4150.252 (18)0.052 (3)0.075 (5)0.007 (6)0.072 (7)0.008 (3)
Zn480.164 (17)0.055 (8)0.047 (8)0.007 (7)0.045 (8)0.004 (5)
I4160.182 (13)0.109 (9)0.116 (7)0.035 (5)0.073 (8)0.005 (5)
I4180.444 (15)0.114 (5)0.435 (14)0.146 (7)0.367 (13)0.175 (7)
Zn490.33 (2)0.035 (3)0.155 (12)0.019 (10)0.192 (11)0.001 (7)
I4170.654 (19)0.152 (6)0.071 (2)0.246 (9)0.119 (6)0.057 (3)
I4110.246 (15)0.037 (4)0.163 (11)0.011 (5)0.065 (9)0.021 (5)
Zn460.186 (16)0.045 (6)0.050 (5)0.052 (6)0.064 (7)0.017 (4)
I4120.194 (12)0.052 (4)0.047 (2)0.014 (6)0.013 (5)0.007 (2)
I3080.1011 (13)0.0444 (8)0.0769 (12)0.0024 (7)0.0060 (7)0.0301 (6)
Zn340.099 (4)0.030 (2)0.140 (4)0.006 (2)0.000 (2)0.007 (2)
I3070.1016 (11)0.0301 (7)0.0865 (13)0.0080 (6)0.0351 (6)0.0023 (5)
I4130.123 (5)0.050 (3)0.264 (10)0.015 (3)0.055 (6)0.049 (5)
Zn470.113 (10)0.051 (6)0.31 (2)0.016 (6)0.022 (11)0.026 (10)
I4140.162 (7)0.153 (8)0.407 (18)0.005 (6)0.092 (10)0.129 (10)
C15A0.164 (17)0.112 (14)0.154 (16)0.031 (12)0.106 (14)0.069 (13)
C4B0.111 (13)0.095 (12)0.028 (11)0.023 (10)0.045 (11)0.019 (10)
C3B0.112 (16)0.100 (14)0.055 (16)0.026 (13)0.036 (15)0.025 (14)
C5B0.111 (13)0.110 (15)0.038 (12)0.016 (11)0.042 (12)0.017 (13)
O2B0.112 (19)0.107 (18)0.072 (13)0.038 (15)0.008 (12)0.009 (13)
C6B0.124 (18)0.117 (16)0.032 (13)0.009 (12)0.021 (15)0.013 (15)
C2B0.136 (19)0.100 (14)0.066 (18)0.024 (16)0.042 (17)0.012 (17)
C7B0.108 (18)0.097 (13)0.089 (15)0.025 (12)0.023 (13)0.020 (11)
C12B0.14 (2)0.095 (18)0.132 (18)0.011 (16)0.051 (17)0.021 (14)
C11B0.12 (2)0.106 (19)0.14 (2)0.007 (17)0.01 (2)0.021 (17)
C10B0.10 (2)0.11 (2)0.14 (2)0.010 (19)0.01 (2)0.016 (16)
C9B0.10 (2)0.104 (18)0.12 (2)0.018 (16)0.021 (17)0.011 (15)
C8B0.10 (2)0.099 (16)0.088 (15)0.019 (15)0.000 (13)0.007 (12)
C1B0.15 (2)0.105 (17)0.055 (17)0.009 (15)0.025 (17)0.001 (17)
C13B0.12 (2)0.122 (19)0.10 (2)0.024 (17)0.047 (16)0.02 (2)
O3B0.20 (3)0.11 (2)0.15 (2)0.01 (2)0.10 (2)0.012 (16)
O1B0.16 (3)0.14 (3)0.12 (2)0.05 (2)0.014 (19)0.00 (2)
C14B0.13 (4)0.15 (4)0.080 (16)0.04 (3)0.002 (19)0.01 (2)
C15B0.23 (6)0.15 (5)0.18 (3)0.03 (5)0.13 (4)0.02 (3)
C8090.078 (19)0.12 (2)0.045 (14)0.007 (16)0.014 (12)0.013 (15)
C8100.077 (19)0.10 (2)0.047 (14)0.003 (16)0.020 (12)0.000 (12)
C8110.09 (2)0.13 (2)0.059 (16)0.017 (17)0.038 (13)0.019 (14)
C8120.08 (2)0.17 (3)0.062 (17)0.016 (19)0.018 (13)0.047 (18)
C8070.10 (2)0.17 (3)0.08 (2)0.01 (2)0.019 (17)0.003 (17)
C8080.10 (2)0.14 (2)0.062 (18)0.010 (19)0.006 (15)0.016 (16)
C8130.07 (2)0.15 (4)0.15 (4)0.01 (2)0.02 (2)0.03 (3)
C8180.07 (2)0.14 (3)0.15 (4)0.00 (2)0.01 (2)0.02 (3)
C8170.05 (2)0.13 (3)0.15 (4)0.01 (2)0.02 (2)0.02 (3)
C8160.08 (2)0.12 (4)0.15 (4)0.02 (2)0.03 (2)0.03 (3)
C8150.08 (2)0.15 (4)0.15 (4)0.00 (3)0.04 (2)0.03 (3)
C8140.08 (3)0.16 (4)0.14 (4)0.00 (2)0.02 (2)0.04 (3)
C8190.08 (3)0.16 (4)0.14 (3)0.02 (3)0.05 (2)0.03 (3)
C8240.08 (3)0.17 (4)0.11 (3)0.04 (3)0.02 (2)0.03 (3)
C8230.10 (3)0.17 (4)0.11 (3)0.02 (3)0.02 (2)0.04 (3)
C8220.10 (3)0.16 (4)0.11 (3)0.00 (3)0.02 (2)0.02 (3)
C8210.07 (3)0.16 (4)0.15 (3)0.01 (3)0.05 (2)0.02 (3)
C8200.09 (3)0.17 (4)0.15 (3)0.01 (3)0.05 (2)0.02 (3)
C8040.11 (2)0.31 (5)0.044 (17)0.06 (3)0.018 (17)0.05 (2)
C8030.09 (2)0.30 (5)0.055 (18)0.06 (2)0.025 (15)0.06 (2)
C8020.06 (2)0.30 (5)0.09 (2)0.06 (3)0.029 (17)0.06 (2)
C8010.09 (2)0.32 (5)0.09 (2)0.04 (3)0.057 (18)0.05 (2)
C8060.10 (2)0.33 (5)0.07 (2)0.04 (3)0.039 (17)0.03 (2)
C8050.12 (3)0.33 (5)0.07 (2)0.04 (3)0.019 (18)0.04 (2)
Geometric parameters (Å, º) top
I309—Zn352.539 (5)C395—H3950.9500
I313—Zn372.537 (3)C395—C3941.363 (13)
I306—Zn332.553 (6)C368—H3680.9500
I407—Zn442.512 (8)C368—C3691.394 (12)
I408—Zn442.468 (8)C404—H4040.9500
I312—Zn362.532 (5)C331—H3310.9500
I305—Zn332.555 (5)C331—C3301.379 (12)
I314—Zn372.544 (3)C394—H3940.9500
I310—Zn352.524 (5)C340—H3400.9500
I311—Zn362.526 (4)C340—C3411.410 (16)
I303—Zn322.526 (7)C369—H3690.9500
I315—Zn382.538 (5)C337—H3370.9500
I316—Zn382.538 (4)C337—C3381.371 (15)
I304—Zn322.547 (8)C7A—C8A1.384 (11)
I301—Zn312.552 (8)C7A—C4A1.498 (10)
I302—Zn312.539 (6)C7A—C12A1.389 (12)
I317—Zn392.515 (6)C330—H3300.9500
Zn33—N3062.049 (8)C346—H3460.9500
Zn33—N3072.056 (7)C346—C3471.415 (15)
Zn35—N3182.056 (8)C401—H4010.9500
Zn35—N3192.090 (8)C401—C4001.407 (14)
Zn44—N3122.113 (9)C401—Zn51vii2.56 (4)
Zn44—N3132.011 (11)C401—Zn61vii2.56 (7)
Zn32—N311i2.010 (16)C338—H3380.9500
Zn32—N3052.078 (10)C385—H3850.9500
Zn36—N3232.078 (8)C385—C3841.390 (15)
Zn36—N317ii2.129 (9)C366—H3660.9500
Zn38—N3312.058 (9)C366—C3671.372 (13)
Zn38—N3302.053 (9)C366—Zn562.59 (8)
I318—Zn392.516 (7)C341—H3410.9500
Zn37—N3242.086 (7)C403—H4030.9500
Zn37—N3252.069 (10)C403—C4021.391 (14)
Zn31—N335iii2.125 (13)C390—H3900.9500
Zn31—N3012.073 (11)C390—C3891.360 (16)
Zn39—N3362.100 (9)C389—H3890.9500
Zn39—N329iv2.120 (13)C400—H4000.9500
N308—C3261.357 (9)C402—H4020.9500
N308—C3241.331 (9)C367—H3670.9500
N316—C3431.366 (11)C407—H4070.9500
N316—C3441.341 (10)C407—C4081.379 (15)
N310—C3261.317 (9)C391—H3910.9500
N310—C3251.337 (9)C8A—C9A1.389 (11)
N309—C3241.320 (9)C347—H3470.9500
N309—C3251.342 (9)C1A—H1A0.9500
N304—C3081.331 (10)C1A—C2A1.3900
N304—C3071.355 (10)C1A—C6A1.3900
N315—C3431.304 (12)C2A—H2A0.9500
N315—C3421.346 (10)C2A—C3A1.3900
N320—C3621.348 (10)C3A—H3A0.9500
N320—C3601.316 (10)C3A—C4A1.3900
N312—C3321.318 (10)C4A—C5A1.3900
N312—C3361.339 (11)C5A—C6A1.3900
N312—Zn342.066 (7)C5A—C13A1.499 (8)
N306—C3181.345 (11)C6A—H6A0.9500
N306—C3141.345 (13)C12A—C11A1.391 (11)
N306—Zn432.085 (11)C304—H3040.9500
N306—Zn532.36 (11)C304—C3051.347 (17)
N314—C3441.322 (11)C383—H3830.9500
N314—C3421.320 (11)C383—C3821.424 (19)
N311—C3291.326 (11)C383—Zn59viii2.55 (7)
N311—C3301.317 (12)C376—H3760.9500
N311—Zn42v2.17 (2)C376—C3771.357 (18)
N311—Zn52v2.05 (4)C305—H3050.9500
N318—C3501.315 (12)C377—H3770.9500
N318—C3541.334 (12)C373—H3730.9500
N318—Zn452.096 (14)C373—C3741.403 (19)
N307—C3191.354 (10)C311—H3110.9500
N307—C3231.340 (11)C311—C3101.355 (16)
N307—Zn432.088 (8)C384—H3840.9500
N307—Zn532.17 (9)C11A—H11A0.9500
N313—C3371.346 (13)C11A—C10A1.363 (13)
N313—C3411.321 (12)C408—H4080.9500
N313—Zn342.067 (10)C310—H3100.9500
N321—C3611.341 (10)C9A—H9A0.9500
N321—C3601.350 (10)C9A—C10A1.374 (13)
N324—C3721.355 (12)C10A—H10A0.9500
N324—C3681.321 (12)C382—H3820.9500
N324—Zn472.097 (13)C301—H3010.9500
N332—C3981.323 (11)C301—C3021.410 (18)
N332—C3961.357 (11)C374—H3740.9500
N305—C3121.317 (11)C302—H3020.9500
N305—C3111.340 (15)C14A—H14A0.9800
N305—Zn422.055 (14)C14A—H14B0.9800
N305—Zn522.06 (4)C14A—H14C0.9800
N322—C3621.321 (10)C13A—H13A0.9900
N322—C3611.325 (11)C13A—H13B0.9900
N319—C3551.371 (11)C387—H3870.9500
N319—C3591.309 (11)C387—C3861.368 (18)
N319—Zn452.033 (13)C386—H3860.9500
N333—C3971.330 (11)I405—Zn432.527 (10)
N333—C3961.325 (11)Zn43—I4062.511 (10)
N302—C3081.314 (11)I403—Zn422.517 (12)
N302—C3061.342 (11)Zn42—I4042.524 (12)
N323—C3651.326 (11)I409—Zn452.560 (12)
N323—C3661.310 (12)Zn45—I4102.537 (12)
N323—Zn462.117 (15)Zn41—I4022.535 (10)
N323—Zn561.66 (7)Zn41—I4012.531 (9)
N317—C3481.309 (13)I415—Zn482.536 (14)
N317—C3471.299 (16)Zn48—I4162.513 (14)
N317—Zn46vi1.86 (2)I418—Zn492.500 (12)
N317—Zn56vi2.09 (8)Zn49—I4172.530 (12)
N334—C3971.337 (11)I411—Zn462.563 (15)
N334—C3981.321 (11)Zn46—I4122.549 (15)
N303—C3071.325 (12)I308—Zn342.544 (5)
N303—C3061.345 (12)Zn34—I3072.525 (5)
N327—C3791.327 (14)I503—Zn522.524 (16)
N327—C3781.331 (12)I504—Zn522.538 (17)
N328—C3801.326 (12)I518—Zn592.51 (4)
N328—C3791.340 (14)I519—Zn592.51 (4)
C352—C3441.494 (12)I505—Zn532.53 (11)
C352—C3511.392 (11)I506—Zn532.69 (10)
C352—C3531.360 (14)I501—Zn512.43 (4)
N335—C4011.317 (14)I17—Zn512.67 (4)
N335—C4021.331 (14)I413—Zn472.524 (13)
N335—Zn41vii2.054 (14)Zn47—I4142.546 (15)
N335—Zn51vii2.13 (4)I511—Zn562.57 (5)
N335—Zn61vii2.53 (7)I512—Zn562.56 (5)
N326—C3801.342 (14)I602—Zn612.95 (8)
N326—C3781.328 (13)I601—Zn612.30 (8)
C326—C3341.495 (10)C15A—H15A0.9800
N331—C3951.349 (12)C15A—H15B0.9800
N331—C3911.317 (13)C15A—H15C0.9800
N331—Zn482.037 (15)C4B—C3B1.374 (18)
O2A—C8A1.377 (16)C4B—C5B1.378 (18)
O2A—C14A1.448 (12)C4B—C7B1.484 (18)
C324—C3211.495 (10)C3B—H3B0.9500
C343—C3451.492 (11)C3B—C2B1.379 (19)
C321—C3201.379 (11)C5B—C6B1.381 (18)
C321—C3221.383 (10)C5B—C13B1.509 (19)
O3A—C12A1.383 (15)O2B—C8B1.378 (19)
O3A—C15A1.426 (13)O2B—C14B1.43 (2)
N330—C3901.336 (13)C6B—H6B0.9500
N330—C3861.339 (16)C6B—C1B1.372 (18)
N330—Zn482.040 (16)C2B—H2B0.9500
C334—C3331.399 (11)C2B—C1B1.380 (18)
C334—C3351.367 (11)C7B—C12B1.3900
N325—C3771.329 (16)C7B—C8B1.3900
N325—C3731.293 (15)C12B—C11B1.3900
N325—Zn472.054 (15)C12B—O3B1.371 (19)
C345—C3491.346 (14)C11B—H11B0.9500
C345—C3461.380 (14)C11B—C10B1.3900
C327—C3251.481 (10)C10B—H10B0.9500
C327—C3281.361 (11)C10B—C9B1.3900
C327—C3311.384 (11)C9B—H9B0.9500
C362—C3701.482 (11)C9B—C8B1.3900
C316—C3171.372 (13)C1B—H1B0.9500
C316—C3081.474 (11)C13B—H13C0.9900
C316—C3151.393 (12)C13B—H13D0.9900
C317—H3170.9500C13B—O1B1.41 (2)
C317—C3181.374 (12)O3B—C15B1.43 (2)
C357—C3601.502 (10)O1B—H1BA0.8400
C357—C3561.375 (12)C14B—H14D0.9800
C357—C3581.402 (12)C14B—H14E0.9800
C339—C3421.470 (13)C14B—H14F0.9800
C339—C3401.376 (13)C15B—H15D0.9800
C339—C3381.396 (13)C15B—H15E0.9800
N336—C4041.325 (12)C15B—H15F0.9800
N336—C4081.324 (14)C809—H2C0.9900
N336—Zn492.056 (11)C809—H2D0.9900
N336—Zn592.17 (8)C809—C8101.536 (13)
C307—C3091.472 (12)C809—C8081.540 (13)
N301—C3051.335 (16)C810—H3C0.9900
N301—C3011.304 (16)C810—H3D0.9900
N301—Zn412.059 (13)C810—C8111.539 (13)
N301—Zn512.15 (4)C811—H7A0.9900
N301—Zn612.63 (7)C811—H7B0.9900
C370—C3711.399 (12)C811—C8121.545 (13)
C370—C3691.367 (12)C812—H8A0.9900
C329—H3290.9500C812—H8B0.9900
C329—C3281.384 (11)C812—C8071.538 (13)
C406—C3981.479 (12)C807—H9C0.9900
C406—C4051.366 (12)C807—H9D0.9900
C406—C4071.370 (13)C807—C8081.540 (13)
C333—H3330.9500C808—H10C0.9900
C333—C3321.381 (11)C808—H10D0.9900
C320—H3200.9500C829—H11C0.9900
C320—C3191.399 (11)C829—H11D0.9900
C361—C3631.476 (11)C829—C8281.526 (13)
C351—H3510.9500C829—C8301.533 (13)
C351—C3501.360 (13)C828—H15G0.9900
C318—H3180.9500C828—H15H0.9900
C332—H3320.9500C828—C8271.521 (13)
O1A—H1AA0.8400C827—H17A0.9900
O1A—C13A1.414 (8)C827—H17B0.9900
C363—C3641.366 (12)C827—C8261.525 (12)
C363—C3671.377 (12)C826—H19A0.9900
C350—H3500.9500C826—H19B0.9900
C322—H3220.9500C826—C8251.526 (13)
C322—C3231.370 (11)C825—H13E0.9900
C393—C3961.477 (12)C825—H13F0.9900
C393—C3921.395 (12)C825—C8301.530 (13)
C393—C3941.358 (13)C830—H22A0.9900
C397—C3991.490 (11)C830—H22B0.9900
C306—C3031.451 (14)C813—H4A0.9900
C399—C4031.391 (14)C813—H4B0.9900
C399—C4001.375 (13)C813—C8181.541 (13)
C309—C3131.340 (13)C813—C8141.536 (13)
C309—C3101.415 (13)C818—H5A0.9900
C328—H3280.9500C818—H5B0.9900
C355—H3550.9500C818—C8171.542 (13)
C355—C3561.365 (12)C817—H6C0.9900
C359—H3590.9500C817—H6D0.9900
C359—C3581.370 (12)C817—C8161.543 (13)
C380—C3881.469 (14)C816—H12A0.9900
C319—H3190.9500C816—H12B0.9900
C336—H3360.9500C816—C8151.543 (13)
C336—C3351.356 (12)C815—H14G0.9900
C364—H3640.9500C815—H14H0.9900
C364—C3651.391 (12)C815—C8141.539 (13)
C379—C3811.477 (14)C814—H16A0.9900
C405—H4050.9500C814—H16B0.9900
C405—C4041.388 (13)C819—H18A0.9900
C323—H3230.9500C819—H18B0.9900
C348—H3480.9500C819—C8241.528 (13)
C348—C3491.404 (12)C819—C8201.533 (13)
C356—H3560.9500C824—H1CA0.9900
C335—H3350.9500C824—H1CB0.9900
C371—H3710.9500C824—C8231.533 (13)
C371—C3721.381 (13)C823—H1DA0.9900
C312—H3120.9500C823—H1DB0.9900
C312—C3131.382 (13)C823—C8221.539 (13)
C349—H3490.9500C822—H1EA0.9900
C388—C3891.366 (15)C822—H1EB0.9900
C388—C3871.391 (15)C822—C8211.536 (13)
C353—H3530.9500C821—H1FA0.9900
C353—C3541.369 (13)C821—H1FB0.9900
C381—C3851.382 (18)C821—C8201.539 (13)
C381—C3821.388 (18)C820—H1GA0.9900
N329—C3831.35 (2)C820—H1GB0.9900
N329—C3841.29 (2)C804—H1HA0.9900
N329—Zn49viii2.068 (13)C804—H1HB0.9900
N329—Zn59viii2.23 (7)C804—C8031.526 (13)
C378—C3751.476 (16)C804—C8051.526 (13)
C358—H3580.9500C803—H1IA0.9900
C392—H3920.9500C803—H1IB0.9900
C392—C3911.383 (14)C803—C8021.537 (13)
C354—H3540.9500C802—H1JA0.9900
C372—H3720.9500C802—H1JB0.9900
C375—C3761.362 (16)C802—C8011.532 (13)
C375—C3741.410 (16)C801—H1KA0.9900
C313—H3130.9500C801—H1KB0.9900
C315—H3150.9500C801—C8061.529 (13)
C315—C3141.365 (13)C806—H1LA0.9900
C303—C3041.356 (15)C806—H1LB0.9900
C303—C3021.369 (15)C806—C8051.522 (13)
C314—H3140.9500C805—H1MA0.9900
C365—H3650.9500C805—H1MB0.9900
I306—Zn33—I305126.4 (2)N330—C390—C389122.6 (11)
N306—Zn33—I306109.7 (3)C389—C390—H390118.7
N306—Zn33—I305105.9 (3)C388—C389—H389119.4
N306—Zn33—N307101.9 (3)C390—C389—C388121.2 (10)
N307—Zn33—I306102.9 (3)C390—C389—H389119.4
N307—Zn33—I305107.5 (3)C399—C400—C401118.6 (10)
I310—Zn35—I309125.3 (2)C399—C400—H400120.7
N318—Zn35—I309107.1 (3)C401—C400—H400120.7
N318—Zn35—I310106.4 (3)N335—C402—C403121.0 (11)
N318—Zn35—N319101.2 (3)N335—C402—H402119.5
N319—Zn35—I309107.9 (3)C403—C402—H402119.5
N319—Zn35—I310106.4 (3)C363—C367—H367121.0
I408—Zn44—I407120.3 (4)C366—C367—C363118.0 (8)
N312—Zn44—I407103.8 (3)C366—C367—H367121.0
N312—Zn44—I408106.7 (4)C406—C407—H407120.6
N313—Zn44—I407113.7 (4)C406—C407—C408118.7 (10)
N313—Zn44—I408108.1 (4)C408—C407—H407120.6
N313—Zn44—N312102.3 (4)N331—C391—C392123.6 (9)
I303—Zn32—I304123.4 (6)N331—C391—H391118.2
N311i—Zn32—I303110.2 (5)C392—C391—H391118.2
N311i—Zn32—I304105.3 (5)O2A—C8A—C7A115.1 (9)
N311i—Zn32—N305103.4 (6)O2A—C8A—C9A123.5 (10)
N305—Zn32—I303106.5 (4)C7A—C8A—C9A121.4 (11)
N305—Zn32—I304106.4 (5)N317—C347—C346125.0 (11)
I311—Zn36—I312128.1 (2)N317—C347—H347117.5
N323—Zn36—I312105.0 (3)C346—C347—H347117.5
N323—Zn36—I311110.5 (3)C2A—C1A—H1A120.0
N323—Zn36—N317ii97.6 (3)C2A—C1A—C6A120.0
N317ii—Zn36—I312107.5 (3)C6A—C1A—H1A120.0
N317ii—Zn36—I311104.1 (3)C1A—C2A—H2A120.0
I316—Zn38—I315125.1 (2)C1A—C2A—C3A120.0
N331—Zn38—I315108.2 (3)C3A—C2A—H2A120.0
N331—Zn38—I316106.0 (3)C2A—C3A—H3A120.0
N330—Zn38—I315105.5 (3)C4A—C3A—C2A120.0
N330—Zn38—I316107.6 (3)C4A—C3A—H3A120.0
N330—Zn38—N331102.3 (4)C3A—C4A—C7A118.4 (6)
