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

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; Hoshino et al., 2016). The technique employs crystalline, porous, metal–organic frameworks (MOFs) as a host into which small molecules can diffuse. Guest molecules adopt regular positions within the 3D framework, thereby providing the long-range ordering necessary for characterization via SCXRD, which provides atomic resolution molecular structure results. The key benefit of the method is compatibility with SCXRD analysis without the need for sample crystallization, which can take months for some molecules and may be impossible for others.

The first MOFs identified for use as CS hosts were the {[(ZnX₂)₃(tpt)₂·x(solvent)]_n} series, where X = Cl, Br and I, and tpt = 2,4,6-tris­(pyridin-4-yl)-1,3,5-triazine. The significant interest generated by this MOF has led to rapid expansion in the number of host systems identified as suitable for CS analysis. This has included covalent organic frameworks (COFs) and hydrogen-bonded frameworks with systems increasingly being developed for use with specific classes of compounds (Inokuma et al., 2016; Ning et al., 2016; Li et al., 2019; Lunn et al., 2020; Chen et al., 2022; Wada et al., 2024).

To date, the relatively generic applicability of the ZnX₂-tpt hosts has great versatility with a wide range of chemistries and means they are the most widely used for the CS technique. [Evidenced by work within our group, which has generated a CSD subset for CS structures, akin to that of the MOF subset available from CCDC (Moghadam et al., 2017).] The compatibility of the host with a wide range of guests can be rationalized by its intermolecular interactions: host–guest contacts can occur with pyridine and triazine rings, as well as ZnX₂ units. The variety of potential interactions enables guests to adopt regular positions within the pore without the requirement for specific chemical functionality. Some of the most notable applications have included the combination of CS with high-performance liquid chromatography for analysis of human metabolites, or the study of natural products that requires only nanograms of sample for molecular structure elucidation (Rosenberger et al., 2020; Inokuma et al., 2013). Two extensive recent reviews further discuss the underlying principles and applications of CS analysis (Zigon et al., 2021; Habib et al., 2022).

Although the CS method has added another tool to the arsenal of advanced crystallization methods, uptake has been limited to a handful of laboratories globally (Metherall et al., 2023). Significant proportions of work undertaken on CS analysis have been devoted to method development, including more efficient synthesis of host crystals, optimization of hardware and improvements to guest exchange strategies for reactive guests (Waldhart et al., 2016; Meurer et al., 2022; Sakurai et al., 2017). This branch of research has also examined the reliability of host–guest interactions to improve our understanding of analyte and host behaviours (Hayes et al., 2016; Carroll et al., 2023).

While these developments have enabled more effective use of the CS method for experienced crystallographers, there are still several issues which prevent its wider adoption. Two examples of these difficulties are optimization of guest-exchange conditions and quantifying the quality of the results.

The challenge of optimizing guest-exchange conditions for CS is best understood in the context of the iterative experimental approach which analytes are subjected to, illustrated in Fig. 1.

Figure 1 Workflow of the iterative experimental approach for the CS method.

Firstly, a CS host material is selected. This could be any of the range of discovered hosts, but for simplicity in this study is restricted to the ZnI₂-tpt framework. Choices must then be made regarding host solvent, analyte solvent, analyte concentration, exchange duration and exchange temperature, all of which, from our experience, have an influence on successful exchange and the quality of the result achieved.

Each soaking experiment takes a minimum of 24 h, after which data must be collected, processed and modelled before it can be determined if the outcome was successful or improved upon the previous result. This time-consuming process must then be repeated continuously until the guest compound has been successfully characterized. Often it is possible to at least partially model guests within a few iterations if the analyte is compatible with the CS method, but how does one know if the best possible result has been achieved at any particular stage? This is difficult to assess due to the significant variation of guest-exchange quality between different molecules, often resulting in reliance on intuition rather than quantitative indicators. Assessment is also complicated by failures, which may be due to host crystal defects rather than the selected experimental conditions, though this may be combatted by running experiments in triplicate to minimize the influence of `random' failures.

Several publications have addressed the issue that no single optimum experimental condition for guest exchange exists for all analytes (Sakurai et al., 2017; Wada et al., 2021). Their conclusions are that this is due primarily to variation in chemical reactivities, as well as molecular shape and size. However, is it possible to identify wider trends that can inform iterative experiments to achieve the best exchange in the fewest number of attempts?

To explore this idea, a statistical design of experiments (DoE) study was undertaken to investigate the exchange of a single analyte with 20 unique experimental conditions run in triplicate. DoE methodologies are commonly used in industrial applications, where a high number of variables need to be probed under time and budget constraints (Fisher, 1935; Yuangyai & Nembhard, 2010). From a practical perspective, DoE studies plan an array of experiments which vary multiple parameters simultaneously for efficient exploration of the experimental `landscape'. This contrasts to traditional iterative experiments which vary one factor at a time (OFAAT) and can produce collections of data that are not well suited for assessing wider trends and correlated effects.

For CS research, this represents the largest statistical study published to date and the extensive collection of data provides a basis for analysis of the three main experimental influences of CS experiments. These factors are exchange temperature, analyte concentration and exchange duration, and have become apparent based on extensive prior experience. The influence of these factors on successful guest exchange has enabled analysis of additive effects, assessing whether the overall impact of the two factors can be described by summation. This was followed by analysis of the crystallographic space group and unit-cell variation as an indicator for guest-exchange quality. Finally, a novel analyte structure grading system was developed to quantitatively assess outcomes with a view to defining when the best possible result has been obtained.

The molecular grading system is integrated into the crystallographic refinement procedure and relates guest geometry to equivalent geometry in structures of `pure' analytes determined by conventional SCXRD. It is designed to be used in combination with accepted crystallographic model validation and quality assessment tools and provides an informative metric that can be used to assess improvements in iterative experimental attempts. The system represents an approach to grading CS structures derived from our standardized method and will require development to extend applicability to more diverse crystallographic structures. The grading system offers non-CS specialists a numerical value as an indicator of the quality, and hence reliability, of the derived molecular structure of the analyte.

2. Methodology

The analyte material selected for this study was 2,6-di­meth­oxy-2′-hy­droxy­methyl­biphenyl and is shown in Fig. 2. The molecular structure of this compound, as determined by the CS method, was first reported in a previous systematic study and is referred to in both studies as benzyl bi­aryl alcohol – 8,12 – meth­oxy (BBA-8,12-OMe) (Carroll et al., 2023).

Figure 2 Molecular structure of 2,6-di­meth­oxy-2′-hy­droxy­methyl­biphenyl (BBA-8,12-OMe).

This analyte was chosen because of its efficient uptake into framework pores. The encapsulation process results in a change in crystallographic space group from that of the as-prepared host and enables multiple guest molecules to be modelled inside the framework. Additionally, the SCXRD characterization of a `pure' BBA-8,12-OMe crystal structure supports this study by providing reliable bond distances and angles which act as a foundation for the development of the geometric structure grading system. Future iterations will not rely on conventional SCXRD structures and are addressed in Section 4.

To trial the suitability of BBA-8,12-OMe for wider statistical analysis, a selection of scoping experiments were conducted to identify suitable design variables for the three main experimental factors: exchange temperature, analyte concentration and exchange duration. The factor levels chosen (shown in Table 1) are based on a mixture of scoping experiments and published conditions.

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). Note that host crystal size is believed to influence the observed results; this factor has not been accounted for in this work but is being investigated in detail in a separate study (see Section 4). The response variables or measured outcomes explored in this study were: the ability to resolve a guest molecule, the crystallographic space group/unit cell adopted and a numerical grade related to the quality of the guest-molecule model.

There can be multiple interpretations of what constitutes an `optimal' condition depending on the researcher's aims. For this study, we have chosen to target conditions that produce consistent successful results across all replicates and enable modelling of multiple guests with the best average grade.

The combination of three levels for each experimental factor would result in 27 unique experimental conditions and 81 total experiments when repeated in triplicate. This multilevel factorial study was reduced in size using the Minitab software and the generation of a factorial design selected according to D-optimality (Minitab LLC, 2021). Three optimal designs were generated for comparison and the corresponding statistical values are tabulated in Section S1 of the supporting information. It was determined that a study with 20 unique experiments run in triplicate (60 total experiments) represented the best compromise between statistical insight for two-factor influences and feasibility with time/resources. Trials for each replicate were randomized to reduce the confounding of uncontrolled and controlled factors.

The full list of experimental conditions is tabulated in Section S1 and further discussion of experimental procedure can be found in Sections S2 and S3. Crystallographic tables for all structures of BBA-8,12-OMe are shown in Section S5.

Assignment of structural grades for guests relied on geometric accuracy compared with conventional SCXRD data. It was possible to obtain suitable crystals of BBA-8,12-OMe via the encapsulated nanodroplet crystallisation (ENaCt) method, an advanced crystallization technique for small organic molecules (Tyler et al., 2020).

Guest molecules modelled within the CS framework often possess distortions of molecular geometries and significantly larger thermal ellipsoids than conventional SCXRD structures. To ensure adherence to the more reliably determined geometries, crystallographic restraints and constraints were applied to CS guest molecules. Restraints and constraints were applied consistently and in a progressive manner to all structures. The relevant target values for bond distances and angles are shown in Fig. 3.

Figure 3 Geometric values for BBA-8,12-OMe determined by conventional SCXRD (CCDC No. 2341226).

The stepwise application of restraints and constraints was essential for application to a grading system. The full details of the grading system, including a breakdown of the values assigned to restraints/constraints and an illustrative example, can be found in Section S4. In summary, individual guest-exchange sites are scored from 0.00 to 16.00, with lower scores representing higher quality data and a closer resemblance to conventional SCXRD data. Scores are additive, summing values attributed to bond geometries, crystallographic restraints/constraints and thermal parameters. The structural grading system has been successfully implemented for similar CS bi­aryl structures and other small molecules, highlighting its scope for application to all CS results, and potentially beyond.

3. Results and discussion

3.1. Guest-exchange rates and reliability

With the results of all 60 experiments, the ability to model BBA-8,12-OMe guests within the framework could be assessed. As the first response variable explored in the study, this metric offers an assessment of reliability for CS experiments. The success rate of experiments with respect to individual factors are illustrated in Fig. 4.

Figure 4 Single factor success rates for BBA-8,12-OMe guest exchange.

The first point of note is the relatively high number of failed guest exchanges: more than one third (35%) of experimental conditions resulted in data where no molecules of BBA-8,12-OMe could be resolved. Most of these failed experiments were associated with low exchange temperature (4°C) or middle exchange duration (48 h). It is notable that even for BBA-8,12-OMe, an analyte which has been identified as well suited to systematic study, there is still considerable inconsistency or variability in exchange into the CS host.

Investigation of trends for the three experimental factors highlights that exchange temperature appears to be the main effect, exhibiting a positive correlation between an increase in temperature and the ability to resolve guest molecules within the pore. This could be attributed to an increase in kinetic energy which drives more complete diffusion of BBA-8,12-OMe into the host framework. However, the relatively high P-value (0.1738) indicates that this might not be statistically significant, and it is therefore not possible to reject that this trend is a product of random error.

In comparison, analyte concentration and exchange duration exhibit a greater deviation away from linear positive correlations and have significantly higher accompanying P-values. Consequently, no statistically meaningful trends can be extrapolated from the influence of these single factors. To improve the insight into individual factors, more factor levels would be required.

The interplay of the three factors on successful exchange can be examined further with consideration of two factor influences, illustrated in Section S6. Most of these plots possess no clear correlation between successful exchange and relevant factors, this is further shown with regression statistics that cannot statistically validate apparent trends. These plots highlight the difficulty in assessing wider trends for CS data; experiments conducted under the same conditions can often have unreliable results and the resulting statistical metrics, such as P-values, are sensitive to this variability.

However, some insights are available for specific combinations of two-factor influences. For example, there is a strong positive correlation of temperature with low (1 mg ml⁻¹) analyte concentration, this suggests again that increased temperature and kinetic energy can be beneficial for more complete diffusion of analyte material. Similarly, longer exchange durations displayed a positive correlation at a 25°C exchange temperature. This may suggest that systems with lower kinetic energy may rely more heavily on longer exchange durations for successful diffusion and settling within the pores. Both trends are supported by P-values < 0.05, which indicate that it is unlikely these are observed because of random error and therefore their corresponding null hypotheses may be rejected.

Analysis of two-factor influences also enables some specific identification of favourable and unfavourable conditions for exchange (see Table 2).

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 ų, P2/n ≃ 16000 ų and C2/c ≃ 48000 ų. The unique forms can be analysed in combination with the design variables discussed in Section 3.1 and, furthermore, can be related to the efficiency of guest uptake or overall quality of guest exchange. To understand each of these crystallographic results, structural differences must be considered alongside their relationship to experimental variables.

Overlay of representative structures from each unique form indicates that relatively consistent locations and geometries were adopted by guests in the primary exchange site of all crystallographic forms. This was further corroborated by analysis of intermolecular interactions between the analyte molecule and the host framework, with full interaction tabulation presented in Section S9. An overlay of representative structures from each category is shown in Fig. 5.

Figure 5 Representative overlay of primary guest sites and host frameworks for the three crystallographic forms. C2/c (16k): green; P2/n: blue; C2/c (48k): red.

Variation between some of the crystallographic forms is more apparent through consideration of the number of guests resolved within the pore and the relative occupancy of these exchange sites, as summarized in Table 3.

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 ų), enabled by the breathable and interpenetrated nature of the host framework, but only one low-occupancy guest site is present.

In contrast, the P2/n and C2/c (48k) forms showcase more complete exchange through greater occupancy of the primary site and the potential to resolve a weaker secondary site. For C2/c (48k) there is also the potential for a unique tertiary site, closely related to the secondary site, but this is only observed once throughout the entire study.

To rationalize the differences between the P2/n and C2/c (48k) forms, a more detailed consideration of their respective secondary site locations and interactions is required. The full crystallographic analysis for these sites is presented in Section S7. In summary, the P2/n form possesses a secondary guest site which is located over a twofold symmetry axis and prioritizes interaction with the host framework. Conversely, the C2/c (48k) secondary site adopts a slightly different orientation which maximizes interaction with neighbouring guests and leads to adoption of the supercell form. Importantly, the location of the P2/n secondary guest necessitates additional crystallographic restraints and constraints, the consequences of which are explored further in Section 3.3.

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

Figure 6 Overall and single factor influences for crystallographic form adoption.

Overall, P2/n is the most common result with over half (51.3%) of the successful BBA-8,12-OMe exchanges adopting this form. This is followed by C2/c (48k) with 35.9% and finally C2/c (16k) with 12.8%. Similar to the trend for single factors (Fig. 4), the exchange temperature exhibits the most interesting influence. At higher temperature (50°C), P2/n is the overwhelmingly dominant form with C2/c (16k) only adopted 10.5% of the time and C2/c (48k) not present at all. There is then a major decrease in the P2/n form with the step to 25°C, this is primarily replaced with C2/c (48k) and this trend continues to 4°C where P2/n is no longer observed.

As previously discussed, P2/n and C2/c (48k) have comparable guest-exchange occupancies but differ in structural features of the secondary exchange sites. The correlation with temperature therefore suggests there is a kinetic barrier to adoption of the secondary site which interacts more reliably with the CS host and results in the P2/n form.

Although not the main effect for occurrence of crystallographic space groups, analyte concentration does have a direct relation to observation of the P2/n form. This follows the same trend as exchange temperature, with higher analyte concentration producing more P2/n structures. It may be inferred that a greater concentration gradient of the analyte surrounding the host crystal can also influence the diffusion mechanism of guest molecules into the CS host.

The classification of guest exchange into three unique forms presents another opportunity to assess the reliability of CS experiments: of the 20 unique experimental conditions, how many produced the same crystallographic result with the same number of guest molecules resolved?

Only two experiments achieved the same result for all three of the triplicate runs, these were 50°C|10 mg ml⁻¹|24 h and 50°C|10 mg ml⁻¹|96 h. An additional three experiments possessed the same crystallographic form but with variation in the number of guests resolved and these were 50°C|1 mg ml⁻¹|96 h, 50°C|5 mg ml⁻¹|96 h and 25°C|1 mg ml⁻¹|96 h. This again highlights that higher temperature and longer duration exchanges have greater reliability for success and consistent results. On the other hand, it demonstrates the very varied behaviour of CS experiments when conducted on a larger scale.

3.3. Quantitative structural grading system

Although crystallographic space group classification enables identification of differences, it does not convey the variation in quality between results. A quantitative structural grading system was therefore devised to distinguish between CS structure quality. The primary aim of this method is to present a simple and comparable metric, such that quality of data can be understood without having to factor in the guest exchange, data collection and model refinement stages.

Though a full description of the structural grading system can be found in Section S4, comparison of grades for P2/n and C2/c (48k) secondary sites highlights a useful application of the system. As shown previously in Table 3, these two crystallographic forms appear remarkably similar when considering efficiency of guest loading. However, the secondary exchange site for the P2/n form is located over a twofold symmetry axis. To model this site, considerably more restraints and constraints are required in comparison with C2/c (48k) and the exchange location also often results in the expansion or flattening of atomic displacement parameters.

These additional restraints and constraints are represented graphically in the supporting information, but it is difficult to quantify the difference in structure quality between sites in this form. In contrast, through application of the structural grading system, the quality of the relevant secondary site molecular structures (and in fact all guest exchanges) can be differentiated relatively easily as illustrated in Fig. 7. Full tabulation of analyte grades is shown in Section S10.

Figure 7 Box and whisker plot of analyte grades for the three crystallographic forms and their unique exchange sites.

This clearly showcases that C2/c (48k) secondary site structures are better defined and have a closer resemblance to conventional SCXRD structures. The extent to which these grades reflect the physical nature of the exchange sites can also be considered. The intervention with restraints and constraints is required for a standardized and extremely useful asymmetric unit representation. However, the frequency at which P2/n and C2/c secondary sites occur suggests that P2/n exhibits the more reliable exchange.

For P2/n, secondary site structures are observed 80% of the time, in comparison with only 40% for C2/c (48k) structures. The high occurrence of P2/n secondary site structures and their more reliable contact with the host framework (discussed in Section S7) suggests this site is better positionally stabilized. To investigate this further, analysis of interaction energies with the relevant host/guest molecules would be required and this is the subject of ongoing studies.

The grades for P2/n and C2/c (48k) primary exchange site structures are considerably better than those in C2/c (16k), which has a closer similarity to their respective secondary exchange site structures. This reflects the guest-exchange occupancy previously shown in Table 3 and, while this is influenced by the inclusion of occupancy as a quality indicator, it also highlights that sites with more complete exchange tend to have more accurate geometric features.

To further explore the viability of the structural grading system, evaluation with respect to single experimental factors was undertaken. This results in good agreement with conclusions drawn from both success rate and crystallographic form plots as highlighted in Figs. 8 and 9.

Figure 8 Scatterplot of analyte-grade relationship to variable exchange temperature.

Figure 9 Box and whisker plot of analyte-grade relationship to variable exchange temperature with components separated into crystallographic space groups.

These show that an increase in temperature results in worse secondary exchange site structure quality. This is primarily driven by the dominance of the P2/n form at higher temperature and the subsequent practical difficulty of modelling the guest over a twofold symmetry axis.

Further investigation of analyte grades with single and two-factor experimental influences highlights the mixed relationship between consistency of guest-exchange and guest-model quality. Although 50°C experiments have reliable guest exchange and exhibit the highest quality primary sites, 48 h experiments, which are rarely successful, achieve the best primary site grades of all three exchange durations explored in this study (Section S11).

The significant variation in quality of guest exchange for similar conditions and the challenge of reliability with the CS method is further emphasized by both the absence of trends from plots of two-factor influences with analyte grades and their lack of statistical significance (Section S12). These trends are severely influenced by the lack of guest exchange for 4°C and 48 h experiments (Table 2), because they provide no comparable data on guest quality. In relation to temperature, this can be explained by the lack of kinetic energy for diffusion of guest molecules, whereas the relationship with exchange duration appears to be more complex and requires further investigation.

Analyte grades for BBA-8,12-OMe guests were also compared with traditional crystallographic metrics, including R₁, wR₂, I/σ etc. The aim of this investigation was to identify a statistical metric which may act as an indicator for higher quality guest exchange. The comparative plot for R₁ is shown in Fig. 10 and corresponding graphs can be found in Section S13.

Figure 10 Scatterplot of analyte-grade relationship to R1 (%).

The scatterplot features a weak negative correlation between R₁ and the quality of the secondary exchange site. This is further corroborated by a similar trend for R_int (Section S13) and highlights the importance of adopting this style of grading system that can empower researchers to report geometrically accurate structures which possess higher R values. This analysis complements the work of Spek (2018), who first explored the relationship between structural validity and traditional crystallographic metrics for CS data. In agreement with Spek's analysis, many crystallographic metrics do not possess statistically significant trends with respect to analyte grades. This is primarily caused by the minor contribution of the guest molecule to the diffraction pattern, and the subsequent influence they have on refinement statistics can be negligible compared with the dominant host framework which contains heavier elements.

3.3.1. Application of optimal conditions

Although only limited insights could be made into guest quality trends, it was still possible to identify the optimal conditions for exchange of BBA-8,12-OMe into the CS host. This was 50°C|10 mg ml⁻¹|96 h because of its consistent success across all replicates and the high-quality of multiple guest models. Contrastingly, one of the worst combinations of conditions for guest exchange was found to be 4°C|10 mg ml⁻¹|96 h which had inconsistent success but did enable characterization of low-quality guest sites. This once again reiterates the influential role temperature has on this specific system.

Although previous research indicates that optimal exchange conditions can be highly dependent on the chosen guest molecule, as a validation of these findings, the `best' and `worst' conditions were applied to a structurally similar, small organic analyte. This enables the application of the quantitative structural grading system to assess for similar experimental trends in other guests, even if they are not fully optimized. Previous experiments conducted in our laboratory indicated variable soaking behaviour for 4-methyl­benzo­phenone (Fig. 11) and it was therefore chosen for the application of this approach.

Figure 11 Molecular structure of 4-methyl­benzo­phenone.

Full crystallographic details of 4-methyl­benzo­phenone structures, including application of crystallographic restraints/constraints and structural grading scores, can be found in Section S14.

4-methyl­benzo­phenone displays similar experimental trends to BBA-8,12-OMe: higher temperature soaks exhibited more consistency for guest exchange while lower temperature experiments were unable to resolve any guests. Interestingly, the experiments conducted at 4°C did exhibit some clear signs of guest uptake even though no guests could be modelled, this is discussed in Section S15.

As observed with BBA-8,12-OMe, efficient uptake of 4-methyl­benzo­phenone into the host framework resulted in a reduction of crystallographic symmetry (C2/c to P1). This feature has been identified for a number of highly compatible analytes, such as the anthelminthic drug α-santonin (Hoshino et al., 2016). These changes, in comparison with traditional crystallographic metrics, offer some of the most reliable indications that guest exchange has occurred with high efficiency and, consequently, that guests can be modelled with geometric accuracy and fewer restraints/constraints.

In the case of 4-methyl­benzo­phenone, two unit cells are observed for successful exchange: P1 ≃ 8000 ų and P1 ≃ 16000 ų. The P1 (8k) form possesses two unique exchange sites with structures exhibiting an average grading score of 4.59, which represents a higher quality exchange than most experiments conducted for BBA-8,12-OMe. The P1 (16k) form possesses ten unique exchange sites with an average score of 4.71. This structure displayed greater variation of guest exchange quality, with the best-defined sites achieving scores of 1.50 and 1.69, while the weakest sites scored 10.00 and 10.13. Comparison of scores for future studies will depend largely on the aims of a study; however, it is expected that achieving the single highest-quality site may be most desirable. Further analysis of the crystallographic results can be found in Section S15.

Although these experimental conditions may well not be the `optimal' exchange parameters for 4-methyl­benzo­phenone, they do highlight that experimental trends for structurally similar molecules can provide a useful starting point for investigation. These findings will therefore speed up the iterative experimental procedure and will be particularly useful for studies examining multiple types of CS host simultaneously.

4. Conclusions and future work

Application of statistical DoE principles to CS experiments has explored three responses, each highlighting the significant variability in the CS method and the importance of optimizing experimental conditions to achieve high-quality molecular structure characterization.

We have shown for BBA-8,12-OMe that exchange temperature is the main effect for successful exchange and ordering of guests within the CS host. These exchanges are observed in three different crystallographic forms which enabled preliminary categorization of exchange efficiency and geometric accuracy. Here it was shown that, while exchange temperature had the most evident influence, analyte concentration also impacted the crystallographic form adopted.

To further analyse these results, a novel grading system integrated into the crystallographic refinement procedure has been developed. This system provides a simple metric for representation of data quality to both specialist and non-specialist researchers who may utilize the CS method in their work. This represents a significant improvement from previous CS practices, where guest occupancy was used as an isolated, and often ineffective, quality indicator.

Complementary analysis was obtained for a structurally similar, small organic molecule and demonstrated that optimal conditions can be analyte specific, but still have useful applications for minimizing iterative experimentation on previously unexplored materials.

Further statistical studies which implement DoE principles are currently being undertaken to investigate the influence of host crystal size. This work has notable possible applications to three-dimensional electron diffraction, where nanocrystals have the potential to revolutionize the approach to CS experiments.

Future developments of the structural grading system will introduce scores for more restraints/constraints commonly available to researchers and apply more structural descriptors, such as analysis of local electron density maps for guest-exchange sites. Development of an automated script for calculating molecule grades will be undertaken following community feedback on relative scores and other features. Alongside this, future iterations will also implement database derived geometric libraries, such as the CCDC Mogul software, which will eliminate the use of conventional SCXRD data as reference material (Bruno et al., 2004; Cottrell et al., 2012). Wider adoption of the system and accumulation of data into a comprehensive library may allow the quantitative grading system to be applied more broadly when informing researchers, i.e. whether their data is suitable for accurate, detailed conformational analysis or provides reliable molecular connectivity only.

5. Related literature

The following references are cited in the supporting information: Dolomanov et al. (2009); Groom et al. (2016); Kutzke et al. (1996); Sheldrick (2015); Spek (2003).

Supporting information

Computing details

(2',6'dimethoxy-[1,1'-biphenyl]-2-yl)methanol (BBA_8_12_OMe)

Crystal data

C15H16O3	F(000) = 2080
Mr = 244.28	Dx = 1.316 Mg m^−3
Monoclinic, I2/a	Cu Kα radiation, λ = 1.54184 Å
a = 23.913 (2) Å	Cell parameters from 1441 reflections
b = 7.6350 (7) Å	θ = 3.2–63.7°
c = 27.048 (2) Å	µ = 0.74 mm^−1
β = 93.244 (7)°	T = 100 K
V = 4930.4 (8) Å^3	Needle, colourless
Z = 16	0.13 × 0.02 × 0.02 mm

Data collection

Rigaku 007HF diffractometer equipped with Arc)Sec VHF Varimax confocal mirrors and a UG2 goniometer and HyPix Arc-100 detector	7946 measured reflections
Radiation source: Rotating anode, Rigaku 007 HF	7946 independent reflections
Arc)Sec VHF Varimax focusing mirrors monochromator	4183 reflections with I > 2σ(I)
Detector resolution: 10 pixels mm^-1	θmax = 69.7°, θmin = 3.3°
profile data from ω–scans	h = −28→28
Absorption correction: analytical CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.	k = −9→7
Tmin = 0.949, Tmax = 0.987	l = −32→32

Refinement

Refinement on F^2	Primary atom site location: iterative
Least-squares matrix: full	Hydrogen site location: mixed
R[F^2 > 2σ(F^2)] = 0.080	H atoms treated by a mixture of independent and constrained refinement
wR(F^2) = 0.246	w = 1/[σ^2(Fo^2) + (0.1039P)^2 + 7.8365P] where P = (Fo^2 + 2Fc^2)/3
S = 1.06	(Δ/σ)max = 0.001
7946 reflections	Δρmax = 0.30 e Å^−3
448 parameters	Δρmin = −0.31 e Å^−3
0 restraints

Special details

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 (Ų)

	x	y	z	Uiso*/Ueq
O3B	0.33085 (16)	0.6817 (5)	0.33454 (13)	0.0427 (10)
O2A	0.40803 (16)	0.2791 (5)	0.07534 (13)	0.0427 (10)
O3A	0.26497 (16)	0.3239 (5)	0.18543 (13)	0.0420 (10)
O2B	0.42776 (16)	0.7141 (5)	0.48846 (13)	0.0460 (11)
O1A	0.45208 (17)	0.3341 (6)	0.24675 (14)	0.0496 (11)
H1AA	0.458067	0.424433	0.263959	0.074*
O1B	0.46910 (17)	0.6339 (6)	0.29712 (14)	0.0492 (11)
H1BA	0.496094	0.682441	0.284002	0.074*
C4A	0.3570 (2)	0.1439 (8)	0.15670 (19)	0.0363 (13)
C4B	0.4095 (2)	0.8502 (8)	0.39547 (18)	0.0354 (13)
C12B	0.3353 (2)	0.6174 (7)	0.38208 (19)	0.0358 (13)
C2A	0.3675 (2)	−0.1722 (9)	0.1607 (2)	0.0444 (15)
C12A	0.2859 (2)	0.3838 (7)	0.14239 (19)	0.0361 (13)
C1B	0.4680 (3)	1.1440 (9)	0.3654 (2)	0.0410 (14)
C5B	0.4558 (2)	0.8298 (8)	0.36675 (18)	0.0382 (14)
C6B	0.4850 (3)	0.9804 (8)	0.3524 (2)	0.0400 (14)
C3A	0.3493 (2)	−0.0226 (8)	0.1357 (2)	0.0400 (14)
C3B	0.3934 (3)	1.0192 (8)	0.4085 (2)	0.0393 (14)
C11A	0.2608 (3)	0.5169 (8)	0.1135 (2)	0.0404 (14)
C1A	0.3928 (3)	−0.1567 (9)	0.2077 (2)	0.0439 (15)
C8A	0.3590 (2)	0.3603 (8)	0.08583 (19)	0.0378 (13)
C8B	0.3848 (2)	0.6339 (8)	0.46092 (19)	0.0376 (13)
C7A	0.3343 (2)	0.2996 (7)	0.12847 (19)	0.0383 (14)
C11B	0.3017 (3)	0.4832 (8)	0.3990 (2)	0.0413 (14)
C2B	0.4220 (3)	1.1665 (9)	0.3932 (2)	0.0421 (14)
C7B	0.3766 (2)	0.6980 (7)	0.4130 (2)	0.0369 (13)
C9B	0.3518 (3)	0.5010 (8)	0.4790 (2)	0.0441 (15)
C13A	0.3955 (3)	0.3324 (9)	0.2282 (3)	0.0465 (16)
C10B	0.3106 (3)	0.4282 (8)	0.4476 (2)	0.0425 (15)
C15B	0.2902 (3)	0.6046 (9)	0.3007 (2)	0.0428 (15)
C5A	0.3837 (2)	0.1582 (8)	0.2037 (2)	0.0403 (14)
C6A	0.4012 (3)	0.0037 (9)	0.2289 (2)	0.0438 (15)
C13B	0.4755 (3)	0.6536 (9)	0.3500 (2)	0.0426 (14)
C9A	0.3347 (3)	0.4932 (8)	0.0565 (2)	0.0426 (15)
C14A	0.4402 (3)	0.3541 (10)	0.0374 (2)	0.0460 (16)
C10A	0.2857 (3)	0.5692 (8)	0.0710 (2)	0.0449 (15)
C15A	0.2149 (3)	0.4018 (9)	0.2012 (2)	0.0444 (15)
C14B	0.4435 (3)	0.6412 (11)	0.5361 (2)	0.0522 (18)
H1B	0.4879 (19)	1.229 (7)	0.3516 (16)	0.019 (13)*
H13C	0.451 (2)	0.562 (9)	0.363 (2)	0.050 (18)*
H14A	0.448 (2)	0.462 (8)	0.0435 (19)	0.033 (16)*
H1A	0.404 (2)	−0.262 (9)	0.225 (2)	0.051 (18)*
H14B	0.421 (2)	0.333 (7)	0.003 (2)	0.034 (14)*
H2B	0.409 (2)	1.294 (8)	0.4028 (19)	0.048 (17)*
H11B	0.272 (2)	0.428 (8)	0.374 (2)	0.048 (17)*
H6A	0.421 (2)	0.018 (7)	0.2625 (19)	0.037 (15)*
H15A	0.208 (2)	0.349 (8)	0.234 (2)	0.038 (15)*
H3B	0.362 (3)	1.033 (9)	0.429 (2)	0.055 (19)*
H10A	0.2680 (19)	0.664 (7)	0.0490 (17)	0.026 (13)*
H14C	0.476 (3)	0.281 (9)	0.037 (2)	0.060 (19)*
H6B	0.518 (2)	0.965 (6)	0.3312 (16)	0.023 (13)*
H14D	0.411 (2)	0.665 (8)	0.560 (2)	0.047 (16)*
H15D	0.299 (2)	0.476 (9)	0.2998 (19)	0.043 (16)*
H14E	0.476 (2)	0.709 (8)	0.547 (2)	0.048 (17)*
H13D	0.515 (2)	0.635 (7)	0.3627 (18)	0.036 (14)*
H15E	0.252 (2)	0.627 (7)	0.3128 (18)	0.035 (15)*
H10B	0.285 (2)	0.348 (8)	0.4632 (19)	0.038 (15)*
H13A	0.389 (3)	0.425 (10)	0.205 (3)	0.08 (2)*
H2A	0.363 (2)	−0.287 (8)	0.143 (2)	0.046 (16)*
H15B	0.182 (2)	0.379 (7)	0.176 (2)	0.042 (16)*
H3A	0.327 (2)	−0.027 (7)	0.101 (2)	0.042 (15)*
H14F	0.451 (3)	0.523 (11)	0.534 (3)	0.07 (3)*
H13B	0.372 (3)	0.363 (9)	0.257 (2)	0.07 (2)*
H9B	0.355 (2)	0.464 (8)	0.511 (2)	0.053 (18)*
H15C	0.218 (2)	0.538 (9)	0.2067 (19)	0.043 (16)*
H11A	0.227 (2)	0.568 (8)	0.125 (2)	0.046 (17)*
H15F	0.298 (2)	0.651 (9)	0.268 (2)	0.057 (18)*
H9A	0.354 (3)	0.530 (9)	0.025 (2)	0.065 (19)*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
O3B	0.054 (2)	0.036 (3)	0.037 (2)	−0.0052 (19)	−0.0096 (17)	−0.0012 (18)
O2A	0.054 (2)	0.034 (3)	0.040 (2)	0.001 (2)	0.0043 (18)	0.0020 (18)
O3A	0.050 (2)	0.035 (3)	0.041 (2)	0.002 (2)	0.0056 (17)	0.0023 (18)
O2B	0.061 (3)	0.038 (3)	0.038 (2)	−0.006 (2)	−0.0075 (19)	0.0040 (18)
O1A	0.060 (3)	0.040 (3)	0.047 (2)	−0.004 (2)	−0.0092 (19)	−0.010 (2)
O1B	0.067 (3)	0.034 (3)	0.046 (2)	−0.004 (2)	−0.0007 (19)	−0.0094 (19)
C4A	0.040 (3)	0.029 (3)	0.039 (3)	−0.001 (3)	0.002 (2)	0.004 (3)
C4B	0.047 (3)	0.027 (3)	0.031 (3)	−0.005 (3)	−0.007 (2)	0.001 (2)
C12B	0.046 (3)	0.024 (3)	0.037 (3)	0.004 (3)	0.002 (2)	0.002 (2)
C2A	0.050 (4)	0.034 (4)	0.049 (3)	0.004 (3)	−0.001 (3)	0.000 (3)
C12A	0.049 (3)	0.024 (3)	0.035 (3)	−0.003 (3)	−0.002 (2)	0.000 (2)
C1B	0.051 (4)	0.036 (4)	0.036 (3)	−0.005 (3)	−0.001 (3)	0.003 (3)
C5B	0.053 (3)	0.026 (3)	0.034 (3)	0.001 (3)	−0.007 (3)	0.000 (2)
C6B	0.053 (4)	0.028 (4)	0.039 (3)	−0.003 (3)	0.005 (3)	−0.001 (3)
C3A	0.050 (3)	0.030 (4)	0.039 (3)	−0.002 (3)	0.001 (3)	0.000 (3)
C3B	0.048 (3)	0.031 (4)	0.037 (3)	0.002 (3)	−0.006 (3)	−0.002 (3)
C11A	0.050 (4)	0.026 (4)	0.044 (3)	0.000 (3)	−0.002 (3)	−0.002 (3)
C1A	0.054 (4)	0.028 (4)	0.049 (3)	0.004 (3)	−0.002 (3)	0.007 (3)
C8A	0.047 (3)	0.030 (4)	0.036 (3)	0.003 (3)	−0.002 (2)	−0.002 (3)
C8B	0.048 (3)	0.029 (4)	0.035 (3)	−0.003 (3)	−0.002 (2)	0.001 (3)
C7A	0.053 (3)	0.026 (4)	0.035 (3)	−0.007 (3)	−0.006 (2)	0.000 (2)
C11B	0.051 (4)	0.026 (3)	0.046 (3)	0.001 (3)	0.000 (3)	−0.003 (3)
C2B	0.052 (4)	0.034 (4)	0.039 (3)	−0.003 (3)	−0.008 (3)	0.002 (3)
C7B	0.041 (3)	0.027 (3)	0.043 (3)	0.005 (3)	0.004 (2)	−0.001 (3)
C9B	0.058 (4)	0.035 (4)	0.039 (3)	−0.001 (3)	0.007 (3)	0.003 (3)
C13A	0.056 (4)	0.034 (4)	0.048 (4)	−0.001 (3)	−0.009 (3)	−0.008 (3)
C10B	0.056 (4)	0.027 (4)	0.044 (3)	0.000 (3)	0.004 (3)	0.002 (3)
C15B	0.053 (4)	0.034 (4)	0.041 (3)	−0.005 (3)	−0.002 (3)	−0.002 (3)
C5A	0.043 (3)	0.032 (4)	0.045 (3)	0.000 (3)	0.002 (3)	−0.003 (3)
C6A	0.052 (4)	0.036 (4)	0.042 (3)	0.000 (3)	−0.004 (3)	0.006 (3)
C13B	0.054 (4)	0.032 (4)	0.042 (3)	0.001 (3)	0.003 (3)	−0.001 (3)
C9A	0.054 (4)	0.039 (4)	0.034 (3)	−0.003 (3)	0.000 (3)	−0.004 (3)
C14A	0.059 (4)	0.036 (4)	0.044 (4)	−0.002 (4)	0.008 (3)	0.003 (3)
C10A	0.062 (4)	0.030 (4)	0.041 (3)	0.001 (3)	−0.011 (3)	0.003 (3)
C15A	0.053 (4)	0.036 (4)	0.044 (4)	0.004 (3)	0.005 (3)	0.001 (3)
C14B	0.073 (5)	0.044 (5)	0.037 (3)	−0.012 (4)	−0.013 (3)	0.009 (3)

Geometric parameters (Å, º)

O3B—C12B	1.375 (6)	C11A—H11A	0.96 (6)
O3B—C15B	1.424 (7)	C1A—C6A	1.363 (9)
O2A—C8A	1.371 (6)	C1A—H1A	0.96 (6)
O2A—C14A	1.436 (7)	C8A—C7A	1.404 (7)
O3A—C12A	1.371 (6)	C8A—C9A	1.393 (8)
O3A—C15A	1.424 (7)	C8B—C7B	1.389 (7)
O2B—C8B	1.378 (6)	C8B—C9B	1.391 (8)
O2B—C14B	1.433 (7)	C11B—C10B	1.383 (8)
O1A—H1AA	0.8400	C11B—H11B	1.04 (6)
O1A—C13A	1.417 (7)	C2B—H2B	1.06 (6)
O1B—H1BA	0.8400	C9B—C10B	1.382 (8)
O1B—C13B	1.437 (7)	C9B—H9B	0.92 (6)
C4A—C3A	1.401 (8)	C13A—C5A	1.505 (8)
C4A—C7A	1.498 (8)	C13A—H13A	0.95 (8)
C4A—C5A	1.394 (7)	C13A—H13B	1.03 (7)
C4B—C5B	1.397 (8)	C10B—H10B	0.97 (6)
C4B—C3B	1.397 (8)	C15B—H15D	1.01 (6)
C4B—C7B	1.494 (8)	C15B—H15E	1.00 (5)
C12B—C11B	1.395 (8)	C15B—H15F	0.97 (6)
C12B—C7B	1.401 (7)	C5A—C6A	1.415 (8)
C2A—C3A	1.386 (8)	C6A—H6A	1.00 (5)
C2A—C1A	1.379 (8)	C13B—H13C	0.98 (6)
C2A—H2A	1.00 (6)	C13B—H13D	1.00 (5)
C12A—C11A	1.396 (8)	C9A—C10A	1.383 (8)
C12A—C7A	1.394 (8)	C9A—H9A	1.02 (6)
C1B—C6B	1.366 (8)	C14A—H14A	0.86 (6)
C1B—C2B	1.376 (8)	C14A—H14B	1.02 (5)
C1B—H1B	0.90 (5)	C14A—H14C	1.03 (7)
C5B—C6B	1.411 (8)	C10A—H10A	1.02 (5)
C5B—C13B	1.504 (8)	C15A—H15A	0.99 (5)
C6B—H6B	1.02 (5)	C15A—H15B	1.01 (6)
C3A—H3A	1.05 (5)	C15A—H15C	1.05 (6)
C3B—C2B	1.392 (8)	C14B—H14D	1.06 (6)
C3B—H3B	0.97 (6)	C14B—H14E	0.97 (6)
C11A—C10A	1.383 (8)	C14B—H14F	0.92 (8)
C12B—O3B—C15B	117.9 (5)	C12B—C7B—C4B	121.2 (5)
C8A—O2A—C14A	117.8 (5)	C8B—C7B—C4B	121.4 (5)
C12A—O3A—C15A	117.8 (5)	C8B—C7B—C12B	117.3 (5)
C8B—O2B—C14B	117.6 (5)	C8B—C9B—H9B	122 (4)
C13A—O1A—H1AA	109.5	C10B—C9B—C8B	118.4 (6)
C13B—O1B—H1BA	109.5	C10B—C9B—H9B	119 (4)
C3A—C4A—C7A	118.5 (5)	O1A—C13A—C5A	108.4 (5)
C5A—C4A—C3A	119.0 (5)	O1A—C13A—H13A	110 (4)
C5A—C4A—C7A	122.5 (5)	O1A—C13A—H13B	107 (4)
C5B—C4B—C7B	122.5 (5)	C5A—C13A—H13A	111 (5)
C3B—C4B—C5B	118.7 (5)	C5A—C13A—H13B	116 (4)
C3B—C4B—C7B	118.8 (5)	H13A—C13A—H13B	105 (6)
O3B—C12B—C11B	123.7 (5)	C11B—C10B—H10B	123 (3)
O3B—C12B—C7B	114.5 (5)	C9B—C10B—C11B	121.9 (6)
C11B—C12B—C7B	121.8 (5)	C9B—C10B—H10B	115 (3)
C3A—C2A—H2A	117 (3)	O3B—C15B—H15D	106 (3)
C1A—C2A—C3A	119.2 (6)	O3B—C15B—H15E	109 (3)
C1A—C2A—H2A	123 (3)	O3B—C15B—H15F	106 (4)
O3A—C12A—C11A	123.6 (5)	H15D—C15B—H15E	112 (5)
O3A—C12A—C7A	115.0 (5)	H15D—C15B—H15F	106 (5)
C7A—C12A—C11A	121.4 (5)	H15E—C15B—H15F	117 (5)
C6B—C1B—C2B	120.9 (6)	C4A—C5A—C13A	122.4 (5)
C6B—C1B—H1B	112 (3)	C4A—C5A—C6A	118.8 (5)
C2B—C1B—H1B	126 (3)	C6A—C5A—C13A	118.8 (5)
C4B—C5B—C6B	118.8 (5)	C1A—C6A—C5A	120.8 (6)
C4B—C5B—C13B	122.6 (5)	C1A—C6A—H6A	122 (3)
C6B—C5B—C13B	118.6 (5)	C5A—C6A—H6A	117 (3)
C1B—C6B—C5B	121.1 (6)	O1B—C13B—C5B	112.1 (5)
C1B—C6B—H6B	121 (3)	O1B—C13B—H13C	105 (3)
C5B—C6B—H6B	118 (3)	O1B—C13B—H13D	112 (3)
C4A—C3A—H3A	116 (3)	C5B—C13B—H13C	109 (4)
C2A—C3A—C4A	121.3 (5)	C5B—C13B—H13D	109 (3)
C2A—C3A—H3A	123 (3)	H13C—C13B—H13D	110 (5)
C4B—C3B—H3B	119 (4)	C8A—C9A—H9A	119 (4)
C2B—C3B—C4B	121.6 (6)	C10A—C9A—C8A	118.5 (5)
C2B—C3B—H3B	120 (4)	C10A—C9A—H9A	123 (4)
C12A—C11A—H11A	116 (3)	O2A—C14A—H14A	112 (4)
C10A—C11A—C12A	119.0 (6)	O2A—C14A—H14B	111 (3)
C10A—C11A—H11A	125 (3)	O2A—C14A—H14C	106 (3)
C2A—C1A—H1A	118 (4)	H14A—C14A—H14B	114 (5)
C6A—C1A—C2A	120.8 (6)	H14A—C14A—H14C	110 (5)
C6A—C1A—H1A	121 (4)	H14B—C14A—H14C	104 (4)
O2A—C8A—C7A	115.2 (5)	C11A—C10A—H10A	120 (3)
O2A—C8A—C9A	123.0 (5)	C9A—C10A—C11A	121.6 (6)
C9A—C8A—C7A	121.8 (5)	C9A—C10A—H10A	118 (3)
O2B—C8B—C7B	114.1 (5)	O3A—C15A—H15A	106 (3)
O2B—C8B—C9B	123.6 (5)	O3A—C15A—H15B	111 (3)
C7B—C8B—C9B	122.2 (5)	O3A—C15A—H15C	114 (3)
C12A—C7A—C4A	120.8 (5)	H15A—C15A—H15B	112 (4)
C12A—C7A—C8A	117.6 (5)	H15A—C15A—H15C	107 (4)
C8A—C7A—C4A	121.5 (5)	H15B—C15A—H15C	108 (4)
C12B—C11B—H11B	118 (3)	O2B—C14B—H14D	109 (3)
C10B—C11B—C12B	118.3 (6)	O2B—C14B—H14E	104 (3)
C10B—C11B—H11B	124 (3)	O2B—C14B—H14F	112 (4)
C1B—C2B—C3B	118.9 (6)	H14D—C14B—H14E	108 (5)
C1B—C2B—H2B	120 (3)	H14D—C14B—H14F	110 (6)
C3B—C2B—H2B	121 (3)	H14E—C14B—H14F	114 (6)
O3B—C12B—C11B—C10B	179.2 (5)	C11A—C12A—C7A—C4A	−173.1 (5)
O3B—C12B—C7B—C4B	4.4 (7)	C11A—C12A—C7A—C8A	3.8 (8)
O3B—C12B—C7B—C8B	−177.4 (5)	C1A—C2A—C3A—C4A	1.3 (9)
O2A—C8A—C7A—C4A	−6.5 (8)	C8A—C9A—C10A—C11A	0.2 (9)
O2A—C8A—C7A—C12A	176.7 (5)	C8B—C9B—C10B—C11B	0.5 (9)
O2A—C8A—C9A—C10A	−178.6 (5)	C7A—C4A—C3A—C2A	−177.6 (5)
O3A—C12A—C11A—C10A	179.2 (5)	C7A—C4A—C5A—C13A	−4.6 (8)
O3A—C12A—C7A—C4A	5.8 (7)	C7A—C4A—C5A—C6A	176.5 (5)
O3A—C12A—C7A—C8A	−177.3 (5)	C7A—C12A—C11A—C10A	−2.0 (9)
O2B—C8B—C7B—C4B	−4.6 (8)	C7A—C8A—C9A—C10A	1.7 (9)
O2B—C8B—C7B—C12B	177.3 (5)	C11B—C12B—C7B—C4B	−175.5 (5)
O2B—C8B—C9B—C10B	−178.8 (5)	C11B—C12B—C7B—C8B	2.6 (8)
O1A—C13A—C5A—C4A	−131.7 (6)	C2B—C1B—C6B—C5B	0.4 (8)
O1A—C13A—C5A—C6A	47.1 (7)	C7B—C4B—C5B—C6B	−179.0 (5)
C4A—C5A—C6A—C1A	0.7 (9)	C7B—C4B—C5B—C13B	1.7 (8)
C4B—C5B—C6B—C1B	−1.2 (8)	C7B—C4B—C3B—C2B	−179.7 (5)
C4B—C5B—C13B—O1B	114.1 (6)	C7B—C12B—C11B—C10B	−0.8 (9)
C4B—C3B—C2B—C1B	−1.4 (8)	C7B—C8B—C9B—C10B	1.5 (9)
C12B—C11B—C10B—C9B	−0.8 (9)	C9B—C8B—C7B—C4B	175.1 (5)
C2A—C1A—C6A—C5A	0.7 (9)	C9B—C8B—C7B—C12B	−3.0 (8)
C12A—C11A—C10A—C9A	−0.1 (9)	C13A—C5A—C6A—C1A	−178.2 (6)
C5B—C4B—C3B—C2B	0.6 (8)	C15B—O3B—C12B—C11B	−1.0 (8)
C5B—C4B—C7B—C12B	−81.8 (7)	C15B—O3B—C12B—C7B	179.1 (5)
C5B—C4B—C7B—C8B	100.1 (6)	C5A—C4A—C3A—C2A	0.1 (8)
C6B—C1B—C2B—C3B	0.9 (8)	C5A—C4A—C7A—C12A	−72.9 (7)
C6B—C5B—C13B—O1B	−65.2 (7)	C5A—C4A—C7A—C8A	110.4 (6)
C3A—C4A—C7A—C12A	104.7 (6)	C13B—C5B—C6B—C1B	178.2 (5)
C3A—C4A—C7A—C8A	−72.0 (7)	C9A—C8A—C7A—C4A	173.2 (5)
C3A—C4A—C5A—C13A	177.8 (5)	C9A—C8A—C7A—C12A	−3.6 (8)
C3A—C4A—C5A—C6A	−1.0 (8)	C14A—O2A—C8A—C7A	−169.8 (5)
C3A—C2A—C1A—C6A	−1.7 (9)	C14A—O2A—C8A—C9A	10.5 (8)
C3B—C4B—C5B—C6B	0.7 (7)	C15A—O3A—C12A—C11A	0.2 (8)
C3B—C4B—C5B—C13B	−178.7 (5)	C15A—O3A—C12A—C7A	−178.6 (5)
C3B—C4B—C7B—C12B	98.5 (6)	C14B—O2B—C8B—C7B	−172.3 (6)
C3B—C4B—C7B—C8B	−79.6 (7)	C14B—O2B—C8B—C9B	8.0 (9)

(2',6'-dimethoxy-[1,1'-biphenyl]-2-yl)methanol (absorbed in crystalline sponge) (4_1_24a)

Crystal data

C115.572H79.804I18N36O1.514Zn9	F(000) = 18091
Mr = 4869.59	Dx = 1.339 Mg m^−3
Monoclinic, C2/c	Cu Kα radiation, λ = 1.54184 Å
a = 78.549 (10) Å	Cell parameters from 5081 reflections
b = 14.9682 (8) Å	θ = 2.3–70.1°
c = 41.688 (3) Å	µ = 19.31 mm^−1
β = 99.709 (11)°	T = 100 K
V = 48312 (8) Å^3	Block, light yellow
Z = 8	0.26 × 0.23 × 0.11 mm

Data collection

Rigaku 007HF equipped with Varimax confocal mirrors and a UG2 goniometer and HyPix 6000HE detector diffractometer	43775 independent reflections
Radiation source: Rotating anode, Rigaku 007 HF	29042 reflections with I > 2σ(I)
Varimax focusing mirrors monochromator	Rint = 0.093
Detector resolution: 10 pixels mm^-1	θmax = 68.3°, θmin = 2.3°
profile data from ω–scans	h = −93→94
Absorption correction: analytical CrysAlisPro 1.171.41.89a (Rigaku Oxford Diffraction, 2020) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.	k = −17→14
Tmin = 0.043, Tmax = 0.274	l = −50→41
146635 measured reflections

Refinement

Refinement on F^2	Primary atom site location: dual
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.174	H-atom parameters constrained
wR(F^2) = 0.500	w = 1/[σ^2(Fo^2) + (0.2254P)^2 + 2478.5P] where P = (Fo^2 + 2Fc^2)/3
S = 1.03	(Δ/σ)max = 0.004
43775 reflections	Δρmax = 1.57 e Å^−3
1877 parameters	Δρmin = −1.11 e Å^−3
958 restraints

Special details

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 (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
I303	0.41422 (7)	−0.4965 (3)	0.74128 (15)	0.075 (2)	0.51 (2)
I416	0.04800 (10)	1.3832 (8)	0.2129 (3)	0.059 (2)	0.2148
I415	0.0961 (3)	1.4854 (10)	0.2643 (5)	0.1178 (15)	0.2148
I306	0.37874 (9)	−0.3998 (5)	0.40042 (17)	0.0909 (17)	0.533 (16)
I304	0.36529 (7)	−0.3442 (6)	0.74383 (19)	0.087 (2)	0.51 (2)
I309	0.24669 (7)	0.01909 (15)	0.39631 (7)	0.1218 (14)	0.845 (8)
I413	0.22626 (16)	0.9679 (9)	0.2747 (3)	0.120 (4)*	0.184 (6)
I317	0.0798 (2)	0.5110 (4)	0.05472 (18)	0.255 (9)	0.4481
I305	0.43317 (10)	−0.5021 (3)	0.43220 (16)	0.1004 (19)	0.533 (16)
I310	0.19792 (4)	0.1670 (3)	0.40513 (8)	0.1245 (13)	0.845 (8)
I414	0.22948 (16)	0.9406 (10)	0.1694 (4)	0.123 (5)*	0.184 (6)
I312	0.21794 (6)	0.1062 (2)	0.05810 (6)	0.1279 (13)	0.824 (6)
I318	0.03270 (14)	0.6663 (10)	0.06752 (18)	0.220 (8)	0.4481
I302	0.55939 (4)	−0.03782 (14)	0.84116 (8)	0.1060 (10)	0.727 (5)
I301	0.55920 (4)	−0.03355 (15)	0.94603 (7)	0.1055 (11)	0.727 (5)
I311	0.27216 (7)	0.02023 (19)	0.10059 (9)	0.1487 (17)	0.824 (6)
Zn48	0.0768 (3)	1.3533 (18)	0.2457 (8)	0.0932 (13)	0.2148
Zn32	0.39682 (10)	−0.3534 (5)	0.7381 (2)	0.066 (3)	0.51 (2)
Zn39	0.06350 (17)	0.6566 (7)	0.0574 (2)	0.148 (7)	0.4481
Zn33	0.40938 (14)	−0.3841 (8)	0.4261 (3)	0.0874 (19)	0.533 (16)
Zn35	0.22895 (7)	0.1606 (3)	0.39549 (10)	0.0926 (13)	0.845 (8)
Zn36	0.24827 (9)	0.1333 (3)	0.08643 (11)	0.0995 (17)	0.824 (6)
Zn47	0.2171 (2)	0.8963 (10)	0.2200 (4)	0.097 (7)*	0.184 (6)
Zn31	0.54762 (6)	−0.0951 (2)	0.89016 (13)	0.0815 (13)	0.727 (5)
N327	0.1307 (3)	1.0259 (10)	0.1914 (3)	0.067 (4)
N303	0.4602 (3)	0.0348 (11)	0.8711 (4)	0.086 (6)
N334	0.0583 (3)	0.9425 (9)	−0.1337 (3)	0.073 (5)
N322	0.2278 (3)	0.4312 (11)	0.2024 (4)	0.075 (5)
N332	0.0644 (3)	0.8108 (9)	−0.1028 (4)	0.082 (6)
N333	0.0565 (2)	0.9426 (9)	−0.0769 (3)	0.069 (5)
N308	0.3946 (3)	−0.0716 (10)	0.6011 (3)	0.083 (6)
N312	0.3877 (3)	0.2427 (12)	0.5540 (6)	0.092 (5)
N304	0.4324 (3)	−0.0156 (10)	0.8466 (4)	0.082 (5)
N329	0.0896 (3)	1.2570 (12)	0.2227 (5)	0.087 (6)
N326	0.1277 (3)	0.8980 (12)	0.1590 (4)	0.082 (5)
C379	0.1142 (3)	1.0357 (10)	0.1854 (4)	0.067 (6)
N302	0.4579 (3)	−0.0951 (12)	0.8403 (4)	0.087 (6)
N309	0.4015 (3)	−0.2082 (11)	0.5788 (4)	0.092 (6)
N314	0.2933 (3)	0.3916 (14)	0.4984 (5)	0.090 (6)
N330	0.0793 (3)	0.7373 (12)	0.0904 (4)	0.084 (5)
N324	0.2204 (3)	0.7589 (11)	0.2134 (5)	0.086 (5)
N321	0.2325 (3)	0.3071 (11)	0.2369 (4)	0.080 (5)
N331	0.0647 (3)	0.7202 (11)	0.0135 (4)	0.093 (5)
N335	0.0508 (3)	1.2649 (12)	−0.1106 (5)	0.099 (6)
N315	0.2979 (3)	0.5203 (12)	0.5313 (5)	0.089 (6)
N318	0.2434 (3)	0.2462 (13)	0.4282 (5)	0.092 (5)
N311	0.4113 (6)	−0.310 (2)	0.4683 (6)	0.090 (8)	0.7154
N328	0.1021 (3)	0.9777 (10)	0.1669 (4)	0.086 (6)
N325	0.1914 (3)	0.9135 (12)	0.1982 (5)	0.091 (6)
N313	0.3581 (3)	0.3959 (13)	0.5366 (5)	0.094 (6)
N306	0.4092 (3)	−0.2649 (12)	0.7722 (5)	0.088 (6)
N336	0.0750 (3)	0.7157 (10)	−0.2113 (4)	0.089 (6)
C397	0.0557 (4)	0.9814 (14)	−0.1072 (4)	0.086 (7)
N323	0.2456 (3)	0.2048 (11)	0.1304 (4)	0.103 (6)
C343	0.2819 (4)	0.5295 (14)	0.5264 (5)	0.083 (7)
C393	0.0614 (3)	0.8104 (12)	−0.0444 (4)	0.074 (5)
N320	0.2244 (3)	0.4437 (10)	0.2590 (4)	0.084 (5)
C307	0.4432 (4)	0.0448 (15)	0.8644 (5)	0.079 (6)
C357	0.2279 (3)	0.3139 (12)	0.2931 (4)	0.076 (6)
N319	0.2296 (3)	0.2251 (11)	0.3523 (4)	0.091 (6)
C380	0.1110 (4)	0.9112 (12)	0.1546 (5)	0.084 (7)
C385	0.0883 (4)	1.1372 (14)	0.1870 (6)	0.088 (7)
H385	0.081439	1.101624	0.170923	0.105*
C363	0.2364 (3)	0.2937 (13)	0.1825 (5)	0.080 (5)
C388	0.1002 (3)	0.8464 (12)	0.1332 (5)	0.075 (6)
C308	0.4407 (4)	−0.0855 (13)	0.8355 (4)	0.078 (6)
C316	0.4295 (4)	−0.1482 (14)	0.8133 (5)	0.084 (7)
C352	0.2651 (4)	0.3516 (15)	0.4729 (6)	0.091 (6)
C381	0.1057 (3)	1.1134 (14)	0.1971 (5)	0.075 (6)
N307	0.3990 (3)	−0.2850 (13)	0.6951 (4)	0.104 (6)
N316	0.2692 (3)	0.4730 (15)	0.5089 (4)	0.104 (7)
C309	0.4357 (2)	0.1255 (8)	0.8753 (4)	0.094 (6)
C310	0.44631 (19)	0.1837 (11)	0.8956 (5)	0.122 (8)
H310	0.458368	0.172533	0.900853	0.147*
C311	0.4393 (2)	0.2583 (10)	0.9083 (4)	0.124 (8)
H311	0.446494	0.298026	0.922261	0.148*
N305	0.4216 (2)	0.2746 (7)	0.9007 (3)	0.093 (5)
C312	0.41104 (19)	0.2164 (9)	0.8804 (4)	0.099 (6)
H312	0.398981	0.227604	0.875132	0.118*
C313	0.4181 (2)	0.1419 (8)	0.8676 (3)	0.096 (6)
H313	0.410854	0.102110	0.853723	0.115*
C378	0.1373 (4)	0.9546 (13)	0.1788 (4)	0.079 (6)
N310	0.3960 (3)	−0.0828 (13)	0.5448 (5)	0.105 (7)
C406	0.0666 (4)	0.8048 (13)	−0.1574 (5)	0.089 (7)
C395	0.0690 (4)	0.6837 (15)	−0.0121 (5)	0.090 (6)
H395	0.073301	0.624272	−0.010141	0.109*
C361	0.2325 (3)	0.3459 (10)	0.2089 (5)	0.078 (6)
C402	0.0482 (4)	1.2217 (13)	−0.1365 (6)	0.089 (6)
H402	0.045109	1.253145	−0.156463	0.107*	0.727 (5)
C404	0.0763 (3)	0.6737 (15)	−0.1822 (5)	0.079 (6)
H404	0.080731	0.614685	−0.179304	0.095*
C384	0.0810 (4)	1.2079 (14)	0.1991 (5)	0.085 (7)
H384	0.069331	1.222814	0.190437	0.102*
C405	0.0710 (4)	0.7192 (16)	−0.1568 (4)	0.100 (9)
H405	0.070324	0.686650	−0.137465	0.120*
C317	0.4126 (4)	−0.1413 (15)	0.8069 (5)	0.084 (7)
H317	0.407161	−0.094336	0.816741	0.101*
C362	0.2247 (3)	0.4772 (14)	0.2282 (5)	0.082 (6)
C326	0.3936 (4)	−0.0383 (15)	0.5708 (6)	0.094 (7)
C382	0.1153 (3)	1.1711 (17)	0.2206 (7)	0.096 (8)
H382	0.127448	1.164050	0.227240	0.116*
C344	0.2767 (4)	0.4104 (17)	0.4940 (4)	0.091 (7)
C334	0.3910 (3)	0.0593 (14)	0.5666 (5)	0.082 (6)
C327	0.4043 (9)	−0.2188 (18)	0.5216 (6)	0.090 (8)	0.7154
C399	0.0533 (3)	1.0808 (13)	−0.1075 (5)	0.082 (6)
C342	0.3033 (4)	0.4471 (16)	0.5172 (5)	0.087 (7)
C325	0.4001 (3)	−0.1699 (14)	0.5502 (6)	0.085 (6)
C329	0.4099 (10)	−0.351 (2)	0.4946 (8)	0.090 (8)	0.7154
H329	0.410311	−0.413929	0.494347	0.107*	0.7154
C353	0.2479 (4)	0.3482 (16)	0.4720 (5)	0.094 (6)
H353	0.242944	0.383006	0.487180	0.112*
C306	0.4667 (4)	−0.0342 (17)	0.8585 (6)	0.094 (7)
C355	0.2336 (4)	0.1824 (17)	0.3265 (6)	0.099 (8)
H355	0.237138	0.121717	0.328827	0.118*
C375	0.1566 (4)	0.9416 (14)	0.1858 (5)	0.083 (6)
C339	0.3223 (5)	0.4325 (19)	0.5250 (6)	0.110 (10)
C398	0.0632 (3)	0.8527 (13)	−0.1295 (4)	0.074 (6)
C328	0.4077 (5)	−0.3102 (17)	0.5238 (6)	0.090 (8)	0.7154
H328	0.408403	−0.342556	0.543548	0.107*	0.7154
C389	0.0832 (4)	0.8346 (14)	0.1343 (5)	0.090 (8)
H389	0.078386	0.864834	0.150740	0.108*
C321	0.3982 (4)	−0.1986 (14)	0.6346 (5)	0.093 (6)
C324	0.3986 (4)	−0.1565 (12)	0.6033 (5)	0.086 (7)
C364	0.2413 (4)	0.2038 (16)	0.1849 (6)	0.097 (6)
H364	0.241439	0.172402	0.204774	0.117*
C401	0.0537 (4)	1.2213 (15)	−0.0828 (6)	0.094 (6)
H401	0.055827	1.254933	−0.063209	0.113*
C320	0.4031 (4)	−0.2922 (15)	0.6414 (5)	0.102 (7)
H320	0.406724	−0.326467	0.624572	0.122*
C354	0.2371 (4)	0.2965 (18)	0.4500 (6)	0.103 (6)
H354	0.225011	0.296526	0.450270	0.123*
C368	0.2212 (3)	0.7272 (15)	0.2443 (7)	0.092 (7)
H368	0.222184	0.768134	0.261934	0.110*
C318	0.4021 (4)	−0.2016 (13)	0.7859 (5)	0.090 (8)
H318	0.389875	−0.195070	0.781931	0.108*
C360	0.2285 (3)	0.3555 (15)	0.2612 (5)	0.084 (6)
C396	0.0610 (3)	0.8576 (14)	−0.0756 (4)	0.081 (6)
C403	0.0498 (4)	1.1265 (13)	−0.1375 (5)	0.091 (6)
H403	0.048471	1.095265	−0.157593	0.109*
C356	0.2328 (4)	0.2220 (18)	0.2972 (6)	0.109 (9)
H356	0.235535	0.188842	0.279252	0.130*
C390	0.0723 (5)	0.7797 (18)	0.1124 (7)	0.114 (10)
H390	0.060325	0.773738	0.113446	0.137*
C370	0.2226 (4)	0.5724 (16)	0.2250 (7)	0.100 (8)
C358	0.2244 (4)	0.3567 (15)	0.3192 (5)	0.097 (8)
H358	0.221422	0.418287	0.317754	0.116*
C407	0.0658 (5)	0.8432 (14)	−0.1878 (5)	0.119 (12)
H407	0.062948	0.904670	−0.190390	0.143*
C323	0.3954 (4)	−0.1984 (15)	0.6914 (5)	0.110 (7)
H323	0.393152	−0.165597	0.709745	0.132*
C359	0.2251 (4)	0.3128 (15)	0.3481 (5)	0.104 (9)
H359	0.222212	0.344832	0.366173	0.125*
C400	0.0539 (4)	1.1314 (14)	−0.0807 (5)	0.094 (6)
H400	0.054510	1.103610	−0.060028	0.112*
C336	0.3853 (5)	0.1859 (16)	0.5291 (7)	0.123 (11)
H336	0.381452	0.206159	0.507478	0.148*
C372	0.2197 (5)	0.7029 (16)	0.1875 (7)	0.138 (14)
H372	0.217967	0.725923	0.165986	0.165*
C394	0.0678 (4)	0.7243 (13)	−0.0420 (5)	0.087 (6)
H394	0.071317	0.694815	−0.059976	0.104*
C335	0.3889 (4)	0.0921 (15)	0.5359 (6)	0.099 (8)
H335	0.389896	0.052699	0.518434	0.119*
C314	0.4257 (5)	−0.2787 (15)	0.7819 (7)	0.109 (9)
H314	0.430518	−0.329920	0.773368	0.131*
C337	0.3511 (4)	0.454 (3)	0.5544 (9)	0.139 (14)
H337	0.358428	0.483343	0.571615	0.167*
C319	0.4027 (4)	−0.3293 (17)	0.6683 (6)	0.109 (7)
H319	0.405045	−0.391524	0.670198	0.131*
C383	0.1062 (4)	1.2386 (17)	0.2335 (6)	0.103 (9)
H383	0.112078	1.273325	0.250962	0.123*
C366	0.2414 (5)	0.2840 (16)	0.1260 (6)	0.118 (8)
H366	0.240837	0.309351	0.104956	0.142*
C374	0.1652 (4)	0.979 (3)	0.2125 (11)	0.094 (9)	0.59 (6)
H374	0.159977	1.017125	0.226097	0.113*	0.59 (6)
C315	0.4370 (4)	−0.2258 (17)	0.8037 (7)	0.100 (8)
H315	0.448760	−0.241425	0.811150	0.120*
C408	0.0690 (5)	0.7969 (17)	−0.2139 (6)	0.125 (12)
H408	0.066795	0.824247	−0.234697	0.150*
C322	0.3949 (4)	−0.1542 (16)	0.6622 (6)	0.106 (7)
H322	0.392154	−0.092312	0.660928	0.127*
C331	0.4064 (5)	−0.1747 (19)	0.4929 (5)	0.090 (8)	0.7154
H331	0.405333	−0.111585	0.491188	0.107*	0.7154
C392	0.0574 (4)	0.8523 (14)	−0.0189 (5)	0.099 (7)
H392	0.053613	0.912619	−0.020229	0.119*
C340	0.3317 (5)	0.366 (2)	0.5060 (9)	0.138 (14)
H340	0.325016	0.329755	0.489712	0.165*
C333	0.3912 (5)	0.1205 (15)	0.5923 (7)	0.128 (12)
H333	0.392101	0.099778	0.614011	0.153*
C367	0.2375 (4)	0.3387 (16)	0.1523 (5)	0.104 (7)
H367	0.235642	0.401196	0.149857	0.125*
C376	0.1656 (4)	0.899 (4)	0.1618 (10)	0.094 (9)	0.59 (6)
H376	0.159242	0.876609	0.141998	0.113*	0.59 (6)
C332	0.3901 (4)	0.2143 (15)	0.5854 (7)	0.096 (7)
H332	0.391144	0.256374	0.602718	0.115*
C391	0.0591 (4)	0.8042 (14)	0.0104 (5)	0.107 (7)
H391	0.056064	0.833086	0.028902	0.128*
C369	0.2207 (4)	0.6347 (15)	0.2505 (7)	0.104 (9)
H369	0.219154	0.613689	0.271273	0.125*
C373	0.1838 (4)	0.954 (4)	0.2195 (10)	0.094 (9)	0.59 (6)
H373	0.190351	0.969091	0.240118	0.113*	0.59 (6)
C371	0.2215 (4)	0.6115 (15)	0.1930 (7)	0.112 (10)
H371	0.222112	0.573303	0.175036	0.134*
C338	0.3337 (6)	0.473 (3)	0.5492 (9)	0.162 (17)
H338	0.329514	0.515827	0.562788	0.194*
C377	0.1833 (4)	0.892 (4)	0.1685 (9)	0.094 (9)	0.59 (6)
H377	0.189570	0.871487	0.152297	0.113*	0.59 (6)
C341	0.3486 (5)	0.356 (3)	0.5114 (10)	0.167 (19)
H341	0.354060	0.320693	0.497189	0.200*
C330	0.4100 (5)	−0.224 (2)	0.4678 (6)	0.090 (8)	0.7154
H330	0.411632	−0.193160	0.448526	0.107*	0.7154
C387	0.1063 (5)	0.802 (2)	0.1097 (9)	0.148 (15)
H387	0.118260	0.805012	0.108380	0.178*
C386	0.0951 (5)	0.751 (2)	0.0868 (8)	0.132 (12)
H386	0.099283	0.725539	0.068669	0.159*
I316	0.05000 (8)	1.3938 (4)	0.21849 (15)	0.151 (3)	0.7852
Zn38	0.07935 (8)	1.3581 (5)	0.2479 (2)	0.0932 (13)	0.7852
I315	0.10327 (6)	1.4697 (2)	0.26658 (11)	0.1178 (15)	0.7852
C345	0.2739 (4)	0.6108 (19)	0.5388 (6)	0.103 (7)
I409	0.2339 (4)	0.0143 (8)	0.3930 (4)	0.1218 (14)	0.155 (8)
Zn45	0.2252 (3)	0.1762 (13)	0.3962 (4)	0.0926 (13)	0.155 (8)
I410	0.1949 (3)	0.2109 (16)	0.4054 (8)	0.213 (16)	0.155 (8)
I406	0.3829 (2)	−0.3969 (8)	0.3946 (2)	0.175 (5)	0.467 (16)
Zn43	0.4130 (2)	−0.3704 (9)	0.4212 (3)	0.0874 (19)	0.467 (16)
I405	0.4377 (3)	−0.4813 (9)	0.4359 (4)	0.211 (7)	0.467 (16)
I402	0.55970 (16)	−0.0850 (6)	0.8137 (3)	0.158 (5)	0.273 (5)
Zn41	0.5500 (2)	−0.1059 (8)	0.8678 (4)	0.124 (6)	0.273 (5)
I401	0.56293 (16)	−0.0140 (6)	0.9163 (3)	0.150 (4)	0.273 (5)
I314	0.22815 (4)	0.91759 (16)	0.14807 (8)	0.1151 (10)	0.816 (6)
Zn37	0.21815 (5)	0.8969 (2)	0.20228 (13)	0.0845 (11)	0.816 (6)
I313	0.23042 (3)	0.99008 (13)	0.25188 (7)	0.1029 (10)	0.816 (6)
N301	0.52195 (19)	−0.0741 (11)	0.8812 (5)	0.105 (7)
C305	0.5125 (3)	−0.1161 (13)	0.8542 (5)	0.167 (17)
H305	0.518179	−0.152861	0.840764	0.201*
C304	0.4947 (3)	−0.1042 (15)	0.8469 (4)	0.147 (14)
H304	0.488240	−0.132913	0.828458	0.177*
C303	0.48638 (19)	−0.0504 (12)	0.8666 (5)	0.092 (7)
C302	0.4958 (3)	−0.0084 (13)	0.8936 (5)	0.150 (17)
H302	0.490146	0.028355	0.907081	0.180*
C301	0.5136 (3)	−0.0203 (13)	0.9009 (5)	0.153 (15)
H301	0.520084	0.008409	0.919387	0.184*
C349	0.2568 (4)	0.6385 (16)	0.5290 (5)	0.095 (6)
H349	0.249566	0.604064	0.513024	0.114*
C346	0.2846 (5)	0.663 (2)	0.5626 (9)	0.134 (11)
H346	0.296492	0.650298	0.569210	0.161*
I404	0.36265 (19)	−0.3240 (14)	0.7422 (3)	0.186 (6)	0.49 (2)
Zn42	0.3940 (2)	−0.3424 (9)	0.7370 (2)	0.138 (8)	0.49 (2)
I403	0.4088 (3)	−0.4912 (5)	0.7346 (3)	0.201 (6)	0.49 (2)
I308	0.39334 (18)	0.4110 (8)	0.4907 (3)	0.200 (7)	0.4234
Zn34	0.38441 (18)	0.3801 (7)	0.5445 (3)	0.1029 (13)	0.4234
I307	0.39627 (15)	0.4717 (7)	0.5950 (3)	0.195 (6)	0.4234
N317	0.2595 (4)	0.7625 (14)	0.5644 (6)	0.109 (6)
C347	0.2762 (5)	0.738 (2)	0.5764 (9)	0.140 (11)
H347	0.282531	0.771225	0.593961	0.168*
Zn46	0.2605 (3)	0.1300 (11)	0.1015 (4)	0.117 (8)	0.176 (6)
I412	0.2354 (4)	0.0587 (12)	0.0647 (3)	0.192 (12)	0.176 (6)
I411	0.2874 (3)	0.0542 (9)	0.1306 (6)	0.200 (13)	0.176 (6)
I408	0.39371 (10)	0.3932 (3)	0.48675 (9)	0.0865 (15)	0.5322
Zn44	0.38450 (16)	0.3794 (6)	0.5416 (3)	0.1029 (13)	0.5322
I407	0.39813 (8)	0.4774 (3)	0.58977 (9)	0.0751 (12)	0.5322
I508	0.3824 (5)	0.401 (3)	0.4786 (9)	0.080*	0.0444
I507	0.3851 (5)	0.479 (2)	0.5840 (8)	0.080*	0.0444
Zn54	0.385 (2)	0.365 (4)	0.5382 (10)	0.080*	0.0444
C365	0.2458 (4)	0.1601 (16)	0.1579 (5)	0.096 (6)
H365	0.249119	0.098894	0.159228	0.115*
C348	0.2497 (5)	0.7134 (18)	0.5414 (7)	0.120 (8)
H348	0.238044	0.729767	0.533719	0.143*
I417	0.08076 (10)	0.5103 (4)	0.05660 (18)	0.118 (2)	0.5116
Zn49	0.06366 (9)	0.6543 (5)	0.05712 (18)	0.075 (3)	0.5116
I418	0.03289 (6)	0.6650 (6)	0.06772 (17)	0.121 (3)	0.5116
I517	0.0956 (5)	0.528 (3)	0.0598 (11)	0.080*	0.0402
Zn59	0.0718 (6)	0.644 (4)	0.057 (3)	0.080*	0.0402
I518	0.0406 (5)	0.605 (3)	0.0584 (10)	0.080*	0.0402
O3A	0.4585 (3)	0.4295 (17)	0.3071 (6)	0.073 (6)	0.5048
C1A	0.4599 (5)	0.1727 (16)	0.2377 (8)	0.082 (8)	0.5048
H1A	0.458213	0.111039	0.232767	0.099*	0.5048
O1A	0.5049 (4)	0.2538 (16)	0.2993 (7)	0.078 (7)	0.5048
H1AA	0.500684	0.202076	0.298700	0.118*	0.5048
O2A	0.4771 (4)	0.4687 (15)	0.2079 (6)	0.082 (7)	0.5048
C5A	0.4768 (4)	0.2893 (16)	0.2677 (7)	0.071 (6)	0.5048
C12A	0.4638 (4)	0.4887 (17)	0.2863 (7)	0.070 (6)	0.5048
C4A	0.4661 (4)	0.3530 (14)	0.2496 (7)	0.064 (6)	0.5048
C6A	0.4735 (4)	0.1997 (16)	0.2617 (8)	0.079 (7)	0.5048
H6A	0.480513	0.156047	0.273976	0.095*	0.5048
C8A	0.4736 (4)	0.5082 (16)	0.2355 (6)	0.078 (7)	0.5048
C11A	0.4653 (5)	0.5799 (18)	0.2931 (8)	0.082 (8)	0.5048
H11A	0.462428	0.603510	0.312669	0.098*	0.5048
C9A	0.4752 (4)	0.5987 (17)	0.2421 (7)	0.079 (8)	0.5048
H9A	0.479122	0.637062	0.226709	0.095*	0.5048
C14A	0.4848 (7)	0.525 (3)	0.1861 (11)	0.106 (15)	0.5048
H14A	0.481780	0.501930	0.163846	0.159*	0.5048
H14B	0.497358	0.524758	0.192658	0.159*	0.5048
H14C	0.480406	0.585924	0.187023	0.159*	0.5048
C2A	0.4488 (4)	0.2354 (15)	0.2211 (8)	0.075 (7)	0.5048
H2A	0.439138	0.217064	0.205481	0.089*	0.5048
C15A	0.4542 (7)	0.461 (4)	0.3371 (10)	0.114 (16)	0.5048
H15A	0.443397	0.495771	0.332701	0.171*	0.5048
H15B	0.463480	0.499834	0.348046	0.171*	0.5048
H15C	0.452666	0.410582	0.351193	0.171*	0.5048
C7A	0.4678 (4)	0.4507 (16)	0.2579 (6)	0.068 (6)	0.5048
C13A	0.4912 (4)	0.318 (2)	0.2937 (10)	0.086 (9)	0.5048
H13A	0.495899	0.375324	0.287453	0.103*	0.5048
H13B	0.486685	0.327174	0.314210	0.103*	0.5048
C473	0.1849 (5)	0.987 (3)	0.208 (2)	0.094 (9)	0.41 (6)
H473	0.192523	1.032512	0.217101	0.113*	0.41 (6)
C474	0.1660 (4)	1.002 (4)	0.2037 (17)	0.094 (9)	0.41 (6)
H474	0.161147	1.051606	0.213350	0.113*	0.41 (6)
C476	0.1644 (5)	0.865 (4)	0.1718 (18)	0.094 (9)	0.41 (6)
H476	0.157353	0.821440	0.159419	0.113*	0.41 (6)
C477	0.1821 (5)	0.858 (4)	0.1771 (17)	0.094 (9)	0.41 (6)
H477	0.187649	0.813986	0.165893	0.113*	0.41 (6)
C350	0.2594 (4)	0.251 (2)	0.4277 (8)	0.134 (9)
H350	0.263379	0.223566	0.409938	0.161*
C351	0.2719 (4)	0.294 (2)	0.4508 (7)	0.126 (9)
H351	0.283937	0.285574	0.451657	0.151*
C430	0.4011 (14)	−0.231 (5)	0.4642 (11)	0.090 (8)	0.2846
H430	0.399888	−0.203086	0.443439	0.107*	0.2846
C429	0.407 (2)	−0.353 (5)	0.4937 (19)	0.090 (8)	0.2846
H429	0.411213	−0.411296	0.496050	0.107*	0.2846
C431	0.3978 (14)	−0.181 (4)	0.4893 (9)	0.090 (8)	0.2846
H431	0.393465	−0.121657	0.486207	0.107*	0.2846
C428	0.4008 (16)	−0.314 (3)	0.5205 (14)	0.090 (8)	0.2846
H428	0.397173	−0.348151	0.537368	0.107*	0.2846
C427	0.401 (2)	−0.221 (3)	0.5202 (11)	0.090 (8)	0.2846
N411	0.4058 (16)	−0.314 (5)	0.4662 (15)	0.090 (8)	0.2846
C3A	0.4519 (4)	0.3254 (15)	0.2276 (7)	0.063 (6)	0.5048
H3A	0.444179	0.368748	0.216704	0.076*	0.5048
C10A	0.4711 (5)	0.6348 (19)	0.2705 (7)	0.087 (8)	0.5048
H10A	0.472353	0.697195	0.274414	0.104*	0.5048