I313—Zn37—I314120.98 (13)C5A—C4A—C7A121.6 (6)
N324—Zn37—I313110.9 (2)C5A—C4A—C3A120.0
N324—Zn37—I314106.4 (2)C4A—C5A—C6A120.0
N325—Zn37—I313106.0 (2)C4A—C5A—C13A119.0 (6)
N325—Zn37—I314108.7 (3)C6A—C5A—C13A121.0 (6)
N325—Zn37—N324102.3 (4)C1A—C6A—H6A120.0
I302—Zn31—I301119.8 (3)C5A—C6A—C1A120.0
N335iii—Zn31—I301109.1 (4)C5A—C6A—H6A120.0
N335iii—Zn31—I302108.7 (4)O3A—C12A—C7A115.5 (8)
N301—Zn31—I301102.8 (4)O3A—C12A—C11A124.0 (10)
N301—Zn31—I302114.8 (5)C7A—C12A—C11A120.5 (10)
N301—Zn31—N335iii99.7 (5)C303—C304—H304119.1
I317—Zn39—I318127.3 (3)C305—C304—C303121.8 (12)
N336—Zn39—I317108.2 (4)C305—C304—H304119.1
N336—Zn39—I318106.4 (4)N329—C383—H383119.0
N336—Zn39—N329iv96.3 (4)N329—C383—C382122.1 (15)
N329iv—Zn39—I317112.9 (5)N329—C383—Zn59viii61.0 (10)
N329iv—Zn39—I318101.2 (5)C382—C383—H383119.0
C324—N308—C326113.7 (6)C382—C383—Zn59viii173.7 (19)
C344—N316—C343113.0 (8)C375—C376—H376120.3
C326—N310—C325115.6 (6)C377—C376—C375119.4 (12)
C324—N309—C325114.8 (6)C377—C376—H376120.3
C308—N304—C307114.0 (8)N301—C305—C304123.2 (12)
C343—N315—C342114.3 (8)N301—C305—H305118.4
C360—N320—C362114.2 (6)C304—C305—H305118.4
C332—N312—Zn44121.7 (5)N325—C377—C376124.6 (11)
C332—N312—C336118.0 (7)N325—C377—H377117.7
C332—N312—Zn34121.5 (5)C376—C377—H377117.7
C336—N312—Zn44120.3 (5)N325—C373—H373118.8
C336—N312—Zn34120.5 (5)N325—C373—C374122.3 (12)
C318—N306—Zn33124.2 (7)C374—C373—H373118.8
C318—N306—C314117.5 (7)N305—C311—H311118.7
C318—N306—Zn43122.2 (7)N305—C311—C310122.6 (10)
C318—N306—Zn53111 (2)C310—C311—H311118.7
C314—N306—Zn33117.9 (6)N329—C384—C385123.6 (16)
C314—N306—Zn43120.0 (6)N329—C384—H384118.2
C314—N306—Zn53131 (2)C385—C384—H384118.2
C342—N314—C344115.1 (7)C12A—C11A—H11A120.0
Zn32v—N311—Zn42v6.0 (6)C10A—C11A—C12A119.9 (11)
Zn32v—N311—Zn52v17.3 (6)C10A—C11A—H11A120.0
C329—N311—Zn32v120.9 (6)N336—C408—C407123.8 (10)
C329—N311—Zn42v125.7 (6)N336—C408—H408118.1
C329—N311—Zn52v108.7 (10)C407—C408—H408118.1
C330—N311—Zn32v121.5 (6)C309—C310—H310120.6
C330—N311—C329117.5 (7)C311—C310—C309118.9 (12)
C330—N311—Zn42v116.4 (7)C311—C310—H310120.6
C330—N311—Zn52v132.8 (11)C8A—C9A—H9A120.5
C350—N318—Zn35119.5 (6)C10A—C9A—C8A119.0 (11)
C350—N318—C354117.0 (8)C10A—C9A—H9A120.5
C350—N318—Zn45125.7 (7)C11A—C10A—C9A120.9 (10)
C354—N318—Zn35123.5 (7)C11A—C10A—H10A119.5
C354—N318—Zn45117.1 (8)C9A—C10A—H10A119.5
C319—N307—Zn33119.4 (5)C381—C382—C383117.7 (17)
C319—N307—Zn43119.6 (6)C381—C382—H382121.2
C319—N307—Zn53121 (3)C383—C382—H382121.2
C323—N307—Zn33122.1 (5)N301—C301—H301119.5
C323—N307—C319118.4 (6)N301—C301—C302121.0 (13)
C323—N307—Zn43121.7 (5)C302—C301—H301119.5
C323—N307—Zn53117 (3)C375—C374—H374120.5
C337—N313—Zn44122.6 (7)C373—C374—C375119.0 (11)
C337—N313—Zn34123.5 (7)C373—C374—H374120.5
C341—N313—Zn44119.9 (7)C303—C302—C301121.3 (12)
C341—N313—C337117.5 (9)C303—C302—H302119.3
C341—N313—Zn34119.0 (7)C301—C302—H302119.3
C361—N321—C360114.1 (7)O2A—C14A—H14A109.5
C372—N324—Zn37116.7 (6)O2A—C14A—H14B109.5
C372—N324—Zn47127.8 (7)O2A—C14A—H14C109.5
C368—N324—Zn37124.9 (6)H14A—C14A—H14B109.5
C368—N324—C372118.3 (8)H14A—C14A—H14C109.5
C368—N324—Zn47113.8 (7)H14B—C14A—H14C109.5
C398—N332—C396114.5 (7)O1A—C13A—C5A113.9 (8)
C312—N305—Zn32124.5 (8)O1A—C13A—H13A108.8
C312—N305—C311118.7 (8)O1A—C13A—H13B108.8
C312—N305—Zn42117.2 (9)C5A—C13A—H13A108.8
C312—N305—Zn52140.9 (9)C5A—C13A—H13B108.8
C311—N305—Zn32116.5 (7)H13A—C13A—H13B107.7
C311—N305—Zn42123.9 (8)C388—C387—H387119.9
C311—N305—Zn52100.4 (8)C386—C387—C388120.2 (13)
C362—N322—C361115.7 (7)C386—C387—H387119.9
C355—N319—Zn35120.4 (6)N330—C386—C387122.4 (12)
C355—N319—Zn45124.7 (7)N330—C386—H386118.8
C359—N319—Zn35122.3 (6)C387—C386—H386118.8
C359—N319—C355117.2 (7)N306—Zn43—N30799.6 (4)
C359—N319—Zn45117.8 (7)N306—Zn43—I405109.8 (5)
C396—N333—C397114.1 (7)N306—Zn43—I406107.7 (4)
C308—N302—C306116.4 (7)N307—Zn43—I405108.1 (4)
C365—N323—Zn36122.4 (6)N307—Zn43—I406106.8 (5)
C365—N323—Zn46126.8 (8)I406—Zn43—I405122.4 (4)
C365—N323—Zn56122 (3)N311i—Zn42—I403105.0 (7)
C366—N323—Zn36120.4 (6)N311i—Zn42—I404105.8 (8)
C366—N323—C365116.5 (7)N305—Zn42—N311i98.7 (8)
C366—N323—Zn46116.7 (8)N305—Zn42—I403105.1 (6)
C366—N323—Zn56121 (3)N305—Zn42—I404111.0 (7)
C348—N317—Zn36vi121.4 (8)I403—Zn42—I404127.4 (9)
C348—N317—Zn46vi128.7 (9)N318—Zn45—I409107.0 (5)
C348—N317—Zn56vi132.4 (14)N318—Zn45—I410112.4 (7)
C347—N317—Zn36vi120.1 (7)N319—Zn45—N318101.8 (6)
C347—N317—C348117.7 (9)N319—Zn45—I40999.9 (6)
C347—N317—Zn46vi112.8 (9)N319—Zn45—I410109.6 (6)
C347—N317—Zn56vi104.9 (11)I410—Zn45—I409123.2 (6)
C398—N334—C397114.6 (7)N335iii—Zn41—N301102.5 (5)
C307—N303—C306115.4 (7)N335iii—Zn41—I402102.8 (5)
C379—N327—C378114.8 (9)N335iii—Zn41—I401113.2 (5)
C380—N328—C379115.4 (10)N301—Zn41—I402100.6 (5)
C351—C352—C344120.2 (9)N301—Zn41—I401109.8 (5)
C353—C352—C344122.0 (7)I401—Zn41—I402125.0 (5)
C353—C352—C351117.7 (8)N331—Zn48—N330103.5 (7)
Zn31vii—N335—Zn51vii34.7 (12)N331—Zn48—I415104.8 (7)
Zn31vii—N335—Zn61vii51.1 (17)N331—Zn48—I416107.8 (8)
C401—N335—Zn31vii127.2 (7)N330—Zn48—I415106.6 (8)
C401—N335—C402118.8 (9)N330—Zn48—I416109.4 (8)
C401—N335—Zn41vii117.3 (7)I416—Zn48—I415123.0 (9)
C401—N335—Zn51vii92.9 (14)N336—Zn49—N329iv99.4 (5)
C401—N335—Zn61vii76.3 (18)N336—Zn49—I418113.7 (6)
C402—N335—Zn31vii113.9 (7)N336—Zn49—I41799.2 (5)
C402—N335—Zn41vii123.9 (8)N329iv—Zn49—I418116.0 (7)
C402—N335—Zn51vii147.5 (14)N329iv—Zn49—I41798.5 (7)
C402—N335—Zn61vii163.8 (18)I418—Zn49—I417125.7 (5)
Zn41vii—N335—Zn61vii41.1 (16)N323—Zn46—I411105.8 (7)
Zn51vii—N335—Zn61vii16.7 (16)N323—Zn46—I41298.0 (7)
C378—N326—C380114.4 (9)N317ii—Zn46—N323105.3 (8)
N308—C326—C334117.3 (6)N317ii—Zn46—I411110.9 (8)
N310—C326—N308125.1 (6)N317ii—Zn46—I412108.6 (8)
N310—C326—C334117.4 (6)I412—Zn46—I411125.6 (8)
C395—N331—Zn38121.5 (7)N312—Zn34—N313102.0 (3)
C395—N331—Zn48126.0 (9)N312—Zn34—I308110.6 (3)
C391—N331—Zn38121.5 (7)N312—Zn34—I307108.5 (3)
C391—N331—C395116.9 (8)N313—Zn34—I308106.3 (3)
C391—N331—Zn48116.8 (9)N313—Zn34—I307107.3 (3)
C8A—O2A—C14A117.4 (11)I307—Zn34—I308120.52 (18)
N308—C324—C321117.1 (6)N311i—Zn52—N305102.6 (12)
N309—C324—N308126.3 (6)N311i—Zn52—I503121.6 (16)
N309—C324—C321116.5 (6)N311i—Zn52—I50494.1 (11)
N316—C343—C345115.4 (9)N305—Zn52—I503110.9 (15)
N315—C343—N316126.2 (8)N305—Zn52—I504101.6 (13)
N315—C343—C345118.4 (8)I503—Zn52—I504122.5 (12)
C320—C321—C324120.0 (6)N336—Zn59—N329iv91 (3)
C320—C321—C322118.8 (7)N336—Zn59—C383iv102 (3)
C322—C321—C324121.2 (7)N336—Zn59—I518115 (2)
C12A—O3A—C15A118.8 (11)N336—Zn59—I51998.2 (18)
C390—N330—Zn38125.4 (8)N329iv—Zn59—C383iv32.0 (11)
C390—N330—C386117.3 (9)N329iv—Zn59—I518134 (3)
C390—N330—Zn48120.7 (10)N329iv—Zn59—I51992.9 (14)
C386—N330—Zn38117.3 (7)I519—Zn59—I518118 (3)
C386—N330—Zn48121.9 (9)N306—Zn53—I505101 (4)
C333—C334—C326121.7 (6)N306—Zn53—I506123 (4)
C335—C334—C326120.8 (7)N307—Zn53—N30689 (4)
C335—C334—C333117.5 (7)N307—Zn53—I505100 (4)
C377—N325—Zn37123.6 (8)N307—Zn53—I506116 (4)
C377—N325—Zn47113.9 (9)I505—Zn53—I506121 (4)
C373—N325—Zn37118.4 (9)N335iii—Zn51—N30197.2 (17)
C373—N325—C377117.9 (11)N335iii—Zn51—C401iii30.9 (7)
C373—N325—Zn47128.2 (9)N335iii—Zn51—I501127 (2)
C349—C345—C343123.7 (8)N335iii—Zn51—I1787.0 (15)
C349—C345—C346118.6 (9)N301—Zn51—C401iii112.0 (17)
C346—C345—C343117.7 (10)N301—Zn51—I501127.2 (18)
C328—C327—C325121.0 (7)N301—Zn51—I1776.2 (14)
C328—C327—C331118.2 (7)C401iii—Zn51—I17116.4 (16)
C331—C327—C325120.7 (7)I501—Zn51—I17126.4 (17)
N320—C362—C370118.0 (7)N324—Zn47—I413115.2 (6)
N322—C362—N320125.1 (7)N324—Zn47—I414101.9 (6)
N322—C362—C370116.7 (7)N325—Zn47—N324102.5 (6)
C317—C316—C308121.9 (7)N325—Zn47—I413114.8 (7)
C317—C316—C315116.9 (8)N325—Zn47—I41498.9 (6)
C315—C316—C308121.2 (8)I413—Zn47—I414120.9 (6)
C316—C317—H317119.5N323—Zn56—N317ii114 (4)
C316—C317—C318120.9 (8)N323—Zn56—C36625.8 (14)
C318—C317—H317119.5N323—Zn56—I511118 (3)
C356—C357—C360121.6 (7)N323—Zn56—I512107 (3)
C356—C357—C358117.9 (7)N317ii—Zn56—C36688 (3)
C358—C357—C360120.5 (7)N317ii—Zn56—I511104 (3)
C340—C339—C342121.1 (8)N317ii—Zn56—I51296 (2)
C340—C339—C338117.6 (10)I511—Zn56—C366130 (2)
C338—C339—C342121.3 (8)I512—Zn56—C366111 (2)
C404—N336—Zn39124.5 (7)I512—Zn56—I511115 (3)
C404—N336—Zn49117.6 (7)N335iii—Zn61—N30177 (2)
C404—N336—Zn59109.1 (19)N335iii—Zn61—C401iii30.0 (9)
C408—N336—Zn39117.1 (8)N335iii—Zn61—I60272 (2)
C408—N336—C404117.2 (8)N301—Zn61—I60270.5 (19)
C408—N336—Zn49124.6 (7)C401iii—Zn61—N30198 (2)
C408—N336—Zn59127 (2)C401iii—Zn61—I60299 (2)
N316—C344—C352116.3 (8)I601—Zn61—N301137 (3)
N314—C344—N316125.8 (8)I601—Zn61—I602133 (3)
N314—C344—C352117.8 (7)O3A—C15A—H15A109.5
N310—C325—N309124.4 (6)O3A—C15A—H15B109.5
N310—C325—C327118.4 (6)O3A—C15A—H15C109.5
N309—C325—C327117.2 (6)H15A—C15A—H15B109.5
N304—C308—C316116.0 (8)H15A—C15A—H15C109.5
N302—C308—N304125.5 (7)H15B—C15A—H15C109.5
N302—C308—C316118.5 (7)C3B—C4B—C5B121 (2)
N304—C307—C309117.0 (8)C3B—C4B—C7B115 (3)
N303—C307—N304125.2 (8)C5B—C4B—C7B123 (2)
N303—C307—C309117.7 (7)C4B—C3B—H3B120.4
C305—N301—Zn31126.5 (9)C4B—C3B—C2B119 (2)
C305—N301—Zn41118.9 (9)C2B—C3B—H3B120.4
C305—N301—Zn51100.3 (14)C4B—C5B—C6B120 (2)
C305—N301—Zn6187.1 (17)C4B—C5B—C13B112 (3)
C301—N301—Zn31115.7 (10)C6B—C5B—C13B128 (3)
C301—N301—C305117.6 (11)C8B—O2B—C14B120 (4)
C301—N301—Zn41123.4 (9)C5B—C6B—H6B121.0
C301—N301—Zn51137.7 (14)C1B—C6B—C5B118 (2)
C301—N301—Zn61144.6 (17)C1B—C6B—H6B121.0
C371—C370—C362117.9 (7)C3B—C2B—H2B120.6
C369—C370—C362124.1 (8)C3B—C2B—C1B119 (2)
C369—C370—C371118.0 (8)C1B—C2B—H2B120.6
N311—C329—H329118.4C12B—C7B—C4B117 (2)
N311—C329—C328123.1 (8)C12B—C7B—C8B120.0
C328—C329—H329118.4C8B—C7B—C4B123 (2)
C405—C406—C398122.7 (8)C11B—C12B—C7B120.0
C405—C406—C407118.0 (8)O3B—C12B—C7B115 (3)
C407—C406—C398119.2 (8)O3B—C12B—C11B125 (3)
C334—C333—H333120.8C12B—C11B—H11B120.0
C332—C333—C334118.4 (7)C12B—C11B—C10B120.0
C332—C333—H333120.8C10B—C11B—H11B120.0
C321—C320—H320120.4C11B—C10B—H10B120.0
C321—C320—C319119.3 (7)C9B—C10B—C11B120.0
C319—C320—H320120.4C9B—C10B—H10B120.0
N321—C361—C363118.1 (7)C10B—C9B—H9B120.0
N322—C361—N321124.7 (7)C10B—C9B—C8B120.0
N322—C361—C363117.1 (7)C8B—C9B—H9B120.0
N315—C342—C339117.8 (8)O2B—C8B—C7B114 (3)
N314—C342—N315125.6 (9)O2B—C8B—C9B126 (3)
N314—C342—C339116.7 (7)C9B—C8B—C7B120.0
C352—C351—H351120.6C6B—C1B—C2B123 (2)
C350—C351—C352118.8 (10)C6B—C1B—H1B118.7
C350—C351—H351120.6C2B—C1B—H1B118.7
N306—C318—C317121.9 (9)C5B—C13B—H13C109.7
N306—C318—H318119.0C5B—C13B—H13D109.7
C317—C318—H318119.0H13C—C13B—H13D108.2
N312—C332—C333123.1 (7)O1B—C13B—C5B110 (2)
N312—C332—H332118.4O1B—C13B—H13C109.7
C333—C332—H332118.4O1B—C13B—H13D109.7
C13A—O1A—H1AA109.5C12B—O3B—C15B119 (3)
N320—C360—N321125.8 (7)C13B—O1B—H1BA109.5
N320—C360—C357118.8 (7)O2B—C14B—H14D109.5
N321—C360—C357115.4 (7)O2B—C14B—H14E109.5
C364—C363—C361123.4 (7)O2B—C14B—H14F109.5
C364—C363—C367118.4 (8)H14D—C14B—H14E109.5
C367—C363—C361118.2 (8)H14D—C14B—H14F109.5
N318—C350—C351123.8 (9)H14E—C14B—H14F109.5
N318—C350—H350118.1O3B—C15B—H15D109.5
C351—C350—H350118.1O3B—C15B—H15E109.5
C321—C322—H322120.4O3B—C15B—H15F109.5
C323—C322—C321119.2 (7)H15D—C15B—H15E109.5
C323—C322—H322120.4H15D—C15B—H15F109.5
C392—C393—C396121.1 (8)H15E—C15B—H15F109.5
C394—C393—C396122.2 (8)H2C—C809—H2D108.1
C394—C393—C392116.6 (9)C810—C809—H2C109.6
N333—C397—N334125.9 (7)C810—C809—H2D109.6
N333—C397—C399117.9 (7)C810—C809—C808110.2 (18)
N334—C397—C399116.1 (8)C808—C809—H2C109.6
N302—C306—N303123.3 (9)C808—C809—H2D109.6
N302—C306—C303119.6 (8)C809—C810—H3C109.5
N303—C306—C303117.1 (8)C809—C810—H3D109.5
C403—C399—C397120.0 (8)C809—C810—C811110.6 (16)
C400—C399—C397122.9 (9)H3C—C810—H3D108.1
C400—C399—C403117.1 (9)C811—C810—H3C109.5
N332—C398—C406117.0 (7)C811—C810—H3D109.5
N334—C398—N332125.6 (7)C810—C811—H7A109.7
N334—C398—C406117.5 (7)C810—C811—H7B109.7
C313—C309—C307122.6 (8)C810—C811—C812109.7 (16)
C313—C309—C310117.0 (9)H7A—C811—H7B108.2
C310—C309—C307120.2 (10)C812—C811—H7A109.7
C327—C328—C329119.0 (7)C812—C811—H7B109.7
C327—C328—H328120.5C811—C812—H8A109.7
C329—C328—H328120.5C811—C812—H8B109.7
N319—C355—H355118.9H8A—C812—H8B108.2
C356—C355—N319122.1 (8)C807—C812—C811110.0 (17)
C356—C355—H355118.9C807—C812—H8A109.7
N319—C359—H359117.8C807—C812—H8B109.7
N319—C359—C358124.3 (8)C812—C807—H9C109.5
C358—C359—H359117.8C812—C807—H9D109.5
N328—C380—N326124.8 (9)C812—C807—C808110.6 (18)
N328—C380—C388117.4 (10)H9C—C807—H9D108.1
N326—C380—C388117.6 (8)C808—C807—H9C109.5
N307—C319—C320121.2 (8)C808—C807—H9D109.5
N307—C319—H319119.4C809—C808—C807110.3 (17)
C320—C319—H319119.4C809—C808—H10C109.6
N332—C396—C393115.1 (7)C809—C808—H10D109.6
N333—C396—N332125.2 (8)C807—C808—H10C109.6
N333—C396—C393119.8 (8)C807—C808—H10D109.6
N312—C336—H336118.7H10C—C808—H10D108.1
N312—C336—C335122.6 (8)H11C—C829—H11D108.2
C335—C336—H336118.7C828—C829—H11C109.7
C363—C364—H364120.7C828—C829—H11D109.7
C363—C364—C365118.7 (7)C828—C829—C830109.9 (17)
C365—C364—H364120.7C830—C829—H11C109.7
N327—C379—N328124.7 (9)C830—C829—H11D109.7
N327—C379—C381117.8 (10)C829—C828—H15G109.6
N328—C379—C381117.4 (11)C829—C828—H15H109.6
C406—C405—H405120.2H15G—C828—H15H108.1
C406—C405—C404119.7 (8)C827—C828—C829110.2 (16)
C404—C405—H405120.2C827—C828—H15G109.6
N307—C323—C322123.0 (7)C827—C828—H15H109.6
N307—C323—H323118.5C828—C827—H17A109.2
C322—C323—H323118.5C828—C827—H17B109.2
N317—C348—H348119.1C828—C827—C826112.2 (16)
N317—C348—C349121.8 (11)H17A—C827—H17B107.9
C349—C348—H348119.1C826—C827—H17A109.2
C357—C356—H356120.1C826—C827—H17B109.2
C355—C356—C357119.9 (8)C827—C826—H19A109.3
C355—C356—H356120.1C827—C826—H19B109.3
C334—C335—H335119.8C827—C826—C825111.8 (16)
C336—C335—C334120.4 (8)H19A—C826—H19B107.9
C336—C335—H335119.8C825—C826—H19A109.3
C370—C371—H371120.4C825—C826—H19B109.3
C372—C371—C370119.2 (9)C826—C825—H13E109.8
C372—C371—H371120.4C826—C825—H13F109.8
N305—C312—H312119.4C826—C825—C830109.5 (16)
N305—C312—C313121.3 (10)H13E—C825—H13F108.2