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
I303	0.121 (5)	0.0410 (18)	0.063 (3)	−0.0006 (14)	0.0200 (17)	0.0063 (14)
I416	0.061 (3)	0.055 (4)	0.069 (5)	0.022 (3)	0.033 (3)	0.027 (3)
I415	0.225 (5)	0.0515 (16)	0.0921 (14)	−0.0122 (18)	0.069 (3)	−0.0238 (13)
I306	0.148 (4)	0.072 (2)	0.062 (3)	−0.024 (2)	0.045 (2)	−0.016 (2)
I304	0.092 (3)	0.093 (3)	0.077 (3)	−0.011 (2)	0.018 (2)	0.023 (2)
I309	0.204 (4)	0.0653 (11)	0.1035 (15)	0.0039 (17)	0.047 (2)	0.0093 (10)
I317	0.69 (3)	0.020 (3)	0.042 (3)	0.016 (5)	0.013 (6)	0.000 (2)
I305	0.189 (5)	0.0251 (17)	0.095 (3)	0.0099 (19)	0.047 (3)	0.0114 (14)
I310	0.127 (2)	0.157 (4)	0.0939 (17)	−0.0413 (19)	0.0318 (13)	0.0173 (19)
I312	0.197 (3)	0.111 (2)	0.0844 (15)	−0.044 (2)	0.0505 (18)	−0.0309 (13)
I318	0.333 (13)	0.270 (16)	0.051 (4)	−0.123 (11)	0.015 (5)	0.064 (6)
I302	0.145 (2)	0.0459 (11)	0.137 (2)	−0.0074 (11)	0.0526 (17)	0.0042 (12)
I301	0.136 (2)	0.0591 (12)	0.112 (2)	0.0057 (11)	−0.0084 (15)	−0.0383 (12)
I311	0.257 (4)	0.0762 (16)	0.137 (3)	0.040 (2)	0.103 (3)	0.0349 (16)
Zn48	0.185 (4)	0.0534 (17)	0.053 (2)	0.012 (2)	0.054 (2)	0.0096 (12)
Zn32	0.095 (5)	0.042 (4)	0.061 (6)	−0.008 (3)	0.015 (3)	0.001 (3)
Zn39	0.350 (18)	0.069 (9)	0.019 (5)	−0.040 (9)	0.017 (8)	0.021 (5)
Zn33	0.196 (6)	0.038 (3)	0.043 (4)	−0.023 (3)	0.063 (3)	0.007 (2)
Zn35	0.146 (4)	0.074 (2)	0.0623 (17)	−0.016 (2)	0.0299 (19)	−0.0044 (15)
Zn36	0.187 (5)	0.056 (2)	0.067 (3)	−0.005 (3)	0.053 (3)	0.002 (2)
Zn31	0.125 (3)	0.0361 (18)	0.081 (3)	−0.0023 (18)	0.010 (2)	−0.0089 (18)
N327	0.108 (13)	0.053 (9)	0.040 (7)	−0.005 (9)	0.018 (8)	−0.002 (6)
N303	0.15 (2)	0.049 (10)	0.060 (10)	−0.008 (11)	0.028 (11)	0.004 (8)
N334	0.158 (16)	0.034 (7)	0.032 (7)	−0.010 (8)	0.033 (8)	−0.004 (5)
N322	0.120 (14)	0.058 (9)	0.051 (8)	0.002 (9)	0.030 (8)	−0.005 (7)
N332	0.173 (18)	0.027 (7)	0.050 (8)	−0.002 (8)	0.030 (9)	0.000 (6)
N333	0.150 (15)	0.028 (7)	0.035 (7)	−0.003 (8)	0.028 (8)	−0.009 (5)
N308	0.179 (19)	0.044 (8)	0.035 (7)	−0.001 (9)	0.041 (9)	−0.001 (6)
N312	0.117 (15)	0.049 (8)	0.113 (11)	−0.004 (9)	0.028 (11)	−0.011 (7)
N304	0.144 (17)	0.033 (8)	0.072 (11)	−0.012 (9)	0.029 (10)	−0.002 (7)
N329	0.140 (18)	0.056 (10)	0.074 (12)	−0.005 (11)	0.042 (12)	0.000 (9)
N326	0.112 (15)	0.067 (11)	0.069 (11)	0.015 (10)	0.020 (10)	−0.007 (8)
C379	0.14 (2)	0.022 (7)	0.039 (8)	−0.012 (9)	0.029 (10)	−0.018 (6)
N302	0.149 (19)	0.053 (10)	0.062 (10)	0.015 (11)	0.024 (11)	0.014 (8)
N309	0.166 (19)	0.054 (10)	0.067 (11)	−0.033 (11)	0.047 (11)	−0.025 (8)
N314	0.119 (17)	0.084 (13)	0.074 (12)	0.008 (12)	0.033 (11)	0.001 (10)
N330	0.132 (17)	0.063 (11)	0.057 (10)	−0.006 (11)	0.018 (10)	0.000 (8)
N324	0.105 (14)	0.047 (9)	0.106 (15)	0.011 (9)	0.021 (11)	−0.011 (9)
N321	0.135 (16)	0.055 (9)	0.053 (9)	−0.005 (9)	0.025 (9)	−0.017 (7)
N331	0.190 (17)	0.044 (7)	0.043 (7)	−0.011 (9)	0.015 (9)	−0.001 (6)
N335	0.161 (16)	0.049 (8)	0.081 (9)	−0.003 (10)	0.000 (10)	0.003 (6)
N315	0.134 (18)	0.051 (10)	0.087 (13)	−0.004 (11)	0.035 (12)	0.005 (9)
N318	0.133 (12)	0.073 (10)	0.076 (10)	−0.012 (10)	0.037 (10)	−0.017 (8)
N311	0.18 (2)	0.057 (5)	0.035 (4)	−0.013 (9)	0.034 (8)	−0.010 (4)
N328	0.163 (18)	0.042 (8)	0.058 (9)	−0.013 (9)	0.035 (10)	−0.027 (7)
N325	0.117 (15)	0.061 (11)	0.098 (14)	0.030 (10)	0.024 (11)	0.011 (10)
N313	0.140 (18)	0.064 (11)	0.080 (12)	−0.002 (11)	0.020 (12)	−0.015 (9)
N306	0.143 (19)	0.049 (10)	0.073 (11)	−0.016 (11)	0.021 (12)	−0.015 (8)
N336	0.19 (2)	0.036 (8)	0.057 (9)	−0.009 (10)	0.051 (11)	−0.002 (7)
C397	0.17 (2)	0.074 (13)	0.018 (7)	−0.027 (13)	0.023 (9)	0.010 (7)
N323	0.208 (19)	0.048 (7)	0.065 (8)	−0.013 (10)	0.055 (10)	0.003 (7)
C343	0.14 (2)	0.049 (11)	0.061 (12)	−0.011 (13)	0.022 (13)	−0.010 (9)
C393	0.143 (16)	0.037 (7)	0.044 (7)	−0.009 (8)	0.022 (9)	−0.003 (6)
N320	0.151 (17)	0.038 (8)	0.067 (10)	0.005 (9)	0.029 (10)	−0.020 (7)
C307	0.117 (19)	0.067 (13)	0.049 (10)	−0.020 (12)	0.002 (11)	0.010 (9)
C357	0.141 (19)	0.047 (10)	0.043 (9)	−0.014 (11)	0.027 (10)	−0.009 (7)
N319	0.160 (19)	0.050 (10)	0.064 (10)	−0.016 (10)	0.027 (11)	−0.004 (8)
C380	0.15 (2)	0.029 (9)	0.070 (13)	−0.001 (11)	0.003 (13)	−0.004 (8)
C385	0.14 (2)	0.055 (12)	0.070 (13)	−0.009 (13)	0.013 (13)	−0.013 (10)
C363	0.139 (16)	0.052 (8)	0.051 (8)	−0.011 (9)	0.024 (9)	−0.004 (7)
C388	0.129 (19)	0.038 (9)	0.061 (11)	−0.015 (10)	0.025 (11)	−0.002 (8)
C308	0.14 (2)	0.045 (10)	0.046 (10)	0.004 (11)	0.025 (11)	0.014 (8)
C316	0.15 (2)	0.048 (11)	0.054 (11)	−0.005 (13)	0.013 (13)	0.001 (8)
C352	0.146 (13)	0.063 (11)	0.068 (11)	−0.006 (11)	0.035 (11)	−0.014 (9)
C381	0.118 (18)	0.063 (12)	0.048 (10)	−0.012 (11)	0.023 (10)	−0.027 (9)
N307	0.186 (18)	0.067 (8)	0.065 (9)	−0.033 (10)	0.044 (10)	−0.026 (7)
N316	0.17 (2)	0.099 (15)	0.052 (10)	0.003 (14)	0.052 (12)	−0.003 (10)
C309	0.172 (15)	0.054 (10)	0.061 (11)	−0.016 (10)	0.037 (11)	−0.008 (8)
C310	0.172 (16)	0.073 (12)	0.122 (17)	−0.014 (11)	0.025 (14)	−0.035 (12)
C311	0.186 (15)	0.072 (12)	0.113 (17)	−0.018 (12)	0.027 (13)	−0.041 (12)
N305	0.182 (14)	0.054 (9)	0.052 (8)	−0.022 (9)	0.041 (9)	−0.015 (7)
C312	0.176 (16)	0.050 (9)	0.072 (12)	−0.007 (10)	0.027 (11)	−0.020 (8)
C313	0.176 (15)	0.057 (10)	0.057 (11)	−0.003 (11)	0.026 (11)	−0.017 (8)
C378	0.15 (2)	0.049 (10)	0.038 (9)	−0.005 (11)	0.027 (11)	−0.014 (8)
N310	0.19 (2)	0.060 (11)	0.069 (12)	−0.023 (13)	0.039 (13)	−0.019 (9)
C406	0.17 (2)	0.044 (11)	0.064 (12)	−0.021 (12)	0.045 (13)	−0.023 (9)
C395	0.163 (18)	0.056 (9)	0.056 (8)	−0.006 (10)	0.030 (10)	0.005 (6)
C361	0.143 (19)	0.021 (8)	0.073 (12)	0.000 (9)	0.028 (12)	0.019 (8)
C402	0.150 (17)	0.042 (7)	0.076 (9)	0.000 (10)	0.022 (11)	0.012 (7)
C404	0.115 (17)	0.071 (13)	0.058 (11)	−0.002 (12)	0.036 (11)	−0.003 (9)
C384	0.15 (2)	0.055 (12)	0.055 (11)	−0.013 (12)	0.029 (12)	0.012 (9)
C405	0.20 (3)	0.077 (15)	0.035 (9)	0.017 (15)	0.047 (13)	0.004 (9)
C317	0.14 (2)	0.069 (13)	0.042 (10)	−0.005 (14)	0.006 (11)	−0.009 (9)
C362	0.14 (2)	0.058 (12)	0.050 (10)	−0.003 (12)	0.014 (11)	0.004 (9)
C326	0.15 (2)	0.055 (12)	0.087 (16)	−0.011 (13)	0.029 (15)	−0.008 (11)
C382	0.090 (16)	0.087 (17)	0.12 (2)	−0.021 (13)	0.033 (14)	−0.035 (15)
C344	0.15 (2)	0.094 (17)	0.032 (9)	0.012 (16)	0.032 (11)	−0.004 (9)
C334	0.137 (19)	0.048 (9)	0.067 (9)	0.001 (10)	0.032 (11)	−0.010 (7)
C327	0.18 (2)	0.057 (5)	0.035 (4)	−0.013 (9)	0.034 (8)	−0.010 (4)
C399	0.146 (17)	0.047 (8)	0.053 (8)	−0.008 (10)	0.018 (9)	0.003 (6)
C342	0.14 (2)	0.077 (15)	0.055 (11)	−0.014 (14)	0.038 (12)	−0.012 (10)
C325	0.125 (19)	0.049 (11)	0.081 (15)	−0.019 (11)	0.019 (13)	−0.009 (10)
C329	0.18 (2)	0.057 (5)	0.035 (4)	−0.013 (9)	0.034 (8)	−0.010 (4)
C353	0.145 (14)	0.075 (12)	0.065 (11)	−0.003 (11)	0.032 (10)	−0.019 (9)
C306	0.13 (2)	0.071 (15)	0.074 (14)	−0.019 (15)	0.012 (14)	0.009 (12)
C355	0.16 (3)	0.066 (14)	0.064 (13)	−0.002 (15)	0.013 (14)	−0.006 (11)
C375	0.13 (2)	0.051 (11)	0.069 (13)	−0.005 (12)	0.014 (12)	−0.013 (9)
C339	0.18 (3)	0.089 (18)	0.066 (14)	0.002 (18)	0.037 (16)	−0.041 (13)
C398	0.128 (18)	0.049 (10)	0.050 (10)	−0.010 (10)	0.026 (10)	−0.006 (8)
C328	0.18 (2)	0.057 (5)	0.035 (4)	−0.013 (9)	0.034 (8)	−0.010 (4)
C389	0.17 (3)	0.049 (11)	0.052 (11)	0.003 (13)	0.029 (13)	−0.013 (9)
C321	0.184 (19)	0.049 (8)	0.053 (9)	−0.026 (10)	0.045 (11)	−0.015 (7)
C324	0.18 (2)	0.037 (9)	0.053 (10)	−0.029 (11)	0.046 (12)	−0.010 (8)
C364	0.162 (19)	0.067 (9)	0.071 (10)	0.014 (11)	0.044 (12)	0.008 (8)
C401	0.149 (18)	0.052 (8)	0.077 (9)	0.012 (10)	0.004 (11)	−0.003 (7)
C320	0.20 (2)	0.055 (9)	0.061 (9)	−0.010 (11)	0.037 (11)	−0.013 (7)
C354	0.146 (15)	0.083 (13)	0.084 (12)	−0.007 (11)	0.036 (10)	−0.031 (10)
C368	0.110 (18)	0.050 (12)	0.12 (2)	0.004 (11)	0.025 (15)	−0.004 (12)
C318	0.18 (2)	0.045 (10)	0.047 (10)	0.003 (12)	0.015 (12)	−0.014 (8)
C360	0.127 (19)	0.063 (13)	0.068 (13)	−0.008 (12)	0.036 (12)	0.005 (10)
C396	0.15 (2)	0.067 (12)	0.033 (8)	−0.011 (12)	0.037 (10)	−0.002 (8)
C403	0.173 (19)	0.041 (7)	0.061 (8)	−0.001 (10)	0.027 (11)	0.011 (7)
C356	0.17 (3)	0.085 (17)	0.070 (15)	0.020 (17)	0.032 (16)	−0.008 (13)
C390	0.18 (3)	0.078 (17)	0.094 (18)	−0.030 (18)	0.052 (18)	−0.030 (14)
C370	0.14 (2)	0.059 (13)	0.093 (17)	0.006 (13)	−0.003 (15)	−0.010 (12)
C358	0.19 (3)	0.058 (12)	0.039 (10)	0.003 (14)	0.026 (12)	−0.004 (8)
C407	0.29 (4)	0.043 (11)	0.043 (10)	−0.026 (15)	0.073 (16)	−0.006 (8)
C323	0.22 (2)	0.068 (8)	0.046 (8)	−0.037 (11)	0.043 (11)	−0.043 (7)
C359	0.20 (3)	0.053 (12)	0.060 (12)	−0.011 (15)	0.034 (15)	−0.016 (10)
C400	0.172 (19)	0.052 (8)	0.061 (8)	0.013 (10)	0.029 (11)	0.002 (7)
C336	0.23 (3)	0.044 (9)	0.098 (12)	−0.004 (13)	0.041 (17)	0.001 (8)
C372	0.28 (5)	0.047 (13)	0.094 (19)	−0.015 (19)	0.06 (2)	−0.008 (12)
C394	0.162 (18)	0.047 (8)	0.055 (8)	−0.001 (9)	0.026 (10)	−0.001 (7)
C335	0.18 (2)	0.052 (9)	0.074 (10)	−0.001 (12)	0.046 (13)	−0.001 (8)
C314	0.17 (3)	0.049 (13)	0.12 (2)	−0.012 (15)	0.05 (2)	−0.047 (14)
C337	0.09 (2)	0.16 (3)	0.15 (3)	0.00 (2)	−0.007 (19)	−0.09 (3)
C319	0.20 (2)	0.065 (10)	0.068 (10)	0.001 (13)	0.047 (12)	−0.006 (7)
C383	0.16 (3)	0.083 (17)	0.078 (15)	−0.021 (17)	0.042 (16)	−0.052 (13)
C366	0.24 (2)	0.059 (9)	0.066 (10)	0.011 (12)	0.060 (14)	0.011 (8)
C374	0.108 (10)	0.079 (18)	0.091 (16)	0.006 (11)	0.006 (10)	−0.019 (14)
C315	0.12 (2)	0.074 (15)	0.11 (2)	0.004 (13)	0.033 (15)	−0.034 (14)
C408	0.26 (4)	0.066 (15)	0.062 (13)	−0.028 (19)	0.076 (19)	−0.019 (11)
C322	0.20 (2)	0.059 (10)	0.075 (10)	−0.019 (12)	0.056 (12)	−0.023 (7)
C331	0.18 (2)	0.057 (5)	0.035 (4)	−0.013 (9)	0.034 (8)	−0.010 (4)
C392	0.21 (2)	0.051 (9)	0.046 (8)	0.003 (11)	0.040 (10)	0.001 (6)
C340	0.13 (3)	0.11 (2)	0.16 (3)	0.022 (19)	0.00 (2)	−0.09 (2)
C333	0.27 (4)	0.044 (9)	0.089 (12)	0.002 (14)	0.074 (18)	−0.020 (8)
C367	0.20 (2)	0.057 (10)	0.064 (10)	−0.007 (12)	0.048 (12)	0.002 (7)
C376	0.108 (10)	0.079 (18)	0.091 (16)	0.006 (11)	0.006 (10)	−0.019 (14)
C332	0.13 (2)	0.050 (8)	0.109 (11)	−0.011 (11)	0.037 (13)	−0.019 (9)
C391	0.23 (2)	0.044 (8)	0.050 (8)	−0.005 (11)	0.044 (11)	0.004 (7)
C369	0.18 (3)	0.050 (12)	0.088 (16)	0.009 (14)	0.041 (17)	−0.009 (11)
C373	0.108 (10)	0.079 (18)	0.091 (16)	0.006 (11)	0.006 (10)	−0.019 (14)
C371	0.20 (3)	0.049 (12)	0.11 (2)	0.022 (15)	0.07 (2)	0.007 (12)
C338	0.20 (4)	0.18 (4)	0.12 (3)	−0.04 (3)	0.06 (3)	−0.11 (3)
C377	0.108 (10)	0.079 (18)	0.091 (16)	0.006 (11)	0.006 (10)	−0.019 (14)
C341	0.14 (3)	0.18 (4)	0.16 (3)	0.06 (3)	−0.02 (2)	−0.11 (3)
C330	0.18 (2)	0.057 (5)	0.035 (4)	−0.013 (9)	0.034 (8)	−0.010 (4)
C387	0.14 (3)	0.12 (3)	0.18 (3)	−0.01 (2)	0.04 (2)	−0.11 (3)
C386	0.16 (3)	0.11 (2)	0.13 (3)	0.01 (2)	0.02 (2)	−0.08 (2)
I316	0.254 (6)	0.104 (3)	0.115 (3)	0.052 (3)	0.090 (3)	0.052 (3)
Zn38	0.185 (4)	0.0534 (17)	0.053 (2)	0.012 (2)	0.054 (2)	0.0096 (12)
I315	0.225 (5)	0.0515 (16)	0.0921 (14)	−0.0122 (18)	0.069 (3)	−0.0238 (13)
C345	0.153 (17)	0.093 (16)	0.074 (13)	−0.010 (12)	0.047 (12)	−0.006 (10)
I409	0.204 (4)	0.0653 (11)	0.1035 (15)	0.0039 (17)	0.047 (2)	0.0093 (10)
Zn45	0.146 (4)	0.074 (2)	0.0623 (17)	−0.016 (2)	0.0299 (19)	−0.0044 (15)
I410	0.36 (4)	0.108 (17)	0.19 (2)	−0.092 (19)	0.09 (2)	−0.003 (15)
I406	0.347 (14)	0.129 (5)	0.069 (3)	−0.087 (7)	0.090 (6)	−0.050 (3)
Zn43	0.196 (6)	0.038 (3)	0.043 (4)	−0.023 (3)	0.063 (3)	0.007 (2)
I405	0.369 (17)	0.080 (6)	0.217 (11)	0.020 (8)	0.145 (11)	0.038 (6)
I402	0.231 (11)	0.092 (6)	0.158 (9)	−0.008 (6)	0.050 (8)	0.046 (6)
Zn41	0.220 (19)	0.037 (6)	0.113 (12)	−0.021 (8)	0.022 (12)	0.012 (7)
I401	0.233 (11)	0.089 (5)	0.123 (8)	0.013 (6)	0.020 (7)	−0.025 (5)
I314	0.158 (2)	0.0743 (14)	0.124 (2)	0.0063 (13)	0.0572 (17)	0.0194 (13)
Zn37	0.111 (3)	0.0512 (19)	0.095 (3)	0.0035 (17)	0.028 (2)	0.0031 (17)
I313	0.1072 (16)	0.0586 (11)	0.142 (2)	−0.0004 (9)	0.0173 (13)	−0.0191 (11)
N301	0.15 (2)	0.042 (10)	0.116 (17)	−0.022 (11)	−0.014 (14)	0.013 (10)
C305	0.19 (4)	0.07 (2)	0.25 (5)	0.01 (2)	0.07 (4)	−0.03 (3)
C304	0.12 (3)	0.17 (4)	0.15 (3)	0.01 (3)	0.00 (2)	−0.01 (3)
C303	0.13 (2)	0.058 (13)	0.095 (17)	0.003 (13)	0.031 (15)	0.013 (12)
C302	0.12 (2)	0.075 (18)	0.23 (4)	−0.001 (17)	−0.05 (3)	−0.05 (2)
C301	0.18 (4)	0.13 (3)	0.15 (3)	0.02 (3)	0.03 (3)	−0.04 (3)
C349	0.172 (17)	0.079 (12)	0.043 (10)	0.010 (13)	0.039 (11)	0.001 (8)
C346	0.152 (19)	0.12 (2)	0.14 (2)	−0.002 (14)	0.048 (15)	−0.061 (18)
I404	0.258 (12)	0.181 (11)	0.123 (7)	−0.080 (8)	0.047 (7)	0.002 (6)
Zn42	0.30 (2)	0.067 (7)	0.061 (7)	−0.014 (8)	0.054 (9)	−0.024 (5)
I403	0.482 (18)	0.057 (3)	0.067 (4)	0.025 (6)	0.053 (7)	0.005 (2)
I308	0.144 (8)	0.108 (7)	0.363 (17)	0.004 (6)	0.087 (9)	0.022 (8)
Zn34	0.139 (3)	0.0491 (18)	0.122 (3)	−0.002 (2)	0.028 (3)	−0.0135 (19)
I307	0.105 (5)	0.075 (5)	0.392 (17)	0.003 (4)	0.002 (8)	−0.064 (7)
N317	0.170 (18)	0.070 (12)	0.099 (14)	−0.009 (11)	0.060 (13)	0.000 (9)
C347	0.177 (19)	0.12 (2)	0.14 (2)	0.017 (17)	0.054 (16)	−0.040 (17)
Zn46	0.26 (3)	0.054 (9)	0.061 (11)	−0.031 (14)	0.093 (14)	−0.006 (9)
I412	0.37 (3)	0.133 (12)	0.087 (8)	−0.164 (17)	0.090 (12)	−0.050 (8)
I411	0.29 (2)	0.077 (8)	0.29 (3)	0.077 (11)	0.21 (2)	0.107 (13)
I408	0.150 (5)	0.0403 (14)	0.0751 (18)	0.0056 (17)	0.036 (2)	0.0059 (12)
Zn44	0.139 (3)	0.0491 (18)	0.122 (3)	−0.002 (2)	0.028 (3)	−0.0135 (19)
I407	0.108 (3)	0.045 (2)	0.0737 (17)	−0.0048 (18)	0.0204 (18)	−0.0113 (13)
C365	0.170 (19)	0.064 (10)	0.064 (10)	0.008 (11)	0.049 (11)	0.009 (7)
C348	0.20 (2)	0.072 (14)	0.099 (16)	0.003 (13)	0.057 (14)	−0.014 (11)
I417	0.204 (6)	0.070 (4)	0.084 (4)	0.011 (3)	0.039 (3)	0.019 (3)
Zn49	0.109 (5)	0.052 (6)	0.063 (7)	−0.025 (4)	0.010 (4)	−0.005 (4)
I418	0.091 (3)	0.156 (7)	0.114 (5)	−0.038 (3)	0.013 (3)	0.026 (4)
O3A	0.080 (15)	0.065 (12)	0.077 (13)	0.012 (11)	0.019 (11)	−0.012 (10)
C1A	0.15 (2)	0.038 (12)	0.074 (17)	−0.002 (12)	0.050 (14)	0.005 (11)
O1A	0.113 (16)	0.051 (13)	0.082 (16)	0.019 (12)	0.049 (12)	0.033 (12)
O2A	0.13 (2)	0.042 (11)	0.076 (12)	−0.031 (12)	0.024 (12)	0.013 (9)
C5A	0.107 (15)	0.038 (9)	0.076 (15)	0.007 (10)	0.046 (10)	0.013 (9)
C12A	0.077 (17)	0.058 (11)	0.073 (12)	0.004 (12)	0.007 (11)	−0.015 (9)
C4A	0.097 (14)	0.035 (8)	0.068 (13)	0.000 (8)	0.038 (10)	0.003 (8)
C6A	0.13 (2)	0.039 (10)	0.078 (17)	0.007 (11)	0.051 (13)	0.007 (11)
C8A	0.106 (19)	0.046 (10)	0.080 (13)	−0.012 (12)	0.014 (13)	0.007 (9)
C11A	0.10 (2)	0.060 (11)	0.083 (17)	0.001 (13)	−0.006 (15)	−0.022 (11)
C9A	0.09 (2)	0.048 (10)	0.090 (17)	−0.008 (13)	−0.006 (15)	0.007 (11)
C14A	0.15 (4)	0.06 (2)	0.13 (3)	−0.01 (2)	0.06 (3)	0.04 (2)
C2A	0.125 (19)	0.033 (10)	0.077 (17)	−0.014 (11)	0.047 (13)	0.005 (10)
C15A	0.11 (3)	0.14 (4)	0.11 (2)	0.01 (3)	0.06 (2)	−0.03 (2)
C7A	0.097 (17)	0.038 (8)	0.070 (12)	−0.002 (10)	0.017 (11)	−0.002 (8)
C13A	0.118 (18)	0.045 (15)	0.10 (2)	0.020 (12)	0.025 (13)	0.006 (14)
C473	0.108 (10)	0.079 (18)	0.091 (16)	0.006 (11)	0.006 (10)	−0.019 (14)
C474	0.108 (10)	0.079 (18)	0.091 (16)	0.006 (11)	0.006 (10)	−0.019 (14)
C476	0.108 (10)	0.079 (18)	0.091 (16)	0.006 (11)	0.006 (10)	−0.019 (14)
C477	0.108 (10)	0.079 (18)	0.091 (16)	0.006 (11)	0.006 (10)	−0.019 (14)
C350	0.134 (13)	0.15 (2)	0.121 (16)	−0.029 (13)	0.036 (12)	−0.078 (15)
C351	0.140 (14)	0.131 (18)	0.116 (16)	−0.030 (13)	0.043 (12)	−0.077 (14)
C430	0.18 (2)	0.057 (5)	0.035 (4)	−0.013 (9)	0.034 (8)	−0.010 (4)
C429	0.18 (2)	0.057 (5)	0.035 (4)	−0.013 (9)	0.034 (8)	−0.010 (4)
C431	0.18 (2)	0.057 (5)	0.035 (4)	−0.013 (9)	0.034 (8)	−0.010 (4)
C428	0.18 (2)	0.057 (5)	0.035 (4)	−0.013 (9)	0.034 (8)	−0.010 (4)
C427	0.18 (2)	0.057 (5)	0.035 (4)	−0.013 (9)	0.034 (8)	−0.010 (4)
N411	0.18 (2)	0.057 (5)	0.035 (4)	−0.013 (9)	0.034 (8)	−0.010 (4)
C3A	0.103 (16)	0.035 (10)	0.061 (14)	−0.007 (10)	0.043 (10)	−0.003 (10)
C10A	0.10 (2)	0.058 (13)	0.095 (17)	−0.010 (15)	−0.015 (15)	−0.013 (11)

Geometric parameters (Å, º)

I303—Zn32	2.532 (9)	C329—H329	0.9500
I416—Zn48	2.480 (17)	C329—C328	1.39 (3)
I415—Zn48	2.531 (17)	C353—H353	0.9500
I306—Zn33	2.475 (10)	C353—C354	1.38 (4)
I304—Zn32	2.532 (8)	C306—C303	1.54 (3)
I309—Zn35	2.532 (5)	C355—H355	0.9500
I413—Zn47	2.511 (15)	C355—C356	1.35 (3)
I317—Zn39	2.538 (11)	C375—C374	1.32 (3)
I305—Zn33	2.552 (10)	C375—C376	1.46 (4)
I310—Zn35	2.538 (6)	C375—C474	1.32 (4)
I414—Zn47	2.555 (17)	C375—C476	1.46 (4)
I312—Zn36	2.507 (7)	C339—C340	1.54 (4)
I318—Zn39	2.530 (13)	C339—C338	1.37 (4)
I302—Zn31	2.530 (6)	C328—H328	0.9500
I301—Zn31	2.528 (5)	C389—H389	0.9500
I311—Zn36	2.522 (7)	C389—C390	1.41 (4)
Zn48—N329	2.08 (3)	C321—C324	1.45 (3)
Zn48—N336^i	2.10 (5)	C321—C320	1.47 (3)
Zn32—N306	2.07 (2)	C321—C322	1.39 (3)
Zn32—N307	2.10 (2)	C364—H364	0.9500
Zn39—N330	2.08 (2)	C364—C365	1.40 (3)
Zn39—N331	2.078 (18)	C401—H401	0.9500
Zn33—N305^ii	2.25 (12)	C401—C400	1.35 (3)
Zn33—N411	2.03 (4)	C320—H320	0.9500
Zn35—N318	2.07 (2)	C320—C319	1.26 (3)
Zn35—N319	2.053 (18)	C354—H354	0.9500
Zn36—N323	2.164 (18)	C368—H368	0.9500
Zn36—N317^iii	2.08 (2)	C368—C369	1.41 (3)
Zn47—N324	2.10 (2)	C318—H318	0.9500
Zn47—N325	2.09 (2)	C403—H403	0.9500
Zn31—N335^iv	2.111 (19)	C356—H356	0.9500
Zn31—N301	2.012 (16)	C390—H390	0.9500
N327—C379	1.29 (3)	C370—C369	1.44 (3)
N327—C378	1.33 (3)	C370—C371	1.45 (4)
N303—C307	1.33 (3)	C358—H358	0.9500
N303—C306	1.30 (3)	C358—C359	1.37 (3)
N334—C397	1.29 (2)	C407—H407	0.9500
N334—C398	1.40 (2)	C407—C408	1.35 (3)
N322—C361	1.34 (2)	C323—H323	0.9500
N322—C362	1.33 (3)	C323—C322	1.38 (3)
N332—C398	1.26 (2)	C359—H359	0.9500
N332—C396	1.40 (2)	C400—H400	0.9500
N333—C397	1.38 (2)	C336—H336	0.9500
N333—C396	1.32 (3)	C336—C335	1.45 (3)
N308—C326	1.35 (3)	C372—H372	0.9500
N308—C324	1.31 (3)	C372—C371	1.39 (3)
N312—C336	1.33 (3)	C394—H394	0.9500
N312—C332	1.36 (3)	C335—H335	0.9500
N312—Zn34	2.10 (2)	C314—H314	0.9500
N312—Zn44	2.12 (2)	C314—C315	1.40 (4)
N312—Zn54	1.94 (6)	C337—H337	0.9500
N304—C307	1.37 (3)	C337—C338	1.38 (5)
N304—C308	1.35 (3)	C319—H319	0.9500
N329—C384	1.32 (3)	C383—H383	0.9500
N329—C383	1.33 (3)	C366—H366	0.9500
N329—Zn38	2.08 (2)	C366—C367	1.44 (3)
N326—C380	1.31 (3)	C374—H374	0.9500
N326—C378	1.33 (3)	C374—C373	1.48 (4)
C379—N328	1.41 (3)	C315—H315	0.9500
C379—C381	1.47 (3)	C408—H408	0.9500
N302—C308	1.35 (3)	C322—H322	0.9500
N302—C306	1.30 (3)	C331—H331	0.9500
N309—C325	1.31 (3)	C331—C330	1.35 (3)
N309—C324	1.33 (2)	C392—H392	0.9500
N314—C344	1.32 (3)	C392—C391	1.40 (3)
N314—C342	1.31 (3)	C340—H340	0.9500
N330—C390	1.31 (3)	C340—C341	1.32 (4)
N330—C386	1.30 (4)	C333—H333	0.9500
N330—Zn49	2.10 (2)	C333—C332	1.43 (3)
N330—Zn59	1.98 (11)	C367—H367	0.9500
N324—C368	1.36 (3)	C376—H376	0.9500
N324—C372	1.36 (3)	C376—C377	1.38 (4)
N324—Zn37	2.117 (18)	C332—H332	0.9500
N321—C361	1.30 (2)	C391—H391	0.9500
N321—C360	1.33 (3)	C369—H369	0.9500
N331—C395	1.29 (3)	C373—H373	0.9500
N331—C391	1.33 (3)	C371—H371	0.9500
N331—Zn49	2.082 (17)	C338—H338	0.9500
N331—Zn59	2.14 (11)	C377—H377	0.9500
N335—C402	1.25 (3)	C341—H341	0.9500
N335—C401	1.32 (3)	C330—H330	0.9500
N335—Zn41^v	2.13 (2)	C387—H387	0.9500
N315—C343	1.25 (3)	C387—C386	1.41 (4)
N315—C342	1.34 (3)	C386—H386	0.9500
N318—C354	1.34 (3)	I316—Zn38	2.480 (7)
N318—Zn45	2.07 (3)	Zn38—I315	2.537 (6)
N318—C350	1.26 (4)	C345—C349	1.40 (4)
N311—C329	1.27 (3)	C345—C346	1.42 (4)
N311—C330	1.30 (3)	I409—Zn45	2.529 (17)
N311—Zn43	2.19 (2)	Zn45—I410	2.529 (17)
N328—C380	1.36 (3)	I406—Zn43	2.468 (12)
N325—C373	1.30 (3)	Zn43—I405	2.544 (12)
N325—C377	1.34 (3)	I402—Zn41	2.518 (16)
N325—Zn37	2.10 (2)	Zn41—I401	2.515 (14)
N325—C473	1.30 (4)	Zn41—N301	2.41 (3)
N325—C477	1.34 (4)	I314—Zn37	2.534 (5)
N313—C337	1.32 (4)	Zn37—I313	2.546 (5)
N313—C341	1.32 (4)	N301—C305	1.3900
N313—Zn34	2.05 (3)	N301—C301	1.3900
N313—Zn44	2.07 (3)	C305—H305	0.9500
N313—Zn54	2.13 (15)	C305—C304	1.3900
N306—C318	1.28 (3)	C304—H304	0.9500
N306—C314	1.30 (3)	C304—C303	1.3900
N306—Zn42	2.08 (2)	C303—C302	1.3900
N336—C404	1.36 (3)	C302—H302	0.9500
N336—C408	1.30 (3)	C302—C301	1.3900
N336—Zn38^vi	2.104 (19)	C301—H301	0.9500
C397—C399	1.50 (3)	C349—H349	0.9500
N323—C366	1.23 (3)	C349—C348	1.39 (3)
N323—Zn46	2.14 (2)	C346—H346	0.9500
N323—C365	1.32 (3)	C346—C347	1.47 (4)
C343—N316	1.41 (3)	I404—Zn42	2.524 (13)
C343—C345	1.50 (4)	Zn42—I403	2.521 (12)
C393—C396	1.48 (2)	I308—Zn34	2.506 (13)
C393—C394	1.38 (3)	Zn34—I307	2.552 (12)
C393—C392	1.32 (3)	N317—C347	1.37 (4)
N320—C362	1.38 (3)	N317—Zn46^viii	2.22 (3)
N320—C360	1.36 (3)	N317—C348	1.34 (4)
C307—C309	1.45 (3)	C347—H347	0.9500
C357—C360	1.48 (3)	Zn46—I412	2.524 (18)
C357—C356	1.43 (3)	Zn46—I411	2.515 (18)
C357—C358	1.33 (3)	I408—Zn44	2.522 (10)
N319—C355	1.33 (3)	Zn44—I407	2.569 (10)
N319—C359	1.36 (3)	I508—Zn54	2.516 (18)
N319—Zn45	2.06 (2)	I507—Zn54	2.558 (19)
C380—C388	1.48 (3)	C365—H365	0.9500
C385—H385	0.9500	C348—H348	0.9500
C385—C381	1.40 (3)	I417—Zn49	2.541 (8)
C385—C384	1.34 (3)	Zn49—I418	2.535 (7)
C363—C361	1.42 (3)	I517—Zn59	2.540 (18)
C363—C364	1.40 (3)	Zn59—I518	2.530 (19)
C363—C367	1.44 (3)	O3A—C12A	1.36 (3)
C388—C389	1.36 (3)	O3A—C15A	1.433 (19)
C388—C387	1.34 (3)	C1A—H1A	0.9500
C308—C316	1.49 (3)	C1A—C6A	1.393 (18)
C316—C317	1.32 (3)	C1A—C2A	1.385 (18)
C316—C315	1.39 (3)	O1A—H1AA	0.8400
C352—C344	1.45 (4)	O1A—C13A	1.425 (19)
C352—C353	1.35 (4)	O2A—C8A	1.37 (3)
C352—C351	1.43 (3)	O2A—C14A	1.441 (18)
C381—C382	1.43 (3)	C5A—C4A	1.402 (18)
N307—C323	1.33 (3)	C5A—C6A	1.380 (18)
N307—C319	1.37 (3)	C5A—C13A	1.49 (3)
N307—Zn42	2.05 (2)	C12A—C11A	1.39 (2)
N316—C344	1.32 (3)	C12A—C7A	1.398 (19)
C309—C310	1.3900	C4A—C7A	1.50 (3)
C309—C313	1.3900	C4A—C3A	1.385 (18)
C310—H310	0.9500	C6A—H6A	0.9500
C310—C311	1.3900	C8A—C9A	1.38 (2)
C311—H311	0.9500	C8A—C7A	1.397 (19)
C311—N305	1.3900	C11A—H11A	0.9500
N305—C312	1.3900	C11A—C10A	1.39 (2)
N305—Zn43^vii	1.853 (16)	C9A—H9A	0.9500
C312—H312	0.9500	C9A—C10A	1.39 (2)
C312—C313	1.3900	C14A—H14A	0.9800
C313—H313	0.9500	C14A—H14B	0.9800
C378—C375	1.51 (3)	C14A—H14C	0.9800
N310—C326	1.31 (3)	C2A—H2A	0.9500
N310—C325	1.35 (3)	C2A—C3A	1.388 (18)
C406—C405	1.32 (3)	C15A—H15A	0.9800
C406—C398	1.43 (3)	C15A—H15B	0.9800
C406—C407	1.38 (3)	C15A—H15C	0.9800
C395—H395	0.9500	C13A—H13A	0.9900
C395—C394	1.37 (3)	C13A—H13B	0.9900
C402—H402	0.9500	C473—H473	0.9500
C402—C403	1.43 (3)	C473—C474	1.48 (4)
C402—Zn41^v	2.59 (2)	C474—H474	0.9500
C404—H404	0.9500	C476—H476	0.9500
C404—C405	1.38 (3)	C476—C477	1.38 (4)
C384—H384	0.9500	C477—H477	0.9500
C405—H405	0.9500	C350—H350	0.9500
C317—H317	0.9500	C350—C351	1.41 (4)
C317—C318	1.42 (3)	C351—H351	0.9500
C362—C370	1.44 (3)	C430—H430	0.9500
C326—C334	1.48 (3)	C430—C431	1.35 (3)
C382—H382	0.9500	C430—N411	1.30 (3)
C382—C383	1.40 (3)	C429—H429	0.9500
C334—C335	1.35 (3)	C429—C428	1.40 (3)
C334—C333	1.41 (3)	C429—N411	1.28 (3)
C327—C325	1.48 (3)	C431—H431	0.9500
C327—C328	1.39 (3)	C431—C427	1.41 (4)
C327—C331	1.40 (3)	C428—H428	0.9500
C399—C403	1.41 (3)	C428—C427	1.40 (4)
C399—C400	1.35 (3)	C3A—H3A	0.9500
C342—C339	1.49 (4)	C10A—H10A	0.9500
C325—C427	1.48 (3)
I416—Zn48—I415	118.1 (13)	C399—C403—C402	118 (2)
N329—Zn48—I416	109.7 (12)	C399—C403—H403	121.2
N329—Zn48—I415	112.0 (12)	C357—C356—H356	120.0
N329—Zn48—N336^i	99.3 (14)	C355—C356—C357	120 (2)
N336^i—Zn48—I416	111.8 (14)	C355—C356—H356	120.0
N336^i—Zn48—I415	104.2 (12)	N330—C390—C389	117 (3)
I304—Zn32—I303	124.7 (3)	N330—C390—H390	121.5
N306—Zn32—I303	108.6 (8)	C389—C390—H390	121.5
N306—Zn32—I304	104.8 (8)	C362—C370—C369	127 (2)
N306—Zn32—N307	100.3 (8)	C362—C370—C371	118 (2)
N307—Zn32—I303	109.6 (7)	C369—C370—C371	115 (2)
N307—Zn32—I304	106.1 (8)	C357—C358—H358	119.8
I318—Zn39—I317	124.0 (6)	C357—C358—C359	120 (2)
N330—Zn39—I317	106.2 (8)	C359—C358—H358	119.8
N330—Zn39—I318	109.7 (8)	C406—C407—H407	118.7
N330—Zn39—N331	101.8 (8)	C408—C407—C406	123 (2)
N331—Zn39—I317	104.9 (7)	C408—C407—H407	118.7
N331—Zn39—I318	108.0 (8)	N307—C323—H323	118.6
I306—Zn33—I305	128.3 (6)	N307—C323—C322	122.8 (18)
N305^ii—Zn33—I306	109 (5)	C322—C323—H323	118.6
N305^ii—Zn33—I305	101 (5)	N319—C359—C358	123 (2)
N411—Zn33—I306	98 (4)	N319—C359—H359	118.5
N411—Zn33—I305	118 (3)	C358—C359—H359	118.5
N411—Zn33—N305^ii	98 (5)	C399—C400—C401	121 (2)
I309—Zn35—I310	124.8 (2)	C399—C400—H400	119.7
N318—Zn35—I309	105.7 (7)	C401—C400—H400	119.7
N318—Zn35—I310	107.9 (6)	N312—C336—H336	121.1
N319—Zn35—I309	108.1 (6)	N312—C336—C335	118 (3)
N319—Zn35—I310	106.7 (7)	C335—C336—H336	121.1
N319—Zn35—N318	101.2 (8)	N324—C372—H372	120.4
I312—Zn36—I311	127.7 (2)	N324—C372—C371	119 (3)
N323—Zn36—I312	105.0 (7)	C371—C372—H372	120.4
N323—Zn36—I311	108.0 (6)	C393—C394—H394	121.7
N317^iii—Zn36—I312	110.7 (8)	C395—C394—C393	117 (2)
N317^iii—Zn36—I311	104.6 (8)	C395—C394—H394	121.7
N317^iii—Zn36—N323	96.5 (8)	C334—C335—C336	122 (2)
I413—Zn47—I414	123.2 (8)	C334—C335—H335	119.2
N324—Zn47—I413	121.0 (10)	C336—C335—H335	119.2
N324—Zn47—I414	94.2 (8)	N306—C314—H314	116.6
N325—Zn47—I413	116.8 (10)	N306—C314—C315	127 (2)
N325—Zn47—I414	94.9 (8)	C315—C314—H314	116.6
N325—Zn47—N324	101.2 (10)	N313—C337—H337	118.5
I301—Zn31—I302	119.77 (19)	N313—C337—C338	123 (3)
N335^iv—Zn31—I302	105.4 (7)	C338—C337—H337	118.5
N335^iv—Zn31—I301	110.5 (6)	N307—C319—H319	118.2
N301—Zn31—I302	106.8 (6)	C320—C319—N307	124 (2)
N301—Zn31—I301	107.9 (7)	C320—C319—H319	118.2
N301—Zn31—N335^iv	105.6 (8)	N329—C383—C382	124 (2)
C379—N327—C378	117.5 (18)	N329—C383—H383	118.1
C306—N303—C307	117 (2)	C382—C383—H383	118.1
C397—N334—C398	113.7 (15)	N323—C366—H366	119.5
C362—N322—C361	114.1 (17)	N323—C366—C367	121 (2)
C398—N332—C396	117.8 (17)	C367—C366—H366	119.5
C396—N333—C397	114.3 (15)	C375—C374—H374	122.9
C324—N308—C326	113.6 (16)	C375—C374—C373	114 (3)
C336—N312—C332	122 (2)	C373—C374—H374	122.9
C336—N312—Zn34	118.8 (19)	C316—C315—C314	114 (3)
C336—N312—Zn44	115.6 (18)	C316—C315—H315	123.1
C336—N312—Zn54	110 (2)	C314—C315—H315	123.1
C332—N312—Zn34	118.7 (15)	N336—C408—C407	122 (2)
C332—N312—Zn44	121.9 (15)	N336—C408—H408	119.1
C332—N312—Zn54	127.7 (18)	C407—C408—H408	119.1
C308—N304—C307	114 (2)	C321—C322—H322	119.4
C384—N329—Zn48	120 (2)	C323—C322—C321	121 (2)
C384—N329—C383	119 (2)	C323—C322—H322	119.4
C384—N329—Zn38	126 (2)	C327—C331—H331	120.7
C383—N329—Zn48	120.4 (16)	C330—C331—C327	119 (2)
C383—N329—Zn38	114.6 (15)	C330—C331—H331	120.7
C380—N326—C378	116.4 (19)	C393—C392—H392	121.4
N327—C379—N328	126.7 (16)	C393—C392—C391	117 (2)
N327—C379—C381	121.8 (17)	C391—C392—H392	121.4
N328—C379—C381	112 (2)	C339—C340—H340	118.8
C306—N302—C308	116 (2)	C341—C340—C339	122 (3)
C325—N309—C324	116 (2)	C341—C340—H340	118.8
C342—N314—C344	115 (2)	C334—C333—H333	120.2
C390—N330—Zn39	118 (2)	C334—C333—C332	120 (2)
C390—N330—Zn49	119 (2)	C332—C333—H333	120.1
C390—N330—Zn59	136 (3)	C363—C367—C366	117 (2)
C386—N330—Zn39	119.4 (17)	C363—C367—H367	121.6
C386—N330—C390	122 (2)	C366—C367—H367	121.6
C386—N330—Zn49	118.8 (17)	C375—C376—H376	120.5
C386—N330—Zn59	102 (2)	C377—C376—C375	119 (3)
C368—N324—Zn47	101.7 (15)	C377—C376—H376	120.5
C368—N324—Zn37	122.3 (15)	N312—C332—C333	119 (2)
C372—N324—Zn47	136.0 (19)	N312—C332—H332	120.3
C372—N324—C368	122 (2)	C333—C332—H332	120.3
C372—N324—Zn37	115.9 (17)	N331—C391—C392	123 (2)
C361—N321—C360	118.3 (19)	N331—C391—H391	118.3
C395—N331—Zn39	126.2 (15)	C392—C391—H391	118.3
C395—N331—C391	116.4 (18)	C368—C369—C370	119 (3)
C395—N331—Zn49	125.1 (15)	C368—C369—H369	120.3
C395—N331—Zn59	114 (3)	C370—C369—H369	120.3
C391—N331—Zn39	117.1 (15)	N325—C373—C374	122 (3)
Zn31^v—N335—Zn41^v	27.2 (4)	N325—C373—H373	119.1
C402—N335—Zn31^v	121.7 (16)	C374—C373—H373	119.1
C402—N335—C401	119 (2)	C370—C371—H371	118.7
C402—N335—Zn41^v	96.6 (15)	C372—C371—C370	123 (2)
C401—N335—Zn31^v	118.9 (16)	C372—C371—H371	118.7
C401—N335—Zn41^v	144.2 (17)	C339—C338—C337	122 (3)
C343—N315—C342	114 (2)	C339—C338—H338	119.0
C354—N318—Zn35	125 (2)	C337—C338—H338	119.0
C354—N318—Zn45	115 (2)	N325—C377—C376	118 (3)
C350—N318—C354	117 (2)	N325—C377—H377	120.9
C350—N318—Zn45	127.2 (18)	C376—C377—H377	120.9
C329—N311—C330	118 (2)	N313—C341—C340	120 (3)
C329—N311—Zn43	127 (2)	N313—C341—H341	119.8
C330—N311—Zn43	114.3 (18)	C340—C341—H341	119.8
C380—N328—C379	108 (2)	N311—C330—C331	124 (2)
C373—N325—Zn47	106 (2)	N311—C330—H330	118.2
C373—N325—C377	123 (3)	C331—C330—H330	118.2
C377—N325—Zn47	130 (2)	C388—C387—H387	119.8
C473—N325—Zn37	121 (2)	C388—C387—C386	120 (3)
C473—N325—C477	122 (3)	C386—C387—H387	119.8
C477—N325—Zn37	114 (2)	N330—C386—C387	121 (3)
C337—N313—C341	121 (3)	N330—C386—H386	119.7
C337—N313—Zn34	119.2 (19)	C387—C386—H386	119.7
C337—N313—Zn44	121.7 (19)	N329—Zn38—N336^i	99.0 (7)
C337—N313—Zn54	129 (2)	N329—Zn38—I316	108.2 (7)
C341—N313—Zn34	120 (2)	N329—Zn38—I315	107.8 (7)
C341—N313—Zn44	117 (2)	N336^i—Zn38—I316	104.4 (7)
C341—N313—Zn54	110 (2)	N336^i—Zn38—I315	108.1 (7)
C318—N306—Zn32	126 (2)	I316—Zn38—I315	126.1 (4)
C318—N306—C314	118 (2)	C349—C345—C343	125 (3)
C318—N306—Zn42	119 (2)	C349—C345—C346	118 (3)
C314—N306—Zn32	116.1 (16)	C346—C345—C343	117 (3)
C314—N306—Zn42	123.5 (16)	N318—Zn45—I409	110.7 (11)
Zn48^vi—N336—Zn38^vi	5.9 (7)	N318—Zn45—I410	111.4 (12)
C404—N336—Zn48^vi	122.2 (14)	N319—Zn45—N318	101.0 (11)
C404—N336—Zn38^vi	118.9 (14)	N319—Zn45—I409	102.0 (9)
C408—N336—Zn48^vi	117.8 (15)	N319—Zn45—I410	111.5 (13)
C408—N336—C404	118.5 (18)	I409—Zn45—I410	118.4 (9)
C408—N336—Zn38^vi	122.0 (14)	N311—Zn43—I406	105.6 (13)
N334—C397—N333	127 (2)	N311—Zn43—I405	102.2 (12)
N334—C397—C399	118.5 (15)	N305^ii—Zn43—N311	100 (5)
N333—C397—C399	114.2 (16)	N305^ii—Zn43—I406	108 (6)
C366—N323—Zn36	114.2 (16)	N305^ii—Zn43—I405	107 (7)
C366—N323—Zn46	125.2 (18)	I406—Zn43—I405	129.5 (7)
C366—N323—C365	125 (2)	N335^iv—Zn41—C402^iv	28.6 (7)
C365—N323—Zn36	119.5 (15)	N335^iv—Zn41—I402	120.1 (9)
C365—N323—Zn46	107.0 (17)	N335^iv—Zn41—I401	100.3 (8)
N315—C343—N316	128 (2)	N335^iv—Zn41—N301	92.4 (10)
N315—C343—C345	120 (2)	I401—Zn41—I402	120.8 (7)
N316—C343—C345	111 (3)	N301—Zn41—C402^iv	99.8 (9)
C394—C393—C396	117.6 (18)	N301—Zn41—I402	127.5 (9)
C392—C393—C396	120.8 (18)	N301—Zn41—I401	88.0 (8)
C392—C393—C394	121.2 (19)	N324—Zn37—I314	106.7 (6)
C360—N320—C362	111.8 (17)	N324—Zn37—I313	110.6 (6)
N303—C307—N304	123 (2)	N325—Zn37—N324	100.3 (8)
N303—C307—C309	118.4 (19)	N325—Zn37—I314	111.8 (6)
N304—C307—C309	118 (2)	N325—Zn37—I313	103.8 (6)
C356—C357—C360	117.7 (19)	I314—Zn37—I313	121.71 (17)
C358—C357—C360	125 (2)	C305—N301—Zn31	117.5 (12)
C358—C357—C356	117.0 (19)	C305—N301—Zn41	96.2 (11)
C355—N319—Zn35	121.7 (16)	C305—N301—C301	120.0
C355—N319—C359	117 (2)	C301—N301—Zn31	122.5 (12)
C355—N319—Zn45	130.2 (17)	C301—N301—Zn41	142.3 (11)
C359—N319—Zn35	121.3 (15)	N301—C305—H305	120.0
C359—N319—Zn45	112.1 (16)	C304—C305—N301	120.0
N326—C380—N328	128 (2)	C304—C305—H305	120.0
N326—C380—C388	116 (2)	C305—C304—H304	120.0
N328—C380—C388	115 (2)	C303—C304—C305	120.0
C381—C385—H385	118.5	C303—C304—H304	120.0
C384—C385—H385	118.5	C304—C303—C306	120.9 (17)
C384—C385—C381	123 (2)	C304—C303—C302	120.0
C361—C363—C367	118.0 (18)	C302—C303—C306	119.1 (16)
C364—C363—C361	124.5 (18)	C303—C302—H302	120.0
C364—C363—C367	117 (2)	C301—C302—C303	120.0
C389—C388—C380	122 (2)	C301—C302—H302	120.0
C387—C388—C380	122 (3)	N301—C301—H301	120.0
C387—C388—C389	116 (2)	C302—C301—N301	120.0
N304—C308—C316	116 (2)	C302—C301—H301	120.0
N302—C308—N304	124 (2)	C345—C349—H349	118.2
N302—C308—C316	120 (2)	C348—C349—C345	124 (3)
C317—C316—C308	123 (2)	C348—C349—H349	118.2
C317—C316—C315	118 (2)	C345—C346—H346	121.8
C315—C316—C308	118 (3)	C345—C346—C347	116 (3)
C353—C352—C344	124 (2)	C347—C346—H346	121.8
C353—C352—C351	116 (2)	N306—Zn42—I404	109.3 (9)
C351—C352—C344	119 (3)	N306—Zn42—I403	107.8 (8)
C385—C381—C379	125.2 (18)	N307—Zn42—N306	101.4 (9)
C385—C381—C382	116 (2)	N307—Zn42—I404	111.1 (10)
C382—C381—C379	119 (2)	N307—Zn42—I403	100.5 (8)
C323—N307—Zn32	121.7 (15)	I403—Zn42—I404	124.2 (6)
C323—N307—C319	117 (2)	N312—Zn34—I308	107.8 (8)
C323—N307—Zn42	116.0 (15)	N312—Zn34—I307	110.8 (8)
C319—N307—Zn32	121.3 (17)	N313—Zn34—N312	103.3 (10)
C319—N307—Zn42	126.2 (17)	N313—Zn34—I308	105.1 (8)
C344—N316—C343	110 (3)	N313—Zn34—I307	106.8 (8)
C310—C309—C307	118.7 (15)	I308—Zn34—I307	121.4 (7)
C310—C309—C313	120.0	Zn36^viii—N317—Zn46^viii	28.3 (6)
C313—C309—C307	121.1 (15)	C347—N317—Zn36^viii	119 (2)
C309—C310—H310	120.0	C347—N317—Zn46^viii	91 (2)
C309—C310—C311	120.0	C348—N317—Zn36^viii	119 (2)
C311—C310—H310	120.0	C348—N317—C347	121 (3)
C310—C311—H311	120.0	C348—N317—Zn46^viii	147 (2)
N305—C311—C310	120.0	C346—C347—H347	119.2
N305—C311—H311	120.0	N317—C347—C346	122 (3)
C311—N305—Zn33^vii	120.6 (9)	N317—C347—H347	119.2
C311—N305—C312	120.0	N323—Zn46—N317^iii	93.1 (9)
C311—N305—Zn43^vii	117.2 (10)	N323—Zn46—I412	96.6 (9)
C312—N305—Zn33^vii	118.9 (8)	N323—Zn46—I411	117.5 (10)
C312—N305—Zn43^vii	122.7 (10)	N317^iii—Zn46—I412	87.0 (10)
N305—C312—H312	120.0	N317^iii—Zn46—I411	126.2 (11)
C313—C312—N305	120.0	I411—Zn46—I412	127.4 (10)
C313—C312—H312	120.0	N312—Zn44—I408	105.1 (7)
C309—C313—H313	120.0	N312—Zn44—I407	110.2 (7)
C312—C313—C309	120.0	N313—Zn44—N312	102.4 (9)
C312—C313—H313	120.0	N313—Zn44—I408	109.6 (8)
N327—C378—C375	118.3 (19)	N313—Zn44—I407	106.9 (7)
N326—C378—N327	122 (2)	I408—Zn44—I407	121.1 (5)
N326—C378—C375	119.3 (18)	N312—Zn54—N313	106 (6)
C326—N310—C325	114 (2)	N312—Zn54—I508	121 (2)
C405—C406—C398	124 (2)	N312—Zn54—I507	113 (2)
C405—C406—C407	113.0 (18)	N313—Zn54—I508	91 (4)
C407—C406—C398	123 (2)	N313—Zn54—I507	76 (3)
N331—C395—H395	117.5	I508—Zn54—I507	126 (3)
N331—C395—C394	125 (2)	N323—C365—C364	119 (2)
C394—C395—H395	117.5	N323—C365—H365	120.3
N322—C361—C363	117.0 (17)	C364—C365—H365	120.3
N321—C361—N322	124.3 (19)	C349—C348—H348	120.3
N321—C361—C363	118.5 (16)	N317—C348—C349	119 (3)
N335—C402—H402	118.7	N317—C348—H348	120.3
N335—C402—C403	123 (2)	N330—Zn49—I417	104.9 (7)
N335—C402—Zn41^v	54.8 (12)	N330—Zn49—I418	108.4 (7)
C403—C402—H402	118.7	N331—Zn49—N330	101.0 (7)
C403—C402—Zn41^v	172 (2)	N331—Zn49—I417	107.2 (7)
N336—C404—H404	121.0	N331—Zn49—I418	107.6 (8)
N336—C404—C405	118 (2)	I418—Zn49—I417	125.2 (4)
C405—C404—H404	121.0	N330—Zn59—N331	103 (3)
N329—C384—C385	121 (3)	N330—Zn59—I517	109 (4)
N329—C384—H384	119.3	N330—Zn59—I518	109 (4)
C385—C384—H384	119.3	N331—Zn59—I517	119 (5)
C406—C405—C404	125 (2)	N331—Zn59—I518	92 (3)
C406—C405—H405	117.5	I518—Zn59—I517	123 (3)
C404—C405—H405	117.5	C12A—O3A—C15A	119 (3)
C316—C317—H317	118.7	C6A—C1A—H1A	119.9
C316—C317—C318	123 (2)	C2A—C1A—H1A	119.9
C318—C317—H317	118.7	C2A—C1A—C6A	120 (2)
N322—C362—N320	126.6 (19)	C13A—O1A—H1AA	109.5
N322—C362—C370	118 (2)	C8A—O2A—C14A	116 (3)
N320—C362—C370	115 (2)	C4A—C5A—C13A	121 (2)
N308—C326—C334	117 (2)	C6A—C5A—C4A	119.0 (19)
N310—C326—N308	126 (2)	C6A—C5A—C13A	120 (2)
N310—C326—C334	116 (2)	O3A—C12A—C11A	122 (2)
C381—C382—H382	121.6	O3A—C12A—C7A	115 (2)
C383—C382—C381	117 (2)	C11A—C12A—C7A	123 (2)
C383—C382—H382	121.6	C5A—C4A—C7A	121 (2)
N314—C344—C352	117 (2)	C3A—C4A—C5A	119.7 (18)
N314—C344—N316	127 (3)	C3A—C4A—C7A	118 (2)
N316—C344—C352	116 (3)	C1A—C6A—H6A	119.6
C335—C334—C326	117.4 (19)	C5A—C6A—C1A	121 (2)
C335—C334—C333	118 (2)	C5A—C6A—H6A	119.6
C333—C334—C326	125 (2)	O2A—C8A—C9A	124 (2)
C328—C327—C325	120.0 (19)	O2A—C8A—C7A	115 (2)
C328—C327—C331	118 (2)	C9A—C8A—C7A	120.0 (15)
C331—C327—C325	122 (2)	C12A—C11A—H11A	121.1
C403—C399—C397	119.6 (17)	C10A—C11A—C12A	117.8 (19)
C400—C399—C397	124.4 (18)	C10A—C11A—H11A	121.1
C400—C399—C403	116 (2)	C8A—C9A—H9A	119.2
N314—C342—N315	125 (3)	C8A—C9A—C10A	121.6 (17)
N314—C342—C339	121 (2)	C10A—C9A—H9A	119.2
N315—C342—C339	114 (2)	O2A—C14A—H14A	109.5
N309—C325—N310	124 (2)	O2A—C14A—H14B	109.5
N309—C325—C327	121 (2)	O2A—C14A—H14C	109.5
N309—C325—C427	122 (3)	H14A—C14A—H14B	109.5
N310—C325—C327	115 (2)	H14A—C14A—H14C	109.5
N310—C325—C427	114 (3)	H14B—C14A—H14C	109.5
N311—C329—H329	117.0	C1A—C2A—H2A	120.6
N311—C329—C328	126 (2)	C1A—C2A—C3A	119 (2)
C328—C329—H329	117.0	C3A—C2A—H2A	120.6
C352—C353—H353	118.6	O3A—C15A—H15A	109.5
C352—C353—C354	123 (2)	O3A—C15A—H15B	109.5
C354—C353—H353	118.6	O3A—C15A—H15C	109.5
N303—C306—N302	126 (3)	H15A—C15A—H15B	109.5
N303—C306—C303	119 (2)	H15A—C15A—H15C	109.5
N302—C306—C303	115 (2)	H15B—C15A—H15C	109.5
N319—C355—H355	118.7	C12A—C7A—C4A	124 (2)
N319—C355—C356	123 (2)	C8A—C7A—C12A	117.3 (18)
C356—C355—H355	118.7	C8A—C7A—C4A	118 (2)
C374—C375—C378	118 (2)	O1A—C13A—C5A	113 (3)
C374—C375—C376	121 (3)	O1A—C13A—H13A	109.0
C376—C375—C378	120 (2)	O1A—C13A—H13B	109.0
C474—C375—C378	118 (2)	C5A—C13A—H13A	109.0
C474—C375—C476	122 (3)	C5A—C13A—H13B	109.0
C476—C375—C378	120 (2)	H13A—C13A—H13B	107.8
C342—C339—C340	122 (2)	N325—C473—H473	118.8
C338—C339—C342	127 (3)	N325—C473—C474	122 (3)
C338—C339—C340	111 (3)	C474—C473—H473	118.8
N334—C398—C406	117.6 (17)	C375—C474—C473	114 (3)
N332—C398—N334	124.5 (17)	C375—C474—H474	123.0
N332—C398—C406	117.8 (19)	C473—C474—H474	123.0
C327—C328—H328	122.6	C375—C476—H476	120.7
C329—C328—C327	115 (2)	C477—C476—C375	119 (3)
C329—C328—H328	122.6	C477—C476—H476	120.7
C388—C389—H389	118.3	N325—C477—C476	118 (3)
C388—C389—C390	123 (2)	N325—C477—H477	120.8
C390—C389—H389	118.3	C476—C477—H477	120.8
C324—C321—C320	122.9 (19)	N318—C350—H350	116.6
C322—C321—C324	125 (2)	N318—C350—C351	127 (3)
C322—C321—C320	112 (2)	C351—C350—H350	116.6
N308—C324—N309	125.5 (18)	C352—C351—H351	122.6
N308—C324—C321	116.3 (17)	C350—C351—C352	115 (3)
N309—C324—C321	118.0 (18)	C350—C351—H351	122.6
C363—C364—H364	120.1	C431—C430—H430	117.5
C363—C364—C365	120 (2)	N411—C430—H430	117.5
C365—C364—H364	120.1	N411—C430—C431	125 (3)
N335—C401—H401	118.3	C428—C429—H429	118.0
N335—C401—C400	123 (2)	N411—C429—H429	118.0
C400—C401—H401	118.3	N411—C429—C428	124 (4)
C321—C320—H320	118.3	C430—C431—H431	121.7
C319—C320—C321	123 (2)	C430—C431—C427	117 (3)
C319—C320—H320	118.3	C427—C431—H431	121.7
N318—C354—C353	121 (3)	C429—C428—H428	123.2
N318—C354—H354	119.6	C429—C428—C427	114 (3)
C353—C354—H354	119.6	C427—C428—H428	123.2
N324—C368—H368	119.5	C431—C427—C325	122 (3)
N324—C368—C369	121 (2)	C428—C427—C325	120 (3)
C369—C368—H368	119.5	C428—C427—C431	116 (4)
N306—C318—C317	119 (3)	C430—N411—Zn33	121 (4)
N306—C318—H318	120.3	C429—N411—Zn33	121 (4)
C317—C318—H318	120.3	C429—N411—C430	117 (3)
N321—C360—N320	124.4 (19)	C4A—C3A—C2A	121 (2)
N321—C360—C357	120 (2)	C4A—C3A—H3A	119.5
N320—C360—C357	115.3 (19)	C2A—C3A—H3A	119.5
N332—C396—C393	119.9 (18)	C11A—C10A—H10A	120.0
N333—C396—N332	122.6 (16)	C9A—C10A—C11A	120.0 (16)
N333—C396—C393	117.5 (16)	C9A—C10A—H10A	120.0
C402—C403—H403	121.2
Zn48—N329—C384—C385	−171 (2)	C355—N319—C359—C358	0 (4)
Zn48—N329—C383—C382	176 (2)	C375—C374—C373—N325	11 (6)
Zn48^vi—N336—C404—C405	−165 (2)	C375—C376—C377—N325	8 (6)
Zn48^vi—N336—C408—C407	174 (3)	C375—C476—C477—N325	9 (9)
Zn32—N306—C318—C317	−174.7 (15)	C339—C340—C341—N313	9 (7)
Zn32—N306—C314—C315	177 (2)	C398—N334—C397—N333	−4 (4)
Zn32—N307—C323—C322	−172 (2)	C398—N334—C397—C399	170 (2)
Zn32—N307—C319—C320	175 (3)	C398—N332—C396—N333	0 (4)
Zn39—N330—C390—C389	−179.5 (18)	C398—N332—C396—C393	177 (2)
Zn39—N330—C386—C387	−177 (3)	C398—C406—C405—C404	−172 (3)
Zn39—N331—C395—C394	172 (2)	C398—C406—C407—C408	−179 (3)
Zn39—N331—C391—C392	−173 (2)	C328—C327—C325—N309	8 (7)
Zn33^vii—N305—C312—C313	−172.0 (10)	C328—C327—C325—N310	−176 (4)
Zn35—N318—C354—C353	177 (2)	C328—C327—C331—C330	6 (8)
Zn35—N319—C355—C356	175 (2)	C389—C388—C387—C386	3 (5)
Zn35—N319—C359—C358	−176 (2)	C321—C320—C319—N307	−5 (6)
Zn36—N323—C366—C367	174 (3)	C324—N308—C326—N310	0 (4)
Zn36—N323—C365—C364	−169 (2)	C324—N308—C326—C334	−174 (2)
Zn36^viii—N317—C347—C346	178 (3)	C324—N309—C325—N310	1 (4)
Zn36^viii—N317—C348—C349	−173.6 (18)	C324—N309—C325—C327	175 (4)
Zn47—N324—C368—C369	170 (2)	C324—N309—C325—C427	−173 (8)
Zn47—N324—C372—C371	−176 (2)	C324—C321—C320—C319	−179 (3)
Zn47—N325—C373—C374	180 (4)	C324—C321—C322—C323	−177 (3)
Zn47—N325—C377—C376	171 (3)	C364—C363—C361—N322	−179 (3)
Zn31^v—N335—C402—C403	−178 (2)	C364—C363—C361—N321	−4 (4)
Zn31^v—N335—C401—C400	172 (2)	C364—C363—C367—C366	7 (4)
Zn31—N301—C305—C304	179.8 (11)	C401—N335—C402—C403	−5 (5)
Zn31—N301—C301—C302	−179.8 (12)	C401—N335—C402—Zn41^v	−176 (3)
N327—C379—N328—C380	−4 (3)	C320—C321—C324—N308	−177 (3)
N327—C379—C381—C385	168 (2)	C320—C321—C324—N309	8 (4)
N327—C379—C381—C382	−12 (3)	C320—C321—C322—C323	−3 (4)
N327—C378—C375—C374	25 (4)	C354—N318—C350—C351	10 (6)
N327—C378—C375—C376	−148 (3)	C368—N324—C372—C371	−6 (5)
N327—C378—C375—C474	−1 (5)	C318—N306—C314—C315	−7 (4)
N327—C378—C375—C476	−179 (4)	C360—N321—C361—N322	−4 (4)
N303—C307—C309—C310	−8 (2)	C360—N321—C361—C363	−179 (2)
N303—C307—C309—C313	176.7 (14)	C360—N320—C362—N322	3 (4)
N303—C306—C303—C304	−160.0 (18)	C360—N320—C362—C370	−173 (2)
N303—C306—C303—C302	18 (3)	C360—C357—C356—C355	176 (3)
N334—C397—C399—C403	15 (4)	C360—C357—C358—C359	−177 (3)
N334—C397—C399—C400	−167 (3)	C396—N332—C398—N334	−1 (4)
N322—C362—C370—C369	−174 (3)	C396—N332—C398—C406	−180 (2)
N322—C362—C370—C371	8 (4)	C396—N333—C397—N334	3 (4)
N333—C397—C399—C403	−171 (2)	C396—N333—C397—C399	−171 (2)
N333—C397—C399—C400	8 (4)	C396—C393—C394—C395	176 (2)
N308—C326—C334—C335	−176 (3)	C396—C393—C392—C391	−176 (3)
N308—C326—C334—C333	7 (4)	C403—C399—C400—C401	−10 (4)
N312—C336—C335—C334	14 (5)	C356—C357—C360—N321	4 (4)
N304—C307—C309—C310	174.7 (14)	C356—C357—C360—N320	−178 (3)
N304—C307—C309—C313	−1 (2)	C356—C357—C358—C359	−2 (4)
N304—C308—C316—C317	−6 (3)	C390—N330—C386—C387	9 (5)
N304—C308—C316—C315	−174 (2)	C358—C357—C360—N321	179 (3)
N326—C380—C388—C389	159 (2)	C358—C357—C360—N320	−3 (4)
N326—C380—C388—C387	−27 (4)	C358—C357—C356—C355	0 (4)
N326—C378—C375—C374	−159 (4)	C407—C406—C405—C404	8 (5)
N326—C378—C375—C376	28 (4)	C407—C406—C398—N334	2 (4)
N326—C378—C375—C474	175 (5)	C407—C406—C398—N332	−180 (3)
N326—C378—C375—C476	−2 (5)	C323—N307—C319—C320	1 (5)
C379—N327—C378—N326	4 (3)	C359—N319—C355—C356	−2 (4)
C379—N327—C378—C375	−179.5 (17)	C400—C399—C403—C402	4 (4)
C379—N328—C380—N326	2 (3)	C336—N312—C332—C333	3 (5)
C379—N328—C380—C388	−177.3 (16)	C372—N324—C368—C369	−3 (4)
C379—C381—C382—C383	−173 (2)	C394—C393—C396—N332	10 (4)
N302—C308—C316—C317	−178 (2)	C394—C393—C396—N333	−173 (2)
N302—C308—C316—C315	13 (3)	C394—C393—C392—C391	−4 (4)
N302—C306—C303—C304	23 (3)	C335—C334—C333—C332	−3 (5)
N302—C306—C303—C302	−158.6 (18)	C314—N306—C318—C317	10 (3)
N309—C325—C427—C431	173 (8)	C337—N313—C341—C340	−8 (7)
N309—C325—C427—C428	10 (14)	C319—N307—C323—C322	2 (5)
N314—C342—C339—C340	14 (4)	C383—N329—C384—C385	4 (3)
N314—C342—C339—C338	−165 (3)	C366—N323—C365—C364	0 (5)
N324—C368—C369—C370	12 (4)	C374—C375—C376—C377	5 (6)
N324—C372—C371—C370	6 (6)	C315—C316—C317—C318	−11 (3)
N331—C395—C394—C393	−1 (4)	C408—N336—C404—C405	1 (4)
N335—C402—C403—C399	4 (5)	C322—C321—C324—N308	−3 (4)
N335—C401—C400—C399	9 (5)	C322—C321—C324—N309	−178 (3)
N315—C343—N316—C344	−8 (3)	C322—C321—C320—C319	6 (5)
N315—C343—C345—C349	165 (2)	C331—C327—C325—N309	−166 (4)
N315—C343—C345—C346	−16 (4)	C331—C327—C325—N310	9 (7)
N315—C342—C339—C340	−166 (3)	C331—C327—C328—C329	−11 (8)
N315—C342—C339—C338	14 (5)	C392—C393—C396—N332	−177 (3)
N318—C350—C351—C352	−13 (6)	C392—C393—C396—N333	0 (4)
N311—C329—C328—C327	10 (9)	C392—C393—C394—C395	4 (4)
N328—C379—C381—C385	−11 (3)	C340—C339—C338—C337	0 (6)
N328—C379—C381—C382	169 (2)	C333—C334—C335—C336	−6 (5)
N328—C380—C388—C389	−21 (3)	C367—C363—C361—N322	9 (4)
N328—C380—C388—C387	153 (3)	C367—C363—C361—N321	−176 (2)
N325—C473—C474—C375	−10 (9)	C367—C363—C364—C365	−4 (4)
N313—C337—C338—C339	1 (7)	C376—C375—C374—C373	−14 (6)
N306—C314—C315—C316	−5 (5)	C332—N312—C336—C335	−12 (5)
N336—C404—C405—C406	−9 (5)	C391—N331—C395—C394	−1 (4)
C397—N334—C398—N332	3 (4)	C369—C370—C371—C372	3 (5)
C397—N334—C398—C406	−178 (2)	C373—N325—C377—C376	−11 (6)
C397—N333—C396—N332	−1 (3)	C371—C370—C369—C368	−11 (4)
C397—N333—C396—C393	−177 (2)	C338—C339—C340—C341	−5 (6)
C397—C399—C403—C402	−178 (2)	C377—N325—C373—C374	1 (6)
C397—C399—C400—C401	172 (3)	C341—N313—C337—C338	3 (7)
N323—C366—C367—C363	−8 (5)	C330—N311—C329—C328	−3 (8)
C343—N315—C342—N314	4 (3)	C387—C388—C389—C390	0 (4)
C343—N315—C342—C339	−176 (2)	C386—N330—C390—C389	−6 (4)
C343—N316—C344—N314	11 (3)	Zn38—N329—C384—C385	−171.9 (17)
C343—N316—C344—C352	−175.4 (19)	Zn38—N329—C383—C382	178 (2)
C343—C345—C349—C348	179 (2)	Zn38^vi—N336—C404—C405	−171 (2)
C343—C345—C346—C347	−175 (3)	Zn38^vi—N336—C408—C407	178 (3)
C393—C392—C391—N331	1 (5)	C345—C343—N316—C344	170 (2)
N320—C362—C370—C369	2 (4)	C345—C349—C348—N317	−1 (4)
N320—C362—C370—C371	−175 (3)	C345—C346—C347—N317	−7 (5)
C307—N303—C306—N302	−1 (3)	Zn45—N318—C354—C353	−178 (2)
C307—N303—C306—C303	−177.7 (18)	Zn45—N318—C350—C351	−175 (3)
C307—N304—C308—N302	−2 (3)	Zn45—N319—C355—C356	167 (2)
C307—N304—C308—C316	−174.4 (17)	Zn45—N319—C359—C358	−170 (3)
C307—C309—C310—C311	−175.3 (15)	Zn43—N311—C329—C328	−176 (5)
C307—C309—C313—C312	175.2 (16)	Zn43—N311—C330—C331	171 (3)
C357—C358—C359—N319	1 (5)	Zn43^vii—N305—C312—C313	−175.1 (12)
N319—C355—C356—C357	1 (5)	Zn41^v—N335—C402—C403	171 (3)
C380—N326—C378—N327	−6 (3)	Zn41^v—N335—C401—C400	−174 (3)
C380—N326—C378—C375	178.1 (19)	Zn41—N301—C305—C304	−168.9 (9)
C380—C388—C389—C390	174 (2)	Zn41—N301—C301—C302	161.7 (16)
C380—C388—C387—C386	−171 (3)	Zn37—N324—C368—C369	173 (2)
C385—C381—C382—C383	7 (4)	Zn37—N324—C372—C371	178 (3)
C363—C364—C365—N323	0 (4)	Zn37—N325—C473—C474	177 (5)
C388—C389—C390—N330	1 (4)	Zn37—N325—C477—C476	−178 (5)
C388—C387—C386—N330	−8 (6)	N301—C305—C304—C303	0.0
C308—N304—C307—N303	−2 (3)	C305—N301—C301—C302	0.0
C308—N304—C307—C309	175.3 (16)	C305—C304—C303—C306	178.4 (17)
C308—N302—C306—N303	−2 (3)	C305—C304—C303—C302	0.0
C308—N302—C306—C303	174.4 (17)	C304—C303—C302—C301	0.0
C308—C316—C317—C318	−179.8 (19)	C303—C302—C301—N301	0.0
C308—C316—C315—C314	−178 (2)	C301—N301—C305—C304	0.0
C316—C317—C318—N306	−1 (3)	C349—C345—C346—C347	4 (5)
C352—C353—C354—N318	0 (4)	C346—C345—C349—C348	0 (4)
C381—C379—N328—C380	175.0 (17)	Zn42—N306—C318—C317	−172.3 (16)
C381—C385—C384—N329	−4 (3)	Zn42—N306—C314—C315	175 (2)
C381—C382—C383—N329	−7 (4)	Zn42—N307—C323—C322	−167 (3)
N307—C323—C322—C321	0 (5)	Zn42—N307—C319—C320	169 (3)
N316—C343—C345—C349	−13 (3)	Zn34—N312—C336—C335	175 (2)
N316—C343—C345—C346	167 (3)	Zn34—N312—C332—C333	176 (2)
C309—C310—C311—N305	0.0	Zn34—N313—C337—C338	175 (4)
C310—C309—C313—C312	0.0	Zn34—N313—C341—C340	180 (4)
C310—C311—N305—Zn33^vii	171.9 (10)	C347—N317—C348—C349	−2 (4)
C310—C311—N305—C312	0.0	Zn46—N323—C366—C367	−156 (2)
C310—C311—N305—Zn43^vii	175.4 (11)	Zn46—N323—C365—C364	163 (2)
C311—N305—C312—C313	0.0	Zn46^viii—N317—C347—C346	178 (3)
N305—C312—C313—C309	0.0	Zn46^viii—N317—C348—C349	−168 (2)
C313—C309—C310—C311	0.0	Zn44—N312—C336—C335	174 (2)
C378—N327—C379—N328	1 (3)	Zn44—N312—C332—C333	176 (2)
C378—N327—C379—C381	−177.7 (17)	Zn44—N313—C337—C338	173 (3)
C378—N326—C380—N328	2 (3)	Zn44—N313—C341—C340	−178 (4)
C378—N326—C380—C388	−178.4 (18)	Zn54—N312—C336—C335	173 (5)
C378—C375—C374—C373	174 (3)	Zn54—N312—C332—C333	177 (6)
C378—C375—C376—C377	177 (3)	Zn54—N313—C337—C338	175 (4)
C378—C375—C474—C473	−176 (4)	Zn54—N313—C341—C340	179 (4)
C378—C375—C476—C477	176 (5)	C365—N323—C366—C367	4 (5)
N310—C326—C334—C335	9 (4)	C348—N317—C347—C346	6 (5)
N310—C326—C334—C333	−168 (3)	Zn49—N330—C390—C389	179.8 (18)
N310—C325—C427—C431	−1 (14)	Zn49—N330—C386—C387	−177 (3)
N310—C325—C427—C428	−164 (8)	Zn49—N331—C395—C394	172 (2)
C406—C407—C408—N336	−8 (6)	Zn59—N330—C390—C389	172 (4)
C395—N331—C391—C392	1 (5)	Zn59—N330—C386—C387	−169 (4)
C361—N322—C362—N320	−7 (4)	Zn59—N331—C395—C394	−171 (3)
C361—N322—C362—C370	169 (2)	O3A—C12A—C11A—C10A	179 (3)
C361—N321—C360—N320	0 (4)	O3A—C12A—C7A—C4A	1 (4)
C361—N321—C360—C357	179 (2)	O3A—C12A—C7A—C8A	−180 (3)
C361—C363—C364—C365	−176 (3)	C1A—C2A—C3A—C4A	2 (5)
C361—C363—C367—C366	−180 (3)	O2A—C8A—C9A—C10A	179 (4)
C402—N335—C401—C400	−1 (5)	O2A—C8A—C7A—C12A	−179 (3)
C404—N336—C408—C407	7 (5)	O2A—C8A—C7A—C4A	0 (3)
C384—N329—C383—C382	2 (4)	C5A—C4A—C7A—C12A	−67 (5)
C384—C385—C381—C379	178 (2)	C5A—C4A—C7A—C8A	114 (3)
C384—C385—C381—C382	−2 (3)	C5A—C4A—C3A—C2A	−5 (5)
C405—C406—C398—N334	−178 (3)	C12A—C11A—C10A—C9A	0 (5)
C405—C406—C398—N332	1 (4)	C4A—C5A—C6A—C1A	1 (6)
C405—C406—C407—C408	1 (5)	C4A—C5A—C13A—O1A	−154 (3)
C317—C316—C315—C314	13 (4)	C6A—C1A—C2A—C3A	3 (6)
C362—N322—C361—N321	7 (4)	C6A—C5A—C4A—C7A	173 (3)
C362—N322—C361—C363	−178 (2)	C6A—C5A—C4A—C3A	4 (5)
C362—N320—C360—N321	0 (4)	C6A—C5A—C13A—O1A	28 (5)
C362—N320—C360—C357	−178 (2)	C8A—C9A—C10A—C11A	0 (4)
C362—C370—C369—C368	171 (3)	C11A—C12A—C7A—C4A	−179 (3)
C362—C370—C371—C372	−179 (3)	C11A—C12A—C7A—C8A	0 (4)
C326—N308—C324—N309	0 (4)	C9A—C8A—C7A—C12A	0 (2)
C326—N308—C324—C321	−174 (2)	C9A—C8A—C7A—C4A	179 (3)
C326—N310—C325—N309	0 (4)	C14A—O2A—C8A—C9A	7 (5)
C326—N310—C325—C327	−175 (4)	C14A—O2A—C8A—C7A	−174 (3)
C326—N310—C325—C427	174 (7)	C2A—C1A—C6A—C5A	−4 (6)
C326—C334—C335—C336	176 (3)	C15A—O3A—C12A—C11A	0 (5)
C326—C334—C333—C332	174 (3)	C15A—O3A—C12A—C7A	180 (4)
C344—N314—C342—N315	−1 (3)	C7A—C12A—C11A—C10A	0 (5)
C344—N314—C342—C339	178 (2)	C7A—C4A—C3A—C2A	−174 (3)
C344—C352—C353—C354	175 (3)	C7A—C8A—C9A—C10A	0 (2)
C344—C352—C351—C350	−170 (3)	C13A—C5A—C4A—C7A	−6 (5)
C334—C333—C332—N312	5 (5)	C13A—C5A—C4A—C3A	−174 (3)
C327—C331—C330—N311	1 (7)	C13A—C5A—C6A—C1A	179 (4)
C342—N314—C344—C352	179 (2)	C473—N325—C477—C476	−18 (9)
C342—N314—C344—N316	−7 (3)	C474—C375—C476—C477	−1 (9)
C342—N315—C343—N316	1 (3)	C476—C375—C474—C473	2 (8)
C342—N315—C343—C345	−176 (2)	C477—N325—C473—C474	19 (9)
C342—C339—C340—C341	176 (4)	C350—N318—C354—C353	−3 (4)
C342—C339—C338—C337	179 (4)	C351—C352—C344—N314	−18 (4)
C325—N309—C324—N308	−1 (4)	C351—C352—C344—N316	167 (3)
C325—N309—C324—C321	174 (2)	C351—C352—C353—C354	−3 (4)
C325—N310—C326—N308	−1 (4)	C430—C431—C427—C325	172 (11)
C325—N310—C326—C334	174 (2)	C430—C431—C427—C428	−24 (13)
C325—C327—C328—C329	174 (4)	C429—C428—C427—C325	−164 (10)
C325—C327—C331—C330	−179 (4)	C429—C428—C427—C431	32 (14)
C329—N311—C330—C331	−3 (7)	C431—C430—N411—Zn33	177 (8)
C353—C352—C344—N314	163 (2)	C431—C430—N411—C429	4 (16)
C353—C352—C344—N316	−11 (4)	C428—C429—N411—Zn33	−167 (10)
C353—C352—C351—C350	9 (5)	C428—C429—N411—C430	7 (18)
C306—N303—C307—N304	3 (3)	N411—C430—C431—C427	5 (15)
C306—N303—C307—C309	−173.8 (18)	N411—C429—C428—C427	−26 (17)
C306—N302—C308—N304	4 (3)	C3A—C4A—C7A—C12A	101 (4)
C306—N302—C308—C316	176.0 (18)	C3A—C4A—C7A—C8A	−78 (4)
C306—C303—C302—C301	−178.4 (17)