C313—C312—H312119.4C830—C825—H13E109.8
C345—C349—C348120.5 (9)C830—C825—H13F109.8
C345—C349—H349119.7C829—C830—H22A109.5
C348—C349—H349119.7C829—C830—H22B109.5
C389—C388—C380122.9 (9)C825—C830—C829110.9 (16)
C389—C388—C387116.2 (10)C825—C830—H22A109.5
C387—C388—C380120.8 (11)C825—C830—H22B109.5
C352—C353—H353120.3H22A—C830—H22B108.1
C352—C353—C354119.4 (9)H4A—C813—H4B108.2
C354—C353—H353120.3C818—C813—H4A109.7
C385—C381—C379121.3 (11)C818—C813—H4B109.7
C385—C381—C382118.5 (11)C814—C813—H4A109.7
C382—C381—C379120.1 (13)C814—C813—H4B109.7
Zn39viii—N329—Zn59viii37.4 (10)C814—C813—C818110 (2)
C383—N329—Zn39viii124.4 (11)C813—C818—H5A109.8
C383—N329—Zn49viii105.0 (11)C813—C818—H5B109.8
C383—N329—Zn59viii87.0 (13)C813—C818—C817109.3 (19)
C384—N329—Zn39viii116.3 (12)H5A—C818—H5B108.3
C384—N329—C383118.7 (12)C817—C818—H5A109.8
C384—N329—Zn49viii135.8 (13)C817—C818—H5B109.8
C384—N329—Zn59viii153.4 (17)C818—C817—H6C110.0
N327—C378—C375117.1 (9)C818—C817—H6D110.0
N326—C378—N327125.7 (11)C818—C817—C816108.5 (19)
N326—C378—C375117.2 (9)H6C—C817—H6D108.4
C357—C358—H358120.8C816—C817—H6C110.0
C359—C358—C357118.4 (8)C816—C817—H6D110.0
C359—C358—H358120.8C817—C816—H12A109.8
C393—C392—H392120.5C817—C816—H12B109.8
C391—C392—C393119.1 (9)C817—C816—C815109.2 (19)
C391—C392—H392120.5H12A—C816—H12B108.3
N318—C354—C353123.1 (10)C815—C816—H12A109.8
N318—C354—H354118.4C815—C816—H12B109.8
C353—C354—H354118.4C816—C815—H14G109.8
N324—C372—C371122.1 (9)C816—C815—H14H109.8
N324—C372—H372118.9H14G—C815—H14H108.2
C371—C372—H372118.9C814—C815—C816109.4 (19)
C376—C375—C378121.4 (10)C814—C815—H14G109.8
C376—C375—C374116.7 (12)C814—C815—H14H109.8
C374—C375—C378121.8 (10)C813—C814—C815110 (2)
C309—C313—C312121.3 (8)C813—C814—H16A109.7
C309—C313—H313119.3C813—C814—H16B109.7
C312—C313—H313119.3C815—C814—H16A109.7
C316—C315—H315120.1C815—C814—H16B109.7
C314—C315—C316119.8 (10)H16A—C814—H16B108.2
C314—C315—H315120.1H18A—C819—H18B107.8
C304—C303—C306122.9 (10)C824—C819—H18A109.0
C304—C303—C302115.1 (11)C824—C819—H18B109.0
C302—C303—C306122.0 (9)C824—C819—C820113 (2)
N306—C314—C315122.9 (9)C820—C819—H18A109.0
N306—C314—H314118.5C820—C819—H18B109.0
C315—C314—H314118.5C819—C824—H1CA109.0
N323—C365—C364123.3 (8)C819—C824—H1CB109.0
N323—C365—H365118.4C819—C824—C823113.1 (19)
C364—C365—H365118.4H1CA—C824—H1CB107.8
N331—C395—H395118.8C823—C824—H1CA109.0
N331—C395—C394122.4 (9)C823—C824—H1CB109.0
C394—C395—H395118.8C824—C823—H1DA109.2
N324—C368—H368118.7C824—C823—H1DB109.2
N324—C368—C369122.5 (8)C824—C823—C822112.1 (19)
C369—C368—H368118.7H1DA—C823—H1DB107.9
N336—C404—C405122.4 (9)C822—C823—H1DA109.2
N336—C404—H404118.8C822—C823—H1DB109.2
C405—C404—H404118.8C823—C822—H1EA109.4
C327—C331—H331120.6C823—C822—H1EB109.4
C330—C331—C327118.7 (8)H1EA—C822—H1EB108.0
C330—C331—H331120.6C821—C822—C823111.0 (19)
C393—C394—C395121.4 (9)C821—C822—H1EA109.4
C393—C394—H394119.3C821—C822—H1EB109.4
C395—C394—H394119.3C822—C821—H1FA109.5
C339—C340—H340120.5C822—C821—H1FB109.5
C339—C340—C341118.9 (9)C822—C821—C820110.8 (19)
C341—C340—H340120.5H1FA—C821—H1FB108.1
C370—C369—C368119.8 (8)C820—C821—H1FA109.5
C370—C369—H369120.1C820—C821—H1FB109.5
C368—C369—H369120.1C819—C820—C821112.8 (19)
N313—C337—H337118.5C819—C820—H1GA109.0
N313—C337—C338123.0 (9)C819—C820—H1GB109.0
C338—C337—H337118.5C821—C820—H1GA109.0
C8A—C7A—C4A121.3 (9)C821—C820—H1GB109.0
C8A—C7A—C12A118.2 (9)H1GA—C820—H1GB107.8
C12A—C7A—C4A120.5 (8)H1HA—C804—H1HB108.2
N311—C330—C331123.4 (8)C803—C804—H1HA109.8
N311—C330—H330118.3C803—C804—H1HB109.8
C331—C330—H330118.3C805—C804—H1HA109.8
C345—C346—H346121.9C805—C804—H1HB109.8
C345—C346—C347116.2 (12)C805—C804—C803110 (2)
C347—C346—H346121.9C804—C803—H1IA109.6
N335—C401—H401118.3C804—C803—H1IB109.6
N335—C401—C400123.4 (10)C804—C803—C802110.1 (17)
N335—C401—Zn51vii56.2 (11)H1IA—C803—H1IB108.2
N335—C401—Zn61vii73.7 (18)C802—C803—H1IA109.6
C400—C401—H401118.3C802—C803—H1IB109.6
C400—C401—Zn51vii174.3 (13)C803—C802—H1JA109.7
C400—C401—Zn61vii162.2 (19)C803—C802—H1JB109.7
Zn51vii—C401—H40162.4H1JA—C802—H1JB108.2
Zn51vii—C401—Zn61vii17.6 (14)C801—C802—C803110.0 (18)
Zn61vii—C401—H40144.9C801—C802—H1JA109.7
C339—C338—H338120.1C801—C802—H1JB109.7
C337—C338—C339119.8 (9)C802—C801—H1KA109.6
C337—C338—H338120.1C802—C801—H1KB109.6
C381—C385—H385120.3H1KA—C801—H1KB108.2
C381—C385—C384119.5 (14)C806—C801—C802110.1 (17)
C384—C385—H385120.3C806—C801—H1KA109.6
N323—C366—H366117.5C806—C801—H1KB109.6
N323—C366—C367125.0 (9)C801—C806—H1LA109.0
N323—C366—Zn5633.5 (18)C801—C806—H1LB109.0
C367—C366—H366117.5H1LA—C806—H1LB107.8
C367—C366—Zn56157.1 (17)C805—C806—C801113.0 (18)
Zn56—C366—H36684.6C805—C806—H1LA109.0
N313—C341—C340123.1 (9)C805—C806—H1LB109.0
N313—C341—H341118.5C804—C805—H1MA108.7
C340—C341—H341118.5C804—C805—H1MB108.7
C399—C403—H403119.5C806—C805—C804114.4 (18)
C399—C403—C402121.0 (10)C806—C805—H1MA108.7
C402—C403—H403119.5C806—C805—H1MB108.7
N330—C390—H390118.7H1MA—C805—H1MB107.6
Zn33—N306—C318—C317171.6 (6)C353—C352—C344—N3163.1 (11)
Zn33—N306—C314—C315173.3 (8)C353—C352—C344—N314174.3 (8)
Zn33—N307—C319—C320175.9 (8)C353—C352—C351—C3501.0 (12)
Zn33—N307—C323—C322177.7 (8)C381—C385—C384—N3290.7 (18)
Zn35—N318—C350—C351172.2 (6)N329—C383—C382—C3810 (2)
Zn35—N318—C354—C353173.5 (8)C378—N327—C379—N3281.0 (14)
Zn35—N319—C355—C356174.4 (8)C378—N327—C379—C381177.3 (9)
Zn35—N319—C359—C358174.4 (9)C378—N326—C380—N3281.4 (15)
Zn44—N312—C332—C333178.9 (8)C378—N326—C380—C388177.0 (9)
Zn44—N312—C336—C335178.6 (9)C378—C375—C376—C377178.4 (14)
Zn44—N313—C337—C338175.7 (9)C378—C375—C374—C373177.9 (14)
Zn44—N313—C341—C340178.2 (9)C358—C357—C360—N3201.7 (14)
Zn32v—N311—C329—C328175.5 (8)C358—C357—C360—N321178.1 (9)
Zn32v—N311—C330—C331176.1 (10)C358—C357—C356—C3551.1 (16)
Zn32—N305—C312—C313176.5 (8)C392—C393—C396—N332178.6 (10)
Zn32—N305—C311—C310179.2 (13)C392—C393—C396—N3332.7 (15)
Zn36—N323—C365—C364168.7 (9)C392—C393—C394—C3952.3 (17)
Zn36—N323—C366—C367171.9 (13)C354—N318—C350—C3514.7 (13)
Zn36vi—N317—C348—C349170.6 (6)C372—N324—C368—C3691.2 (16)
Zn36vi—N317—C347—C346172.1 (11)C375—C376—C377—N3250 (3)
Zn38—N331—C395—C394177.2 (9)C313—C309—C310—C3111 (2)
Zn38—N331—C391—C392178.3 (10)C315—C316—C317—C3181.3 (12)
Zn38—N330—C390—C389178.9 (9)C315—C316—C308—N304164.4 (8)
Zn38—N330—C386—C387177.5 (17)C315—C316—C308—N30216.4 (11)
Zn37—N324—C372—C371179.0 (9)C303—C304—C305—N3013 (3)
Zn37—N324—C368—C369179.7 (8)C314—N306—C318—C3171.0 (12)
Zn37—N325—C377—C376173.9 (13)C365—N323—C366—C3671 (2)
Zn37—N325—C373—C374174.7 (13)C365—N323—C366—Zn56169 (2)
Zn31vii—N335—C401—C400178.4 (9)C365—N323—Zn56—N317ii167.4 (11)
Zn31vii—N335—C402—C403180 (100)C365—N323—Zn56—C366169 (2)
Zn31—N301—C305—C304172.4 (14)C365—N323—Zn56—I51144 (4)
Zn31—N301—C301—C302175.1 (15)C365—N323—Zn56—I51287 (2)
Zn39—N336—C404—C405164.0 (9)C395—N331—C391—C3920.4 (19)
Zn39—N336—C408—C407166.3 (15)C368—N324—C372—C3711.9 (17)
Zn39viii—N329—C383—C382171.7 (11)C404—N336—C408—C4072 (3)
Zn39viii—N329—C384—C385172.0 (9)C331—C327—C325—N3107.6 (15)
N308—C326—C334—C33313.7 (13)C331—C327—C325—N309173.0 (10)
N308—C326—C334—C335164.3 (9)C331—C327—C328—C3290.7 (15)
N308—C324—C321—C320174.7 (9)C394—C393—C396—N3320.5 (15)
N308—C324—C321—C3224.6 (13)C394—C393—C396—N333178.2 (10)
N316—C343—C345—C3491.5 (11)C394—C393—C392—C3911.3 (18)
N316—C343—C345—C346178.7 (9)C340—C339—C342—N315158.8 (9)
N310—C326—C334—C333171.0 (8)C340—C339—C342—N31421.0 (12)
N310—C326—C334—C33511.0 (13)C340—C339—C338—C3370.4 (16)
N309—C324—C321—C3202.1 (13)C369—C370—C371—C3720.2 (16)
N309—C324—C321—C322178.5 (8)C337—N313—C341—C3401.9 (16)
N304—C307—C309—C31323.6 (12)C7A—C8A—C9A—C10A4 (2)
N304—C307—C309—C310151.4 (11)C7A—C4A—C5A—C6A178.1 (7)
N315—C343—C345—C349178.5 (8)C7A—C4A—C5A—C13A0.8 (10)
N315—C343—C345—C3461.7 (12)C7A—C12A—C11A—C10A0 (2)
N320—C362—C370—C371173.2 (9)C330—N311—C329—C3281.0 (16)
N320—C362—C370—C3698.5 (15)C346—C345—C349—C3483.5 (13)
N312—C336—C335—C3340.8 (18)C401—N335—C402—C4032.7 (18)
N311—C329—C328—C3271.2 (16)C338—C339—C342—N31523.1 (12)
N313—C337—C338—C3393.3 (17)C338—C339—C342—N314157.1 (8)
N321—C361—C363—C36410.2 (16)C338—C339—C340—C3412.7 (16)
N321—C361—C363—C367167.3 (11)C385—C381—C382—C3831 (2)
N324—C368—C369—C3700.1 (17)C366—N323—C365—C3641.8 (18)
N305—C312—C313—C3090.7 (16)C366—N323—Zn56—N317ii1 (3)
N305—C311—C310—C3093 (2)C366—N323—Zn56—I511124 (3)
N322—C362—C370—C37110.4 (13)C366—N323—Zn56—I512104 (3)
N322—C362—C370—C369167.9 (10)C341—N313—C337—C3384.4 (16)
N322—C361—C363—C364172.0 (10)C403—C399—C400—C4012.3 (17)
N322—C361—C363—C36710.5 (16)C390—N330—C386—C3874 (3)
N319—C355—C356—C3571.9 (17)C389—C388—C387—C3861 (3)
N319—C359—C358—C3571.7 (18)C400—C399—C403—C4020.7 (18)
N333—C397—C399—C403177.7 (10)C402—N335—C401—C4001.0 (18)
N333—C397—C399—C4004.3 (15)C402—N335—C401—Zn51vii172.2 (15)
N302—C306—C303—C30416.8 (16)C402—N335—C401—Zn61vii173.6 (18)
N302—C306—C303—C302163.2 (12)C367—C363—C364—C3652.3 (17)
N323—C366—C367—C3635 (3)C407—C406—C398—N332176.6 (11)
N317—C348—C349—C3451.5 (13)C407—C406—C398—N3341.7 (16)
N334—C397—C399—C4036.1 (14)C407—C406—C405—C4041.7 (17)
N334—C397—C399—C400171.9 (10)C391—N331—C395—C3940.6 (17)
N303—C307—C309—C313157.0 (9)C8A—C7A—C4A—C3A72.5 (12)
N303—C307—C309—C31028.0 (14)C8A—C7A—C4A—C5A109.4 (10)
N303—C306—C303—C304163.5 (12)C8A—C7A—C12A—O3A179.7 (11)
N303—C306—C303—C30216.6 (16)C8A—C7A—C12A—C11A0.1 (19)
N327—C379—C381—C385164.1 (10)C8A—C9A—C10A—C11A4 (2)
N327—C379—C381—C38218.4 (15)C347—N317—C348—C3490.6 (14)
N327—C378—C375—C37616.0 (18)C1A—C2A—C3A—C4A0.0
N327—C378—C375—C374164.1 (12)C2A—C1A—C6A—C5A0.0
N328—C380—C388—C38915.5 (16)C2A—C3A—C4A—C7A178.2 (7)
N328—C380—C388—C387160.3 (14)C2A—C3A—C4A—C5A0.0
N328—C379—C381—C38512.5 (14)C3A—C4A—C5A—C6A0.0
N328—C379—C381—C382165.1 (11)C3A—C4A—C5A—C13A178.9 (10)
C352—C351—C350—N3182.6 (12)C4A—C7A—C8A—O2A2.2 (16)
C352—C353—C354—N3180.2 (16)C4A—C7A—C8A—C9A179.5 (11)
N335—C401—C400—C3991.6 (19)C4A—C7A—C12A—O3A2.0 (17)
N326—C380—C388—C389168.5 (11)C4A—C7A—C12A—C11A177.6 (11)
N326—C380—C388—C38715.7 (19)C4A—C5A—C6A—C1A0.0
N326—C378—C375—C376164.6 (12)C4A—C5A—C13A—O1A160.1 (9)
N326—C378—C375—C37415.2 (18)C6A—C1A—C2A—C3A0.0
C326—N308—C324—N3090.1 (12)C6A—C5A—C13A—O1A21.0 (16)
C326—N308—C324—C321176.4 (7)C12A—C7A—C8A—O2A179.8 (11)
C326—N310—C325—N3091.3 (13)C12A—C7A—C8A—C9A1.8 (19)
C326—N310—C325—C327179.4 (8)C12A—C7A—C4A—C3A105.1 (11)
C326—C334—C333—C332176.9 (8)C12A—C7A—C4A—C5A73.0 (12)
C326—C334—C335—C336176.6 (10)C12A—C11A—C10A—C9A3 (2)
N331—C395—C394—C3932.0 (19)C304—C303—C302—C3010 (2)
O2A—C8A—C9A—C10A177.7 (13)C383—N329—C384—C3850.5 (19)
C324—N308—C326—N3102.4 (12)C376—C375—C374—C3732 (2)
C324—N308—C326—C334172.5 (7)C305—N301—C301—C3021 (3)
C324—N309—C325—N3103.3 (13)C377—N325—C373—C3741 (2)
C324—N309—C325—C327177.4 (8)C373—N325—C377—C3761 (2)
C324—C321—C320—C319177.2 (9)C311—N305—C312—C3133.4 (16)
C324—C321—C322—C323178.9 (9)C384—N329—C383—C3821 (2)
C343—N316—C344—N3140.1 (10)C384—N329—C383—Zn59viii173 (2)
C343—N316—C344—C352177.3 (6)C408—N336—C404—C4053 (2)
C343—N315—C342—N3141.2 (11)C310—C309—C313—C3122.7 (16)
C343—N315—C342—C339179.0 (7)C382—C381—C385—C3841.4 (17)
C343—C345—C349—C348176.2 (8)C301—N301—C305—C3041 (3)
C343—C345—C346—C347175.2 (10)C374—C375—C376—C3772 (2)
C321—C320—C319—N3072.4 (17)C302—C303—C304—C3052 (2)
C321—C322—C323—N3071.2 (16)C14A—O2A—C8A—C7A174.5 (11)
O3A—C12A—C11A—C10A179.3 (13)C14A—O2A—C8A—C9A3.8 (18)
N330—C390—C389—C3880 (2)C13A—C5A—C6A—C1A178.9 (10)
C334—C333—C332—N3120.0 (15)C387—C388—C389—C3902 (2)
N325—C373—C374—C3751 (3)C386—N330—C390—C3893 (2)
C345—C346—C347—N3174 (2)Zn43—N306—C318—C317172.7 (6)
C327—C331—C330—N3110 (2)Zn43—N306—C314—C315174.0 (8)
C362—N320—C360—N3214.6 (14)Zn43—N307—C319—C320173.4 (9)
C362—N320—C360—C357175.2 (8)Zn43—N307—C323—C322175.1 (9)
C362—N322—C361—N3212.2 (14)Zn42v—N311—C329—C328171.3 (8)
C362—N322—C361—C363175.5 (9)Zn42v—N311—C330—C331172.6 (11)
C362—C370—C371—C372178.6 (10)Zn42—N305—C312—C313178.3 (10)
C362—C370—C369—C368177.8 (10)Zn42—N305—C311—C310180.0 (14)
C316—C317—C318—N3060.4 (12)Zn45—N318—C350—C351170.2 (7)
C316—C315—C314—N3061.9 (15)Zn45—N318—C354—C353172.1 (9)
C317—C316—C308—N30412.9 (10)Zn45—N319—C355—C356168.6 (9)
C317—C316—C308—N302166.4 (7)Zn45—N319—C359—C358169.2 (10)
C317—C316—C315—C3142.4 (13)Zn41vii—N335—C401—C400178.1 (10)
C339—C340—C341—N3131.7 (18)Zn41vii—N335—C402—C403179.7 (10)
C344—N316—C343—N3151.1 (10)Zn41—N301—C305—C304179.3 (15)
C344—N316—C343—C345175.7 (6)Zn41—N301—C301—C302177.2 (14)
C344—N314—C342—N3152.2 (11)Zn48—N331—C395—C394174.0 (10)
C344—N314—C342—C339178.0 (6)Zn48—N331—C391—C392175.5 (12)
C344—C352—C351—C350178.5 (7)Zn48—N330—C390—C389178.2 (11)
C344—C352—C353—C354177.2 (8)Zn48—N330—C386—C387179.5 (17)
C325—N310—C326—N3081.8 (13)Zn49—N336—C404—C405174.4 (9)
C325—N310—C326—C334173.1 (8)Zn49—N336—C408—C407172.5 (15)
C325—N309—C324—N3082.5 (13)Zn49viii—N329—C383—C382173.9 (13)
C325—N309—C324—C321179.0 (8)Zn49viii—N329—C384—C385170.8 (9)
C325—C327—C328—C329178.0 (9)Zn46—N323—C365—C364179.7 (10)
C325—C327—C331—C330178.6 (11)Zn46—N323—C366—C367177.4 (15)
C308—N304—C307—N3033.9 (11)Zn46vi—N317—C348—C349169.4 (8)
C308—N304—C307—C309175.5 (7)Zn46vi—N317—C347—C346172.5 (12)
C308—N302—C306—N3031.6 (12)Zn34—N312—C332—C333179.5 (7)
C308—N302—C306—C303178.6 (8)Zn34—N312—C336—C335180 (100)
C308—C316—C317—C318176.1 (7)Zn34—N313—C337—C338176.4 (9)
C308—C316—C315—C314175.0 (8)Zn34—N313—C341—C340178.9 (9)
C307—N304—C308—N3024.3 (11)Zn52v—N311—C329—C328170.9 (11)
C307—N304—C308—C316174.9 (6)Zn52v—N311—C330—C331167.3 (13)
C307—N303—C306—N3022.0 (13)Zn52—N305—C312—C313177.2 (17)
C307—N303—C306—C303178.2 (8)Zn52—N305—C311—C310174.9 (17)
C307—C309—C313—C312177.8 (9)Zn59—N336—C404—C405156.5 (15)
C307—C309—C310—C311176.0 (12)Zn59—N336—C408—C407149.7 (17)
N301—C301—C302—C3031 (3)Zn59viii—N329—C383—C382174 (2)
C370—C371—C372—N3241.4 (18)Zn59viii—N329—C384—C385164 (4)
C329—N311—C330—C3310.3 (19)Zn53—N306—C318—C317173 (3)