Symmetry codes: (i) x, −y+2, z+1/2; (ii) x, −y, z−1/2; (iii) x, −y+1, z−1/2; (iv) x+1/2, y−3/2, z+1; (v) x−1/2, y+3/2, z−1; (vi) x, −y+2, z−1/2; (vii) x, −y, z+1/2; (viii) x, −y+1, z+1/2.

catena-[bis(mu-2,4,6-tri(pyridin-4-yl)-1,3,5-triazine)-hexaiodo-tri-zinc cyclohexane solvate (4_1_24b)

Crystal data

C36H24I6N12Zn3·1.727(C6H12)	F(000) = 6519
Mr = 1727.54	Dx = 1.517 Mg m^−3
Monoclinic, C2/c	Cu Kα radiation, λ = 1.54184 Å
a = 34.3474 (9) Å	Cell parameters from 8256 reflections
b = 15.1342 (3) Å	θ = 2.7–73.5°
c = 29.5974 (9) Å	µ = 20.58 mm^−1
β = 100.420 (2)°	T = 100 K
V = 15131.6 (7) Å^3	Block, colourless
Z = 8	0.22 × 0.09 × 0.05 mm

Data collection

Rigaku 007HF equipped with Varimax confocal mirrors and a UG2 goniometer and HyPix 6000HE detector diffractometer	13719 independent reflections
Radiation source: Rotating anode, Rigaku 007 HF	10910 reflections with I > 2σ(I)
Varimax focusing mirrors monochromator	Rint = 0.036
Detector resolution: 10 pixels mm^-1	θmax = 68.2°, θmin = 2.6°
profile data from ω–scans	h = −41→38
Absorption correction: analytical CrysAlisPro 1.171.41.122a (Rigaku Oxford Diffraction, 2021) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.	k = −18→9
Tmin = 0.132, Tmax = 0.426	l = −35→34
48974 measured reflections

Refinement

Refinement on F^2	Primary atom site location: dual
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.064	H-atom parameters constrained
wR(F^2) = 0.208	w = 1/[σ^2(Fo^2) + (0.1156P)^2 + 78.6523P] where P = (Fo^2 + 2Fc^2)/3
S = 1.06	(Δ/σ)max = 0.001
13719 reflections	Δρmax = 1.38 e Å^−3
910 parameters	Δρmin = −0.49 e Å^−3
586 restraints

Special details

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 (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
I303	0.38380 (5)	0.26231 (12)	0.44773 (8)	0.0541 (3)	0.573
I304	0.47354 (6)	0.34417 (13)	0.35967 (6)	0.0583 (4)	0.573
I305	0.11803 (12)	0.2619 (2)	0.07569 (18)	0.250 (3)	0.5991
I306	0.15745 (13)	0.4362 (4)	−0.03133 (16)	0.234 (3)	0.5991
Zn32	0.42000 (11)	0.3739 (2)	0.40661 (12)	0.0424 (9)	0.573
I301	0.37385 (11)	0.8447 (2)	0.80696 (14)	0.0897 (7)	0.4154
I302	0.26887 (14)	0.7704 (3)	0.7028 (2)	0.1119 (11)	0.4154
Zn33	0.13308 (19)	0.4095 (4)	0.0430 (2)	0.141 (4)	0.5991
Zn31	0.3294 (2)	0.8639 (6)	0.7295 (2)	0.0732 (14)	0.4154
N308	0.28067 (17)	0.5510 (4)	0.2243 (2)	0.0613 (16)
N306	0.43999 (18)	0.4749 (4)	0.4528 (2)	0.0583 (15)
N309	0.31671 (18)	0.6783 (4)	0.2510 (2)	0.0633 (16)
N310	0.26668 (18)	0.6878 (4)	0.1849 (2)	0.0629 (16)
N307	0.37811 (18)	0.4497 (4)	0.3620 (2)	0.0619 (16)
N303	0.4677 (2)	0.8574 (4)	0.5814 (2)	0.0671 (17)
N302	0.4338 (2)	0.7241 (4)	0.5603 (2)	0.0625 (16)
N305	0.5855 (2)	1.0112 (5)	0.5411 (3)	0.078 (2)
N304	0.48637 (19)	0.7675 (4)	0.5234 (2)	0.0640 (16)
N312	0.1754 (2)	0.4707 (4)	0.0910 (3)	0.081 (2)
C308	0.4581 (2)	0.7113 (5)	0.5312 (3)	0.0615 (19)
C316	0.4536 (2)	0.6273 (5)	0.5046 (3)	0.0622 (19)
C309	0.5229 (2)	0.9011 (5)	0.5463 (3)	0.065 (2)
N311	0.3126 (3)	1.0011 (5)	0.2196 (3)	0.091 (2)
C325	0.2948 (2)	0.7219 (4)	0.2171 (3)	0.0605 (18)
C317	0.4758 (2)	0.6086 (5)	0.4712 (3)	0.0590 (18)
H317	0.495837	0.648231	0.465590	0.071*
C318	0.4685 (2)	0.5320 (5)	0.4464 (3)	0.0579 (17)
H318	0.484200	0.518703	0.423958	0.069*
C324	0.3083 (2)	0.5928 (4)	0.2534 (3)	0.0597 (18)
C307	0.4898 (2)	0.8383 (5)	0.5503 (3)	0.0629 (19)
C327	0.3004 (2)	0.8198 (5)	0.2167 (3)	0.068 (2)
C326	0.2618 (2)	0.6005 (4)	0.1897 (3)	0.0588 (18)
C321	0.3312 (2)	0.5428 (4)	0.2918 (3)	0.0594 (18)
N301	0.3609 (3)	0.8477 (5)	0.6761 (3)	0.096 (3)
C306	0.4397 (2)	0.7978 (5)	0.5851 (3)	0.065 (2)
C313	0.5373 (3)	0.9071 (5)	0.5080 (3)	0.073 (2)
H313	0.526295	0.872760	0.481922	0.087*
C315	0.4251 (3)	0.5656 (5)	0.5124 (3)	0.069 (2)
H315	0.409740	0.575121	0.535646	0.083*
C303	0.4127 (3)	0.8148 (5)	0.6167 (3)	0.070 (2)
C334	0.2315 (2)	0.5554 (5)	0.1546 (3)	0.0633 (19)
C335	0.2076 (3)	0.6018 (5)	0.1209 (3)	0.075 (2)
H335	0.209947	0.664058	0.118545	0.090*
C314	0.4201 (3)	0.4908 (5)	0.4856 (3)	0.067 (2)
H314	0.401069	0.448478	0.491184	0.081*
C312	0.5688 (3)	0.9646 (5)	0.5062 (3)	0.074 (2)
H312	0.578381	0.969715	0.478140	0.089*
C322	0.3264 (3)	0.4533 (5)	0.2973 (3)	0.073 (2)
H322	0.306207	0.422475	0.277233	0.088*
C323	0.3510 (3)	0.4080 (5)	0.3321 (3)	0.076 (2)
H323	0.348320	0.345824	0.334459	0.092*
C336	0.1799 (3)	0.5556 (5)	0.0902 (3)	0.083 (3)
H336	0.162987	0.588174	0.067150	0.100*
C333	0.2266 (3)	0.4655 (5)	0.1567 (4)	0.084 (3)
H333	0.242611	0.431561	0.179966	0.101*
C311	0.5714 (3)	1.0046 (8)	0.5791 (4)	0.104 (4)
H311	0.582981	1.039691	0.604675	0.124*
C331	0.2807 (3)	0.8749 (6)	0.1835 (4)	0.097 (3)
H331	0.262630	0.850666	0.158451	0.116*
C332	0.1981 (3)	0.4255 (5)	0.1244 (4)	0.097 (4)
H332	0.194543	0.363416	0.126037	0.116*
C330	0.2868 (3)	0.9645 (7)	0.1859 (5)	0.108 (4)
H330	0.272143	1.001386	0.162883	0.129*
C320	0.3580 (3)	0.5844 (5)	0.3261 (3)	0.085 (3)
H320	0.360352	0.646959	0.326369	0.102*
C304	0.3792 (4)	0.7674 (7)	0.6141 (4)	0.096 (3)
H304	0.373710	0.720881	0.592336	0.115*
C319	0.3805 (3)	0.5358 (5)	0.3588 (3)	0.088 (3)
H319	0.399404	0.565734	0.380961	0.106*
C310	0.5405 (3)	0.9490 (7)	0.5841 (4)	0.095 (3)
H310	0.531630	0.944083	0.612567	0.114*
C328	0.3254 (4)	0.8588 (6)	0.2515 (4)	0.106 (4)
H328	0.339129	0.823903	0.275982	0.127*
C305	0.3528 (4)	0.7857 (7)	0.6426 (5)	0.105 (4)
H305	0.328459	0.754301	0.638852	0.126*
C329	0.3312 (5)	0.9496 (7)	0.2516 (4)	0.118 (5)
H329	0.349504	0.975136	0.276055	0.141*
C301	0.3939 (4)	0.8939 (9)	0.6788 (5)	0.115 (4)
H301	0.399469	0.939113	0.701283	0.138*
C302	0.4202 (4)	0.8785 (8)	0.6505 (4)	0.107 (4)
H302	0.443905	0.912003	0.653904	0.128*
I402	0.25603 (13)	0.7833 (3)	0.6833 (2)	0.188 (3)	0.538
Zn41	0.3185 (2)	0.8634 (5)	0.7175 (2)	0.118 (3)	0.538
I401	0.35756 (16)	0.8290 (2)	0.79658 (13)	0.193 (2)	0.538
I405	0.12028 (6)	0.26050 (15)	0.07067 (9)	0.0666 (6)	0.3737
Zn43	0.13639 (17)	0.4095 (4)	0.03861 (19)	0.0510 (13)	0.3737
I406	0.16050 (9)	0.4470 (2)	−0.03475 (9)	0.0746 (7)	0.3737
I502	0.2402 (4)	0.8125 (11)	0.6433 (5)	0.080*	0.0466
I501	0.3216 (4)	0.7947 (10)	0.7732 (5)	0.080*	0.0466
Zn51	0.3007 (10)	0.867 (2)	0.6896 (11)	0.080*	0.0466
I505	0.1178 (9)	0.246 (2)	0.1031 (11)	0.080*	0.0272
Zn53	0.125 (3)	0.399 (6)	0.070 (2)	0.080*	0.0272
I506	0.1454 (12)	0.416 (2)	−0.0095 (14)	0.080*	0.0272
I404	0.47720 (16)	0.3486 (4)	0.36301 (18)	0.144 (2)	0.427
Zn42	0.4212 (2)	0.3785 (5)	0.4043 (3)	0.100 (3)	0.427
I403	0.38191 (15)	0.2664 (3)	0.44057 (17)	0.131 (2)	0.427
C808	0.4173 (7)	0.2867 (16)	0.5896 (9)	0.105 (7)	0.3588
H80A	0.423988	0.315232	0.561939	0.127*	0.3588
H80B	0.432180	0.316836	0.617101	0.127*	0.3588
C809	0.4283 (8)	0.1894 (17)	0.5905 (8)	0.109 (7)	0.3588
H80C	0.457318	0.184195	0.593088	0.131*	0.3588
H80D	0.415795	0.162149	0.561038	0.131*	0.3588
C810	0.4156 (8)	0.1383 (19)	0.6298 (11)	0.123 (9)	0.3588
H81A	0.421059	0.074677	0.626079	0.148*	0.3588
H81B	0.431837	0.158036	0.659172	0.148*	0.3588
C811	0.3722 (8)	0.1497 (16)	0.6323 (12)	0.116 (8)	0.3588
H81C	0.366750	0.122959	0.661066	0.139*	0.3588
H81D	0.355701	0.119160	0.606092	0.139*	0.3588
C812	0.3616 (8)	0.2481 (16)	0.6312 (8)	0.095 (7)	0.3588
H81E	0.332851	0.254786	0.630456	0.114*	0.3588
H81F	0.375788	0.277004	0.659419	0.114*	0.3588
C807	0.3727 (7)	0.294 (2)	0.5891 (9)	0.109 (7)	0.3588
H80E	0.364989	0.356748	0.588941	0.131*	0.3588
H80F	0.358052	0.265912	0.560818	0.131*	0.3588
C806	0.4653 (9)	0.7167 (16)	0.3475 (7)	0.114 (7)	0.376
H80G	0.488303	0.691688	0.368710	0.136*	0.376
H80H	0.440903	0.694505	0.357073	0.136*	0.376
C805	0.4663 (10)	0.686 (2)	0.2986 (8)	0.133 (9)	0.376
H80I	0.462659	0.621472	0.296750	0.159*	0.376
H80J	0.492575	0.700082	0.291123	0.159*	0.376
C804	0.4343 (9)	0.730 (2)	0.2633 (9)	0.135 (10)	0.376
H80K	0.407810	0.712565	0.268787	0.162*	0.376
H80L	0.436813	0.710976	0.231998	0.162*	0.376
C803	0.4383 (10)	0.8317 (19)	0.2667 (7)	0.135 (9)	0.376
H80M	0.464745	0.850247	0.261251	0.162*	0.376
H80N	0.417913	0.860403	0.243458	0.162*	0.376
C802	0.4330 (9)	0.8586 (19)	0.3153 (8)	0.130 (9)	0.376
H80O	0.407070	0.837591	0.321015	0.156*	0.376
H80P	0.433673	0.923813	0.318101	0.156*	0.376
C801	0.4664 (7)	0.8180 (16)	0.3508 (7)	0.103 (7)	0.376
H80Q	0.463444	0.836532	0.382032	0.124*	0.376
H80R	0.492327	0.839756	0.345157	0.124*	0.376
C832	0.2365 (10)	0.310 (2)	0.4634 (9)	0.087 (8)	0.3256
H83C	0.214078	0.339054	0.443246	0.104*	0.3256
H83D	0.261466	0.333805	0.456171	0.104*	0.3256
C831	0.2348 (10)	0.216 (3)	0.4558 (10)	0.096 (10)	0.3256
H83E	0.208797	0.193636	0.460619	0.115*	0.3256
H83F	0.237302	0.203770	0.423649	0.115*	0.3256
C833	0.2345 (11)	0.328 (3)	0.5138 (11)	0.117 (14)	0.3256
H83G	0.236545	0.392185	0.519658	0.140*	0.3256
H83H	0.208499	0.307801	0.520102	0.140*	0.3256
C819	0.3734 (11)	0.417 (3)	0.2007 (10)	0.115 (11)	0.3033
H81G	0.377202	0.353981	0.193613	0.138*	0.3033
H81H	0.348638	0.421685	0.213170	0.138*	0.3033
C824	0.4079 (9)	0.446 (3)	0.2377 (8)	0.114 (10)	0.3033
H82A	0.411899	0.402110	0.262669	0.137*	0.3033
H82B	0.400842	0.503134	0.250844	0.137*	0.3033
C823	0.4467 (8)	0.458 (4)	0.2200 (11)	0.126 (11)	0.3033
H82C	0.457060	0.399625	0.213320	0.151*	0.3033
H82D	0.466461	0.486633	0.244136	0.151*	0.3033
C822	0.4412 (11)	0.515 (3)	0.1764 (11)	0.124 (11)	0.3033
H82E	0.435335	0.576615	0.184309	0.149*	0.3033
H82F	0.466207	0.515527	0.164208	0.149*	0.3033
C821	0.4079 (10)	0.481 (3)	0.1393 (8)	0.118 (9)	0.3033
H82G	0.415796	0.423730	0.127879	0.141*	0.3033
H82H	0.403968	0.523261	0.113234	0.141*	0.3033
C820	0.3687 (8)	0.470 (2)	0.1563 (9)	0.108 (8)	0.3033
H82I	0.357826	0.528853	0.161304	0.129*	0.3033
H82J	0.349589	0.439430	0.132289	0.129*	0.3033
C813	0.3152 (9)	0.519 (2)	0.4623 (13)	0.122 (11)	0.2581
H81I	0.339759	0.548824	0.457577	0.146*	0.2581
H81J	0.316135	0.457278	0.451300	0.146*	0.2581
C818	0.3139 (11)	0.518 (2)	0.5139 (12)	0.127 (11)	0.2581
H81K	0.291466	0.480529	0.519321	0.153*	0.2581
H81L	0.338623	0.491347	0.530836	0.153*	0.2581
C817	0.3091 (11)	0.611 (3)	0.5318 (13)	0.147 (13)	0.2581
H81M	0.307176	0.608631	0.564803	0.176*	0.2581
H81N	0.332509	0.647244	0.528780	0.176*	0.2581
C816	0.2717 (10)	0.654 (3)	0.5047 (15)	0.147 (13)	0.2581
H81O	0.269355	0.715215	0.515986	0.176*	0.2581
H81P	0.248185	0.620555	0.509753	0.176*	0.2581
C815	0.2730 (11)	0.657 (2)	0.4533 (14)	0.142 (12)	0.2581
H81Q	0.247708	0.680921	0.436556	0.170*	0.2581
H81R	0.294506	0.696716	0.448050	0.170*	0.2581
C814	0.2797 (10)	0.566 (3)	0.4337 (12)	0.131 (11)	0.2581
H81S	0.255745	0.528991	0.432881	0.158*	0.2581
H81T	0.284253	0.572329	0.401743	0.158*	0.2581
C829	0.4518 (9)	0.485 (3)	0.201 (2)	0.132 (12)	0.2682
H82K	0.477812	0.484319	0.191438	0.158*	0.2682
H82L	0.454541	0.520690	0.229988	0.158*	0.2682
C830	0.4392 (10)	0.390 (2)	0.2108 (17)	0.122 (11)	0.2682
H83A	0.437436	0.354246	0.182566	0.147*	0.2682
H83B	0.459181	0.362972	0.235102	0.147*	0.2682
C825	0.3987 (11)	0.392 (2)	0.2261 (14)	0.106 (10)	0.2682
H82M	0.401318	0.422932	0.255972	0.128*	0.2682
H82N	0.390076	0.330619	0.230477	0.128*	0.2682
C826	0.3672 (9)	0.439 (2)	0.1905 (18)	0.111 (11)	0.2682
H82O	0.362560	0.404484	0.161568	0.133*	0.2682
H82P	0.341978	0.441761	0.202145	0.133*	0.2682
C827	0.3806 (11)	0.533 (2)	0.1809 (17)	0.132 (11)	0.2682
H82Q	0.383746	0.568785	0.209284	0.158*	0.2682
H82R	0.360407	0.561523	0.157296	0.158*	0.2682
C828	0.4205 (13)	0.528 (3)	0.1637 (19)	0.142 (13)	0.2682
H82S	0.417296	0.491427	0.135401	0.171*	0.2682
H82T	0.429062	0.587485	0.156484	0.171*	0.2682

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
I303	0.0637 (7)	0.0300 (6)	0.0649 (6)	−0.0042 (5)	0.0019 (5)	0.0046 (4)
I304	0.0577 (7)	0.0596 (8)	0.0545 (6)	0.0138 (6)	0.0017 (5)	0.0049 (6)
I305	0.207 (3)	0.0619 (18)	0.387 (6)	−0.0008 (16)	−0.203 (3)	−0.010 (2)
I306	0.117 (3)	0.331 (6)	0.219 (4)	0.065 (3)	−0.061 (2)	−0.165 (4)
Zn32	0.0466 (18)	0.0255 (16)	0.0496 (16)	0.0022 (12)	−0.0057 (15)	0.0021 (12)
I301	0.1266 (14)	0.0448 (9)	0.0907 (13)	0.0103 (9)	0.0014 (10)	0.0094 (8)
I302	0.1003 (15)	0.0558 (13)	0.183 (3)	−0.0199 (10)	0.0353 (15)	−0.0447 (14)
Zn33	0.096 (4)	0.084 (4)	0.201 (7)	0.032 (3)	−0.085 (5)	−0.057 (5)
Zn31	0.081 (2)	0.0313 (19)	0.102 (3)	0.0040 (13)	0.002 (2)	−0.0051 (18)
N308	0.052 (3)	0.038 (3)	0.082 (4)	0.001 (2)	−0.020 (3)	0.000 (3)
N306	0.057 (3)	0.044 (3)	0.065 (3)	−0.004 (3)	−0.013 (3)	−0.001 (3)
N309	0.061 (3)	0.036 (3)	0.084 (4)	−0.001 (2)	−0.010 (3)	−0.006 (3)
N310	0.061 (3)	0.034 (3)	0.083 (4)	0.006 (2)	−0.016 (3)	0.002 (3)
N307	0.059 (3)	0.041 (3)	0.075 (4)	−0.001 (2)	−0.018 (3)	−0.001 (3)
N303	0.064 (4)	0.045 (3)	0.081 (4)	0.001 (3)	−0.019 (3)	0.000 (3)
N302	0.065 (4)	0.047 (3)	0.068 (4)	0.002 (3)	−0.010 (3)	0.001 (3)
N305	0.065 (4)	0.058 (4)	0.098 (5)	−0.007 (3)	−0.023 (4)	0.007 (4)
N304	0.061 (3)	0.049 (3)	0.071 (4)	−0.006 (3)	−0.018 (3)	−0.002 (3)
N312	0.072 (4)	0.049 (4)	0.104 (5)	0.007 (3)	−0.035 (4)	−0.009 (3)
C308	0.063 (4)	0.045 (4)	0.068 (4)	−0.004 (3)	−0.013 (4)	−0.002 (3)
C316	0.059 (4)	0.047 (4)	0.070 (4)	−0.001 (3)	−0.014 (4)	−0.001 (3)
C309	0.056 (4)	0.037 (3)	0.087 (5)	0.000 (3)	−0.022 (4)	−0.005 (3)
N311	0.118 (7)	0.038 (3)	0.118 (6)	−0.009 (4)	0.024 (5)	0.004 (4)
C325	0.055 (4)	0.035 (3)	0.085 (5)	0.002 (3)	−0.007 (3)	0.000 (3)
C317	0.053 (4)	0.047 (4)	0.067 (4)	−0.004 (3)	−0.014 (3)	0.001 (3)
C318	0.059 (4)	0.044 (4)	0.063 (4)	0.000 (3)	−0.011 (3)	0.002 (3)
C324	0.054 (4)	0.036 (3)	0.081 (5)	0.002 (3)	−0.010 (3)	−0.003 (3)
C307	0.065 (4)	0.044 (4)	0.070 (4)	−0.001 (3)	−0.015 (4)	−0.003 (3)
C327	0.071 (5)	0.039 (4)	0.088 (5)	−0.003 (3)	0.000 (4)	0.005 (4)
C326	0.053 (4)	0.033 (3)	0.081 (5)	0.001 (3)	−0.013 (3)	0.000 (3)
C321	0.052 (4)	0.039 (3)	0.076 (4)	0.003 (3)	−0.016 (3)	−0.005 (3)
N301	0.138 (8)	0.043 (4)	0.115 (6)	0.011 (4)	0.044 (6)	−0.003 (4)
C306	0.065 (4)	0.052 (4)	0.070 (4)	0.005 (3)	−0.015 (4)	−0.001 (3)
C313	0.074 (5)	0.050 (4)	0.083 (6)	−0.008 (4)	−0.013 (4)	−0.003 (4)
C315	0.079 (5)	0.057 (4)	0.070 (5)	−0.009 (4)	0.007 (4)	−0.003 (4)
C303	0.077 (5)	0.046 (4)	0.082 (5)	0.007 (4)	0.001 (4)	0.000 (4)
C334	0.055 (4)	0.041 (3)	0.083 (5)	0.006 (3)	−0.018 (4)	−0.001 (3)
C335	0.075 (5)	0.045 (4)	0.090 (5)	0.012 (4)	−0.023 (4)	−0.009 (4)
C314	0.071 (5)	0.050 (4)	0.079 (5)	−0.012 (3)	0.008 (4)	−0.005 (4)
C312	0.071 (5)	0.046 (4)	0.092 (6)	−0.008 (4)	−0.020 (4)	0.002 (4)
C322	0.075 (5)	0.043 (4)	0.087 (5)	−0.005 (3)	−0.027 (4)	0.000 (4)
C323	0.086 (5)	0.041 (4)	0.086 (5)	−0.004 (4)	−0.026 (4)	0.001 (4)
C336	0.080 (5)	0.045 (4)	0.104 (6)	0.016 (4)	−0.040 (5)	−0.008 (4)
C333	0.072 (5)	0.037 (4)	0.122 (7)	0.001 (3)	−0.040 (5)	−0.001 (4)
C311	0.093 (7)	0.103 (8)	0.104 (8)	−0.044 (6)	−0.012 (6)	−0.035 (6)
C331	0.089 (6)	0.044 (4)	0.139 (9)	0.000 (4)	−0.028 (6)	0.014 (5)
C332	0.081 (6)	0.042 (4)	0.138 (8)	0.007 (4)	−0.057 (6)	−0.002 (5)
C330	0.096 (7)	0.051 (5)	0.168 (11)	0.011 (5)	0.005 (8)	0.042 (7)
C320	0.093 (6)	0.037 (4)	0.103 (6)	−0.004 (4)	−0.040 (5)	0.002 (4)
C304	0.120 (9)	0.064 (6)	0.107 (7)	−0.015 (6)	0.028 (7)	−0.019 (5)
C319	0.100 (6)	0.039 (4)	0.099 (6)	−0.002 (4)	−0.052 (5)	0.002 (4)
C310	0.100 (7)	0.090 (7)	0.085 (6)	−0.037 (6)	−0.012 (5)	−0.017 (5)
C328	0.149 (10)	0.039 (4)	0.111 (8)	−0.015 (5)	−0.028 (7)	0.003 (5)
C305	0.116 (9)	0.064 (6)	0.145 (10)	−0.011 (6)	0.048 (8)	−0.009 (6)
C329	0.180 (13)	0.044 (5)	0.114 (8)	−0.021 (6)	−0.016 (8)	0.003 (5)
C301	0.117 (9)	0.091 (8)	0.145 (11)	−0.030 (7)	0.045 (8)	−0.038 (8)
C302	0.111 (8)	0.084 (7)	0.124 (9)	−0.015 (6)	0.018 (7)	−0.051 (7)
I402	0.210 (4)	0.0657 (17)	0.340 (7)	−0.064 (3)	0.189 (5)	−0.088 (3)
Zn41	0.195 (7)	0.0344 (18)	0.149 (5)	0.018 (4)	0.097 (5)	0.006 (3)
I401	0.367 (7)	0.091 (2)	0.148 (3)	0.116 (3)	0.119 (3)	0.0586 (19)
I405	0.0563 (10)	0.0277 (11)	0.0997 (14)	−0.0014 (8)	−0.0289 (10)	−0.0027 (9)
Zn43	0.041 (2)	0.035 (2)	0.068 (3)	0.0066 (17)	−0.014 (2)	−0.006 (2)
I406	0.0591 (15)	0.0957 (14)	0.0647 (13)	0.0017 (11)	−0.0002 (10)	−0.0221 (12)
I404	0.147 (4)	0.131 (4)	0.133 (3)	0.053 (3)	−0.030 (2)	−0.010 (2)
Zn42	0.097 (5)	0.064 (5)	0.113 (6)	0.001 (4)	−0.048 (4)	−0.007 (4)
I403	0.157 (3)	0.0645 (19)	0.143 (3)	−0.0283 (16)	−0.054 (2)	0.0180 (15)
C808	0.111 (14)	0.150 (17)	0.057 (12)	−0.003 (15)	0.017 (12)	−0.004 (13)
C809	0.121 (17)	0.148 (17)	0.063 (12)	−0.005 (14)	0.031 (12)	−0.041 (12)
C810	0.129 (17)	0.123 (19)	0.129 (19)	0.025 (15)	0.051 (16)	−0.001 (15)
C811	0.116 (16)	0.122 (16)	0.117 (19)	0.018 (15)	0.038 (15)	0.014 (15)
C812	0.101 (16)	0.117 (16)	0.072 (12)	0.007 (13)	0.026 (12)	0.003 (12)
C807	0.110 (14)	0.143 (19)	0.075 (13)	−0.004 (14)	0.019 (12)	0.016 (14)
C806	0.096 (16)	0.139 (16)	0.110 (13)	0.010 (15)	0.031 (13)	−0.011 (14)
C805	0.116 (18)	0.16 (2)	0.121 (15)	0.004 (17)	0.014 (15)	−0.039 (15)
C804	0.103 (18)	0.19 (2)	0.114 (15)	0.017 (18)	0.011 (14)	−0.048 (17)
C803	0.105 (18)	0.19 (2)	0.102 (13)	0.028 (18)	−0.008 (14)	−0.032 (16)
C802	0.113 (18)	0.17 (2)	0.092 (13)	0.024 (16)	−0.026 (13)	−0.035 (14)
C801	0.078 (13)	0.135 (16)	0.096 (13)	0.016 (14)	0.013 (11)	−0.013 (13)
C832	0.10 (2)	0.10 (2)	0.061 (14)	0.007 (17)	0.018 (14)	0.003 (14)
C831	0.086 (19)	0.14 (3)	0.065 (15)	0.03 (2)	0.034 (15)	0.005 (18)
C833	0.09 (2)	0.19 (4)	0.080 (19)	0.03 (2)	0.025 (17)	0.02 (2)
C819	0.14 (2)	0.13 (3)	0.062 (14)	−0.01 (2)	−0.009 (14)	−0.023 (15)
C824	0.104 (18)	0.16 (3)	0.069 (14)	0.003 (19)	0.001 (11)	−0.021 (17)
C823	0.122 (18)	0.16 (3)	0.100 (17)	0.01 (2)	0.030 (14)	−0.015 (19)
C822	0.13 (2)	0.14 (3)	0.106 (18)	0.01 (2)	0.028 (16)	−0.018 (17)
C821	0.17 (2)	0.10 (2)	0.091 (16)	0.001 (19)	0.028 (13)	−0.031 (15)
C820	0.143 (19)	0.10 (2)	0.075 (14)	−0.009 (17)	−0.005 (13)	−0.022 (14)
C813	0.068 (16)	0.12 (2)	0.17 (2)	−0.052 (15)	0.000 (18)	−0.02 (2)
C818	0.063 (17)	0.14 (2)	0.17 (2)	−0.027 (17)	−0.006 (19)	−0.04 (2)
C817	0.079 (19)	0.15 (3)	0.20 (3)	−0.01 (2)	−0.02 (2)	−0.05 (2)
C816	0.076 (18)	0.15 (3)	0.20 (3)	−0.018 (18)	−0.02 (2)	−0.02 (2)
C815	0.077 (19)	0.13 (2)	0.20 (3)	−0.040 (17)	0.00 (2)	−0.01 (2)
C814	0.079 (17)	0.12 (2)	0.19 (3)	−0.050 (18)	0.005 (19)	0.00 (2)
C829	0.14 (2)	0.11 (2)	0.16 (3)	0.012 (19)	0.09 (2)	0.02 (2)
C830	0.13 (2)	0.11 (2)	0.14 (3)	−0.004 (18)	0.05 (2)	−0.01 (2)
C825	0.13 (2)	0.09 (2)	0.11 (2)	−0.018 (17)	0.039 (19)	−0.022 (17)
C826	0.14 (2)	0.082 (19)	0.11 (3)	−0.001 (17)	0.04 (2)	−0.031 (19)
C827	0.16 (2)	0.092 (19)	0.16 (3)	0.007 (18)	0.06 (2)	−0.01 (2)
C828	0.15 (3)	0.12 (2)	0.17 (3)	0.00 (2)	0.06 (2)	0.01 (2)

Geometric parameters (Å, º)

I303—Zn32	2.536 (4)	I502—Zn51	2.42 (4)
I304—Zn32	2.538 (3)	I501—Zn51	2.68 (4)
I305—Zn33	2.524 (7)	I505—Zn53	2.53 (9)
I306—Zn33	2.525 (8)	Zn53—I506	2.59 (7)
Zn32—N306	2.082 (7)	I404—Zn42	2.501 (9)
Zn32—N307	2.107 (7)	Zn42—I403	2.524 (9)
I301—Zn31	2.531 (7)	C808—H80A	0.9900
I302—Zn31	2.521 (7)	C808—H80B	0.9900
Zn33—N305^i	2.021 (10)	C808—C809	1.518 (12)
Zn33—N312	2.059 (8)	C808—C807	1.532 (13)
Zn31—N311^ii	2.129 (12)	C809—H80C	0.9900
Zn31—N301	2.085 (12)	C809—H80D	0.9900
N308—C324	1.319 (9)	C809—C810	1.524 (12)
N308—C326	1.338 (9)	C810—H81A	0.9900
N306—C318	1.345 (10)	C810—H81B	0.9900
N306—C314	1.308 (11)	C810—C811	1.517 (13)
N306—Zn42	2.065 (10)	C811—H81C	0.9900
N309—C325	1.318 (9)	C811—H81D	0.9900
N309—C324	1.331 (9)	C811—C812	1.532 (13)
N310—C325	1.332 (9)	C812—H81E	0.9900
N310—C326	1.343 (9)	C812—H81F	0.9900
N307—C323	1.323 (9)	C812—C807	1.530 (12)
N307—C319	1.310 (10)	C807—H80E	0.9900
N307—Zn42	2.061 (9)	C807—H80F	0.9900
N303—C307	1.329 (11)	C806—H80G	0.9900
N303—C306	1.336 (11)	C806—H80H	0.9900
N302—C308	1.315 (11)	C806—C805	1.525 (13)
N302—C306	1.330 (10)	C806—C801	1.537 (13)
N305—C312	1.297 (11)	C805—H80I	0.9900
N305—C311	1.306 (15)	C805—H80J	0.9900
N305—Zn43^iii	2.133 (10)	C805—C804	1.528 (13)
N305—Zn53^iii	2.00 (9)	C804—H80K	0.9900
N304—C308	1.343 (10)	C804—H80L	0.9900
N304—C307	1.326 (10)	C804—C803	1.541 (13)
N312—C336	1.294 (11)	C803—H80M	0.9900
N312—C332	1.333 (11)	C803—H80N	0.9900
N312—Zn43	2.074 (9)	C803—C802	1.536 (13)
N312—Zn53	2.06 (9)	C802—H80O	0.9900
C308—C316	1.488 (10)	C802—H80P	0.9900
C316—C317	1.384 (12)	C802—C801	1.537 (12)
C316—C315	1.400 (11)	C801—H80Q	0.9900
C309—C307	1.501 (11)	C801—H80R	0.9900
C309—C313	1.320 (13)	C832—H83C	0.9900
C309—C310	1.376 (12)	C832—H83D	0.9900
N311—C330	1.331 (15)	C832—C831	1.43 (5)
N311—C329	1.302 (15)	C832—C833	1.53 (4)
N311—Zn41^iv	2.062 (10)	C831—H83E	0.9900
N311—Zn51^iv	2.19 (4)	C831—H83F	0.9900
C325—C327	1.496 (10)	C831—C833^v	1.42 (5)
C317—H317	0.9500	C833—H83G	0.9900
C317—C318	1.371 (10)	C833—H83H	0.9900
C318—H318	0.9500	C819—H81G	0.9900
C324—C321	1.471 (10)	C819—H81H	0.9900
C327—C331	1.370 (12)	C819—C824	1.525 (13)
C327—C328	1.352 (13)	C819—C820	1.523 (13)
C326—C334	1.496 (9)	C824—H82A	0.9900
C321—C322	1.378 (10)	C824—H82B	0.9900
C321—C320	1.391 (10)	C824—C823	1.529 (13)
N301—C305	1.355 (15)	C823—H82C	0.9900
N301—C301	1.324 (15)	C823—H82D	0.9900
N301—Zn41	2.078 (11)	C823—C822	1.532 (13)
N301—Zn51	2.19 (4)	C822—H82E	0.9900
C306—C303	1.457 (13)	C822—H82F	0.9900
C313—H313	0.9500	C822—C821	1.523 (13)
C313—C312	1.397 (12)	C821—H82G	0.9900
C315—H315	0.9500	C821—H82H	0.9900
C315—C314	1.376 (11)	C821—C820	1.527 (13)
C303—C304	1.347 (14)	C820—H82I	0.9900
C303—C302	1.378 (13)	C820—H82J	0.9900
C334—C335	1.368 (10)	C813—H81I	0.9900
C334—C333	1.372 (11)	C813—H81J	0.9900
C335—H335	0.9500	C813—C818	1.535 (13)
C335—C336	1.379 (11)	C813—C814	1.525 (13)
C314—H314	0.9500	C818—H81K	0.9900
C312—H312	0.9500	C818—H81L	0.9900
C322—H322	0.9500	C818—C817	1.532 (13)
C322—C323	1.389 (11)	C817—H81M	0.9900
C323—H323	0.9500	C817—H81N	0.9900
C336—H336	0.9500	C817—C816	1.529 (13)
C333—H333	0.9500	C816—H81O	0.9900
C333—C332	1.379 (11)	C816—H81P	0.9900
C311—H311	0.9500	C816—C815	1.532 (13)
C311—C310	1.383 (15)	C815—H81Q	0.9900
C311—Zn53^iii	2.39 (9)	C815—H81R	0.9900
C331—H331	0.9500	C815—C814	1.527 (13)
C331—C330	1.373 (14)	C814—H81S	0.9900
C332—H332	0.9500	C814—H81T	0.9900
C330—H330	0.9500	C829—H82K	0.9900
C330—Zn51^iv	2.59 (4)	C829—H82L	0.9900
C320—H320	0.9500	C829—C830	1.542 (13)
C320—C319	1.344 (11)	C829—C828	1.544 (13)
C304—H304	0.9500	C830—H83A	0.9900
C304—C305	1.373 (16)	C830—H83B	0.9900
C319—H319	0.9500	C830—C825	1.538 (13)
C310—H310	0.9500	C825—H82M	0.9900
C328—H328	0.9500	C825—H82N	0.9900
C328—C329	1.388 (13)	C825—C826	1.541 (13)
C305—H305	0.9500	C826—H82O	0.9900
C329—H329	0.9500	C826—H82P	0.9900
C301—H301	0.9500	C826—C827	1.538 (13)
C301—C302	1.358 (17)	C827—H82Q	0.9900
C302—H302	0.9500	C827—H82R	0.9900
I402—Zn41	2.512 (8)	C827—C828	1.546 (13)
Zn41—I401	2.533 (8)	C828—H82S	0.9900
I405—Zn43	2.546 (5)	C828—H82T	0.9900
Zn43—I406	2.524 (5)
I303—Zn32—I304	127.69 (15)	C311^i—Zn53—I506	113 (3)
N306—Zn32—I303	107.8 (2)	I505—Zn53—I506	120 (4)
N306—Zn32—I304	107.7 (2)	N306—Zn42—I404	107.2 (4)
N306—Zn32—N307	96.8 (3)	N306—Zn42—I403	107.7 (4)
N307—Zn32—I303	108.9 (2)	N307—Zn42—N306	98.8 (4)
N307—Zn32—I304	103.5 (2)	N307—Zn42—I404	109.2 (4)
I305—Zn33—I306	126.8 (3)	N307—Zn42—I403	103.3 (4)
N305^i—Zn33—I305	108.4 (4)	I404—Zn42—I403	127.1 (4)
N305^i—Zn33—I306	106.0 (4)	H80A—C808—H80B	108.4
N305^i—Zn33—N312	102.7 (4)	C809—C808—H80A	110.1
N312—Zn33—I305	107.6 (4)	C809—C808—H80B	110.1
N312—Zn33—I306	103.0 (4)	C809—C808—C807	108.2 (16)
I302—Zn31—I301	123.3 (4)	C807—C808—H80A	110.1
N311^ii—Zn31—I301	109.8 (4)	C807—C808—H80B	110.1
N311^ii—Zn31—I302	107.9 (4)	C808—C809—H80C	108.8
N301—Zn31—I301	111.3 (4)	C808—C809—H80D	108.8
N301—Zn31—I302	101.9 (4)	C808—C809—C810	113.7 (14)
N301—Zn31—N311^ii	100.0 (5)	H80C—C809—H80D	107.7
C324—N308—C326	114.9 (6)	C810—C809—H80C	108.8
C318—N306—Zn32	122.8 (6)	C810—C809—H80D	108.8
C318—N306—Zn42	120.1 (6)	C809—C810—H81A	108.9
C314—N306—Zn32	117.9 (5)	C809—C810—H81B	108.9
C314—N306—C318	118.5 (6)	H81A—C810—H81B	107.7
C314—N306—Zn42	120.4 (5)	C811—C810—C809	113.4 (16)
C325—N309—C324	115.2 (6)	C811—C810—H81A	108.9
C325—N310—C326	113.1 (6)	C811—C810—H81B	108.9
C323—N307—Zn32	118.6 (5)	C810—C811—H81C	109.7
C323—N307—Zn42	119.9 (5)	C810—C811—H81D	109.7
C319—N307—Zn32	122.8 (5)	C810—C811—C812	110.0 (15)
C319—N307—C323	118.1 (6)	H81C—C811—H81D	108.2
C319—N307—Zn42	121.1 (5)	C812—C811—H81C	109.7
C307—N303—C306	114.9 (7)	C812—C811—H81D	109.7
C308—N302—C306	115.7 (7)	C811—C812—H81E	109.4
Zn33^iii—N305—Zn43^iii	4.2 (3)	C811—C812—H81F	109.4
C312—N305—Zn33^iii	125.7 (8)	H81E—C812—H81F	108.0
C312—N305—C311	117.8 (8)	C807—C812—C811	111.3 (15)
C312—N305—Zn43^iii	121.7 (8)	C807—C812—H81E	109.4
C312—N305—Zn53^iii	152 (2)	C807—C812—H81F	109.4
C311—N305—Zn33^iii	116.4 (6)	C808—C807—H80E	109.5
C311—N305—Zn43^iii	120.4 (6)	C808—C807—H80F	109.5
C311—N305—Zn53^iii	91 (2)	C812—C807—C808	110.9 (14)
C307—N304—C308	113.5 (8)	C812—C807—H80E	109.5
C336—N312—Zn33	120.4 (6)	C812—C807—H80F	109.5
C336—N312—C332	117.8 (7)	H80E—C807—H80F	108.1
C336—N312—Zn43	119.5 (6)	H80G—C806—H80H	108.1
C336—N312—Zn53	128 (3)	C805—C806—H80G	109.5
C332—N312—Zn33	121.8 (6)	C805—C806—H80H	109.5
C332—N312—Zn43	122.5 (6)	C805—C806—C801	110.8 (16)
C332—N312—Zn53	108 (2)	C801—C806—H80G	109.5
N302—C308—N304	125.6 (7)	C801—C806—H80H	109.5
N302—C308—C316	117.0 (7)	C806—C805—H80I	109.1
N304—C308—C316	117.4 (8)	C806—C805—H80J	109.1
C317—C316—C308	122.3 (7)	C806—C805—C804	112.5 (16)
C317—C316—C315	118.3 (7)	H80I—C805—H80J	107.8
C315—C316—C308	119.4 (8)	C804—C805—H80I	109.1
C313—C309—C307	121.0 (7)	C804—C805—H80J	109.1
C313—C309—C310	119.0 (8)	C805—C804—H80K	109.6
C310—C309—C307	119.9 (9)	C805—C804—H80L	109.6
Zn31^iv—N311—Zn51^iv	37.7 (9)	C805—C804—C803	110.1 (16)
C330—N311—Zn31^iv	129.0 (7)	H80K—C804—H80L	108.2
C330—N311—Zn41^iv	116.5 (7)	C803—C804—H80K	109.6
C330—N311—Zn51^iv	91.4 (11)	C803—C804—H80L	109.6
C329—N311—Zn31^iv	113.0 (8)	C804—C803—H80M	110.2
C329—N311—C330	118.0 (8)	C804—C803—H80N	110.2
C329—N311—Zn41^iv	125.5 (8)	H80M—C803—H80N	108.5
C329—N311—Zn51^iv	150.6 (12)	C802—C803—C804	107.5 (16)
N309—C325—N310	126.3 (6)	C802—C803—H80M	110.2
N309—C325—C327	116.5 (6)	C802—C803—H80N	110.2
N310—C325—C327	117.1 (6)	C803—C802—H80O	109.8
C316—C317—H317	120.5	C803—C802—H80P	109.8
C318—C317—C316	119.0 (7)	C803—C802—C801	109.5 (15)
C318—C317—H317	120.5	H80O—C802—H80P	108.2
N306—C318—C317	122.4 (8)	C801—C802—H80O	109.8
N306—C318—H318	118.8	C801—C802—H80P	109.8
C317—C318—H318	118.8	C806—C801—H80Q	109.6
N308—C324—N309	124.7 (6)	C806—C801—H80R	109.6
N308—C324—C321	118.6 (6)	C802—C801—C806	110.5 (15)
N309—C324—C321	116.6 (6)	C802—C801—H80Q	109.6
N303—C307—C309	116.9 (7)	C802—C801—H80R	109.6
N304—C307—N303	126.1 (7)	H80Q—C801—H80R	108.1
N304—C307—C309	116.9 (8)	H83C—C832—H83D	108.3
C331—C327—C325	124.1 (8)	C831—C832—H83C	109.9
C328—C327—C325	119.4 (7)	C831—C832—H83D	109.9
C328—C327—C331	116.4 (8)	C831—C832—C833	109 (3)
N308—C326—N310	125.4 (6)	C833—C832—H83C	109.9
N308—C326—C334	117.1 (6)	C833—C832—H83D	109.9
N310—C326—C334	117.4 (6)	C832—C831—H83E	109.4
C322—C321—C324	122.5 (6)	C832—C831—H83F	109.4
C322—C321—C320	115.9 (7)	H83E—C831—H83F	108.0
C320—C321—C324	121.5 (6)	C833^v—C831—C832	111 (4)
C305—N301—Zn31	124.7 (8)	C833^v—C831—H83E	109.4
C305—N301—Zn41	115.9 (8)	C833^v—C831—H83F	109.4
C305—N301—Zn51	98.6 (12)	C832—C833—H83G	109.3
C301—N301—Zn31	116.6 (8)	C832—C833—H83H	109.3
C301—N301—C305	118.0 (10)	C831^v—C833—C832	112 (3)
C301—N301—Zn41	126.0 (8)	C831^v—C833—H83G	109.3
C301—N301—Zn51	138.1 (12)	C831^v—C833—H83H	109.3
N303—C306—C303	119.0 (7)	H83G—C833—H83H	107.9
N302—C306—N303	124.1 (8)	H81G—C819—H81H	107.6
N302—C306—C303	116.9 (8)	C824—C819—H81G	108.7
C309—C313—H313	120.4	C824—C819—H81H	108.7
C309—C313—C312	119.3 (8)	C820—C819—H81G	108.7
C312—C313—H313	120.4	C820—C819—H81H	108.7
C316—C315—H315	120.9	C820—C819—C824	114.4 (19)
C314—C315—C316	118.2 (8)	C819—C824—H82A	108.9
C314—C315—H315	120.9	C819—C824—H82B	108.9
C304—C303—C306	120.4 (8)	C819—C824—C823	113.6 (18)
C304—C303—C302	117.4 (10)	H82A—C824—H82B	107.7
C302—C303—C306	122.2 (9)	C823—C824—H82A	108.9
C335—C334—C326	121.6 (7)	C823—C824—H82B	108.9
C335—C334—C333	118.6 (7)	C824—C823—H82C	109.3
C333—C334—C326	119.8 (6)	C824—C823—H82D	109.3
C334—C335—H335	120.9	C824—C823—C822	111.8 (18)
C334—C335—C336	118.2 (7)	H82C—C823—H82D	107.9
C336—C335—H335	120.9	C822—C823—H82C	109.3
N306—C314—C315	123.5 (8)	C822—C823—H82D	109.3
N306—C314—H314	118.2	C823—C822—H82E	109.1
C315—C314—H314	118.2	C823—C822—H82F	109.1
N305—C312—C313	122.8 (10)	H82E—C822—H82F	107.9
N305—C312—H312	118.6	C821—C822—C823	112.4 (18)
C313—C312—H312	118.6	C821—C822—H82E	109.1
C321—C322—H322	119.9	C821—C822—H82F	109.1
C321—C322—C323	120.2 (7)	C822—C821—H82G	109.0
C323—C322—H322	119.9	C822—C821—H82H	109.0
N307—C323—C322	121.4 (7)	C822—C821—C820	113.1 (17)
N307—C323—H323	119.3	H82G—C821—H82H	107.8
C322—C323—H323	119.3	C820—C821—H82G	109.0
N312—C336—C335	124.1 (7)	C820—C821—H82H	109.0
N312—C336—H336	117.9	C819—C820—C821	112.4 (17)
C335—C336—H336	117.9	C819—C820—H82I	109.1
C334—C333—H333	120.6	C819—C820—H82J	109.1
C334—C333—C332	118.8 (7)	C821—C820—H82I	109.1
C332—C333—H333	120.6	C821—C820—H82J	109.1
N305—C311—H311	118.4	H82I—C820—H82J	107.9
N305—C311—C310	123.2 (9)	H81I—C813—H81J	107.8
N305—C311—Zn53^iii	56.4 (18)	C818—C813—H81I	108.9
C310—C311—H311	118.4	C818—C813—H81J	108.9
C310—C311—Zn53^iii	179 (2)	C814—C813—H81I	108.9
C327—C331—H331	119.6	C814—C813—H81J	108.9
C327—C331—C330	120.9 (10)	C814—C813—C818	113.2 (18)
C330—C331—H331	119.6	C813—C818—H81K	109.4
N312—C332—C333	122.4 (8)	C813—C818—H81L	109.4
N312—C332—H332	118.8	H81K—C818—H81L	108.0
C333—C332—H332	118.8	C817—C818—C813	111.1 (17)
N311—C330—C331	121.6 (10)	C817—C818—H81K	109.4
N311—C330—H330	119.2	C817—C818—H81L	109.4
N311—C330—Zn51^iv	57.8 (9)	C818—C817—H81M	109.6
C331—C330—H330	119.2	C818—C817—H81N	109.6
C331—C330—Zn51^iv	177.9 (13)	H81M—C817—H81N	108.2
Zn51^iv—C330—H330	61.5	C816—C817—C818	110.1 (17)
C321—C320—H320	120.1	C816—C817—H81M	109.6
C319—C320—C321	119.8 (7)	C816—C817—H81N	109.6
C319—C320—H320	120.1	C817—C816—H81O	109.4
C303—C304—H304	119.7	C817—C816—H81P	109.4
C303—C304—C305	120.6 (10)	C817—C816—C815	111.1 (18)
C305—C304—H304	119.7	H81O—C816—H81P	108.0
N307—C319—C320	124.2 (7)	C815—C816—H81O	109.4
N307—C319—H319	117.9	C815—C816—H81P	109.4
C320—C319—H319	117.9	C816—C815—H81Q	109.0
C309—C310—C311	117.9 (11)	C816—C815—H81R	109.0
C309—C310—H310	121.1	H81Q—C815—H81R	107.8
C311—C310—H310	121.1	C814—C815—C816	113.0 (17)
C327—C328—H328	119.8	C814—C815—H81Q	109.0
C327—C328—C329	120.3 (10)	C814—C815—H81R	109.0
C329—C328—H328	119.8	C813—C814—C815	111.5 (16)
N301—C305—C304	121.2 (11)	C813—C814—H81S	109.3
N301—C305—H305	119.4	C813—C814—H81T	109.3
C304—C305—H305	119.4	C815—C814—H81S	109.3
N311—C329—C328	122.7 (11)	C815—C814—H81T	109.3
N311—C329—H329	118.7	H81S—C814—H81T	108.0
C328—C329—H329	118.7	H82K—C829—H82L	108.2
N301—C301—H301	119.0	C830—C829—H82K	109.8
N301—C301—C302	122.0 (11)	C830—C829—H82L	109.8
C302—C301—H301	119.0	C830—C829—C828	109 (2)
C303—C302—H302	119.7	C828—C829—H82K	109.8
C301—C302—C303	120.6 (11)	C828—C829—H82L	109.8
C301—C302—H302	119.7	C829—C830—H83A	109.7
N311^ii—Zn41—N301	102.4 (4)	C829—C830—H83B	109.7
N311^ii—Zn41—I402	114.3 (4)	H83A—C830—H83B	108.2
N311^ii—Zn41—I401	102.3 (4)	C825—C830—C829	109.6 (17)
N301—Zn41—I402	110.2 (4)	C825—C830—H83A	109.7
N301—Zn41—I401	102.2 (4)	C825—C830—H83B	109.7
I402—Zn41—I401	122.9 (3)	C830—C825—H82M	109.3
N305^i—Zn43—I405	104.5 (3)	C830—C825—H82N	109.3
N305^i—Zn43—I406	107.6 (3)	C830—C825—C826	111.5 (18)
N312—Zn43—N305^i	98.4 (4)	H82M—C825—H82N	108.0
N312—Zn43—I405	105.8 (3)	C826—C825—H82M	109.3
N312—Zn43—I406	105.9 (3)	C826—C825—H82N	109.3
I406—Zn43—I405	130.3 (3)	C825—C826—H82O	109.5
N311^ii—Zn51—N301	94.7 (14)	C825—C826—H82P	109.5
N311^ii—Zn51—C330^ii	30.9 (6)	H82O—C826—H82P	108.0
N311^ii—Zn51—I502	128.2 (17)	C827—C826—C825	110.9 (18)
N311^ii—Zn51—I501	89.9 (12)	C827—C826—H82O	109.5
N301—Zn51—C330^ii	107.2 (15)	C827—C826—H82P	109.5
N301—Zn51—I502	126.4 (16)	C826—C827—H82Q	109.9
N301—Zn51—I501	90.6 (12)	C826—C827—H82R	109.9
C330^ii—Zn51—I501	117.2 (13)	C826—C827—C828	108.9 (18)
I502—Zn51—I501	116.3 (15)	H82Q—C827—H82R	108.3
N305^i—Zn53—N312	104 (4)	C828—C827—H82Q	109.9
N305^i—Zn53—C311^i	33.0 (15)	C828—C827—H82R	109.9
N305^i—Zn53—I505	133 (4)	C829—C828—C827	109.2 (18)
N305^i—Zn53—I506	80 (3)	C829—C828—H82S	109.8
N312—Zn53—C311^i	105 (4)	C829—C828—H82T	109.8
N312—Zn53—I505	120 (4)	C827—C828—H82S	109.8
N312—Zn53—I506	82 (3)	C827—C828—H82T	109.8
C311^i—Zn53—I505	113 (3)	H82S—C828—H82T	108.3
Zn32—N306—C318—C317	166.0 (5)	C313—C309—C310—C311	2.9 (15)
Zn32—N306—C314—C315	−166.6 (7)	C315—C316—C317—C318	1.6 (10)
Zn32—N307—C323—C322	−170.2 (8)	C303—C304—C305—N301	−4.4 (19)
Zn32—N307—C319—C320	169.5 (9)	C334—C335—C336—N312	−1.1 (17)
Zn33^iii—N305—C312—C313	176.2 (7)	C334—C333—C332—N312	0.7 (19)
Zn33^iii—N305—C311—C310	−176.0 (10)	C335—C334—C333—C332	0.6 (16)
Zn33—N312—C336—C335	−179.7 (9)	C314—N306—C318—C317	−4.0 (10)
Zn33—N312—C332—C333	179.9 (10)	C312—N305—C311—C310	1.6 (17)
Zn31^iv—N311—C330—C331	176.9 (10)	C312—N305—C311—Zn53^iii	−178 (3)
Zn31^iv—N311—C329—C328	−178.7 (13)	C322—C321—C320—C319	7.6 (16)
Zn31—N301—C305—C304	−166.9 (10)	C323—N307—C319—C320	−2.1 (17)
Zn31—N301—C301—C302	169.0 (12)	C336—N312—C332—C333	−2.2 (18)
N308—C324—C321—C322	3.4 (13)	C333—C334—C335—C336	−0.5 (15)
N308—C324—C321—C320	−173.7 (9)	C311—N305—C312—C313	−1.2 (13)
N308—C326—C334—C335	172.7 (9)	C331—C327—C328—C329	−2 (2)
N308—C326—C334—C333	−5.7 (13)	C332—N312—C336—C335	2.4 (18)
N309—C325—C327—C331	178.5 (10)	C330—N311—C329—C328	1 (2)
N309—C325—C327—C328	−3.3 (14)	C320—C321—C322—C323	−7.9 (14)
N309—C324—C321—C322	−177.6 (9)	C304—C303—C302—C301	−1.9 (18)
N309—C324—C321—C320	5.2 (13)	C319—N307—C323—C322	1.8 (15)
N310—C325—C327—C331	−5.4 (14)	C310—C309—C307—N303	28.5 (11)
N310—C325—C327—C328	172.8 (10)	C310—C309—C307—N304	−149.3 (8)
N310—C326—C334—C335	−4.6 (13)	C310—C309—C313—C312	−2.6 (13)
N310—C326—C334—C333	176.9 (9)	C328—C327—C331—C330	0.5 (18)
N303—C306—C303—C304	165.1 (9)	C305—N301—C301—C302	−2 (2)
N303—C306—C303—C302	−15.4 (13)	C329—N311—C330—C331	−3 (2)
N302—C308—C316—C317	176.3 (6)	C329—N311—C330—Zn51^iv	179.8 (16)
N302—C308—C316—C315	−1.8 (10)	C301—N301—C305—C304	3.8 (18)
N302—C306—C303—C304	−12.7 (12)	C302—C303—C304—C305	3.3 (17)
N302—C306—C303—C302	166.8 (9)	Zn41^iv—N311—C330—C331	179.3 (10)
N305—C311—C310—C309	−2.5 (19)	Zn41^iv—N311—C329—C328	178.8 (12)
N304—C308—C316—C317	−3.5 (10)	Zn41—N301—C305—C304	−177.9 (10)
N304—C308—C316—C315	178.4 (7)	Zn41—N301—C301—C302	179.4 (11)
C308—N302—C306—N303	0.9 (10)	Zn43^iii—N305—C312—C313	175.1 (6)
C308—N302—C306—C303	178.5 (6)	Zn43^iii—N305—C311—C310	−174.8 (10)
C308—N304—C307—N303	−2.2 (10)	Zn43—N312—C336—C335	−173.8 (9)
C308—N304—C307—C309	175.4 (6)	Zn43—N312—C332—C333	173.8 (10)
C308—C316—C317—C318	−176.5 (6)	Zn51^iv—N311—C330—C331	177.7 (15)
C308—C316—C315—C314	176.4 (7)	Zn51^iv—N311—C329—C328	−180 (2)
C316—C317—C318—N306	1.2 (10)	Zn51—N301—C305—C304	162.9 (14)
C316—C315—C314—N306	−1.0 (13)	Zn51—N301—C301—C302	−150.5 (17)
C309—C313—C312—N305	1.8 (13)	Zn53^iii—N305—C312—C313	−177 (6)
C325—N309—C324—N308	1.0 (13)	Zn53^iii—N305—C311—C310	180 (3)
C325—N309—C324—C321	−177.9 (7)	Zn53—N312—C336—C335	151 (3)
C325—N310—C326—N308	4.2 (12)	Zn53—N312—C332—C333	−156 (3)
C325—N310—C326—C334	−178.7 (7)	Zn42—N306—C318—C317	164.6 (6)
C325—C327—C331—C330	178.7 (11)	Zn42—N306—C314—C315	−164.7 (7)
C325—C327—C328—C329	179.6 (12)	Zn42—N307—C323—C322	−167.4 (8)
C317—C316—C315—C314	−1.8 (11)	Zn42—N307—C319—C320	167.0 (10)
C318—N306—C314—C315	3.8 (12)	C808—C809—C810—C811	52 (4)
C324—N308—C326—N310	−5.5 (12)	C809—C808—C807—C812	58 (3)
C324—N308—C326—C334	177.4 (7)	C809—C810—C811—C812	−51 (4)
C324—N309—C325—N310	−2.5 (13)	C810—C811—C812—C807	55 (3)
C324—N309—C325—C327	173.2 (8)	C811—C812—C807—C808	−60 (3)
C324—C321—C322—C323	174.8 (9)	C807—C808—C809—C810	−55 (3)
C324—C321—C320—C319	−175.1 (10)	C806—C805—C804—C803	57 (3)
C307—N303—C306—N302	0.4 (10)	C805—C806—C801—C802	54 (3)
C307—N303—C306—C303	−177.2 (6)	C805—C804—C803—C802	−61 (3)
C307—N304—C308—N302	3.6 (10)	C804—C803—C802—C801	63 (3)
C307—N304—C308—C316	−176.5 (6)	C803—C802—C801—C806	−61 (3)
C307—C309—C313—C312	−178.2 (7)	C801—C806—C805—C804	−53 (3)
C307—C309—C310—C311	178.6 (10)	C831—C832—C833—C831^v	57 (5)
C327—C331—C330—N311	2 (2)	C833—C832—C831—C833^v	−57 (4)
C327—C328—C329—N311	2 (2)	C819—C824—C823—C822	50 (5)
C326—N308—C324—N309	2.7 (12)	C824—C819—C820—C821	47 (5)
C326—N308—C324—C321	−178.4 (7)	C824—C823—C822—C821	−53 (4)
C326—N310—C325—N309	0.1 (13)	C823—C822—C821—C820	53 (4)
C326—N310—C325—C327	−175.6 (8)	C822—C821—C820—C819	−50 (4)
C326—C334—C335—C336	−179.0 (9)	C820—C819—C824—C823	−48 (5)
C326—C334—C333—C332	179.1 (10)	C813—C818—C817—C816	57 (4)
C321—C322—C323—N307	3.4 (16)	C818—C813—C814—C815	50 (4)
C321—C320—C319—N307	−2.8 (19)	C818—C817—C816—C815	−57 (4)
N301—C301—C302—C303	2 (2)	C817—C816—C815—C814	55 (4)
C306—N303—C307—N304	0.4 (10)	C816—C815—C814—C813	−51 (4)
C306—N303—C307—C309	−177.3 (6)	C814—C813—C818—C817	−54 (4)
C306—N302—C308—N304	−3.1 (10)	C829—C830—C825—C826	56 (4)
C306—N302—C308—C316	177.1 (6)	C830—C829—C828—C827	62 (4)
C306—C303—C304—C305	−177.3 (10)	C830—C825—C826—C827	−56 (4)
C306—C303—C302—C301	178.7 (12)	C825—C826—C827—C828	58 (4)
C313—C309—C307—N303	−156.0 (7)	C826—C827—C828—C829	−61 (4)
C313—C309—C307—N304	26.2 (10)	C828—C829—C830—C825	−59 (4)

Symmetry codes: (i) x−1/2, −y+3/2, z−1/2; (ii) x, −y+2, z+1/2; (iii) x+1/2, −y+3/2, z+1/2; (iv) x, −y+2, z−1/2; (v) −x+1/2, −y+1/2, −z+1.