C406—C405—C404—N3363.1 (18)Zn53—N306—C314—C315173 (3)
C406—C407—C408—N3360 (3)Zn53—N307—C319—C320158 (3)
C333—C334—C335—C3361.5 (16)Zn53—N307—C323—C322161 (3)
C320—C321—C322—C3230.4 (15)Zn51vii—N335—C401—C400173.2 (15)
C361—N321—C360—N3205.8 (14)Zn51vii—N335—C402—C403168 (2)
C361—N321—C360—C357173.9 (8)Zn51—N301—C305—C304162 (2)
C361—N322—C362—N3203.7 (14)Zn51—N301—C301—C302150 (2)
C361—N322—C362—C370172.5 (8)Zn47—N324—C372—C371178.1 (10)
C361—C363—C364—C365179.8 (10)Zn47—N324—C368—C369177.9 (9)
C361—C363—C367—C366177.4 (13)Zn47—N325—C377—C376179.1 (15)
C342—N315—C343—N3160.6 (11)Zn47—N325—C373—C374178.1 (13)
C342—N315—C343—C345176.2 (6)Zn56—N323—C365—C364171.1 (19)
C342—N314—C344—N3161.6 (10)Zn56—N323—C366—C367168 (2)
C342—N314—C344—C352178.8 (6)Zn56vi—N317—C348—C349151 (3)
C342—C339—C340—C341179.1 (9)Zn56vi—N317—C347—C346160 (2)
C342—C339—C338—C337178.6 (9)Zn56—C366—C367—C36322 (5)
C351—C352—C344—N316177.3 (7)Zn61vii—N335—C401—C400174.6 (19)
C351—C352—C344—N3145.2 (10)Zn61vii—N335—C402—C403160 (6)
C351—C352—C353—C3542.3 (13)Zn61—N301—C305—C304155 (2)
C318—N306—C314—C3150.2 (13)Zn61—N301—C301—C302129 (3)
C332—N312—C336—C3350.4 (16)Zn61vii—C401—C400—C399164 (5)
C360—N320—C362—N3220.5 (14)C15A—O3A—C12A—C7A175.4 (14)
C360—N320—C362—C370175.5 (8)C15A—O3A—C12A—C11A4 (2)
C360—N321—C361—N3222.2 (14)C4B—C3B—C2B—C1B0.3 (19)
C360—N321—C361—C363179.8 (9)C4B—C5B—C6B—C1B0 (3)
C360—C357—C356—C355178.1 (10)C4B—C5B—C13B—O1B142 (4)
C360—C357—C358—C359178.0 (10)C4B—C7B—C12B—C11B178 (2)
C363—C364—C365—N3231.2 (17)C4B—C7B—C12B—O3B2 (3)
C350—N318—C354—C3533.2 (14)C4B—C7B—C8B—O2B2 (3)
C322—C321—C320—C3192.1 (15)C4B—C7B—C8B—C9B178 (3)
C393—C392—C391—N3310 (2)C3B—C4B—C5B—C6B1 (3)
C397—N333—C396—N3322.2 (14)C3B—C4B—C5B—C13B178 (3)
C397—N333—C396—C393179.3 (9)C3B—C4B—C7B—C12B74 (2)
C397—N334—C398—N3323.3 (14)C3B—C4B—C7B—C8B107 (2)
C397—N334—C398—C406174.9 (8)C3B—C2B—C1B—C6B1 (3)
C397—C399—C403—C402177.4 (11)C5B—C4B—C3B—C2B1 (2)
C397—C399—C400—C401175.7 (10)C5B—C4B—C7B—C12B109 (2)
C306—N302—C308—N3041.8 (11)C5B—C4B—C7B—C8B70 (3)
C306—N302—C308—C316177.4 (7)C5B—C6B—C1B—C2B1 (3)
C306—N303—C307—N3040.9 (13)C6B—C5B—C13B—O1B39 (5)
C306—N303—C307—C309178.4 (8)C7B—C4B—C3B—C2B177 (2)
C306—C303—C304—C305178.4 (15)C7B—C4B—C5B—C6B177 (2)
C306—C303—C302—C301179.7 (15)C7B—C4B—C5B—C13B1 (3)
C399—C403—C402—N3352 (2)C7B—C12B—C11B—C10B0.0
C398—N332—C396—N3333.6 (14)C7B—C12B—O3B—C15B175 (5)
C398—N332—C396—C393177.9 (8)C12B—C7B—C8B—O2B179 (2)
C398—N334—C397—N3334.9 (14)C12B—C7B—C8B—C9B0.0
C398—N334—C397—C399170.9 (8)C12B—C11B—C10B—C9B0.0
C398—C406—C405—C404177.2 (10)C11B—C12B—O3B—C15B1 (6)
C398—C406—C407—C408178.5 (14)C11B—C10B—C9B—C8B0.0
C328—C327—C325—N310171.1 (9)C10B—C9B—C8B—O2B179 (3)
C328—C327—C325—N3098.3 (14)C10B—C9B—C8B—C7B0.0
C328—C327—C331—C3300.1 (18)C8B—C7B—C12B—C11B0.0
C355—N319—C359—C3584.6 (16)C8B—C7B—C12B—O3B176 (2)
C359—N319—C355—C3564.7 (16)C13B—C5B—C6B—C1B179 (3)
C380—N328—C379—N3272.0 (14)O3B—C12B—C11B—C10B176 (2)
C380—N328—C379—C381174.3 (9)C14B—O2B—C8B—C7B169 (3)
C380—N326—C378—N3274.9 (16)C14B—O2B—C8B—C9B10 (4)
C380—N326—C378—C375175.8 (9)C809—C810—C811—C81259 (3)
C380—C388—C389—C390178.5 (12)C810—C809—C808—C80757 (4)
C380—C388—C387—C386177.3 (17)C810—C811—C812—C80758 (3)
C319—N307—C323—C3221.0 (16)C811—C812—C807—C80858 (4)
C396—N332—C398—N3340.6 (14)C812—C807—C808—C80958 (4)
C396—N332—C398—C406178.8 (8)C808—C809—C810—C81158 (3)
C396—N333—C397—N3342.4 (14)C829—C828—C827—C82655 (3)
C396—N333—C397—C399173.4 (8)C828—C829—C830—C82560 (3)
C396—C393—C392—C391179.6 (11)C828—C827—C826—C82555 (3)
C396—C393—C394—C395178.6 (10)C827—C826—C825—C83055 (3)
C336—N312—C332—C3330.7 (15)C826—C825—C830—C82958 (3)
C364—C363—C367—C3665 (2)C830—C829—C828—C82757 (3)
C379—N327—C378—N3264.8 (15)C813—C818—C817—C81661 (4)
C379—N327—C378—C375175.9 (9)C818—C813—C814—C81559 (5)
C379—N328—C380—N3261.8 (15)C818—C817—C816—C81562 (4)
C379—N328—C380—C388173.8 (9)C817—C816—C815—C81461 (4)
C379—C381—C385—C384179.0 (10)C816—C815—C814—C81359 (4)
C379—C381—C382—C383178.6 (12)C814—C813—C818—C81760 (5)
C405—C406—C398—N3322.3 (15)C819—C824—C823—C82251 (5)
C405—C406—C398—N334179.4 (10)C824—C819—C820—C82151 (5)
C405—C406—C407—C4080 (2)C824—C823—C822—C82155 (5)
C323—N307—C319—C3200.8 (16)C823—C822—C821—C82056 (4)
C348—N317—C347—C3462.0 (19)C822—C821—C820—C81954 (5)
C356—C357—C360—N320179.1 (9)C820—C819—C824—C82349 (5)
C356—C357—C360—N3211.2 (14)C804—C803—C802—C80163 (4)
C356—C357—C358—C3591.3 (16)C803—C804—C805—C80652 (5)
C335—C334—C333—C3321.2 (14)C803—C802—C801—C80658 (4)
C371—C370—C369—C3680.5 (16)C802—C801—C806—C80551 (4)
C312—N305—C311—C3106 (2)C801—C806—C805—C80449 (5)
C349—C345—C346—C3474.5 (16)C805—C804—C803—C80258 (4)
C388—C387—C386—N3302 (3)
Symmetry codes: (i) x, y+2, z+1/2; (ii) x, y+1, z+1/2; (iii) x1/2, y+1/2, z1/2; (iv) x, y, z+1/2; (v) x, y+2, z1/2; (vi) x, y+1, z1/2; (vii) x+1/2, y+1/2, z+1/2; (viii) x, y, z1/2.
(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 = 4934.99Dx = 1.356 Mg m3
Monoclinic, C2/cCu Kα radiation, λ = 1.54184 Å
a = 78.8715 (10) ÅCell parameters from 39883 reflections
b = 14.9502 (1) Åθ = 2.1–74.1°
c = 41.6531 (4) ŵ = 19.31 mm1
β = 100.102 (1)°T = 100 K
V = 48353.6 (8) Å3Block, light yellow
Z = 80.21 × 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 HF32869 reflections with I > 2σ(I)
Varimax focusing mirrors monochromatorRint = 0.050
Detector resolution: 10 pixels mm-1θmax = 68.3°, θmin = 2.2°
profile data from ω–scansh = 9494
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 = 1718
Tmin = 0.076, Tmax = 0.327l = 5050
157610 measured reflections
Refinement top
Refinement on F2Primary atom site location: dual
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.094H-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 reflectionsΔρmax = 1.77 e Å3
1925 parametersΔρmin = 1.21 e Å3
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
xyzUiso*/UeqOcc. (<1)
I3020.58664 (3)0.00260 (5)0.26067 (3)0.0690 (5)0.922 (5)
I3080.44134 (3)0.53677 (11)0.65842 (4)0.0715 (7)0.820 (11)
I3090.45146 (9)1.3910 (6)0.7829 (2)0.0800 (14)0.5145
I3030.60175 (3)0.97455 (13)0.40910 (4)0.0634 (6)0.789 (12)
I3070.44129 (3)0.53337 (14)0.55283 (3)0.0784 (7)0.820 (11)
I3050.62122 (5)0.1020 (3)0.60015 (11)0.0702 (7)0.5494
I3040.60630 (3)0.89472 (10)0.51257 (4)0.0776 (8)0.789 (12)
I3100.39739 (7)1.4653 (4)0.73128 (15)0.0781 (11)0.5145
I3010.63475 (2)0.15942 (12)0.25617 (4)0.0895 (4)0.922 (5)
I3180.25372 (13)0.0212 (5)0.6042 (3)0.0886 (15)0.6091
I3060.56717 (7)0.0020 (3)0.56902 (13)0.0753 (8)0.5494
I3120.41984 (8)0.5074 (3)0.94419 (14)0.0904 (11)0.5678
I3170.30188 (7)0.1720 (7)0.5935 (2)0.0881 (15)0.6091
I3110.46641 (6)0.6705 (4)0.93130 (13)0.0918 (11)0.5678
I3130.27006 (2)0.99249 (7)0.74549 (4)0.0841 (6)0.798 (4)
I3140.27150 (2)0.92466 (9)0.84955 (4)0.0946 (5)0.798 (4)
Zn310.60348 (2)0.14845 (10)0.26163 (3)0.0611 (4)
Zn350.42149 (12)1.3555 (6)0.7523 (2)0.0670 (6)0.5145
Zn340.45271 (2)0.59455 (9)0.60913 (4)0.0648 (4)
Zn360.43610 (11)0.6530 (9)0.9419 (4)0.0693 (11)0.5678
I3150.28132 (5)0.1094 (2)0.94241 (6)0.1247 (12)0.658 (7)
Zn390.27116 (10)0.1635 (6)0.60373 (16)0.065 (3)0.6091
Zn330.58955 (7)0.1203 (4)0.57634 (15)0.057 (2)0.5494
Zn320.61479 (6)0.87685 (19)0.45695 (8)0.0582 (8)0.789 (12)
I3160.22751 (7)0.02463 (14)0.89721 (8)0.1418 (17)0.658 (7)
Zn370.28196 (3)0.90138 (12)0.79591 (7)0.0647 (6)0.798 (4)
Zn380.25124 (8)0.1374 (2)0.91226 (10)0.0868 (14)0.658 (7)
N3160.43656 (12)1.1889 (5)0.60245 (17)0.047 (2)
N3090.56723 (12)0.5148 (6)0.65270 (17)0.050 (2)
N3210.39706 (13)0.9780 (6)0.8321 (2)0.053 (2)
N3080.53967 (14)0.4632 (6)0.62733 (19)0.055 (2)
N3140.44266 (12)1.0587 (5)0.63409 (17)0.0454 (19)
N3150.44378 (12)1.0564 (5)0.57765 (18)0.048 (2)
N3100.54228 (14)0.5976 (5)0.65867 (18)0.053 (2)
N3030.60370 (13)0.4281 (6)0.39810 (19)0.052 (2)
N3230.42057 (14)0.7337 (6)0.9094 (2)0.059 (2)
N3180.42666 (15)1.2841 (5)0.71278 (19)0.061 (3)
N3020.59712 (14)0.2886 (6)0.41998 (19)0.056 (2)
N3190.41003 (16)1.2571 (6)0.7764 (2)0.061 (3)
N3280.26725 (13)0.3102 (6)0.7622 (2)0.057 (2)
N3130.45055 (14)0.7332 (6)0.6093 (2)0.060 (2)
N3170.43549 (16)1.2789 (6)0.48623 (19)0.067 (3)
N3060.58998 (16)0.1853 (6)0.5326 (2)0.068 (3)
N3010.60040 (14)0.2124 (6)0.3043 (2)0.059 (2)
N3110.58954 (14)0.7702 (6)0.72680 (19)0.056 (2)
N3120.47867 (14)0.5768 (6)0.6178 (2)0.062 (2)
N3040.60345 (13)0.4143 (6)0.4547 (2)0.056 (2)
N3260.27512 (14)0.4473 (6)0.7410 (2)0.062 (2)
N3200.36928 (14)1.0294 (6)0.8082 (2)0.056 (2)
N3070.57909 (17)0.2240 (7)0.6008 (2)0.066 (3)
N3270.27216 (13)0.4363 (6)0.7967 (2)0.056 (2)
N3330.22906 (15)0.4745 (7)0.4895 (2)0.067 (3)
N3050.61200 (15)0.7416 (6)0.4448 (2)0.067 (3)
C3450.43849 (16)1.1902 (6)0.5454 (2)0.051 (3)
C3440.43834 (14)1.1447 (6)0.6303 (2)0.043 (2)
C3600.38631 (16)1.0366 (7)0.8150 (2)0.052 (3)
C3270.56997 (15)0.6490 (7)0.6850 (2)0.050 (2)
N3220.37186 (14)0.8988 (6)0.8407 (2)0.062 (2)
C3240.55632 (17)0.4557 (7)0.6350 (2)0.051 (3)
N3340.20078 (17)0.5165 (7)0.4670 (3)0.073 (3)
C3250.55934 (16)0.5846 (7)0.6640 (2)0.050 (3)
N3310.25601 (16)0.2464 (8)0.5706 (2)0.072 (3)
C3260.53319 (16)0.5363 (7)0.6397 (2)0.053 (3)
C3520.43462 (15)1.1934 (6)0.6590 (2)0.049 (2)
C3430.43989 (15)1.1423 (6)0.5765 (2)0.046 (2)
N3320.20529 (15)0.3892 (7)0.5003 (3)0.071 (3)
N3360.14132 (16)0.3925 (8)0.4622 (3)0.074 (3)
C3610.38875 (15)0.9110 (7)0.8452 (2)0.052 (2)
C3340.51424 (17)0.5497 (7)0.6322 (2)0.056 (3)
C3420.44480 (14)1.0166 (6)0.6064 (2)0.046 (2)
N3300.27067 (15)0.2292 (7)0.6472 (2)0.069 (3)
C3570.39457 (16)1.1162 (7)0.8025 (2)0.051 (3)
C3480.43060 (17)1.3173 (7)0.5120 (2)0.057 (3)
H3480.4257111.3755290.5095590.069*
C3400.45096 (16)0.8710 (7)0.6373 (3)0.055 (3)
H3400.4521450.9016110.6575290.066*
C3310.56283 (16)0.7258 (7)0.6962 (2)0.055 (3)
H3310.5508880.7380080.6898190.066*
C3390.44740 (15)0.9180 (6)0.6076 (2)0.048 (2)
C3030.59965 (16)0.2968 (7)0.3633 (2)0.052 (3)
C3560.41136 (16)1.1377 (7)0.8143 (3)0.055 (3)
H3560.4177971.1035360.8314440.066*
C3060.60023 (16)0.3412 (7)0.3955 (2)0.054 (3)
C3210.56441 (17)0.3740 (7)0.6244 (2)0.054 (3)
N3250.28002 (15)0.7634 (7)0.7847 (3)0.071 (3)
C3160.59578 (17)0.2777 (7)0.4777 (2)0.057 (3)
C3300.57318 (17)0.7837 (7)0.7164 (2)0.055 (3)
H3300.5681370.8365740.7231540.066*
N3290.25290 (19)0.2059 (6)0.8686 (3)0.092 (4)
C3080.59920 (16)0.3290 (7)0.4493 (2)0.055 (3)
C3410.45269 (15)0.7798 (7)0.6362 (2)0.052 (3)
H3410.4556130.7485810.6562730.062*
C3790.26776 (16)0.3511 (7)0.7906 (3)0.055 (3)
C3190.58860 (19)0.2827 (8)0.6188 (3)0.064 (3)
H3190.6007060.2735450.6234740.077*
C3970.2177 (2)0.5299 (8)0.4718 (3)0.067 (3)
C3550.41883 (18)1.2078 (7)0.8015 (2)0.057 (3)
H3550.4304211.2229600.8101940.069*
C3630.39972 (17)0.8488 (7)0.8669 (3)0.058 (3)
C3090.60763 (16)0.5590 (7)0.4332 (2)0.054 (3)
C3070.60526 (16)0.4616 (7)0.4285 (3)0.055 (3)
C3620.36242 (17)0.9580 (8)0.8214 (3)0.060 (3)
C3530.42874 (18)1.2800 (7)0.6564 (2)0.062 (3)
H3530.4275831.3099400.6359770.074*
C3880.27131 (18)0.3164 (8)0.7065 (3)0.063 (3)
C3500.43309 (18)1.2008 (7)0.7153 (2)0.062 (3)
H3500.4353141.1736340.7362320.074*
C3370.44707 (18)0.7777 (7)0.5809 (3)0.065 (3)
H3370.4455520.7442230.5611820.078*
C3050.59618 (18)0.1679 (8)0.3306 (2)0.065 (3)
H3050.5931560.1064490.3281490.078*
N3240.30867 (16)0.9187 (7)0.8013 (3)0.084 (3)
C3650.42663 (19)0.7780 (9)0.8862 (3)0.069 (3)
H3650.4383250.7695600.8840710.083*
C3150.59334 (18)0.1867 (7)0.4769 (3)0.065 (3)
H3150.5937430.1537370.4575860.078*
C3510.43663 (17)1.1526 (6)0.6890 (2)0.056 (3)
H3510.4404001.0922860.6916220.067*
C3960.22208 (18)0.4081 (9)0.5038 (3)0.068 (3)
C3800.27140 (16)0.3620 (7)0.7380 (3)0.057 (3)
C3010.6036 (2)0.2988 (7)0.3083 (2)0.069 (4)
H3010.6060770.3319690.2901690.083*
C3200.58176 (19)0.3586 (8)0.6314 (3)0.064 (3)
H3200.5891240.3991800.6447800.077*
C3540.4245 (2)1.3240 (8)0.6829 (3)0.074 (4)
H3540.4199591.3829490.6803440.089*
C3290.59662 (18)0.6970 (8)0.7152 (3)0.067 (3)
H3290.6086200.6870140.7217780.080*
C3490.43233 (17)1.2763 (7)0.5422 (2)0.056 (3)
H3490.4293291.3070070.5603610.067*
C3810.26280 (17)0.2982 (7)0.8174 (3)0.060 (3)
C3380.4456 (2)0.8689 (7)0.5788 (3)0.068 (4)
H3380.4434390.8979880.5582360.082*
C3040.59610 (18)0.2059 (7)0.3593 (3)0.063 (3)
H3040.5936290.1713220.3771040.076*
C3780.27524 (16)0.4808 (7)0.7708 (3)0.058 (3)
C3640.41668 (19)0.8352 (8)0.8652 (3)0.067 (3)
H3640.4216390.8659440.8491570.080*
C3930.23399 (19)0.3508 (10)0.5262 (3)0.075 (4)
C3700.34395 (18)0.9461 (8)0.8142 (3)0.068 (3)
C3750.27762 (16)0.5791 (7)0.7750 (3)0.061 (3)
C3980.1952 (2)0.4446 (9)0.4812 (3)0.071 (3)
C3120.6133 (2)0.6828 (9)0.4698 (3)0.079 (4)
H3120.6160770.7042500.4915880.094*
C3330.50433 (19)0.5108 (10)0.6052 (3)0.075 (4)
H3330.5095420.4725410.5915900.090*
C3280.58730 (18)0.6371 (8)0.6947 (3)0.066 (3)
H3280.5928530.5870100.6870350.079*
C3900.2664 (2)0.1864 (9)0.6733 (3)0.077 (4)
H3900.2630430.1254250.6708510.092*
C3140.59028 (18)0.1436 (7)0.5049 (2)0.063 (3)
H3140.5883170.0809110.5039840.075*
C3020.60368 (19)0.3430 (8)0.3368 (3)0.067 (3)
H3020.6064420.4048620.3386200.080*
C3590.39377 (19)1.2368 (8)0.7655 (3)0.065 (3)
H3590.3875681.2708930.7480650.078*
C3850.25833 (18)0.2105 (8)0.8144 (3)0.066 (3)
H3850.2588380.1795480.7946930.079*
C4020.2218 (4)0.7308 (15)0.4211 (6)0.134 (9)
H4020.2148380.7613560.4035690.161*
C3100.60681 (19)0.6191 (7)0.4077 (3)0.067 (3)
H3100.6048100.5984560.3857840.080*
C3130.6108 (2)0.5918 (8)0.4644 (3)0.071 (4)
H3130.6111970.5522050.4823250.085*
C3360.48842 (19)0.6141 (9)0.6430 (3)0.073 (4)
H3360.4829130.6503180.6568840.088*
C3460.4433 (2)1.1506 (8)0.5184 (3)0.082 (5)
H3460.4476501.0912050.5199030.099*
C3990.2243 (2)0.6110 (10)0.4589 (3)0.080 (4)
C4060.1764 (2)0.4268 (10)0.4740 (3)0.081 (4)
C3320.4871 (2)0.5271 (10)0.5981 (3)0.074 (4)
H3320.4806930.5026990.5786750.089*
C3350.5058 (2)0.6047 (10)0.6509 (3)0.080 (4)
H3350.5120460.6358160.6690320.096*
C3910.2620 (2)0.3004 (10)0.5498 (4)0.079 (4)
H3910.2740380.3031110.5502650.095*
C3870.2758 (2)0.3613 (9)0.6800 (3)0.087 (5)
H3870.2790250.4224790.6815810.104*
C3890.2667 (2)0.2258 (8)0.7031 (3)0.072 (4)
H3890.2637610.1928210.7208460.087*
C3580.38545 (19)1.1691 (9)0.7783 (3)0.069 (3)
H3580.3735431.1586150.7706520.082*
C3840.25306 (19)0.1665 (8)0.8399 (3)0.073 (4)
H3840.2494110.1060150.8370450.088*
C3770.27944 (19)0.7299 (9)0.7548 (4)0.075 (4)
H3770.2797660.7695490.7371080.090*
C3920.2515 (2)0.3521 (11)0.5278 (3)0.084 (4)
H3920.2563530.3895300.5134140.101*
C3110.60895 (18)0.7101 (8)0.4143 (3)0.068 (3)
H3110.6082120.7510180.3966920.081*
C3740.2781 (2)0.6175 (9)0.8061 (4)0.087 (4)
H3740.2772890.5804590.8243100.104*
C3760.2784 (2)0.6376 (9)0.7489 (3)0.080 (4)
H3760.2781410.6149380.7275250.096*
C3730.2796 (2)0.7097 (9)0.8101 (4)0.094 (5)
H3730.2804230.7347420.8312460.113*
C3180.5899 (13)0.2765 (13)0.5313 (9)0.082 (16)0.57 (12)
H3180.5878910.3087980.5499000.099*0.57 (12)
C4000.2407 (3)0.6394 (10)0.4699 (3)0.097 (6)
H4000.2482190.6096080.4869050.117*
C3220.5542 (2)0.3112 (9)0.6062 (4)0.090 (5)
H3220.5420500.3171790.6019750.108*
C3860.2753 (2)0.3148 (9)0.6514 (3)0.085 (5)
H3860.2785030.3456600.6333930.102*
C4040.1510 (2)0.3532 (12)0.4867 (5)0.109 (6)
H4040.1459540.3158480.5008170.130*
C4080.1486 (2)0.4481 (13)0.4439 (5)0.108 (6)
H4080.1414630.4766760.4261520.130*
C3170.5925 (13)0.3229 (14)0.5051 (9)0.082 (16)0.57 (12)
H3170.5921740.3864220.5052540.099*0.57 (12)
C3470.4419 (2)1.1962 (8)0.4895 (3)0.089 (5)
H3470.4455111.1682150.4714020.107*
C3230.5623 (3)0.2379 (11)0.5939 (4)0.092 (5)
H3230.5553470.1966650.5800340.110*
C3680.3166 (2)0.9724 (12)0.7827 (6)0.129 (9)
H3680.3099340.9995900.7640130.155*
C4070.1656 (2)0.4667 (13)0.4488 (5)0.110 (6)
H4070.1700480.5073370.4348570.131*
C3720.3179 (3)0.8763 (14)0.8264 (5)0.123 (8)
H3720.3125100.8370400.8394630.148*
C3670.3932 (2)0.8051 (12)0.8929 (4)0.094 (5)
H3670.3816760.8144470.8958380.112*
C3690.3334 (2)0.9889 (12)0.7895 (5)0.116 (7)
H3690.3381381.0317600.7768210.139*
C3660.4038 (2)0.7502 (11)0.9130 (4)0.097 (5)
H3660.3994920.7218930.9303690.117*
C4830.2526 (9)0.2968 (13)0.8677 (10)0.086 (11)0.44 (6)
H4830.2476940.3285540.8835720.103*0.44 (6)
N3350.2368 (4)0.7602 (10)0.4306 (5)0.149 (11)
C4820.2592 (9)0.3434 (17)0.8447 (8)0.086 (11)0.44 (6)
H4820.2612950.4057650.8472020.103*0.44 (6)
C4030.2148 (3)0.6588 (12)0.4338 (5)0.118 (7)
H4030.2033080.6414240.4252280.141*
I4160.21244 (16)0.0545 (6)0.8699 (4)0.235 (8)0.342 (7)
Zn480.23893 (18)0.1337 (4)0.8986 (2)0.104 (4)0.342 (7)
I4150.2644 (2)0.0616 (7)0.93470 (14)0.259 (10)0.342 (7)
I4090.45162 (13)1.3841 (7)0.7875 (3)0.105 (3)0.4545
Zn450.42232 (14)1.3540 (7)0.7532 (3)0.0670 (6)0.4545
I4100.40115 (12)1.4794 (5)0.73400 (18)0.139 (5)0.4545
I4110.46546 (12)0.6504 (7)0.9355 (2)0.166 (4)0.4322
Zn460.43466 (15)0.6537 (12)0.9442 (6)0.0693 (11)0.4322
I4120.41645 (16)0.5143 (5)0.9445 (2)0.183 (5)0.4322
Zn470.28364 (14)0.8997 (7)0.7778 (3)0.091 (4)*0.202 (4)
I4130.27345 (8)0.9688 (5)0.72360 (18)0.102 (2)*0.202 (4)
I4140.27167 (10)0.9493 (6)0.8285 (2)0.120 (3)*0.202 (4)
O3A0.45888 (14)0.9292 (7)0.8073 (3)0.070 (3)0.7715
C1A0.4597 (2)0.6749 (8)0.7375 (4)0.070 (4)0.7715
H1A0.4577310.6130230.7331490.084*0.7715
O2A0.47757 (17)0.9713 (8)0.7081 (3)0.079 (3)0.7715
O1A0.50486 (15)0.7554 (8)0.8004 (3)0.078 (3)0.7715
H1AA0.5066860.7453740.8205520.118*0.7715
C12A0.4641 (2)0.9898 (8)0.7863 (4)0.064 (4)0.7715
C9A0.4757 (2)1.1017 (9)0.7419 (4)0.084 (6)0.7715
H9A0.4798081.1398280.7267080.101*0.7715
C6A0.4737 (2)0.7021 (8)0.7610 (3)0.071 (4)0.7715
H6A0.4811450.6582260.7724900.085*0.7715
C5A0.47692 (16)0.7917 (8)0.7678 (3)0.065 (4)0.7715
C14A0.4850 (3)1.0254 (14)0.6860 (5)0.092 (6)0.7715
H14A0.4857050.9910220.6662530.137*0.7715
H14B0.4965871.0440490.6963700.137*0.7715
H14C0.4778151.0784840.6801960.137*0.7715
C4A0.46555 (17)0.8555 (8)0.7504 (3)0.054 (3)0.7715
C8A0.4739 (2)1.0113 (8)0.7361 (4)0.068 (4)0.7715
C11A0.4661 (3)1.0803 (9)0.7924 (5)0.098 (7)0.7715
H11A0.4637751.1043130.8123030.118*0.7715
C15A0.4525 (4)0.9618 (17)0.8355 (6)0.127 (10)0.7715
H15A0.4423810.9994760.8285210.190*0.7715
H15B0.4615130.9971290.8491350.190*0.7715
H15C0.4493610.9110980.8481780.190*0.7715
C7A0.46819 (19)0.9539 (9)0.7580 (3)0.059 (3)0.7715
C2A0.44881 (18)0.7372 (8)0.7207 (3)0.063 (4)0.7715
H2A0.4392200.7186230.7050440.076*0.7715
C13A0.4917 (2)0.8207 (11)0.7929 (5)0.080 (5)0.7715
H13A0.4967900.8754690.7850930.096*0.7715
H13B0.4874290.8363380.8131400.096*0.7715
I5090.4622 (5)1.390 (3)0.7905 (11)0.080*0.0309
I5100.4103 (7)1.487 (4)0.7410 (16)0.080*0.0309
Zn550.4323 (6)1.363 (4)0.7586 (17)0.080*0.0309
Zn420.6162 (3)0.8803 (9)0.4456 (8)0.146 (11)0.211 (12)
I4030.60370 (18)0.9622 (8)0.3935 (8)0.140 (7)0.211 (12)
I4040.6056 (2)0.921 (2)0.4978 (10)0.226 (12)0.211 (12)
I4060.56322 (14)0.0106 (5)0.5642 (2)0.157 (5)0.4192
Zn430.58812 (14)0.1206 (6)0.57634 (19)0.106 (6)0.4192
I4050.61851 (11)0.0977 (7)0.6047 (2)0.135 (4)0.4192
I5060.5750 (6)0.001 (3)0.5779 (12)0.080*0.0314
Zn530.5922 (7)0.143 (4)0.583 (2)0.080*0.0314
I5050.6223 (6)0.121 (4)0.6141 (13)0.080*0.0314
I4020.5966 (3)0.0015 (9)0.2688 (4)0.080*0.078 (5)
I4010.63706 (18)0.1783 (13)0.2668 (5)0.080*0.078 (5)
C3710.3357 (2)0.8904 (14)0.8332 (5)0.112 (7)
H3710.3423680.8609360.8513730.134*
C3A0.45192 (16)0.8280 (8)0.7269 (3)0.051 (3)0.7715
H3A0.4446090.8713280.7148670.061*0.7715
C4010.2460 (3)0.7164 (12)0.4542 (6)0.132 (10)
H4010.2572970.7376760.4617130.159*
C4050.1689 (2)0.3655 (13)0.4924 (5)0.111 (7)
H4050.1759340.3318010.5088700.134*
I4070.4401 (2)0.5421 (10)0.5543 (4)0.247 (17)0.180 (11)
I4080.4380 (2)0.5497 (11)0.6560 (5)0.231 (15)0.180 (11)
C10A0.4713 (2)1.1356 (10)0.7699 (5)0.098 (7)0.7715
H10A0.4718951.1982160.7736870.118*0.7715
Zn490.27225 (18)0.1703 (9)0.6036 (3)0.073 (6)0.3558
I4180.2582 (2)0.0177 (9)0.6039 (5)0.110 (5)0.3558
I4170.30282 (16)0.1934 (13)0.5945 (4)0.108 (4)0.3558
I5180.2463 (5)0.021 (3)0.6067 (11)0.080*0.0351
I5170.2963 (5)0.145 (3)0.5955 (11)0.080*0.0351
Zn590.2647 (11)0.148 (7)0.604 (3)0.080*0.0351
C3950.2388 (2)0.2442 (16)0.5698 (5)0.138 (10)
H3950.2342520.2059030.5844970.166*
C3940.2278 (2)0.2952 (16)0.5488 (5)0.137 (10)
H3940.2157690.2933170.5492660.165*
C3830.2612 (7)0.2863 (19)0.8739 (6)0.086 (11)0.56 (6)
H3830.2641300.3087700.8955170.103*0.56 (6)
C3820.2653 (8)0.3341 (18)0.8486 (6)0.086 (11)0.56 (6)
H3820.2698260.3927500.8523420.103*0.56 (6)
C4170.5992 (12)0.317 (2)0.5083 (6)0.082 (16)0.43 (12)
H4170.6035510.3762270.5108870.099*0.43 (12)
C4180.5962 (12)0.271 (2)0.5343 (7)0.082 (16)0.43 (12)
H4180.5985790.2985920.5550800.099*0.43 (12)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
I3020.1263 (14)0.0355 (4)0.0488 (5)0.0068 (4)0.0258 (6)0.0052 (3)
I3080.1026 (11)0.0320 (7)0.0865 (12)0.0074 (6)0.0348 (7)0.0002 (6)
I3090.120 (3)0.065 (2)0.066 (3)0.027 (2)0.047 (2)0.0341 (16)
I3030.0822 (8)0.0357 (7)0.0712 (10)0.0000 (5)0.0104 (6)0.0076 (5)
I3070.1054 (14)0.0464 (8)0.0748 (12)0.0054 (7)0.0083 (7)0.0296 (6)
I3050.1098 (15)0.0653 (14)0.0437 (13)0.0223 (11)0.0364 (13)0.0194 (11)
I3040.1330 (13)0.0407 (8)0.0648 (11)0.0008 (6)0.0334 (7)0.0106 (6)
I3100.143 (3)0.0298 (16)0.075 (2)0.0193 (12)0.0563 (17)0.0146 (12)
I3010.0973 (8)0.1044 (10)0.0663 (8)0.0182 (6)0.0132 (6)0.0179 (7)
I3180.122 (3)0.0538 (15)0.097 (3)0.0046 (19)0.038 (2)0.0179 (14)
I3060.134 (2)0.0280 (10)0.0704 (14)0.0000 (13)0.0363 (13)0.0002 (9)
I3120.199 (3)0.0355 (15)0.0378 (16)0.0021 (16)0.0230 (15)0.0065 (10)
I3170.079 (2)0.107 (5)0.079 (2)0.0142 (16)0.0142 (15)0.025 (2)
I3110.0961 (19)0.130 (2)0.0484 (16)0.0205 (18)0.0090 (13)0.0325 (15)
I3130.0752 (7)0.0480 (6)0.1243 (13)0.0008 (5)0.0044 (7)0.0277 (6)
I3140.1245 (11)0.0605 (7)0.1082 (12)0.0002 (7)0.0461 (8)0.0202 (7)
Zn310.1067 (12)0.0437 (8)0.0339 (7)0.0136 (8)0.0148 (7)0.0019 (6)
Zn350.1438 (17)0.0309 (7)0.0383 (8)0.0072 (9)0.0492 (10)0.0056 (6)
Zn340.0908 (11)0.0283 (7)0.0732 (10)0.0008 (7)0.0082 (8)0.0068 (7)
Zn360.1413 (19)0.0434 (8)0.023 (2)0.0234 (12)0.0124 (15)0.0041 (9)
I3150.195 (3)0.1084 (17)0.0853 (13)0.0683 (18)0.0660 (15)0.0402 (12)
Zn390.086 (5)0.057 (5)0.050 (5)0.012 (4)0.007 (4)0.005 (3)
Zn330.106 (4)0.027 (4)0.046 (4)0.011 (3)0.036 (3)0.005 (3)
Zn320.0880 (19)0.0308 (12)0.0568 (14)0.0020 (11)0.0155 (11)0.0005 (9)
I3160.270 (4)0.0627 (11)0.123 (2)0.0493 (16)0.119 (3)0.0357 (12)
Zn370.0755 (13)0.0351 (10)0.0843 (17)0.0026 (8)0.0164 (11)0.0007 (9)
Zn380.166 (4)0.0447 (15)0.065 (2)0.013 (2)0.062 (2)0.0060 (15)
N3160.096 (6)0.026 (4)0.022 (3)0.002 (4)0.019 (4)0.000 (3)
N3090.092 (6)0.040 (4)0.020 (3)0.001 (4)0.020 (4)0.001 (3)
N3210.092 (7)0.037 (4)0.034 (4)0.003 (4)0.018 (4)0.006 (3)
N3080.095 (7)0.041 (5)0.029 (4)0.001 (5)0.015 (4)0.006 (3)
N3140.087 (6)0.029 (4)0.024 (3)0.006 (4)0.018 (4)0.003 (3)
N3150.092 (6)0.028 (4)0.027 (4)0.001 (4)0.022 (4)0.005 (3)
N3100.099 (7)0.036 (4)0.022 (4)0.006 (4)0.009 (4)0.001 (3)
N3030.090 (6)0.038 (4)0.032 (4)0.005 (4)0.019 (4)0.003 (3)
N3230.100 (8)0.040 (5)0.039 (5)0.000 (5)0.019 (5)0.004 (4)
N3180.136 (9)0.026 (4)0.031 (4)0.005 (5)0.038 (5)0.001 (3)
N3020.106 (7)0.033 (4)0.032 (4)0.013 (4)0.023 (4)0.014 (3)
N3190.120 (9)0.033 (4)0.037 (4)0.008 (5)0.035 (5)0.005 (4)
N3280.090 (7)0.038 (5)0.046 (5)0.003 (4)0.020 (4)0.008 (4)
N3130.103 (7)0.029 (4)0.046 (5)0.001 (4)0.008 (5)0.001 (4)
N3170.142 (9)0.035 (5)0.025 (4)0.015 (5)0.019 (5)0.003 (3)
N3060.141 (9)0.035 (5)0.036 (4)0.015 (5)0.034 (5)0.005 (4)
N3010.101 (7)0.040 (5)0.037 (4)0.014 (5)0.014 (4)0.007 (4)
N3110.095 (7)0.048 (5)0.027 (4)0.004 (5)0.015 (4)0.003 (4)
N3120.093 (7)0.033 (4)0.057 (6)0.006 (4)0.009 (5)0.001 (4)
N3040.099 (7)0.034 (4)0.038 (4)0.010 (4)0.018 (4)0.002 (4)
N3260.088 (7)0.039 (5)0.063 (6)0.005 (4)0.026 (5)0.015 (4)
N3200.087 (7)0.046 (5)0.034 (4)0.007 (5)0.008 (4)0.001 (4)
N3070.119 (9)0.049 (5)0.038 (5)0.008 (6)0.036 (5)0.005 (4)
N3270.087 (6)0.035 (4)0.047 (5)0.001 (4)0.018 (4)0.003 (4)
N3330.108 (8)0.059 (6)0.040 (5)0.001 (6)0.025 (5)0.012 (4)
N3050.110 (8)0.041 (5)0.051 (5)0.004 (5)0.019 (5)0.003 (4)
C3450.098 (8)0.027 (5)0.032 (5)0.006 (5)0.019 (5)0.003 (4)
C3440.081 (7)0.031 (5)0.020 (4)0.003 (4)0.015 (4)0.002 (3)
C3600.090 (8)0.038 (5)0.029 (5)0.007 (5)0.017 (5)0.005 (4)
C3270.085 (8)0.039 (5)0.031 (5)0.002 (5)0.020 (5)0.001 (4)
N3220.089 (7)0.048 (5)0.048 (5)0.009 (5)0.009 (5)0.010 (4)
C3240.095 (9)0.034 (5)0.027 (4)0.003 (5)0.017 (5)0.001 (4)
N3340.115 (10)0.054 (6)0.056 (6)0.004 (6)0.029 (6)0.007 (5)
C3250.095 (8)0.038 (5)0.019 (4)0.002 (5)0.013 (4)0.001 (4)
N3310.098 (8)0.071 (7)0.054 (6)0.008 (6)0.031 (5)0.013 (5)
C3260.093 (8)0.044 (6)0.024 (4)0.001 (5)0.016 (5)0.003 (4)
C3520.093 (8)0.030 (5)0.027 (4)0.003 (5)0.020 (4)0.001 (4)
C3430.095 (8)0.027 (4)0.021 (4)0.004 (4)0.022 (4)0.000 (3)
N3320.095 (8)0.058 (6)0.060 (6)0.007 (6)0.011 (5)0.018 (5)
N3360.101 (8)0.060 (6)0.064 (6)0.003 (6)0.017 (6)0.004 (5)
C3610.078 (7)0.042 (5)0.036 (5)0.007 (5)0.010 (5)0.005 (4)
C3340.095 (8)0.040 (5)0.034 (5)0.002 (5)0.018 (5)0.002 (4)
C3420.079 (7)0.032 (5)0.028 (4)0.000 (4)0.008 (4)0.002 (4)
N3300.106 (8)0.048 (6)0.054 (6)0.014 (5)0.022 (5)0.010 (4)
C3570.093 (8)0.038 (5)0.023 (4)0.004 (5)0.018 (5)0.005 (4)
C3480.112 (9)0.037 (5)0.022 (4)0.000 (5)0.013 (5)0.004 (4)
C3400.100 (8)0.028 (5)0.039 (5)0.002 (5)0.020 (5)0.001 (4)
C3310.088 (8)0.042 (5)0.039 (5)0.004 (5)0.025 (5)0.004 (4)
C3390.092 (7)0.030 (5)0.025 (4)0.000 (5)0.019 (4)0.006 (4)
C3030.093 (8)0.035 (5)0.029 (5)0.012 (5)0.014 (5)0.005 (4)
C3560.087 (8)0.040 (5)0.039 (5)0.004 (5)0.015 (5)0.000 (4)
C3060.094 (8)0.038 (5)0.030 (5)0.011 (5)0.016 (5)0.007 (4)
C3210.097 (9)0.037 (5)0.031 (5)0.001 (5)0.021 (5)0.002 (4)
N3250.089 (7)0.039 (5)0.085 (8)0.004 (5)0.015 (6)0.002 (5)
C3160.110 (9)0.033 (5)0.032 (5)0.017 (5)0.023 (5)0.002 (4)
C3300.097 (9)0.049 (6)0.026 (4)0.003 (6)0.030 (5)0.007 (4)
N3290.193 (14)0.033 (5)0.069 (7)0.009 (6)0.076 (8)0.002 (5)
C3080.097 (8)0.036 (5)0.035 (5)0.013 (5)0.021 (5)0.010 (4)
C3410.090 (8)0.031 (5)0.035 (5)0.001 (5)0.014 (5)0.004 (4)
C3790.091 (8)0.038 (5)0.041 (5)0.011 (5)0.023 (5)0.003 (4)
C3190.110 (10)0.049 (6)0.038 (5)0.014 (6)0.023 (6)0.003 (5)
C3970.109 (11)0.050 (7)0.048 (6)0.005 (7)0.029 (6)0.003 (5)
C3550.106 (9)0.034 (5)0.035 (5)0.002 (5)0.021 (5)0.009 (4)
C3630.097 (9)0.039 (6)0.038 (5)0.007 (5)0.012 (5)0.012 (4)
C3090.095 (8)0.032 (5)0.036 (5)0.007 (5)0.015 (5)0.003 (4)
C3070.089 (8)0.034 (5)0.044 (5)0.008 (5)0.018 (5)0.001 (4)
C3620.090 (8)0.048 (6)0.042 (6)0.007 (6)0.011 (5)0.005 (5)
C3530.131 (10)0.034 (5)0.029 (5)0.005 (6)0.036 (6)0.000 (4)
C3880.096 (9)0.043 (6)0.055 (6)0.010 (6)0.026 (6)0.011 (5)
C3500.121 (10)0.042 (6)0.026 (5)0.006 (6)0.026 (5)0.000 (4)
C3370.119 (10)0.039 (6)0.034 (5)0.007 (6)0.008 (6)0.010 (4)
C3050.116 (10)0.050 (6)0.031 (5)0.007 (6)0.015 (5)0.007 (5)
N3240.089 (8)0.047 (6)0.114 (10)0.012 (6)0.010 (7)0.001 (6)
C3650.100 (9)0.065 (8)0.049 (6)0.013 (7)0.032 (6)0.018 (6)
C3150.120 (10)0.040 (6)0.040 (6)0.007 (6)0.027 (6)0.006 (5)
C3510.117 (9)0.026 (5)0.027 (4)0.006 (5)0.018 (5)0.004 (4)
C3960.091 (9)0.061 (7)0.052 (7)0.008 (6)0.015 (6)0.018 (6)
C3800.084 (8)0.043 (6)0.049 (6)0.005 (5)0.025 (5)0.004 (5)
C3010.149 (12)0.036 (6)0.028 (5)0.011 (6)0.031 (6)0.007 (4)
C3200.112 (10)0.046 (6)0.034 (5)0.004 (6)0.013 (6)0.007 (5)
C3540.158 (13)0.035 (6)0.042 (6)0.007 (7)0.052 (7)0.008 (5)
C3290.085 (8)0.056 (7)0.056 (7)0.014 (6)0.001 (6)0.014 (6)
C3490.110 (9)0.033 (5)0.027 (4)0.000 (5)0.019 (5)0.002 (4)
C3810.096 (9)0.033 (5)0.055 (6)0.006 (5)0.021 (6)0.002 (5)
C3380.134 (11)0.034 (5)0.035 (5)0.009 (6)0.008 (6)0.001 (4)
C3040.119 (10)0.035 (5)0.036 (5)0.004 (6)0.013 (6)0.009 (4)
C3780.077 (7)0.037 (5)0.058 (7)0.003 (5)0.009 (5)0.006 (5)
C3640.110 (10)0.057 (7)0.039 (6)0.009 (7)0.030 (6)0.022 (5)
C3930.094 (10)0.069 (8)0.065 (8)0.001 (7)0.019 (7)0.029 (7)
C3700.095 (9)0.046 (6)0.059 (7)0.002 (6)0.004 (6)0.006 (5)
C3750.081 (8)0.034 (5)0.069 (7)0.000 (5)0.015 (6)0.007 (5)
C3980.105 (10)0.055 (7)0.055 (7)0.000 (7)0.019 (7)0.017 (6)