(2',6'-dimethoxy-[1,1'-biphenyl]-2-yl)methanol (absorbed in crystalline sponge) (4_1_24c)

Crystal data

C108H72I18N36Zn9·0.734(C15H16O3)·1.444(C6H12)	F(000) = 18886
Mr = 5047.47	Dx = 1.395 Mg m^−3
Monoclinic, C2/c	Cu Kα radiation, λ = 1.54184 Å
a = 78.299 (4) Å	Cell parameters from 7865 reflections
b = 14.9565 (3) Å	θ = 2.6–64.0°
c = 41.6827 (16) Å	µ = 19.43 mm^−1
β = 99.929 (4)°	T = 100 K
V = 48083 (3) Å^3	Block, light yellow
Z = 8	0.16 × 0.14 × 0.09 mm

Data collection

Rigaku 007HF diffractometer equipped with Arc)Sec VHF Varimax confocal mirrors and a UG2 goniometer and HyPix Arc-100 detector	43690 independent reflections
Radiation source: Rotating anode, Rigaku 007 HF	26882 reflections with I > 2σ(I)
Arc)Sec VHF Varimax focusing mirrors monochromator	Rint = 0.078
Detector resolution: 10 pixels mm^-1	θmax = 68.3°, θmin = 2.2°
profile data from ω–scans	h = −94→93
Absorption correction: analytical CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.	k = −11→18
Tmin = 0.133, Tmax = 0.336	l = −50→49
151389 measured reflections

Refinement

Refinement on F^2	Primary atom site location: dual
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.160	H-atom parameters constrained
wR(F^2) = 0.444	w = 1/[σ^2(Fo^2) + (0.1574P)^2 + 3867.7375P] where P = (Fo^2 + 2Fc^2)/3
S = 1.04	(Δ/σ)max = 0.007
43690 reflections	Δρmax = 1.72 e Å^−3
2145 parameters	Δρmin = −1.86 e Å^−3
1144 restraints

Special details

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 (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
I415	0.41402 (9)	0.5028 (5)	0.2429 (2)	0.0573 (12)	0.4455
I312	0.54829 (7)	0.1142 (5)	0.21324 (17)	0.0712 (16)	0.484
I301	0.89742 (3)	−0.02477 (11)	1.09087 (6)	0.0836 (6)	0.893 (2)
I311	0.60140 (9)	0.0318 (5)	0.2660 (2)	0.077 (2)	0.484
I318	0.37896 (4)	0.60108 (14)	−0.10105 (5)	0.0941 (8)	0.903 (2)
I314	0.55912 (3)	0.96305 (12)	0.34065 (6)	0.0881 (7)	0.8283
I302	0.89333 (4)	−0.10610 (12)	0.98774 (6)	0.0960 (7)	0.893 (2)
I317	0.43354 (4)	0.50127 (12)	−0.06622 (6)	0.1022 (9)	0.903 (2)
I313	0.55938 (3)	0.96721 (12)	0.44593 (5)	0.0886 (7)	0.8283
I416	0.36502 (7)	0.6554 (7)	0.2449 (2)	0.0711 (18)	0.4455
I303	0.74735 (12)	−0.4788 (6)	0.8974 (3)	0.092 (2)	0.4984
I307	0.73055 (8)	0.4908 (3)	0.75078 (12)	0.0743 (16)	0.569 (16)
I304	0.69783 (8)	−0.3365 (9)	0.9048 (3)	0.0893 (19)	0.4984
I308	0.72847 (11)	0.4155 (4)	0.64730 (12)	0.0926 (18)	0.569 (16)
I305	0.71745 (7)	−0.3881 (4)	0.55649 (15)	0.0905 (14)	0.5582
I306	0.77154 (13)	−0.4821 (6)	0.59934 (19)	0.110 (2)	0.5582
Zn36	0.57796 (15)	0.1458 (8)	0.2456 (2)	0.057 (3)	0.484
Zn39	0.41036 (7)	0.6212 (2)	−0.07566 (8)	0.0742 (12)	0.903 (2)
Zn48	0.39685 (15)	0.6462 (7)	0.2390 (3)	0.0763 (11)	0.4455
Zn37	0.54768 (6)	0.9061 (2)	0.39059 (10)	0.0722 (11)	0.8283
Zn32	0.72865 (10)	−0.3404 (6)	0.8953 (2)	0.065 (4)	0.4984
Zn31	0.88435 (6)	−0.1229 (2)	1.04302 (10)	0.0797 (11)	0.893 (2)
Zn33	0.74801 (14)	−0.3655 (8)	0.5862 (2)	0.085 (3)	0.5582
Zn34	0.71814 (10)	0.3963 (5)	0.7016 (2)	0.064 (2)	0.569 (16)
N327	0.4600 (3)	1.0363 (11)	0.3726 (4)	0.062 (5)
N324	0.5501 (3)	0.7647 (11)	0.3896 (4)	0.082 (6)
N315	0.6307 (3)	0.5273 (10)	0.6904 (4)	0.062 (5)
N336	0.4101 (3)	0.6884 (11)	−0.0322 (4)	0.084 (6)
N333	0.3951 (3)	0.9274 (10)	0.1018 (4)	0.077 (7)
N322	0.5586 (2)	0.4424 (10)	0.3657 (4)	0.056 (4)
N317	0.5897 (3)	0.7567 (11)	0.7229 (5)	0.067 (5)
N323	0.5743 (3)	0.2142 (11)	0.2873 (4)	0.081 (6)
N320	0.5565 (3)	0.4435 (9)	0.4225 (3)	0.063 (5)
N326	0.4574 (4)	0.9031 (11)	0.3419 (4)	0.082 (7)
N318	0.5789 (4)	0.2356 (11)	0.5893 (4)	0.075 (6)
N328	0.4316 (3)	0.9852 (10)	0.3475 (4)	0.078 (7)
N335	0.3871 (3)	1.2415 (12)	0.0550 (5)	0.078 (6)
N321	0.5642 (3)	0.3102 (9)	0.3974 (4)	0.061 (5)
N316	0.6023 (3)	0.4778 (12)	0.6658 (4)	0.068 (5)
N332	0.4022 (3)	0.7892 (12)	0.0804 (4)	0.083 (7)
N310	0.7278 (3)	−0.0687 (12)	0.7021 (4)	0.068 (5)
N314	0.6276 (3)	0.3957 (13)	0.6587 (4)	0.076 (6)
N325	0.5236 (3)	0.9213 (12)	0.3801 (6)	0.103 (9)
N311	0.7455 (4)	−0.2962 (11)	0.6302 (5)	0.093 (8)
N309	0.7325 (3)	−0.1936 (12)	0.7357 (4)	0.067 (5)
N319	0.5645 (3)	0.2198 (11)	0.5128 (4)	0.082 (7)
C357	0.5617 (3)	0.3108 (12)	0.4549 (4)	0.057 (5)
C343	0.6134 (3)	0.5352 (11)	0.6837 (5)	0.055 (5)
N330	0.4094 (3)	0.7332 (12)	0.2734 (5)	0.072 (6)
N302	0.7930 (3)	−0.1109 (14)	0.9983 (5)	0.083 (6)
N301	0.8573 (3)	−0.1085 (15)	1.0366 (5)	0.093 (6)
C388	0.4296 (4)	0.8494 (12)	0.3139 (5)	0.074 (8)
N312	0.7200 (3)	0.2588 (14)	0.7130 (5)	0.080 (6)
C370	0.5533 (3)	0.5827 (12)	0.3918 (5)	0.059 (5)
N334	0.3960 (3)	0.9150 (13)	0.0446 (5)	0.089 (7)
N308	0.7241 (3)	−0.0573 (12)	0.7591 (5)	0.074 (6)
C379	0.4432 (4)	1.0444 (14)	0.3655 (5)	0.067 (7)
C365	0.5760 (4)	0.1762 (14)	0.3160 (5)	0.078 (6)
H365	0.580500	0.117099	0.318596	0.094*
C360	0.5612 (3)	0.3585 (11)	0.4232 (4)	0.053 (5)
C364	0.5715 (4)	0.2209 (13)	0.3431 (5)	0.070 (6)
H364	0.572000	0.189586	0.363085	0.083*
C344	0.6109 (3)	0.4089 (14)	0.6541 (5)	0.062 (6)
N307	0.7293 (3)	−0.2735 (13)	0.8524 (5)	0.081 (6)
N306	0.7431 (3)	−0.2546 (13)	0.9288 (5)	0.080 (5)
C368	0.5535 (4)	0.7195 (13)	0.4178 (7)	0.091 (9)
H368	0.555148	0.752154	0.437609	0.109*
C321	0.7284 (3)	−0.1863 (13)	0.7916 (5)	0.067 (6)
C326	0.7240 (4)	−0.0247 (15)	0.7297 (5)	0.074 (7)
C349	0.5887 (3)	0.6394 (14)	0.6854 (6)	0.066 (6)
H349	0.582103	0.604393	0.668573	0.079*
C348	0.5807 (4)	0.7077 (15)	0.6973 (5)	0.070 (7)
H348	0.569044	0.722266	0.688451	0.084*
C345	0.6056 (4)	0.6167 (14)	0.6957 (4)	0.063 (6)
C381	0.4349 (4)	1.1259 (13)	0.3750 (6)	0.077 (8)
N331	0.3990 (3)	0.7128 (12)	0.1965 (5)	0.087 (6)
N313	0.6916 (3)	0.4144 (12)	0.6979 (6)	0.081 (5)
C355	0.5687 (4)	0.1854 (16)	0.4877 (4)	0.082 (8)
H355	0.572867	0.125756	0.489616	0.098*
N329	0.4209 (3)	1.2762 (15)	0.4002 (5)	0.075 (6)
C399	0.3912 (3)	1.0601 (12)	0.0672 (5)	0.062 (6)
N304	0.7688 (3)	−0.0243 (15)	1.0080 (5)	0.087 (7)
C397	0.3935 (4)	0.9634 (12)	0.0719 (5)	0.076 (8)
C363	0.5665 (4)	0.3059 (13)	0.3413 (5)	0.072 (6)
C362	0.5562 (4)	0.4829 (13)	0.3932 (5)	0.069 (7)
C354	0.5730 (4)	0.2784 (14)	0.6119 (6)	0.072 (7)
H354	0.561186	0.270222	0.613994	0.087*
C327	0.7369 (3)	−0.2050 (12)	0.6821 (5)	0.066 (6)
C375	0.4856 (4)	0.9509 (16)	0.3688 (6)	0.082 (8)
C380	0.4397 (4)	0.9144 (13)	0.3358 (5)	0.061 (6)
C353	0.5831 (4)	0.3358 (12)	0.6333 (5)	0.071 (7)
H353	0.577963	0.367582	0.648866	0.085*
N303	0.7974 (4)	0.0197 (12)	1.0302 (5)	0.081 (6)
C332	0.7208 (4)	0.2269 (15)	0.7432 (8)	0.093 (9)
H332	0.721074	0.267757	0.760709	0.111*
C393	0.3992 (4)	0.7991 (13)	0.1364 (5)	0.078 (6)
C308	0.7760 (4)	−0.0891 (17)	0.9939 (5)	0.071 (6)
C406	0.4039 (4)	0.7787 (14)	0.0225 (5)	0.083 (7)
C303	0.8221 (5)	−0.072 (2)	1.0246 (8)	0.108 (8)
O3A	0.5417 (4)	0.4305 (15)	0.6928 (6)	0.074 (7)	0.6217
C390	0.4032 (4)	0.7988 (15)	0.2858 (5)	0.085 (9)
H390	0.391053	0.806935	0.280547	0.102*
C389	0.4123 (4)	0.8602 (15)	0.3063 (5)	0.073 (7)
H389	0.406614	0.908620	0.314799	0.088*
C372	0.5484 (4)	0.7210 (15)	0.3627 (5)	0.082 (8)
H372	0.546064	0.753458	0.342788	0.099*
C342	0.6366 (4)	0.4546 (12)	0.6776 (4)	0.067 (7)
C306	0.8028 (4)	−0.0535 (18)	1.0169 (6)	0.076 (7)
C378	0.4667 (4)	0.9678 (16)	0.3592 (6)	0.080 (8)
C371	0.5497 (4)	0.6279 (13)	0.3613 (6)	0.075 (7)
H371	0.548300	0.596650	0.341154	0.090*
C361	0.5627 (3)	0.3539 (12)	0.3695 (5)	0.063 (6)
C316	0.7645 (4)	−0.1493 (15)	0.9724 (6)	0.074 (6)
C404	0.4086 (4)	0.6446 (15)	−0.0044 (5)	0.081 (6)
H404	0.409335	0.581216	−0.004228	0.097*
C395	0.4036 (4)	0.6703 (15)	0.1700 (5)	0.085 (7)
H395	0.407677	0.610394	0.172651	0.102*
C398	0.4001 (3)	0.8283 (13)	0.0517 (5)	0.067 (6)
C324	0.7281 (3)	−0.1419 (16)	0.7612 (5)	0.068 (6)
C325	0.7324 (3)	−0.1543 (11)	0.7096 (5)	0.066 (6)
C392	0.3954 (4)	0.8436 (15)	0.1633 (5)	0.092 (7)
H392	0.392073	0.904851	0.161861	0.110*
C387	0.4365 (4)	0.7758 (15)	0.3043 (6)	0.077 (7)
H387	0.448465	0.762567	0.311240	0.093*
C394	0.4027 (4)	0.7072 (14)	0.1415 (5)	0.084 (7)
H394	0.404563	0.671213	0.123661	0.101*
N305	0.7596 (5)	0.2609 (17)	1.0631 (7)	0.102 (8)
C369	0.5547 (4)	0.6312 (12)	0.4190 (5)	0.079 (8)
H369	0.556485	0.601989	0.439494	0.095*
C384	0.4115 (5)	1.2152 (14)	0.3824 (6)	0.093 (10)
H384	0.399280	1.223874	0.378984	0.112*
O2A	0.5227 (4)	0.4677 (14)	0.7922 (6)	0.077 (7)	0.6217
C367	0.5646 (4)	0.3467 (12)	0.3117 (6)	0.083 (7)
H367	0.560774	0.406904	0.309284	0.100*
C356	0.5677 (4)	0.2260 (15)	0.4572 (5)	0.074 (7)
H356	0.571121	0.195856	0.439262	0.088*
C319	0.7331 (4)	−0.3160 (17)	0.8269 (7)	0.092 (9)
H319	0.736609	−0.376559	0.829951	0.111*
C403	0.3883 (4)	1.0932 (14)	0.0367 (5)	0.076 (7)
H403	0.387940	1.053691	0.018766	0.091*
C328	0.7411 (4)	−0.2918 (15)	0.6842 (6)	0.082 (8)
H328	0.740783	−0.322425	0.704018	0.098*
C352	0.5998 (4)	0.3476 (13)	0.6326 (5)	0.065 (6)
C396	0.3987 (4)	0.8445 (13)	0.1054 (6)	0.080 (8)
C402	0.3859 (5)	1.1857 (14)	0.0311 (6)	0.098 (10)
H402	0.383421	1.207303	0.009358	0.117*
C385	0.4172 (4)	1.1417 (18)	0.3685 (6)	0.086 (8)
H385	0.409420	1.102993	0.355042	0.103*
C313	0.7567 (5)	0.1389 (18)	1.0293 (6)	0.089 (9)
H313	0.749381	0.104406	1.013462	0.107*
C322	0.7236 (4)	−0.1428 (16)	0.8190 (6)	0.085 (8)
H322	0.719618	−0.082755	0.817342	0.102*
C386	0.4260 (5)	0.7192 (16)	0.2841 (6)	0.083 (8)
H386	0.430943	0.665994	0.277312	0.100*
C334	0.7230 (4)	0.0742 (14)	0.7250 (7)	0.078 (7)
C401	0.3899 (4)	1.2097 (16)	0.0855 (7)	0.084 (8)
H401	0.390775	1.250914	0.103018	0.100*
C373	0.5138 (4)	0.9712 (17)	0.4022 (7)	0.085 (8)
H373	0.519980	0.993519	0.422245	0.102*
C339	0.6567 (4)	0.4447 (15)	0.6839 (6)	0.072 (6)
C346	0.6146 (3)	0.6699 (16)	0.7189 (6)	0.075 (7)
H346	0.626693	0.660358	0.725767	0.090*
C376	0.4947 (6)	0.898 (2)	0.3510 (8)	0.121 (13)
H376	0.488488	0.866481	0.332741	0.145*
C5A	0.5234 (3)	0.2915 (13)	0.7324 (6)	0.064 (7)	0.6217
C374	0.4952 (5)	0.9867 (17)	0.3940 (7)	0.099 (10)
H374	0.489821	1.024372	0.407755	0.119*
C309	0.7739 (5)	0.113 (2)	1.0378 (7)	0.095 (9)
C405	0.4061 (4)	0.6880 (14)	0.0238 (5)	0.083 (7)
H405	0.405814	0.655760	0.043322	0.099*
C7A	0.5319 (4)	0.4522 (14)	0.7421 (6)	0.060 (7)	0.6217
C358	0.5566 (4)	0.3493 (13)	0.4811 (5)	0.088 (9)
H358	0.551968	0.408139	0.479879	0.106*
C391	0.3964 (4)	0.7976 (15)	0.1926 (5)	0.095 (7)
H391	0.395051	0.831431	0.211300	0.114*
C329	0.7460 (4)	−0.3394 (15)	0.6580 (6)	0.083 (8)
H329	0.749504	−0.400199	0.660327	0.100*
C4A	0.5346 (3)	0.3546 (14)	0.7493 (6)	0.054 (7)	0.6217
C323	0.7248 (4)	−0.1881 (15)	0.8478 (6)	0.094 (10)
H323	0.722217	−0.155916	0.866058	0.113*
C3A	0.5484 (3)	0.3270 (13)	0.7726 (6)	0.048 (6)	0.6217
H3A	0.555615	0.370521	0.784898	0.057*	0.6217
C408	0.4075 (5)	0.7721 (15)	−0.0324 (5)	0.108 (8)
H408	0.407848	0.802623	−0.052301	0.129*
C347	0.6062 (5)	0.7395 (17)	0.7330 (7)	0.091 (9)
H347	0.612618	0.774267	0.750057	0.109*
C366	0.5684 (5)	0.3004 (15)	0.2856 (6)	0.095 (7)
H366	0.566789	0.329707	0.265056	0.114*
O1A	0.4955 (3)	0.2565 (14)	0.6998 (5)	0.073 (7)	0.6217
H1A	0.499931	0.205742	0.698876	0.109*	0.6217
C400	0.3917 (5)	1.1200 (14)	0.0924 (7)	0.115 (13)
H400	0.393277	1.099686	0.114350	0.138*
C336	0.7204 (5)	0.2046 (18)	0.6895 (7)	0.104 (11)
H336	0.720051	0.229348	0.668375	0.125*
C330	0.7418 (6)	−0.2124 (17)	0.6267 (6)	0.139 (17)
H330	0.742340	−0.184220	0.606453	0.166*
C359	0.5584 (4)	0.3008 (14)	0.5094 (5)	0.094 (10)
H359	0.554842	0.328090	0.527790	0.113*
C318	0.7369 (4)	−0.2046 (17)	0.9504 (6)	0.088 (7)
H318	0.724872	−0.206461	0.951297	0.105*
C335	0.7214 (5)	0.1134 (16)	0.6925 (8)	0.105 (11)
H335	0.721118	0.076405	0.673827	0.126*
C317	0.7475 (4)	−0.1503 (18)	0.9715 (6)	0.085 (7)
H317	0.742604	−0.112509	0.985808	0.101*
C331	0.7368 (5)	−0.1600 (15)	0.6529 (6)	0.097 (10)
H331	0.733692	−0.098753	0.650292	0.116*
C1A	0.5408 (4)	0.1745 (15)	0.7613 (7)	0.067 (8)	0.6217
H1AA	0.542782	0.112577	0.765474	0.081*	0.6217
C12A	0.5360 (4)	0.4899 (15)	0.7136 (6)	0.065 (8)	0.6217
C307	0.7808 (5)	0.0293 (16)	1.0259 (6)	0.086 (9)
C382	0.4453 (4)	1.1892 (17)	0.3939 (8)	0.098 (9)
H382	0.457592	1.183282	0.397996	0.117*
C333	0.7212 (5)	0.1330 (17)	0.7499 (7)	0.101 (10)
H333	0.720334	0.111500	0.770957	0.122*
C320	0.7324 (5)	−0.2812 (17)	0.7967 (7)	0.101 (10)
H320	0.734387	−0.317875	0.779125	0.121*
C6A	0.5267 (4)	0.2014 (14)	0.7386 (7)	0.071 (9)	0.6217
H6A	0.519160	0.157771	0.727147	0.086*	0.6217
C312	0.7495 (6)	0.2116 (18)	1.0425 (8)	0.119 (14)
H312	0.737535	0.225100	1.036512	0.143*
C377	0.5126 (5)	0.8869 (18)	0.3583 (7)	0.095 (9)
H377	0.517296	0.846679	0.344440	0.114*
C301	0.8503 (5)	−0.048 (2)	1.0536 (9)	0.124 (10)
H301	0.857741	−0.017670	1.070652	0.148*
C383	0.4371 (7)	1.2629 (17)	0.4070 (7)	0.123 (16)
H383	0.444047	1.303348	0.421300	0.147*
C340	0.6641 (5)	0.384 (3)	0.6667 (9)	0.126 (14)
H340	0.657417	0.349097	0.649955	0.151*
C350	0.5953 (5)	0.248 (2)	0.5868 (9)	0.125 (14)
H350	0.599520	0.219604	0.569409	0.150*
C407	0.4043 (5)	0.8240 (14)	−0.0060 (5)	0.107 (8)
H407	0.402517	0.886757	−0.007780	0.129*
C304	0.8299 (5)	−0.137 (3)	1.0071 (9)	0.133 (10)
H304	0.822919	−0.173613	0.991392	0.160*
C8A	0.5262 (4)	0.5085 (14)	0.7645 (6)	0.069 (8)	0.6217
C11A	0.5341 (4)	0.5813 (15)	0.7079 (7)	0.075 (9)	0.6217
H11A	0.536833	0.605933	0.688410	0.090*	0.6217
C314	0.7604 (5)	−0.256 (3)	0.9293 (11)	0.17 (2)
H314	0.764929	−0.291022	0.913842	0.209*
C310	0.7837 (5)	0.164 (2)	1.0623 (10)	0.130 (15)
H310	0.795341	0.146984	1.070588	0.156*
C337	0.6844 (5)	0.473 (3)	0.7147 (12)	0.18 (2)
H337	0.691360	0.507378	0.731095	0.216*
C338	0.6668 (4)	0.485 (2)	0.7088 (9)	0.125 (14)
H338	0.661656	0.522603	0.722818	0.150*
C305	0.8491 (5)	−0.149 (2)	1.0133 (9)	0.127 (10)
H305	0.854722	−0.186640	0.999903	0.152*
C2A	0.5520 (4)	0.2368 (14)	0.7781 (7)	0.064 (8)	0.6217
H2A	0.561896	0.218269	0.793088	0.077*	0.6217
C351	0.6070 (5)	0.301 (2)	0.6084 (9)	0.122 (13)
H351	0.618920	0.305884	0.606840	0.146*
C315	0.7712 (5)	−0.208 (2)	0.9513 (8)	0.128 (14)
H315	0.783433	−0.213094	0.952565	0.153*
C311	0.7766 (7)	0.242 (2)	1.0754 (9)	0.125 (14)
H311	0.783352	0.278285	1.091530	0.150*
C302	0.8328 (5)	−0.026 (2)	1.0478 (9)	0.129 (10)
H302	0.828459	0.020417	1.059882	0.155*
C9A	0.5242 (4)	0.5998 (14)	0.7585 (7)	0.077 (10)	0.6217
H9A	0.520044	0.637114	0.773898	0.093*	0.6217
C14A	0.5156 (6)	0.524 (2)	0.8144 (9)	0.089 (13)	0.6217
H14A	0.505734	0.557937	0.802433	0.133*	0.6217
H14B	0.524465	0.566362	0.824737	0.133*	0.6217
H14C	0.511625	0.487654	0.831159	0.133*	0.6217
C10A	0.5282 (4)	0.6370 (16)	0.7302 (7)	0.090 (11)	0.6217
H10A	0.527015	0.699403	0.726284	0.108*	0.6217
C341	0.6831 (5)	0.373 (3)	0.6750 (11)	0.155 (19)
H341	0.688860	0.333322	0.662575	0.186*
C15A	0.5465 (6)	0.469 (3)	0.6639 (9)	0.090 (13)	0.6217
H15A	0.541288	0.433851	0.644852	0.135*	0.6217
H15B	0.559180	0.467790	0.665805	0.135*	0.6217
H15C	0.542394	0.530618	0.661466	0.135*	0.6217
C13A	0.5087 (4)	0.3214 (17)	0.7069 (8)	0.076 (10)	0.6217
H13A	0.503759	0.377035	0.714235	0.091*	0.6217
H13B	0.513264	0.335339	0.686658	0.091*	0.6217
I315	0.41068 (16)	0.5046 (5)	0.2360 (2)	0.138 (5)	0.5167
Zn38	0.39542 (14)	0.6514 (6)	0.2390 (2)	0.0763 (11)	0.5167
I316	0.36348 (14)	0.6688 (9)	0.2424 (3)	0.152 (5)	0.5167
I309	0.58033 (5)	0.00991 (11)	0.55484 (4)	0.1479 (13)
Zn35	0.56384 (6)	0.15391 (19)	0.55617 (7)	0.0863 (12)
I310	0.53280 (4)	0.1638 (2)	0.56630 (5)	0.1356 (11)
I403	0.74198 (19)	−0.4848 (7)	0.8941 (3)	0.175 (6)	0.5016
Zn42	0.72716 (17)	−0.3349 (7)	0.8957 (2)	0.127 (9)	0.5016
I404	0.69635 (15)	−0.3161 (12)	0.9041 (4)	0.168 (6)	0.5016
I515	0.3952 (7)	0.508 (4)	0.2314 (14)	0.080*	0.0378
I516	0.3607 (7)	0.706 (4)	0.2311 (15)	0.080*	0.0378
Zn58	0.3838 (16)	0.665 (7)	0.2401 (7)	0.080*	0.0378
I407	0.7285 (2)	0.4779 (9)	0.7651 (7)	0.228 (9)	0.431 (16)
Zn44	0.71775 (18)	0.3985 (8)	0.7120 (6)	0.174 (12)	0.431 (16)
I408	0.72903 (18)	0.4292 (9)	0.6594 (6)	0.211 (7)	0.431 (16)
I405	0.7762 (3)	−0.4697 (11)	0.6083 (5)	0.217 (9)	0.3527
Zn43	0.7507 (2)	−0.3690 (13)	0.5892 (4)	0.136 (7)	0.3527
I406	0.7205 (2)	−0.4130 (8)	0.5615 (3)	0.209 (8)	0.3527
I505	0.7917 (3)	−0.4393 (14)	0.6388 (5)	0.080*	0.089
I506	0.7412 (3)	−0.4595 (14)	0.5702 (5)	0.080*	0.089
Zn53	0.7659 (6)	−0.374 (3)	0.6051 (11)	0.080*	0.089
I418	0.3915 (3)	0.5924 (13)	−0.1024 (5)	0.080*	0.097 (2)
I417	0.4470 (3)	0.5181 (14)	−0.0573 (5)	0.080*	0.097 (2)
Zn49	0.4208 (6)	0.621 (3)	−0.0754 (11)	0.080*	0.097 (2)
I401	0.8937 (2)	−0.0414 (12)	1.1132 (4)	0.080*	0.107 (2)
Zn41	0.8830 (2)	−0.119 (2)	1.0600 (5)	0.080*	0.107 (2)
I402	0.8959 (2)	−0.0779 (12)	1.0099 (4)	0.080*	0.107 (2)
I411	0.6014 (2)	0.0213 (7)	0.2646 (3)	0.177 (6)	0.4629
Zn46	0.57904 (19)	0.1423 (8)	0.2471 (2)	0.119 (6)	0.4629
I412	0.54915 (15)	0.1064 (7)	0.2167 (3)	0.157 (5)	0.4629
I511	0.6071 (10)	0.037 (5)	0.2753 (14)	0.080*	0.0531
I512	0.5498 (6)	0.115 (4)	0.2276 (11)	0.080*	0.0531
Zn56	0.580 (2)	0.130 (7)	0.251 (2)	0.080*	0.0531
I414	0.5537 (4)	0.9114 (19)	0.3199 (6)	0.193 (19)	0.0777
Zn47	0.5473 (2)	0.9026 (12)	0.3782 (6)	0.0722 (11)	0.0777
I413	0.5690 (3)	0.9863 (16)	0.4189 (6)	0.092 (8)	0.0777
Zn57	0.5501 (4)	0.899 (2)	0.3644 (10)	0.080*	0.094
I514	0.5623 (3)	0.9112 (14)	0.3135 (5)	0.080*	0.094
I513	0.5598 (3)	0.9838 (15)	0.4146 (6)	0.080*	0.094
C4B	0.6770 (12)	0.269 (5)	0.588 (3)	0.080*	0.1126
C5B	0.6594 (12)	0.280 (5)	0.577 (3)	0.080*	0.1126
C2B	0.6814 (14)	0.426 (6)	0.583 (4)	0.080*	0.1126
H2B	0.688948	0.476168	0.584765	0.096*	0.1126
C6B	0.6527 (12)	0.364 (6)	0.569 (4)	0.080*	0.1126
H6B	0.640663	0.371566	0.561608	0.096*	0.1126
C3B	0.6881 (12)	0.342 (7)	0.591 (4)	0.080*	0.1126
H3B	0.700183	0.333873	0.599083	0.096*	0.1126
C1B	0.6638 (15)	0.437 (5)	0.572 (4)	0.080*	0.1126
H1B	0.659300	0.494974	0.566016	0.096*	0.1126
C7B	0.6827 (11)	0.174 (5)	0.596 (3)	0.080*	0.1126
C10B	0.6982 (17)	0.009 (6)	0.611 (3)	0.080*	0.1126
H10B	0.703483	−0.047972	0.615766	0.096*	0.1126
C13B	0.6478 (17)	0.199 (7)	0.574 (4)	0.080*	0.1126
H13C	0.654068	0.146362	0.567457	0.096*	0.1126
H13D	0.644375	0.185041	0.595383	0.096*	0.1126
C9B	0.6994 (14)	0.049 (7)	0.581 (3)	0.080*	0.1126
H9B	0.705444	0.020940	0.566089	0.096*	0.1126
C12B	0.6815 (12)	0.133 (7)	0.625 (2)	0.080*	0.1126
C11B	0.6893 (16)	0.051 (7)	0.632 (2)	0.080*	0.1126
H11B	0.688670	0.022931	0.652670	0.096*	0.1126
O1B	0.6326 (14)	0.215 (9)	0.550 (3)	0.080*	0.1126
H1BA	0.629307	0.166547	0.540939	0.120*	0.1126
O3B	0.6725 (15)	0.179 (7)	0.645 (3)	0.080*	0.1126
O2B	0.6915 (15)	0.181 (8)	0.546 (2)	0.080*	0.1126
C8B	0.6916 (13)	0.132 (7)	0.5737 (19)	0.080*	0.1126
C802	0.5212 (6)	0.243 (4)	0.3502 (10)	0.104 (15)	0.3985
H80A	0.526430	0.213395	0.333001	0.124*	0.3985
H80B	0.526375	0.303783	0.353604	0.124*	0.3985
C803	0.5254 (6)	0.189 (3)	0.3820 (12)	0.106 (15)	0.3985
H80C	0.538145	0.187742	0.389388	0.127*	0.3985
H80D	0.521292	0.127162	0.378099	0.127*	0.3985
C804	0.5167 (7)	0.232 (4)	0.4087 (9)	0.111 (15)	0.3985
H80E	0.521642	0.292174	0.414086	0.133*	0.3985
H80F	0.519010	0.194945	0.428649	0.133*	0.3985
C805	0.4969 (6)	0.240 (4)	0.3971 (11)	0.112 (15)	0.3985
H80G	0.491874	0.179363	0.393202	0.134*	0.3985
H80H	0.491580	0.268711	0.414316	0.134*	0.3985
C806	0.4929 (6)	0.295 (4)	0.3656 (13)	0.117 (16)	0.3985
H80I	0.497310	0.356853	0.369785	0.141*	0.3985
H80J	0.480193	0.298291	0.358273	0.141*	0.3985
C801	0.5015 (6)	0.252 (4)	0.3389 (9)	0.109 (15)	0.3985
H80K	0.496449	0.191701	0.333642	0.131*	0.3985
H80L	0.499137	0.288578	0.318852	0.131*	0.3985
C824	0.3558 (7)	0.336 (3)	0.1237 (8)	0.082 (13)	0.3505
H82A	0.364649	0.352730	0.110402	0.099*	0.3505
H82B	0.345423	0.314313	0.108681	0.099*	0.3505
C819	0.3629 (8)	0.260 (3)	0.1472 (12)	0.103 (15)	0.3505
H81A	0.366600	0.209670	0.134778	0.123*	0.3505
H81B	0.353696	0.239019	0.158839	0.123*	0.3505
C820	0.3785 (7)	0.294 (4)	0.1721 (13)	0.108 (16)	0.3505
H82C	0.382613	0.244894	0.187603	0.129*	0.3505
H82D	0.388079	0.310264	0.160654	0.129*	0.3505
C821	0.3735 (8)	0.375 (4)	0.1911 (9)	0.101 (15)	0.3505
H82E	0.364820	0.356555	0.204539	0.121*	0.3505
H82F	0.383865	0.397069	0.205949	0.121*	0.3505
C822	0.3659 (8)	0.451 (3)	0.1682 (12)	0.103 (15)	0.3505
H82G	0.375190	0.476100	0.157491	0.123*	0.3505
H82H	0.361686	0.498985	0.181096	0.123*	0.3505
C823	0.3509 (7)	0.419 (4)	0.1419 (12)	0.098 (15)	0.3505
H82I	0.347533	0.467747	0.126157	0.118*	0.3505
H82J	0.340812	0.404429	0.152323	0.118*	0.3505
C15B	0.668 (3)	0.131 (13)	0.672 (4)	0.080*	0.1126
H15D	0.675249	0.152424	0.692590	0.120*	0.1126
H15E	0.670342	0.066747	0.669870	0.120*	0.1126
H15F	0.655846	0.139716	0.673485	0.120*	0.1126
C818	0.5007 (5)	0.856 (3)	0.5191 (15)	0.080*	0.3709
H81C	0.488838	0.870854	0.507863	0.096*	0.3709
H81D	0.500745	0.858980	0.542890	0.096*	0.3709
C817	0.5135 (5)	0.925 (2)	0.5099 (14)	0.080*	0.3709
H81E	0.510827	0.984591	0.518374	0.096*	0.3709
H81F	0.512040	0.929424	0.485923	0.096*	0.3709
C816	0.5324 (5)	0.900 (3)	0.5238 (14)	0.080*	0.3709
H81G	0.534198	0.902353	0.547900	0.096*	0.3709
H81H	0.540287	0.944571	0.516373	0.096*	0.3709
C815	0.5366 (5)	0.806 (3)	0.5125 (14)	0.080*	0.3709
H81I	0.548787	0.790708	0.521837	0.096*	0.3709
H81J	0.535389	0.804823	0.488501	0.096*	0.3709
C814	0.5242 (6)	0.737 (2)	0.5239 (14)	0.080*	0.3709
H81K	0.526952	0.676979	0.516536	0.096*	0.3709
H81L	0.525897	0.737141	0.547947	0.096*	0.3709
C813	0.5053 (5)	0.760 (3)	0.5099 (14)	0.080*	0.3709
H81M	0.497521	0.717486	0.518438	0.096*	0.3709
H81N	0.503331	0.754726	0.485935	0.096*	0.3709
C810	0.7058 (9)	0.402 (4)	0.8468 (12)	0.110 (17)	0.3245
H81O	0.716664	0.425262	0.859821	0.132*	0.3245
H81P	0.697582	0.390134	0.861880	0.132*	0.3245
C811	0.6981 (8)	0.473 (3)	0.8218 (14)	0.096 (16)	0.3245
H81Q	0.694340	0.524946	0.833454	0.116*	0.3245
H81R	0.707104	0.493030	0.809545	0.116*	0.3245
C812	0.6825 (6)	0.436 (4)	0.7979 (12)	0.083 (15)	0.3245
H81S	0.678491	0.482443	0.781249	0.100*	0.3245
H81T	0.672887	0.423526	0.809782	0.100*	0.3245
C807	0.6871 (7)	0.351 (4)	0.7809 (11)	0.091 (15)	0.3245
H80M	0.676584	0.327070	0.766836	0.110*	0.3245
H80N	0.695706	0.364955	0.766745	0.110*	0.3245
C808	0.6946 (8)	0.279 (3)	0.8056 (15)	0.102 (16)	0.3245
H80O	0.685348	0.256747	0.817006	0.123*	0.3245
H80P	0.698673	0.227489	0.793834	0.123*	0.3245
C809	0.7098 (7)	0.313 (4)	0.8308 (15)	0.106 (17)	0.3245
H80Q	0.719971	0.322057	0.820106	0.127*	0.3245
H80R	0.712805	0.267662	0.848022	0.127*	0.3245
C14B	0.706 (2)	0.171 (14)	0.530 (4)	0.080*	0.1126
H14D	0.716831	0.167812	0.546680	0.120*	0.1126
H14E	0.707000	0.222919	0.516070	0.120*	0.1126
H14F	0.705126	0.116454	0.517094	0.120*	0.1126

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
I415	0.100 (3)	0.034 (2)	0.041 (3)	−0.0057 (19)	0.020 (2)	0.0052 (16)
I312	0.086 (3)	0.066 (3)	0.073 (3)	−0.030 (2)	0.044 (2)	−0.028 (3)
I301	0.1125 (16)	0.0418 (8)	0.0962 (14)	−0.0026 (9)	0.0171 (11)	−0.0129 (8)
I311	0.136 (6)	0.035 (3)	0.072 (5)	0.027 (3)	0.046 (3)	0.013 (3)
I318	0.147 (2)	0.0700 (12)	0.0699 (11)	−0.0231 (12)	0.0303 (12)	−0.0207 (9)
I314	0.135 (2)	0.0376 (9)	0.1000 (15)	−0.0105 (10)	0.0433 (13)	−0.0016 (9)
I302	0.157 (2)	0.0486 (10)	0.0890 (15)	−0.0008 (11)	0.0390 (14)	0.0081 (9)
I317	0.180 (3)	0.0425 (9)	0.0910 (14)	0.0113 (12)	0.0426 (15)	0.0131 (9)
I313	0.1285 (19)	0.0452 (9)	0.0848 (14)	0.0036 (10)	−0.0022 (13)	−0.0301 (9)
I416	0.060 (3)	0.080 (4)	0.074 (4)	−0.010 (2)	0.014 (2)	0.016 (3)
I303	0.122 (4)	0.057 (4)	0.099 (5)	0.004 (2)	0.027 (3)	0.009 (3)
I307	0.080 (3)	0.0490 (18)	0.094 (3)	−0.0044 (15)	0.0146 (18)	−0.0068 (17)
I304	0.074 (3)	0.117 (4)	0.078 (4)	−0.020 (3)	0.016 (3)	0.018 (3)
I308	0.136 (4)	0.071 (3)	0.079 (3)	0.013 (2)	0.042 (2)	0.0043 (19)
I305	0.128 (3)	0.070 (3)	0.079 (3)	−0.023 (2)	0.035 (2)	−0.010 (2)
I306	0.192 (5)	0.059 (3)	0.088 (3)	0.023 (3)	0.050 (3)	0.011 (2)
Zn36	0.086 (6)	0.035 (6)	0.058 (7)	0.003 (4)	0.038 (5)	0.005 (5)
Zn39	0.151 (4)	0.0311 (14)	0.0475 (17)	−0.006 (2)	0.038 (2)	−0.0053 (12)
Zn48	0.137 (4)	0.0398 (18)	0.0556 (18)	−0.011 (2)	0.0254 (19)	−0.0040 (13)
Zn37	0.123 (3)	0.0270 (14)	0.065 (2)	−0.0008 (16)	0.012 (2)	−0.0073 (15)
Zn32	0.068 (5)	0.072 (9)	0.056 (8)	−0.020 (5)	0.015 (5)	−0.011 (6)
Zn31	0.121 (3)	0.0357 (16)	0.084 (3)	−0.0018 (18)	0.024 (2)	−0.0052 (17)
Zn33	0.150 (7)	0.046 (7)	0.062 (5)	−0.007 (5)	0.025 (6)	−0.002 (4)
Zn34	0.077 (5)	0.044 (4)	0.075 (4)	0.000 (3)	0.021 (3)	0.002 (3)
N327	0.098 (15)	0.044 (9)	0.050 (10)	0.010 (9)	0.028 (10)	0.006 (7)
N324	0.15 (2)	0.037 (9)	0.057 (11)	0.012 (11)	0.012 (12)	0.014 (8)
N315	0.125 (18)	0.032 (8)	0.032 (8)	−0.008 (9)	0.019 (9)	0.001 (6)
N336	0.179 (18)	0.039 (7)	0.041 (7)	−0.013 (9)	0.040 (10)	−0.014 (6)
N333	0.19 (2)	0.026 (8)	0.027 (7)	0.003 (10)	0.047 (10)	−0.004 (6)
N322	0.105 (14)	0.032 (6)	0.034 (6)	0.000 (7)	0.019 (8)	0.001 (5)
N317	0.116 (17)	0.033 (9)	0.058 (11)	−0.001 (10)	0.034 (11)	−0.004 (8)
N323	0.177 (18)	0.036 (7)	0.039 (7)	−0.011 (9)	0.042 (9)	−0.008 (6)
N320	0.145 (16)	0.020 (5)	0.031 (6)	−0.005 (7)	0.033 (8)	−0.012 (5)
N326	0.19 (3)	0.028 (8)	0.030 (8)	0.007 (12)	0.028 (12)	0.005 (6)
N318	0.15 (2)	0.038 (9)	0.033 (8)	0.001 (11)	0.013 (11)	0.011 (7)
N328	0.18 (2)	0.025 (8)	0.032 (8)	0.000 (10)	0.028 (10)	−0.001 (6)
N335	0.110 (17)	0.045 (10)	0.080 (14)	0.001 (10)	0.022 (12)	−0.009 (10)
N321	0.130 (16)	0.021 (6)	0.036 (6)	−0.003 (7)	0.025 (8)	−0.006 (5)
N316	0.110 (16)	0.050 (10)	0.050 (10)	−0.013 (10)	0.026 (10)	−0.020 (8)
N332	0.16 (2)	0.044 (10)	0.055 (11)	−0.035 (11)	0.051 (12)	−0.023 (8)
N310	0.116 (16)	0.053 (10)	0.040 (9)	0.002 (10)	0.026 (9)	0.003 (8)
N314	0.112 (18)	0.065 (12)	0.051 (10)	0.013 (12)	0.016 (11)	−0.020 (9)
N325	0.17 (3)	0.030 (9)	0.093 (16)	−0.030 (12)	−0.033 (16)	0.009 (10)
N311	0.20 (3)	0.027 (9)	0.057 (11)	−0.016 (12)	0.049 (14)	−0.003 (8)
N309	0.107 (16)	0.046 (10)	0.050 (10)	−0.004 (9)	0.021 (10)	−0.013 (8)
N319	0.18 (2)	0.029 (8)	0.037 (9)	−0.011 (11)	0.022 (11)	0.011 (7)
C357	0.103 (17)	0.031 (9)	0.037 (9)	−0.002 (10)	0.012 (10)	0.005 (7)
C343	0.100 (18)	0.021 (8)	0.044 (10)	−0.009 (10)	0.013 (11)	−0.007 (7)
N330	0.105 (17)	0.038 (10)	0.079 (13)	−0.006 (10)	0.028 (12)	−0.021 (9)
N302	0.13 (2)	0.060 (12)	0.065 (13)	0.000 (13)	0.018 (13)	−0.009 (10)
N301	0.146 (15)	0.073 (12)	0.061 (11)	−0.003 (11)	0.024 (10)	−0.017 (9)
C388	0.16 (3)	0.023 (9)	0.041 (11)	−0.007 (12)	0.018 (14)	−0.003 (8)
N312	0.116 (18)	0.063 (13)	0.060 (12)	0.007 (12)	0.012 (12)	0.002 (10)
C370	0.102 (17)	0.029 (9)	0.047 (11)	0.003 (10)	0.018 (11)	−0.013 (8)
N334	0.15 (2)	0.047 (11)	0.074 (13)	−0.014 (12)	0.035 (13)	−0.019 (10)
N308	0.104 (16)	0.043 (10)	0.078 (13)	0.013 (10)	0.025 (11)	−0.023 (9)
C379	0.12 (2)	0.040 (11)	0.041 (11)	−0.017 (12)	0.026 (12)	0.001 (9)
C365	0.157 (19)	0.038 (9)	0.049 (8)	−0.001 (10)	0.043 (10)	−0.003 (6)
C360	0.100 (15)	0.027 (6)	0.035 (7)	−0.006 (7)	0.020 (9)	−0.001 (5)
C364	0.144 (18)	0.039 (7)	0.034 (8)	0.004 (9)	0.039 (10)	0.010 (6)
C344	0.087 (17)	0.048 (12)	0.049 (11)	0.006 (11)	0.008 (11)	−0.008 (9)
N307	0.131 (19)	0.059 (12)	0.057 (11)	−0.020 (12)	0.024 (12)	−0.009 (9)
N306	0.116 (13)	0.060 (11)	0.069 (11)	−0.009 (10)	0.028 (11)	−0.014 (8)
C368	0.16 (3)	0.022 (10)	0.081 (17)	0.008 (13)	−0.004 (17)	0.004 (10)
C321	0.108 (19)	0.039 (10)	0.056 (12)	−0.015 (11)	0.021 (12)	−0.021 (9)
C326	0.12 (2)	0.049 (12)	0.047 (12)	0.002 (13)	0.008 (12)	0.012 (10)
C349	0.093 (19)	0.048 (12)	0.058 (13)	−0.003 (12)	0.015 (12)	−0.013 (10)
C348	0.12 (2)	0.056 (13)	0.037 (10)	−0.005 (13)	0.025 (12)	0.021 (9)
C345	0.12 (2)	0.047 (11)	0.025 (8)	−0.005 (12)	0.017 (10)	−0.013 (8)
C381	0.15 (3)	0.021 (9)	0.072 (15)	−0.016 (12)	0.037 (16)	−0.009 (9)
N331	0.168 (18)	0.045 (7)	0.054 (9)	−0.017 (10)	0.040 (10)	−0.022 (7)
N313	0.100 (13)	0.039 (9)	0.101 (15)	0.007 (9)	0.008 (10)	−0.001 (9)
C355	0.17 (3)	0.059 (13)	0.026 (9)	−0.001 (15)	0.038 (12)	0.011 (9)
N329	0.117 (19)	0.062 (13)	0.054 (11)	0.003 (13)	0.033 (13)	−0.001 (9)
C399	0.113 (19)	0.026 (9)	0.050 (11)	0.005 (10)	0.022 (11)	−0.001 (8)
N304	0.13 (2)	0.078 (14)	0.058 (12)	−0.012 (13)	0.027 (12)	−0.014 (11)
C397	0.15 (2)	0.023 (9)	0.060 (13)	−0.007 (11)	0.040 (14)	0.003 (9)
C363	0.135 (18)	0.036 (7)	0.054 (9)	−0.003 (9)	0.038 (10)	−0.008 (7)
C362	0.14 (2)	0.039 (8)	0.035 (7)	−0.006 (10)	0.024 (9)	0.001 (6)
C354	0.11 (2)	0.047 (12)	0.063 (14)	−0.006 (12)	0.036 (13)	−0.003 (10)
C327	0.12 (2)	0.026 (9)	0.047 (11)	−0.011 (10)	0.018 (12)	−0.005 (8)
C375	0.13 (3)	0.056 (14)	0.064 (14)	−0.015 (15)	0.040 (15)	−0.031 (12)
C380	0.105 (19)	0.039 (11)	0.039 (10)	0.004 (11)	0.015 (11)	0.008 (8)
C353	0.15 (3)	0.027 (9)	0.042 (11)	−0.004 (12)	0.030 (13)	−0.022 (8)
N303	0.13 (2)	0.034 (10)	0.089 (15)	0.005 (11)	0.040 (14)	0.007 (9)
C332	0.11 (2)	0.038 (12)	0.13 (3)	−0.001 (13)	0.012 (18)	−0.036 (15)
C393	0.17 (2)	0.033 (8)	0.043 (9)	−0.012 (10)	0.044 (11)	−0.005 (7)
C308	0.088 (18)	0.076 (16)	0.053 (13)	0.006 (13)	0.020 (12)	−0.008 (11)
C406	0.19 (2)	0.038 (7)	0.031 (8)	−0.020 (11)	0.039 (11)	−0.015 (6)
C303	0.126 (16)	0.103 (18)	0.093 (16)	−0.005 (14)	0.016 (13)	−0.056 (14)
O3A	0.095 (17)	0.050 (13)	0.082 (16)	−0.005 (12)	0.028 (13)	0.023 (12)
C390	0.16 (3)	0.046 (12)	0.042 (11)	0.016 (14)	−0.002 (14)	−0.007 (10)
C389	0.12 (2)	0.046 (12)	0.043 (11)	−0.003 (13)	−0.006 (13)	−0.008 (9)
C372	0.17 (3)	0.048 (12)	0.028 (9)	0.010 (14)	0.021 (12)	0.010 (9)
C342	0.14 (2)	0.027 (9)	0.033 (9)	0.008 (11)	0.002 (11)	0.008 (7)
C306	0.093 (19)	0.071 (16)	0.065 (14)	−0.008 (14)	0.019 (13)	0.007 (12)
C378	0.14 (3)	0.058 (14)	0.056 (13)	−0.025 (15)	0.045 (15)	−0.015 (11)
C371	0.12 (2)	0.027 (10)	0.080 (16)	−0.011 (11)	0.025 (14)	−0.009 (10)
C361	0.119 (18)	0.033 (7)	0.042 (8)	−0.002 (9)	0.028 (10)	0.001 (6)
C316	0.121 (14)	0.053 (12)	0.056 (12)	−0.008 (11)	0.036 (11)	−0.014 (9)
C404	0.15 (2)	0.050 (9)	0.044 (8)	−0.014 (11)	0.033 (11)	−0.009 (6)
C395	0.17 (2)	0.045 (9)	0.049 (9)	0.004 (11)	0.032 (11)	−0.009 (7)
C398	0.109 (19)	0.038 (11)	0.061 (13)	−0.013 (11)	0.032 (12)	−0.021 (10)
C324	0.080 (16)	0.070 (15)	0.054 (12)	−0.024 (12)	0.015 (11)	0.005 (11)
C325	0.12 (2)	0.016 (8)	0.062 (13)	0.006 (10)	0.030 (13)	0.013 (8)
C392	0.20 (2)	0.038 (9)	0.052 (9)	−0.016 (11)	0.053 (12)	−0.011 (7)
C387	0.11 (2)	0.045 (12)	0.084 (17)	−0.006 (12)	0.034 (15)	−0.005 (11)
C394	0.17 (2)	0.037 (8)	0.052 (9)	0.001 (11)	0.032 (11)	−0.006 (7)
N305	0.16 (3)	0.080 (17)	0.080 (16)	−0.018 (18)	0.055 (17)	0.016 (14)
C369	0.18 (3)	0.024 (9)	0.035 (10)	0.007 (12)	0.026 (13)	0.007 (8)
C384	0.19 (3)	0.037 (12)	0.059 (14)	−0.011 (15)	0.030 (16)	−0.025 (10)
O2A	0.12 (2)	0.036 (11)	0.073 (15)	0.015 (12)	0.012 (14)	−0.020 (11)
C367	0.17 (2)	0.019 (7)	0.068 (10)	−0.007 (10)	0.046 (11)	0.001 (6)
C356	0.13 (2)	0.051 (12)	0.037 (10)	−0.012 (13)	0.020 (12)	0.005 (9)
C319	0.15 (3)	0.048 (13)	0.088 (19)	−0.001 (15)	0.040 (18)	0.009 (13)
C403	0.14 (2)	0.040 (11)	0.052 (12)	0.003 (12)	0.020 (13)	0.013 (9)
C328	0.13 (2)	0.040 (12)	0.073 (15)	0.009 (13)	0.025 (15)	−0.014 (11)
C352	0.10 (2)	0.034 (10)	0.056 (12)	0.004 (11)	0.014 (12)	−0.013 (9)
C396	0.16 (3)	0.032 (10)	0.062 (13)	−0.032 (13)	0.048 (15)	−0.019 (9)
C402	0.20 (3)	0.031 (11)	0.060 (14)	−0.001 (15)	0.031 (17)	0.019 (10)
C385	0.13 (3)	0.077 (18)	0.045 (12)	0.012 (17)	−0.003 (14)	−0.005 (11)
C313	0.15 (3)	0.069 (16)	0.051 (13)	0.025 (17)	0.024 (15)	−0.009 (11)
C322	0.14 (3)	0.051 (13)	0.061 (14)	0.011 (14)	0.015 (15)	−0.007 (11)
C386	0.15 (3)	0.047 (13)	0.058 (14)	−0.009 (15)	0.038 (16)	−0.024 (11)
C334	0.11 (2)	0.033 (11)	0.088 (17)	0.013 (11)	0.012 (15)	−0.017 (11)
C401	0.11 (2)	0.049 (13)	0.093 (19)	−0.007 (13)	0.025 (16)	−0.012 (13)
C373	0.10 (2)	0.065 (16)	0.090 (19)	0.002 (15)	0.032 (16)	−0.009 (14)
C339	0.103 (15)	0.051 (12)	0.063 (12)	−0.007 (10)	0.015 (10)	−0.006 (9)
C346	0.083 (17)	0.061 (14)	0.083 (16)	−0.003 (12)	0.022 (13)	−0.031 (12)
C376	0.20 (4)	0.09 (2)	0.09 (2)	−0.02 (2)	0.08 (3)	−0.038 (18)
C5A	0.11 (2)	0.024 (12)	0.065 (16)	−0.010 (13)	0.048 (15)	−0.009 (11)
C374	0.16 (3)	0.054 (15)	0.083 (19)	−0.013 (17)	0.021 (19)	−0.023 (13)
C309	0.13 (3)	0.078 (19)	0.082 (19)	−0.016 (18)	0.042 (18)	−0.035 (15)
C405	0.17 (2)	0.041 (8)	0.040 (8)	−0.013 (11)	0.037 (11)	−0.003 (7)
C7A	0.088 (18)	0.030 (13)	0.062 (15)	0.003 (13)	0.016 (14)	−0.002 (12)
C358	0.19 (3)	0.027 (10)	0.054 (13)	0.002 (13)	0.043 (16)	−0.009 (9)
C391	0.21 (2)	0.049 (8)	0.032 (8)	−0.017 (11)	0.044 (11)	−0.023 (7)
C329	0.15 (3)	0.042 (12)	0.061 (14)	0.000 (14)	0.032 (15)	0.011 (10)
C4A	0.091 (18)	0.027 (12)	0.049 (14)	−0.006 (12)	0.029 (13)	−0.006 (11)
C323	0.18 (3)	0.041 (12)	0.065 (15)	−0.008 (15)	0.046 (17)	−0.008 (11)
C3A	0.083 (19)	0.028 (12)	0.038 (13)	−0.009 (12)	0.027 (13)	0.008 (10)
C408	0.25 (2)	0.044 (8)	0.032 (9)	0.002 (12)	0.046 (13)	−0.015 (7)
C347	0.16 (3)	0.055 (15)	0.068 (16)	−0.019 (17)	0.048 (19)	−0.028 (12)
C366	0.20 (2)	0.041 (8)	0.056 (10)	−0.003 (11)	0.046 (13)	−0.001 (7)
O1A	0.13 (2)	0.044 (12)	0.056 (13)	−0.023 (13)	0.041 (14)	−0.030 (10)
C400	0.26 (4)	0.027 (11)	0.066 (16)	0.000 (17)	0.05 (2)	−0.003 (10)
C336	0.18 (3)	0.053 (15)	0.080 (19)	0.005 (18)	0.03 (2)	0.001 (14)
C330	0.33 (5)	0.041 (13)	0.058 (15)	0.02 (2)	0.07 (2)	0.024 (12)
C359	0.21 (3)	0.035 (11)	0.047 (12)	−0.001 (15)	0.054 (16)	0.010 (9)
C318	0.125 (16)	0.063 (13)	0.080 (14)	−0.010 (11)	0.030 (12)	−0.024 (11)
C335	0.19 (3)	0.038 (12)	0.10 (2)	0.003 (16)	0.08 (2)	−0.010 (13)
C317	0.118 (14)	0.069 (14)	0.071 (14)	−0.006 (11)	0.030 (12)	−0.023 (11)
C331	0.21 (3)	0.035 (11)	0.053 (13)	0.016 (15)	0.049 (17)	0.017 (10)
C1A	0.12 (2)	0.029 (13)	0.062 (17)	0.015 (15)	0.050 (16)	0.018 (12)
C12A	0.078 (18)	0.043 (14)	0.071 (17)	−0.005 (14)	0.010 (15)	0.021 (13)
C307	0.16 (3)	0.049 (13)	0.059 (14)	−0.006 (17)	0.039 (17)	−0.003 (11)
C382	0.12 (3)	0.048 (14)	0.12 (2)	0.004 (15)	0.018 (19)	−0.015 (15)
C333	0.18 (3)	0.050 (14)	0.072 (17)	0.016 (17)	0.020 (18)	0.002 (12)
C320	0.17 (3)	0.050 (14)	0.078 (18)	−0.022 (17)	0.020 (19)	0.008 (13)
C6A	0.14 (2)	0.029 (14)	0.056 (16)	−0.014 (16)	0.044 (17)	0.000 (12)
C312	0.24 (5)	0.043 (14)	0.081 (19)	0.02 (2)	0.06 (2)	0.016 (14)
C377	0.12 (3)	0.064 (17)	0.11 (2)	−0.003 (17)	0.03 (2)	−0.021 (16)
C301	0.133 (16)	0.119 (18)	0.111 (18)	0.006 (15)	0.001 (14)	−0.071 (15)
C383	0.27 (5)	0.043 (14)	0.068 (18)	−0.04 (2)	0.07 (3)	−0.035 (13)
C340	0.106 (15)	0.14 (3)	0.13 (2)	0.012 (17)	−0.002 (15)	−0.08 (2)
C350	0.15 (3)	0.11 (3)	0.12 (3)	−0.02 (2)	0.03 (2)	−0.09 (2)
C407	0.26 (3)	0.028 (8)	0.046 (9)	0.000 (13)	0.067 (13)	−0.008 (7)
C304	0.151 (16)	0.124 (19)	0.121 (19)	0.006 (16)	0.011 (15)	−0.081 (16)
C8A	0.11 (2)	0.021 (12)	0.081 (18)	0.006 (13)	0.017 (16)	−0.018 (12)
C11A	0.08 (2)	0.028 (14)	0.11 (2)	−0.003 (14)	−0.007 (18)	0.026 (15)
C314	0.117 (15)	0.22 (4)	0.19 (3)	−0.030 (16)	0.038 (16)	−0.16 (4)
C310	0.12 (3)	0.09 (2)	0.19 (4)	−0.02 (2)	0.08 (3)	−0.07 (3)
C337	0.101 (15)	0.18 (4)	0.24 (4)	0.021 (18)	−0.018 (18)	−0.15 (4)
C338	0.104 (14)	0.11 (2)	0.15 (2)	0.020 (15)	−0.005 (16)	−0.09 (2)
C305	0.154 (17)	0.106 (18)	0.116 (17)	0.018 (15)	0.009 (15)	−0.066 (14)
C2A	0.10 (2)	0.041 (15)	0.059 (16)	0.014 (15)	0.028 (16)	−0.001 (13)
C351	0.15 (3)	0.09 (2)	0.14 (3)	−0.01 (2)	0.05 (2)	−0.07 (2)
C315	0.121 (16)	0.14 (3)	0.13 (2)	−0.028 (16)	0.043 (15)	−0.10 (2)
C311	0.20 (4)	0.08 (2)	0.09 (2)	−0.01 (3)	0.02 (3)	−0.031 (18)
C302	0.136 (17)	0.117 (19)	0.127 (19)	0.007 (14)	0.003 (15)	−0.081 (16)
C9A	0.10 (2)	0.031 (14)	0.10 (2)	0.011 (15)	−0.005 (19)	−0.036 (15)
C14A	0.10 (3)	0.06 (2)	0.11 (3)	0.01 (2)	0.02 (2)	−0.05 (2)
C10A	0.10 (2)	0.034 (16)	0.12 (3)	0.005 (16)	−0.01 (2)	0.010 (17)
C341	0.107 (15)	0.15 (3)	0.20 (3)	0.016 (17)	0.002 (17)	−0.11 (3)
C15A	0.08 (3)	0.07 (3)	0.13 (3)	0.00 (2)	0.06 (3)	0.01 (2)
C13A	0.13 (3)	0.025 (14)	0.08 (2)	−0.011 (16)	0.02 (2)	0.001 (14)
I315	0.321 (13)	0.036 (3)	0.064 (4)	0.001 (5)	0.051 (6)	0.004 (2)
Zn38	0.137 (4)	0.0398 (18)	0.0556 (18)	−0.011 (2)	0.0254 (19)	−0.0040 (13)
I316	0.265 (12)	0.114 (7)	0.078 (5)	−0.053 (6)	0.032 (6)	0.016 (4)
I309	0.352 (4)	0.0351 (8)	0.0545 (9)	0.0204 (14)	0.0302 (15)	0.0051 (7)
Zn35	0.172 (4)	0.0430 (15)	0.0421 (15)	−0.0236 (19)	0.0116 (18)	0.0062 (12)
I310	0.152 (2)	0.176 (3)	0.0742 (12)	−0.0562 (19)	0.0091 (13)	0.0473 (14)
I403	0.394 (19)	0.051 (4)	0.080 (4)	−0.008 (7)	0.043 (9)	0.006 (3)
Zn42	0.27 (2)	0.053 (8)	0.055 (10)	−0.019 (9)	0.034 (9)	0.010 (7)
I404	0.235 (12)	0.176 (12)	0.100 (7)	−0.071 (8)	0.045 (7)	0.012 (6)
I407	0.164 (9)	0.086 (6)	0.39 (2)	0.033 (6)	−0.075 (11)	−0.131 (10)
Zn44	0.134 (15)	0.048 (8)	0.32 (3)	0.013 (8)	−0.026 (15)	−0.042 (12)
I408	0.159 (9)	0.075 (6)	0.40 (2)	−0.002 (5)	0.065 (12)	0.108 (9)
I405	0.37 (2)	0.080 (8)	0.263 (19)	0.078 (12)	0.243 (16)	0.089 (11)
Zn43	0.289 (16)	0.042 (11)	0.120 (14)	0.005 (12)	0.154 (12)	0.006 (9)
I406	0.49 (2)	0.077 (7)	0.052 (4)	−0.104 (9)	0.026 (7)	−0.010 (4)
I411	0.447 (15)	0.039 (3)	0.061 (5)	0.032 (5)	0.091 (6)	0.023 (3)
Zn46	0.314 (14)	0.029 (7)	0.028 (5)	−0.022 (7)	0.068 (7)	−0.013 (5)
I412	0.317 (11)	0.080 (6)	0.093 (6)	−0.043 (6)	0.092 (6)	−0.066 (5)
I414	0.10 (2)	0.10 (2)	0.41 (6)	−0.007 (17)	0.11 (3)	−0.10 (3)
Zn47	0.123 (3)	0.0270 (14)	0.065 (2)	−0.0008 (16)	0.012 (2)	−0.0073 (15)
I413	0.073 (14)	0.105 (18)	0.083 (15)	0.000 (14)	−0.024 (13)	−0.027 (13)
C802	0.12 (3)	0.09 (3)	0.09 (3)	−0.04 (3)	−0.04 (2)	0.03 (2)
C803	0.13 (3)	0.08 (3)	0.09 (3)	−0.04 (3)	−0.03 (2)	0.04 (2)
C804	0.14 (3)	0.09 (3)	0.10 (3)	−0.04 (3)	−0.03 (2)	0.03 (2)
C805	0.14 (3)	0.10 (3)	0.09 (3)	−0.04 (3)	−0.03 (2)	0.02 (2)
C806	0.13 (3)	0.11 (3)	0.10 (3)	−0.03 (3)	−0.03 (2)	0.03 (2)
C801	0.11 (3)	0.10 (3)	0.09 (3)	−0.04 (3)	−0.03 (2)	0.04 (3)
C824	0.10 (3)	0.12 (3)	0.04 (2)	−0.02 (3)	0.040 (19)	0.031 (19)
C819	0.12 (3)	0.13 (3)	0.07 (2)	−0.02 (3)	0.03 (2)	0.04 (2)
C820	0.11 (3)	0.14 (4)	0.08 (3)	−0.01 (3)	0.02 (2)	0.04 (2)
C821	0.11 (3)	0.13 (4)	0.06 (2)	−0.03 (3)	0.03 (2)	0.04 (2)
C822	0.13 (4)	0.12 (3)	0.06 (2)	−0.02 (3)	0.02 (2)	0.03 (2)
C823	0.11 (3)	0.13 (3)	0.06 (2)	−0.01 (3)	0.03 (2)	0.01 (2)
C810	0.09 (3)	0.15 (4)	0.09 (3)	−0.02 (3)	0.01 (2)	−0.03 (3)
C811	0.08 (3)	0.13 (4)	0.08 (3)	−0.03 (3)	0.01 (2)	−0.04 (2)
C812	0.06 (3)	0.13 (4)	0.07 (3)	−0.02 (2)	0.03 (2)	−0.05 (2)
C807	0.07 (3)	0.13 (4)	0.08 (3)	−0.01 (3)	0.03 (2)	−0.05 (2)
C808	0.09 (3)	0.14 (4)	0.09 (3)	0.00 (3)	0.03 (2)	−0.05 (3)
C809	0.09 (3)	0.15 (4)	0.08 (3)	−0.01 (3)	0.03 (2)	−0.02 (3)

Geometric parameters (Å, º)