C3120.140 (13)0.051 (7)0.046 (6)0.004 (7)0.019 (7)0.003 (5)
C3330.095 (10)0.085 (10)0.047 (6)0.002 (8)0.014 (6)0.029 (6)
C3280.102 (10)0.053 (7)0.038 (5)0.019 (6)0.001 (6)0.010 (5)
C3900.122 (11)0.049 (7)0.063 (8)0.000 (7)0.026 (7)0.008 (6)
C3140.124 (10)0.036 (5)0.034 (5)0.006 (6)0.027 (6)0.008 (4)
C3020.128 (11)0.041 (6)0.035 (5)0.014 (6)0.026 (6)0.001 (4)
C3590.098 (10)0.056 (7)0.043 (6)0.007 (7)0.020 (6)0.016 (5)
C3850.107 (10)0.040 (6)0.057 (7)0.001 (6)0.030 (6)0.001 (5)
C4020.21 (3)0.090 (15)0.123 (18)0.001 (16)0.093 (19)0.046 (13)
C3100.125 (11)0.032 (5)0.045 (6)0.003 (6)0.020 (6)0.002 (4)
C3130.133 (12)0.046 (6)0.035 (5)0.010 (7)0.016 (6)0.001 (5)
C3360.093 (10)0.062 (8)0.066 (8)0.001 (7)0.020 (7)0.030 (6)
C3460.180 (15)0.034 (6)0.037 (6)0.011 (7)0.033 (7)0.001 (5)
C3990.128 (13)0.062 (8)0.061 (8)0.002 (8)0.043 (8)0.009 (6)
C4060.108 (11)0.071 (9)0.060 (8)0.005 (8)0.007 (7)0.023 (7)
C3320.102 (10)0.078 (9)0.044 (6)0.001 (7)0.017 (6)0.026 (6)
C3350.103 (11)0.078 (9)0.058 (7)0.010 (8)0.011 (7)0.035 (7)
C3910.088 (9)0.069 (9)0.085 (10)0.002 (7)0.029 (7)0.026 (7)
C3870.156 (15)0.047 (7)0.066 (8)0.009 (8)0.045 (9)0.000 (6)
C3890.132 (12)0.042 (6)0.045 (6)0.006 (7)0.022 (7)0.000 (5)
C3580.087 (9)0.057 (7)0.063 (7)0.008 (6)0.018 (6)0.018 (6)
C3840.113 (10)0.032 (6)0.083 (9)0.002 (6)0.041 (8)0.001 (6)
C3770.100 (10)0.048 (7)0.082 (9)0.002 (6)0.027 (8)0.013 (6)
C3920.097 (11)0.097 (11)0.062 (8)0.006 (8)0.024 (7)0.031 (8)
C3110.103 (10)0.048 (7)0.056 (7)0.006 (6)0.026 (6)0.012 (5)
C3740.136 (13)0.044 (7)0.085 (10)0.004 (8)0.032 (9)0.001 (7)
C3760.127 (12)0.051 (7)0.062 (8)0.004 (7)0.020 (8)0.012 (6)
C3730.153 (15)0.038 (7)0.091 (11)0.001 (8)0.022 (10)0.007 (7)
C3180.19 (5)0.030 (5)0.039 (6)0.021 (10)0.047 (14)0.004 (4)
C4000.186 (18)0.071 (9)0.050 (7)0.026 (11)0.061 (10)0.006 (7)
C3220.104 (11)0.054 (8)0.113 (12)0.009 (7)0.020 (9)0.038 (8)
C3860.158 (14)0.048 (7)0.061 (8)0.000 (8)0.050 (8)0.005 (6)
C4040.107 (13)0.083 (11)0.124 (15)0.009 (10)0.009 (11)0.034 (11)
C4080.097 (12)0.111 (14)0.106 (13)0.001 (10)0.011 (10)0.052 (11)
C3170.19 (5)0.030 (5)0.039 (6)0.021 (10)0.047 (14)0.004 (4)
C3470.202 (17)0.044 (7)0.032 (5)0.003 (8)0.049 (8)0.001 (5)
C3230.135 (15)0.076 (10)0.067 (9)0.008 (9)0.025 (9)0.044 (8)
C3680.078 (11)0.089 (12)0.20 (2)0.012 (9)0.027 (12)0.073 (14)
C4070.107 (13)0.113 (14)0.106 (13)0.001 (10)0.012 (10)0.070 (12)
C3720.112 (14)0.109 (15)0.131 (17)0.022 (11)0.026 (12)0.053 (13)
C3670.103 (11)0.108 (13)0.073 (9)0.008 (9)0.026 (8)0.044 (9)
C3690.097 (12)0.085 (12)0.153 (18)0.020 (9)0.012 (11)0.064 (12)
C3660.116 (12)0.094 (11)0.084 (10)0.003 (9)0.023 (9)0.066 (9)
C4830.17 (3)0.035 (6)0.063 (8)0.013 (12)0.043 (14)0.006 (6)
N3350.31 (3)0.049 (8)0.130 (15)0.000 (13)0.15 (2)0.013 (9)
C4820.17 (3)0.035 (6)0.063 (8)0.013 (12)0.043 (14)0.006 (6)
C4030.166 (18)0.080 (11)0.120 (15)0.026 (11)0.063 (13)0.059 (11)
I4160.297 (11)0.123 (5)0.354 (16)0.109 (7)0.249 (12)0.162 (8)
Zn480.207 (10)0.043 (3)0.089 (6)0.010 (5)0.102 (7)0.002 (3)
I4150.54 (2)0.180 (8)0.081 (3)0.248 (13)0.135 (7)0.077 (4)
I4090.184 (6)0.084 (4)0.069 (3)0.071 (3)0.087 (3)0.055 (3)
Zn450.1438 (17)0.0309 (7)0.0383 (8)0.0072 (9)0.0492 (10)0.0056 (6)
I4100.337 (13)0.036 (2)0.065 (3)0.046 (5)0.096 (5)0.021 (2)
I4110.207 (7)0.231 (8)0.052 (2)0.142 (6)0.002 (3)0.042 (4)
Zn460.1413 (19)0.0434 (8)0.023 (2)0.0234 (12)0.0124 (15)0.0041 (9)
I4120.462 (15)0.042 (3)0.041 (3)0.053 (5)0.035 (5)0.0001 (19)
O3A0.077 (7)0.055 (6)0.085 (8)0.000 (5)0.032 (6)0.023 (6)
C1A0.114 (12)0.037 (7)0.071 (10)0.007 (8)0.050 (9)0.011 (7)
O2A0.112 (9)0.062 (7)0.059 (6)0.017 (6)0.003 (6)0.030 (6)
O1A0.100 (8)0.076 (8)0.066 (7)0.022 (6)0.033 (6)0.039 (6)
C12A0.073 (9)0.036 (7)0.080 (10)0.002 (6)0.005 (8)0.012 (7)
C9A0.099 (12)0.045 (9)0.093 (12)0.017 (8)0.026 (10)0.031 (9)
C6A0.123 (13)0.035 (7)0.068 (9)0.018 (8)0.052 (9)0.017 (7)
C5A0.093 (10)0.038 (7)0.072 (9)0.005 (7)0.035 (8)0.012 (7)
C14A0.096 (13)0.090 (14)0.087 (13)0.016 (11)0.012 (10)0.047 (11)
C4A0.074 (8)0.041 (7)0.052 (7)0.002 (6)0.020 (6)0.001 (6)
C8A0.082 (10)0.041 (7)0.075 (10)0.005 (7)0.004 (8)0.014 (7)
C11A0.101 (13)0.054 (10)0.123 (16)0.009 (9)0.025 (12)0.043 (10)
C15A0.16 (2)0.106 (18)0.14 (2)0.030 (16)0.089 (17)0.073 (16)
C7A0.068 (8)0.036 (7)0.069 (9)0.006 (6)0.003 (7)0.003 (6)
C2A0.094 (10)0.051 (8)0.056 (8)0.014 (7)0.041 (7)0.014 (7)
C13A0.093 (12)0.052 (9)0.091 (12)0.019 (8)0.004 (10)0.000 (9)
Zn420.132 (14)0.074 (11)0.23 (3)0.025 (10)0.023 (18)0.046 (14)
I4030.120 (6)0.052 (4)0.23 (2)0.006 (4)0.025 (9)0.027 (7)
I4040.160 (9)0.188 (16)0.34 (3)0.010 (10)0.059 (14)0.155 (19)
I4060.281 (11)0.067 (4)0.148 (7)0.033 (5)0.110 (7)0.050 (4)
Zn430.256 (14)0.047 (7)0.030 (5)0.025 (7)0.070 (6)0.012 (4)
I4050.244 (8)0.110 (4)0.074 (3)0.088 (5)0.090 (3)0.051 (2)
C3710.083 (10)0.134 (16)0.112 (14)0.031 (10)0.003 (9)0.058 (12)
C3A0.077 (8)0.048 (7)0.038 (6)0.007 (6)0.037 (6)0.002 (5)
C4010.23 (2)0.067 (11)0.133 (17)0.070 (14)0.115 (18)0.045 (12)
C4050.108 (13)0.105 (14)0.115 (14)0.002 (10)0.005 (10)0.064 (12)
I4070.145 (11)0.096 (8)0.44 (4)0.046 (8)0.102 (14)0.166 (16)
I4080.114 (8)0.101 (9)0.48 (4)0.008 (6)0.064 (11)0.141 (16)
C10A0.092 (12)0.038 (9)0.143 (18)0.002 (8)0.034 (12)0.010 (10)
Zn490.123 (13)0.051 (7)0.052 (9)0.012 (7)0.034 (7)0.009 (5)
I4180.196 (14)0.055 (3)0.097 (5)0.001 (5)0.075 (8)0.008 (3)
I4170.133 (6)0.099 (7)0.098 (5)0.021 (4)0.040 (4)0.010 (4)
C3950.100 (13)0.17 (2)0.147 (18)0.011 (13)0.023 (12)0.111 (17)
C3940.090 (11)0.17 (2)0.158 (19)0.022 (12)0.030 (11)0.122 (17)
C3830.17 (3)0.035 (6)0.063 (8)0.013 (12)0.043 (14)0.006 (6)
C3820.17 (3)0.035 (6)0.063 (8)0.013 (12)0.043 (14)0.006 (6)
C4170.19 (5)0.030 (5)0.039 (6)0.021 (10)0.047 (14)0.004 (4)
C4180.19 (5)0.030 (5)0.039 (6)0.021 (10)0.047 (14)0.004 (4)
Geometric parameters (Å, º) top
I302—Zn312.550 (2)C388—C3801.474 (16)
I308—Zn342.532 (2)C388—C3871.390 (17)
I309—Zn352.537 (9)C388—C3891.405 (17)
I303—Zn322.539 (3)C350—H3500.9500
I307—Zn342.531 (2)C350—C3511.379 (13)
I305—Zn332.536 (6)C337—H3370.9500
I304—Zn322.536 (3)C337—C3381.369 (15)
I310—Zn352.547 (9)C305—H3050.9500
I301—Zn312.522 (2)C305—C3041.324 (16)
I318—Zn392.536 (8)N324—C3681.34 (2)
I306—Zn332.523 (6)N324—C3721.32 (2)
I312—Zn362.536 (9)N324—Zn472.064 (16)
I317—Zn392.536 (7)C365—H3650.9500
I311—Zn362.520 (9)C365—C3641.368 (17)
I313—Zn372.541 (3)C315—H3150.9500
I314—Zn372.538 (3)C315—C3141.388 (15)
Zn31—N3012.069 (9)C351—H3510.9500
Zn31—N311i2.058 (9)C396—C3931.478 (18)
Zn31—I4022.338 (12)C301—H3010.9500
Zn31—I4012.657 (13)C301—C3021.360 (15)
Zn35—N3182.063 (12)C320—H3200.9500
Zn35—N3192.074 (13)C354—H3540.9500
Zn34—N3132.080 (9)C329—H3290.9500
Zn34—N3122.033 (11)C329—C3281.362 (17)
Zn34—I4072.456 (14)C349—H3490.9500
Zn34—I4082.531 (14)C381—C3851.358 (16)
Zn36—N3232.051 (13)C381—C4821.39 (2)
Zn36—N317ii2.12 (2)C381—C3821.39 (2)
I315—Zn382.517 (6)C338—H3380.9500
Zn39—N3312.071 (13)C304—H3040.9500
Zn39—N3302.068 (12)C378—C3751.487 (15)
Zn33—N3062.070 (10)C364—H3640.9500
Zn33—N3072.101 (11)C393—C3921.37 (2)
Zn32—N3052.087 (10)C393—C3941.41 (2)
Zn32—N336iii2.078 (13)C370—C3691.36 (2)
I316—Zn382.515 (6)C370—C3711.39 (2)
Zn37—N3252.114 (10)C375—C3741.41 (2)
Zn37—N3242.095 (12)C375—C3761.407 (17)
Zn38—N3292.113 (10)C398—C4061.48 (2)
Zn38—N335iv2.130 (18)C312—H3120.9500
N316—C3441.320 (11)C312—C3131.388 (18)
N316—C3431.349 (11)C333—H3330.9500
N309—C3241.357 (14)C333—C3321.36 (2)
N309—C3251.341 (13)C328—H3280.9500
N321—C3601.335 (14)C390—H3900.9500
N321—C3611.361 (13)C390—C3891.369 (18)
N308—C3241.301 (15)C314—H3140.9500
N308—C3261.347 (14)C302—H3020.9500
N314—C3441.333 (12)C359—H3590.9500
N314—C3421.352 (12)C359—C3581.364 (18)
N315—C3431.319 (12)C385—H3850.9500
N315—C3421.326 (12)C385—C3841.374 (17)
N310—C3251.339 (15)C402—H4020.9500
N310—C3261.334 (14)C402—N3351.26 (4)
N303—C3061.329 (14)C402—C4031.36 (3)
N303—C3071.347 (13)C310—H3100.9500
N323—C3651.329 (15)C310—C3111.393 (17)
N323—C3661.380 (19)C313—H3130.9500
N323—Zn462.049 (15)C336—H3360.9500
N318—C3501.342 (14)C336—C3351.36 (2)
N318—C3541.364 (13)C346—H3460.9500
N318—Zn452.061 (13)C346—C3471.371 (16)
N318—Zn552.22 (6)C399—C4001.37 (2)
N302—C3061.344 (13)C399—C4031.37 (2)
N302—C3081.348 (13)C406—C4071.37 (2)
N319—C3551.366 (15)C406—C4051.39 (2)
N319—C3591.319 (17)C332—H3320.9500
N319—Zn452.072 (14)C335—H3350.9500
N328—C3791.325 (14)C391—H3910.9500
N328—C3801.358 (14)C391—C3921.36 (2)
N313—C3411.304 (13)C387—H3870.9500
N313—C3371.345 (14)C387—C3861.375 (19)
N317—C3481.333 (14)C389—H3890.9500
N317—C3471.333 (17)C358—H3580.9500
N317—Zn46v2.01 (3)C384—H3840.9500
N306—C3141.316 (14)C377—H3770.9500
N306—C3181.36 (2)C377—C3761.400 (19)
N306—Zn432.090 (12)C392—H3920.9500
N306—Zn532.16 (9)C311—H3110.9500
N306—C4181.36 (2)C374—H3740.9500
N301—C3051.374 (14)C374—C3731.391 (19)
N301—C3011.322 (15)C376—H3760.9500
N311—C3301.303 (15)C373—H3730.9500
N311—C3291.354 (15)C318—H3180.9500
N312—C3361.314 (16)C318—C3171.339 (19)
N312—C3321.362 (16)C400—H4000.9500
N304—C3081.328 (14)C400—C4011.42 (2)
N304—C3071.328 (14)C322—H3220.9500
N326—C3801.310 (15)C322—C3231.41 (2)
N326—C3781.337 (15)C386—H3860.9500
N320—C3601.327 (15)C404—H4040.9500
N320—C3621.358 (14)C404—C4051.40 (2)
N307—C3191.302 (17)C408—H4080.9500
N307—C3231.32 (2)C408—C4071.35 (2)
N307—Zn432.046 (13)C317—H3170.9500
N307—Zn531.83 (9)C347—H3470.9500
N327—C3791.332 (14)C323—H3230.9500
N327—C3781.325 (15)C368—H3680.9500
N333—C3971.342 (17)C368—C3691.33 (2)
N333—C3961.325 (15)C407—H4070.9500
N305—C3121.352 (16)C372—H3720.9500
N305—C3111.336 (16)C372—C3711.40 (2)
N305—Zn422.100 (18)C367—H3670.9500
C345—C3431.470 (12)C367—C3661.35 (2)
C345—C3491.374 (15)C369—H3690.9500
C345—C3461.380 (15)C366—H3660.9500
C344—C3521.472 (12)C483—H4830.9500
C360—C3571.494 (15)C483—C4821.36 (2)
C327—C3251.462 (15)N335—Zn48i2.097 (17)
C327—C3311.395 (15)N335—C4011.29 (3)
C327—C3281.367 (17)C482—H4820.9500
N322—C3611.325 (15)C403—H4030.9500
N322—C3621.331 (15)I416—Zn482.515 (12)
C324—C3211.481 (15)Zn48—I4152.527 (12)
N334—C3971.329 (18)I409—Zn452.534 (10)
N334—C3981.340 (16)Zn45—I4102.545 (10)
N331—C3911.329 (16)I411—Zn462.519 (12)
N331—Zn492.052 (16)Zn46—I4122.532 (12)
N331—Zn592.07 (11)Zn47—I4132.484 (12)
N331—C3951.36 (2)Zn47—I4142.569 (13)
C326—C3341.486 (17)O3A—C12A1.375 (19)
C352—C3531.373 (14)O3A—C15A1.441 (15)
C352—C3511.376 (13)C1A—H1A0.9500
N332—C3961.337 (17)C1A—C6A1.404 (15)
N332—C3981.317 (16)C1A—C2A1.372 (15)
N336—C4041.30 (2)O2A—C14A1.427 (16)
N336—C4081.33 (2)O2A—C8A1.39 (2)
N336—Zn42vi1.99 (3)O1A—H1AA0.8400
C361—C3631.469 (15)O1A—C13A1.417 (16)
C334—C3331.378 (16)C12A—C11A1.380 (13)
C334—C3351.383 (16)C12A—C7A1.384 (13)
C342—C3391.488 (13)C9A—H9A0.9500
N330—C3901.353 (16)C9A—C8A1.375 (13)
N330—C3861.334 (17)C9A—C10A1.371 (14)
N330—Zn492.043 (15)C6A—H6A0.9500
N330—Zn592.15 (10)C6A—C5A1.383 (14)
C357—C3561.368 (17)C5A—C4A1.419 (13)
C357—C3581.380 (16)C5A—C13A1.489 (15)
C348—H3480.9500C14A—H14A0.9800
C348—C3491.384 (13)C14A—H14B0.9800
C340—H3400.9500C14A—H14C0.9800
C340—C3391.406 (14)C4A—C7A1.512 (17)
C340—C3411.372 (14)C4A—C3A1.382 (14)
C331—H3310.9500C8A—C7A1.382 (13)
C331—C3301.372 (16)C11A—H11A0.9500
C339—C3381.392 (14)C11A—C10A1.366 (14)
C303—C3061.491 (13)C15A—H15A0.9800
C303—C3041.392 (15)C15A—H15B0.9800
C303—C3021.383 (15)C15A—H15C0.9800
C356—H3560.9500C2A—H2A0.9500
C356—C3551.356 (16)C2A—C3A1.396 (14)
C321—C3201.368 (18)C13A—H13A0.9900
C321—C3221.374 (18)C13A—H13B0.9900
N325—C3771.338 (18)I509—Zn552.526 (18)
N325—C3731.331 (18)I510—Zn552.554 (18)
N325—Zn472.084 (14)Zn42—I4032.536 (16)
C316—C3081.472 (14)Zn42—I4042.537 (16)
C316—C3151.374 (15)I406—Zn432.545 (11)
C316—C3171.39 (2)Zn43—I4052.503 (11)
C316—C4171.39 (2)I506—Zn532.538 (18)
C330—H3300.9500Zn53—I5052.520 (18)
N329—C3841.332 (17)C371—H3710.9500
N329—C4831.36 (2)C3A—H3A0.9500
N329—Zn482.106 (12)C401—H4010.9500
N329—C3831.37 (2)C405—H4050.9500
C341—H3410.9500C10A—H10A0.9500
C379—C3811.475 (15)Zn49—I4182.537 (12)
C319—H3190.9500Zn49—I4172.529 (12)
C319—C3201.399 (16)I518—Zn592.40 (10)
C397—C3991.459 (19)I517—Zn592.58 (9)
C355—H3550.9500C395—H3950.9500
C363—C3641.368 (18)C395—C3941.35 (2)
C363—C3671.433 (16)C394—H3940.9500
C309—C3071.477 (14)C383—H3830.9500
C309—C3101.385 (15)C383—C3821.36 (2)
C309—C3131.369 (15)C382—H3820.9500
C362—C3701.445 (19)C417—H4170.9500
C353—H3530.9500C417—C4181.34 (2)
C353—C3541.378 (14)C418—H4180.9500
I301—Zn31—I302124.70 (7)C385—C381—C379123.2 (11)
N301—Zn31—I302105.6 (3)C385—C381—C482117.1 (15)
N301—Zn31—I301108.1 (3)C385—C381—C382116.7 (13)
N301—Zn31—I402105.6 (5)C482—C381—C379118.5 (13)
N301—Zn31—I40196.8 (6)C382—C381—C379119.3 (13)
N311i—Zn31—I302106.4 (3)C339—C338—H338120.8
N311i—Zn31—I301107.9 (3)C337—C338—C339118.5 (10)
N311i—Zn31—N301101.7 (3)C337—C338—H338120.8
N311i—Zn31—I402123.3 (6)C303—C304—H304120.3
N311i—Zn31—I401111.1 (5)C305—C304—C303119.5 (10)
I402—Zn31—I401113.7 (6)C305—C304—H304120.3
I309—Zn35—I310127.7 (4)N326—C378—C375117.4 (10)
N318—Zn35—I309102.2 (5)N327—C378—N326126.5 (10)
N318—Zn35—I310107.4 (5)N327—C378—C375115.9 (11)
N318—Zn35—N319100.5 (5)C363—C364—C365121.1 (10)
N319—Zn35—I309110.6 (6)C363—C364—H364119.4
N319—Zn35—I310105.1 (5)C365—C364—H364119.4
I307—Zn34—I308120.58 (9)C392—C393—C396123.0 (12)
N313—Zn34—I308107.2 (3)C392—C393—C394116.3 (13)
N313—Zn34—I307110.3 (3)C394—C393—C396120.6 (14)
N313—Zn34—I407107.5 (5)C369—C370—C362124.2 (13)
N313—Zn34—I408102.3 (5)C369—C370—C371115.2 (15)
N312—Zn34—I308107.5 (3)C371—C370—C362120.6 (12)
N312—Zn34—I307107.5 (3)C374—C375—C378119.6 (11)
N312—Zn34—N313102.1 (4)C376—C375—C378123.0 (12)
N312—Zn34—I407110.7 (6)C376—C375—C374117.3 (12)
N312—Zn34—I408114.4 (6)N334—C398—C406116.8 (12)
I407—Zn34—I408117.9 (7)N332—C398—N334124.0 (14)
I311—Zn36—I312126.7 (6)N332—C398—C406119.2 (12)
N323—Zn36—I312106.4 (5)N305—C312—H312119.3
N323—Zn36—I311107.3 (6)N305—C312—C313121.4 (11)
N323—Zn36—N317ii101.0 (7)C313—C312—H312119.3
N317ii—Zn36—I312107.0 (6)C334—C333—H333119.9