I415—Zn48	2.521 (10)	C334—C335	1.46 (4)
I312—Zn36	2.522 (11)	C334—C333	1.38 (3)
I301—Zn31	2.545 (4)	C401—H401	0.9500
I311—Zn36	2.541 (9)	C401—C400	1.37 (3)
I318—Zn39	2.521 (6)	C373—H373	0.9500
I314—Zn37	2.550 (5)	C373—C374	1.46 (4)
I302—Zn31	2.535 (5)	C339—C340	1.36 (4)
I317—Zn39	2.534 (5)	C339—C338	1.33 (4)
I313—Zn37	2.504 (4)	C346—H346	0.9500
I416—Zn48	2.550 (11)	C346—C347	1.41 (3)
I303—Zn32	2.528 (10)	C376—H376	0.9500
I307—Zn34	2.541 (9)	C376—C377	1.39 (5)
I304—Zn32	2.513 (8)	C5A—C4A	1.392 (17)
I308—Zn34	2.549 (8)	C5A—C6A	1.387 (17)
I305—Zn33	2.520 (9)	C5A—C13A	1.495 (18)
I306—Zn33	2.528 (9)	C374—H374	0.9500
Zn36—N317^i	2.04 (2)	C309—C307	1.48 (4)
Zn36—N323	2.078 (17)	C309—C310	1.39 (4)
Zn39—N336	2.076 (16)	C405—H405	0.9500
Zn39—N329^ii	2.08 (2)	C7A—C4A	1.50 (3)
Zn48—N330	2.06 (2)	C7A—C12A	1.401 (17)
Zn48—N331	2.06 (2)	C7A—C8A	1.390 (17)
Zn37—N324	2.124 (17)	C358—H358	0.9500
Zn37—N325	1.88 (3)	C358—C359	1.37 (3)
Zn32—N307	2.06 (2)	C391—H391	0.9500
Zn32—N306	2.08 (2)	C329—H329	0.9500
Zn31—N335^iii	2.09 (2)	C4A—C3A	1.388 (17)
Zn31—N301	2.10 (3)	C323—H323	0.9500
Zn33—N311	2.15 (2)	C3A—H3A	0.9500
Zn33—N305^iv	2.12 (3)	C3A—C2A	1.389 (17)
Zn34—N312	2.11 (2)	C408—H408	0.9500
Zn34—N313	2.07 (2)	C408—C407	1.40 (3)
N327—C379	1.31 (3)	C347—H347	0.9500
N327—C378	1.31 (3)	C366—H366	0.9500
N324—C368	1.34 (3)	O1A—H1A	0.8400
N324—C372	1.29 (3)	O1A—C13A	1.415 (18)
N324—Zn47	2.12 (3)	C400—H400	0.9500
N324—Zn57	2.26 (4)	C336—H336	0.9500
N315—C343	1.34 (3)	C336—C335	1.37 (3)
N315—C342	1.33 (3)	C330—H330	0.9500
N336—C404	1.35 (3)	C330—C331	1.45 (4)
N336—C408	1.27 (3)	C359—H359	0.9500
N336—Zn49	2.34 (5)	C318—H318	0.9500
N333—C397	1.34 (3)	C318—C317	1.37 (4)
N333—C396	1.27 (3)	C335—H335	0.9500
N322—C362	1.34 (2)	C317—H317	0.9500
N322—C361	1.36 (2)	C331—H331	0.9500
N317—C348	1.38 (3)	C1A—H1AA	0.9500
N317—C347	1.31 (4)	C1A—C6A	1.385 (17)
N317—Zn46^v	2.07 (2)	C1A—C2A	1.384 (17)
N317—Zn56^v	2.26 (14)	C12A—C11A	1.392 (17)
N323—C365	1.31 (3)	C382—H382	0.9500
N323—C366	1.37 (3)	C382—C383	1.43 (4)
N323—Zn46	2.079 (18)	C333—H333	0.9500
N323—Zn56	2.08 (2)	C320—H320	0.9500
N320—C360	1.32 (2)	C6A—H6A	0.9500
N320—C362	1.35 (2)	C312—H312	0.9500
N326—C380	1.38 (3)	C377—H377	0.9500
N326—C378	1.34 (3)	C301—H301	0.9500
N318—C354	1.29 (3)	C301—C302	1.39 (5)
N318—C350	1.32 (4)	C383—H383	0.9500
N318—Zn35	2.06 (2)	C383—Zn49^vii	2.35 (6)
N328—C379	1.39 (3)	C340—H340	0.9500
N328—C380	1.37 (3)	C340—C341	1.48 (5)
N335—C402	1.29 (3)	C350—H350	0.9500
N335—C401	1.34 (3)	C350—C351	1.41 (4)
N335—Zn41^vi	2.12 (4)	C407—H407	0.9500
N321—C360	1.35 (2)	C304—H304	0.9500
N321—C361	1.32 (2)	C304—C305	1.49 (5)
N316—C343	1.35 (3)	C8A—C9A	1.392 (17)
N316—C344	1.37 (3)	C11A—H11A	0.9500
N332—C398	1.32 (3)	C11A—C10A	1.384 (18)
N332—C396	1.39 (3)	C314—H314	0.9500
N310—C326	1.40 (3)	C314—C315	1.35 (4)
N310—C325	1.35 (2)	C310—H310	0.9500
N314—C344	1.31 (3)	C310—C311	1.44 (4)
N314—C342	1.30 (3)	C337—H337	0.9500
N325—C373	1.49 (3)	C337—C338	1.37 (5)
N325—C377	1.25 (3)	C338—H338	0.9500
N325—Zn47	1.89 (3)	C305—H305	0.9500
N325—Zn57	2.31 (4)	C2A—H2A	0.9500
N311—C329	1.32 (3)	C351—H351	0.9500
N311—C330	1.29 (3)	C315—H315	0.9500
N311—Zn43	2.13 (2)	C311—H311	0.9500
N311—Zn53	2.36 (5)	C311—Zn53^viii	2.55 (6)
N309—C324	1.40 (3)	C302—H302	0.9500
N309—C325	1.24 (3)	C9A—H9A	0.9500
N319—C355	1.26 (3)	C9A—C10A	1.387 (18)
N319—C359	1.30 (3)	C14A—H14A	0.9800
N319—Zn35	2.069 (15)	C14A—H14B	0.9800
C357—C360	1.50 (2)	C14A—H14C	0.9799
C357—C356	1.35 (3)	C10A—H10A	0.9500
C357—C358	1.35 (3)	C341—H341	0.9500
C343—C345	1.49 (3)	C15A—H15A	0.9799
N330—C390	1.24 (3)	C15A—H15B	0.9800
N330—C386	1.31 (3)	C15A—H15C	0.9801
N330—Zn38	2.05 (2)	C13A—H13A	0.9900
N330—Zn58	2.46 (9)	C13A—H13B	0.9900
N302—C308	1.35 (3)	I315—Zn38	2.513 (10)
N302—C306	1.31 (3)	Zn38—I316	2.543 (11)
N301—C301	1.32 (4)	I309—Zn35	2.517 (4)
N301—C305	1.23 (4)	Zn35—I310	2.542 (5)
N301—Zn41	2.09 (3)	I403—Zn42	2.530 (12)
C388—C380	1.47 (3)	Zn42—I404	2.513 (13)
C388—C389	1.35 (4)	I515—Zn58	2.56 (12)
C388—C387	1.32 (3)	I516—Zn58	1.89 (13)
N312—C332	1.33 (4)	I407—Zn44	2.524 (14)
N312—C336	1.28 (3)	Zn44—I408	2.545 (16)
N312—Zn44	2.10 (2)	I405—Zn43	2.520 (15)
C370—C362	1.51 (3)	Zn43—I406	2.532 (16)
C370—C371	1.42 (3)	I505—Zn53	2.45 (5)
C370—C369	1.33 (3)	I506—Zn53	2.55 (5)
N334—C397	1.39 (3)	I418—Zn49	2.41 (5)
N334—C398	1.36 (3)	I417—Zn49	2.58 (5)
N308—C326	1.32 (3)	I401—Zn41	2.516 (18)
N308—C324	1.30 (3)	Zn41—I402	2.548 (19)
C379—C381	1.47 (3)	I411—Zn46	2.538 (13)
C365—H365	0.9500	Zn46—I412	2.519 (14)
C365—C364	1.41 (3)	I511—Zn56	2.58 (15)
C364—H364	0.9500	I512—Zn56	2.42 (16)
C364—C363	1.33 (3)	I414—Zn47	2.565 (19)
C344—C352	1.46 (3)	Zn47—I413	2.519 (18)
N307—C319	1.32 (3)	Zn57—I514	2.48 (5)
N307—C323	1.33 (3)	Zn57—I513	2.45 (5)
N307—Zn42	2.06 (2)	C4B—C5B	1.388 (19)
N306—C318	1.33 (3)	C4B—C3B	1.39 (2)
N306—C314	1.35 (4)	C4B—C7B	1.50 (2)
N306—Zn42	2.08 (2)	C5B—C6B	1.385 (19)
C368—H368	0.9500	C5B—C13B	1.507 (19)
C368—C369	1.32 (3)	C2B—H2B	0.9500
C321—C324	1.43 (3)	C2B—C3B	1.39 (2)
C321—C322	1.42 (3)	C2B—C1B	1.39 (2)
C321—C320	1.46 (3)	C6B—H6B	0.9500
C326—C334	1.49 (3)	C6B—C1B	1.389 (19)
C349—H349	0.9500	C3B—H3B	0.9500
C349—C348	1.34 (3)	C1B—H1B	0.9500
C349—C345	1.37 (3)	C7B—C12B	1.389 (19)
C348—H348	0.9500	C7B—C8B	1.386 (19)
C345—C346	1.35 (3)	C10B—H10B	0.9500
C381—C385	1.39 (4)	C10B—C9B	1.387 (19)
C381—C382	1.40 (4)	C10B—C11B	1.388 (19)
N331—C395	1.37 (3)	C13B—H13C	0.9900
N331—C391	1.29 (3)	C13B—H13D	0.9900
N331—Zn38	2.06 (2)	C13B—O1B	1.43 (2)
N331—Zn58	2.45 (9)	C9B—H9B	0.9500
N313—C337	1.31 (4)	C9B—C8B	1.387 (19)
N313—C341	1.23 (4)	C12B—C11B	1.388 (19)
N313—Zn44	2.04 (3)	C12B—O3B	1.37 (2)
C355—H355	0.9500	C11B—H11B	0.9500
C355—C356	1.40 (3)	O1B—H1BA	0.8400
N329—C384	1.32 (3)	O3B—C15B	1.43 (2)
N329—C383	1.27 (5)	O2B—C8B	1.37 (2)
N329—Zn49^vii	1.84 (5)	O2B—C14B	1.43 (2)
C399—C397	1.47 (3)	C802—H80A	0.9900
C399—C403	1.35 (3)	C802—H80B	0.9900
C399—C400	1.38 (3)	C802—C803	1.540 (13)
N304—C308	1.31 (3)	C802—C801	1.541 (13)
N304—C307	1.36 (4)	C803—H80C	0.9900
C363—C361	1.45 (3)	C803—H80D	0.9900
C363—C367	1.36 (3)	C803—C804	1.541 (13)
C354—H354	0.9500	C804—H80E	0.9900
C354—C353	1.38 (3)	C804—H80F	0.9900
C327—C325	1.46 (3)	C804—C805	1.543 (13)
C327—C328	1.34 (3)	C805—H80G	0.9900
C327—C331	1.39 (3)	C805—H80H	0.9900
C375—C378	1.49 (4)	C805—C806	1.538 (13)
C375—C376	1.37 (4)	C806—H80I	0.9900
C375—C374	1.30 (4)	C806—H80J	0.9900
C353—H353	0.9500	C806—C801	1.541 (13)
C353—C352	1.32 (3)	C801—H80K	0.9900
N303—C306	1.33 (3)	C801—H80L	0.9900
N303—C307	1.29 (4)	C824—H82A	0.9900
C332—H332	0.9500	C824—H82B	0.9900
C332—C333	1.43 (3)	C824—C819	1.538 (13)
C393—C392	1.38 (3)	C824—C823	1.536 (13)
C393—C394	1.41 (3)	C819—H81A	0.9900
C393—C396	1.45 (3)	C819—H81B	0.9900
C308—C316	1.47 (3)	C819—C820	1.540 (13)
C406—C398	1.50 (3)	C820—H82C	0.9900
C406—C405	1.37 (3)	C820—H82D	0.9900
C406—C407	1.37 (3)	C820—C821	1.538 (13)
C303—C306	1.51 (4)	C821—H82E	0.9900
C303—C304	1.42 (4)	C821—H82F	0.9900
C303—C302	1.36 (4)	C821—C822	1.534 (13)
O3A—C12A	1.37 (3)	C822—H82G	0.9900
O3A—C15A	1.44 (3)	C822—H82H	0.9900
C390—H390	0.9500	C822—C823	1.536 (13)
C390—C389	1.37 (3)	C823—H82I	0.9900
C389—H389	0.9500	C823—H82J	0.9900
C372—H372	0.9500	C15B—H15D	0.9799
C372—C371	1.40 (3)	C15B—H15E	0.9800
C342—C339	1.56 (4)	C15B—H15F	0.9800
C371—H371	0.9500	C818—H81C	0.9900
C316—C317	1.32 (4)	C818—H81D	0.9900
C316—C315	1.41 (3)	C818—C817	1.535 (13)
C404—H404	0.9500	C818—C813	1.538 (13)
C404—C405	1.39 (3)	C817—H81E	0.9900
C395—H395	0.9500	C817—H81F	0.9900
C395—C394	1.30 (3)	C817—C816	1.539 (13)
C392—H392	0.9500	C816—H81G	0.9900
C392—C391	1.39 (3)	C816—H81H	0.9900
C387—H387	0.9500	C816—C815	1.541 (13)
C387—C386	1.37 (4)	C815—H81I	0.9900
C394—H394	0.9500	C815—H81J	0.9900
N305—C312	1.30 (4)	C815—C814	1.543 (13)
N305—C311	1.37 (5)	C814—H81K	0.9900
N305—Zn43^viii	2.13 (4)	C814—H81L	0.9900
N305—Zn53^viii	2.43 (6)	C814—C813	1.537 (13)
C369—H369	0.9500	C813—H81M	0.9900
C384—H384	0.9500	C813—H81N	0.9900
C384—C385	1.35 (3)	C810—H81O	0.9900
O2A—C8A	1.37 (3)	C810—H81P	0.9900
O2A—C14A	1.44 (3)	C810—C811	1.536 (13)
C367—H367	0.9500	C810—C809	1.533 (13)
C367—C366	1.36 (3)	C811—H81Q	0.9900
C356—H356	0.9500	C811—H81R	0.9900
C319—H319	0.9500	C811—C812	1.536 (13)
C319—C320	1.36 (4)	C812—H81S	0.9900
C403—H403	0.9500	C812—H81T	0.9900
C403—C402	1.41 (3)	C812—C807	1.538 (13)
C328—H328	0.9500	C807—H80M	0.9900
C328—C329	1.41 (3)	C807—H80N	0.9900
C352—C351	1.42 (3)	C807—C808	1.536 (13)
C402—H402	0.9500	C808—H80O	0.9900
C385—H385	0.9500	C808—H80P	0.9900
C313—H313	0.9500	C808—C809	1.533 (13)
C313—C309	1.39 (4)	C809—H80Q	0.9900
C313—C312	1.38 (4)	C809—H80R	0.9900
C322—H322	0.9500	C14B—H14D	0.9799
C322—C323	1.37 (3)	C14B—H14E	0.9801
C386—H386	0.9500	C14B—H14F	0.9800
I312—Zn36—I311	126.7 (6)	C399—C400—H400	120.5
N317^i—Zn36—I312	109.5 (8)	C401—C400—C399	119 (2)
N317^i—Zn36—I311	106.0 (8)	C401—C400—H400	120.5
N317^i—Zn36—N323	100.1 (9)	N312—C336—H336	117.6
N323—Zn36—I312	107.0 (8)	N312—C336—C335	125 (3)
N323—Zn36—I311	104.4 (8)	C335—C336—H336	117.6
I318—Zn39—I317	126.97 (15)	N311—C330—H330	119.2
N336—Zn39—I318	105.5 (7)	N311—C330—C331	122 (2)
N336—Zn39—I317	108.8 (7)	C331—C330—H330	119.2
N336—Zn39—N329^ii	97.4 (8)	N319—C359—C358	124 (2)
N329^ii—Zn39—I318	109.0 (7)	N319—C359—H359	117.8
N329^ii—Zn39—I317	105.3 (7)	C358—C359—H359	117.8
I415—Zn48—I416	123.9 (5)	N306—C318—H318	119.4
N330—Zn48—I415	107.9 (8)	N306—C318—C317	121 (3)
N330—Zn48—I416	104.8 (8)	C317—C318—H318	119.4
N330—Zn48—N331	101.1 (9)	C334—C335—H335	120.8
N331—Zn48—I415	110.1 (8)	C336—C335—C334	118 (2)
N331—Zn48—I416	106.5 (9)	C336—C335—H335	120.8
I313—Zn37—I314	120.39 (17)	C316—C317—C318	121 (3)
N324—Zn37—I314	105.8 (6)	C316—C317—H317	119.3
N324—Zn37—I313	111.2 (6)	C318—C317—H317	119.3
N325—Zn37—I314	104.4 (7)	C327—C331—C330	116 (2)
N325—Zn37—I313	111.4 (8)	C327—C331—H331	122.0
N325—Zn37—N324	101.8 (9)	C330—C331—H331	122.0
I304—Zn32—I303	125.5 (5)	C6A—C1A—H1AA	119.6
N307—Zn32—I303	109.2 (8)	C2A—C1A—H1AA	119.6
N307—Zn32—I304	107.0 (8)	C2A—C1A—C6A	120.7 (15)
N307—Zn32—N306	101.0 (9)	O3A—C12A—C7A	115.1 (19)
N306—Zn32—I303	103.7 (8)	O3A—C12A—C11A	125 (2)
N306—Zn32—I304	107.8 (8)	C11A—C12A—C7A	120.4 (19)
I302—Zn31—I301	121.18 (17)	N304—C307—C309	115 (3)
N335^iii—Zn31—I301	111.2 (6)	N303—C307—N304	127 (3)
N335^iii—Zn31—I302	106.3 (6)	N303—C307—C309	118 (3)
N335^iii—Zn31—N301	100.9 (9)	C381—C382—H382	120.7
N301—Zn31—I301	107.5 (6)	C381—C382—C383	119 (3)
N301—Zn31—I302	107.8 (6)	C383—C382—H382	120.7
I305—Zn33—I306	127.5 (5)	C332—C333—H333	120.7
N311—Zn33—I305	105.4 (9)	C334—C333—C332	119 (3)
N311—Zn33—I306	108.6 (8)	C334—C333—H333	120.7
N305^iv—Zn33—I305	108.8 (11)	C321—C320—H320	120.6
N305^iv—Zn33—I306	104.7 (10)	C319—C320—C321	119 (3)
N305^iv—Zn33—N311	98.1 (9)	C319—C320—H320	120.6
I307—Zn34—I308	121.2 (3)	C5A—C6A—H6A	119.7
N312—Zn34—I307	111.0 (7)	C1A—C6A—C5A	120.6 (15)
N312—Zn34—I308	106.9 (7)	C1A—C6A—H6A	119.7
N313—Zn34—I307	103.1 (7)	N305—C312—C313	118 (4)
N313—Zn34—I308	112.7 (8)	N305—C312—H312	121.0
N313—Zn34—N312	100.0 (9)	C313—C312—H312	121.0
C379—N327—C378	116 (2)	N325—C377—C376	131 (3)
C368—N324—Zn37	119.3 (16)	N325—C377—H377	114.6
C368—N324—Zn47	133.2 (17)	C376—C377—H377	114.6
C368—N324—Zn57	147 (2)	N301—C301—H301	118.2
C372—N324—Zn37	121.8 (14)	N301—C301—C302	124 (3)
C372—N324—C368	118.9 (19)	C302—C301—H301	118.2
C372—N324—Zn47	107.9 (15)	N329—C383—C382	122 (3)
C372—N324—Zn57	93.1 (17)	N329—C383—H383	118.9
C342—N315—C343	113.4 (19)	N329—C383—Zn49^vii	51.3 (19)
C404—N336—Zn39	121.9 (14)	C382—C383—H383	118.9
C404—N336—Zn49	123.1 (19)	C382—C383—Zn49^vii	174 (4)
C408—N336—Zn39	119.8 (15)	C339—C340—H340	121.4
C408—N336—C404	116.7 (19)	C339—C340—C341	117 (3)
C408—N336—Zn49	119.7 (19)	C341—C340—H340	121.4
C396—N333—C397	118.8 (17)	N318—C350—H350	117.9
C362—N322—C361	113.8 (16)	N318—C350—C351	124 (3)
Zn36^v—N317—Zn46^v	2.9 (5)	C351—C350—H350	117.9
Zn36^v—N317—Zn56^v	7 (4)	C406—C407—C408	116 (2)
C348—N317—Zn36^v	122 (2)	C406—C407—H407	122.0
C348—N317—Zn46^v	124 (2)	C408—C407—H407	122.0
C348—N317—Zn56^v	129 (4)	C303—C304—H304	119.8
C347—N317—Zn36^v	119.3 (16)	C303—C304—C305	120 (3)
C347—N317—C348	119 (2)	C305—C304—H304	119.8
C347—N317—Zn46^v	116.5 (16)	O2A—C8A—C7A	115.4 (19)
C347—N317—Zn56^v	112 (4)	O2A—C8A—C9A	124 (2)
Zn46^v—N317—Zn56^v	4 (4)	C7A—C8A—C9A	120.7 (19)
C365—N323—Zn36	122.8 (15)	C12A—C11A—H11A	119.5
C365—N323—C366	116.0 (18)	C10A—C11A—C12A	121 (2)
C365—N323—Zn46	120.4 (15)	C10A—C11A—H11A	119.5
C365—N323—Zn56	114 (4)	N306—C314—H314	119.4
C366—N323—Zn36	121.0 (15)	N306—C314—C315	121 (3)
C366—N323—Zn46	123.5 (15)	C315—C314—H314	119.4
C366—N323—Zn56	130 (4)	C309—C310—H310	119.2
C360—N320—C362	113.7 (15)	C309—C310—C311	122 (4)
C378—N326—C380	116 (2)	C311—C310—H310	119.2
C354—N318—C350	118 (2)	N313—C337—H337	119.8
C354—N318—Zn35	123 (2)	N313—C337—C338	120 (3)
C350—N318—Zn35	119.1 (17)	C338—C337—H337	119.8
C380—N328—C379	113 (2)	C339—C338—C337	122 (3)
Zn31^vi—N335—Zn41^vi	20.1 (6)	C339—C338—H338	119.2
C402—N335—Zn31^vi	116.9 (17)	C337—C338—H338	119.2
C402—N335—C401	119 (2)	N301—C305—C304	117 (3)
C402—N335—Zn41^vi	135.9 (19)	N301—C305—H305	121.6
C401—N335—Zn31^vi	124.4 (16)	C304—C305—H305	121.6
C401—N335—Zn41^vi	105.0 (16)	C3A—C2A—H2A	120.7
C361—N321—C360	115.8 (16)	C1A—C2A—C3A	118.7 (15)
C343—N316—C344	111 (2)	C1A—C2A—H2A	120.7
C398—N332—C396	114 (2)	C352—C351—H351	122.2
C325—N310—C326	109.9 (17)	C350—C351—C352	116 (3)
C342—N314—C344	114 (2)	C350—C351—H351	122.2
C373—N325—Zn37	121.1 (18)	C316—C315—H315	120.2
C373—N325—Zn47	135 (2)	C314—C315—C316	120 (3)
C373—N325—Zn57	146 (2)	C314—C315—H315	120.2
C377—N325—Zn37	131 (2)	N305—C311—C310	116 (3)
C377—N325—C373	107 (3)	N305—C311—H311	121.9
C377—N325—Zn47	118 (2)	N305—C311—Zn53^viii	69 (2)
C377—N325—Zn57	106 (2)	C310—C311—H311	121.9
C329—N311—Zn33	121.4 (16)	C310—C311—Zn53^viii	173 (4)
C329—N311—Zn43	118.3 (17)	C303—C302—C301	118 (3)
C329—N311—Zn53	103 (2)	C303—C302—H302	120.9
C330—N311—Zn33	115.1 (17)	C301—C302—H302	120.9
C330—N311—C329	123 (2)	C8A—C9A—H9A	119.6
C330—N311—Zn43	118.5 (18)	C10A—C9A—C8A	120.8 (19)
C330—N311—Zn53	126 (2)	C10A—C9A—H9A	119.6
C325—N309—C324	116.1 (19)	O2A—C14A—H14A	109.5
C355—N319—C359	115.7 (18)	O2A—C14A—H14B	109.5
C355—N319—Zn35	125.6 (15)	O2A—C14A—H14C	109.5
C359—N319—Zn35	118.2 (15)	H14A—C14A—H14B	109.5
C356—C357—C360	117.8 (18)	H14A—C14A—H14C	109.5
C356—C357—C358	119.4 (19)	H14B—C14A—H14C	109.5
C358—C357—C360	122.8 (18)	C11A—C10A—C9A	119 (2)
N315—C343—N316	126.4 (19)	C11A—C10A—H10A	120.7
N315—C343—C345	117.3 (18)	C9A—C10A—H10A	120.7
N316—C343—C345	116 (2)	N313—C341—C340	121 (3)
C390—N330—Zn48	128 (2)	N313—C341—H341	119.5
C390—N330—C386	115 (2)	C340—C341—H341	119.5
C390—N330—Zn38	124 (2)	O3A—C15A—H15A	109.5
C390—N330—Zn58	103 (3)	O3A—C15A—H15B	109.5
C386—N330—Zn48	117.4 (15)	O3A—C15A—H15C	109.5
C386—N330—Zn38	121.2 (15)	H15A—C15A—H15B	109.5
C386—N330—Zn58	142 (3)	H15A—C15A—H15C	109.5
C306—N302—C308	113 (2)	H15B—C15A—H15C	109.5
C301—N301—Zn31	120 (2)	C5A—C13A—H13A	109.0
C301—N301—Zn41	105 (2)	C5A—C13A—H13B	109.0
C305—N301—Zn31	115 (2)	O1A—C13A—C5A	112.9 (17)
C305—N301—C301	124 (3)	O1A—C13A—H13A	109.0
C305—N301—Zn41	131 (3)	O1A—C13A—H13B	109.0
C389—C388—C380	118 (2)	H13A—C13A—H13B	107.8
C387—C388—C380	123 (3)	N330—Zn38—N331	101.5 (9)
C387—C388—C389	119 (2)	N330—Zn38—I315	110.8 (8)
C332—N312—Zn34	123.4 (17)	N330—Zn38—I316	108.1 (8)
C332—N312—Zn44	111.5 (17)	N331—Zn38—I315	102.1 (7)
C336—N312—Zn34	117.0 (19)	N331—Zn38—I316	106.5 (9)
C336—N312—C332	120 (2)	I315—Zn38—I316	124.9 (5)
C336—N312—Zn44	129 (2)	N318—Zn35—N319	101.9 (7)
C371—C370—C362	120.7 (17)	N318—Zn35—I309	106.6 (7)
C369—C370—C362	121.0 (18)	N318—Zn35—I310	108.0 (7)
C369—C370—C371	118.3 (18)	N319—Zn35—I309	107.3 (6)
C398—N334—C397	112 (2)	N319—Zn35—I310	106.7 (7)
C324—N308—C326	112.5 (19)	I309—Zn35—I310	124.23 (16)
N327—C379—N328	127 (2)	N307—Zn42—N306	101.2 (9)
N327—C379—C381	119 (2)	N307—Zn42—I403	105.5 (8)
N328—C379—C381	113 (3)	N307—Zn42—I404	107.3 (9)
N323—C365—H365	119.2	N306—Zn42—I403	107.6 (9)
N323—C365—C364	122 (2)	N306—Zn42—I404	108.9 (9)
C364—C365—H365	119.2	I404—Zn42—I403	123.9 (6)
N320—C360—N321	125.6 (16)	N330—Zn58—I515	101 (4)
N320—C360—C357	116.4 (16)	N331—Zn58—N330	81 (4)
N321—C360—C357	117.8 (16)	N331—Zn58—I515	86 (3)
C365—C364—H364	119.3	I516—Zn58—N330	130 (5)
C363—C364—C365	121.3 (18)	I516—Zn58—N331	109 (4)
C363—C364—H364	119.3	I516—Zn58—I515	128 (5)
N316—C344—C352	115 (2)	N312—Zn44—I407	115.9 (9)
N314—C344—N316	127 (2)	N312—Zn44—I408	99.1 (9)
N314—C344—C352	118 (2)	N313—Zn44—N312	101.4 (10)
C319—N307—Zn32	120.7 (18)	N313—Zn44—I407	111.3 (10)
C319—N307—C323	116 (2)	N313—Zn44—I408	102.1 (10)
C319—N307—Zn42	123.9 (18)	I407—Zn44—I408	123.9 (7)
C323—N307—Zn32	123.2 (17)	N311—Zn43—N305^iv	98.4 (11)
C323—N307—Zn42	119.7 (17)	N311—Zn43—I405	107.7 (11)
C318—N306—Zn32	126 (2)	N311—Zn43—I406	101.9 (10)
C318—N306—C314	119 (3)	N305^iv—Zn43—I405	107.6 (12)
C318—N306—Zn42	122 (2)	N305^iv—Zn43—I406	109.1 (13)
C314—N306—Zn32	115.5 (18)	I405—Zn43—I406	128.1 (10)
C314—N306—Zn42	119.3 (18)	N311—Zn53—N305^iv	84.6 (16)
N324—C368—H368	118.7	N311—Zn53—C311^iv	97.8 (19)
C369—C368—N324	123 (2)	N311—Zn53—I505	120 (2)
C369—C368—H368	118.7	N311—Zn53—I506	89.7 (16)
C324—C321—C320	124 (2)	N305^iv—Zn53—C311^iv	31.8 (12)
C322—C321—C324	122 (2)	N305^iv—Zn53—I505	137 (2)
C322—C321—C320	114 (2)	N305^iv—Zn53—I506	84.2 (16)
N310—C326—C334	111.8 (19)	C311^iv—Zn53—I506	113 (2)
N308—C326—N310	129 (2)	I505—Zn53—I506	127 (2)
N308—C326—C334	119 (2)	N336—Zn49—C383^ii	102 (2)
C348—C349—H349	117.9	N336—Zn49—I418	89.9 (17)
C348—C349—C345	124 (2)	N336—Zn49—I417	114 (2)
C345—C349—H349	117.9	N329^ii—Zn49—N336	96 (2)
N317—C348—H348	120.5	N329^ii—Zn49—C383^ii	32.5 (13)
C349—C348—N317	119 (3)	N329^ii—Zn49—I418	89 (2)
C349—C348—H348	120.5	N329^ii—Zn49—I417	125 (2)
C349—C345—C343	122.0 (19)	C383^ii—Zn49—I418	121 (2)
C346—C345—C343	122 (2)	C383^ii—Zn49—I417	94.8 (19)
C346—C345—C349	116 (2)	I418—Zn49—I417	132 (2)
C385—C381—C379	124 (2)	N335^iii—Zn41—I401	120.6 (12)
C385—C381—C382	117 (2)	N335^iii—Zn41—I402	94.1 (11)
C382—C381—C379	118 (3)	N301—Zn41—N335^iii	100.2 (13)
C395—N331—Zn48	122.5 (16)	N301—Zn41—I401	121.6 (13)
C395—N331—Zn38	125.4 (16)	N301—Zn41—I402	94.8 (10)
C395—N331—Zn58	134 (3)	I401—Zn41—I402	119.5 (11)
C391—N331—Zn48	123.1 (15)	N317^i—Zn46—N323	99.1 (8)
C391—N331—C395	114 (2)	N317^i—Zn46—I411	110.1 (9)
C391—N331—Zn38	120.2 (15)	N317^i—Zn46—I412	109.3 (9)
C391—N331—Zn58	107 (3)	N323—Zn46—I411	110.4 (8)
C337—N313—Zn34	125 (2)	N323—Zn46—I412	103.6 (9)
C337—N313—Zn44	115 (2)	I412—Zn46—I411	121.9 (6)
C341—N313—Zn34	113 (2)	N317^i—Zn56—I511	107 (6)
C341—N313—C337	122 (3)	N317^i—Zn56—I512	105 (5)
C341—N313—Zn44	123 (2)	N323—Zn56—N317^i	93 (4)
N319—C355—H355	116.6	N323—Zn56—I511	108 (5)
N319—C355—C356	127 (2)	N323—Zn56—I512	91 (5)
C356—C355—H355	116.6	I512—Zn56—I511	142 (6)
C384—N329—Zn39^vii	123 (2)	N324—Zn47—I414	103.5 (12)
C384—N329—Zn49^vii	146 (3)	N324—Zn47—I413	107.5 (12)
C383—N329—Zn39^vii	118.2 (19)	N325—Zn47—N324	101.4 (12)
C383—N329—C384	117 (3)	N325—Zn47—I414	112.6 (14)
C383—N329—Zn49^vii	96 (2)	N325—Zn47—I413	116.8 (13)
C403—C399—C397	119.0 (19)	I413—Zn47—I414	113.2 (11)
C403—C399—C400	117 (2)	N324—Zn57—N325	85.7 (16)
C400—C399—C397	124 (2)	N324—Zn57—I514	119.7 (15)
C308—N304—C307	112 (3)	N324—Zn57—I513	95.1 (16)
N333—C397—N334	123.2 (19)	N325—Zn57—I514	136.8 (17)
N333—C397—C399	120.6 (18)	N325—Zn57—I513	81.1 (14)
N334—C397—C399	115.8 (18)	I513—Zn57—I514	125.6 (18)
C364—C363—C361	121.8 (19)	C5B—C4B—C7B	115 (7)
C364—C363—C367	117.7 (19)	C3B—C4B—C5B	121 (3)
C367—C363—C361	120.5 (19)	C3B—C4B—C7B	125 (7)
N322—C362—N320	126.4 (18)	C4B—C5B—C13B	119 (3)
N322—C362—C370	117.2 (17)	C6B—C5B—C4B	120 (3)
N320—C362—C370	116.5 (17)	C6B—C5B—C13B	121 (3)
N318—C354—H354	118.7	C3B—C2B—H2B	119.8
N318—C354—C353	123 (3)	C3B—C2B—C1B	120 (4)
C353—C354—H354	118.7	C1B—C2B—H2B	119.8
C328—C327—C325	123 (2)	C5B—C6B—H6B	120.2
C328—C327—C331	119 (2)	C5B—C6B—C1B	120 (3)
C331—C327—C325	117.9 (18)	C1B—C6B—H6B	120.2
C376—C375—C378	123 (3)	C4B—C3B—C2B	119 (4)
C374—C375—C378	124 (2)	C4B—C3B—H3B	120.4
C374—C375—C376	113 (3)	C2B—C3B—H3B	120.4
N326—C380—C388	117 (2)	C2B—C1B—C6B	120 (3)
N328—C380—N326	123 (2)	C2B—C1B—H1B	119.9
N328—C380—C388	120 (3)	C6B—C1B—H1B	119.9
C354—C353—H353	119.1	C12B—C7B—C4B	122 (10)
C352—C353—C354	122 (2)	C8B—C7B—C4B	118 (10)
C352—C353—H353	119.1	C8B—C7B—C12B	120 (2)
C307—N303—C306	115 (2)	C9B—C10B—H10B	120.1
N312—C332—H332	119.0	C9B—C10B—C11B	120 (3)
N312—C332—C333	122 (2)	C11B—C10B—H10B	120.1
C333—C332—H332	119.0	C5B—C13B—H13C	109.6
C392—C393—C394	114.2 (19)	C5B—C13B—H13D	109.6
C392—C393—C396	121 (2)	H13C—C13B—H13D	108.1
C394—C393—C396	124.4 (19)	O1B—C13B—C5B	110 (3)
N302—C308—C316	115 (2)	O1B—C13B—H13C	109.6
N304—C308—N302	127 (2)	O1B—C13B—H13D	109.6
N304—C308—C316	117 (3)	C10B—C9B—H9B	120.2
C405—C406—C398	120.1 (19)	C8B—C9B—C10B	120 (3)
C405—C406—C407	120.1 (18)	C8B—C9B—H9B	120.2
C407—C406—C398	120 (2)	C11B—C12B—C7B	120 (3)
C304—C303—C306	121 (3)	O3B—C12B—C7B	116 (9)
C302—C303—C306	122 (3)	O3B—C12B—C11B	124 (9)
C302—C303—C304	116 (3)	C10B—C11B—H11B	119.7
C12A—O3A—C15A	116 (2)	C12B—C11B—C10B	121 (3)
N330—C390—H390	116.8	C12B—C11B—H11B	119.7
N330—C390—C389	126 (3)	C13B—O1B—H1BA	109.5
C389—C390—H390	116.8	C12B—O3B—C15B	117 (4)
C388—C389—C390	117 (3)	C8B—O2B—C14B	117 (4)
C388—C389—H389	121.3	C7B—C8B—C9B	121 (3)
C390—C389—H389	121.3	O2B—C8B—C7B	113 (9)
N324—C372—H372	118.5	O2B—C8B—C9B	127 (9)
N324—C372—C371	123 (2)	H80A—C802—H80B	108.0
C371—C372—H372	118.5	C803—C802—H80A	109.4
N315—C342—C339	115 (2)	C803—C802—H80B	109.4
N314—C342—N315	127 (3)	C803—C802—C801	111 (2)
N314—C342—C339	118 (2)	C801—C802—H80A	109.4
N302—C306—N303	126 (3)	C801—C802—H80B	109.4
N302—C306—C303	118 (3)	C802—C803—H80C	109.6
N303—C306—C303	116 (3)	C802—C803—H80D	109.6
N327—C378—N326	125 (3)	C802—C803—C804	110.5 (19)
N327—C378—C375	118 (2)	H80C—C803—H80D	108.1
N326—C378—C375	116 (2)	C804—C803—H80C	109.6
C370—C371—H371	121.9	C804—C803—H80D	109.6
C372—C371—C370	116 (2)	C803—C804—H80E	109.5
C372—C371—H371	121.9	C803—C804—H80F	109.5
N322—C361—C363	117.5 (17)	C803—C804—C805	110.6 (19)
N321—C361—N322	124.5 (17)	H80E—C804—H80F	108.1
N321—C361—C363	117.9 (18)	C805—C804—H80E	109.5
C317—C316—C308	122 (2)	C805—C804—H80F	109.5
C317—C316—C315	117 (3)	C804—C805—H80G	109.5
C315—C316—C308	120 (3)	C804—C805—H80H	109.5
N336—C404—H404	118.5	H80G—C805—H80H	108.1
N336—C404—C405	123 (2)	C806—C805—C804	110.8 (19)
C405—C404—H404	118.5	C806—C805—H80G	109.5
N331—C395—H395	118.1	C806—C805—H80H	109.5
C394—C395—N331	124 (2)	C805—C806—H80I	109.7
C394—C395—H395	118.1	C805—C806—H80J	109.7
N332—C398—N334	127.7 (19)	C805—C806—C801	109.9 (19)
N332—C398—C406	120 (2)	H80I—C806—H80J	108.2
N334—C398—C406	112 (2)	C801—C806—H80I	109.7
N309—C324—C321	116 (2)	C801—C806—H80J	109.7
N308—C324—N309	125 (2)	C802—C801—C806	110.7 (19)
N308—C324—C321	119 (2)	C802—C801—H80K	109.5
N310—C325—C327	113.6 (17)	C802—C801—H80L	109.5
N309—C325—N310	128 (2)	C806—C801—H80K	109.5
N309—C325—C327	118.5 (17)	C806—C801—H80L	109.5
C393—C392—H392	120.4	H80K—C801—H80L	108.1
C393—C392—C391	119 (2)	H82A—C824—H82B	108.0
C391—C392—H392	120.4	C819—C824—H82A	109.3
C388—C387—H387	121.1	C819—C824—H82B	109.3
C388—C387—C386	118 (3)	C823—C824—H82A	109.3
C386—C387—H387	121.1	C823—C824—H82B	109.3
C393—C394—H394	118.9	C823—C824—C819	112 (2)
C395—C394—C393	122 (2)	C824—C819—H81A	109.5
C395—C394—H394	118.9	C824—C819—H81B	109.5
Zn33^viii—N305—Zn43^viii	6.3 (6)	C824—C819—C820	110.6 (19)
Zn33^viii—N305—Zn53^viii	37.5 (12)	H81A—C819—H81B	108.1
C312—N305—Zn33^viii	117 (3)	C820—C819—H81A	109.5
C312—N305—C311	125 (3)	C820—C819—H81B	109.5
C312—N305—Zn43^viii	124 (3)	C819—C820—H82C	109.4
C312—N305—Zn53^viii	155 (3)	C819—C820—H82D	109.4
C311—N305—Zn33^viii	117 (2)	H82C—C820—H82D	108.0
C311—N305—Zn43^viii	111 (2)	C821—C820—C819	111.1 (19)
C311—N305—Zn53^viii	79 (2)	C821—C820—H82C	109.4
C370—C369—H369	119.5	C821—C820—H82D	109.4
C368—C369—C370	121 (2)	C820—C821—H82E	109.3
C368—C369—H369	119.5	C820—C821—H82F	109.3
N329—C384—H384	116.3	H82E—C821—H82F	107.9
N329—C384—C385	127 (3)	C822—C821—C820	111.7 (19)
C385—C384—H384	116.3	C822—C821—H82E	109.3
C8A—O2A—C14A	116 (2)	C822—C821—H82F	109.3
C363—C367—H367	120.3	C821—C822—H82G	109.2
C363—C367—C366	119 (2)	C821—C822—H82H	109.2
C366—C367—H367	120.3	C821—C822—C823	112.2 (19)
C357—C356—C355	116 (2)	H82G—C822—H82H	107.9
C357—C356—H356	122.1	C823—C822—H82G	109.2
C355—C356—H356	122.1	C823—C822—H82H	109.2
N307—C319—H319	117.0	C824—C823—H82I	109.1
N307—C319—C320	126 (3)	C824—C823—H82J	109.1
C320—C319—H319	117.0	C822—C823—C824	112.4 (19)
C399—C403—H403	119.6	C822—C823—H82I	109.1
C399—C403—C402	121 (2)	C822—C823—H82J	109.1
C402—C403—H403	119.6	H82I—C823—H82J	107.9
C327—C328—H328	118.7	O3B—C15B—H15D	109.5
C327—C328—C329	123 (2)	O3B—C15B—H15E	109.5
C329—C328—H328	118.7	O3B—C15B—H15F	109.5
C353—C352—C344	124 (2)	H15D—C15B—H15E	109.5
C353—C352—C351	118 (2)	H15D—C15B—H15F	109.5
C351—C352—C344	118 (3)	H15E—C15B—H15F	109.5
N333—C396—N332	124 (2)	H81C—C818—H81D	107.9
N333—C396—C393	122.0 (18)	C817—C818—H81C	109.2
N332—C396—C393	114.1 (19)	C817—C818—H81D	109.2
N335—C402—C403	121 (2)	C817—C818—C813	112 (2)
N335—C402—H402	119.5	C813—C818—H81C	109.2
C403—C402—H402	119.5	C813—C818—H81D	109.2
C381—C385—H385	121.7	C818—C817—H81E	109.3
C384—C385—C381	117 (3)	C818—C817—H81F	109.3
C384—C385—H385	121.7	C818—C817—C816	111.8 (19)
C309—C313—H313	117.8	H81E—C817—H81F	107.9
C312—C313—H313	117.8	C816—C817—H81E	109.3
C312—C313—C309	124 (3)	C816—C817—H81F	109.3
C321—C322—H322	120.3	C817—C816—H81G	109.5
C323—C322—C321	119 (2)	C817—C816—H81H	109.5
C323—C322—H322	120.3	C817—C816—C815	110.5 (19)
N330—C386—C387	125 (2)	H81G—C816—H81H	108.1
N330—C386—H386	117.7	C815—C816—H81G	109.5
C387—C386—H386	117.7	C815—C816—H81H	109.5
C335—C334—C326	121 (2)	C816—C815—H81I	109.8
C333—C334—C326	123 (2)	C816—C815—H81J	109.8
C333—C334—C335	116 (2)	C816—C815—C814	109.6 (19)
N335—C401—H401	118.6	H81I—C815—H81J	108.2
N335—C401—C400	123 (2)	C814—C815—H81I	109.8
C400—C401—H401	118.6	C814—C815—H81J	109.8
N325—C373—H373	118.9	C815—C814—H81K	109.5
C374—C373—N325	122 (2)	C815—C814—H81L	109.5
C374—C373—H373	118.9	H81K—C814—H81L	108.1
C340—C339—C342	119 (2)	C813—C814—C815	110.8 (19)
C338—C339—C342	122 (2)	C813—C814—H81K	109.5
C338—C339—C340	118 (3)	C813—C814—H81L	109.5
C345—C346—H346	119.7	C818—C813—H81M	109.3
C345—C346—C347	121 (3)	C818—C813—H81N	109.3
C347—C346—H346	119.7	C814—C813—C818	111.4 (19)
C375—C376—H376	118.5	C814—C813—H81M	109.3
C375—C376—C377	123 (3)	C814—C813—H81N	109.3
C377—C376—H376	118.5	H81M—C813—H81N	108.0
C4A—C5A—C13A	119.7 (17)	H81O—C810—H81P	107.8
C6A—C5A—C4A	119.1 (14)	C811—C810—H81O	109.1
C6A—C5A—C13A	121.2 (17)	C811—C810—H81P	109.1
C375—C374—C373	123 (3)	C809—C810—H81O	109.1
C375—C374—H374	118.7	C809—C810—H81P	109.1
C373—C374—H374	118.7	C809—C810—C811	113 (2)
C313—C309—C307	123 (3)	C810—C811—H81Q	109.2
C313—C309—C310	115 (3)	C810—C811—H81R	109.2
C310—C309—C307	122 (3)	H81Q—C811—H81R	107.9
C406—C405—C404	118 (2)	C812—C811—C810	112 (2)
C406—C405—H405	121.1	C812—C811—H81Q	109.2
C404—C405—H405	121.1	C812—C811—H81R	109.2
C12A—C7A—C4A	121 (2)	C811—C812—H81S	109.2
C8A—C7A—C4A	120 (2)	C811—C812—H81T	109.2
C8A—C7A—C12A	118.3 (18)	C811—C812—C807	111.8 (19)
C357—C358—H358	121.0	H81S—C812—H81T	107.9
C357—C358—C359	118 (2)	C807—C812—H81S	109.2
C359—C358—H358	121.0	C807—C812—H81T	109.2
N331—C391—C392	125.5 (19)	C812—C807—H80M	109.3
N331—C391—H391	117.3	C812—C807—H80N	109.3
C392—C391—H391	117.3	H80M—C807—H80N	108.0
N311—C329—C328	117 (2)	C808—C807—C812	112 (2)
N311—C329—H329	121.3	C808—C807—H80M	109.3
C328—C329—H329	121.3	C808—C807—H80N	109.3
C5A—C4A—C7A	120.5 (19)	C807—C808—H80O	109.1
C3A—C4A—C5A	119.9 (15)	C807—C808—H80P	109.1
C3A—C4A—C7A	119.6 (18)	H80O—C808—H80P	107.8
N307—C323—C322	125 (2)	C809—C808—C807	113 (2)
N307—C323—H323	117.3	C809—C808—H80O	109.1
C322—C323—H323	117.3	C809—C808—H80P	109.1
C4A—C3A—H3A	119.5	C810—C809—H80Q	108.8
C4A—C3A—C2A	120.9 (15)	C810—C809—H80R	108.8
C2A—C3A—H3A	119.5	C808—C809—C810	114 (2)
N336—C408—H408	117.0	C808—C809—H80Q	108.8
N336—C408—C407	126 (2)	C808—C809—H80R	108.8
C407—C408—H408	117.0	H80Q—C809—H80R	107.7
N317—C347—C346	121 (3)	O2B—C14B—H14D	109.5
N317—C347—H347	119.5	O2B—C14B—H14E	109.5
C346—C347—H347	119.5	O2B—C14B—H14F	109.5
N323—C366—H366	118.2	H14D—C14B—H14E	109.5
C367—C366—N323	124 (2)	H14D—C14B—H14F	109.5
C367—C366—H366	118.2	H14E—C14B—H14F	109.5
C13A—O1A—H1A	109.5
I314—Zn37—N325—C373	−126.8 (17)	C328—C327—C325—N310	−177 (3)
I314—Zn37—N325—C377	63 (3)	C328—C327—C325—N309	0 (4)
I313—Zn37—N325—C373	4.6 (19)	C328—C327—C331—C330	−1 (5)
I313—Zn37—N325—C377	−165 (3)	C396—N333—C397—N334	−1 (4)
Zn36^v—N317—C348—C349	−174.0 (16)	C396—N333—C397—C399	−174 (3)
Zn36^v—N317—C347—C346	177.1 (19)	C396—N332—C398—N334	4 (4)
Zn36—N323—C365—C364	−172 (2)	C396—N332—C398—C406	178 (2)
Zn36—N323—C366—C367	176 (2)	C396—C393—C392—C391	−179 (3)
Zn39—N336—C404—C405	−171 (2)	C396—C393—C394—C395	178 (3)
Zn39—N336—C408—C407	169 (3)	C402—N335—C401—C400	0 (5)
Zn39^vii—N329—C384—C385	−173 (2)	C385—C381—C382—C383	4 (4)
Zn39^vii—N329—C383—C382	174 (2)	C313—C309—C307—N304	−5 (4)
Zn48—N330—C390—C389	−173.2 (19)	C313—C309—C307—N303	167 (3)
Zn48—N330—C386—C387	173 (2)	C313—C309—C310—C311	−5 (5)
Zn48—N331—C395—C394	170 (3)	C322—C321—C324—N309	−178 (2)
Zn48—N331—C391—C392	−171 (3)	C322—C321—C324—N308	4 (4)
Zn37—N324—C368—C369	178 (3)	C322—C321—C320—C319	−7 (4)
Zn37—N324—C372—C371	−179 (2)	C386—N330—C390—C389	7 (4)
Zn37—N325—C373—C374	178 (2)	C401—N335—C402—C403	−2 (5)
Zn37—N325—C377—C376	179 (3)	C373—N325—C377—C376	8 (5)
Zn32—N307—C319—C320	174 (3)	C373—N325—Zn47—N324	111 (2)
Zn32—N307—C323—C322	−174 (3)	C373—N325—Zn47—I414	−139 (2)
Zn32—N306—C318—C317	180 (2)	C373—N325—Zn47—I413	−5 (3)
Zn32—N306—C314—C315	−176 (4)	C339—C340—C341—N313	4 (7)
Zn31^vi—N335—C402—C403	177 (2)	C376—C375—C378—N327	−163 (3)
Zn31^vi—N335—C401—C400	−180 (3)	C376—C375—C378—N326	28 (4)
Zn31—N301—C301—C302	171 (3)	C376—C375—C374—C373	0 (4)
Zn31—N301—C305—C304	−177 (3)	C5A—C4A—C3A—C2A	4 (5)
Zn33—N311—C329—C328	−169 (2)	C374—C375—C378—N327	15 (4)
Zn33—N311—C330—C331	169 (3)	C374—C375—C378—N326	−154 (3)
Zn33^viii—N305—C312—C313	−174.7 (19)	C374—C375—C376—C377	−3 (5)
Zn33^viii—N305—C311—C310	172 (3)	C309—C313—C312—N305	3 (4)
Zn34—N312—C332—C333	177 (2)	C309—C310—C311—N305	2 (6)
Zn34—N312—C336—C335	−179 (100)	C405—C406—C398—N332	14 (4)
Zn34—N313—C337—C338	175 (4)	C405—C406—C398—N334	−171 (3)
Zn34—N313—C341—C340	−175 (4)	C405—C406—C407—C408	−2 (5)
N327—C379—C381—C385	180 (2)	C7A—C4A—C3A—C2A	−175 (3)
N327—C379—C381—C382	−5 (3)	C7A—C12A—C11A—C10A	0 (3)
N324—Zn37—N325—C373	123.3 (17)	C7A—C8A—C9A—C10A	−1 (3)
N324—Zn37—N325—C377	−46 (3)	C358—C357—C360—N320	5 (4)
N324—C368—C369—C370	3 (5)	C358—C357—C360—N321	−171 (3)
N324—C372—C371—C370	−1 (5)	C358—C357—C356—C355	−2 (4)
N315—C343—C345—C349	167.9 (19)	C391—N331—C395—C394	−11 (5)
N315—C343—C345—C346	−16 (3)	C329—N311—C330—C331	−4 (6)
N315—C342—C339—C340	−167 (3)	C4A—C5A—C6A—C1A	0 (5)
N315—C342—C339—C338	23 (4)	C4A—C5A—C13A—O1A	−160 (3)
N336—C404—C405—C406	4 (5)	C4A—C7A—C12A—O3A	3 (3)
N336—C408—C407—C406	0 (6)	C4A—C7A—C12A—C11A	−178 (3)
N323—C365—C364—C363	−5 (5)	C4A—C7A—C8A—O2A	−2 (3)
N318—C354—C353—C352	−3 (4)	C4A—C7A—C8A—C9A	178 (3)
N318—C350—C351—C352	−4 (6)	C4A—C3A—C2A—C1A	−4 (5)
N328—C379—C381—C385	3 (3)	C323—N307—C319—C320	−2 (5)
N328—C379—C381—C382	178 (2)	C408—N336—C404—C405	−6 (5)
N335—C401—C400—C399	3 (5)	C347—N317—C348—C349	5 (3)
N316—C343—C345—C349	−10 (3)	C366—N323—C365—C364	2 (4)
N316—C343—C345—C346	167 (2)	C400—C399—C397—N333	5 (5)
N316—C344—C352—C353	−25 (3)	C400—C399—C397—N334	−168 (3)
N316—C344—C352—C351	152 (3)	C400—C399—C403—C402	0 (5)
N310—C326—C334—C335	15 (4)	C336—N312—C332—C333	−3 (5)
N310—C326—C334—C333	−173 (3)	C330—N311—C329—C328	4 (5)
N314—C344—C352—C353	159 (2)	C359—N319—C355—C356	2 (5)
N314—C344—C352—C351	−25 (4)	C318—N306—C314—C315	0 (7)
N314—C342—C339—C340	8 (4)	C335—C334—C333—C332	−10 (5)
N314—C342—C339—C338	−162 (3)	C317—C316—C315—C314	6 (6)
N325—C373—C374—C375	7 (4)	C331—C327—C325—N310	3 (4)
N311—C330—C331—C327	2 (6)	C331—C327—C325—N309	−180 (3)
N319—C355—C356—C357	0 (5)	C331—C327—C328—C329	2 (5)
C357—C358—C359—N319	0 (5)	C12A—C7A—C4A—C5A	−74 (4)
C343—N315—C342—N314	3 (3)	C12A—C7A—C4A—C3A	105 (3)
C343—N315—C342—C339	178.0 (16)	C12A—C7A—C8A—O2A	−179 (3)
C343—N316—C344—N314	1 (3)	C12A—C7A—C8A—C9A	1 (3)
C343—N316—C344—C352	−175.8 (19)	C12A—C11A—C10A—C9A	0 (3)
C343—C345—C346—C347	−171 (2)	C307—N304—C308—N302	8 (4)
N330—C390—C389—C388	0 (4)	C307—N304—C308—C316	−177 (2)
N302—C308—C316—C317	164 (3)	C307—N303—C306—N302	5 (4)
N302—C308—C316—C315	−17 (4)	C307—N303—C306—C303	−174 (2)
N301—C301—C302—C303	3 (7)	C307—C309—C310—C311	−176 (3)
C388—C387—C386—N330	0 (4)	C382—C381—C385—C384	−3 (4)
N312—C332—C333—C334	8 (5)	C333—C334—C335—C336	7 (5)
N312—C336—C335—C334	−3 (6)	C320—C321—C324—N309	−3 (4)
N308—C326—C334—C335	−175 (3)	C320—C321—C324—N308	179 (3)
N308—C326—C334—C333	−3 (5)	C320—C321—C322—C323	7 (4)
C379—N327—C378—N326	−7 (3)	C6A—C5A—C4A—C7A	177 (3)
C379—N327—C378—C375	−175 (2)	C6A—C5A—C4A—C3A	−2 (5)
C379—N328—C380—N326	1 (3)	C6A—C5A—C13A—O1A	23 (5)
C379—N328—C380—C388	−174.5 (17)	C6A—C1A—C2A—C3A	2 (5)
C379—C381—C385—C384	172 (2)	C312—N305—C311—C310	4 (5)
C379—C381—C382—C383	−172 (2)	C312—N305—C311—Zn53^viii	−171 (3)
C365—N323—C366—C367	1 (5)	C312—C313—C309—C307	173 (3)
C365—C364—C363—C361	−177 (3)	C312—C313—C309—C310	3 (5)
C365—C364—C363—C367	5 (4)	C377—N325—C373—C374	−10 (3)
C360—N320—C362—N322	6 (4)	C377—N325—Zn47—N324	−70 (2)
C360—N320—C362—C370	−172 (2)	C377—N325—Zn47—I414	40 (2)
C360—N321—C361—N322	1 (4)	C377—N325—Zn47—I413	174 (2)
C360—N321—C361—C363	177 (2)	C301—N301—C305—C304	−8 (6)
C360—C357—C356—C355	177 (2)	C383—N329—C384—C385	−5 (4)
C360—C357—C358—C359	−177 (3)	C340—C339—C338—C337	7 (6)
C364—C363—C361—N322	176 (3)	C350—N318—C354—C353	0 (4)
C364—C363—C361—N321	−1 (4)	C407—C406—C398—N332	−170 (3)
C364—C363—C367—C366	−2 (5)	C407—C406—C398—N334	5 (4)
C344—N316—C343—N315	−2 (3)	C407—C406—C405—C404	0 (5)
C344—N316—C343—C345	175.6 (17)	C304—C303—C306—N302	13 (5)
C344—N314—C342—N315	−4 (3)	C304—C303—C306—N303	−168 (3)
C344—N314—C342—C339	−178.9 (19)	C304—C303—C302—C301	−2 (6)
C344—C352—C351—C350	−176 (3)	C8A—C7A—C4A—C5A	109 (3)
N307—C319—C320—C321	5 (5)	C8A—C7A—C4A—C3A	−72 (3)
N306—C318—C317—C316	−4 (5)	C8A—C7A—C12A—O3A	179 (3)
N306—C314—C315—C316	−5 (8)	C8A—C7A—C12A—C11A	−1 (3)
C368—N324—C372—C371	1 (5)	C8A—C9A—C10A—C11A	0.8 (19)
C321—C322—C323—N307	−4 (5)	C314—N306—C318—C317	4 (5)
C326—N310—C325—N309	4 (4)	C310—C309—C307—N304	165 (3)
C326—N310—C325—C327	−179 (2)	C310—C309—C307—N303	−23 (4)
C326—N308—C324—N309	2 (4)	C337—N313—C341—C340	−3 (7)
C326—N308—C324—C321	−179 (2)	C338—C339—C340—C341	−6 (6)
C326—C334—C335—C336	180 (3)	C305—N301—C301—C302	3 (6)
C326—C334—C333—C332	178 (3)	C2A—C1A—C6A—C5A	−1 (5)
C349—C345—C346—C347	5 (4)	C315—C316—C317—C318	−1 (4)
C348—N317—C347—C346	−2 (4)	C311—N305—C312—C313	−6 (4)
C348—C349—C345—C343	174 (2)	C302—C303—C306—N302	−168 (4)
C348—C349—C345—C346	−2 (3)	C302—C303—C306—N303	11 (5)
C345—C349—C348—N317	−3 (3)	C302—C303—C304—C305	−3 (6)
C345—C346—C347—N317	−3 (4)	C14A—O2A—C8A—C7A	−176 (3)
C381—C382—C383—N329	−5 (5)	C14A—O2A—C8A—C9A	4 (4)
N331—C395—C394—C393	9 (5)	C341—N313—C337—C338	5 (8)
N313—C337—C338—C339	−7 (8)	C15A—O3A—C12A—C7A	−178 (3)
C355—N319—C359—C358	−2 (5)	C15A—O3A—C12A—C11A	2 (5)
N329—C384—C385—C381	4 (4)	C13A—C5A—C4A—C7A	0 (4)
C399—C403—C402—N335	3 (5)	C13A—C5A—C4A—C3A	−179 (3)
N304—C308—C316—C317	−12 (4)	C13A—C5A—C6A—C1A	177 (3)
N304—C308—C316—C315	167 (3)	Zn38—N330—C390—C389	−173.0 (19)
C397—N333—C396—N332	4 (5)	Zn38—N330—C386—C387	172.8 (19)
C397—N333—C396—C393	−175 (3)	Zn38—N331—C395—C394	167 (3)
C397—N334—C398—N332	−2 (4)	Zn38—N331—C391—C392	−168 (3)
C397—N334—C398—C406	−176 (2)	Zn35—N318—C354—C353	−177.5 (16)
C397—C399—C403—C402	180 (3)	Zn35—N318—C350—C351	−179 (3)
C397—C399—C400—C401	178 (3)	Zn35—N319—C355—C356	174 (2)
C363—C367—C366—N323	−1 (5)	Zn35—N319—C359—C358	−174 (3)
C362—N322—C361—N321	0 (4)	Zn42—N307—C319—C320	171 (3)
C362—N322—C361—C363	−177 (2)	Zn42—N307—C323—C322	−172 (3)
C362—N320—C360—N321	−5 (4)	Zn42—N306—C318—C317	−178 (2)
C362—N320—C360—C357	−180 (2)	Zn42—N306—C314—C315	−177 (4)
C362—C370—C371—C372	−176 (3)	Zn58—N330—C390—C389	−179 (3)
C362—C370—C369—C368	175 (3)	Zn58—N330—C386—C387	−178 (4)
C354—N318—C350—C351	4 (5)	Zn58—N331—C395—C394	140 (4)
C354—C353—C352—C344	179 (2)	Zn58—N331—C391—C392	−148 (4)
C354—C353—C352—C351	2 (4)	Zn44—N312—C332—C333	176 (3)
C327—C328—C329—N311	−3 (5)	Zn44—N312—C336—C335	−178 (3)
C375—C376—C377—N325	−2 (6)	Zn44—N313—C337—C338	−176 (4)
C380—N326—C378—N327	5 (3)	Zn44—N313—C341—C340	177 (3)
C380—N326—C378—C375	173.7 (18)	Zn43—N311—C329—C328	−175 (2)
C380—N328—C379—N327	−3 (3)	Zn43—N311—C330—C331	175 (3)
C380—N328—C379—C381	173.5 (17)	Zn43^viii—N305—C312—C313	−174.5 (19)
C380—C388—C389—C390	−180 (2)	Zn43^viii—N305—C311—C310	173 (3)
C380—C388—C387—C386	179 (2)	Zn53—N311—C329—C328	155 (3)
C353—C352—C351—C350	1 (5)	Zn53—N311—C330—C331	−148 (3)
C332—N312—C336—C335	1 (6)	Zn53^viii—N305—C312—C313	−166 (4)
C393—C392—C391—N331	−7 (5)	Zn53^viii—N305—C311—C310	175 (4)
C308—N302—C306—N303	−1 (4)	Zn49—N336—C404—C405	165 (3)
C308—N302—C306—C303	178 (2)	Zn49—N336—C408—C407	−167 (3)
C308—N304—C307—N303	−2 (4)	Zn49^vii—N329—C384—C385	−177 (4)
C308—N304—C307—C309	170 (2)	Zn49^vii—N329—C383—C382	−179 (3)
C308—C316—C317—C318	178 (3)	Zn41^vi—N335—C402—C403	−175 (2)
C308—C316—C315—C314	−173 (4)	Zn41^vi—N335—C401—C400	174 (3)
C303—C304—C305—N301	9 (6)	Zn41—N301—C301—C302	−174 (4)
O3A—C12A—C11A—C10A	−180 (3)	Zn41—N301—C305—C304	168 (3)
C390—N330—C386—C387	−7 (4)	Zn46^v—N317—C348—C349	−174.8 (16)
C389—C388—C380—N326	−177.4 (19)	Zn46^v—N317—C347—C346	177.9 (19)
C389—C388—C380—N328	−2 (3)	Zn46—N323—C365—C364	−174 (2)
C389—C388—C387—C386	7 (3)	Zn46—N323—C366—C367	178 (2)
C372—N324—C368—C369	−2 (5)	Zn56^v—N317—C348—C349	−176.3 (17)
C342—N315—C343—N316	0 (3)	Zn56^v—N317—C347—C346	179 (2)
C342—N315—C343—C345	−177.3 (16)	Zn56—N323—C365—C364	−176 (5)
C342—N314—C344—N316	2 (3)	Zn56—N323—C366—C367	178 (6)
C342—N314—C344—C352	178 (2)	Zn47—N324—C368—C369	−180 (3)
C342—C339—C340—C341	−176 (3)	Zn47—N324—C372—C371	179 (100)
C342—C339—C338—C337	178 (4)	Zn47—N325—C373—C374	169 (2)
C306—N302—C308—N304	−6 (4)	Zn47—N325—C377—C376	−171 (3)
C306—N302—C308—C316	178 (2)	Zn57—N324—C368—C369	−165 (3)
C306—N303—C307—N304	−4 (4)	Zn57—N324—C372—C371	171 (3)
C306—N303—C307—C309	−175 (2)	Zn57—N325—C373—C374	155 (3)
C306—C303—C304—C305	175 (3)	Zn57—N325—C377—C376	−163 (3)
C306—C303—C302—C301	179 (4)	C4B—C5B—C6B—C1B	0 (3)
C378—N327—C379—N328	5 (3)	C4B—C5B—C13B—O1B	−155 (12)
C378—N327—C379—C381	−170.6 (19)	C4B—C7B—C12B—C11B	−170 (9)
C378—N326—C380—N328	−2 (3)	C4B—C7B—C12B—O3B	10 (9)
C378—N326—C380—C388	173.3 (18)	C4B—C7B—C8B—C9B	170 (8)
C378—C375—C376—C377	175 (3)	C4B—C7B—C8B—O2B	−9 (9)
C378—C375—C374—C373	−178 (2)	C5B—C4B—C3B—C2B	0 (3)
C371—C370—C362—N322	13 (4)	C5B—C4B—C7B—C12B	−83 (10)
C371—C370—C362—N320	−169 (2)	C5B—C4B—C7B—C8B	106 (8)
C371—C370—C369—C368	−3 (4)	C5B—C6B—C1B—C2B	0 (4)
C361—N322—C362—N320	−4 (4)	C6B—C5B—C13B—O1B	24 (20)
C361—N322—C362—C370	175 (2)	C3B—C4B—C5B—C6B	0 (2)
C361—N321—C360—N320	2 (4)	C3B—C4B—C5B—C13B	179 (14)
C361—N321—C360—C357	177 (2)	C3B—C4B—C7B—C12B	99 (11)
C361—C363—C367—C366	180 (3)	C3B—C4B—C7B—C8B	−72 (11)
C404—N336—C408—C407	4 (6)	C3B—C2B—C1B—C6B	0 (4)
C395—N331—C391—C392	10 (5)	C1B—C2B—C3B—C4B	0 (3)
C398—N332—C396—N333	−6 (4)	C7B—C4B—C5B—C6B	−178 (13)
C398—N332—C396—C393	174 (2)	C7B—C4B—C5B—C13B	1 (15)
C398—N334—C397—N333	0 (4)	C7B—C4B—C3B—C2B	178 (14)
C398—N334—C397—C399	173 (2)	C7B—C12B—C11B—C10B	−1 (4)
C398—C406—C405—C404	176 (3)	C7B—C12B—O3B—C15B	168 (13)
C398—C406—C407—C408	−178 (3)	C10B—C9B—C8B—C7B	0 (3)
C324—N309—C325—N310	−3 (4)	C10B—C9B—C8B—O2B	180 (4)
C324—N309—C325—C327	180 (2)	C13B—C5B—C6B—C1B	−179 (15)
C324—N308—C326—N310	−1 (4)	C9B—C10B—C11B—C12B	1 (3)
C324—N308—C326—C334	−169 (2)	C12B—C7B—C8B—C9B	0 (3)
C324—C321—C322—C323	−178 (3)	C12B—C7B—C8B—O2B	180 (3)
C324—C321—C320—C319	177 (3)	C11B—C10B—C9B—C8B	0 (2)
C325—N310—C326—N308	−2 (4)	C11B—C12B—O3B—C15B	−13 (14)
C325—N310—C326—C334	167 (2)	O3B—C12B—C11B—C10B	180 (4)
C325—N309—C324—N308	−1 (4)	C8B—C7B—C12B—C11B	1 (4)
C325—N309—C324—C321	−179 (2)	C8B—C7B—C12B—O3B	180 (4)
C325—C327—C328—C329	−178 (3)	C802—C803—C804—C805	56 (4)
C325—C327—C331—C330	179 (3)	C803—C802—C801—C806	57 (5)
C392—C393—C394—C395	−5 (5)	C803—C804—C805—C806	−58 (4)
C392—C393—C396—N333	1 (5)	C804—C805—C806—C801	58 (4)
C392—C393—C396—N332	−178 (3)	C805—C806—C801—C802	−58 (4)
C387—C388—C380—N326	10 (3)	C801—C802—C803—C804	−56 (5)
C387—C388—C380—N328	−174 (2)	C824—C819—C820—C821	57 (4)
C387—C388—C389—C390	−8 (3)	C819—C824—C823—C822	53 (5)
C394—C393—C392—C391	4 (5)	C819—C820—C821—C822	−56 (4)
C394—C393—C396—N333	179 (3)	C820—C821—C822—C823	53 (5)
C394—C393—C396—N332	0 (4)	C821—C822—C823—C824	−52 (5)
C369—C370—C362—N322	−165 (3)	C823—C824—C819—C820	−56 (5)
C369—C370—C362—N320	14 (4)	C818—C817—C816—C815	56 (4)
C369—C370—C371—C372	2 (4)	C817—C818—C813—C814	53 (5)
C384—N329—C383—C382	5 (4)	C817—C816—C815—C814	−59 (4)
C384—N329—C383—Zn49^vii	−176 (3)	C816—C815—C814—C813	59 (4)
O2A—C8A—C9A—C10A	179 (3)	C815—C814—C813—C818	−56 (4)
C367—C363—C361—N322	−5 (4)	C813—C818—C817—C816	−53 (5)
C367—C363—C361—N321	178 (3)	C810—C811—C812—C807	−55 (5)
C356—C357—C360—N320	−175 (2)	C811—C810—C809—C808	−49 (6)
C356—C357—C360—N321	10 (3)	C811—C812—C807—C808	55 (5)
C356—C357—C358—C359	2 (4)	C812—C807—C808—C809	−52 (5)
C319—N307—C323—C322	1 (5)	C807—C808—C809—C810	50 (6)
C403—C399—C397—N333	−175 (3)	C809—C810—C811—C812	51 (6)
C403—C399—C397—N334	12 (4)	C14B—O2B—C8B—C7B	149 (14)
C403—C399—C400—C401	−2 (5)	C14B—O2B—C8B—C9B	−31 (14)

Symmetry codes: (i) x, −y+1, z−1/2; (ii) x, −y+2, z−1/2; (iii) x+1/2, y−3/2, z+1; (iv) x, −y, z−1/2; (v) x, −y+1, z+1/2; (vi) x−1/2, y+3/2, z−1; (vii) x, −y+2, z+1/2; (viii) x, −y, z+1/2.

catena-[bis(mu-2,4,6-tri(pyridin-4-yl)-1,3,5-triazine)-hexaiodo-tri-zinc (4_1_48a)

Crystal data

C36H24I6N12Zn3	F(000) = 5856
Mr = 1582.18	Dx = 1.370 Mg m^−3
Monoclinic, C2/c	Cu Kα radiation, λ = 1.54184 Å
a = 34.4506 (11) Å	Cell parameters from 8081 reflections
b = 15.0594 (4) Å	θ = 2.6–72.8°
c = 30.1018 (14) Å	µ = 20.26 mm^−1
β = 100.834 (4)°	T = 100 K
V = 15338.6 (10) Å^3	Block, colourless
Z = 8	0.28 × 0.14 × 0.06 mm

Data collection

Rigaku 007HF equipped with Varimax confocal mirrors and a UG2 goniometer and HyPix 6000HE detector diffractometer	13694 independent reflections
Radiation source: Rotating anode, Rigaku 007 HF	9962 reflections with I > 2σ(I)
Varimax focusing mirrors monochromator	Rint = 0.037
Detector resolution: 10 pixels mm^-1	θmax = 68.3°, θmin = 2.6°
profile data from ω–scans	h = −41→41
Absorption correction: analytical CrysAlisPro 1.171.41.89a (Rigaku Oxford Diffraction, 2020) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.	k = −18→11
Tmin = 0.093, Tmax = 0.398	l = −36→32
40957 measured reflections

Refinement

Refinement on F^2	Primary atom site location: dual
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.059	H-atom parameters constrained
wR(F^2) = 0.193	w = 1/[σ^2(Fo^2) + (0.1279P)^2] where P = (Fo^2 + 2Fc^2)/3
S = 1.07	(Δ/σ)max < 0.001
13694 reflections	Δρmax = 0.70 e Å^−3
622 parameters	Δρmin = −0.82 e Å^−3
21 restraints

Special details

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 (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
I304	0.61605 (5)	0.26103 (9)	0.55594 (8)	0.0842 (3)	0.7754
I303	0.52488 (3)	0.34798 (11)	0.63653 (4)	0.0874 (3)	0.7754
I302	0.88522 (14)	0.26043 (19)	0.92118 (19)	0.217 (3)	0.4845
I306	0.62449 (8)	0.84321 (16)	0.19179 (9)	0.1097 (5)	0.4502
I301	0.84581 (19)	0.4308 (6)	1.0254 (2)	0.244 (4)	0.4845
Zn32	0.57971 (8)	0.37635 (17)	0.59372 (10)	0.0680 (8)	0.7754
I305	0.73029 (7)	0.76606 (14)	0.29124 (9)	0.1113 (6)	0.4502
Zn30	0.8694 (4)	0.4115 (7)	0.9513 (3)	0.127 (4)	0.4845
Zn33	0.66949 (13)	0.8619 (4)	0.26761 (16)	0.0868 (9)	0.4502
N302	0.71913 (12)	0.5517 (2)	0.77513 (18)	0.0760 (13)
N309	0.51772 (14)	0.7681 (3)	0.47414 (16)	0.0754 (12)
N308	0.56982 (15)	0.7227 (3)	0.43903 (19)	0.0794 (14)
N304	0.68151 (14)	0.6790 (3)	0.7502 (2)	0.0838 (15)
N310	0.53501 (15)	0.8569 (3)	0.4163 (2)	0.0831 (15)
N303	0.73308 (14)	0.6883 (3)	0.8145 (2)	0.0826 (14)
N307	0.56242 (14)	0.4773 (3)	0.54758 (18)	0.0762 (12)
N306	0.62077 (13)	0.4490 (3)	0.63909 (18)	0.0757 (12)
N311	0.41673 (18)	1.0123 (4)	0.4536 (3)	0.1014 (19)
C321	0.54982 (16)	0.6283 (4)	0.4950 (2)	0.0726 (14)
N301	0.82664 (15)	0.4713 (3)	0.9040 (2)	0.106 (2)
C326	0.48037 (17)	0.9019 (4)	0.4498 (3)	0.0822 (18)
C303	0.76879 (16)	0.5562 (4)	0.8422 (2)	0.0847 (18)
C316	0.66710 (14)	0.5423 (3)	0.7092 (2)	0.0698 (14)
C308	0.69055 (15)	0.5936 (3)	0.7474 (2)	0.0732 (15)
N305	0.6859 (2)	1.0035 (3)	0.7786 (3)	0.112 (2)
C320	0.52590 (16)	0.6102 (4)	0.5262 (2)	0.0765 (16)
H320	0.505130	0.649279	0.530048	0.092*
C323	0.54505 (17)	0.7125 (4)	0.4675 (2)	0.0750 (15)
C307	0.70498 (17)	0.7243 (4)	0.7829 (3)	0.0828 (17)
C306	0.73863 (15)	0.6015 (3)	0.8087 (2)	0.0746 (15)
C319	0.53317 (16)	0.5344 (4)	0.5513 (2)	0.0747 (14)
H319	0.516705	0.521308	0.572423	0.090*
C324	0.51303 (17)	0.8394 (4)	0.4465 (2)	0.0764 (16)
C314	0.64979 (18)	0.4098 (4)	0.6682 (2)	0.0865 (18)
H314	0.654446	0.348370	0.664434	0.104*
C315	0.67318 (17)	0.4537 (4)	0.7032 (2)	0.0870 (18)
H315	0.693404	0.422854	0.723137	0.104*
C325	0.56364 (18)	0.7968 (4)	0.4141 (2)	0.0810 (16)
C333	0.5898 (2)	0.8133 (4)	0.3816 (2)	0.0877 (18)
N312	0.6399 (2)	0.8440 (4)	0.3222 (3)	0.113 (2)
C328	0.43212 (19)	0.9626 (4)	0.4895 (3)	0.094 (2)
H328	0.421302	0.964844	0.516277	0.113*
C309	0.69837 (18)	0.8218 (4)	0.7833 (3)	0.0875 (18)
C327	0.46450 (19)	0.9071 (4)	0.4871 (3)	0.092 (2)
H327	0.475459	0.872223	0.512721	0.110*
C5	0.5838 (2)	0.4937 (5)	0.5160 (3)	0.101 (2)
H5	0.603354	0.451625	0.511752	0.121*
C304	0.7758 (2)	0.4678 (4)	0.8396 (3)	0.112 (3)
H304	0.760463	0.433720	0.816074	0.134*
C302	0.79203 (19)	0.6019 (4)	0.8772 (3)	0.095 (2)
H302	0.788882	0.664059	0.880515	0.114*
C322	0.5791 (2)	0.5695 (5)	0.4886 (3)	0.101 (2)
H322	0.595249	0.579988	0.466787	0.121*
C301	0.8200 (2)	0.5553 (4)	0.9073 (3)	0.107 (3)
H301	0.835188	0.586949	0.931870	0.129*
C334	0.5811 (3)	0.8751 (6)	0.3479 (4)	0.116 (3)
H334	0.556867	0.907016	0.343875	0.139*
C329	0.4317 (3)	1.0036 (7)	0.4170 (4)	0.141 (4)
H329	0.419254	1.035683	0.391015	0.169*
C305	0.8041 (2)	0.4281 (4)	0.8698 (4)	0.146 (5)
H305	0.808247	0.366224	0.866723	0.175*
C317	0.6395 (2)	0.5837 (4)	0.6777 (3)	0.125 (3)
H317	0.635760	0.646090	0.679249	0.150*
C310	0.7217 (2)	0.8770 (4)	0.8123 (4)	0.124 (3)
H310	0.742875	0.854634	0.834294	0.149*
C311	0.7135 (3)	0.9687 (6)	0.8087 (5)	0.149 (5)
H311	0.729232	1.007365	0.829614	0.179*
C330	0.4639 (3)	0.9520 (7)	0.4128 (4)	0.136 (4)
H330	0.474282	0.951155	0.385646	0.163*
C332	0.6238 (3)	0.7676 (5)	0.3850 (4)	0.120 (3)
H332	0.630846	0.723992	0.407891	0.144*
C318	0.6172 (2)	0.5358 (4)	0.6439 (3)	0.118 (3)
H318	0.597977	0.566398	0.622522	0.142*
C335	0.6072 (4)	0.8903 (6)	0.3204 (5)	0.140 (4)
H335	0.601700	0.936608	0.298680	0.168*
C331	0.6485 (3)	0.7852 (6)	0.3544 (4)	0.126 (3)
H331	0.672598	0.753203	0.357087	0.151*
C312	0.6649 (4)	0.9503 (5)	0.7517 (4)	0.151 (4)
H312	0.644102	0.975332	0.730047	0.182*
C313	0.6693 (3)	0.8609 (5)	0.7509 (3)	0.123 (3)
H313	0.652864	0.825745	0.728681	0.148*
I402	0.88146 (9)	0.26138 (19)	0.9182 (2)	0.172 (2)	0.4554
Zn41	0.8660 (4)	0.4056 (6)	0.9551 (3)	0.114 (3)	0.4554
I401	0.84266 (17)	0.4370 (3)	1.02848 (18)	0.1530 (19)	0.4554
I405	0.74594 (8)	0.78179 (14)	0.31706 (13)	0.1957 (14)	0.5168
Zn43	0.68263 (16)	0.8591 (3)	0.28260 (19)	0.1385 (18)	0.5168
I406	0.64305 (12)	0.82621 (17)	0.20314 (11)	0.2107 (16)	0.5168
I505	0.7621 (4)	0.8065 (11)	0.3546 (4)	0.080*	0.0329
I506	0.6789 (4)	0.7936 (9)	0.2298 (5)	0.080*	0.0329
Zn53	0.6986 (9)	0.862 (2)	0.3111 (10)	0.080*	0.0329
I502	0.8972 (4)	0.2657 (8)	0.8922 (3)	0.080*	0.06
I501	0.8537 (4)	0.4014 (7)	1.0087 (4)	0.080*	0.06
Zn51	0.8775 (8)	0.3996 (18)	0.9324 (7)	0.080*	0.06
I404	0.6270 (2)	0.2787 (4)	0.5541 (4)	0.102 (2)	0.1768
Zn42	0.5830 (4)	0.3770 (6)	0.5915 (4)	0.103 (8)	0.1768
I403	0.5240 (4)	0.3461 (8)	0.6277 (4)	0.209 (6)	0.1768
I504	0.6041 (3)	0.2601 (7)	0.5781 (4)	0.080*	0.0478
I503	0.5149 (7)	0.3726 (12)	0.6400 (7)	0.080*	0.0478
Zn52	0.5679 (9)	0.3868 (18)	0.6088 (9)	0.080*	0.0478

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
I304	0.0882 (6)	0.0447 (7)	0.1120 (5)	0.0043 (4)	−0.0010 (5)	−0.0018 (6)
I303	0.0803 (5)	0.0864 (6)	0.0885 (5)	−0.0169 (4)	−0.0020 (4)	−0.0077 (4)
I302	0.210 (4)	0.0507 (12)	0.298 (5)	0.0173 (12)	−0.189 (4)	−0.0137 (16)
I306	0.1496 (12)	0.0586 (6)	0.1099 (9)	−0.0125 (7)	−0.0036 (8)	−0.0069 (6)
I301	0.100 (3)	0.385 (7)	0.216 (5)	−0.064 (3)	−0.048 (3)	0.197 (5)
Zn32	0.0636 (9)	0.0556 (15)	0.0750 (13)	−0.0015 (8)	−0.0117 (9)	0.0012 (9)
I305	0.1131 (11)	0.0496 (7)	0.1722 (15)	0.0150 (6)	0.0293 (9)	0.0230 (7)
Zn30	0.085 (4)	0.090 (4)	0.173 (6)	−0.039 (3)	−0.065 (4)	0.068 (4)
Zn33	0.0929 (14)	0.0414 (13)	0.119 (2)	−0.0030 (10)	0.0015 (13)	0.0059 (12)
N302	0.064 (2)	0.0338 (18)	0.112 (3)	−0.0079 (17)	−0.028 (2)	0.004 (2)
N309	0.080 (3)	0.049 (2)	0.082 (3)	0.009 (2)	−0.025 (2)	0.000 (2)
N308	0.083 (3)	0.053 (2)	0.088 (3)	0.006 (2)	−0.020 (3)	0.002 (2)
N304	0.078 (3)	0.036 (2)	0.118 (4)	−0.0029 (19)	−0.030 (3)	0.002 (2)
N310	0.081 (3)	0.055 (3)	0.096 (3)	−0.003 (2)	−0.029 (3)	0.012 (2)
N303	0.076 (3)	0.041 (2)	0.114 (4)	−0.0074 (19)	−0.024 (2)	−0.006 (2)
N307	0.076 (3)	0.067 (3)	0.078 (3)	0.007 (2)	−0.006 (2)	−0.001 (2)
N306	0.069 (2)	0.043 (2)	0.100 (3)	−0.0012 (18)	−0.023 (2)	0.008 (2)
N311	0.085 (3)	0.072 (3)	0.126 (5)	0.017 (3)	−0.035 (3)	−0.010 (3)
C321	0.066 (3)	0.053 (3)	0.087 (3)	0.006 (2)	−0.017 (3)	0.006 (2)
N301	0.080 (3)	0.053 (3)	0.155 (5)	−0.018 (2)	−0.054 (3)	0.026 (3)
C326	0.072 (3)	0.051 (3)	0.105 (5)	0.002 (2)	−0.031 (3)	0.001 (3)
C303	0.068 (3)	0.049 (3)	0.117 (5)	−0.014 (2)	−0.033 (3)	0.008 (3)
C316	0.058 (2)	0.038 (2)	0.100 (4)	−0.0074 (19)	−0.020 (2)	−0.002 (2)
C308	0.063 (3)	0.033 (2)	0.109 (4)	−0.0029 (19)	−0.020 (3)	0.001 (2)
N305	0.123 (5)	0.041 (3)	0.172 (7)	0.011 (3)	0.030 (5)	0.014 (3)
C320	0.068 (3)	0.055 (3)	0.093 (4)	0.003 (2)	−0.018 (3)	−0.003 (3)
C323	0.074 (3)	0.061 (3)	0.079 (3)	0.005 (3)	−0.012 (3)	0.007 (3)
C307	0.070 (3)	0.045 (3)	0.120 (5)	−0.004 (2)	−0.017 (3)	0.003 (3)
C306	0.066 (3)	0.041 (2)	0.104 (4)	−0.005 (2)	−0.015 (3)	0.002 (2)
C319	0.064 (3)	0.066 (3)	0.084 (3)	0.006 (2)	−0.011 (2)	0.003 (3)
C324	0.067 (3)	0.056 (3)	0.092 (4)	−0.006 (2)	−0.023 (3)	−0.002 (3)
C314	0.091 (4)	0.044 (3)	0.103 (4)	0.003 (3)	−0.035 (3)	−0.003 (3)
C315	0.079 (3)	0.050 (3)	0.112 (4)	0.013 (2)	−0.034 (3)	0.000 (3)
C325	0.084 (3)	0.062 (3)	0.087 (4)	0.001 (3)	−0.012 (3)	0.006 (3)
C333	0.096 (4)	0.063 (3)	0.092 (4)	−0.002 (3)	−0.011 (3)	−0.001 (3)
N312	0.145 (6)	0.051 (3)	0.149 (6)	−0.004 (3)	0.038 (5)	0.007 (3)
C328	0.080 (3)	0.059 (3)	0.126 (5)	0.007 (3)	−0.028 (3)	−0.004 (3)
C309	0.080 (3)	0.045 (3)	0.128 (5)	0.005 (3)	−0.005 (3)	−0.004 (3)
C327	0.081 (3)	0.070 (4)	0.105 (5)	0.017 (3)	−0.029 (3)	−0.001 (3)
C5	0.110 (5)	0.071 (4)	0.114 (5)	0.040 (4)	0.003 (4)	0.018 (4)
C304	0.093 (4)	0.048 (3)	0.158 (7)	−0.010 (3)	−0.069 (4)	−0.001 (3)
C302	0.089 (4)	0.053 (3)	0.119 (5)	−0.010 (3)	−0.041 (3)	0.013 (3)
C322	0.118 (5)	0.083 (4)	0.102 (5)	0.034 (4)	0.019 (4)	0.016 (4)
C301	0.094 (4)	0.064 (4)	0.133 (6)	−0.024 (3)	−0.060 (4)	0.022 (4)
C334	0.107 (5)	0.101 (6)	0.141 (7)	0.009 (4)	0.024 (5)	0.042 (5)
C329	0.120 (6)	0.118 (7)	0.160 (9)	0.064 (6)	−0.037 (6)	0.041 (6)
C305	0.124 (5)	0.044 (3)	0.218 (10)	−0.016 (3)	−0.100 (6)	0.029 (4)
C317	0.123 (5)	0.049 (3)	0.162 (7)	−0.002 (3)	−0.081 (5)	0.006 (4)
C310	0.113 (5)	0.047 (3)	0.185 (9)	−0.004 (3)	−0.041 (5)	−0.022 (4)
C311	0.124 (7)	0.060 (4)	0.254 (14)	−0.024 (5)	0.013 (8)	−0.040 (6)
C330	0.122 (6)	0.140 (8)	0.135 (7)	0.061 (6)	−0.003 (5)	0.046 (6)
C332	0.152 (8)	0.076 (5)	0.132 (7)	0.027 (5)	0.031 (6)	0.020 (4)
C318	0.112 (5)	0.052 (3)	0.153 (7)	0.004 (3)	−0.074 (5)	−0.002 (4)
C335	0.161 (9)	0.076 (5)	0.182 (11)	0.010 (6)	0.032 (8)	0.028 (6)
C331	0.138 (7)	0.081 (5)	0.167 (9)	0.016 (5)	0.049 (7)	0.002 (6)
C312	0.192 (10)	0.050 (4)	0.186 (10)	0.016 (5)	−0.031 (8)	−0.013 (5)
C313	0.150 (7)	0.053 (3)	0.141 (7)	0.020 (4)	−0.038 (6)	−0.010 (4)
I402	0.0947 (11)	0.0658 (15)	0.308 (5)	−0.0135 (8)	−0.0837 (19)	0.0522 (18)
Zn41	0.082 (3)	0.063 (2)	0.164 (6)	−0.023 (3)	−0.058 (3)	0.032 (4)
I401	0.111 (3)	0.188 (3)	0.138 (3)	−0.043 (2)	−0.033 (2)	0.072 (2)
I405	0.199 (3)	0.0668 (11)	0.362 (4)	0.0547 (14)	0.157 (3)	0.0797 (19)
Zn43	0.201 (6)	0.0347 (12)	0.202 (5)	−0.013 (3)	0.094 (4)	−0.002 (3)
I406	0.360 (5)	0.1032 (17)	0.203 (3)	−0.120 (2)	0.140 (3)	−0.0706 (17)
I404	0.139 (6)	0.036 (2)	0.115 (3)	−0.001 (2)	−0.018 (4)	0.0065 (17)
Zn42	0.139 (12)	0.020 (4)	0.114 (10)	−0.001 (4)	−0.066 (8)	0.005 (4)
I403	0.244 (9)	0.144 (6)	0.182 (8)	−0.128 (6)	−0.105 (6)	0.053 (5)

Geometric parameters (Å, º)

I304—Zn32	2.532 (3)	C307—C309	1.487 (8)
I303—Zn32	2.515 (3)	C319—H319	0.9500
I302—Zn30	2.546 (9)	C314—H314	0.9500
I306—Zn33	2.522 (4)	C314—C315	1.370 (8)
I301—Zn30	2.528 (10)	C315—H315	0.9500
Zn32—N307	2.069 (5)	C325—C333	1.471 (10)
Zn32—N306	2.082 (5)	C333—C334	1.368 (11)
I305—Zn33	2.533 (5)	C333—C332	1.345 (11)
Zn30—N311^i	1.985 (15)	N312—C335	1.319 (13)
Zn30—N301	2.055 (10)	N312—C331	1.305 (13)
Zn33—N305^ii	2.113 (8)	N312—Zn43	2.072 (9)
Zn33—N312	2.106 (10)	N312—Zn53	2.13 (3)
N302—C308	1.325 (6)	C328—H328	0.9500
N302—C306	1.334 (7)	C328—C327	1.407 (10)
N309—C323	1.303 (8)	C309—C310	1.354 (10)
N309—C324	1.350 (8)	C309—C313	1.392 (10)
N308—C323	1.326 (9)	C327—H327	0.9500
N308—C325	1.340 (8)	C5—H5	0.9500
N304—C308	1.330 (7)	C5—C322	1.398 (10)
N304—C307	1.336 (8)	C304—H304	0.9500
N310—C324	1.315 (9)	C304—C305	1.342 (9)
N310—C325	1.349 (8)	C302—H302	0.9500
N303—C307	1.338 (8)	C302—C301	1.382 (8)
N303—C306	1.338 (7)	C322—H322	0.9500
N307—C319	1.345 (8)	C301—H301	0.9500
N307—C5	1.332 (10)	C334—H334	0.9500
N307—Zn42	2.044 (12)	C334—C335	1.353 (14)
N307—Zn52	2.27 (3)	C329—H329	0.9500
N306—C314	1.337 (7)	C329—C330	1.382 (14)
N306—C318	1.324 (8)	C329—Zn51^iii	2.48 (3)
N306—Zn42	2.054 (12)	C305—H305	0.9500
N306—Zn52	2.10 (3)	C317—H317	0.9500
N311—C328	1.339 (10)	C317—C318	1.360 (9)
N311—C329	1.308 (13)	C310—H310	0.9500
N311—Zn41^iii	2.148 (16)	C310—C311	1.410 (12)
N311—Zn51^iii	1.92 (3)	C311—H311	0.9500
C321—C320	1.389 (9)	C330—H330	0.9500
C321—C323	1.507 (8)	C332—H332	0.9500
C321—C322	1.384 (9)	C332—C331	1.392 (13)
N301—C301	1.294 (9)	C318—H318	0.9500
N301—C305	1.336 (10)	C335—H335	0.9500
N301—Zn41	2.098 (9)	C331—H331	0.9500
N301—Zn51	2.10 (3)	C312—H312	0.9500
C326—C324	1.485 (9)	C312—C313	1.356 (10)
C326—C327	1.341 (11)	C313—H313	0.9500
C326—C330	1.377 (10)	I402—Zn41	2.540 (8)
C303—C306	1.472 (7)	Zn41—I401	2.534 (10)
C303—C304	1.357 (9)	I405—Zn43	2.517 (6)
C303—C302	1.380 (8)	Zn43—I406	2.569 (7)
C316—C308	1.491 (7)	I505—Zn53	2.47 (3)
C316—C315	1.368 (7)	I506—Zn53	2.62 (3)
C316—C317	1.364 (8)	I502—Zn51	2.51 (2)
N305—C311	1.295 (14)	I501—Zn51	2.58 (3)
N305—C312	1.266 (13)	I404—Zn42	2.527 (13)
N305—Zn43^iv	2.077 (7)	Zn42—I403	2.527 (14)
N305—Zn53^iv	2.26 (4)	I504—Zn52	2.55 (3)
C320—H320	0.9500	I503—Zn52	2.22 (3)
C320—C319	1.364 (8)
I303—Zn32—I304	126.58 (11)	C331—N312—Zn33	126.3 (7)
N307—Zn32—I304	107.8 (2)	C331—N312—C335	117.5 (9)
N307—Zn32—I303	108.62 (19)	C331—N312—Zn43	114.6 (7)
N307—Zn32—N306	97.4 (2)	C331—N312—Zn53	96.5 (11)
N306—Zn32—I304	108.82 (18)	N311—C328—H328	120.4
N306—Zn32—I303	103.7 (2)	N311—C328—C327	119.2 (8)
I301—Zn30—I302	122.9 (5)	C327—C328—H328	120.4
N311^i—Zn30—I302	107.4 (5)	C310—C309—C307	122.5 (6)
N311^i—Zn30—I301	107.5 (5)	C310—C309—C313	117.1 (6)
N311^i—Zn30—N301	104.4 (5)	C313—C309—C307	120.2 (6)
N301—Zn30—I302	108.5 (4)	C326—C327—C328	122.0 (7)
N301—Zn30—I301	104.7 (5)	C326—C327—H327	119.0
I306—Zn33—I305	121.7 (2)	C328—C327—H327	119.0
N305^ii—Zn33—I306	110.4 (3)	N307—C5—H5	118.2
N305^ii—Zn33—I305	108.7 (3)	N307—C5—C322	123.6 (6)
N312—Zn33—I306	112.7 (3)	C322—C5—H5	118.2
N312—Zn33—I305	101.7 (3)	C303—C304—H304	119.6
N312—Zn33—N305^ii	98.9 (4)	C305—C304—C303	120.8 (6)
C308—N302—C306	114.7 (4)	C305—C304—H304	119.6
C323—N309—C324	114.9 (6)	C303—C302—H302	120.7
C323—N308—C325	113.8 (5)	C303—C302—C301	118.7 (6)
C308—N304—C307	115.1 (4)	C301—C302—H302	120.7
C324—N310—C325	114.8 (5)	C321—C322—C5	116.6 (7)
C306—N303—C307	113.9 (5)	C321—C322—H322	121.7
C319—N307—Zn32	122.7 (5)	C5—C322—H322	121.7
C319—N307—Zn42	126.5 (6)	N301—C301—C302	123.8 (6)
C319—N307—Zn52	105.5 (8)	N301—C301—H301	118.1
C5—N307—Zn32	119.2 (4)	C302—C301—H301	118.1
C5—N307—C319	117.6 (5)	C333—C334—H334	120.4
C5—N307—Zn42	115.3 (5)	C335—C334—C333	119.3 (8)
C5—N307—Zn52	135.9 (8)	C335—C334—H334	120.4
C314—N306—Zn32	122.0 (3)	N311—C329—H329	117.1
C314—N306—Zn42	121.5 (4)	N311—C329—C330	125.8 (8)
C314—N306—Zn52	124.7 (8)	N311—C329—Zn51^iii	49.8 (6)
C318—N306—Zn32	121.6 (4)	C330—C329—H329	117.1
C318—N306—C314	116.0 (5)	C330—C329—Zn51^iii	174.2 (11)
C318—N306—Zn42	122.5 (4)	N301—C305—C304	123.2 (6)
C318—N306—Zn52	113.4 (8)	N301—C305—H305	118.4
Zn30^iii—N311—Zn41^iii	3.1 (5)	C304—C305—H305	118.4
C328—N311—Zn30^iii	123.3 (7)	C316—C317—H317	120.0
C328—N311—Zn41^iii	120.4 (7)	C318—C317—C316	120.0 (6)
C328—N311—Zn51^iii	143.5 (10)	C318—C317—H317	120.0
C329—N311—Zn30^iii	118.6 (6)	C309—C310—H310	121.2
C329—N311—C328	117.7 (6)	C309—C310—C311	117.7 (8)
C329—N311—Zn41^iii	121.7 (6)	C311—C310—H310	121.2
C329—N311—Zn51^iii	98.8 (8)	N305—C311—C310	124.2 (9)
C320—C321—C323	121.4 (5)	N305—C311—H311	117.9
C322—C321—C320	120.6 (6)	C310—C311—H311	117.9
C322—C321—C323	118.0 (6)	C326—C330—C329	116.7 (10)
C301—N301—Zn30	119.3 (5)	C326—C330—H330	121.7
C301—N301—C305	116.7 (5)	C329—C330—H330	121.7
C301—N301—Zn41	120.3 (5)	C333—C332—H332	120.5
C301—N301—Zn51	128.2 (8)	C333—C332—C331	118.9 (8)
C305—N301—Zn30	124.0 (5)	C331—C332—H332	120.5
C305—N301—Zn41	122.5 (5)	N306—C318—C317	123.6 (6)
C305—N301—Zn51	112.6 (8)	N306—C318—H318	118.2
C327—C326—C324	121.8 (6)	C317—C318—H318	118.2
C327—C326—C330	118.4 (7)	N312—C335—C334	123.2 (9)
C330—C326—C324	119.6 (8)	N312—C335—H335	118.4
C304—C303—C306	121.6 (5)	C334—C335—H335	118.4
C304—C303—C302	116.7 (5)	N312—C331—C332	122.7 (9)
C302—C303—C306	121.7 (5)	N312—C331—H331	118.7
C315—C316—C308	122.2 (4)	C332—C331—H331	118.7
C317—C316—C308	120.4 (5)	N305—C312—H312	117.0
C317—C316—C315	117.3 (5)	N305—C312—C313	126.0 (10)
N302—C308—N304	125.2 (5)	C313—C312—H312	117.0
N302—C308—C316	118.0 (4)	C309—C313—H313	120.8
N304—C308—C316	116.8 (4)	C312—C313—C309	118.4 (8)
Zn33^iv—N305—Zn53^iv	39.7 (8)	C312—C313—H313	120.8
C311—N305—Zn33^iv	129.6 (6)	N311^i—Zn41—I402	104.2 (5)
C311—N305—Zn43^iv	113.8 (6)	N311^i—Zn41—I401	107.6 (4)
C311—N305—Zn53^iv	90.2 (10)	N301—Zn41—N311^i	97.5 (5)
C312—N305—Zn33^iv	113.8 (7)	N301—Zn41—I402	104.0 (4)
C312—N305—C311	116.6 (7)	N301—Zn41—I401	106.5 (5)
C312—N305—Zn43^iv	129.6 (7)	I401—Zn41—I402	131.9 (5)
C312—N305—Zn53^iv	152.5 (10)	N305^ii—Zn43—I405	115.6 (3)
C321—C320—H320	121.1	N305^ii—Zn43—I406	99.4 (3)
C319—C320—C321	117.9 (5)	N312—Zn43—N305^ii	101.2 (3)
C319—C320—H320	121.1	N312—Zn43—I405	111.5 (3)
N309—C323—N308	126.6 (5)	N312—Zn43—I406	101.8 (3)
N309—C323—C321	117.5 (6)	I405—Zn43—I406	124.2 (2)
N308—C323—C321	115.8 (5)	N305^ii—Zn53—I505	127.7 (15)
N304—C307—N303	125.0 (5)	N305^ii—Zn53—I506	87.3 (10)
N304—C307—C309	115.9 (5)	N312—Zn53—N305^ii	93.9 (13)
N303—C307—C309	119.0 (5)	N312—Zn53—I505	130.3 (15)
N302—C306—N303	125.7 (5)	N312—Zn53—I506	90.6 (11)
N302—C306—C303	116.7 (5)	I505—Zn53—I506	114.3 (13)
N303—C306—C303	117.6 (5)	N311^i—Zn51—N301	105.2 (12)
N307—C319—C320	123.5 (6)	N311^i—Zn51—C329^i	31.4 (5)
N307—C319—H319	118.2	N311^i—Zn51—I502	118.7 (12)
C320—C319—H319	118.2	N311^i—Zn51—I501	91.0 (9)
N309—C324—C326	117.8 (7)	N301—Zn51—C329^i	102.8 (11)
N310—C324—N309	124.7 (6)	N301—Zn51—I502	119.8 (11)
N310—C324—C326	117.5 (6)	N301—Zn51—I501	88.7 (8)
N306—C314—H314	118.3	C329^i—Zn51—I502	95.8 (9)
N306—C314—C315	123.5 (5)	C329^i—Zn51—I501	122.4 (10)
C315—C314—H314	118.3	I502—Zn51—I501	126.7 (12)
C316—C315—C314	119.3 (5)	N307—Zn42—N306	99.1 (4)
C316—C315—H315	120.4	N307—Zn42—I404	108.0 (6)
C314—C315—H315	120.4	N307—Zn42—I403	101.8 (6)
N308—C325—N310	124.9 (7)	N306—Zn42—I404	105.5 (6)
N308—C325—C333	117.4 (6)	N306—Zn42—I403	104.5 (6)
N310—C325—C333	117.7 (6)	I404—Zn42—I403	133.1 (5)
C334—C333—C325	122.0 (7)	N307—Zn52—I504	97.3 (11)
C332—C333—C325	119.8 (7)	N306—Zn52—N307	91.1 (12)
C332—C333—C334	118.2 (8)	N306—Zn52—I504	92.8 (11)
C335—N312—Zn33	115.8 (7)	N306—Zn52—I503	125.1 (14)
C335—N312—Zn43	127.8 (7)	I503—Zn52—N307	116.9 (13)
C335—N312—Zn53	139.3 (11)	I503—Zn52—I504	125.5 (13)
Zn32—N307—C319—C320	168.0 (4)	C325—N308—C323—N309	−3.2 (8)
Zn32—N307—C5—C322	−168.0 (7)	C325—N308—C323—C321	177.8 (5)
Zn32—N306—C314—C315	−168.9 (6)	C325—N310—C324—N309	0.4 (8)
Zn32—N306—C318—C317	169.4 (9)	C325—N310—C324—C326	−178.6 (5)
Zn30^iii—N311—C328—C327	176.7 (5)	C325—C333—C334—C335	176.8 (9)
Zn30^iii—N311—C329—C330	−178.7 (10)	C325—C333—C332—C331	−178.9 (8)
Zn30—N301—C301—C302	179.8 (8)	C333—C334—C335—N312	4.9 (17)
Zn30—N301—C305—C304	178.8 (10)	C333—C332—C331—N312	−0.6 (16)
Zn33^iv—N305—C311—C310	−179.5 (8)	C328—N311—C329—C330	−4.7 (16)
Zn33^iv—N305—C312—C313	179.1 (11)	C328—N311—C329—Zn51^iii	−179.8 (11)
Zn33—N312—C335—C334	167.7 (10)	C309—C310—C311—N305	−2.1 (18)
Zn33—N312—C331—C332	−169.1 (8)	C327—C326—C324—N309	22.1 (8)
N308—C325—C333—C334	165.3 (7)	C327—C326—C324—N310	−158.8 (6)
N308—C325—C333—C332	−15.6 (10)	C327—C326—C330—C329	−0.7 (14)
N304—C307—C309—C310	−175.2 (9)	C5—N307—C319—C320	−3.8 (9)
N304—C307—C309—C313	−0.3 (11)	C304—C303—C306—N302	−1.4 (11)
N310—C325—C333—C334	−14.1 (10)	C304—C303—C306—N303	178.5 (7)
N310—C325—C333—C332	165.0 (7)	C304—C303—C302—C301	−1.2 (12)
N303—C307—C309—C310	5.3 (12)	C302—C303—C306—N302	176.9 (7)
N303—C307—C309—C313	−179.8 (8)	C302—C303—C306—N303	−3.2 (10)
N307—C5—C322—C321	−1.4 (12)	C302—C303—C304—C305	−0.1 (14)
N306—C314—C315—C316	−0.2 (12)	C322—C321—C320—C319	2.2 (9)
N311—C328—C327—C326	−0.4 (10)	C322—C321—C323—N309	−179.1 (6)
N311—C329—C330—C326	3.6 (18)	C322—C321—C323—N308	0.1 (8)
C321—C320—C319—N307	0.7 (8)	C301—N301—C305—C304	0.4 (17)
C303—C304—C305—N301	0.5 (18)	C334—C333—C332—C331	0.2 (14)
C303—C302—C301—N301	2.2 (14)	C329—N311—C328—C327	2.9 (11)
C316—C317—C318—N306	−0.6 (17)	C305—N301—C301—C302	−1.8 (14)
C308—N302—C306—N303	−4.0 (10)	C317—C316—C308—N302	−174.8 (8)
C308—N302—C306—C303	175.8 (6)	C317—C316—C308—N304	3.7 (10)
C308—N304—C307—N303	−7.3 (11)	C317—C316—C315—C314	−4.4 (11)
C308—N304—C307—C309	173.2 (6)	C310—C309—C313—C312	−3.1 (16)
C308—C316—C315—C314	178.0 (7)	C311—N305—C312—C313	−2 (2)
C308—C316—C317—C318	−177.5 (9)	C330—C326—C324—N309	−153.6 (7)
N305—C312—C313—C309	3 (2)	C330—C326—C324—N310	25.5 (9)
C320—C321—C323—N309	0.3 (8)	C330—C326—C327—C328	−0.7 (11)
C320—C321—C323—N308	179.5 (5)	C332—C333—C334—C335	−2.2 (14)
C320—C321—C322—C5	−1.9 (11)	C318—N306—C314—C315	4.4 (12)
C323—N309—C324—N310	−3.6 (8)	C335—N312—C331—C332	2.9 (16)
C323—N309—C324—C326	175.4 (5)	C331—N312—C335—C334	−5.1 (17)
C323—N308—C325—N310	−0.6 (8)	C312—N305—C311—C310	1.4 (18)
C323—N308—C325—C333	−179.9 (5)	C313—C309—C310—C311	2.9 (15)
C323—C321—C320—C319	−177.2 (5)	Zn41^iii—N311—C328—C327	177.8 (5)
C323—C321—C322—C5	177.5 (7)	Zn41^iii—N311—C329—C330	−179.5 (10)
C307—N304—C308—N302	3.0 (10)	Zn41—N301—C301—C302	−174.2 (8)
C307—N304—C308—C316	−175.3 (6)	Zn41—N301—C305—C304	172.6 (10)
C307—N303—C306—N302	0.4 (10)	Zn43^iv—N305—C311—C310	−179.2 (9)
C307—N303—C306—C303	−179.5 (6)	Zn43^iv—N305—C312—C313	179.0 (10)
C307—C309—C310—C311	177.9 (9)	Zn43—N312—C335—C334	180.0 (9)
C307—C309—C313—C312	−178.3 (10)	Zn43—N312—C331—C332	178.5 (8)
C306—N302—C308—N304	2.2 (10)	Zn53^iv—N305—C311—C310	174.9 (14)
C306—N302—C308—C316	−179.5 (6)	Zn53^iv—N305—C312—C313	−168 (2)
C306—N303—C307—N304	5.7 (10)	Zn53—N312—C335—C334	−148.2 (15)
C306—N303—C307—C309	−174.8 (6)	Zn53—N312—C331—C332	159.7 (13)
C306—C303—C304—C305	178.3 (9)	Zn51^iii—N311—C328—C327	−176.8 (14)
C306—C303—C302—C301	−179.5 (7)	Zn51^iii—N311—C329—C330	175.1 (13)
C319—N307—C5—C322	4.2 (11)	Zn51—N301—C301—C302	158.9 (10)
C324—N309—C323—N308	5.2 (8)	Zn51—N301—C305—C304	−163.2 (12)
C324—N309—C323—C321	−175.8 (5)	Zn42—N307—C319—C320	166.5 (6)
C324—N310—C325—N308	1.8 (8)	Zn42—N307—C5—C322	−167.3 (8)
C324—N310—C325—C333	−178.9 (5)	Zn42—N306—C314—C315	−173.5 (8)
C324—C326—C327—C328	−176.4 (5)	Zn42—N306—C318—C317	173.9 (10)
C324—C326—C330—C329	175.1 (8)	Zn52—N307—C319—C320	166.5 (9)
C314—N306—C318—C317	−4.0 (14)	Zn52—N307—C5—C322	−162.4 (11)
C315—C316—C308—N302	2.7 (10)	Zn52—N306—C314—C315	−146.6 (11)
C315—C316—C308—N304	−178.8 (7)	Zn52—N306—C318—C317	150.3 (13)
C315—C316—C317—C318	4.9 (14)

Symmetry codes: (i) x+1/2, −y+3/2, z+1/2; (ii) x, −y+2, z−1/2; (iii) x−1/2, −y+3/2, z−1/2; (iv) x, −y+2, z+1/2.

catena-[bis(mu-2,4,6-tri(pyridin-4-yl)-1,3,5-triazine)-hexaiodo-tri-zinc (4_1_48b)

Crystal data

C36H24I6N12Zn3	F(000) = 5856
Mr = 1582.18	Dx = 1.420 Mg m^−3
Monoclinic, C2/c	Cu Kα radiation, λ = 1.54184 Å
a = 34.1537 (11) Å	Cell parameters from 6545 reflections
b = 15.1026 (3) Å	θ = 3.1–69.3°
c = 29.0899 (12) Å	µ = 21.00 mm^−1
β = 99.542 (4)°	T = 100 K
V = 14797.2 (8) Å^3	Block, colourless
Z = 8	0.13 × 0.08 × 0.03 mm

Data collection

Rigaku 007HF equipped with Varimax confocal mirrors and a UG2 goniometer and HyPix 6000HE detector diffractometer	13452 independent reflections
Radiation source: Rotating anode, Rigaku 007 HF	7748 reflections with I > 2σ(I)
Varimax focusing mirrors monochromator	Rint = 0.050
Detector resolution: 10 pixels mm^-1	θmax = 68.3°, θmin = 2.6°
profile data from ω–scans	h = −41→36
Absorption correction: analytical CrysAlisPro 1.171.41.122a (Rigaku Oxford Diffraction, 2021) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.	k = −18→9
Tmin = 0.216, Tmax = 0.578	l = −31→35
47702 measured reflections

Refinement

Refinement on F^2	Primary atom site location: dual
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.057	H-atom parameters constrained
wR(F^2) = 0.177	w = 1/[σ^2(Fo^2) + (0.104P)^2] where P = (Fo^2 + 2Fc^2)/3
S = 0.99	(Δ/σ)max = 0.001
13452 reflections	Δρmax = 0.87 e Å^−3
606 parameters	Δρmin = −0.45 e Å^−3
22 restraints

Special details

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 (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
I403	0.6110 (3)	1.2380 (3)	0.0606 (4)	0.165 (3)	0.315 (13)
I404	0.5199 (4)	1.1593 (5)	0.1465 (3)	0.230 (5)	0.315 (13)
I301	0.88313 (13)	1.23931 (16)	0.42315 (18)	0.1644 (19)	0.5463
I306	0.62783 (6)	0.34752 (8)	0.19090 (6)	0.1221 (7)	0.560 (6)
I305	0.73097 (7)	0.27269 (9)	0.29874 (8)	0.1252 (7)	0.560 (6)
Zn42	0.5751 (4)	1.1253 (6)	0.1027 (5)	0.129 (5)	0.315 (13)
I302	0.84070 (10)	1.07473 (16)	0.53489 (13)	0.1721 (13)	0.5463
Zn31	0.8665 (2)	1.0940 (3)	0.4592 (2)	0.122 (2)	0.5463
Zn33	0.67030 (9)	0.36519 (17)	0.26991 (12)	0.0923 (9)	0.560 (6)
N312	0.55910 (17)	−0.0265 (3)	0.5501 (2)	0.0768 (16)
N309	0.5315 (2)	0.3555 (3)	0.4202 (3)	0.0915 (19)
N308	0.56426 (18)	0.2206 (3)	0.4396 (2)	0.0871 (18)
N302	0.73190 (16)	0.8115 (3)	0.3190 (2)	0.0877 (18)
N310	0.51212 (16)	0.2644 (3)	0.4792 (2)	0.0877 (18)
N304	0.68188 (15)	0.8216 (3)	0.2523 (2)	0.0877 (18)
N305	0.62015 (16)	1.0530 (3)	0.1413 (2)	0.0889 (18)
N303	0.71819 (15)	0.9493 (3)	0.2795 (2)	0.094 (2)
N311	0.4127 (2)	0.5120 (4)	0.4648 (4)	0.116 (3)
N306	0.6860 (3)	0.4983 (3)	0.2811 (3)	0.125 (3)
C335	0.5227 (2)	0.1052 (4)	0.5309 (3)	0.082 (2)
H335	0.501997	0.144036	0.536208	0.098*
C334	0.5451 (2)	0.1239 (4)	0.4974 (3)	0.081 (2)
C326	0.5400 (2)	0.2091 (4)	0.4705 (3)	0.079 (2)
C325	0.5091 (2)	0.3381 (4)	0.4510 (3)	0.089 (2)
N301	0.82311 (18)	1.0286 (3)	0.4142 (3)	0.118 (3)
C327	0.4761 (2)	0.4004 (4)	0.4571 (4)	0.096 (3)
C308	0.70444 (19)	0.7759 (3)	0.2861 (3)	0.083 (2)
C324	0.5591 (2)	0.2953 (4)	0.4154 (3)	0.087 (2)
N307	0.6373 (3)	0.3456 (4)	0.3222 (3)	0.129 (3)
C307	0.69000 (18)	0.9070 (3)	0.2503 (3)	0.082 (2)
C309	0.66770 (19)	0.9584 (3)	0.2117 (3)	0.090 (2)
C336	0.53052 (19)	0.0284 (4)	0.5572 (2)	0.0786 (19)
H336	0.515113	0.015149	0.580662	0.094*
C306	0.73724 (18)	0.8989 (3)	0.3145 (3)	0.089 (2)
C331	0.4611 (3)	0.4060 (5)	0.4962 (4)	0.107 (3)
H331	0.471771	0.371385	0.522528	0.129*
C316	0.6988 (2)	0.6799 (3)	0.2860 (3)	0.089 (2)
C332	0.5796 (2)	−0.0101 (4)	0.5164 (3)	0.093 (2)
H332	0.599042	−0.051552	0.510390	0.111*
C321	0.5846 (3)	0.3133 (4)	0.3833 (3)	0.098 (2)
C311	0.6486 (2)	1.0933 (4)	0.1709 (3)	0.114 (3)
H311	0.652565	1.155052	0.167669	0.136*
C333	0.5737 (2)	0.0653 (4)	0.4899 (3)	0.093 (2)
H333	0.589381	0.076523	0.466431	0.112*
C330	0.4294 (2)	0.4631 (4)	0.4982 (3)	0.116 (3)
H330	0.419376	0.465942	0.526794	0.139*
C329	0.4286 (3)	0.5070 (7)	0.4259 (6)	0.153 (5)
H329	0.416771	0.542204	0.400216	0.183*
C314	0.7130 (3)	0.5337 (5)	0.3150 (4)	0.122 (3)
H314	0.727941	0.495999	0.337486	0.146*
C305	0.8177 (2)	0.9437 (4)	0.4161 (3)	0.121 (3)
H305	0.833513	0.911032	0.440235	0.146*
C303	0.7670 (2)	0.9442 (4)	0.3493 (3)	0.102 (3)
C315	0.7195 (3)	0.6254 (4)	0.3176 (4)	0.121 (3)
H315	0.738601	0.649142	0.341857	0.145*
C310	0.6723 (2)	1.0479 (4)	0.2059 (3)	0.113 (3)
H310	0.692219	1.078873	0.226465	0.136*
C304	0.7900 (2)	0.8986 (4)	0.3844 (3)	0.106 (3)
H304	0.787060	0.836333	0.387054	0.127*
C320	0.5791 (4)	0.3798 (6)	0.3491 (4)	0.132 (4)
H320	0.555916	0.415522	0.346118	0.158*
C313	0.6407 (3)	0.9183 (4)	0.1787 (3)	0.129 (4)
H313	0.637255	0.855895	0.179272	0.155*
C319	0.6054 (4)	0.3946 (6)	0.3208 (4)	0.132 (4)
H319	0.600934	0.441925	0.298996	0.158*
C301	0.8014 (3)	1.0736 (4)	0.3789 (4)	0.157 (5)
H301	0.806471	1.134977	0.375706	0.188*
C322	0.6187 (4)	0.2623 (6)	0.3834 (4)	0.130 (4)
H322	0.623841	0.214097	0.404541	0.156*
C302	0.7723 (2)	1.0344 (4)	0.3476 (3)	0.127 (4)
H302	0.755971	1.068984	0.324773	0.152*
C318	0.6671 (4)	0.5507 (5)	0.2505 (4)	0.168 (5)
H318	0.648772	0.525716	0.225743	0.201*
C323	0.6436 (4)	0.2797 (5)	0.3550 (5)	0.142 (4)
H323	0.667060	0.245227	0.357276	0.170*
C312	0.6184 (3)	0.9685 (4)	0.1444 (3)	0.132 (4)
H312	0.600365	0.938149	0.121282	0.158*
C328	0.4608 (3)	0.4551 (6)	0.4195 (4)	0.144 (4)
H328	0.471652	0.456528	0.391480	0.173*
C317	0.6719 (3)	0.6425 (4)	0.2516 (4)	0.155 (5)
H317	0.656631	0.678591	0.228633	0.186*
I303	0.61901 (8)	1.23638 (10)	0.05328 (6)	0.0905 (7)	0.685 (13)
Zn32	0.58058 (11)	1.12842 (17)	0.09533 (15)	0.0675 (8)	0.685 (13)
I304	0.52665 (5)	1.16175 (8)	0.14331 (6)	0.0929 (9)	0.685 (13)
I401	0.87118 (17)	1.2370 (3)	0.4445 (3)	0.187 (3)	0.4141
Zn41	0.8580 (3)	1.0822 (6)	0.4731 (3)	0.126 (3)	0.4141
I402	0.83606 (12)	1.0298 (2)	0.54844 (15)	0.1528 (13)	0.4141
I501	0.9049 (4)	1.2345 (8)	0.3953 (5)	0.080*	0.0396
Zn51	0.8804 (11)	1.104 (2)	0.4363 (10)	0.080*	0.0396
I502	0.8508 (4)	1.1233 (9)	0.5111 (5)	0.080*	0.0396
I405	0.7526 (2)	0.2879 (2)	0.3266 (4)	0.234 (4)	0.440 (6)
Zn43	0.6892 (3)	0.3599 (3)	0.2872 (3)	0.156 (3)	0.440 (6)
I406	0.6572 (4)	0.3207 (4)	0.2055 (2)	0.278 (5)	0.440 (6)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
I403	0.115 (3)	0.0672 (18)	0.286 (8)	0.0210 (17)	−0.043 (3)	0.026 (2)
I404	0.227 (7)	0.253 (9)	0.178 (6)	0.108 (6)	−0.058 (4)	0.001 (4)
I301	0.1279 (18)	0.0425 (6)	0.274 (5)	0.0005 (8)	−0.110 (2)	−0.0146 (12)
I306	0.1839 (15)	0.0564 (6)	0.1099 (9)	−0.0163 (7)	−0.0232 (9)	−0.0133 (5)
I305	0.1261 (12)	0.0568 (5)	0.1889 (16)	0.0180 (6)	0.0151 (10)	0.0388 (6)
Zn42	0.126 (7)	0.094 (5)	0.137 (8)	0.017 (4)	−0.071 (5)	−0.007 (4)
I302	0.1400 (18)	0.1473 (19)	0.196 (3)	0.0300 (17)	−0.0695 (17)	−0.0597 (18)
Zn31	0.085 (4)	0.0546 (14)	0.190 (5)	0.0193 (17)	−0.083 (3)	−0.039 (3)
Zn33	0.1193 (17)	0.0357 (8)	0.1112 (19)	−0.0059 (8)	−0.0127 (13)	0.0042 (9)
N312	0.068 (3)	0.060 (3)	0.089 (4)	0.004 (2)	−0.026 (3)	−0.001 (3)
N309	0.093 (4)	0.061 (3)	0.103 (5)	−0.013 (3)	−0.035 (4)	0.009 (3)
N308	0.078 (4)	0.067 (3)	0.102 (5)	−0.008 (3)	−0.028 (3)	0.006 (3)
N302	0.086 (3)	0.048 (2)	0.110 (4)	0.004 (2)	−0.040 (3)	−0.005 (2)
N310	0.085 (3)	0.059 (3)	0.099 (4)	0.007 (3)	−0.043 (3)	−0.003 (3)
N304	0.082 (3)	0.044 (2)	0.117 (4)	0.005 (2)	−0.043 (3)	−0.007 (2)
N305	0.086 (3)	0.045 (2)	0.117 (4)	0.007 (2)	−0.038 (3)	−0.006 (2)
N303	0.083 (3)	0.043 (2)	0.131 (5)	0.007 (2)	−0.054 (3)	−0.005 (2)
N311	0.087 (5)	0.071 (3)	0.160 (7)	0.018 (3)	−0.067 (5)	−0.014 (4)
N306	0.187 (7)	0.040 (3)	0.142 (6)	−0.013 (4)	0.007 (6)	0.001 (3)
C335	0.073 (4)	0.054 (3)	0.101 (5)	0.007 (3)	−0.037 (4)	−0.004 (3)
C334	0.070 (4)	0.062 (3)	0.095 (5)	−0.005 (3)	−0.031 (4)	0.004 (3)
C326	0.071 (4)	0.054 (3)	0.097 (5)	0.003 (3)	−0.034 (4)	−0.001 (3)
C325	0.081 (5)	0.055 (3)	0.107 (6)	−0.001 (3)	−0.049 (4)	0.002 (3)
N301	0.093 (4)	0.064 (3)	0.166 (6)	0.016 (3)	−0.070 (4)	−0.031 (3)
C327	0.090 (5)	0.047 (3)	0.128 (7)	0.000 (3)	−0.046 (5)	0.005 (4)
C308	0.076 (4)	0.045 (3)	0.116 (5)	0.002 (3)	−0.023 (4)	−0.001 (3)
C324	0.089 (5)	0.060 (3)	0.095 (5)	0.000 (3)	−0.033 (4)	0.003 (3)
N307	0.191 (8)	0.057 (3)	0.136 (7)	−0.025 (4)	0.021 (6)	−0.006 (4)
C307	0.078 (4)	0.042 (3)	0.111 (5)	0.001 (2)	−0.029 (4)	−0.004 (3)
C309	0.079 (4)	0.039 (2)	0.132 (6)	0.008 (2)	−0.045 (4)	−0.010 (3)
C336	0.071 (4)	0.064 (3)	0.089 (5)	−0.008 (3)	−0.021 (3)	0.001 (3)
C306	0.073 (4)	0.038 (2)	0.134 (6)	0.008 (2)	−0.050 (4)	−0.007 (3)
C331	0.102 (6)	0.069 (4)	0.130 (8)	0.016 (4)	−0.047 (5)	0.002 (4)
C316	0.102 (5)	0.040 (3)	0.113 (5)	0.001 (3)	−0.017 (4)	0.003 (3)
C332	0.086 (5)	0.064 (4)	0.121 (7)	0.023 (3)	−0.006 (5)	0.007 (4)
C321	0.111 (6)	0.060 (4)	0.108 (6)	−0.013 (4)	−0.023 (5)	0.000 (4)
C311	0.114 (5)	0.046 (3)	0.150 (7)	−0.006 (3)	−0.069 (5)	0.004 (3)
C333	0.096 (5)	0.065 (4)	0.113 (6)	0.015 (3)	−0.001 (4)	0.011 (3)
C330	0.103 (5)	0.064 (4)	0.153 (8)	0.019 (4)	−0.059 (5)	−0.026 (4)
C329	0.128 (9)	0.103 (6)	0.198 (13)	0.044 (6)	−0.062 (9)	0.040 (8)
C314	0.127 (7)	0.053 (4)	0.172 (9)	0.012 (4)	−0.013 (6)	0.012 (5)
C305	0.116 (6)	0.062 (4)	0.155 (8)	0.031 (4)	−0.068 (5)	−0.014 (4)
C303	0.090 (4)	0.047 (3)	0.145 (7)	0.006 (3)	−0.052 (4)	−0.010 (3)
C315	0.117 (6)	0.049 (3)	0.174 (9)	0.001 (3)	−0.042 (6)	0.002 (4)
C310	0.117 (6)	0.061 (3)	0.134 (7)	−0.011 (4)	−0.060 (5)	0.004 (4)
C304	0.109 (5)	0.052 (3)	0.129 (6)	0.018 (3)	−0.061 (5)	−0.014 (3)
C320	0.145 (8)	0.090 (6)	0.148 (9)	−0.001 (5)	−0.013 (7)	0.040 (6)
C313	0.143 (7)	0.048 (3)	0.160 (8)	−0.009 (4)	−0.082 (6)	−0.004 (4)
C319	0.167 (10)	0.084 (6)	0.142 (9)	−0.006 (6)	0.016 (8)	0.033 (6)
C301	0.117 (6)	0.059 (4)	0.246 (12)	0.015 (4)	−0.114 (7)	−0.024 (5)
C322	0.167 (10)	0.078 (5)	0.152 (10)	0.007 (6)	0.044 (8)	0.031 (5)
C302	0.109 (5)	0.052 (3)	0.182 (9)	0.005 (3)	−0.086 (6)	−0.009 (4)
C318	0.273 (14)	0.057 (4)	0.146 (9)	−0.040 (6)	−0.044 (9)	−0.001 (5)
C323	0.188 (11)	0.067 (5)	0.174 (11)	0.021 (6)	0.041 (9)	0.022 (6)
C312	0.147 (7)	0.047 (3)	0.162 (8)	−0.009 (4)	−0.091 (6)	0.008 (4)
C328	0.117 (7)	0.116 (6)	0.180 (10)	0.032 (5)	−0.030 (6)	0.057 (7)
C317	0.221 (11)	0.047 (3)	0.157 (8)	−0.033 (5)	−0.089 (8)	0.011 (4)
I303	0.1074 (10)	0.0458 (5)	0.1102 (14)	−0.0184 (6)	−0.0062 (7)	−0.0007 (5)
Zn32	0.0702 (13)	0.0371 (10)	0.0834 (14)	0.0022 (7)	−0.0214 (10)	−0.0009 (7)
I304	0.0908 (11)	0.0886 (10)	0.0889 (10)	0.0240 (6)	−0.0159 (6)	0.0040 (5)
I401	0.155 (4)	0.0826 (14)	0.265 (6)	0.0037 (16)	−0.134 (4)	−0.028 (2)
Zn41	0.090 (4)	0.100 (4)	0.165 (5)	0.017 (2)	−0.049 (3)	−0.035 (3)
I402	0.1117 (14)	0.161 (3)	0.168 (3)	0.017 (2)	−0.0289 (15)	−0.072 (2)
I405	0.240 (5)	0.0805 (14)	0.419 (9)	0.064 (2)	0.163 (6)	0.096 (3)
Zn43	0.277 (8)	0.0455 (14)	0.158 (5)	−0.020 (3)	0.071 (5)	−0.005 (2)
I406	0.537 (13)	0.142 (3)	0.184 (4)	−0.185 (6)	0.147 (6)	−0.088 (3)

Geometric parameters (Å, º)

I403—Zn42	2.530 (10)	C307—C309	1.470 (9)
I404—Zn42	2.498 (12)	C309—C310	1.374 (9)
I301—Zn31	2.538 (6)	C309—C313	1.358 (9)
I306—Zn33	2.521 (3)	C336—H336	0.9500
I305—Zn33	2.524 (3)	C306—C303	1.479 (8)
Zn42—N312^i	2.143 (13)	C331—H331	0.9500
Zn42—N305	2.061 (10)	C331—C330	1.392 (11)
I302—Zn31	2.519 (8)	C316—C315	1.343 (10)
Zn31—N311^ii	1.992 (9)	C316—C317	1.363 (10)
Zn31—N301	2.059 (7)	C332—H332	0.9500
Zn33—N306	2.093 (6)	C332—C333	1.372 (10)
Zn33—N307	2.057 (10)	C321—C320	1.403 (12)
N312—C336	1.323 (9)	C321—C322	1.393 (13)
N312—C332	1.318 (10)	C311—H311	0.9500
N312—Zn32^iii	2.079 (6)	C311—C310	1.376 (9)
N309—C325	1.299 (10)	C333—H333	0.9500
N309—C324	1.334 (10)	C330—H330	0.9500
N308—C326	1.331 (9)	C329—H329	0.9500
N308—C324	1.325 (9)	C329—C328	1.387 (16)
N302—C308	1.337 (8)	C329—Zn51^iv	2.26 (4)
N302—C306	1.343 (7)	C314—H314	0.9500
N310—C326	1.324 (9)	C314—C315	1.403 (10)
N310—C325	1.377 (9)	C305—H305	0.9500
N304—C308	1.336 (8)	C305—C304	1.385 (9)
N304—C307	1.322 (7)	C303—C304	1.367 (9)
N305—C311	1.332 (8)	C303—C302	1.375 (9)
N305—C312	1.283 (8)	C315—H315	0.9500
N305—Zn32	2.077 (6)	C310—H310	0.9500
N303—C307	1.337 (7)	C304—H304	0.9500
N303—C306	1.348 (8)	C320—H320	0.9500
N311—C330	1.278 (11)	C320—C319	1.336 (14)
N311—C329	1.336 (15)	C313—H313	0.9500
N311—Zn41^iv	2.195 (15)	C313—C312	1.379 (10)
N311—Zn51^iv	1.88 (4)	C319—H319	0.9500
N306—C314	1.343 (12)	C301—H301	0.9500
N306—C318	1.283 (13)	C301—C302	1.367 (9)
N306—Zn43	2.099 (7)	C322—H322	0.9500
C335—H335	0.9500	C322—C323	1.307 (14)
C335—C334	1.368 (10)	C302—H302	0.9500
C335—C336	1.390 (9)	C318—H318	0.9500
C334—C326	1.500 (9)	C318—C317	1.396 (10)
C334—C333	1.361 (10)	C323—H323	0.9500
C325—C327	1.498 (11)	C312—H312	0.9500
N301—C305	1.298 (9)	C328—H328	0.9500
N301—C301	1.346 (10)	C317—H317	0.9500
N301—Zn41	2.082 (10)	I303—Zn32	2.532 (4)
N301—Zn51	2.26 (4)	Zn32—I304	2.539 (4)
C327—C331	1.327 (12)	I401—Zn41	2.546 (9)
C327—C328	1.402 (12)	Zn41—I402	2.558 (10)
C308—C316	1.462 (8)	I501—Zn51	2.52 (2)
C324—C321	1.408 (12)	Zn51—I502	2.56 (2)
N307—C319	1.312 (13)	I405—Zn43	2.522 (7)
N307—C323	1.373 (13)	Zn43—I406	2.516 (7)
N307—Zn43	2.196 (12)
I404—Zn42—I403	125.2 (5)	N312—C332—H332	119.1
N312^i—Zn42—I403	102.1 (5)	N312—C332—C333	121.8 (7)
N312^i—Zn42—I404	112.5 (5)	C333—C332—H332	119.1
N305—Zn42—I403	104.0 (5)	C320—C321—C324	125.7 (9)
N305—Zn42—I404	112.9 (6)	C322—C321—C324	119.9 (8)
N305—Zn42—N312^i	95.7 (5)	C322—C321—C320	114.4 (10)
I302—Zn31—I301	126.6 (3)	N305—C311—H311	119.0
N311^ii—Zn31—I301	110.0 (5)	N305—C311—C310	121.9 (6)
N311^ii—Zn31—I302	104.2 (4)	C310—C311—H311	119.0
N311^ii—Zn31—N301	103.3 (3)	C334—C333—C332	119.5 (8)
N301—Zn31—I301	109.8 (3)	C334—C333—H333	120.2
N301—Zn31—I302	100.5 (4)	C332—C333—H333	120.2
I306—Zn33—I305	124.12 (15)	N311—C330—C331	125.2 (11)
N306—Zn33—I306	109.7 (3)	N311—C330—H330	117.4
N306—Zn33—I305	107.7 (3)	C331—C330—H330	117.4
N307—Zn33—I306	110.8 (3)	N311—C329—H329	117.0
N307—Zn33—I305	101.2 (3)	N311—C329—C328	125.9 (9)
N307—Zn33—N306	100.4 (3)	N311—C329—Zn51^iv	56.1 (8)
C336—N312—Zn42^iii	115.6 (7)	C328—C329—H329	117.0
C336—N312—Zn32^iii	123.8 (6)	C328—C329—Zn51^iv	174.1 (12)
C332—N312—Zn42^iii	123.9 (6)	N306—C314—H314	119.5
C332—N312—C336	119.7 (6)	N306—C314—C315	121.0 (8)
C332—N312—Zn32^iii	115.8 (5)	C315—C314—H314	119.5
Zn32^iii—N312—Zn42^iii	8.3 (4)	N301—C305—H305	118.5
C325—N309—C324	116.2 (6)	N301—C305—C304	122.9 (6)
C324—N308—C326	115.3 (7)	C304—C305—H305	118.5
C308—N302—C306	114.6 (5)	C304—C303—C306	121.5 (5)
C326—N310—C325	112.5 (8)	C304—C303—C302	117.6 (6)
C307—N304—C308	115.8 (5)	C302—C303—C306	120.8 (6)
C311—N305—Zn42	120.6 (5)	C316—C315—C314	120.6 (8)
C311—N305—Zn32	119.5 (4)	C316—C315—H315	119.7
C312—N305—Zn42	121.7 (5)	C314—C315—H315	119.7
C312—N305—C311	116.5 (5)	C309—C310—C311	121.0 (6)
C312—N305—Zn32	123.9 (4)	C309—C310—H310	119.5
C307—N303—C306	114.6 (5)	C311—C310—H310	119.5
Zn31^iv—N311—Zn41^iv	14.4 (4)	C305—C304—H304	120.2
C330—N311—Zn31^iv	131.9 (10)	C303—C304—C305	119.5 (6)
C330—N311—C329	114.9 (8)	C303—C304—H304	120.2
C330—N311—Zn41^iv	118.4 (9)	C321—C320—H320	119.0
C330—N311—Zn51^iv	156.6 (12)	C319—C320—C321	122.1 (10)
C329—N311—Zn31^iv	113.2 (7)	C319—C320—H320	119.0
C329—N311—Zn41^iv	126.3 (7)	C309—C313—H313	120.1
C329—N311—Zn51^iv	87.7 (9)	C309—C313—C312	119.7 (6)
C314—N306—Zn33	128.6 (6)	C312—C313—H313	120.1
C314—N306—Zn43	108.3 (6)	N307—C319—C320	121.8 (9)
C318—N306—Zn33	113.4 (6)	N307—C319—H319	119.1
C318—N306—C314	118.0 (6)	C320—C319—H319	119.1
C318—N306—Zn43	133.3 (7)	N301—C301—H301	118.8
C334—C335—H335	120.5	N301—C301—C302	122.4 (7)
C334—C335—C336	119.0 (7)	C302—C301—H301	118.8
C336—C335—H335	120.5	C321—C322—H322	119.5
C335—C334—C326	121.3 (7)	C323—C322—C321	121.1 (9)
C333—C334—C335	118.8 (6)	C323—C322—H322	119.5
C333—C334—C326	119.9 (8)	C303—C302—H302	120.3
N308—C326—C334	115.7 (6)	C301—C302—C303	119.4 (6)
N310—C326—N308	126.5 (6)	C301—C302—H302	120.3
N310—C326—C334	117.8 (8)	N306—C318—H318	118.3
N309—C325—N310	125.5 (7)	N306—C318—C317	123.5 (9)
N309—C325—C327	119.6 (7)	C317—C318—H318	118.3
N310—C325—C327	114.9 (9)	N307—C323—H323	118.5
C305—N301—Zn31	122.6 (5)	C322—C323—N307	123.0 (11)
C305—N301—C301	117.9 (5)	C322—C323—H323	118.5
C305—N301—Zn41	114.5 (6)	N305—C312—C313	124.8 (6)
C305—N301—Zn51	127.3 (11)	N305—C312—H312	117.6
C301—N301—Zn31	119.3 (5)	C313—C312—H312	117.6
C301—N301—Zn41	126.8 (5)	C327—C328—H328	122.2
C301—N301—Zn51	107.7 (10)	C329—C328—C327	115.6 (12)
C331—C327—C325	123.2 (7)	C329—C328—H328	122.2
C331—C327—C328	118.8 (9)	C316—C317—C318	119.5 (8)
C328—C327—C325	118.0 (10)	C316—C317—H317	120.2
N302—C308—C316	118.5 (5)	C318—C317—H317	120.2
N304—C308—N302	124.8 (5)	N312^i—Zn32—I303	109.1 (3)
N304—C308—C316	116.8 (5)	N312^i—Zn32—I304	106.5 (3)
N309—C324—C321	117.6 (7)	N305—Zn32—N312^i	97.2 (2)
N308—C324—N309	124.1 (9)	N305—Zn32—I303	109.3 (2)
N308—C324—C321	118.3 (7)	N305—Zn32—I304	102.0 (3)
C319—N307—Zn33	116.7 (8)	I303—Zn32—I304	128.27 (13)
C319—N307—C323	117.6 (10)	N311^ii—Zn41—I401	102.1 (5)
C319—N307—Zn43	131.3 (7)	N311^ii—Zn41—I402	108.7 (5)
C323—N307—Zn33	125.3 (9)	N301—Zn41—N311^ii	95.9 (5)
C323—N307—Zn43	110.5 (9)	N301—Zn41—I401	101.4 (4)
N304—C307—N303	125.0 (5)	N301—Zn41—I402	112.0 (5)
N304—C307—C309	117.5 (5)	I401—Zn41—I402	131.0 (5)
N303—C307—C309	117.4 (5)	N311^ii—Zn51—N301	100.0 (15)
C310—C309—C307	123.9 (5)	N311^ii—Zn51—C329^ii	36.2 (8)
C313—C309—C307	120.6 (5)	N311^ii—Zn51—I501	124.7 (16)
C313—C309—C310	115.5 (6)	N311^ii—Zn51—I502	89.8 (10)
N312—C336—C335	121.1 (8)	N301—Zn51—I501	126.7 (16)
N312—C336—H336	119.4	N301—Zn51—I502	81.7 (8)
C335—C336—H336	119.4	C329^ii—Zn51—N301	104.7 (16)
N302—C306—N303	125.0 (5)	C329^ii—Zn51—I501	97.8 (10)
N302—C306—C303	118.5 (5)	C329^ii—Zn51—I502	126.0 (14)
N303—C306—C303	116.5 (5)	I501—Zn51—I502	121.3 (16)
C327—C331—H331	120.3	N306—Zn43—N307	95.8 (4)
C327—C331—C330	119.5 (8)	N306—Zn43—I405	119.8 (4)
C330—C331—H331	120.3	N306—Zn43—I406	98.4 (3)
C315—C316—C308	123.5 (6)	N307—Zn43—I405	116.4 (4)
C315—C316—C317	117.4 (6)	N307—Zn43—I406	99.0 (3)
C317—C316—C308	119.0 (6)	I406—Zn43—I405	122.3 (3)
Zn42^iii—N312—C336—C335	167.4 (5)	C324—N308—C326—N310	−0.3 (9)
Zn42^iii—N312—C332—C333	−165.4 (6)	C324—N308—C326—C334	178.9 (5)
Zn42—N305—C311—C310	161.7 (9)	C324—C321—C320—C319	177.8 (9)
Zn42—N305—C312—C313	−160.7 (11)	C324—C321—C322—C323	−177.5 (10)
Zn31^iv—N311—C330—C331	177.4 (6)	C307—N304—C308—N302	4.9 (12)
Zn31^iv—N311—C329—C328	−179.6 (9)	C307—N304—C308—C316	−173.8 (7)
Zn31—N301—C305—C304	−176.5 (8)	C307—N303—C306—N302	5.5 (12)
Zn31—N301—C301—C302	179.6 (10)	C307—N303—C306—C303	−176.5 (8)
Zn33—N306—C314—C315	−179.2 (8)	C307—C309—C310—C311	−175.4 (9)
Zn33—N306—C318—C317	178.3 (12)	C307—C309—C313—C312	176.1 (9)
Zn33—N307—C319—C320	171.2 (9)	C309—C313—C312—N305	−1.9 (19)
Zn33—N307—C323—C322	−170.2 (9)	C336—N312—C332—C333	3.5 (10)
N312—C332—C333—C334	−1.9 (11)	C336—C335—C334—C326	−175.3 (5)
N309—C325—C327—C331	−156.2 (7)	C336—C335—C334—C333	2.0 (9)
N309—C325—C327—C328	23.7 (9)	C306—N302—C308—N304	−3.5 (12)
N309—C324—C321—C320	−13.3 (11)	C306—N302—C308—C316	175.2 (7)
N309—C324—C321—C322	167.2 (7)	C306—N303—C307—N304	−4.0 (12)
N308—C324—C321—C320	167.6 (7)	C306—N303—C307—C309	179.3 (7)
N308—C324—C321—C322	−11.9 (10)	C306—C303—C304—C305	179.6 (9)
N302—C308—C316—C315	0.8 (14)	C306—C303—C302—C301	−176.9 (10)
N302—C308—C316—C317	−177.6 (10)	C331—C327—C328—C329	−4.3 (13)
N302—C306—C303—C304	2.7 (14)	C332—N312—C336—C335	−2.4 (9)
N302—C306—C303—C302	−176.9 (9)	C321—C320—C319—N307	2.4 (17)
N310—C325—C327—C331	25.1 (9)	C321—C322—C323—N307	−3.0 (18)
N310—C325—C327—C328	−155.0 (7)	C311—N305—C312—C313	7.1 (17)
N304—C308—C316—C315	179.6 (9)	C333—C334—C326—N308	1.3 (8)
N304—C308—C316—C317	1.2 (13)	C333—C334—C326—N310	−179.4 (6)
N304—C307—C309—C310	178.4 (9)	C330—N311—C329—C328	−0.4 (17)
N304—C307—C309—C313	−2.0 (13)	C330—N311—C329—Zn51^iv	−173.7 (14)
N305—C311—C310—C309	0.3 (16)	C329—N311—C330—C331	−1.6 (12)
N303—C307—C309—C310	−4.6 (13)	C314—N306—C318—C317	−3 (2)
N303—C307—C309—C313	175.0 (9)	C305—N301—C301—C302	4.8 (18)
N303—C306—C303—C304	−175.5 (9)	C315—C316—C317—C318	−0.2 (18)
N303—C306—C303—C302	4.9 (13)	C310—C309—C313—C312	−4.3 (16)
N311—C329—C328—C327	3.3 (17)	C304—C303—C302—C301	3.4 (16)
N306—C314—C315—C316	−0.3 (17)	C320—C321—C322—C323	3.0 (15)
N306—C318—C317—C316	2 (2)	C313—C309—C310—C311	4.9 (15)
C335—C334—C326—N308	178.5 (5)	C319—N307—C323—C322	2.4 (17)
C335—C334—C326—N310	−2.2 (8)	C301—N301—C305—C304	−2.0 (16)
C335—C334—C333—C332	−0.9 (10)	C322—C321—C320—C319	−2.7 (14)
C334—C335—C336—N312	−0.3 (8)	C302—C303—C304—C305	−0.8 (15)
C326—N308—C324—N309	−1.3 (9)	C318—N306—C314—C315	1.8 (17)
C326—N308—C324—C321	177.8 (6)	C323—N307—C319—C320	−2.1 (16)
C326—N310—C325—N309	−2.5 (8)	C312—N305—C311—C310	−6.3 (15)
C326—N310—C325—C327	176.1 (5)	C328—C327—C331—C330	2.7 (11)
C326—C334—C333—C332	176.3 (6)	C317—C316—C315—C314	−0.5 (16)
C325—N309—C324—N308	0.9 (9)	Zn32^iii—N312—C336—C335	167.3 (4)
C325—N309—C324—C321	−178.2 (6)	Zn32^iii—N312—C332—C333	−167.0 (6)
C325—N310—C326—N308	2.0 (8)	Zn32—N305—C311—C310	171.6 (8)
C325—N310—C326—C334	−177.2 (5)	Zn32—N305—C312—C313	−170.6 (9)
C325—C327—C331—C330	−177.4 (6)	Zn41^iv—N311—C330—C331	171.5 (6)
C325—C327—C328—C329	175.8 (8)	Zn41^iv—N311—C329—C328	−172.8 (9)
N301—C305—C304—C303	0.0 (16)	Zn41—N301—C305—C304	168.3 (9)
N301—C301—C302—C303	−5.6 (19)	Zn41—N301—C301—C302	−164.1 (10)
C327—C331—C330—N311	0.4 (12)	Zn51^iv—N311—C330—C331	−165 (3)
C308—N302—C306—N303	−2.0 (12)	Zn51^iv—N311—C329—C328	173.3 (17)
C308—N302—C306—C303	180.0 (8)	Zn51—N301—C305—C304	−148.6 (11)
C308—N304—C307—N303	−0.8 (12)	Zn51—N301—C301—C302	157.5 (14)
C308—N304—C307—C309	175.9 (7)	Zn43—N306—C314—C315	175.6 (9)
C308—C316—C315—C314	−179.0 (9)	Zn43—N306—C318—C317	−174.5 (10)
C308—C316—C317—C318	178.3 (11)	Zn43—N307—C319—C320	−172.1 (8)
C324—N309—C325—N310	1.2 (9)	Zn43—N307—C323—C322	174.4 (10)
C324—N309—C325—C327	−177.4 (5)

Symmetry codes: (i) x, −y+1, z−1/2; (ii) x+1/2, y+1/2, z; (iii) x, −y+1, z+1/2; (iv) x−1/2, y−1/2, z.

catena-[bis(mu-2,4,6-tri(pyridin-4-yl)-1,3,5-triazine)-hexaiodo-tri-zinc (4_1_48c)

Crystal data

C36H24I6N12Zn3	F(000) = 5856
Mr = 1582.18	Dx = 1.368 Mg m^−3
Monoclinic, C2/c	Cu Kα radiation, λ = 1.54184 Å
a = 34.4353 (8) Å	Cell parameters from 9535 reflections
b = 15.0604 (3) Å	θ = 2.6–72.4°
c = 30.1558 (14) Å	µ = 20.23 mm^−1
β = 100.809 (3)°	T = 100 K
V = 15361.6 (9) Å^3	Block, colourless
Z = 8	0.15 × 0.13 × 0.07 mm

Data collection

Rigaku 007HF diffractometer equipped with Arc)Sec VHF Varimax confocal mirrors and a UG2 goniometer and HyPix Arc-100 detector	13987 independent reflections
Radiation source: Rotating anode, Rigaku 007 HF	9956 reflections with I > 2σ(I)
Arc)Sec VHF Varimax focusing mirrors monochromator	Rint = 0.036
Detector resolution: 10 pixels mm^-1	θmax = 68.2°, θmin = 2.6°
profile data from ω–scans	h = −36→41
Absorption correction: analytical CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.	k = −12→18
Tmin = 0.150, Tmax = 0.400	l = −36→36
54183 measured reflections

Refinement

Refinement on F^2	Primary atom site location: dual
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.050	H-atom parameters constrained
wR(F^2) = 0.162	w = 1/[σ^2(Fo^2) + (0.0893P)^2 + 13.1304P] where P = (Fo^2 + 2Fc^2)/3
S = 1.07	(Δ/σ)max = 0.001
13987 reflections	Δρmax = 1.06 e Å^−3
616 parameters	Δρmin = −0.75 e Å^−3
22 restraints