N317ii—Zn36—I311105.7 (6)C332—C333—C334120.3 (12)
I318—Zn39—I317125.4 (4)C332—C333—H333119.9
N331—Zn39—I318104.9 (5)C327—C328—H328120.0
N331—Zn39—I317108.3 (5)C329—C328—C327120.1 (11)
N330—Zn39—I318107.4 (5)C329—C328—H328120.0
N330—Zn39—I317106.8 (5)N330—C390—H390118.1
N330—Zn39—N331101.7 (5)N330—C390—C389123.8 (13)
I306—Zn33—I305126.1 (3)C389—C390—H390118.1
N306—Zn33—I305103.2 (4)N306—C314—C315123.3 (10)
N306—Zn33—I306110.7 (4)N306—C314—H314118.4
N306—Zn33—N30798.6 (4)C315—C314—H314118.4
N307—Zn33—I305109.5 (4)C303—C302—H302120.4
N307—Zn33—I306105.5 (4)C301—C302—C303119.2 (11)
I304—Zn32—I303121.39 (16)C301—C302—H302120.4
N305—Zn32—I303110.9 (3)N319—C359—H359118.6
N305—Zn32—I304106.8 (3)N319—C359—C358122.9 (11)
N336iii—Zn32—I303106.2 (3)C358—C359—H359118.6
N336iii—Zn32—I304108.3 (4)C381—C385—H385120.0
N336iii—Zn32—N305101.3 (5)C381—C385—C384120.0 (12)
I314—Zn37—I313121.60 (10)C384—C385—H385120.0
N325—Zn37—I313109.8 (3)N335—C402—H402117.4
N325—Zn37—I314107.8 (3)N335—C402—C403125 (3)
N324—Zn37—I313104.0 (4)C403—C402—H402117.4
N324—Zn37—I314111.4 (4)C309—C310—H310120.2
N324—Zn37—N325100.2 (5)C309—C310—C311119.6 (11)
I316—Zn38—I315127.43 (18)C311—C310—H310120.2
N329—Zn38—I315108.4 (5)C309—C313—C312120.3 (11)
N329—Zn38—I316105.4 (4)C309—C313—H313119.9
N329—Zn38—N335iv94.6 (6)C312—C313—H313119.9
N335iv—Zn38—I315117.2 (9)N312—C336—H336117.5
N335iv—Zn38—I31698.6 (8)N312—C336—C335124.9 (12)
C344—N316—C343116.0 (8)C335—C336—H336117.5
C325—N309—C324114.1 (10)C345—C346—H346119.7
C360—N321—C361113.0 (10)C347—C346—C345120.6 (11)
C324—N308—C326114.2 (10)C347—C346—H346119.7
C344—N314—C342114.5 (7)C400—C399—C397120.8 (15)
C343—N315—C342116.5 (8)C400—C399—C403116.8 (16)
C326—N310—C325114.8 (9)C403—C399—C397122.2 (17)
C306—N303—C307115.1 (8)C407—C406—C398122.9 (14)
C365—N323—Zn36121.6 (10)C407—C406—C405116.1 (16)
C365—N323—C366117.7 (11)C405—C406—C398120.9 (13)
C365—N323—Zn46125.8 (10)N312—C332—H332118.6
C366—N323—Zn36120.4 (8)C333—C332—N312122.8 (11)
C366—N323—Zn46116.1 (9)C333—C332—H332118.6
C350—N318—Zn35122.9 (7)C334—C335—H335120.2
C350—N318—C354117.5 (9)C336—C335—C334119.5 (12)
C350—N318—Zn45121.4 (7)C336—C335—H335120.2
C350—N318—Zn55114.2 (15)N331—C391—H391118.6
C354—N318—Zn35119.4 (8)N331—C391—C392122.7 (14)
C354—N318—Zn45120.8 (8)C392—C391—H391118.6
C354—N318—Zn55121.8 (19)C388—C387—H387120.8
C306—N302—C308114.7 (9)C386—C387—C388118.4 (13)
C355—N319—Zn35123.2 (10)C386—C387—H387120.8
C355—N319—Zn45121.2 (10)C388—C389—H389121.0
C359—N319—Zn35118.6 (8)C390—C389—C388118.1 (12)
C359—N319—C355118.1 (10)C390—C389—H389121.0
C359—N319—Zn45120.5 (8)C357—C358—H358120.5
C379—N328—C380115.4 (10)C359—C358—C357119.0 (13)
C341—N313—Zn34122.5 (7)C359—C358—H358120.5
C341—N313—C337117.9 (9)N329—C384—C385122.1 (11)
C337—N313—Zn34119.6 (7)N329—C384—H384119.0
C348—N317—Zn36v123.3 (8)C385—C384—H384119.0
C348—N317—Zn46v121.0 (8)N325—C377—H377119.2
C347—N317—Zn36v118.0 (8)N325—C377—C376121.6 (12)
C347—N317—C348118.3 (9)C376—C377—H377119.2
C347—N317—Zn46v120.5 (8)C393—C392—H392119.6
C314—N306—Zn33123.7 (7)C391—C392—C393120.8 (13)
C314—N306—C318116.0 (12)C391—C392—H392119.6
C314—N306—Zn43124.1 (8)N305—C311—C310121.9 (11)
C314—N306—Zn53134 (2)N305—C311—H311119.1
C314—N306—C418115.3 (15)C310—C311—H311119.1
C318—N306—Zn33120.3 (10)C375—C374—H374120.0
C418—N306—Zn43117.8 (13)C373—C374—C375120.0 (14)
C305—N301—Zn31122.9 (8)C373—C374—H374120.0
C301—N301—Zn31120.7 (7)C375—C376—H376120.4
C301—N301—C305116.2 (9)C377—C376—C375119.1 (13)
C330—N311—Zn31iv121.2 (7)C377—C376—H376120.4
C330—N311—C329116.9 (10)N325—C373—C374121.2 (15)
C329—N311—Zn31iv121.7 (9)N325—C373—H373119.4
C336—N312—Zn34121.1 (9)C374—C373—H373119.4
C336—N312—C332115.7 (12)N306—C318—H318118.3
C332—N312—Zn34123.2 (9)C317—C318—N306123.4 (16)
C308—N304—C307115.7 (9)C317—C318—H318118.3
C380—N326—C378114.8 (9)C399—C400—H400122.2
C360—N320—C362115.9 (10)C399—C400—C401116 (2)
C319—N307—Zn33122.7 (10)C401—C400—H400122.2
C319—N307—C323118.2 (11)C321—C322—H322120.8
C319—N307—Zn43125.4 (11)C321—C322—C323118.4 (15)
C319—N307—Zn53111.7 (17)C323—C322—H322120.8
C323—N307—Zn33118.4 (9)N330—C386—C387124.1 (12)
C323—N307—Zn43115.7 (9)N330—C386—H386117.9
C323—N307—Zn53129.1 (18)C387—C386—H386117.9
C378—N327—C379113.9 (9)N336—C404—H404119.7
C396—N333—C397114.8 (12)N336—C404—C405120.6 (17)
C312—N305—Zn32117.0 (8)C405—C404—H404119.7
C312—N305—Zn42129.7 (12)N336—C408—H408117.9
C311—N305—Zn32124.4 (8)N336—C408—C407124.2 (15)
C311—N305—C312118.7 (10)C407—C408—H408117.9
C311—N305—Zn42111.4 (12)C316—C317—H317120.2
C349—C345—C343120.8 (9)C318—C317—C316119.7 (16)
C349—C345—C346117.8 (9)C318—C317—H317120.2
C346—C345—C343121.4 (9)N317—C347—C346121.5 (11)
N316—C344—N314125.0 (8)N317—C347—H347119.2
N316—C344—C352117.4 (8)C346—C347—H347119.2
N314—C344—C352117.6 (8)N307—C323—C322122.9 (14)
N321—C360—C357115.8 (11)N307—C323—H323118.6
N320—C360—N321125.8 (10)C322—C323—H323118.6
N320—C360—C357118.4 (9)N324—C368—H368118.9
C331—C327—C325121.3 (11)C369—C368—N324122.3 (17)
C328—C327—C325122.0 (10)C369—C368—H368118.9
C328—C327—C331116.8 (10)C406—C407—H407120.1
C361—N322—C362115.8 (10)C408—C407—C406119.8 (15)
N309—C324—C321115.7 (11)C408—C407—H407120.1
N308—C324—N309126.5 (10)N324—C372—H372120.6
N308—C324—C321117.8 (10)N324—C372—C371118.7 (18)
C397—N334—C398117.1 (12)C371—C372—H372120.6
N309—C325—C327118.0 (11)C363—C367—H367120.6
N310—C325—N309124.7 (10)C366—C367—C363118.8 (15)
N310—C325—C327117.3 (9)C366—C367—H367120.6
C391—N331—Zn39124.7 (11)C370—C369—H369119.0
C391—N331—Zn49121.6 (11)C368—C369—C370122.0 (16)
C391—N331—Zn59140 (2)C368—C369—H369119.0
C391—N331—C395117.9 (13)N323—C366—H366118.7
C395—N331—Zn49120.5 (10)C367—C366—N323122.7 (12)
N308—C326—C334117.6 (10)C367—C366—H366118.7
N310—C326—N308125.7 (11)N329—C483—H483119.2
N310—C326—C334116.6 (10)C482—C483—N329122 (2)
C353—C352—C344121.0 (8)C482—C483—H483119.2
C353—C352—C351118.2 (9)C402—N335—Zn38i132 (2)
C351—C352—C344120.8 (9)C402—N335—Zn48i104 (2)
N316—C343—C345117.4 (8)C402—N335—C401115.7 (18)
N315—C343—N316123.4 (8)C401—N335—Zn38i112 (2)
N315—C343—C345119.1 (8)C401—N335—Zn48i140 (2)
C398—N332—C396114.7 (11)C381—C482—H482120.5
C404—N336—Zn32vi118.3 (12)C483—C482—C381119 (2)
C404—N336—C408118.4 (15)C483—C482—H482120.5
C404—N336—Zn42vi130.0 (14)C402—C403—C399120 (2)
C408—N336—Zn32vi122.8 (11)C402—C403—H403119.9
C408—N336—Zn42vi111.5 (13)C399—C403—H403119.9
N321—C361—C363116.0 (10)N329—Zn48—I416115.8 (6)
N322—C361—N321126.0 (10)N329—Zn48—I41597.4 (6)
N322—C361—C363117.9 (10)N335iv—Zn48—N32995.7 (6)
C333—C334—C326121.4 (10)N335iv—Zn48—I416120.3 (10)
C333—C334—C335116.6 (13)N335iv—Zn48—I41595.1 (9)
C335—C334—C326122.0 (11)I416—Zn48—I415126.1 (4)
N314—C342—C339117.9 (8)N318—Zn45—N319100.6 (6)
N315—C342—N314124.4 (9)N318—Zn45—I409106.5 (6)
N315—C342—C339117.6 (8)N318—Zn45—I410108.1 (5)
C390—N330—Zn39121.6 (9)N319—Zn45—I409108.5 (6)
C390—N330—Zn49124.9 (10)N319—Zn45—I410109.1 (5)
C390—N330—Zn59111 (3)I409—Zn45—I410122.0 (5)
C386—N330—Zn39121.4 (9)N323—Zn46—I411109.1 (7)
C386—N330—C390116.8 (11)N323—Zn46—I412104.3 (7)
C386—N330—Zn49118.1 (9)N317ii—Zn46—N323104.7 (10)
C386—N330—Zn59132 (3)N317ii—Zn46—I411104.5 (8)
C356—C357—C360121.0 (9)N317ii—Zn46—I412109.8 (8)
C356—C357—C358118.4 (11)I411—Zn46—I412123.2 (9)
C358—C357—C360120.6 (11)N325—Zn47—I413120.2 (6)
N317—C348—H348118.5N325—Zn47—I41495.1 (6)
N317—C348—C349123.0 (10)N324—Zn47—N325102.2 (6)
C349—C348—H348118.5N324—Zn47—I413120.3 (7)
C339—C340—H340120.9N324—Zn47—I41491.6 (6)
C341—C340—H340120.9I413—Zn47—I414121.3 (5)
C341—C340—C339118.2 (9)C12A—O3A—C15A118.9 (15)
C327—C331—H331120.3C6A—C1A—H1A119.8
C330—C331—C327119.5 (12)C2A—C1A—H1A119.8
C330—C331—H331120.3C2A—C1A—C6A120.4 (10)
C340—C339—C342122.1 (8)C8A—O2A—C14A117.9 (15)
C338—C339—C342119.9 (9)C13A—O1A—H1AA109.5
C338—C339—C340117.9 (9)O3A—C12A—C11A124.5 (13)
C304—C303—C306120.9 (9)O3A—C12A—C7A115.4 (10)
C302—C303—C306121.3 (10)C11A—C12A—C7A120.1 (13)
C302—C303—C304117.7 (10)C8A—C9A—H9A120.7
C357—C356—H356120.0C10A—C9A—H9A120.7
C355—C356—C357120.0 (11)C10A—C9A—C8A118.6 (14)
C355—C356—H356120.0C1A—C6A—H6A119.5
N303—C306—N302124.9 (9)C5A—C6A—C1A121.1 (10)
N303—C306—C303118.8 (9)C5A—C6A—H6A119.5
N302—C306—C303116.3 (9)C6A—C5A—C4A118.0 (10)
C320—C321—C324122.9 (11)C6A—C5A—C13A121.2 (11)
C320—C321—C322117.9 (12)C4A—C5A—C13A120.7 (11)
C322—C321—C324119.2 (12)O2A—C14A—H14A109.5
C377—N325—Zn37124.1 (9)O2A—C14A—H14B109.5
C377—N325—Zn47102.7 (9)O2A—C14A—H14C109.5
C373—N325—Zn37115.2 (10)H14A—C14A—H14B109.5
C373—N325—C377120.7 (12)H14A—C14A—H14C109.5
C373—N325—Zn47136.3 (11)H14B—C14A—H14C109.5
C315—C316—C308122.8 (9)C5A—C4A—C7A119.7 (11)
C315—C316—C317117.1 (13)C3A—C4A—C5A120.4 (10)
C315—C316—C417116.4 (15)C3A—C4A—C7A119.9 (11)
C317—C316—C308119.5 (11)C9A—C8A—O2A122.8 (14)
C417—C316—C308119.0 (13)C9A—C8A—C7A122.0 (15)
N311—C330—C331123.7 (10)C7A—C8A—O2A115.3 (11)
N311—C330—H330118.2C12A—C11A—H11A119.9
C331—C330—H330118.2C10A—C11A—C12A120.2 (13)
C384—N329—Zn38124.6 (8)C10A—C11A—H11A119.9
C384—N329—C483115.0 (16)O3A—C15A—H15A109.5
C384—N329—Zn48113.2 (9)O3A—C15A—H15B109.5
C384—N329—C383117.1 (13)O3A—C15A—H15C109.5
C483—N329—Zn38120.3 (14)H15A—C15A—H15B109.5
C383—N329—Zn48129.7 (12)H15A—C15A—H15C109.5
N302—C308—C316119.0 (10)H15B—C15A—H15C109.5
N304—C308—N302124.7 (9)C12A—C7A—C4A120.8 (11)
N304—C308—C316116.2 (9)C8A—C7A—C12A118.1 (13)
N313—C341—C340124.1 (10)C8A—C7A—C4A121.0 (12)
N313—C341—H341118.0C1A—C2A—H2A120.3
C340—C341—H341118.0C1A—C2A—C3A119.5 (11)
N328—C379—N327125.2 (10)C3A—C2A—H2A120.3
N328—C379—C381117.2 (10)O1A—C13A—C5A114.0 (12)
N327—C379—C381117.6 (9)O1A—C13A—H13A108.8
N307—C319—H319118.6O1A—C13A—H13B108.8
N307—C319—C320122.8 (14)C5A—C13A—H13A108.8
C320—C319—H319118.6C5A—C13A—H13B108.8
N333—C397—C399118.0 (14)H13A—C13A—H13B107.7
N334—C397—N333123.1 (11)N318—Zn55—I509124 (3)
N334—C397—C399118.8 (13)N318—Zn55—I51097 (2)
N319—C355—H355119.3I509—Zn55—I510124 (3)
C356—C355—N319121.4 (12)N305—Zn42—I403115.2 (10)
C356—C355—H355119.3N305—Zn42—I40499.9 (8)
C364—C363—C361122.6 (10)N336iii—Zn42—N305104.0 (9)
C364—C363—C367117.0 (11)N336iii—Zn42—I403117.9 (11)
C367—C363—C361120.2 (13)N336iii—Zn42—I40498.1 (11)
C310—C309—C307123.4 (10)I403—Zn42—I404118.7 (10)
C313—C309—C307118.5 (9)N306—Zn43—I406107.2 (6)
C313—C309—C310118.1 (10)N306—Zn43—I405105.5 (6)
N303—C307—C309118.7 (9)N307—Zn43—N30699.7 (5)
N304—C307—N303124.7 (10)N307—Zn43—I406105.2 (6)
N304—C307—C309116.4 (9)N307—Zn43—I405104.8 (6)
N320—C362—C370118.1 (11)I405—Zn43—I406130.3 (5)
N322—C362—N320123.1 (12)N306—Zn53—I506103 (3)
N322—C362—C370118.8 (10)N306—Zn53—I505117 (4)
C352—C353—H353119.6N307—Zn53—N306104 (3)
C352—C353—C354120.9 (9)N307—Zn53—I506105 (3)
C354—C353—H353119.6N307—Zn53—I505115 (4)
C387—C388—C380121.4 (11)I505—Zn53—I506112 (3)
C387—C388—C389118.8 (12)C370—C371—C372121.9 (16)
C389—C388—C380119.8 (10)C370—C371—H371119.1
N318—C350—H350118.3C372—C371—H371119.1
N318—C350—C351123.3 (9)C4A—C3A—C2A120.6 (10)
C351—C350—H350118.3C4A—C3A—H3A119.7
N313—C337—H337118.3C2A—C3A—H3A119.7
N313—C337—C338123.3 (10)C400—C401—H401116.8
C338—C337—H337118.3N335—C401—C400126 (2)
N301—C305—H305118.2N335—C401—H401116.8
C304—C305—N301123.6 (11)C406—C405—C404120.5 (15)
C304—C305—H305118.2C406—C405—H405119.7
C368—N324—Zn37124.9 (11)C404—C405—H405119.7
C368—N324—Zn47108.1 (12)C9A—C10A—H10A119.6
C372—N324—Zn37115.3 (12)C11A—C10A—C9A120.8 (13)
C372—N324—C368119.7 (15)C11A—C10A—H10A119.6
C372—N324—Zn47130.9 (12)N331—Zn49—I418106.3 (8)
N323—C365—H365118.7N331—Zn49—I417108.8 (7)
N323—C365—C364122.5 (13)N330—Zn49—N331103.2 (7)
C364—C365—H365118.7N330—Zn49—I418106.8 (7)
C316—C315—H315120.5N330—Zn49—I417106.4 (8)
C316—C315—C314118.9 (10)I417—Zn49—I418123.5 (7)
C314—C315—H315120.5N331—Zn59—N33099 (4)
C352—C351—C350118.9 (9)N331—Zn59—I518118 (4)
C352—C351—H351120.5N331—Zn59—I51797 (4)
C350—C351—H351120.5N330—Zn59—I518117 (4)
N333—C396—N332126.2 (12)N330—Zn59—I51793 (3)
N333—C396—C393116.8 (13)I518—Zn59—I517127 (5)
N332—C396—C393117.0 (11)N331—C395—H395119.1
N328—C380—C388115.7 (10)C394—C395—N331121.8 (16)
N326—C380—N328124.1 (10)C394—C395—H395119.1
N326—C380—C388120.1 (10)C393—C394—H394119.8
N301—C301—H301118.1C395—C394—C393120.4 (17)
N301—C301—C302123.7 (10)C395—C394—H394119.8
C302—C301—H301118.1N329—C383—H383119.8
C321—C320—C319119.6 (12)C382—C383—N329120.5 (19)
C321—C320—H320120.2C382—C383—H383119.8
C319—C320—H320120.2C381—C382—H382119.7
N318—C354—C353120.9 (11)C383—C382—C381120.7 (18)
N318—C354—H354119.5C383—C382—H382119.7
C353—C354—H354119.5C316—C417—H417120.3
N311—C329—H329118.5C418—C417—C316119 (2)
N311—C329—C328123.0 (12)C418—C417—H417120.3
C328—C329—H329118.5N306—C418—H418118.2
C345—C349—C348118.6 (9)C417—C418—N306124 (2)
C345—C349—H349120.7C417—C418—H418118.2
C348—C349—H349120.7
Zn31—N301—C305—C304171.9 (11)C307—C309—C313—C312179.0 (14)
Zn31—N301—C301—C302172.7 (11)C362—N320—C360—N3213.4 (15)
Zn31iv—N311—C330—C331172.1 (8)C362—N320—C360—C357177.1 (9)
Zn31iv—N311—C329—C328173.3 (10)C362—N322—C361—N3210.3 (17)
Zn35—N318—C350—C351179.8 (11)C362—N322—C361—C363178.5 (10)
Zn35—N318—C354—C353176.3 (12)C362—C370—C369—C368177 (2)
Zn35—N319—C355—C356172.8 (8)C362—C370—C371—C372178.8 (19)
Zn35—N319—C359—C358175.5 (10)C353—C352—C351—C3501.6 (19)
Zn34—N313—C341—C340178.4 (10)C388—C387—C386—N3301 (3)
Zn34—N313—C337—C338179 (1)C350—N318—C354—C3530 (2)
Zn34—N312—C336—C335179.0 (12)C337—N313—C341—C3403 (2)
Zn34—N312—C332—C333175.6 (11)C305—N301—C301—C3023 (2)
Zn36—N323—C365—C364177.0 (12)N324—C368—C369—C3706 (4)
Zn36—N323—C366—C367177.9 (16)N324—C372—C371—C3701 (4)
Zn36v—N317—C348—C349171.4 (10)C365—N323—C366—C3674 (3)
Zn36v—N317—C347—C346174.3 (14)C315—C316—C308—N30211 (2)
Zn39—N331—C391—C392178.3 (13)C315—C316—C308—N304171.7 (13)
Zn39—N330—C390—C389176.9 (12)C315—C316—C317—C31810 (6)
Zn39—N330—C386—C387177.9 (14)C315—C316—C417—C41815 (6)
Zn33—N306—C314—C315169.3 (11)C351—C352—C353—C3542 (2)
Zn33—N306—C318—C317171 (3)C396—N333—C397—N3344.3 (17)