Special details

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 (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
I305	0.37895 (11)	1.2343 (2)	0.44565 (11)	0.1061 (9)	0.4881
I306	0.47501 (6)	1.15293 (14)	0.36272 (8)	0.0798 (5)	0.4881
I304	0.37501 (7)	0.65645 (13)	0.80877 (8)	0.1122 (5)	0.491 (3)
I301	0.11615 (3)	−0.23897 (5)	0.58111 (6)	0.2084 (8)	0.89
I303	0.26921 (7)	0.73388 (13)	0.70864 (8)	0.1120 (5)	0.491 (3)
Zn33	0.42023 (11)	1.1273 (3)	0.40710 (17)	0.0630 (10)	0.4881
I302	0.15552 (6)	−0.0679 (2)	0.47368 (7)	0.2130 (11)	0.89
Zn31	0.13220 (7)	−0.09078 (15)	0.54703 (8)	0.1347 (10)	0.89
Zn32	0.33032 (14)	0.6385 (3)	0.73248 (16)	0.0891 (8)	0.491 (3)
N310	0.48198 (13)	0.7311 (3)	0.52546 (15)	0.0801 (12)
N303	0.28082 (12)	0.0513 (2)	0.72445 (17)	0.0778 (13)
N312	0.43704 (15)	1.0222 (3)	0.45231 (18)	0.0825 (13)
N305	0.37946 (12)	−0.0520 (2)	0.86002 (17)	0.0803 (13)
N309	0.46461 (15)	0.6437 (3)	0.58419 (19)	0.0869 (15)
N308	0.42963 (14)	0.7764 (3)	0.56155 (18)	0.0827 (13)
N311	0.58289 (18)	0.4875 (4)	0.5471 (3)	0.112 (2)
N304	0.31897 (13)	0.1789 (2)	0.74966 (18)	0.0841 (14)
C334	0.44955 (15)	0.8708 (3)	0.50434 (19)	0.0710 (13)
N302	0.26730 (13)	0.1884 (3)	0.68556 (18)	0.0873 (14)
C326	0.45422 (17)	0.7868 (3)	0.5323 (2)	0.0767 (15)
C325	0.48673 (16)	0.6612 (3)	0.5535 (2)	0.0799 (16)
N306	0.3147 (2)	0.5043 (3)	0.7215 (3)	0.1128 (19)
N301	0.17266 (15)	−0.0305 (3)	0.5978 (2)	0.115 (2)
C321	0.41069 (19)	0.6874 (4)	0.6184 (2)	0.0881 (17)
C327	0.51925 (17)	0.5992 (4)	0.5506 (2)	0.0860 (17)
C335	0.47351 (16)	0.8903 (3)	0.4753 (2)	0.0806 (16)
H335	0.494956	0.852107	0.472718	0.097*
C330	0.56810 (19)	0.5360 (4)	0.5109 (3)	0.103 (2)
H330	0.578847	0.532108	0.484175	0.123*
C311	0.35005 (19)	−0.0905 (3)	0.8315 (2)	0.0945 (19)
H311	0.344947	−0.151599	0.835828	0.113*
C336	0.46667 (15)	0.9672 (3)	0.4487 (2)	0.0785 (14)
H336	0.483400	0.980299	0.427874	0.094*
C307	0.31030 (14)	0.0929 (3)	0.7519 (2)	0.0791 (15)
C309	0.33327 (14)	0.0419 (3)	0.7904 (2)	0.0771 (15)
C303	0.23114 (15)	0.0568 (3)	0.6583 (2)	0.0882 (18)
C324	0.43631 (17)	0.7030 (4)	0.5860 (2)	0.0856 (17)
C310	0.32688 (16)	−0.0473 (3)	0.7967 (2)	0.0910 (19)
H310	0.306608	−0.078125	0.776874	0.109*
C331	0.53587 (18)	0.5939 (4)	0.5132 (3)	0.094 (2)
H331	0.525651	0.629890	0.487850	0.113*
C308	0.29562 (16)	0.2237 (3)	0.7161 (2)	0.0841 (16)
N307	0.3608 (2)	0.6567 (4)	0.6796 (2)	0.1136 (19)
C306	0.26137 (14)	0.1013 (3)	0.6911 (2)	0.0781 (15)
C332	0.4154 (2)	1.0052 (4)	0.4826 (3)	0.0988 (19)
H332	0.395650	1.046871	0.486509	0.119*
C333	0.4199 (2)	0.9293 (5)	0.5094 (3)	0.104 (2)
H333	0.403135	0.918262	0.530480	0.125*
C302	0.22385 (19)	−0.0324 (3)	0.6618 (3)	0.111 (3)
H302	0.239285	−0.066268	0.685261	0.134*
C320	0.4194 (3)	0.6258 (6)	0.6526 (3)	0.128 (3)
H320	0.443399	0.593320	0.656269	0.153*
C301	0.1945 (2)	−0.0727 (4)	0.6316 (3)	0.135 (4)
H301	0.189642	−0.134095	0.635352	0.162*
C316	0.30184 (18)	0.3215 (3)	0.7166 (2)	0.0910 (18)
C304	0.20858 (18)	0.1020 (4)	0.6223 (2)	0.101 (2)
H304	0.212975	0.163225	0.617382	0.121*
C305	0.1794 (2)	0.0550 (4)	0.5937 (3)	0.112 (3)
H305	0.163314	0.086394	0.569790	0.135*
C314	0.2864 (3)	0.4691 (5)	0.6917 (4)	0.134 (3)
H314	0.270503	0.507783	0.670887	0.161*
C322	0.3752 (3)	0.7325 (5)	0.6155 (3)	0.123 (3)
H322	0.367260	0.774744	0.592187	0.148*
C329	0.5685 (3)	0.4958 (7)	0.5834 (4)	0.149 (4)
H329	0.581497	0.464249	0.609211	0.178*
C313	0.3615 (2)	0.0828 (4)	0.8213 (3)	0.129 (3)
H313	0.366038	0.144596	0.818720	0.155*
C315	0.2778 (2)	0.3776 (4)	0.6884 (3)	0.127 (3)
H315	0.255961	0.355725	0.667260	0.152*
C317	0.3319 (3)	0.3590 (4)	0.7481 (3)	0.131 (3)
H317	0.348598	0.323171	0.769558	0.157*
C312	0.3833 (2)	0.0357 (4)	0.8561 (3)	0.120 (3)
H312	0.401728	0.066463	0.878184	0.144*
C318	0.3368 (3)	0.4503 (5)	0.7474 (4)	0.156 (4)
H318	0.358432	0.474694	0.767972	0.187*
C328	0.5353 (3)	0.5475 (6)	0.5884 (3)	0.137 (3)
H328	0.524709	0.547276	0.615294	0.164*
C319	0.3934 (3)	0.6110 (6)	0.6815 (4)	0.139 (3)
H319	0.399433	0.565877	0.703715	0.167*
C323	0.3518 (3)	0.7163 (5)	0.6460 (4)	0.127 (3)
H323	0.327813	0.748650	0.643532	0.152*
I401	0.1194 (2)	−0.2490 (6)	0.6046 (3)	0.100 (3)	0.06
Zn41	0.1267 (7)	−0.1053 (11)	0.5583 (5)	0.064 (5)	0.06
I402	0.1445 (5)	−0.0824 (11)	0.4815 (6)	0.133 (8)	0.06
I403	0.25457 (11)	0.71928 (15)	0.68475 (18)	0.1985 (19)	0.479 (3)
Zn42	0.31784 (18)	0.6413 (3)	0.7184 (2)	0.143 (2)	0.479 (3)
I404	0.35696 (15)	0.67325 (19)	0.79753 (13)	0.2052 (19)	0.479 (3)
I406	0.47717 (9)	1.1499 (2)	0.36734 (12)	0.1447 (13)	0.5119
Zn43	0.41947 (16)	1.1195 (4)	0.4047 (2)	0.102 (2)	0.5119
I405	0.38551 (10)	1.23866 (19)	0.44224 (13)	0.1021 (9)	0.5119
I501	0.0959 (3)	−0.2270 (6)	0.6002 (3)	0.080*	0.05
I502	0.1492 (4)	−0.1099 (12)	0.4899 (5)	0.080*	0.05
Zn51	0.1293 (8)	−0.111 (2)	0.5683 (11)	0.080*	0.05
I503	0.2374 (4)	0.6930 (11)	0.6473 (5)	0.080*	0.0305 (9)
I504	0.3219 (4)	0.7049 (9)	0.7734 (5)	0.080*	0.0305 (9)
Zn52	0.2982 (9)	0.641 (2)	0.6915 (11)	0.080*	0.0305 (9)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
I305	0.146 (2)	0.0675 (12)	0.0961 (11)	0.0353 (12)	−0.0004 (12)	0.0049 (8)
I306	0.0752 (7)	0.0800 (9)	0.0777 (8)	−0.0114 (6)	−0.0019 (6)	−0.0081 (6)
I304	0.1582 (11)	0.0613 (6)	0.1042 (8)	−0.0133 (6)	−0.0089 (8)	−0.0054 (5)
I301	0.1686 (8)	0.0568 (3)	0.3212 (16)	0.0027 (4)	−0.1566 (10)	−0.0169 (6)
I303	0.1232 (10)	0.0533 (6)	0.1589 (12)	0.0141 (5)	0.0247 (8)	0.0199 (6)
Zn33	0.0606 (15)	0.0455 (15)	0.073 (2)	0.0012 (10)	−0.0132 (13)	−0.0012 (12)
I302	0.1223 (11)	0.292 (3)	0.1941 (13)	0.0646 (12)	−0.0498 (8)	−0.1444 (15)
Zn31	0.1011 (11)	0.0783 (12)	0.184 (2)	0.0300 (8)	−0.0769 (13)	−0.0444 (12)
Zn32	0.1034 (15)	0.0437 (10)	0.1113 (16)	−0.0057 (9)	−0.0026 (12)	0.0050 (9)
N310	0.082 (3)	0.061 (2)	0.080 (3)	0.011 (2)	−0.028 (2)	0.003 (2)
N303	0.071 (2)	0.0374 (16)	0.109 (3)	0.0041 (15)	−0.025 (2)	−0.0032 (18)
N312	0.092 (3)	0.063 (2)	0.081 (3)	0.011 (2)	−0.014 (3)	0.004 (2)
N305	0.080 (2)	0.0416 (18)	0.102 (3)	0.0006 (17)	−0.028 (2)	−0.0043 (19)
N309	0.083 (3)	0.059 (2)	0.101 (4)	−0.005 (2)	−0.029 (3)	0.009 (2)
N308	0.081 (3)	0.063 (2)	0.089 (3)	0.007 (2)	−0.023 (3)	0.003 (2)
N311	0.088 (3)	0.075 (3)	0.146 (6)	0.018 (3)	−0.047 (4)	−0.015 (4)
N304	0.079 (2)	0.0396 (18)	0.116 (4)	0.0030 (17)	−0.027 (2)	−0.001 (2)
C334	0.071 (3)	0.054 (2)	0.077 (3)	0.010 (2)	−0.012 (3)	0.006 (2)
N302	0.084 (3)	0.0416 (19)	0.119 (4)	0.0083 (18)	−0.025 (3)	0.001 (2)
C326	0.075 (3)	0.062 (3)	0.077 (3)	0.000 (2)	−0.026 (3)	0.001 (2)
C325	0.071 (3)	0.060 (3)	0.092 (4)	−0.002 (2)	−0.026 (3)	0.000 (3)
N306	0.133 (5)	0.044 (2)	0.158 (6)	−0.007 (3)	0.019 (4)	−0.003 (3)
N301	0.092 (3)	0.060 (3)	0.162 (5)	0.020 (2)	−0.061 (3)	−0.023 (3)
C321	0.092 (4)	0.060 (3)	0.102 (4)	−0.007 (3)	−0.007 (3)	0.001 (3)
C327	0.079 (3)	0.059 (3)	0.102 (4)	0.001 (2)	−0.029 (3)	0.000 (3)
C335	0.075 (3)	0.061 (3)	0.089 (4)	0.006 (2)	−0.030 (3)	0.000 (3)
C330	0.096 (4)	0.062 (3)	0.129 (5)	0.005 (3)	−0.036 (4)	−0.002 (3)
C311	0.109 (4)	0.047 (2)	0.106 (4)	−0.005 (2)	−0.034 (3)	−0.002 (3)
C336	0.070 (3)	0.066 (3)	0.086 (3)	0.006 (2)	−0.019 (3)	0.004 (2)
C307	0.067 (3)	0.043 (2)	0.112 (4)	0.0012 (19)	−0.021 (3)	0.000 (2)
C309	0.064 (2)	0.043 (2)	0.109 (4)	0.0038 (18)	−0.023 (3)	0.001 (2)
C303	0.072 (3)	0.050 (2)	0.123 (5)	0.014 (2)	−0.030 (3)	−0.009 (3)
C324	0.086 (3)	0.063 (3)	0.091 (4)	0.000 (3)	−0.025 (3)	0.000 (3)
C310	0.084 (3)	0.050 (2)	0.117 (4)	−0.007 (2)	−0.040 (3)	−0.002 (3)
C331	0.082 (3)	0.065 (3)	0.118 (5)	0.015 (3)	−0.025 (4)	0.001 (3)
C308	0.076 (3)	0.045 (2)	0.119 (5)	0.004 (2)	−0.013 (3)	0.000 (3)
N307	0.151 (5)	0.062 (3)	0.129 (5)	−0.007 (3)	0.028 (4)	0.001 (3)
C306	0.070 (3)	0.046 (2)	0.105 (4)	0.0073 (19)	−0.019 (3)	−0.005 (2)
C332	0.112 (5)	0.078 (4)	0.103 (5)	0.037 (3)	0.013 (4)	0.020 (3)
C333	0.114 (5)	0.088 (4)	0.108 (5)	0.037 (4)	0.015 (4)	0.021 (4)
C302	0.100 (4)	0.048 (3)	0.154 (6)	0.010 (3)	−0.058 (4)	−0.002 (3)
C320	0.125 (6)	0.112 (6)	0.145 (7)	0.018 (5)	0.022 (6)	0.033 (5)
C301	0.109 (4)	0.054 (3)	0.200 (8)	0.012 (3)	−0.081 (5)	−0.024 (4)
C316	0.096 (4)	0.042 (2)	0.123 (5)	−0.004 (2)	−0.010 (3)	0.003 (3)
C304	0.097 (4)	0.058 (3)	0.123 (5)	0.011 (3)	−0.042 (4)	−0.011 (3)
C305	0.110 (4)	0.063 (3)	0.131 (5)	0.025 (3)	−0.059 (4)	−0.016 (3)
C314	0.122 (6)	0.060 (4)	0.204 (9)	0.020 (4)	−0.009 (6)	0.028 (5)
C322	0.162 (8)	0.074 (4)	0.132 (7)	0.012 (4)	0.024 (6)	0.019 (4)
C329	0.134 (7)	0.119 (7)	0.162 (9)	0.056 (6)	−0.049 (7)	0.030 (6)
C313	0.142 (6)	0.052 (3)	0.151 (6)	−0.009 (3)	−0.084 (5)	0.003 (3)
C315	0.117 (5)	0.049 (3)	0.187 (8)	0.004 (3)	−0.039 (5)	0.021 (4)
C317	0.148 (6)	0.058 (3)	0.155 (7)	−0.023 (4)	−0.054 (5)	0.015 (4)
C312	0.118 (5)	0.053 (3)	0.150 (6)	−0.010 (3)	−0.073 (5)	0.005 (3)
C318	0.183 (8)	0.052 (3)	0.198 (10)	−0.019 (4)	−0.053 (7)	−0.001 (5)
C328	0.141 (6)	0.129 (6)	0.126 (6)	0.064 (5)	−0.012 (5)	0.036 (5)
C319	0.162 (8)	0.093 (5)	0.168 (9)	0.014 (5)	0.044 (7)	0.039 (6)
C323	0.135 (6)	0.081 (4)	0.168 (8)	0.022 (4)	0.033 (6)	0.014 (5)
I401	0.056 (3)	0.081 (5)	0.138 (7)	0.011 (3)	−0.045 (4)	0.007 (4)
Zn41	0.093 (11)	0.028 (6)	0.048 (8)	−0.004 (5)	−0.043 (7)	−0.006 (6)
I402	0.112 (10)	0.080 (6)	0.167 (15)	0.013 (6)	−0.073 (9)	−0.034 (7)
I403	0.205 (3)	0.0649 (11)	0.363 (6)	0.0509 (14)	0.151 (3)	0.075 (2)
Zn42	0.196 (6)	0.0379 (11)	0.213 (6)	−0.010 (3)	0.086 (4)	0.000 (3)
I404	0.341 (5)	0.0971 (16)	0.205 (3)	−0.104 (2)	0.124 (3)	−0.0651 (17)
I406	0.1524 (19)	0.1274 (18)	0.1296 (18)	−0.0655 (13)	−0.0373 (12)	0.0167 (12)
Zn43	0.127 (3)	0.0520 (18)	0.101 (3)	−0.0104 (15)	−0.047 (2)	0.0058 (16)
I405	0.0898 (7)	0.0481 (7)	0.156 (2)	−0.0028 (5)	−0.0087 (9)	−0.0063 (8)

Geometric parameters (Å, º)

I305—Zn33	2.567 (5)	C311—H311	0.9500
I306—Zn33	2.539 (4)	C311—C310	1.361 (8)
I304—Zn32	2.531 (4)	C336—H336	0.9500
I301—Zn31	2.560 (3)	C307—C309	1.489 (7)
I303—Zn32	2.538 (5)	C309—C310	1.380 (7)
Zn33—N312	2.098 (6)	C309—C313	1.360 (7)
Zn33—N305^i	2.127 (7)	C303—C306	1.458 (7)
I302—Zn31	2.515 (4)	C303—C302	1.374 (8)
Zn31—N311^ii	2.068 (7)	C303—C304	1.389 (8)
Zn31—N301	2.076 (5)	C310—H310	0.9500
Zn32—N306	2.102 (7)	C331—H331	0.9500
Zn32—N307	2.085 (9)	C308—C316	1.489 (7)
N310—C326	1.316 (8)	N307—C319	1.309 (11)
N310—C325	1.341 (7)	N307—C323	1.345 (11)
N303—C307	1.340 (6)	N307—Zn42	2.063 (9)
N303—C306	1.331 (7)	N307—Zn52	2.26 (3)
N312—C336	1.334 (7)	C332—H332	0.9500
N312—C332	1.306 (9)	C332—C333	1.392 (9)
N312—Zn43	2.061 (7)	C333—H333	0.9500
N305—C311	1.332 (6)	C302—H302	0.9500
N305—C312	1.335 (7)	C302—C301	1.369 (8)
N305—Zn43^iii	2.013 (7)	C320—H320	0.9500
N309—C325	1.331 (8)	C320—C319	1.379 (13)
N309—C324	1.331 (8)	C301—H301	0.9500
N308—C326	1.340 (8)	C316—C315	1.363 (9)
N308—C324	1.325 (7)	C316—C317	1.386 (9)
N311—C330	1.333 (10)	C304—H304	0.9500
N311—C329	1.287 (13)	C304—C305	1.388 (8)
N311—Zn41^iv	2.04 (3)	C305—H305	0.9500
N311—Zn51^iv	2.18 (3)	C314—H314	0.9500
N304—C307	1.333 (6)	C314—C315	1.408 (10)
N304—C308	1.349 (7)	C322—H322	0.9500
C334—C326	1.514 (7)	C322—C323	1.351 (13)
C334—C335	1.344 (8)	C329—H329	0.9500
C334—C333	1.378 (8)	C329—C328	1.415 (14)
N302—C308	1.321 (7)	C313—H313	0.9500
N302—C306	1.344 (6)	C313—C312	1.368 (8)
C325—C327	1.474 (9)	C315—H315	0.9500
N306—C314	1.309 (11)	C317—H317	0.9500
N306—C318	1.276 (10)	C317—C318	1.385 (9)
N306—Zn42	2.068 (7)	C312—H312	0.9500
N306—Zn52	2.28 (4)	C318—H318	0.9500
N301—C301	1.311 (9)	C328—H328	0.9500
N301—C305	1.318 (8)	C319—H319	0.9500
N301—Zn41	2.119 (15)	C323—H323	0.9500
N301—Zn51	2.00 (3)	I401—Zn41	2.612 (14)
C321—C324	1.453 (10)	Zn41—I402	2.530 (17)
C321—C320	1.376 (11)	I403—Zn42	2.515 (6)
C321—C322	1.388 (11)	Zn42—I404	2.558 (7)
C327—C331	1.358 (10)	I406—Zn43	2.504 (6)
C327—C328	1.406 (9)	Zn43—I405	2.523 (6)
C335—H335	0.9500	I501—Zn51	2.39 (3)
C335—C336	1.402 (8)	I502—Zn51	2.58 (3)
C330—H330	0.9500	I503—Zn52	2.39 (3)
C330—C331	1.423 (9)	I504—Zn52	2.63 (3)
I306—Zn33—I305	132.3 (2)	C330—C331—H331	119.0
N312—Zn33—I305	106.7 (3)	N304—C308—C316	115.0 (5)
N312—Zn33—I306	108.4 (2)	N302—C308—N304	125.5 (4)
N312—Zn33—N305^i	95.7 (3)	N302—C308—C316	119.4 (5)
N305^i—Zn33—I305	106.5 (2)	C319—N307—Zn32	116.6 (6)
N305^i—Zn33—I306	101.1 (2)	C319—N307—C323	117.2 (8)
I302—Zn31—I301	126.96 (12)	C319—N307—Zn42	128.0 (6)
N311^ii—Zn31—I301	104.9 (3)	C319—N307—Zn52	140.7 (11)
N311^ii—Zn31—I302	108.7 (3)	C323—N307—Zn32	125.9 (6)
N311^ii—Zn31—N301	100.8 (2)	C323—N307—Zn42	114.5 (6)
N301—Zn31—I301	104.5 (2)	C323—N307—Zn52	95.6 (10)
N301—Zn31—I302	107.9 (3)	N303—C306—N302	125.5 (4)
I304—Zn32—I303	121.9 (2)	N303—C306—C303	116.5 (4)
N306—Zn32—I304	109.9 (3)	N302—C306—C303	118.0 (5)
N306—Zn32—I303	109.0 (3)	N312—C332—H332	118.3
N307—Zn32—I304	112.0 (3)	N312—C332—C333	123.5 (6)
N307—Zn32—I303	102.6 (3)	C333—C332—H332	118.3
N307—Zn32—N306	99.0 (3)	C334—C333—C332	117.6 (7)
C326—N310—C325	114.0 (6)	C334—C333—H333	121.2
C306—N303—C307	114.7 (4)	C332—C333—H333	121.2
C336—N312—Zn33	122.5 (5)	C303—C302—H302	119.8
C336—N312—Zn43	120.9 (5)	C301—C302—C303	120.3 (6)
C332—N312—Zn33	118.5 (4)	C301—C302—H302	119.8
C332—N312—C336	118.6 (5)	C321—C320—H320	119.8
C332—N312—Zn43	119.6 (4)	C321—C320—C319	120.4 (8)
C311—N305—Zn33^iii	121.7 (3)	C319—C320—H320	119.8
C311—N305—C312	116.7 (4)	N301—C301—C302	123.1 (6)
C311—N305—Zn43^iii	123.6 (4)	N301—C301—H301	118.5
C312—N305—Zn33^iii	121.5 (3)	C302—C301—H301	118.5
C312—N305—Zn43^iii	119.5 (4)	C315—C316—C308	122.6 (5)
C324—N309—C325	114.5 (5)	C315—C316—C317	117.5 (5)
C324—N308—C326	113.4 (5)	C317—C316—C308	119.8 (5)
Zn31^iv—N311—Zn51^iv	19.6 (8)	C303—C304—H304	121.1
C330—N311—Zn31^iv	119.9 (7)	C305—C304—C303	117.9 (6)
C330—N311—Zn41^iv	132.0 (9)	C305—C304—H304	121.1
C330—N311—Zn51^iv	139.2 (11)	N301—C305—C304	124.1 (5)
C329—N311—Zn31^iv	120.2 (5)	N301—C305—H305	118.0
C329—N311—C330	119.6 (7)	C304—C305—H305	118.0
C329—N311—Zn41^iv	108.4 (7)	N306—C314—H314	117.8
C329—N311—Zn51^iv	101.2 (10)	N306—C314—C315	124.3 (7)
Zn41^iv—N311—Zn51^iv	7.4 (10)	C315—C314—H314	117.8
C307—N304—C308	114.6 (4)	C321—C322—H322	120.0
C335—C334—C326	122.1 (5)	C323—C322—C321	119.9 (8)
C335—C334—C333	119.4 (5)	C323—C322—H322	120.0
C333—C334—C326	118.4 (6)	N311—C329—H329	116.9
C308—N302—C306	114.5 (4)	N311—C329—C328	126.3 (8)
N310—C326—N308	126.6 (5)	C328—C329—H329	116.9
N310—C326—C334	116.7 (6)	C309—C313—H313	119.7
N308—C326—C334	116.7 (5)	C309—C313—C312	120.6 (5)
N310—C325—C327	117.7 (7)	C312—C313—H313	119.7
N309—C325—N310	125.2 (5)	C316—C315—C314	118.0 (7)
N309—C325—C327	117.1 (5)	C316—C315—H315	121.0
C314—N306—Zn32	129.3 (5)	C314—C315—H315	121.0
C314—N306—Zn42	114.3 (5)	C316—C317—H317	120.9
C314—N306—Zn52	89.8 (9)	C318—C317—C316	118.1 (7)
C318—N306—Zn32	114.3 (5)	C318—C317—H317	120.9
C318—N306—C314	116.3 (6)	N305—C312—C313	122.1 (5)
C318—N306—Zn42	129.3 (6)	N305—C312—H312	119.0
C318—N306—Zn52	153.6 (10)	C313—C312—H312	119.0
C301—N301—Zn31	124.7 (4)	N306—C318—C317	125.6 (8)
C301—N301—C305	117.4 (5)	N306—C318—H318	117.2
C301—N301—Zn41	116.0 (6)	C317—C318—H318	117.2
C301—N301—Zn51	108.9 (10)	C327—C328—C329	114.9 (10)
C305—N301—Zn31	117.7 (4)	C327—C328—H328	122.6
C305—N301—Zn41	126.4 (6)	C329—C328—H328	122.6
C305—N301—Zn51	132.9 (10)	N307—C319—C320	122.7 (8)
C320—C321—C324	122.6 (7)	N307—C319—H319	118.7
C320—C321—C322	116.2 (8)	C320—C319—H319	118.7
C322—C321—C324	121.2 (6)	N307—C323—C322	123.4 (8)
C331—C327—C325	122.0 (6)	N307—C323—H323	118.3
C331—C327—C328	118.5 (6)	C322—C323—H323	118.3
C328—C327—C325	119.4 (8)	N311^ii—Zn41—N301	100.4 (8)
C334—C335—H335	120.2	N311^ii—Zn41—I401	121.0 (11)
C334—C335—C336	119.6 (5)	N311^ii—Zn41—I402	93.1 (8)
C336—C335—H335	120.2	N301—Zn41—I401	106.0 (7)
N311—C330—H330	120.8	N301—Zn41—I402	99.1 (8)
N311—C330—C331	118.5 (8)	I402—Zn41—I401	131.8 (10)
C331—C330—H330	120.8	N306—Zn42—I403	115.8 (3)
N305—C311—H311	118.1	N306—Zn42—I404	99.7 (3)
N305—C311—C310	123.7 (5)	N307—Zn42—N306	100.8 (3)
C310—C311—H311	118.2	N307—Zn42—I403	112.2 (3)
N312—C336—C335	121.0 (6)	N307—Zn42—I404	101.5 (3)
N312—C336—H336	119.5	I403—Zn42—I404	123.6 (3)
C335—C336—H336	119.5	N312—Zn43—I406	106.8 (3)
N303—C307—C309	118.1 (4)	N312—Zn43—I405	107.1 (3)
N304—C307—N303	125.0 (4)	N305^i—Zn43—N312	100.5 (3)
N304—C307—C309	116.7 (4)	N305^i—Zn43—I406	107.0 (3)
C310—C309—C307	122.2 (4)	N305^i—Zn43—I405	110.1 (3)
C313—C309—C307	120.5 (4)	I406—Zn43—I405	123.1 (3)
C313—C309—C310	117.3 (5)	N311^ii—Zn51—I501	103.5 (12)
C302—C303—C306	120.9 (5)	N311^ii—Zn51—I502	92.0 (12)
C302—C303—C304	117.1 (5)	N301—Zn51—N311^ii	99.5 (15)
C304—C303—C306	121.9 (5)	N301—Zn51—I501	129.8 (15)
N309—C324—C321	117.4 (5)	N301—Zn51—I502	95.7 (12)
N308—C324—N309	126.1 (7)	I501—Zn51—I502	127.0 (15)
N308—C324—C321	116.5 (6)	N306—Zn52—I503	130.0 (16)
C311—C310—C309	119.1 (5)	N306—Zn52—I504	86.9 (11)
C311—C310—H310	120.5	N307—Zn52—N306	89.0 (12)
C309—C310—H310	120.5	N307—Zn52—I503	129.7 (16)
C327—C331—C330	122.0 (6)	N307—Zn52—I504	88.5 (11)
C327—C331—H331	119.0	I503—Zn52—I504	119.2 (15)
Zn33—N312—C336—C335	−170.7 (4)	C324—C321—C322—C323	179.7 (7)
Zn33—N312—C332—C333	169.4 (6)	C310—C309—C313—C312	2.2 (13)
Zn33^iii—N305—C311—C310	−170.0 (6)	C331—C327—C328—C329	1.4 (12)
Zn33^iii—N305—C312—C313	169.0 (8)	C308—N304—C307—N303	−0.9 (10)
Zn31^iv—N311—C330—C331	−175.7 (4)	C308—N304—C307—C309	−175.6 (6)
Zn31^iv—N311—C329—C328	179.5 (9)	C308—N302—C306—N303	1.3 (9)
Zn31—N301—C301—C302	172.7 (7)	C308—N302—C306—C303	−178.8 (6)
Zn31—N301—C305—C304	−172.8 (7)	C308—C316—C315—C314	−180.0 (8)
Zn32—N306—C314—C315	−177.8 (8)	C308—C316—C317—C318	179.8 (10)
Zn32—N306—C318—C317	177.5 (11)	C306—N303—C307—N304	4.7 (9)
Zn32—N307—C319—C320	−170.4 (9)	C306—N303—C307—C309	179.3 (5)
Zn32—N307—C323—C322	171.9 (7)	C306—N302—C308—N304	3.1 (10)
N310—C325—C327—C331	−20.8 (7)	C306—N302—C308—C316	−173.1 (6)
N310—C325—C327—C328	155.3 (7)	C306—C303—C302—C301	177.7 (8)
N303—C307—C309—C310	4.5 (9)	C306—C303—C304—C305	−177.5 (7)
N303—C307—C309—C313	−174.9 (7)	C332—N312—C336—C335	3.1 (8)
N312—C332—C333—C334	1.9 (11)	C333—C334—C326—N310	177.8 (5)
N305—C311—C310—C309	−1.3 (12)	C333—C334—C326—N308	−2.1 (7)
N309—C325—C327—C331	159.9 (5)	C333—C334—C335—C336	−3.5 (8)
N309—C325—C327—C328	−24.0 (8)	C302—C303—C306—N303	−0.8 (10)
N311—C330—C331—C327	−1.7 (9)	C302—C303—C306—N302	179.4 (7)
N311—C329—C328—C327	−5.4 (17)	C302—C303—C304—C305	2.6 (11)
N304—C307—C309—C310	179.5 (6)	C320—C321—C324—N309	13.6 (9)
N304—C307—C309—C313	0.2 (10)	C320—C321—C324—N308	−165.2 (7)
N304—C308—C316—C315	−172.3 (8)	C320—C321—C322—C323	1.5 (12)
N304—C308—C316—C317	4.4 (11)	C301—N301—C305—C304	1.5 (14)
C334—C335—C336—N312	1.0 (8)	C316—C317—C318—N306	4 (2)
N302—C308—C316—C315	4.3 (12)	C304—C303—C306—N303	179.3 (7)
N302—C308—C316—C317	−179.0 (8)	C304—C303—C306—N302	−0.6 (10)
C326—N310—C325—N309	3.9 (7)	C304—C303—C302—C301	−2.3 (13)
C326—N310—C325—C327	−175.3 (4)	C305—N301—C301—C302	−1.1 (14)
C326—N308—C324—N309	1.4 (8)	C314—N306—C318—C317	−3.6 (18)
C326—N308—C324—C321	−179.9 (4)	C322—C321—C324—N309	−164.4 (6)
C326—C334—C335—C336	177.1 (4)	C322—C321—C324—N308	16.8 (8)
C326—C334—C333—C332	−178.5 (6)	C322—C321—C320—C319	0.5 (13)
C325—N310—C326—N308	−4.8 (7)	C329—N311—C330—C331	−1.9 (11)
C325—N310—C326—C334	175.3 (4)	C313—C309—C310—C311	−3.2 (11)
C325—N309—C324—N308	−2.2 (8)	C315—C316—C317—C318	−3.3 (15)
C325—N309—C324—C321	179.2 (5)	C317—C316—C315—C314	3.2 (14)
C325—C327—C331—C330	177.9 (5)	C312—N305—C311—C310	6.8 (11)
C325—C327—C328—C329	−174.9 (8)	C318—N306—C314—C315	3.5 (16)
N306—C314—C315—C316	−3.5 (16)	C328—C327—C331—C330	1.8 (10)
C321—C320—C319—N307	−3.5 (16)	C319—N307—C323—C322	−2.0 (14)
C321—C322—C323—N307	−0.9 (14)	C323—N307—C319—C320	4.1 (15)
C335—C334—C326—N310	−2.9 (7)	Zn41^iv—N311—C330—C331	177.6 (7)
C335—C334—C326—N308	177.2 (5)	Zn41^iv—N311—C329—C328	−173.9 (10)
C335—C334—C333—C332	2.2 (10)	Zn41—N301—C301—C302	−176.2 (11)
C330—N311—C329—C328	5.7 (16)	Zn41—N301—C305—C304	176.0 (11)
C311—N305—C312—C313	−7.8 (13)	Zn42—N306—C314—C315	−177.9 (9)
C336—N312—C332—C333	−4.5 (10)	Zn42—N306—C318—C317	178.0 (10)
C307—N303—C306—N302	−4.9 (9)	Zn42—N307—C319—C320	177.8 (8)
C307—N303—C306—C303	175.2 (6)	Zn42—N307—C323—C322	−176.5 (8)
C307—N304—C308—N302	−3.3 (10)	Zn43—N312—C336—C335	−166.8 (4)
C307—N304—C308—C316	173.0 (6)	Zn43—N312—C332—C333	165.5 (6)
C307—C309—C310—C311	177.4 (7)	Zn43^iii—N305—C311—C310	−169.1 (6)
C307—C309—C313—C312	−178.4 (8)	Zn43^iii—N305—C312—C313	168.3 (8)
C309—C313—C312—N305	3.5 (16)	Zn51^iv—N311—C330—C331	179.7 (14)
C303—C302—C301—N301	1.6 (15)	Zn51^iv—N311—C329—C328	−175.4 (13)
C303—C304—C305—N301	−2.3 (13)	Zn51—N301—C301—C302	−172.3 (13)
C324—N309—C325—N310	−0.7 (7)	Zn51—N301—C305—C304	170.1 (14)
C324—N309—C325—C327	178.5 (4)	Zn52—N306—C314—C315	179.1 (13)
C324—N308—C326—N310	2.4 (7)	Zn52—N306—C318—C317	−174 (2)
C324—N308—C326—C334	−177.7 (4)	Zn52—N307—C319—C320	147.3 (15)
C324—C321—C320—C319	−177.6 (8)	Zn52—N307—C323—C322	−159.6 (12)

Symmetry codes: (i) x, −y+1, z−1/2; (ii) x−1/2, y−1/2, z; (iii) x, −y+1, z+1/2; (iv) x+1/2, y+1/2, z.

(2',6'-dimethoxy-[1,1'-biphenyl]-2-yl)methanol (absorbed in crystalline sponge) (4_1_96a)

Crystal data

C108H72I18N36Zn9·0.633(C15H16O3)	F(000) = 18226
Mr = 4901.17	Dx = 1.353 Mg m^−3
Monoclinic, C2/c	Cu Kα radiation, λ = 1.54184 Å
a = 78.3675 (18) Å	Cell parameters from 15771 reflections
b = 14.9505 (2) Å	θ = 2.6–71.5°
c = 41.6842 (7) Å	µ = 19.40 mm^−1
β = 99.853 (2)°	T = 100 K
V = 48118.2 (15) Å^3	Block, light yellow
Z = 8	0.17 × 0.12 × 0.06 mm

Data collection

Rigaku 007HF equipped with Varimax confocal mirrors and a UG2 goniometer and HyPix 6000HE detector diffractometer	43548 independent reflections
Radiation source: Rotating anode, Rigaku 007 HF	31204 reflections with I > 2σ(I)
Varimax focusing mirrors monochromator	Rint = 0.095
Detector resolution: 10 pixels mm^-1	θmax = 68.3°, θmin = 2.2°
profile data from ω–scans	h = −94→94
Absorption correction: analytical CrysAlisPro 1.171.41.89a (Rigaku Oxford Diffraction, 2020) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.	k = −18→17
Tmin = 0.096, Tmax = 0.399	l = −49→50
148464 measured reflections

Refinement

Refinement on F^2	Primary atom site location: dual
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.167	H-atom parameters constrained
wR(F^2) = 0.437	w = 1/[σ^2(Fo^2) + (0.1569P)^2 + 4146.2759P] where P = (Fo^2 + 2Fc^2)/3
S = 1.05	(Δ/σ)max = 0.002
43548 reflections	Δρmax = 1.64 e Å^−3
1906 parameters	Δρmin = −1.75 e Å^−3
1000 restraints

Special details

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 (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
I317	0.89768 (2)	0.02429 (10)	0.59109 (5)	0.0827 (5)
I304	0.41364 (7)	0.4977 (3)	0.74037 (17)	0.0612 (17)	0.59 (3)
I309	0.54879 (3)	0.89098 (13)	0.71658 (5)	0.1008 (7)
I318	0.89381 (3)	0.10214 (12)	0.48753 (6)	0.0988 (7)
I301	0.37886 (7)	0.4001 (3)	0.39943 (16)	0.0794 (14)	0.70 (2)
I303	0.36476 (6)	0.3446 (6)	0.74370 (19)	0.0769 (18)	0.59 (3)
I411	0.72876 (19)	0.4798 (10)	0.7617 (6)	0.196 (8)	0.43 (2)
I310	0.60214 (4)	0.97237 (11)	0.76615 (5)	0.1192 (10)
I314	0.74670 (15)	−0.4779 (6)	0.8970 (2)	0.092 (2)	0.69 (4)
I302	0.43365 (9)	0.5011 (3)	0.43253 (11)	0.0867 (16)	0.70 (2)
I306	0.55898 (6)	0.0370 (2)	0.84120 (10)	0.0677 (13)	0.562 (10)
I305	0.55877 (7)	0.0349 (3)	0.94696 (8)	0.0717 (13)	0.562 (10)
I408	0.5817 (3)	0.9808 (8)	1.0591 (4)	0.1147 (19)	0.4043
I313	0.69794 (9)	−0.3298 (8)	0.9065 (2)	0.103 (3)	0.69 (4)
I412	0.72881 (15)	0.4308 (9)	0.6557 (5)	0.151 (5)	0.43 (2)
I407	0.53274 (19)	0.8317 (13)	1.0682 (3)	0.134 (6)	0.4043
I315	0.71758 (7)	−0.3863 (4)	0.55730 (16)	0.0861 (15)	0.514 (3)
I316	0.77129 (14)	−0.4839 (5)	0.60026 (15)	0.109 (2)	0.514 (3)
Zn35	0.57874 (5)	0.85781 (18)	0.74739 (7)	0.0715 (10)
Zn32	0.39636 (8)	0.3532 (5)	0.73782 (17)	0.049 (3)	0.59 (3)
Zn44	0.5638 (3)	0.8395 (16)	1.0587 (5)	0.0678 (19)	0.4043
Zn37	0.72888 (12)	−0.3352 (6)	0.8965 (2)	0.060 (3)	0.69 (4)
Zn31	0.40997 (11)	0.3823 (5)	0.42391 (15)	0.0623 (15)	0.70 (2)
Zn39	0.88472 (5)	0.12100 (18)	0.54282 (9)	0.0741 (9)
Zn36	0.71782 (14)	0.3994 (8)	0.7089 (5)	0.147 (11)	0.43 (2)
Zn33	0.54779 (9)	0.0956 (4)	0.89144 (17)	0.0511 (17)	0.562 (10)
Zn38	0.74833 (14)	−0.3649 (6)	0.5866 (2)	0.074 (4)	0.514 (3)
N310	0.4603 (3)	−0.0354 (10)	0.8710 (4)	0.057 (4)
N314	0.5580 (2)	0.5584 (9)	0.8659 (3)	0.049 (4)
N320	0.6303 (2)	0.5288 (9)	0.6915 (3)	0.045 (4)
N309	0.4325 (2)	0.0147 (9)	0.8469 (4)	0.052 (3)
N326	0.7278 (2)	−0.0699 (10)	0.7029 (4)	0.053 (4)
N302	0.4019 (3)	0.2089 (9)	0.5786 (4)	0.058 (4)
N315	0.5564 (2)	0.5582 (8)	0.9225 (3)	0.048 (4)
N316	0.5642 (2)	0.6921 (8)	0.8980 (3)	0.051 (4)
N304	0.3952 (2)	0.0719 (9)	0.6015 (4)	0.055 (4)
N305	0.3876 (3)	−0.2435 (10)	0.5540 (5)	0.067 (5)
N321	0.6025 (2)	0.4781 (11)	0.6679 (4)	0.056 (4)
N313	0.5500 (3)	0.2348 (10)	0.8898 (5)	0.065 (4)
N307	0.4098 (3)	0.2696 (11)	0.7725 (4)	0.059 (5)
N318	0.5743 (3)	0.7858 (10)	0.7886 (4)	0.069 (5)
N319	0.5899 (3)	0.7583 (9)	0.7237 (4)	0.054 (4)
N323	0.5785 (3)	0.2354 (11)	0.5911 (4)	0.064 (5)
N308	0.4575 (3)	0.0977 (11)	0.8400 (4)	0.060 (4)
C360	0.6134 (3)	0.5358 (9)	0.6845 (4)	0.041 (4)
N327	0.7245 (3)	−0.0549 (10)	0.7593 (4)	0.059 (4)
N328	0.7331 (2)	−0.1928 (10)	0.7374 (4)	0.054 (4)
N303	0.3962 (3)	0.0853 (11)	0.5447 (4)	0.066 (5)
N330	0.7461 (3)	−0.2972 (11)	0.6301 (4)	0.074 (6)
N324	0.6916 (3)	0.4152 (11)	0.6978 (6)	0.071 (5)
N306	0.3989 (3)	0.2872 (11)	0.6948 (5)	0.071 (5)
N333	0.7696 (3)	0.0260 (13)	0.5090 (4)	0.066 (5)
N335	0.7433 (3)	0.2540 (12)	0.4291 (4)	0.062 (5)
N301	0.4103 (3)	0.3124 (11)	0.4672 (4)	0.076 (5)
N325	0.7203 (3)	0.2588 (12)	0.7146 (5)	0.069 (5)
N312	0.5216 (3)	0.0768 (13)	0.8803 (6)	0.075 (6)
C321	0.4292 (3)	0.1490 (11)	0.8137 (5)	0.052 (5)
C345	0.5614 (3)	0.6906 (12)	0.9549 (4)	0.050 (5)
N322	0.6274 (2)	0.3956 (11)	0.6596 (4)	0.055 (4)
N332	0.7980 (3)	−0.0206 (10)	0.5319 (4)	0.059 (5)
C363	0.5991 (3)	0.3486 (11)	0.6335 (4)	0.053 (5)
C324	0.4403 (3)	0.0859 (10)	0.8344 (4)	0.049 (4)
C342	0.5555 (3)	0.5166 (11)	0.8927 (4)	0.050 (4)
C381	0.7282 (3)	−0.1867 (13)	0.7932 (5)	0.052 (5)
C307	0.3938 (3)	0.0362 (12)	0.5699 (5)	0.058 (5)
C309	0.3915 (3)	−0.0602 (12)	0.5665 (5)	0.056 (5)
C361	0.6107 (3)	0.4106 (13)	0.6552 (5)	0.050 (5)
N311	0.4215 (3)	−0.2759 (11)	0.9005 (4)	0.064 (4)
N317	0.5638 (3)	0.7828 (11)	1.0134 (4)	0.069 (6)
N329	0.7294 (3)	−0.2747 (12)	0.8524 (4)	0.063 (5)
N336	0.8583 (3)	0.1058 (13)	0.5369 (5)	0.076 (6)
C352	0.5666 (3)	0.6968 (11)	0.8421 (4)	0.053 (5)
C325	0.4434 (3)	−0.0418 (12)	0.8639 (4)	0.054 (4)
C356	0.5886 (3)	0.6386 (13)	0.6868 (5)	0.057 (5)
H356	0.581937	0.603699	0.670086	0.069*
C338	0.5540 (3)	0.3698 (12)	0.9201 (5)	0.063 (5)
H338	0.554895	0.398233	0.940743	0.075*
C303	0.4036 (3)	0.2188 (12)	0.5216 (4)	0.061 (5)
C304	0.4062 (3)	0.3119 (13)	0.5229 (5)	0.064 (5)
H304	0.405778	0.344956	0.542159	0.076*
C357	0.6055 (3)	0.6155 (12)	0.6976 (4)	0.046 (4)
C380	0.7324 (3)	−0.1545 (11)	0.7095 (5)	0.054 (5)
C354	0.5762 (4)	0.8258 (13)	0.8181 (5)	0.069 (7)
H354	0.580468	0.885183	0.820794	0.083*
C316	0.3988 (3)	0.1995 (12)	0.6353 (4)	0.057 (5)
N334	0.7936 (2)	0.1088 (12)	0.4988 (5)	0.064 (5)
C378	0.7249 (3)	−0.0213 (13)	0.7288 (5)	0.059 (5)
C306	0.4005 (3)	0.1705 (12)	0.5496 (5)	0.058 (5)
C308	0.3986 (3)	0.1542 (11)	0.6038 (5)	0.055 (5)
C388	0.7371 (3)	−0.2069 (11)	0.6818 (5)	0.051 (5)
C343	0.5606 (3)	0.6455 (11)	0.9235 (4)	0.050 (4)
N331	0.7605 (4)	−0.2630 (14)	0.5650 (6)	0.089 (6)
C315	0.4029 (4)	0.2935 (14)	0.6408 (5)	0.069 (6)
H315	0.405866	0.328091	0.623405	0.082*
C339	0.5530 (3)	0.4177 (11)	0.8915 (5)	0.052 (4)
C341	0.5482 (3)	0.2828 (12)	0.8631 (6)	0.066 (5)
H341	0.545591	0.252446	0.842850	0.079*
C344	0.5625 (3)	0.6477 (11)	0.8696 (4)	0.050 (4)
C327	0.4359 (3)	−0.1218 (13)	0.8756 (5)	0.058 (4)
C379	0.7287 (3)	−0.1422 (12)	0.7619 (5)	0.052 (4)
C362	0.6369 (3)	0.4556 (12)	0.6784 (4)	0.051 (5)
C364	0.5828 (3)	0.3349 (13)	0.6349 (5)	0.064 (6)
H364	0.577985	0.362462	0.651826	0.076*
C355	0.5808 (3)	0.7098 (13)	0.6990 (5)	0.055 (5)
H355	0.569223	0.725303	0.690244	0.066*
C329	0.4121 (4)	−0.2167 (14)	0.8808 (5)	0.071 (5)
H329	0.400058	−0.228289	0.875208	0.085*
C334	0.4859 (3)	0.0501 (14)	0.8675 (6)	0.066 (6)
C305	0.4095 (3)	0.3529 (13)	0.4953 (5)	0.063 (5)
H305	0.411461	0.415627	0.496263	0.076*
C320	0.4126 (3)	0.1374 (15)	0.8064 (5)	0.063 (6)
H320	0.407305	0.088262	0.815240	0.076*
C389	0.7412 (3)	−0.2939 (13)	0.6843 (6)	0.068 (6)
H389	0.740587	−0.324299	0.704109	0.082*
C348	0.5690 (3)	0.8184 (12)	0.9884 (5)	0.063 (6)
H348	0.574197	0.876043	0.990754	0.075*
C351	0.5649 (4)	0.6574 (11)	0.8111 (5)	0.068 (7)
H351	0.561207	0.596991	0.808134	0.081*
C353	0.5719 (4)	0.7806 (13)	0.8437 (5)	0.070 (7)
H353	0.572741	0.810971	0.863955	0.084*
C397	0.7773 (3)	0.0903 (17)	0.4945 (5)	0.067 (6)
C382	0.7240 (4)	−0.1411 (15)	0.8196 (5)	0.072 (7)
H382	0.720797	−0.079755	0.818038	0.086*
C337	0.5536 (3)	0.2780 (13)	0.9168 (6)	0.072 (6)
H337	0.556221	0.243633	0.936231	0.086*
C401	0.7367 (4)	0.2032 (18)	0.4494 (6)	0.079 (7)
H401	0.724569	0.203678	0.449334	0.094*
C406	0.8226 (4)	0.0727 (17)	0.5247 (6)	0.076 (7)
C319	0.4025 (3)	0.1974 (16)	0.7853 (5)	0.069 (7)
H319	0.390352	0.187919	0.779867	0.083*
C398	0.8038 (3)	0.0527 (17)	0.5171 (5)	0.068 (6)
C375	0.7228 (3)	0.0747 (14)	0.7247 (6)	0.064 (6)
C311	0.3864 (4)	−0.1866 (13)	0.5288 (6)	0.080 (6)
H311	0.383976	−0.207921	0.507027	0.096*
C314	0.4026 (4)	0.3316 (14)	0.6686 (5)	0.070 (6)
H314	0.405203	0.393634	0.670737	0.085*
C323	0.4264 (3)	0.2841 (15)	0.7828 (5)	0.065 (6)
H323	0.431452	0.335696	0.775004	0.078*
C326	0.4667 (3)	0.0332 (13)	0.8589 (5)	0.062 (4)
C370	0.6559 (3)	0.4405 (13)	0.6853 (5)	0.057 (5)
C365	0.5725 (4)	0.2818 (17)	0.6127 (6)	0.080 (8)
H365	0.560432	0.279079	0.613305	0.096*
C396	0.7813 (3)	−0.0308 (15)	0.5262 (5)	0.062 (6)
C340	0.5500 (3)	0.3749 (11)	0.8626 (5)	0.057 (5)
H340	0.549054	0.406765	0.842625	0.069*
C359	0.6067 (4)	0.7413 (14)	0.7332 (6)	0.068 (6)
H359	0.613261	0.778335	0.749354	0.081*
C400	0.7476 (3)	0.1479 (14)	0.4714 (5)	0.061 (6)
H400	0.742700	0.109538	0.485598	0.074*
C349	0.5675 (3)	0.7766 (13)	0.9583 (6)	0.064 (6)
H349	0.570597	0.807252	0.940252	0.077*
C350	0.5684 (4)	0.7040 (14)	0.7857 (5)	0.077 (8)
H350	0.566574	0.676619	0.764802	0.092*
O1A	0.5051 (3)	0.2559 (14)	0.8004 (6)	0.070 (7)	0.633
H1A	0.501805	0.213899	0.811352	0.104*	0.633
C310	0.3887 (4)	−0.0956 (13)	0.5354 (6)	0.070 (6)
H310	0.388333	−0.055794	0.517499	0.084*
C346	0.5566 (4)	0.6518 (14)	0.9810 (5)	0.079 (8)
H346	0.552292	0.592285	0.979427	0.095*
C318	0.3953 (4)	0.1992 (14)	0.6915 (5)	0.077 (6)
H318	0.392664	0.166617	0.709558	0.092*
C328	0.4182 (3)	−0.1401 (15)	0.8678 (5)	0.066 (5)
H328	0.410640	−0.101427	0.854061	0.080*
C317	0.3953 (4)	0.1552 (15)	0.6620 (5)	0.078 (6)
H317	0.392939	0.092895	0.660576	0.093*
C335	0.4958 (4)	0.012 (2)	0.8922 (8)	0.097 (10)
H335	0.490717	−0.026534	0.905976	0.116*
C399	0.7651 (3)	0.1490 (14)	0.4725 (5)	0.062 (5)
C7A	0.4679 (4)	0.4525 (12)	0.7584 (6)	0.052 (7)	0.633
O2A	0.4768 (3)	0.4716 (15)	0.7082 (6)	0.076 (7)	0.633
C4A	0.4655 (3)	0.3546 (13)	0.7506 (7)	0.054 (7)	0.633
C376	0.7216 (4)	0.1131 (13)	0.6926 (6)	0.082 (8)
H376	0.721973	0.076197	0.674154	0.098*
C390	0.7464 (4)	−0.3418 (15)	0.6585 (6)	0.076 (7)
H390	0.749909	−0.402528	0.660827	0.091*
C385	0.7332 (4)	−0.2776 (16)	0.7981 (5)	0.075 (7)
H385	0.736256	−0.310859	0.780535	0.090*
C368	0.6837 (3)	0.471 (2)	0.7157 (10)	0.118 (14)
H368	0.690635	0.501042	0.733252	0.141*
C358	0.6151 (3)	0.6698 (18)	0.7201 (6)	0.075 (7)
H358	0.627157	0.659667	0.726765	0.089*
C313	0.3917 (4)	−0.1202 (12)	0.5915 (6)	0.073 (6)
H313	0.392887	−0.100237	0.613429	0.087*
C302	0.4047 (4)	0.1763 (12)	0.4927 (5)	0.088 (7)
H302	0.403396	0.113242	0.490744	0.105*
C393	0.7744 (4)	−0.1113 (19)	0.5395 (7)	0.084 (6)
C312	0.3900 (3)	−0.2116 (12)	0.5840 (6)	0.069 (5)
H312	0.390583	−0.252922	0.601464	0.082*
C333	0.4939 (3)	0.103 (3)	0.8484 (8)	0.102 (11)
H333	0.487533	0.131626	0.829864	0.123*
C404	0.8508 (4)	0.045 (3)	0.5550 (7)	0.106 (12)
H404	0.857931	0.015922	0.572723	0.127*
C377	0.7199 (4)	0.2068 (18)	0.6892 (7)	0.101 (10)
H377	0.718495	0.232590	0.668089	0.122*
C384	0.7337 (3)	−0.3171 (16)	0.8268 (5)	0.068 (6)
H384	0.737223	−0.377876	0.829084	0.082*
C3A	0.4518 (3)	0.3271 (14)	0.7272 (6)	0.051 (7)	0.633
H3A	0.444529	0.370527	0.715126	0.061*	0.633
C2A	0.4487 (4)	0.2365 (15)	0.7209 (7)	0.059 (7)	0.633
H2A	0.439072	0.217811	0.705180	0.070*	0.633
C5A	0.4768 (3)	0.2923 (16)	0.7679 (7)	0.065 (7)	0.633
O3A	0.4585 (3)	0.4282 (15)	0.8079 (6)	0.069 (6)	0.633
C331	0.4459 (4)	−0.1871 (15)	0.8938 (7)	0.082 (6)
H331	0.458171	−0.182802	0.897162	0.098*
C347	0.5579 (4)	0.6979 (13)	1.0105 (5)	0.089 (10)
H347	0.554694	0.668844	1.028813	0.107*
C374	0.7214 (4)	0.1357 (16)	0.7504 (7)	0.087 (9)
H374	0.720755	0.114211	0.771652	0.105*
C392	0.7575 (4)	−0.1397 (17)	0.5298 (5)	0.077 (5)
H392	0.750250	−0.105648	0.513591	0.092*
C336	0.5133 (4)	0.026 (2)	0.8986 (8)	0.099 (10)
H336	0.519838	−0.001471	0.917230	0.118*
C369	0.6662 (4)	0.4863 (17)	0.7106 (8)	0.095 (10)
H369	0.661210	0.527193	0.723820	0.114*
C383	0.7245 (4)	−0.1882 (16)	0.8484 (5)	0.080 (8)
H383	0.721324	−0.157623	0.866407	0.097*
C373	0.7209 (3)	0.2290 (14)	0.7438 (6)	0.065 (6)
H373	0.721032	0.270182	0.761218	0.078*
C322	0.4370 (3)	0.2280 (15)	0.8044 (7)	0.075 (7)
H322	0.448784	0.242158	0.812458	0.090*
C8A	0.4736 (4)	0.5099 (14)	0.7363 (7)	0.058 (7)	0.633
C467	0.6054 (10)	0.262 (4)	0.627 (3)	0.076 (9)	0.164
H467	0.616867	0.244134	0.636068	0.091*	0.164
C387	0.7372 (4)	−0.1598 (15)	0.6524 (5)	0.088 (9)
H387	0.734471	−0.098049	0.649850	0.105*
C11A	0.4656 (5)	0.5793 (17)	0.7935 (7)	0.074 (9)	0.633
H11A	0.462613	0.602809	0.812955	0.089*	0.633
C301	0.4077 (5)	0.2278 (15)	0.4666 (5)	0.096 (8)
H301	0.407904	0.197780	0.446548	0.115*
C372	0.6818 (5)	0.377 (3)	0.6738 (10)	0.121 (13)
H372	0.687278	0.339466	0.660235	0.145*
C408	0.8487 (4)	0.142 (2)	0.5123 (8)	0.115 (13)
H408	0.854123	0.178125	0.498199	0.138*
C371	0.6636 (4)	0.386 (2)	0.6656 (7)	0.099 (11)
H371	0.657073	0.355836	0.647488	0.119*
C407	0.8309 (4)	0.131 (2)	0.5053 (9)	0.125 (15)
H407	0.824270	0.162486	0.487641	0.149*
C466	0.5945 (12)	0.204 (5)	0.607 (4)	0.093 (12)	0.164
H466	0.597949	0.144300	0.604131	0.112*	0.164
C502	0.7587 (10)	0.287 (4)	0.443 (3)	0.096 (13)	0.21 (7)
H502	0.761205	0.348408	0.440434	0.115*	0.21 (7)
C391	0.7503 (4)	−0.2149 (17)	0.5421 (7)	0.085 (6)
H391	0.738602	−0.231609	0.534661	0.103*
C395	0.7767 (5)	−0.238 (2)	0.5754 (9)	0.118 (9)
H395	0.783430	−0.272483	0.592225	0.142*
C332	0.5124 (5)	0.113 (2)	0.8567 (9)	0.110 (11)
H332	0.517985	0.150975	0.843213	0.132*
C330	0.4379 (4)	−0.2607 (18)	0.9076 (7)	0.091 (7)
H330	0.444877	−0.299403	0.922497	0.110*
C394	0.7847 (4)	−0.164 (2)	0.5626 (8)	0.103 (8)
H394	0.796593	−0.150574	0.569658	0.124*
C386	0.7418 (5)	−0.2121 (19)	0.6275 (7)	0.118 (13)
H386	0.741781	−0.184121	0.606993	0.142*
C1A	0.4598 (4)	0.1738 (16)	0.7381 (7)	0.065 (8)	0.633
H1AA	0.457915	0.111785	0.733908	0.078*	0.633
C405	0.8337 (4)	0.024 (2)	0.5484 (7)	0.095 (10)
H405	0.829213	−0.023543	0.559705	0.114*
C503	0.7710 (8)	0.234 (5)	0.461 (3)	0.096 (13)	0.21 (7)
H503	0.782796	0.251584	0.466502	0.115*	0.21 (7)
C12A	0.4641 (4)	0.4878 (16)	0.7874 (7)	0.061 (7)	0.633
C9A	0.4757 (4)	0.6008 (15)	0.7432 (7)	0.072 (9)	0.633
H9A	0.480145	0.638900	0.728337	0.086*	0.633
C14A	0.4846 (5)	0.527 (3)	0.6865 (11)	0.093 (14)	0.633
H14A	0.486131	0.491703	0.667277	0.139*	0.633
H14B	0.495899	0.547988	0.697605	0.139*	0.633
H14C	0.477071	0.578028	0.679650	0.139*	0.633
C10A	0.4713 (5)	0.6363 (16)	0.7715 (8)	0.075 (9)	0.633
H10A	0.472302	0.698721	0.775639	0.089*	0.633
C13A	0.4916 (4)	0.321 (2)	0.7939 (9)	0.073 (9)	0.633
H13A	0.496558	0.377410	0.786895	0.087*	0.633
H13B	0.487121	0.333726	0.814205	0.087*	0.633
C6A	0.4736 (4)	0.2017 (17)	0.7614 (7)	0.070 (8)	0.633
H6A	0.480998	0.158202	0.773086	0.084*	0.633
C15A	0.4540 (7)	0.463 (3)	0.8375 (11)	0.115 (17)	0.633
H15A	0.441379	0.462491	0.835920	0.172*	0.633
H15B	0.458303	0.524276	0.840910	0.172*	0.633
H15C	0.459250	0.425470	0.855878	0.172*	0.633
I404	0.4097 (3)	0.4911 (6)	0.7347 (3)	0.143 (6)	0.41 (3)
Zn42	0.3945 (2)	0.3439 (9)	0.7364 (2)	0.099 (8)	0.41 (3)
I403	0.36304 (18)	0.3261 (14)	0.7422 (3)	0.132 (6)	0.41 (3)
I414	0.7412 (6)	−0.4922 (11)	0.8933 (5)	0.134 (8)	0.31 (4)
Zn47	0.7268 (4)	−0.3409 (15)	0.8946 (5)	0.105 (13)	0.31 (4)
I413	0.6959 (3)	−0.320 (2)	0.9031 (7)	0.139 (9)	0.31 (4)
I401	0.3846 (3)	0.4016 (10)	0.3954 (2)	0.111 (4)	0.30 (2)
Zn41	0.4150 (3)	0.3695 (10)	0.4237 (4)	0.0623 (15)	0.30 (2)
I402	0.4403 (4)	0.4805 (11)	0.4384 (7)	0.155 (7)	0.30 (2)
I405	0.56117 (17)	0.0269 (8)	0.9327 (6)	0.322 (13)	0.438 (10)
Zn43	0.54789 (16)	0.0984 (7)	0.8803 (5)	0.166 (10)	0.438 (10)
I406	0.56023 (15)	0.0609 (10)	0.8295 (6)	0.332 (12)	0.438 (10)
I416	0.7777 (2)	−0.4678 (8)	0.6087 (4)	0.229 (11)	0.427 (3)
Zn48	0.7517 (2)	−0.3692 (7)	0.5904 (3)	0.153 (12)	0.427 (3)
I415	0.72178 (19)	−0.4149 (6)	0.5612 (2)	0.207 (9)	0.427 (3)
I307	0.53268 (12)	0.8395 (10)	1.0666 (2)	0.127 (4)	0.556
Zn34	0.5634 (2)	0.8513 (11)	1.0563 (3)	0.0678 (19)	0.556
I308	0.5793 (2)	0.9975 (5)	1.0537 (3)	0.1147 (19)	0.556
I312	0.72788 (11)	0.4135 (5)	0.64786 (14)	0.089 (2)	0.57 (2)
Zn46	0.71793 (9)	0.3960 (4)	0.70257 (16)	0.054 (2)	0.57 (2)
I311	0.73015 (8)	0.4917 (4)	0.75153 (14)	0.0680 (17)	0.57 (2)
I507	0.5421 (7)	0.896 (4)	1.0607 (12)	0.080*	0.0398
I508	0.5957 (6)	0.972 (3)	1.0554 (12)	0.080*	0.0398
Zn54	0.5712 (7)	0.866 (8)	1.049 (3)	0.080*	0.0398
Zn58	0.7644 (7)	−0.369 (7)	0.6048 (19)	0.080*	0.059 (2)
I515	0.7419 (4)	−0.463 (2)	0.5689 (8)	0.080*	0.059 (2)
I516	0.7912 (4)	−0.434 (2)	0.6396 (8)	0.080*	0.059 (2)
C403	0.7718 (4)	0.199 (3)	0.4475 (11)	0.096 (13)	0.79 (7)
H403	0.783669	0.196533	0.445509	0.115*	0.79 (7)
C402	0.7602 (4)	0.250 (3)	0.4267 (11)	0.096 (13)	0.79 (7)
H402	0.764201	0.283038	0.410149	0.115*	0.79 (7)
C367	0.6064 (4)	0.3049 (18)	0.6085 (7)	0.076 (9)	0.836
H367	0.618183	0.312762	0.606652	0.091*	0.836
C366	0.5956 (5)	0.251 (2)	0.5869 (9)	0.093 (12)	0.836
H366	0.599817	0.223794	0.569159	0.112*	0.836