Zn33—N307—C319—C320171.0 (9)C396—N333—C397—C399172.3 (12)
Zn33—N307—C323—C322173.0 (13)C396—N332—C398—N3342 (2)
Zn32—N305—C312—C313176.5 (12)C396—N332—C398—C406176.4 (13)
Zn32—N305—C311—C310178.5 (11)C396—C393—C392—C391177.5 (16)
Zn32vi—N336—C404—C405176.5 (16)C396—C393—C394—C395179 (2)
Zn32vi—N336—C408—C407172.8 (18)C380—N328—C379—N3271.0 (18)
Zn37—N325—C377—C376179.2 (11)C380—N328—C379—C381178.1 (11)
Zn37—N325—C373—C374178.8 (14)C380—N326—C378—N3270.6 (19)
Zn37—N324—C368—C369172.1 (18)C380—N326—C378—C375174.0 (11)
Zn37—N324—C372—C371174.9 (18)C380—C388—C387—C386179.7 (15)
Zn38—N329—C384—C385163.7 (12)C380—C388—C389—C390178.8 (13)
Zn38—N329—C483—C482158 (4)C301—N301—C305—C3043 (2)
Zn38i—N335—C401—C400174.2 (13)C320—C321—C322—C3234 (2)
N316—C344—C352—C3533.1 (17)C354—N318—C350—C3514 (2)
N316—C344—C352—C351178.2 (11)C329—N311—C330—C3313.8 (15)
N309—C324—C321—C3200.7 (14)C349—C345—C343—N3166.4 (17)
N309—C324—C321—C322179.5 (11)C349—C345—C343—N315171.6 (11)
N321—C360—C357—C35614.9 (14)C349—C345—C346—C3470 (2)
N321—C360—C357—C358164.2 (10)C381—C385—C384—N3293 (2)
N321—C361—C363—C36424.1 (16)C304—C303—C306—N303179.9 (12)
N321—C361—C363—C367150.8 (13)C304—C303—C306—N3020.1 (18)
N308—C324—C321—C320179.3 (9)C304—C303—C302—C3011 (2)
N308—C324—C321—C3222.0 (15)C378—N326—C380—N3282.6 (18)
N308—C326—C334—C33323.2 (15)C378—N326—C380—C388178.3 (11)
N308—C326—C334—C335159.9 (12)C378—N327—C379—N3283.6 (18)
N314—C344—C352—C353174.6 (11)C378—N327—C379—C381175.4 (11)
N314—C344—C352—C3514.1 (17)C378—C375—C374—C373177.5 (15)
N314—C342—C339—C34012.4 (17)C378—C375—C376—C377175.6 (13)
N314—C342—C339—C338164.9 (12)C364—C363—C367—C3663 (2)
N315—C342—C339—C340171.3 (11)C375—C374—C373—N3253 (3)
N315—C342—C339—C33811.4 (17)C398—N334—C397—N3331.1 (18)
N310—C326—C334—C333158.1 (11)C398—N334—C397—C399175.5 (12)
N310—C326—C334—C33518.8 (16)C398—N332—C396—N3331 (2)
N323—C365—C364—C3631 (2)C398—N332—C396—C393177.1 (13)
N318—C350—C351—C3525 (2)C398—C406—C407—C408179.4 (19)
N319—C359—C358—C3573 (2)C398—C406—C405—C404176.1 (18)
N328—C379—C381—C3851.9 (19)C312—N305—C311—C3101 (2)
N328—C379—C381—C482165 (4)C333—C334—C335—C3363 (2)
N328—C379—C381—C382172 (3)C328—C327—C325—N3093.9 (14)
N313—C337—C338—C3392 (2)C328—C327—C325—N310173.3 (10)
N317—C348—C349—C3454 (2)C328—C327—C331—C3301.2 (15)
N306—C318—C317—C3161 (5)C390—N330—C386—C3871 (3)
N301—C305—C304—C3033 (2)C314—N306—C318—C31710 (6)
N301—C301—C302—C3032 (2)C314—N306—C418—C41713 (6)
N311—C329—C328—C3271 (2)C302—C303—C306—N3034.0 (18)
N312—C336—C335—C3343 (2)C302—C303—C306—N302176.0 (12)
N326—C378—C375—C374179.2 (13)C302—C303—C304—C3052 (2)
N326—C378—C375—C3765 (2)C359—N319—C355—C3562.5 (15)
N320—C360—C357—C356165.6 (10)C385—C381—C482—C4835 (6)
N320—C360—C357—C35815.3 (15)C385—C381—C382—C3838 (5)
N320—C362—C370—C36915 (2)C402—N335—C401—C4000 (3)
N320—C362—C370—C371162.7 (15)C310—C309—C307—N3035.9 (19)
N307—C319—C320—C3211.3 (17)C310—C309—C307—N304168.8 (13)
N327—C379—C381—C385178.9 (13)C310—C309—C313—C3121 (2)
N327—C379—C381—C48214 (4)C313—C309—C307—N303174.2 (12)
N327—C379—C381—C3829 (3)C313—C309—C307—N30411.1 (18)
N327—C378—C375—C3745.6 (19)C313—C309—C310—C3111 (2)
N327—C378—C375—C376170.0 (13)C336—N312—C332—C3335 (2)
N333—C397—C399—C40013.6 (19)C346—C345—C343—N316173.4 (13)
N333—C397—C399—C403161.9 (15)C346—C345—C343—N3158.5 (19)
N333—C396—C393—C39213 (2)C346—C345—C349—C3482.7 (19)
N333—C396—C393—C394162.8 (18)C399—C400—C401—N3351 (3)
N305—C312—C313—C3093 (2)C332—N312—C336—C3351 (2)
C345—C346—C347—N3171 (3)C335—C334—C333—C3320 (2)
C344—N316—C343—N3153.7 (17)C391—N331—C395—C3940 (4)
C344—N316—C343—C345178.4 (10)C387—C388—C380—N328178.3 (14)
C344—N314—C342—N3153.7 (16)C387—C388—C380—N3263 (2)
C344—N314—C342—C339172.3 (10)C387—C388—C389—C3901 (2)
C344—C352—C353—C354176.9 (13)C389—C388—C380—N3281.7 (19)
C344—C352—C351—C350179.7 (12)C389—C388—C380—N326177.5 (13)
C360—N321—C361—N3223.8 (15)C389—C388—C387—C3860 (2)
C360—N321—C361—C363174.5 (9)C358—C357—C356—C3552.2 (16)
C360—N320—C362—N3221.4 (16)C384—N329—C483—C48227 (6)
C360—N320—C362—C370178.6 (10)C384—N329—C383—C38217 (4)
C360—C357—C356—C355177.0 (9)C377—N325—C373—C3742 (3)
C360—C357—C358—C359174.7 (11)C392—C393—C394—C3952 (4)
C327—C331—C330—N3112.0 (15)C311—N305—C312—C3133 (2)
N322—C361—C363—C364157.5 (12)C374—C375—C376—C3770 (2)
N322—C361—C363—C36727.6 (17)C376—C375—C374—C3732 (2)
N322—C362—C370—C369164.6 (16)C373—N325—C377—C3760 (2)
N322—C362—C370—C37117 (2)C318—N306—C314—C31511 (5)
C324—N309—C325—N3100.6 (13)C400—C399—C403—C4020 (3)
C324—N309—C325—C327176.4 (8)C322—C321—C320—C3192.9 (17)
C324—N308—C326—N3101.0 (14)C386—N330—C390—C3890 (2)
C324—N308—C326—C334179.7 (8)C404—N336—C408—C4070 (3)
C324—C321—C320—C319175.9 (10)C408—N336—C404—C4054 (3)
C324—C321—C322—C323174.5 (13)C317—C316—C308—N302160 (5)
N334—C397—C399—C400163.2 (13)C317—C316—C308—N30417 (5)
N334—C397—C399—C40321 (2)C317—C316—C315—C3149 (5)
N334—C398—C406—C40715 (2)C347—N317—C348—C3492 (2)
N334—C398—C406—C405166.8 (17)C323—N307—C319—C3201.1 (18)
C325—N309—C324—N3083.3 (13)C323—N307—Zn53—N30665 (3)
C325—N309—C324—C321175.1 (8)C323—N307—Zn53—I50643 (5)
C325—N310—C326—N3083.3 (14)C323—N307—Zn53—I505166 (2)
C325—N310—C326—C334178.1 (8)C368—N324—C372—C3711 (3)
C325—C327—C331—C330178.5 (9)C407—C406—C405—C4046 (3)
C325—C327—C328—C329177.4 (11)C372—N324—C368—C3694 (4)
N331—C391—C392—C3930 (3)C367—C363—C364—C3654 (2)
N331—C395—C394—C3932 (4)C369—C370—C371—C3723 (3)
C326—N308—C324—N3092.5 (14)C366—N323—C365—C3643 (2)
C326—N308—C324—C321175.9 (8)C483—N329—C384—C38521 (4)
C326—N310—C325—N3092.4 (13)N335—C402—C403—C3991 (4)
C326—N310—C325—C327179.4 (8)C482—C381—C385—C38410 (4)
C326—C334—C333—C332177.2 (12)C403—C402—N335—Zn38i173.6 (16)
C326—C334—C335—C336179.6 (12)C403—C402—N335—Zn48i177 (2)
C352—C353—C354—N3183 (2)C403—C402—N335—C4011 (4)
C343—N316—C344—N3141.8 (17)C403—C399—C400—C4011 (2)
C343—N316—C344—C352179.4 (10)Zn48—N329—C384—C385166.4 (12)
C343—N315—C342—N3142.1 (17)Zn48—N329—C383—C382161 (2)
C343—N315—C342—C339173.9 (10)Zn48i—N335—C401—C400174.3 (13)
C343—C345—C349—C348177.4 (11)Zn45—N318—C350—C351178.1 (11)
C343—C345—C346—C347179.9 (14)Zn45—N318—C354—C353174.5 (12)
N332—C396—C393—C392168.1 (15)Zn45—N319—C355—C356172.4 (8)
N332—C396—C393—C39416 (2)Zn45—N319—C359—C358174.9 (10)
N332—C398—C406—C407163.7 (17)Zn46—N323—C365—C364175.3 (13)
N332—C398—C406—C40514 (2)Zn46—N323—C366—C367176.9 (17)
N336—C404—C405—C4067 (3)Zn46v—N317—C348—C349174.3 (10)
N336—C408—C407—C4060 (4)Zn46v—N317—C347—C346176.9 (14)
C361—N321—C360—N3205.7 (14)Zn47—N325—C377—C376175.3 (13)
C361—N321—C360—C357174.8 (8)Zn47—N325—C373—C374175.2 (13)
C361—N322—C362—N3203.0 (17)Zn47—N324—C368—C369172 (2)
C361—N322—C362—C370177.0 (11)Zn47—N324—C372—C371166.6 (16)
C361—C363—C364—C365178.8 (12)O3A—C12A—C11A—C10A179.6 (17)
C361—C363—C367—C366178.1 (15)O3A—C12A—C7A—C4A4 (2)
C334—C333—C332—N3124 (2)O3A—C12A—C7A—C8A178.7 (14)
C342—N314—C344—N3161.6 (16)C1A—C6A—C5A—C4A0 (2)
C342—N314—C344—C352175.9 (10)C1A—C6A—C5A—C13A179.7 (16)
C342—N315—C343—N3161.8 (17)C1A—C2A—C3A—C4A2 (2)
C342—N315—C343—C345179.7 (10)O2A—C8A—C7A—C12A179.4 (14)
C342—C339—C338—C337176.1 (12)O2A—C8A—C7A—C4A2 (2)
N330—C390—C389—C3881 (2)C12A—C11A—C10A—C9A4 (3)
C357—C356—C355—N3191.3 (16)C9A—C8A—C7A—C12A0 (3)
C348—N317—C347—C3461 (2)C9A—C8A—C7A—C4A177.0 (15)
C340—C339—C338—C3371 (2)C6A—C1A—C2A—C3A1 (2)
C331—C327—C325—N309176.3 (9)C6A—C5A—C4A—C7A177.7 (13)
C331—C327—C325—N3106.5 (13)C6A—C5A—C4A—C3A1 (2)
C331—C327—C328—C3292.4 (17)C6A—C5A—C13A—O1A20 (2)
C339—C340—C341—N3133 (2)C5A—C4A—C7A—C12A74 (2)
C356—C357—C358—C3594.5 (18)C5A—C4A—C7A—C8A109.4 (17)
C306—N303—C307—N3040.6 (18)C5A—C4A—C3A—C2A2 (2)
C306—N303—C307—C309174.8 (11)C14A—O2A—C8A—C9A6 (2)
C306—N302—C308—N3042.0 (18)C14A—O2A—C8A—C7A174.5 (15)
C306—N302—C308—C316178.8 (11)C4A—C5A—C13A—O1A160.4 (15)
C306—C303—C304—C305178.0 (12)C8A—C9A—C10A—C11A3 (3)
C306—C303—C302—C301177.4 (12)C11A—C12A—C7A—C4A177.8 (15)
C321—C322—C323—N3074 (3)C11A—C12A—C7A—C8A1 (2)
N325—C377—C376—C3751 (2)C15A—O3A—C12A—C11A9 (3)
C316—C315—C314—N3062 (2)C15A—O3A—C12A—C7A172.9 (18)
C316—C417—C418—N3060 (6)C7A—C12A—C11A—C10A3 (3)
C330—N311—C329—C3282.5 (18)C7A—C4A—C3A—C2A176.9 (12)
N329—C483—C482—C38114 (7)C2A—C1A—C6A—C5A0 (2)
N329—C383—C382—C3817 (5)C13A—C5A—C4A—C7A2 (2)
C308—N302—C306—N3035.5 (18)C13A—C5A—C4A—C3A179.4 (15)
C308—N302—C306—C303174.5 (10)Zn55—N318—C350—C351156 (2)
C308—N304—C307—N3032.5 (18)Zn55—N318—C354—C353150.1 (19)
C308—N304—C307—C309171.9 (11)Zn42—N305—C312—C313176.9 (15)
C308—C316—C315—C314179.6 (13)Zn42—N305—C311—C310176.0 (14)
C308—C316—C317—C318178 (2)Zn42vi—N336—C404—C405174.1 (18)
C308—C316—C417—C418180 (3)Zn42vi—N336—C408—C407178 (2)
C341—N313—C337—C3380 (2)Zn43—N306—C314—C315173.0 (11)
C341—C340—C339—C342178.1 (11)Zn43—N306—C418—C417175 (3)
C341—C340—C339—C3380.8 (18)Zn43—N307—C319—C320171.3 (9)
C379—N328—C380—N3262.4 (18)Zn43—N307—C323—C322173.8 (14)
C379—N328—C380—C388178.5 (11)Zn53—N306—C314—C315161 (2)
C379—N327—C378—N3263.5 (18)Zn53—N307—C319—C320171 (3)
C379—N327—C378—C375171.2 (11)Zn53—N307—C323—C322170 (3)
C379—C381—C385—C384176.9 (13)C371—C370—C369—C3685 (3)
C379—C381—C482—C483172 (3)C3A—C4A—C7A—C12A105.3 (17)
C379—C381—C382—C383178 (3)C3A—C4A—C7A—C8A71.6 (19)
C319—N307—C323—C3223 (2)C405—C406—C407—C4083 (3)
C319—N307—Zn53—N306103.4 (18)C10A—C9A—C8A—O2A178.2 (16)
C319—N307—Zn53—I506149 (2)C10A—C9A—C8A—C7A1 (3)
C319—N307—Zn53—I50526 (4)Zn49—N331—C391—C392179.5 (13)
C397—N333—C396—N3325 (2)Zn49—N331—C395—C394179 (2)
C397—N333—C396—C393173.9 (12)Zn49—N330—C390—C389175.0 (13)
C397—N334—C398—N3322 (2)Zn49—N330—C386—C387176.4 (15)
C397—N334—C398—C406176.3 (12)Zn59—N331—C391—C392172 (5)
C397—C399—C400—C401176.7 (13)Zn59—N330—C390—C389171 (3)
C397—C399—C403—C402176.0 (18)Zn59—N330—C386—C387168 (3)
C355—N319—C359—C3580.0 (18)C395—N331—C391—C3921 (3)
C363—C367—C366—N3231 (3)C394—C393—C392—C3911 (3)
C309—C310—C311—N3051 (2)C383—N329—C384—C38512 (3)
C307—N303—C306—N3024.8 (18)C382—C381—C385—C38413 (3)
C307—N303—C306—C303175.2 (11)C417—C316—C308—N302175 (5)
C307—N304—C308—N3021.7 (18)C417—C316—C308—N3048 (5)
C307—N304—C308—C316175.2 (11)C417—C316—C315—C31415 (5)
C307—C309—C310—C311179.1 (13)C418—N306—C314—C31513 (5)
Symmetry codes: (i) x, y+1, z1/2; (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, z1/2; (vi) x1/2, y1/2, 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 = 4917.61Dx = 1.355 Mg m3
Monoclinic, C2/cCu Kα radiation, λ = 1.54184 Å
a = 78.606 (2) ÅCell parameters from 17826 reflections
b = 14.9668 (2) Åθ = 2.2–72.3°
c = 41.6349 (6) ŵ = 19.36 mm1
β = 100.127 (2)°T = 100 K
V = 48219.6 (16) Å3Block, light yellow
Z = 80.18 × 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 HF31577 reflections with I > 2σ(I)
Varimax focusing mirrors monochromatorRint = 0.067
Detector resolution: 10 pixels mm-1θmax = 68.3°, θmin = 2.2°
profile data from ω–scansh = 9494
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 = 1814
Tmin = 0.080, Tmax = 0.334l = 5050
220686 measured reflections
Refinement top
Refinement on F2Primary atom site location: dual
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.112H-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 reflectionsΔρmax = 1.80 e Å3
1906 parametersΔρmin = 1.23 e Å3
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
xyzUiso*/UeqOcc. (<1)
I3020.08617 (7)0.4970 (2)0.24110 (13)0.0597 (12)0.64 (2)
I3160.45230 (15)0.6062 (8)0.7821 (2)0.0856 (18)0.4765
I3180.44110 (2)1.46259 (6)0.65846 (3)0.0857 (4)0.9394 (19)
I3170.44082 (2)1.46515 (7)0.55307 (3)0.0894 (5)0.9394 (19)
I3150.39746 (9)0.5341 (5)0.73191 (19)0.0776 (17)0.4765
I3050.10200 (3)0.47600 (12)0.09119 (5)0.0606 (4)0.699 (3)
I3130.42029 (10)0.5052 (4)0.44324 (16)0.0906 (19)0.4424
I3040.12146 (6)0.3984 (2)0.10097 (8)0.0757 (13)0.630 (19)
I3030.06751 (7)0.5011 (2)0.06762 (9)0.0852 (13)0.630 (19)
I3010.13445 (7)0.3404 (4)0.24459 (12)0.0797 (12)0.64 (2)
I3140.46674 (7)0.6723 (7)0.43234 (19)0.0926 (19)0.4424
I3070.25472 (3)0.01621 (9)0.10388 (4)0.1226 (6)
I3060.10649 (4)0.39598 (14)0.01216 (5)0.0782 (7)0.699 (3)
I3080.30224 (2)0.17361 (13)0.09482 (4)0.1168 (5)
I3110.26980 (4)0.9910 (2)0.24758 (9)0.0694 (12)0.495 (12)
I3120.27168 (6)0.9175 (2)0.35086 (8)0.0845 (12)0.495 (12)
Zn380.4221 (2)0.6414 (13)0.7527 (3)0.0652 (12)0.4765
I3100.28267 (4)0.10814 (19)0.44330 (7)0.1258 (11)0.762 (8)
I3090.22896 (6)0.02329 (15)0.39851 (6)0.1390 (14)0.762 (8)
Zn310.10274 (11)0.3502 (4)0.23985 (17)0.0492 (14)0.64 (2)
Zn370.43610 (14)0.6529 (7)0.4434 (3)0.0705 (6)0.4424
Zn390.45249 (3)1.40502 (10)0.60904 (5)0.0640 (5)0.9394 (19)
Zn320.09050 (9)0.3819 (4)0.07548 (14)0.0563 (14)0.630 (19)
Zn340.27143 (3)0.16174 (15)0.10381 (5)0.0805 (6)
Zn330.11529 (6)0.3783 (3)0.04289 (11)0.0577 (10)0.699 (3)
Zn350.25263 (7)0.1367 (3)0.41380 (10)0.0930 (14)0.762 (8)
Zn360.28205 (8)0.8973 (4)0.29746 (14)0.0594 (14)0.495 (12)
N3280.44210 (14)0.9425 (5)0.63422 (19)0.045 (2)
N3270.43622 (15)0.8106 (5)0.60315 (19)0.049 (2)
N3230.41057 (18)1.2582 (6)0.2773 (2)0.057 (3)
N3260.44334 (16)0.9437 (6)0.5774 (2)0.053 (3)
N3320.53967 (17)1.5355 (7)0.6270 (2)0.057 (3)
N3290.42675 (17)0.7155 (6)0.7132 (2)0.062 (3)
N3340.56744 (16)1.4848 (6)0.6527 (2)0.054 (3)
N3300.45035 (17)1.2666 (7)0.6094 (2)0.062 (3)
N3220.39737 (16)0.9781 (6)0.3326 (2)0.054 (3)
N3020.10420 (16)0.0701 (6)0.1023 (2)0.056 (3)
N3330.54254 (17)1.4014 (6)0.6584 (2)0.055 (3)
N3030.09763 (18)0.2079 (6)0.0796 (2)0.065 (3)
N3310.47840 (17)1.4214 (7)0.6179 (3)0.064 (3)
N3150.26738 (17)0.3087 (7)0.2628 (3)0.062 (3)
N3360.5791 (2)1.7763 (7)0.6009 (3)0.063 (3)
N3140.27516 (16)0.4450 (7)0.2401 (3)0.063 (3)
C3990.5705 (2)1.3497 (7)0.6852 (3)0.054 (3)
N3250.43543 (18)0.7206 (6)0.4868 (2)0.066 (3)
N3050.09088 (19)0.3115 (7)0.0327 (3)0.072 (4)
N3210.36976 (18)1.0280 (7)0.3083 (3)0.063 (3)
C3980.55641 (19)1.5423 (7)0.6346 (2)0.049 (3)
O3A0.4771 (2)0.9704 (9)0.2079 (3)0.073 (4)0.7003
N3350.59027 (17)1.2306 (7)0.7269 (2)0.054 (3)