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
I317	0.0891 (11)	0.0357 (7)	0.1209 (15)	0.0008 (7)	0.0107 (10)	0.0183 (8)
I304	0.098 (4)	0.0236 (16)	0.064 (3)	0.0028 (13)	0.0175 (18)	−0.0075 (14)
I309	0.1456 (18)	0.0697 (11)	0.1033 (14)	0.0457 (11)	0.0674 (13)	0.0496 (10)
I318	0.1375 (17)	0.0498 (9)	0.1167 (16)	−0.0026 (10)	0.0433 (13)	−0.0164 (10)
I301	0.118 (3)	0.0635 (18)	0.070 (3)	0.0316 (17)	0.0533 (17)	0.0230 (18)
I303	0.059 (3)	0.086 (3)	0.084 (4)	0.015 (2)	0.0089 (19)	−0.020 (2)
I411	0.123 (8)	0.055 (5)	0.367 (19)	0.024 (5)	−0.079 (10)	−0.074 (9)
I310	0.243 (3)	0.0402 (9)	0.0919 (13)	−0.0367 (12)	0.0793 (16)	−0.0303 (9)
I314	0.145 (6)	0.035 (2)	0.099 (3)	−0.002 (3)	0.030 (3)	0.005 (2)
I302	0.160 (4)	0.0211 (17)	0.088 (2)	−0.0044 (17)	0.045 (2)	−0.0122 (13)
I306	0.091 (2)	0.0138 (12)	0.105 (3)	0.0102 (12)	0.0359 (18)	0.0094 (14)
I305	0.100 (3)	0.0307 (16)	0.075 (2)	−0.0082 (15)	−0.0135 (15)	0.0330 (12)
I408	0.288 (6)	0.010 (3)	0.041 (3)	−0.001 (4)	0.016 (3)	0.008 (2)
I313	0.072 (4)	0.150 (5)	0.088 (4)	−0.026 (3)	0.015 (2)	0.035 (4)
I412	0.089 (5)	0.040 (4)	0.321 (16)	−0.008 (3)	0.027 (7)	0.049 (6)
I407	0.168 (10)	0.180 (14)	0.053 (5)	0.050 (8)	0.018 (6)	−0.062 (7)
I315	0.119 (3)	0.062 (3)	0.085 (3)	−0.038 (2)	0.039 (2)	−0.021 (2)
I316	0.212 (7)	0.050 (3)	0.084 (3)	0.022 (3)	0.074 (3)	0.018 (2)
Zn35	0.150 (3)	0.0310 (13)	0.0461 (15)	0.0148 (15)	0.0526 (17)	0.0069 (11)
Zn32	0.061 (4)	0.031 (4)	0.053 (5)	0.011 (3)	0.006 (3)	−0.002 (3)
Zn44	0.146 (3)	0.029 (4)	0.026 (2)	0.030 (3)	0.0078 (19)	0.002 (3)
Zn37	0.077 (5)	0.046 (4)	0.056 (5)	−0.009 (4)	0.013 (3)	0.002 (3)
Zn31	0.134 (5)	0.016 (2)	0.0471 (15)	0.026 (2)	0.045 (3)	0.0031 (14)
Zn39	0.092 (2)	0.0261 (13)	0.104 (3)	−0.0013 (13)	0.0170 (19)	0.0049 (14)
Zn36	0.059 (9)	0.042 (8)	0.32 (3)	0.005 (6)	−0.022 (11)	−0.017 (11)
Zn33	0.071 (4)	0.015 (3)	0.065 (3)	−0.006 (2)	0.003 (3)	0.021 (2)
Zn38	0.128 (9)	0.044 (7)	0.056 (6)	−0.009 (6)	0.030 (5)	0.001 (5)
N310	0.102 (9)	0.026 (6)	0.044 (8)	−0.004 (7)	0.014 (7)	−0.002 (6)
N314	0.116 (12)	0.016 (5)	0.019 (5)	0.014 (6)	0.021 (6)	−0.005 (4)
N320	0.084 (12)	0.016 (6)	0.039 (8)	−0.002 (7)	0.016 (7)	−0.004 (6)
N309	0.104 (9)	0.012 (6)	0.042 (7)	−0.005 (6)	0.016 (7)	0.001 (5)
N326	0.076 (11)	0.026 (6)	0.060 (8)	−0.002 (6)	0.022 (8)	−0.002 (5)
N302	0.118 (13)	0.018 (6)	0.046 (7)	0.019 (7)	0.031 (7)	0.017 (5)
N315	0.111 (12)	0.007 (5)	0.028 (5)	0.009 (6)	0.018 (7)	0.001 (4)
N316	0.116 (12)	0.010 (5)	0.031 (6)	0.006 (6)	0.026 (7)	−0.005 (4)
N304	0.111 (12)	0.008 (5)	0.051 (7)	0.008 (6)	0.029 (8)	0.005 (5)
N305	0.103 (13)	0.019 (7)	0.081 (9)	−0.010 (8)	0.019 (9)	0.003 (5)
N321	0.090 (13)	0.041 (9)	0.044 (9)	−0.006 (8)	0.029 (8)	−0.017 (7)
N313	0.094 (12)	0.023 (7)	0.072 (8)	−0.001 (7)	−0.006 (8)	−0.006 (5)
N307	0.097 (14)	0.031 (8)	0.052 (10)	−0.008 (9)	0.021 (9)	0.015 (7)
N318	0.150 (17)	0.025 (6)	0.043 (7)	0.002 (8)	0.048 (9)	0.000 (6)
N319	0.101 (14)	0.018 (7)	0.052 (9)	−0.011 (8)	0.036 (9)	−0.011 (6)
N323	0.132 (17)	0.034 (9)	0.027 (7)	−0.011 (9)	0.018 (9)	0.010 (6)
N308	0.093 (9)	0.037 (8)	0.050 (9)	−0.008 (7)	0.008 (8)	0.005 (6)
C360	0.087 (14)	0.005 (6)	0.035 (8)	0.001 (7)	0.020 (9)	−0.006 (6)
N327	0.097 (13)	0.024 (6)	0.059 (8)	−0.002 (7)	0.018 (8)	−0.014 (6)
N328	0.083 (12)	0.031 (7)	0.051 (7)	0.002 (7)	0.021 (7)	−0.003 (5)
N303	0.122 (14)	0.030 (6)	0.051 (8)	0.009 (7)	0.030 (8)	0.006 (5)
N330	0.16 (2)	0.026 (8)	0.051 (10)	−0.013 (10)	0.047 (11)	0.010 (7)
N324	0.084 (14)	0.027 (9)	0.097 (15)	0.007 (9)	0.001 (11)	0.013 (9)
N306	0.121 (14)	0.032 (7)	0.066 (9)	0.027 (8)	0.033 (9)	0.017 (6)
N333	0.099 (14)	0.065 (12)	0.039 (9)	−0.005 (10)	0.025 (9)	0.005 (8)
N335	0.091 (14)	0.040 (9)	0.057 (10)	0.008 (9)	0.022 (9)	−0.002 (8)
N301	0.170 (17)	0.026 (6)	0.044 (7)	0.001 (9)	0.054 (9)	0.004 (6)
N325	0.082 (13)	0.043 (10)	0.078 (13)	−0.001 (9)	0.004 (10)	−0.014 (9)
N312	0.088 (15)	0.039 (10)	0.087 (15)	0.013 (10)	−0.015 (12)	−0.006 (10)
C321	0.078 (14)	0.020 (8)	0.061 (12)	−0.002 (9)	0.014 (10)	0.013 (8)
C345	0.091 (15)	0.025 (9)	0.035 (9)	0.008 (9)	0.009 (9)	−0.005 (7)
N322	0.074 (12)	0.048 (10)	0.038 (8)	0.003 (8)	0.000 (8)	−0.014 (7)
N332	0.099 (15)	0.028 (8)	0.054 (10)	−0.003 (8)	0.024 (9)	0.008 (7)
C363	0.105 (17)	0.021 (8)	0.035 (9)	−0.014 (9)	0.015 (10)	−0.020 (7)
C324	0.093 (9)	0.005 (6)	0.047 (9)	−0.007 (6)	0.009 (8)	−0.005 (5)
C342	0.111 (14)	0.024 (7)	0.019 (6)	0.014 (8)	0.019 (7)	−0.005 (5)
C381	0.068 (13)	0.032 (9)	0.055 (11)	−0.013 (9)	0.011 (9)	−0.016 (8)
C307	0.108 (15)	0.020 (7)	0.051 (7)	0.005 (8)	0.028 (8)	0.002 (5)
C309	0.099 (14)	0.016 (7)	0.056 (8)	0.000 (8)	0.020 (9)	0.007 (5)
C361	0.063 (13)	0.042 (10)	0.042 (10)	−0.009 (9)	0.003 (9)	−0.014 (8)
N311	0.123 (11)	0.031 (8)	0.044 (8)	0.007 (8)	0.026 (9)	0.013 (6)
N317	0.137 (18)	0.030 (9)	0.036 (8)	0.012 (10)	0.004 (9)	0.009 (7)
N329	0.088 (13)	0.049 (10)	0.055 (10)	0.001 (9)	0.020 (9)	−0.003 (8)
N336	0.101 (16)	0.046 (11)	0.078 (14)	0.012 (10)	0.012 (11)	0.015 (10)
C352	0.113 (16)	0.021 (6)	0.034 (7)	0.017 (7)	0.035 (9)	0.009 (6)
C325	0.101 (9)	0.030 (8)	0.032 (8)	0.000 (7)	0.012 (8)	0.000 (6)
C356	0.080 (15)	0.035 (10)	0.059 (12)	−0.006 (10)	0.016 (10)	−0.005 (9)
C338	0.115 (15)	0.019 (7)	0.051 (8)	−0.011 (8)	0.007 (9)	−0.002 (6)
C303	0.138 (17)	0.023 (7)	0.028 (7)	0.016 (8)	0.029 (9)	0.008 (6)
C304	0.130 (16)	0.026 (7)	0.042 (8)	0.006 (9)	0.034 (9)	−0.007 (6)
C357	0.069 (13)	0.039 (10)	0.033 (9)	−0.007 (9)	0.016 (8)	−0.006 (7)
C380	0.091 (14)	0.017 (6)	0.057 (8)	−0.006 (7)	0.022 (9)	−0.002 (6)
C354	0.15 (2)	0.025 (8)	0.042 (8)	0.003 (10)	0.050 (10)	−0.003 (6)
C316	0.122 (15)	0.021 (7)	0.036 (8)	0.014 (8)	0.034 (9)	0.008 (6)
N334	0.070 (12)	0.051 (11)	0.069 (12)	−0.009 (9)	0.010 (9)	0.017 (9)
C378	0.086 (15)	0.029 (8)	0.063 (8)	0.001 (8)	0.016 (9)	−0.007 (6)
C306	0.102 (14)	0.026 (6)	0.051 (7)	0.015 (7)	0.032 (9)	0.006 (6)
C308	0.108 (14)	0.014 (5)	0.046 (8)	0.009 (7)	0.024 (9)	0.008 (5)
C388	0.087 (15)	0.020 (8)	0.048 (10)	−0.007 (8)	0.018 (10)	−0.018 (7)
C343	0.107 (13)	0.014 (5)	0.032 (7)	0.010 (7)	0.021 (8)	0.000 (5)
N331	0.146 (15)	0.048 (11)	0.086 (13)	−0.008 (10)	0.057 (11)	−0.002 (8)
C315	0.125 (17)	0.029 (7)	0.057 (9)	0.002 (9)	0.030 (10)	0.003 (7)
C339	0.097 (14)	0.014 (7)	0.046 (7)	0.000 (7)	0.012 (8)	−0.007 (5)
C341	0.109 (15)	0.018 (7)	0.067 (9)	0.000 (8)	0.004 (10)	−0.014 (6)
C344	0.101 (13)	0.021 (6)	0.029 (6)	0.015 (7)	0.021 (7)	−0.004 (5)
C327	0.103 (11)	0.026 (8)	0.048 (10)	0.013 (7)	0.019 (9)	0.009 (7)
C379	0.077 (13)	0.030 (7)	0.051 (8)	−0.001 (7)	0.014 (9)	−0.007 (6)
C362	0.086 (15)	0.028 (9)	0.037 (9)	0.008 (9)	0.003 (9)	−0.001 (7)
C364	0.109 (19)	0.036 (11)	0.049 (11)	−0.024 (11)	0.023 (11)	−0.022 (9)
C355	0.079 (14)	0.037 (10)	0.055 (11)	0.017 (9)	0.024 (10)	0.020 (9)
C329	0.116 (12)	0.040 (9)	0.060 (11)	0.004 (8)	0.025 (10)	0.026 (8)
C334	0.080 (16)	0.034 (11)	0.085 (16)	0.002 (10)	0.018 (13)	−0.004 (11)
C305	0.125 (16)	0.024 (7)	0.048 (8)	0.005 (9)	0.037 (9)	−0.005 (6)
C320	0.095 (18)	0.049 (12)	0.043 (11)	−0.014 (11)	0.004 (11)	0.016 (9)
C389	0.100 (18)	0.021 (9)	0.087 (16)	0.007 (10)	0.026 (13)	0.003 (10)
C348	0.12 (2)	0.022 (9)	0.043 (10)	−0.001 (10)	0.014 (11)	0.001 (8)
C351	0.16 (2)	0.013 (7)	0.043 (8)	0.006 (9)	0.043 (10)	−0.003 (5)
C353	0.16 (2)	0.034 (7)	0.031 (8)	−0.008 (10)	0.044 (11)	−0.010 (6)
C397	0.079 (16)	0.081 (17)	0.042 (11)	−0.020 (13)	0.016 (10)	0.022 (11)
C382	0.14 (2)	0.042 (12)	0.044 (11)	0.015 (12)	0.030 (12)	−0.012 (9)
C337	0.113 (16)	0.022 (7)	0.071 (9)	−0.008 (9)	−0.009 (10)	−0.002 (6)
C401	0.102 (19)	0.071 (17)	0.064 (14)	−0.021 (14)	0.016 (13)	0.030 (13)
C406	0.091 (18)	0.061 (15)	0.076 (16)	0.004 (13)	0.020 (13)	0.024 (13)
C319	0.103 (18)	0.060 (14)	0.040 (10)	−0.010 (12)	−0.004 (11)	0.034 (10)
C398	0.094 (18)	0.066 (15)	0.048 (11)	−0.005 (13)	0.026 (11)	0.013 (11)
C375	0.074 (15)	0.038 (11)	0.077 (15)	0.006 (10)	0.005 (11)	−0.013 (10)
C311	0.151 (19)	0.016 (7)	0.075 (10)	−0.004 (9)	0.021 (12)	0.000 (6)
C314	0.129 (17)	0.031 (8)	0.054 (8)	0.003 (10)	0.023 (10)	0.004 (6)
C323	0.097 (18)	0.040 (11)	0.062 (13)	0.008 (11)	0.026 (12)	0.017 (10)
C326	0.094 (10)	0.033 (8)	0.061 (11)	0.004 (7)	0.019 (9)	0.008 (7)
C370	0.082 (15)	0.036 (10)	0.052 (11)	0.004 (10)	0.009 (10)	−0.013 (9)
C365	0.098 (19)	0.067 (16)	0.080 (17)	−0.020 (14)	0.025 (14)	−0.046 (14)
C396	0.096 (18)	0.046 (12)	0.047 (11)	0.001 (12)	0.020 (11)	0.010 (9)
C340	0.106 (14)	0.012 (6)	0.052 (8)	0.007 (7)	0.009 (9)	−0.013 (6)
C359	0.10 (2)	0.035 (11)	0.067 (14)	−0.009 (11)	0.020 (13)	−0.018 (10)
C400	0.103 (18)	0.043 (11)	0.043 (11)	−0.018 (11)	0.028 (11)	0.005 (9)
C349	0.100 (18)	0.029 (10)	0.061 (13)	−0.008 (10)	0.007 (12)	−0.002 (9)
C350	0.17 (2)	0.032 (7)	0.036 (8)	−0.006 (10)	0.045 (11)	−0.004 (6)
O1A	0.093 (17)	0.037 (12)	0.088 (17)	0.015 (11)	0.039 (13)	0.042 (12)
C310	0.131 (17)	0.019 (7)	0.062 (8)	−0.003 (9)	0.020 (10)	−0.005 (7)
C346	0.19 (3)	0.028 (10)	0.032 (10)	0.006 (13)	0.043 (13)	0.002 (8)
C318	0.162 (18)	0.032 (7)	0.045 (8)	0.026 (9)	0.042 (11)	0.023 (7)
C328	0.108 (11)	0.042 (9)	0.049 (10)	0.000 (9)	0.015 (9)	0.016 (8)
C317	0.155 (19)	0.037 (8)	0.053 (9)	0.013 (10)	0.049 (11)	0.019 (6)
C335	0.081 (19)	0.08 (2)	0.11 (2)	0.000 (15)	−0.023 (16)	0.044 (18)
C399	0.083 (16)	0.041 (11)	0.062 (13)	−0.001 (10)	0.015 (11)	0.000 (10)
C7A	0.055 (14)	0.028 (12)	0.074 (16)	0.002 (11)	0.011 (13)	−0.002 (12)
O2A	0.097 (17)	0.036 (12)	0.088 (16)	−0.024 (11)	−0.005 (14)	0.022 (11)
C4A	0.064 (15)	0.031 (13)	0.074 (16)	0.014 (12)	0.030 (13)	0.005 (12)
C376	0.15 (3)	0.020 (10)	0.077 (16)	0.001 (12)	0.032 (16)	−0.017 (10)
C390	0.11 (2)	0.035 (11)	0.081 (17)	0.006 (12)	0.024 (14)	0.009 (11)
C385	0.13 (2)	0.055 (14)	0.040 (11)	−0.003 (14)	0.021 (12)	−0.003 (10)
C368	0.049 (15)	0.10 (2)	0.19 (4)	0.014 (15)	−0.025 (17)	−0.08 (2)
C358	0.077 (16)	0.083 (18)	0.069 (14)	−0.012 (13)	0.029 (12)	−0.041 (13)
C313	0.143 (18)	0.012 (7)	0.068 (9)	−0.005 (9)	0.031 (11)	0.012 (6)
C302	0.23 (2)	0.009 (7)	0.039 (8)	0.010 (10)	0.055 (11)	0.001 (6)
C393	0.116 (14)	0.068 (14)	0.076 (13)	−0.001 (10)	0.046 (11)	0.026 (10)
C312	0.116 (16)	0.013 (7)	0.081 (9)	0.002 (8)	0.026 (11)	0.010 (7)
C333	0.057 (16)	0.14 (3)	0.10 (2)	−0.006 (17)	−0.004 (14)	0.04 (2)
C404	0.081 (19)	0.15 (3)	0.078 (18)	−0.03 (2)	−0.003 (15)	0.04 (2)
C377	0.17 (3)	0.047 (15)	0.087 (19)	−0.003 (16)	0.033 (19)	−0.047 (14)
C384	0.103 (18)	0.047 (12)	0.059 (13)	−0.008 (12)	0.026 (12)	−0.011 (10)
C3A	0.070 (17)	0.028 (13)	0.064 (16)	−0.003 (12)	0.040 (13)	−0.004 (12)
C2A	0.086 (19)	0.030 (14)	0.067 (17)	−0.010 (13)	0.033 (15)	−0.009 (13)
C5A	0.065 (16)	0.055 (16)	0.083 (18)	0.008 (13)	0.039 (14)	0.008 (15)
O3A	0.071 (14)	0.040 (12)	0.100 (17)	0.008 (10)	0.027 (12)	−0.013 (12)
C331	0.113 (12)	0.037 (10)	0.097 (15)	0.015 (9)	0.021 (12)	0.035 (10)
C347	0.21 (3)	0.022 (10)	0.044 (11)	0.018 (14)	0.047 (15)	−0.002 (8)
C374	0.14 (3)	0.042 (13)	0.080 (17)	0.030 (15)	0.032 (17)	−0.007 (12)
C392	0.141 (14)	0.063 (11)	0.033 (9)	−0.021 (11)	0.035 (10)	−0.004 (8)
C336	0.12 (3)	0.068 (18)	0.10 (2)	−0.002 (17)	−0.007 (18)	0.033 (16)
C369	0.10 (2)	0.052 (15)	0.13 (2)	0.008 (13)	−0.007 (17)	−0.059 (16)
C383	0.15 (3)	0.049 (13)	0.045 (12)	−0.004 (14)	0.030 (14)	−0.003 (10)
C373	0.098 (18)	0.035 (11)	0.066 (14)	0.005 (11)	0.027 (12)	−0.006 (10)
C322	0.088 (17)	0.043 (12)	0.096 (18)	−0.005 (11)	0.024 (14)	0.020 (12)
C8A	0.071 (16)	0.013 (11)	0.084 (18)	−0.001 (11)	−0.004 (14)	−0.005 (12)
C467	0.12 (2)	0.039 (15)	0.074 (19)	−0.002 (15)	0.034 (17)	−0.031 (13)
C387	0.19 (3)	0.034 (11)	0.050 (12)	0.005 (14)	0.043 (15)	0.007 (9)
C11A	0.073 (19)	0.051 (17)	0.09 (2)	−0.008 (15)	0.001 (17)	−0.036 (16)
C301	0.23 (2)	0.032 (7)	0.033 (8)	−0.010 (11)	0.045 (12)	0.002 (7)
C372	0.10 (2)	0.13 (3)	0.13 (3)	0.04 (2)	0.02 (2)	−0.05 (3)
C408	0.11 (2)	0.11 (3)	0.12 (3)	−0.03 (2)	0.014 (19)	0.08 (2)
C371	0.072 (17)	0.13 (3)	0.09 (2)	0.024 (17)	0.000 (14)	−0.051 (19)
C407	0.09 (2)	0.13 (3)	0.15 (3)	−0.009 (19)	−0.004 (19)	0.11 (3)
C466	0.11 (3)	0.07 (2)	0.10 (3)	−0.013 (19)	0.02 (2)	−0.06 (2)
C502	0.093 (16)	0.11 (3)	0.09 (2)	0.037 (14)	0.042 (14)	0.07 (2)
C391	0.142 (15)	0.046 (11)	0.079 (13)	−0.017 (10)	0.048 (11)	−0.010 (9)
C395	0.149 (17)	0.083 (16)	0.125 (19)	−0.017 (14)	0.034 (14)	0.057 (14)
C332	0.12 (3)	0.08 (2)	0.12 (3)	−0.02 (2)	0.01 (2)	0.00 (2)
C330	0.126 (12)	0.056 (12)	0.092 (15)	0.006 (11)	0.015 (12)	0.047 (11)
C394	0.127 (15)	0.074 (15)	0.118 (17)	0.006 (11)	0.051 (13)	0.055 (13)
C386	0.24 (4)	0.054 (16)	0.079 (19)	0.04 (2)	0.07 (2)	0.030 (14)
C1A	0.12 (2)	0.028 (13)	0.058 (17)	−0.008 (15)	0.039 (16)	−0.003 (12)
C405	0.11 (2)	0.09 (2)	0.086 (19)	−0.001 (17)	0.011 (16)	0.057 (17)
C503	0.093 (16)	0.11 (3)	0.09 (2)	0.037 (14)	0.042 (14)	0.07 (2)
C12A	0.052 (15)	0.040 (14)	0.087 (18)	0.004 (12)	0.005 (14)	−0.021 (14)
C9A	0.074 (19)	0.039 (16)	0.09 (2)	−0.014 (14)	−0.021 (17)	0.020 (15)
C14A	0.09 (3)	0.06 (2)	0.13 (3)	−0.01 (2)	0.03 (2)	0.06 (2)
C10A	0.08 (2)	0.033 (15)	0.11 (2)	−0.002 (14)	−0.011 (18)	−0.004 (16)
C13A	0.064 (19)	0.053 (18)	0.10 (2)	0.022 (16)	0.015 (17)	0.000 (18)
C6A	0.10 (2)	0.046 (16)	0.079 (19)	0.016 (15)	0.054 (16)	0.021 (15)
C15A	0.13 (4)	0.08 (3)	0.15 (4)	−0.01 (3)	0.09 (3)	−0.05 (3)
I404	0.365 (18)	0.035 (3)	0.038 (3)	−0.023 (6)	0.059 (6)	−0.011 (2)
Zn42	0.24 (2)	0.034 (7)	0.033 (6)	0.019 (8)	0.058 (8)	0.014 (5)
I403	0.214 (13)	0.123 (9)	0.066 (5)	0.065 (7)	0.045 (6)	−0.007 (5)
I414	0.30 (2)	0.034 (4)	0.075 (6)	−0.048 (10)	0.037 (10)	0.001 (4)
Zn47	0.19 (3)	0.081 (15)	0.046 (12)	−0.080 (16)	0.013 (12)	−0.013 (10)
I413	0.178 (19)	0.159 (17)	0.080 (9)	−0.077 (13)	0.025 (9)	−0.013 (10)
I401	0.203 (11)	0.109 (6)	0.041 (3)	0.074 (8)	0.080 (5)	0.048 (3)
Zn41	0.134 (5)	0.016 (2)	0.0471 (15)	0.026 (2)	0.045 (3)	0.0031 (14)
I402	0.249 (15)	0.030 (5)	0.213 (15)	−0.008 (8)	0.114 (12)	−0.036 (7)
I405	0.131 (8)	0.100 (7)	0.66 (3)	−0.042 (6)	−0.150 (14)	0.164 (13)
Zn43	0.143 (13)	0.022 (6)	0.29 (2)	0.020 (6)	−0.077 (13)	−0.050 (9)
I406	0.134 (7)	0.165 (10)	0.70 (3)	−0.004 (7)	0.063 (13)	−0.288 (15)
I416	0.35 (2)	0.061 (6)	0.36 (2)	0.078 (10)	0.276 (18)	0.096 (9)
Zn48	0.36 (3)	0.022 (7)	0.133 (16)	−0.016 (14)	0.190 (17)	−0.006 (9)
I415	0.50 (2)	0.067 (5)	0.065 (4)	−0.114 (9)	0.083 (7)	−0.023 (4)
I307	0.098 (4)	0.183 (10)	0.091 (6)	0.074 (5)	−0.011 (4)	−0.032 (6)
Zn34	0.146 (3)	0.029 (4)	0.026 (2)	0.030 (3)	0.0078 (19)	0.002 (3)
I308	0.288 (6)	0.010 (3)	0.041 (3)	−0.001 (4)	0.016 (3)	0.008 (2)
I312	0.137 (5)	0.053 (3)	0.092 (3)	0.007 (3)	0.058 (3)	0.013 (2)
Zn46	0.077 (6)	0.027 (4)	0.063 (4)	0.004 (3)	0.024 (3)	0.003 (2)
I311	0.060 (2)	0.036 (2)	0.107 (3)	−0.0011 (15)	0.0119 (19)	−0.0135 (16)
C403	0.093 (16)	0.11 (3)	0.09 (2)	0.037 (14)	0.042 (14)	0.07 (2)
C402	0.093 (16)	0.11 (3)	0.09 (2)	0.037 (14)	0.042 (14)	0.07 (2)
C367	0.12 (2)	0.039 (15)	0.074 (19)	−0.002 (15)	0.034 (17)	−0.031 (13)
C366	0.11 (3)	0.07 (2)	0.10 (3)	−0.013 (19)	0.02 (2)	−0.06 (2)

Geometric parameters (Å, º)

I317—Zn39	2.544 (4)	C327—C328	1.39 (3)
I304—Zn32	2.542 (8)	C327—C331	1.39 (3)
I309—Zn35	2.524 (5)	C362—C370	1.49 (3)
I318—Zn39	2.542 (4)	C364—H364	0.9500
I301—Zn31	2.491 (7)	C364—C365	1.38 (3)
I303—Zn32	2.533 (7)	C355—H355	0.9500
I411—Zn36	2.525 (14)	C329—H329	0.9500
I310—Zn35	2.534 (4)	C329—C328	1.39 (3)
I314—Zn37	2.549 (6)	C334—C326	1.51 (3)
I302—Zn31	2.548 (6)	C334—C335	1.31 (3)
I306—Zn33	2.560 (8)	C334—C333	1.35 (4)
I305—Zn33	2.498 (7)	C305—H305	0.9500
I408—Zn44	2.535 (13)	C320—H320	0.9500
I313—Zn37	2.530 (7)	C320—C319	1.40 (3)
I412—Zn36	2.555 (15)	C389—H389	0.9500
I407—Zn44	2.531 (13)	C389—C390	1.41 (3)
I315—Zn38	2.529 (10)	C348—H348	0.9500
I316—Zn38	2.525 (12)	C348—C349	1.39 (3)
Zn35—N318	2.105 (16)	C351—H351	0.9500
Zn35—N319	2.064 (15)	C351—C350	1.33 (3)
Zn32—N307	2.059 (18)	C353—H353	0.9500
Zn32—N306	2.09 (2)	C397—C399	1.49 (3)
Zn44—N323^i	1.97 (4)	C382—H382	0.9500
Zn44—N317	2.07 (2)	C382—C383	1.39 (3)
Zn37—N335^ii	2.02 (2)	C337—H337	0.9500
Zn37—N329	2.054 (19)	C401—H401	0.9500
Zn31—N301	2.083 (16)	C401—C400	1.41 (3)
Zn31—N311^iii	2.15 (2)	C406—C398	1.48 (4)
Zn39—N305^iv	2.082 (16)	C406—C407	1.42 (4)
Zn39—N336	2.06 (2)	C406—C405	1.40 (3)
Zn36—N324	2.04 (2)	C319—H319	0.9500
Zn36—N325	2.12 (2)	C375—C376	1.44 (3)
Zn33—N313	2.089 (17)	C375—C374	1.43 (3)
Zn33—N312	2.05 (2)	C311—H311	0.9500
Zn38—N330	2.11 (2)	C311—C310	1.39 (3)
Zn38—N331	2.08 (2)	C314—H314	0.9500
N310—C325	1.31 (3)	C323—H323	0.9500
N310—C326	1.28 (3)	C323—C322	1.40 (3)
N314—C342	1.32 (2)	C370—C369	1.39 (3)
N314—C344	1.38 (2)	C370—C371	1.37 (3)
N320—C360	1.31 (2)	C365—H365	0.9500
N320—C362	1.36 (2)	C396—C393	1.47 (3)
N309—C324	1.37 (2)	C340—H340	0.9500
N309—C325	1.32 (3)	C359—H359	0.9500
N326—C380	1.33 (2)	C359—C358	1.41 (3)
N326—C378	1.35 (3)	C400—H400	0.9500
N302—C306	1.33 (3)	C400—C399	1.37 (3)
N302—C308	1.39 (2)	C349—H349	0.9500
N315—C342	1.38 (2)	C350—H350	0.9500
N315—C343	1.35 (2)	O1A—H1A	0.8400
N316—C343	1.34 (2)	O1A—C13A	1.427 (18)
N316—C344	1.34 (2)	C310—H310	0.9500
N304—C307	1.41 (2)	C346—H346	0.9500
N304—C308	1.26 (2)	C346—C347	1.40 (3)
N305—C311	1.34 (3)	C318—H318	0.9500
N305—C312	1.32 (3)	C318—C317	1.39 (3)
N321—C360	1.32 (2)	C328—H328	0.9500
N321—C361	1.35 (2)	C317—H317	0.9500
N313—C341	1.31 (3)	C335—H335	0.9500
N313—C337	1.29 (3)	C335—C336	1.37 (4)
N313—Zn43	2.079 (19)	C399—C503	1.45 (4)
N307—C319	1.37 (3)	C399—C403	1.45 (3)
N307—C323	1.32 (3)	C7A—C4A	1.503 (17)
N307—Zn42	2.08 (2)	C7A—C8A	1.387 (18)
N318—C354	1.35 (2)	C7A—C12A	1.400 (17)
N318—C350	1.31 (3)	O2A—C8A	1.37 (4)
N319—C355	1.36 (3)	O2A—C14A	1.434 (19)
N319—C359	1.33 (3)	C4A—C3A	1.382 (18)
N323—C365	1.29 (3)	C4A—C5A	1.399 (18)
N323—C466	1.39 (4)	C376—H376	0.9500
N323—Zn34^v	2.14 (3)	C376—C377	1.41 (3)
N323—Zn54^v	2.31 (12)	C390—H390	0.9500
N323—C366	1.39 (4)	C385—H385	0.9500
N308—C324	1.34 (3)	C385—C384	1.33 (3)
N308—C326	1.37 (3)	C368—H368	0.9500
C360—C357	1.49 (2)	C368—C369	1.37 (4)
N327—C378	1.37 (3)	C358—H358	0.9500
N327—C379	1.35 (2)	C313—H313	0.9500
N328—C380	1.29 (2)	C313—C312	1.40 (3)
N328—C379	1.36 (2)	C302—H302	0.9500
N303—C307	1.32 (2)	C302—C301	1.39 (3)
N303—C306	1.32 (3)	C393—C392	1.39 (4)
N330—C390	1.35 (3)	C393—C394	1.39 (4)
N330—C386	1.32 (3)	C312—H312	0.9500
N330—Zn48	2.09 (2)	C333—H333	0.9500
N330—Zn58	2.20 (10)	C333—C332	1.44 (4)
N324—C368	1.34 (3)	C404—H404	0.9500
N324—C372	1.29 (4)	C404—C405	1.36 (4)
N324—Zn46	2.06 (2)	C377—H377	0.9500
N306—C314	1.35 (3)	C384—H384	0.9500
N306—C318	1.35 (3)	C3A—H3A	0.9500
N306—Zn42	2.01 (2)	C3A—C2A	1.394 (18)
N333—C397	1.33 (3)	C2A—H2A	0.9500
N333—C396	1.36 (3)	C2A—C1A	1.392 (18)
N335—C401	1.31 (3)	C5A—C13A	1.509 (19)
N335—C502	1.34 (4)	C5A—C6A	1.397 (19)
N335—Zn47^iii	2.19 (4)	O3A—C12A	1.36 (3)
N335—C402	1.34 (4)	O3A—C15A	1.436 (19)
N301—C305	1.33 (2)	C331—H331	0.9500
N301—C301	1.28 (3)	C331—C330	1.44 (3)
N301—Zn41	2.10 (2)	C347—H347	0.9500
N325—C377	1.31 (3)	C374—H374	0.9500
N325—C373	1.29 (3)	C374—C373	1.42 (3)
N325—Zn46	2.11 (2)	C392—H392	0.9500
N312—C336	1.32 (4)	C392—C391	1.39 (3)
N312—C332	1.24 (4)	C336—H336	0.9500
N312—Zn43	2.09 (3)	C369—H369	0.9500
C321—C324	1.46 (3)	C383—H383	0.9500
C321—C320	1.30 (3)	C373—H373	0.9500
C321—C322	1.41 (3)	C322—H322	0.9500
C345—C343	1.47 (2)	C8A—C9A	1.392 (17)
C345—C349	1.37 (3)	C467—H467	0.9500
C345—C346	1.34 (3)	C467—C466	1.38 (4)
N322—C361	1.31 (3)	C387—H387	0.9500
N322—C362	1.33 (2)	C387—C386	1.39 (4)
N332—C398	1.37 (3)	C11A—H11A	0.9500
N332—C396	1.30 (3)	C11A—C12A	1.391 (18)
C363—C361	1.49 (2)	C11A—C10A	1.384 (18)
C363—C364	1.30 (3)	C301—H301	0.9500
C363—C467	1.43 (3)	C372—H372	0.9500
C363—C367	1.43 (3)	C372—C371	1.41 (4)
C342—C339	1.49 (2)	C408—H408	0.9500
C381—C379	1.47 (3)	C408—C407	1.39 (4)
C381—C382	1.38 (3)	C371—H371	0.9500
C381—C385	1.42 (3)	C407—H407	0.9500
C307—C309	1.46 (2)	C466—H466	0.9500
C309—C310	1.39 (3)	C502—H502	0.9500
C309—C313	1.37 (3)	C502—C503	1.37 (4)
N311—C329	1.33 (3)	C391—H391	0.9500
N311—C330	1.29 (3)	C395—H395	0.9500
N311—Zn41^ii	1.82 (2)	C395—C394	1.42 (4)
N317—C348	1.30 (3)	C332—H332	0.9500
N317—C347	1.35 (3)	C330—H330	0.9500
N317—Zn34	2.063 (19)	C330—Zn41^ii	2.59 (3)
N317—Zn54	1.96 (11)	C394—H394	0.9500
N329—C384	1.34 (3)	C386—H386	0.9500
N329—C383	1.35 (3)	C1A—H1AA	0.9500
N329—Zn47	2.06 (2)	C1A—C6A	1.387 (18)
N336—C404	1.37 (3)	C405—H405	0.9500
N336—C408	1.28 (3)	C503—H503	0.9500
C352—C344	1.44 (2)	C9A—H9A	0.9500
C352—C351	1.41 (2)	C9A—C10A	1.388 (18)
C352—C353	1.32 (3)	C14A—H14A	0.9800
C325—C327	1.46 (3)	C14A—H14B	0.9800
C356—H356	0.9500	C14A—H14C	0.9800
C356—C357	1.37 (3)	C10A—H10A	0.9500
C356—C355	1.36 (3)	C13A—H13A	0.9900
C338—H338	0.9500	C13A—H13B	0.9900
C338—C339	1.38 (3)	C6A—H6A	0.9500
C338—C337	1.38 (3)	C15A—H15A	0.9800
C303—C304	1.41 (3)	C15A—H15B	0.9800
C303—C306	1.43 (2)	C15A—H15C	0.9800
C303—C302	1.38 (2)	I404—Zn42	2.511 (12)
C304—H304	0.9500	Zn42—I403	2.532 (13)
C304—C305	1.37 (3)	I414—Zn47	2.535 (16)
C357—C358	1.37 (3)	Zn47—I413	2.522 (16)
C380—C388	1.49 (2)	I401—Zn41	2.519 (14)
C354—H354	0.9500	Zn41—I402	2.577 (14)
C354—C353	1.35 (3)	I405—Zn43	2.494 (15)
C316—C308	1.48 (3)	Zn43—I406	2.538 (15)
C316—C315	1.45 (3)	I416—Zn48	2.523 (15)
C316—C317	1.36 (3)	Zn48—I415	2.542 (15)
N334—C397	1.29 (3)	I307—Zn34	2.524 (10)
N334—C398	1.31 (3)	Zn34—I308	2.527 (10)
C378—C375	1.45 (3)	I312—Zn46	2.547 (7)
C388—C389	1.34 (3)	Zn46—I311	2.542 (8)
C388—C387	1.42 (3)	I507—Zn54	2.46 (6)
N331—C391	1.34 (4)	I508—Zn54	2.46 (6)
N331—C395	1.32 (4)	Zn58—I515	2.54 (5)
N331—Zn48	2.09 (2)	Zn58—I516	2.54 (5)
N331—Zn58	2.28 (10)	C403—H403	0.9500
C315—H315	0.9500	C403—C402	1.37 (4)
C315—C314	1.30 (3)	C402—H402	0.9500
C339—C340	1.35 (3)	C367—H367	0.9500
C341—H341	0.9500	C367—C366	1.39 (4)
C341—C340	1.38 (2)	C366—H366	0.9500
I309—Zn35—I310	125.82 (13)	N307—C319—H319	119.4
N318—Zn35—I309	104.2 (6)	C320—C319—H319	119.4
N318—Zn35—I310	107.9 (6)	N332—C398—C406	117 (2)
N319—Zn35—I309	109.4 (6)	N334—C398—N332	124 (2)
N319—Zn35—I310	106.9 (5)	N334—C398—C406	119 (2)
N319—Zn35—N318	99.5 (6)	C376—C375—C378	119 (2)
I303—Zn32—I304	124.2 (3)	C374—C375—C378	124 (2)
N307—Zn32—I304	106.4 (6)	C374—C375—C376	116 (2)
N307—Zn32—I303	107.0 (6)	N305—C311—H311	120.8
N307—Zn32—N306	101.8 (7)	N305—C311—C310	118 (2)
N306—Zn32—I304	108.0 (7)	C310—C311—H311	120.8
N306—Zn32—I303	107.3 (7)	N306—C314—H314	118.5
I407—Zn44—I408	125.7 (12)	C315—C314—N306	123 (2)
N323^i—Zn44—I408	102.0 (10)	C315—C314—H314	118.5
N323^i—Zn44—I407	109.5 (11)	N307—C323—H323	118.0
N323^i—Zn44—N317	107.4 (12)	N307—C323—C322	124 (2)
N317—Zn44—I408	105.1 (10)	C322—C323—H323	118.0
N317—Zn44—I407	105.9 (10)	N310—C326—N308	126 (2)
I313—Zn37—I314	124.3 (5)	N310—C326—C334	119 (2)
N335^ii—Zn37—I314	104.7 (7)	N308—C326—C334	115.0 (19)
N335^ii—Zn37—I313	108.3 (7)	C369—C370—C362	120.1 (19)
N335^ii—Zn37—N329	104.0 (9)	C371—C370—C362	120 (2)
N329—Zn37—I314	106.3 (6)	C371—C370—C369	120 (2)
N329—Zn37—I313	107.3 (7)	N323—C365—C364	122 (3)
I301—Zn31—I302	128.4 (3)	N323—C365—H365	118.8
N301—Zn31—I301	105.9 (7)	C364—C365—H365	118.8
N301—Zn31—I302	109.1 (7)	N333—C396—C393	117 (2)
N301—Zn31—N311^iii	94.6 (7)	N332—C396—N333	126 (2)
N311^iii—Zn31—I301	110.5 (6)	N332—C396—C393	117 (2)
N311^iii—Zn31—I302	103.2 (6)	C339—C340—C341	117 (2)
I318—Zn39—I317	121.22 (14)	C339—C340—H340	121.3
N305^iv—Zn39—I317	111.2 (6)	C341—C340—H340	121.3
N305^iv—Zn39—I318	105.9 (6)	N319—C359—H359	119.1
N336—Zn39—I317	106.8 (6)	N319—C359—C358	122 (2)
N336—Zn39—I318	108.2 (6)	C358—C359—H359	119.1
N336—Zn39—N305^iv	101.8 (8)	C401—C400—H400	119.7
I411—Zn36—I412	123.7 (7)	C399—C400—C401	121 (2)
N324—Zn36—I411	108.7 (9)	C399—C400—H400	119.7
N324—Zn36—I412	105.0 (9)	C345—C349—C348	120 (2)
N324—Zn36—N325	102.2 (9)	C345—C349—H349	120.2
N325—Zn36—I411	111.3 (9)	C348—C349—H349	120.2
N325—Zn36—I412	103.9 (8)	N318—C350—C351	122.2 (19)
I305—Zn33—I306	121.5 (3)	N318—C350—H350	118.9
N313—Zn33—I306	105.9 (6)	C351—C350—H350	118.9
N313—Zn33—I305	112.0 (6)	C13A—O1A—H1A	109.5
N312—Zn33—I306	103.8 (7)	C309—C310—C311	123 (2)
N312—Zn33—I305	109.5 (7)	C309—C310—H310	118.3
N312—Zn33—N313	102.3 (8)	C311—C310—H310	118.3
I316—Zn38—I315	127.1 (5)	C345—C346—H346	119.6
N330—Zn38—I315	105.2 (8)	C345—C346—C347	121 (2)
N330—Zn38—I316	107.8 (7)	C347—C346—H346	119.6
N331—Zn38—I315	110.7 (9)	N306—C318—H318	119.3
N331—Zn38—I316	104.5 (8)	N306—C318—C317	121.3 (19)
N331—Zn38—N330	97.7 (8)	C317—C318—H318	119.3
C326—N310—C325	114.6 (19)	C327—C328—H328	121.1
C342—N314—C344	115.7 (13)	C329—C328—C327	118 (2)
C360—N320—C362	114.4 (15)	C329—C328—H328	121.1
C325—N309—C324	114.2 (19)	C316—C317—C318	121 (2)
C380—N326—C378	115.0 (17)	C316—C317—H317	119.3
C306—N302—C308	116.0 (16)	C318—C317—H317	119.3
C343—N315—C342	116.1 (14)	C334—C335—H335	119.1
C343—N316—C344	116.0 (15)	C334—C335—C336	122 (3)
C308—N304—C307	115.0 (16)	C336—C335—H335	119.1
C311—N305—Zn39^vi	116.7 (15)	C400—C399—C397	123 (2)
C312—N305—Zn39^vi	123.8 (14)	C400—C399—C503	112 (4)
C312—N305—C311	119.4 (18)	C400—C399—C403	118 (2)
C360—N321—C361	112.7 (18)	C503—C399—C397	120 (3)
C341—N313—Zn33	125.1 (14)	C403—C399—C397	118 (2)
C341—N313—Zn43	112.4 (15)	C8A—C7A—C4A	120 (2)
C337—N313—Zn33	118.6 (15)	C8A—C7A—C12A	118.7 (17)
C337—N313—C341	116.3 (18)	C12A—C7A—C4A	121 (2)
C337—N313—Zn43	131.2 (16)	C8A—O2A—C14A	117 (3)
C319—N307—Zn32	123.7 (16)	C3A—C4A—C7A	120 (2)
C319—N307—Zn42	118.4 (17)	C3A—C4A—C5A	120.8 (19)
C323—N307—Zn32	119.1 (13)	C5A—C4A—C7A	119 (2)
C323—N307—C319	117.2 (19)	C375—C376—H376	120.8
C323—N307—Zn42	124.3 (14)	C377—C376—C375	118 (2)
C354—N318—Zn35	120.5 (13)	C377—C376—H376	120.8
C350—N318—Zn35	120.6 (13)	N330—C390—C389	117 (2)
C350—N318—C354	118.7 (17)	N330—C390—H390	121.5
C355—N319—Zn35	122.5 (16)	C389—C390—H390	121.5
C359—N319—Zn35	118.2 (13)	C381—C385—H385	119.3
C359—N319—C355	119.3 (17)	C384—C385—C381	121 (2)
Zn44^v—N323—Zn54^v	21.3 (11)	C384—C385—H385	119.3
C365—N323—Zn44^v	123 (2)	N324—C368—H368	117.8
C365—N323—C466	105 (6)	N324—C368—C369	124 (3)
C365—N323—Zn34^v	124.7 (19)	C369—C368—H368	117.8
C365—N323—Zn54^v	144 (2)	C357—C358—C359	119 (2)
C365—N323—C366	118 (2)	C357—C358—H358	120.7
C466—N323—Zn44^v	121 (2)	C359—C358—H358	120.7
C466—N323—Zn34^v	118 (2)	C309—C313—H313	120.7
C466—N323—Zn54^v	103 (3)	C309—C313—C312	119 (2)
Zn34^v—N323—Zn54^v	19.1 (11)	C312—C313—H313	120.7
C366—N323—Zn54^v	97.7 (19)	C303—C302—H302	120.8
C324—N308—C326	114.9 (17)	C303—C302—C301	118.4 (18)
N320—C360—N321	126.9 (15)	C301—C302—H302	120.8
N320—C360—C357	116.8 (15)	C392—C393—C396	123 (2)
N321—C360—C357	116.2 (18)	C392—C393—C394	116 (2)
C379—N327—C378	112.7 (17)	C394—C393—C396	121 (3)
C380—N328—C379	116.8 (17)	N305—C312—C313	124 (2)
C307—N303—C306	118.8 (18)	N305—C312—H312	118.1
C390—N330—Zn38	121.5 (15)	C313—C312—H312	118.1
C390—N330—Zn48	117.7 (15)	C334—C333—H333	120.8
C390—N330—Zn58	105 (3)	C334—C333—C332	118 (3)
C386—N330—Zn38	116.7 (17)	C332—C333—H333	120.8
C386—N330—C390	121 (2)	N336—C404—H404	118.7
C386—N330—Zn48	121.2 (17)	C405—C404—N336	123 (3)
C386—N330—Zn58	128 (3)	C405—C404—H404	118.7
C368—N324—Zn36	119.4 (18)	N325—C377—C376	121 (3)
C368—N324—Zn46	125.8 (18)	N325—C377—H377	119.3
C372—N324—Zn36	125 (2)	C376—C377—H377	119.3
C372—N324—C368	116 (2)	N329—C384—H384	118.8
C372—N324—Zn46	118 (2)	C385—C384—N329	122 (2)
C314—N306—Zn32	121.8 (15)	C385—C384—H384	118.8
C314—N306—Zn42	125.6 (15)	C4A—C3A—H3A	119.5
C318—N306—Zn32	120.1 (15)	C4A—C3A—C2A	121 (2)
C318—N306—C314	117.9 (19)	C2A—C3A—H3A	119.5
C318—N306—Zn42	115.8 (15)	C3A—C2A—H2A	120.6
C397—N333—C396	112 (2)	C1A—C2A—C3A	119 (2)
Zn37^iii—N335—Zn47^iii	2.2 (7)	C1A—C2A—H2A	120.6
C401—N335—Zn37^iii	123.0 (18)	C4A—C5A—C13A	121 (2)
C401—N335—C502	111 (5)	C6A—C5A—C4A	118 (2)
C401—N335—Zn47^iii	120.8 (19)	C6A—C5A—C13A	121 (2)
C401—N335—C402	122 (2)	C12A—O3A—C15A	117 (3)
C502—N335—Zn37^iii	116 (2)	C327—C331—H331	119.7
C502—N335—Zn47^iii	117 (2)	C327—C331—C330	121 (3)
C305—N301—Zn31	122.7 (14)	C330—C331—H331	119.7
C305—N301—Zn41	128.2 (14)	N317—C347—C346	121 (2)
C301—N301—Zn31	119.9 (15)	N317—C347—H347	119.4
C301—N301—C305	116.1 (17)	C346—C347—H347	119.4
C301—N301—Zn41	115.7 (15)	C375—C374—H374	120.5
C377—N325—Zn36	121 (2)	C373—C374—C375	119 (2)
C377—N325—Zn46	113 (2)	C373—C374—H374	120.5
C373—N325—Zn36	115.8 (16)	C393—C392—H392	117.8
C373—N325—C377	123 (2)	C393—C392—C391	124 (3)
C373—N325—Zn46	123.1 (15)	C391—C392—H392	117.8
C336—N312—Zn33	121.3 (19)	N312—C336—C335	123 (3)
C336—N312—Zn43	132 (2)	N312—C336—H336	118.3
C332—N312—Zn33	123 (2)	C335—C336—H336	118.3
C332—N312—C336	116 (3)	C370—C369—H369	121.1
C332—N312—Zn43	112 (2)	C368—C369—C370	118 (2)
C320—C321—C324	121.8 (17)	C368—C369—H369	121.1
C320—C321—C322	121 (2)	N329—C383—C382	124 (2)
C322—C321—C324	117 (2)	N329—C383—H383	117.9
C349—C345—C343	119.0 (18)	C382—C383—H383	117.9
C346—C345—C343	123.5 (18)	N325—C373—C374	121 (2)
C346—C345—C349	117.6 (19)	N325—C373—H373	119.4
C361—N322—C362	114.1 (17)	C374—C373—H373	119.4
C396—N332—C398	114 (2)	C321—C322—H322	121.9
C364—C363—C361	124.6 (18)	C323—C322—C321	116 (2)
C364—C363—C467	104 (5)	C323—C322—H322	121.9
C364—C363—C367	118 (2)	C7A—C8A—C9A	120.5 (19)
C467—C363—C361	119 (3)	O2A—C8A—C7A	115.9 (19)
C367—C363—C361	117 (2)	O2A—C8A—C9A	124 (2)
N309—C324—C321	117.7 (19)	C363—C467—H467	120.6
N308—C324—N309	122.4 (17)	C466—C467—C363	119 (4)
N308—C324—C321	119.9 (16)	C466—C467—H467	120.6
N314—C342—N315	123.7 (16)	C388—C387—H387	123.0
N314—C342—C339	118.3 (14)	C386—C387—C388	114 (2)
N315—C342—C339	117.7 (15)	C386—C387—H387	123.0
C382—C381—C379	122.0 (19)	C12A—C11A—H11A	119.6
C382—C381—C385	117 (2)	C10A—C11A—H11A	119.6
C385—C381—C379	120.9 (18)	C10A—C11A—C12A	121 (2)
N304—C307—C309	116.9 (16)	N301—C301—C302	125 (2)
N303—C307—N304	122.3 (17)	N301—C301—H301	117.3
N303—C307—C309	120.5 (18)	C302—C301—H301	117.3
C310—C309—C307	117.7 (17)	N324—C372—H372	117.0
C313—C309—C307	126.1 (19)	N324—C372—C371	126 (3)
C313—C309—C310	116.1 (18)	C371—C372—H372	117.0
N321—C361—C363	115.1 (19)	N336—C408—H408	118.4
N322—C361—N321	127.1 (17)	N336—C408—C407	123 (2)
N322—C361—C363	117.8 (18)	C407—C408—H408	118.4
C329—N311—Zn31^ii	122.8 (19)	C370—C371—C372	116 (3)
C329—N311—Zn41^ii	131 (2)	C370—C371—H371	121.9
C330—N311—Zn31^ii	120.3 (15)	C372—C371—H371	121.9
C330—N311—C329	117 (2)	C406—C407—H407	120.1
C330—N311—Zn41^ii	111.6 (17)	C408—C407—C406	120 (2)
C348—N317—Zn44	127.9 (16)	C408—C407—H407	120.1
C348—N317—C347	117.5 (18)	N323—C466—H466	120.3
C348—N317—Zn34	123.1 (15)	C467—C466—N323	119 (4)
C348—N317—Zn54	105 (3)	C467—C466—H466	120.3
C347—N317—Zn44	114.6 (16)	N335—C502—H502	119.3
C347—N317—Zn34	119.5 (15)	N335—C502—C503	121 (4)
C347—N317—Zn54	136 (3)	C503—C502—H502	119.3
C384—N329—Zn37	123.7 (16)	N331—C391—C392	118 (3)
C384—N329—C383	117 (2)	N331—C391—H391	121.1
C384—N329—Zn47	122.1 (17)	C392—C391—H391	121.1
C383—N329—Zn37	119.0 (15)	N331—C395—H395	118.2
C383—N329—Zn47	120.0 (16)	N331—C395—C394	124 (3)
C404—N336—Zn39	121.4 (18)	C394—C395—H395	118.2
C408—N336—Zn39	119 (2)	N312—C332—C333	124 (3)
C408—N336—C404	118 (3)	N312—C332—H332	117.9
C351—C352—C344	121.3 (17)	C333—C332—H332	117.9
C353—C352—C344	123.6 (17)	N311—C330—C331	122 (2)
C353—C352—C351	115.0 (16)	N311—C330—H330	119.0
N310—C325—N309	127.7 (19)	N311—C330—Zn41^ii	40.8 (11)
N310—C325—C327	115.9 (18)	C331—C330—H330	119.0
N309—C325—C327	116 (2)	C331—C330—Zn41^ii	163 (2)
C357—C356—H356	118.6	Zn41^ii—C330—H330	78.3
C355—C356—H356	118.6	C393—C394—C395	117 (3)
C355—C356—C357	123 (2)	C393—C394—H394	121.3
C339—C338—H338	122.2	C395—C394—H394	121.3
C337—C338—H338	122.2	N330—C386—C387	125 (2)
C337—C338—C339	116 (2)	N330—C386—H386	117.5
C304—C303—C306	121.0 (17)	C387—C386—H386	117.5
C302—C303—C304	117.3 (17)	C2A—C1A—H1AA	119.9
C302—C303—C306	121.7 (17)	C6A—C1A—C2A	120 (2)
C303—C304—H304	121.3	C6A—C1A—H1AA	119.9
C305—C304—C303	117.4 (17)	C406—C405—H405	120.3
C305—C304—H304	121.3	C404—C405—C406	119 (3)
C356—C357—C360	121.5 (17)	C404—C405—H405	120.3
C358—C357—C360	121 (2)	C399—C503—H503	121.6
C358—C357—C356	118 (2)	C502—C503—C399	117 (4)
N326—C380—C388	115.7 (17)	C502—C503—H503	121.6
N328—C380—N326	125.2 (18)	O3A—C12A—C7A	116 (2)
N328—C380—C388	119.0 (17)	O3A—C12A—C11A	124 (2)
N318—C354—H354	120.2	C11A—C12A—C7A	120 (2)
N318—C354—C353	119.6 (19)	C8A—C9A—H9A	119.6
C353—C354—H354	120.2	C10A—C9A—C8A	121 (2)
C315—C316—C308	123.4 (16)	C10A—C9A—H9A	119.6
C317—C316—C308	122.1 (18)	O2A—C14A—H14A	109.5
C317—C316—C315	114.5 (19)	O2A—C14A—H14B	109.5
C397—N334—C398	116 (2)	O2A—C14A—H14C	109.5
N326—C378—N327	125.2 (18)	H14A—C14A—H14B	109.5
N326—C378—C375	118 (2)	H14A—C14A—H14C	109.5
N327—C378—C375	116.8 (19)	H14B—C14A—H14C	109.5
N302—C306—C303	121.8 (18)	C11A—C10A—C9A	119 (2)
N303—C306—N302	122.3 (18)	C11A—C10A—H10A	120.6
N303—C306—C303	115.9 (18)	C9A—C10A—H10A	120.6
N302—C308—C316	115.4 (15)	O1A—C13A—C5A	113 (2)
N304—C308—N302	125.6 (18)	O1A—C13A—H13A	108.9
N304—C308—C316	119.1 (17)	O1A—C13A—H13B	108.9
C389—C388—C380	122 (2)	C5A—C13A—H13A	108.9
C389—C388—C387	121 (2)	C5A—C13A—H13B	108.9
C387—C388—C380	116.5 (17)	H13A—C13A—H13B	107.7
N315—C343—C345	116.5 (15)	C5A—C6A—H6A	119.3
N316—C343—N315	124.4 (15)	C1A—C6A—C5A	121 (2)
N316—C343—C345	119.1 (15)	C1A—C6A—H6A	119.3
C391—N331—Zn38	116 (2)	O3A—C15A—H15A	109.5
C391—N331—Zn48	124 (2)	O3A—C15A—H15B	109.5
C391—N331—Zn58	151 (3)	O3A—C15A—H15C	109.5
C395—N331—Zn38	123 (2)	H15A—C15A—H15B	109.5
C395—N331—C391	120 (2)	H15A—C15A—H15C	109.5
C395—N331—Zn48	115 (2)	H15B—C15A—H15C	109.5
C395—N331—Zn58	87 (2)	N307—Zn42—I404	105.7 (8)
C316—C315—H315	119.1	N307—Zn42—I403	109.0 (7)
C314—C315—C316	122 (2)	N306—Zn42—N307	103.7 (9)
C314—C315—H315	119.1	N306—Zn42—I404	101.1 (8)
C338—C339—C342	119.7 (16)	N306—Zn42—I403	110.6 (9)
C340—C339—C342	120.2 (17)	I404—Zn42—I403	124.8 (7)
C340—C339—C338	120.1 (17)	N335^ii—Zn47—I414	109.0 (11)
N313—C341—H341	117.9	N335^ii—Zn47—I413	107.9 (11)
N313—C341—C340	124 (2)	N329—Zn47—N335^ii	98.1 (12)
C340—C341—H341	117.9	N329—Zn47—I414	107.4 (10)
N314—C344—C352	119.3 (14)	N329—Zn47—I413	107.3 (11)
N316—C344—N314	124.0 (15)	I413—Zn47—I414	124.0 (11)
N316—C344—C352	116.5 (16)	N301—Zn41—C330^iii	101.7 (11)
C328—C327—C325	121.9 (19)	N301—Zn41—I401	100.9 (9)
C328—C327—C331	116 (2)	N301—Zn41—I402	107.4 (10)
C331—C327—C325	122 (2)	N311^iii—Zn41—N301	104.7 (10)
N327—C379—N328	124.6 (18)	N311^iii—Zn41—C330^iii	27.6 (9)
N327—C379—C381	117.9 (17)	N311^iii—Zn41—I401	102.9 (11)
N328—C379—C381	117.5 (17)	N311^iii—Zn41—I402	110.5 (10)
N320—C362—C370	118.8 (17)	I401—Zn41—I402	128.1 (8)
N322—C362—N320	124 (2)	N313—Zn43—N312	101.3 (9)
N322—C362—C370	116.8 (17)	N313—Zn43—I405	104.2 (8)
C363—C364—H364	119.0	N313—Zn43—I406	110.3 (9)
C363—C364—C365	122 (2)	N312—Zn43—I405	101.5 (9)
C365—C364—H364	119.0	N312—Zn43—I406	118.9 (10)
N319—C355—C356	119 (2)	I405—Zn43—I406	118.4 (7)
N319—C355—H355	120.3	N330—Zn48—N331	98.2 (8)
C356—C355—H355	120.3	N330—Zn48—I416	109.3 (9)
N311—C329—H329	116.7	N330—Zn48—I415	102.4 (8)
N311—C329—C328	127 (3)	N331—Zn48—I416	106.1 (10)
C328—C329—H329	116.7	N331—Zn48—I415	108.7 (10)
C335—C334—C326	123 (2)	I416—Zn48—I415	128.2 (6)
C335—C334—C333	116 (3)	N323^i—Zn34—I307	106.0 (8)
C333—C334—C326	120 (2)	N323^i—Zn34—I308	109.4 (8)
N301—C305—C304	125.5 (18)	N317—Zn34—N323^i	101.4 (9)
N301—C305—H305	117.3	N317—Zn34—I307	105.5 (8)
C304—C305—H305	117.3	N317—Zn34—I308	108.2 (8)
C321—C320—H320	120.0	I307—Zn34—I308	124.0 (8)
C321—C320—C319	120 (2)	N324—Zn46—N325	101.9 (8)
C319—C320—H320	120.0	N324—Zn46—I312	110.8 (7)
C388—C389—H389	119.0	N324—Zn46—I311	103.5 (7)
C388—C389—C390	122 (2)	N325—Zn46—I312	106.5 (7)
C390—C389—H389	119.0	N325—Zn46—I311	110.5 (6)
N317—C348—H348	118.3	I311—Zn46—I312	122.0 (3)
N317—C348—C349	123 (2)	N323^i—Zn54—I507	95 (3)
C349—C348—H348	118.3	N323^i—Zn54—I508	105 (4)
C352—C351—H351	119.6	N317—Zn54—N323^i	99 (5)
C350—C351—C352	120.8 (18)	N317—Zn54—I507	96 (3)
C350—C351—H351	119.6	N317—Zn54—I508	128 (4)
C352—C353—C354	123.5 (18)	I507—Zn54—I508	127 (5)
C352—C353—H353	118.2	N330—Zn58—N331	90 (3)
C354—C353—H353	118.2	N330—Zn58—I515	96 (2)
N333—C397—C399	114 (2)	N330—Zn58—I516	117 (3)
N334—C397—N333	127 (2)	N331—Zn58—I515	88.0 (19)
N334—C397—C399	118.3 (19)	N331—Zn58—I516	133 (4)
C381—C382—H382	121.2	I515—Zn58—I516	123 (4)
C381—C382—C383	118 (2)	C399—C403—H403	121.4
C383—C382—H382	121.2	C402—C403—C399	117 (3)
N313—C337—C338	126 (2)	C402—C403—H403	121.4
N313—C337—H337	117.1	N335—C402—C403	122 (3)
C338—C337—H337	117.1	N335—C402—H402	118.8
N335—C401—H401	120.1	C403—C402—H402	118.8
N335—C401—C400	120 (2)	C363—C367—H367	121.0
C400—C401—H401	120.1	C366—C367—C363	118 (3)
C407—C406—C398	122 (2)	C366—C367—H367	121.0
C405—C406—C398	121 (2)	N323—C366—H366	119.8
C405—C406—C407	116 (3)	C367—C366—N323	120 (3)
N307—C319—C320	121 (2)	C367—C366—H366	119.8
Zn35—N318—C354—C353	175 (2)	C355—C356—C357—C358	−4 (3)
Zn35—N318—C350—C351	−178 (2)	C329—N311—C330—C331	−3 (4)
Zn35—N319—C355—C356	−172.9 (14)	C329—N311—C330—Zn41^ii	173 (3)
Zn35—N319—C359—C358	174.9 (19)	C334—C335—C336—N312	−2 (6)
Zn32—N307—C319—C320	173.3 (17)	C334—C333—C332—N312	1 (6)
Zn32—N307—C323—C322	−175.2 (19)	C305—N301—C301—C302	−1 (5)
Zn32—N306—C314—C315	−174 (2)	C320—C321—C324—N309	−2 (3)
Zn32—N306—C318—C317	174 (2)	C320—C321—C324—N308	177 (2)
Zn44^v—N323—C365—C364	−179 (2)	C320—C321—C322—C323	−10 (4)
Zn44^v—N323—C366—C367	178 (3)	C389—C388—C387—C386	0 (4)
Zn44—N317—C348—C349	−176 (2)	C348—N317—C347—C346	−4 (4)
Zn44—N317—C347—C346	178 (2)	C351—C352—C344—N314	4 (3)
Zn37^iii—N335—C401—C400	179.8 (17)	C351—C352—C344—N316	−179 (2)
Zn37^iii—N335—C502—C503	−169 (9)	C351—C352—C353—C354	−3 (4)
Zn37—N329—C384—C385	177 (2)	C353—C352—C344—N314	−176 (2)
Zn37—N329—C383—C382	−178 (2)	C353—C352—C344—N316	1 (3)
Zn31—N301—C305—C304	166 (2)	C353—C352—C351—C350	0 (4)
Zn31—N301—C301—C302	−168 (3)	C397—N333—C396—N332	8 (3)
Zn31^ii—N311—C329—C328	171.7 (19)	C397—N333—C396—C393	−172 (2)
Zn31^ii—N311—C330—C331	−176 (2)	C397—N334—C398—N332	−1 (4)
Zn39^vi—N305—C311—C310	−178 (2)	C397—N334—C398—C406	−176 (2)
Zn39^vi—N305—C312—C313	−179 (2)	C397—C399—C503—C502	−175 (8)
Zn39—N336—C404—C405	−170 (3)	C397—C399—C403—C402	178 (4)
Zn39—N336—C408—C407	176 (3)	C382—C381—C379—N327	−2 (3)
Zn36—N324—C368—C369	−180 (3)	C382—C381—C379—N328	180 (2)
Zn36—N324—C372—C371	179 (3)	C382—C381—C385—C384	0 (4)
Zn36—N325—C377—C376	180 (2)	C337—N313—C341—C340	0 (4)
Zn36—N325—C373—C374	176 (2)	C337—C338—C339—C342	−173 (2)
Zn33—N313—C341—C340	−179.0 (19)	C337—C338—C339—C340	7 (4)
Zn33—N313—C337—C338	−174 (2)	C401—N335—C502—C503	45 (13)
Zn33—N312—C336—C335	180 (3)	C401—N335—C402—C403	−6 (6)
Zn33—N312—C332—C333	−179 (3)	C401—C400—C399—C397	−178 (2)
Zn38—N330—C390—C389	−167.2 (19)	C401—C400—C399—C503	26 (7)
Zn38—N330—C386—C387	170 (3)	C401—C400—C399—C403	−8 (4)
Zn38—N331—C391—C392	172.6 (17)	C319—N307—C323—C322	3 (3)
Zn38—N331—C395—C394	−174 (3)	C398—N332—C396—N333	−4 (3)
N310—C325—C327—C328	−175.3 (19)	C398—N332—C396—C393	176 (2)
N310—C325—C327—C331	1 (3)	C398—N334—C397—N333	7 (4)
N314—C342—C339—C338	166 (2)	C398—N334—C397—C399	−177 (2)
N314—C342—C339—C340	−13 (3)	C398—C406—C407—C408	−175 (3)
N320—C360—C357—C356	167.3 (17)	C398—C406—C405—C404	−179 (3)
N320—C360—C357—C358	−11 (3)	C375—C376—C377—N325	4 (5)
N320—C362—C370—C369	16 (3)	C375—C374—C373—N325	6 (4)
N320—C362—C370—C371	−160 (3)	C311—N305—C312—C313	−1 (4)
N309—C325—C327—C328	3 (3)	C314—N306—C318—C317	0 (4)
N309—C325—C327—C331	180 (2)	C323—N307—C319—C320	−5 (3)
N326—C380—C388—C389	−177 (2)	C326—N310—C325—N309	−2 (3)
N326—C380—C388—C387	4 (3)	C326—N310—C325—C327	176.3 (18)
N326—C378—C375—C376	8 (4)	C326—N308—C324—N309	1 (3)
N326—C378—C375—C374	−173 (2)	C326—N308—C324—C321	−178.2 (18)
N315—C342—C339—C338	−9 (3)	C326—C334—C335—C336	178 (3)
N315—C342—C339—C340	172 (2)	C326—C334—C333—C332	−177 (3)
N304—C307—C309—C310	175 (2)	C365—N323—C466—C467	−43 (18)
N304—C307—C309—C313	−5 (4)	C365—N323—C366—C367	9 (5)
N305—C311—C310—C309	−3 (4)	C396—N333—C397—N334	−10 (4)
N321—C360—C357—C356	−15 (3)	C396—N333—C397—C399	173.8 (19)
N321—C360—C357—C358	167 (2)	C396—N332—C398—N334	0 (3)
N313—C341—C340—C339	−3 (4)	C396—N332—C398—C406	175 (2)
N307—C323—C322—C321	4 (4)	C396—C393—C392—C391	−179 (2)
N318—C354—C353—C352	3 (4)	C396—C393—C394—C395	177 (3)
N319—C359—C358—C357	−2 (4)	C359—N319—C355—C356	7 (3)
C360—N320—C362—N322	1 (3)	C400—C399—C503—C502	−19 (13)
C360—N320—C362—C370	−179.2 (16)	C400—C399—C403—C402	7 (6)
C360—N321—C361—N322	4 (3)	C349—C345—C343—N315	173 (2)
C360—N321—C361—C363	−174.2 (16)	C349—C345—C343—N316	−7 (3)
C360—C357—C358—C359	−176 (2)	C349—C345—C346—C347	0 (4)
N327—C378—C375—C376	−175 (2)	C350—N318—C354—C353	0 (4)
N327—C378—C375—C374	4 (4)	C310—C309—C313—C312	3 (4)
N328—C380—C388—C389	4 (3)	C346—C345—C343—N315	−6 (3)
N328—C380—C388—C387	−176 (2)	C346—C345—C343—N316	174 (2)
N303—C307—C309—C310	−11 (4)	C346—C345—C349—C348	2 (4)
N303—C307—C309—C313	169 (3)	C318—N306—C314—C315	0 (4)
N324—C368—C369—C370	1 (6)	C328—C327—C331—C330	−9 (4)
N324—C372—C371—C370	0 (6)	C317—C316—C308—N302	178 (2)
N306—C318—C317—C316	−1 (4)	C317—C316—C308—N304	0 (4)
N333—C397—C399—C400	11 (3)	C317—C316—C315—C314	−2 (4)
N333—C397—C399—C503	165 (8)	C335—C334—C326—N310	−17 (4)
N333—C397—C399—C403	−159 (3)	C335—C334—C326—N308	159 (3)
N333—C396—C393—C392	14 (4)	C335—C334—C333—C332	−1 (5)
N333—C396—C393—C394	−167 (3)	C399—C403—C402—N335	0 (7)
N335—C401—C400—C399	2 (4)	C7A—C4A—C3A—C2A	−176 (3)
N335—C502—C503—C399	−17 (17)	C7A—C4A—C5A—C13A	−1 (5)
C321—C320—C319—N307	−1 (4)	C7A—C4A—C5A—C6A	177 (3)
C345—C346—C347—N317	1 (5)	C7A—C8A—C9A—C10A	−3 (5)
N322—C362—C370—C369	−164 (2)	O2A—C8A—C9A—C10A	177 (3)
N322—C362—C370—C371	20 (3)	C4A—C7A—C8A—O2A	0 (5)
N332—C396—C393—C392	−166 (2)	C4A—C7A—C8A—C9A	179 (3)
N332—C396—C393—C394	13 (4)	C4A—C7A—C12A—O3A	2 (4)
C363—C364—C365—N323	7 (4)	C4A—C7A—C12A—C11A	−177 (3)
C363—C467—C466—N323	7 (24)	C4A—C3A—C2A—C1A	−2 (5)
C363—C367—C366—N323	−4 (5)	C4A—C5A—C13A—O1A	−159 (3)
C324—N309—C325—N310	3 (3)	C4A—C5A—C6A—C1A	1 (5)
C324—N309—C325—C327	−175.4 (16)	C376—C375—C374—C373	−7 (4)
C324—N308—C326—N310	0 (3)	C390—N330—C386—C387	0 (6)
C324—N308—C326—C334	−175.6 (18)	C385—C381—C379—N327	−177 (2)
C324—C321—C320—C319	−177 (2)	C385—C381—C379—N328	4 (3)
C324—C321—C322—C323	175 (2)	C385—C381—C382—C383	−2 (4)
C342—N314—C344—N316	0 (3)	C368—N324—C372—C371	−3 (6)
C342—N314—C344—C352	176 (2)	C313—C309—C310—C311	−1 (4)
C342—N315—C343—N316	−2 (3)	C302—C303—C304—C305	1 (4)
C342—N315—C343—C345	179.0 (19)	C302—C303—C306—N302	170 (3)
C342—C339—C340—C341	178 (2)	C302—C303—C306—N303	−10 (4)
C381—C382—C383—N329	2 (4)	C393—C392—C391—N331	0 (4)
C381—C385—C384—N329	1 (4)	C312—N305—C311—C310	4 (4)
C307—N304—C308—N302	−4 (3)	C333—C334—C326—N310	159 (3)
C307—N304—C308—C316	175 (2)	C333—C334—C326—N308	−24 (3)
C307—N303—C306—N302	−3 (4)	C333—C334—C335—C336	1 (5)
C307—N303—C306—C303	177 (2)	C404—N336—C408—C407	8 (6)
C307—C309—C310—C311	180 (100)	C377—N325—C373—C374	1 (4)
C307—C309—C313—C312	−177 (2)	C384—N329—C383—C382	−1 (4)
C309—C313—C312—N305	−2 (4)	C3A—C4A—C5A—C13A	−179 (3)
C361—N321—C360—N320	−6 (3)	C3A—C4A—C5A—C6A	−2 (5)
C361—N321—C360—C357	176.4 (16)	C3A—C2A—C1A—C6A	1 (5)
C361—N322—C362—N320	−2 (3)	C2A—C1A—C6A—C5A	−1 (5)
C361—N322—C362—C370	177.9 (17)	C5A—C4A—C3A—C2A	2 (5)
C361—C363—C364—C365	175 (2)	C331—C327—C328—C329	5 (3)
C361—C363—C467—C466	179 (12)	C347—N317—C348—C349	6 (4)
C361—C363—C367—C366	−177 (3)	C374—C375—C376—C377	3 (4)
N311—C329—C328—C327	0 (4)	C392—C393—C394—C395	−3 (5)
N317—C348—C349—C345	−5 (4)	C336—N312—C332—C333	−1 (5)
N336—C404—C405—C406	−7 (6)	C369—C370—C371—C372	3 (5)
N336—C408—C407—C406	−4 (7)	C383—N329—C384—C385	−1 (4)
C352—C351—C350—N318	3 (4)	C373—N325—C377—C376	−6 (5)
C325—N310—C326—N308	0 (3)	C322—C321—C324—N309	171.9 (19)
C325—N310—C326—C334	176.0 (18)	C322—C321—C324—N308	−9 (3)
C325—N309—C324—N308	−2 (2)	C322—C321—C320—C319	9 (4)
C325—N309—C324—C321	176.8 (16)	C8A—C7A—C4A—C3A	−72 (4)
C325—C327—C328—C329	−178 (2)	C8A—C7A—C4A—C5A	110 (4)
C325—C327—C331—C330	174 (2)	C8A—C7A—C12A—O3A	180 (3)
C356—C357—C358—C359	6 (3)	C8A—C7A—C12A—C11A	2 (5)
C338—C339—C340—C341	−1 (4)	C8A—C9A—C10A—C11A	3 (6)
C303—C304—C305—N301	1 (4)	C467—C363—C361—N321	−161 (8)
C303—C302—C301—N301	3 (6)	C467—C363—C361—N322	20 (8)
C304—C303—C306—N302	−8 (4)	C467—C363—C364—C365	−44 (6)
C304—C303—C306—N303	172 (2)	C387—C388—C389—C390	2 (4)
C304—C303—C302—C301	−2 (4)	C301—N301—C305—C304	0 (4)
C357—C356—C355—N319	−3 (3)	C372—N324—C368—C369	2 (6)
C380—N326—C378—N327	−7 (3)	C408—N336—C404—C405	−2 (5)
C380—N326—C378—C375	170 (2)	C371—C370—C369—C368	−4 (5)
C380—N328—C379—N327	−3 (3)	C407—C406—C398—N332	164 (3)
C380—N328—C379—C381	175.4 (19)	C407—C406—C398—N334	−21 (4)
C380—C388—C389—C390	−177 (2)	C407—C406—C405—C404	11 (5)
C380—C388—C387—C386	180 (3)	C466—N323—C365—C364	38 (7)
C354—N318—C350—C351	−3 (4)	C502—N335—C401—C400	−37 (7)
C316—C315—C314—N306	1 (4)	C391—N331—C395—C394	−3 (5)
N334—C397—C399—C400	−166 (2)	C395—N331—C391—C392	1 (4)
N334—C397—C399—C503	−12 (8)	C332—N312—C336—C335	2 (5)
N334—C397—C399—C403	24 (4)	C330—N311—C329—C328	−1 (4)
C378—N326—C380—N328	4 (3)	C394—C393—C392—C391	2 (4)
C378—N326—C380—C388	−175.0 (19)	C386—N330—C390—C389	3 (4)
C378—N327—C379—N328	1 (3)	C405—C406—C398—N332	−6 (4)
C378—N327—C379—C381	−177.9 (19)	C405—C406—C398—N334	169 (3)
C378—C375—C376—C377	−179 (3)	C405—C406—C407—C408	−5 (6)
C378—C375—C374—C373	174 (2)	C12A—C7A—C4A—C3A	107 (4)
C306—N302—C308—N304	3 (4)	C12A—C7A—C4A—C5A	−72 (4)
C306—N302—C308—C316	−175 (2)	C12A—C7A—C8A—O2A	−179 (3)
C306—N303—C307—N304	2 (4)	C12A—C7A—C8A—C9A	1 (5)
C306—N303—C307—C309	−171 (2)	C12A—C11A—C10A—C9A	0 (6)
C306—C303—C304—C305	178 (2)	C14A—O2A—C8A—C7A	−173 (3)
C306—C303—C302—C301	180 (3)	C14A—O2A—C8A—C9A	7 (5)
C308—N302—C306—N303	0 (3)	C10A—C11A—C12A—C7A	−2 (6)
C308—N302—C306—C303	−180 (2)	C10A—C11A—C12A—O3A	−180 (3)
C308—N304—C307—N303	1 (3)	C13A—C5A—C6A—C1A	179 (3)
C308—N304—C307—C309	174 (2)	C6A—C5A—C13A—O1A	24 (5)
C308—C316—C315—C314	179 (3)	C15A—O3A—C12A—C7A	−178 (4)
C308—C316—C317—C318	−179 (3)	C15A—O3A—C12A—C11A	0 (5)
C388—C389—C390—N330	−4 (4)	Zn42—N307—C319—C320	171.0 (18)
C388—C387—C386—N330	−1 (6)	Zn42—N307—C323—C322	−172.6 (19)
C343—N315—C342—N314	−2 (3)	Zn42—N306—C314—C315	−170 (2)
C343—N315—C342—C339	173 (2)	Zn42—N306—C318—C317	170 (2)
C343—N316—C344—N314	−3 (3)	Zn47^iii—N335—C401—C400	−179.9 (18)
C343—N316—C344—C352	−179.3 (19)	Zn47^iii—N335—C402—C403	179 (4)
C343—C345—C349—C348	−177 (2)	Zn47—N329—C384—C385	171 (2)
C343—C345—C346—C347	179 (2)	Zn47—N329—C383—C382	−172 (3)
N331—C395—C394—C393	4 (6)	Zn41—N301—C305—C304	180 (2)
C315—C316—C308—N302	−3 (3)	Zn41—N301—C301—C302	179 (3)
C315—C316—C308—N304	179 (2)	Zn41^ii—N311—C329—C328	170.3 (19)
C315—C316—C317—C318	2 (4)	Zn41^ii—N311—C330—C331	−176 (2)
C339—C338—C337—N313	−10 (4)	Zn43—N313—C341—C340	−176 (2)
C341—N313—C337—C338	7 (4)	Zn43—N313—C337—C338	−178 (2)
C344—N314—C342—N315	3 (3)	Zn43—N312—C336—C335	−171 (2)
C344—N314—C342—C339	−171.7 (19)	Zn43—N312—C332—C333	173 (3)
C344—N316—C343—N315	4 (3)	Zn48—N330—C390—C389	−175 (2)
C344—N316—C343—C345	−177.0 (19)	Zn48—N330—C386—C387	178 (3)
C344—C352—C351—C350	179 (2)	Zn48—N331—C391—C392	172.9 (17)
C344—C352—C353—C354	178 (2)	Zn48—N331—C395—C394	−176 (3)
C327—C331—C330—N311	9 (5)	Zn34^v—N323—C365—C364	178.5 (19)
C327—C331—C330—Zn41^ii	1 (10)	Zn34^v—N323—C466—C467	173 (13)
C379—N327—C378—N326	5 (3)	Zn34—N317—C348—C349	−172 (2)
C379—N327—C378—C375	−172 (2)	Zn34—N317—C347—C346	175 (2)
C379—N328—C380—N326	0 (3)	Zn46—N324—C368—C369	175 (3)
C379—N328—C380—C388	179.9 (19)	Zn46—N324—C372—C371	−177 (3)
C379—C381—C382—C383	−177 (2)	Zn46—N325—C377—C376	179 (100)
C379—C381—C385—C384	176 (2)	Zn46—N325—C373—C374	176 (2)
C362—N320—C360—N321	4 (3)	Zn54^v—N323—C365—C364	177 (5)
C362—N320—C360—C357	−178.8 (15)	Zn54—N317—C348—C349	175 (3)
C362—N322—C361—N321	−1 (3)	Zn54—N317—C347—C346	−168 (4)
C362—N322—C361—C363	177.9 (17)	Zn58—N330—C390—C389	157 (3)
C362—C370—C369—C368	−180 (3)	Zn58—N330—C386—C387	−148 (3)
C362—C370—C371—C372	179 (3)	Zn58—N331—C391—C392	166 (6)
C364—C363—C361—N321	−25 (3)	Zn58—N331—C395—C394	−176 (4)
C364—C363—C361—N322	156 (2)	C402—N335—C401—C400	5 (5)
C364—C363—C467—C466	36 (16)	C367—C363—C361—N321	151 (2)
C364—C363—C367—C366	0 (4)	C367—C363—C361—N322	−27 (3)
C355—N319—C359—C358	−5 (3)	C367—C363—C364—C365	−2 (4)
C355—C356—C357—C360	178.1 (18)	C366—N323—C365—C364	−10 (4)

Symmetry codes: (i) x, −y+1, z+1/2; (ii) x, −y, z+1/2; (iii) x, −y, z−1/2; (iv) x+1/2, y+1/2, z; (v) x, −y+1, z−1/2; (vi) x−1/2, y−1/2, z.

catena-[bis(mu-2,4,6-tri(pyridin-4-yl)-1,3,5-triazine)-hexaiodo-tri-zinc cyclohexane solvate (4_1_96b)

Crystal data

C36H24I6N12Zn3·0.289(C6H12)	F(000) = 5967
Mr = 1606.46	Dx = 1.387 Mg m^−3
Monoclinic, C2/c	Cu Kα radiation, λ = 1.54184 Å
a = 34.4432 (11) Å	Cell parameters from 13332 reflections
b = 15.0627 (4) Å	θ = 2.6–65.2°
c = 30.2136 (14) Å	µ = 20.20 mm^−1
β = 100.996 (4)°	T = 100 K
V = 15387.3 (10) Å^3	Block, colourless
Z = 8	0.22 × 0.16 × 0.07 mm

Data collection

Rigaku 007HF diffractometer equipped with Arc)Sec VHF Varimax confocal mirrors and a UG2 goniometer and HyPix Arc-100 detector	13871 independent reflections
Radiation source: Rotating anode, Rigaku 007 HF	9808 reflections with I > 2σ(I)
Arc)Sec VHF Varimax focusing mirrors monochromator	Rint = 0.042
Detector resolution: 10 pixels mm^-1	θmax = 68.3°, θmin = 2.6°
profile data from ω–scans	h = −41→41
Absorption correction: gaussian CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022) Numerical absorption correction based on gaussian integration over a multifaceted crystal model Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.	k = −17→17
Tmin = 0.056, Tmax = 0.475	l = −35→35
66878 measured reflections

Refinement

Refinement on F^2	Primary atom site location: dual
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.090	H-atom parameters constrained
wR(F^2) = 0.297	w = 1/[σ^2(Fo^2) + (0.1591P)^2 + 158.7637P] where P = (Fo^2 + 2Fc^2)/3
S = 1.05	(Δ/σ)max < 0.001
13871 reflections	Δρmax = 1.43 e Å^−3
668 parameters	Δρmin = −1.18 e Å^−3
139 restraints

Special details

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 (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
I306	0.38426 (14)	1.2404 (4)	0.4420 (2)	0.0865 (11)	0.69 (3)
I305	0.47569 (8)	1.1506 (2)	0.36317 (12)	0.0796 (12)	0.69 (3)
I402	0.1191 (2)	−0.2357 (4)	0.5750 (3)	0.136 (2)	0.465
I403	0.37578 (15)	0.6567 (3)	0.80787 (16)	0.1007 (11)	0.3989
I401	0.1599 (2)	−0.0546 (8)	0.4717 (3)	0.139 (2)	0.465
Zn33	0.42061 (13)	1.1230 (3)	0.40616 (14)	0.0640 (19)	0.69 (3)
I404	0.27053 (12)	0.7347 (3)	0.70923 (15)	0.0981 (10)	0.3989
Zn41	0.1352 (4)	−0.0866 (9)	0.5429 (4)	0.103 (4)	0.465
Zn42	0.3308 (2)	0.6377 (5)	0.7317 (2)	0.0748 (16)	0.3989
N303	0.2808 (2)	0.0522 (5)	0.7251 (3)	0.068 (2)
N305	0.3791 (2)	−0.0497 (6)	0.8601 (3)	0.070 (2)
N304	0.3184 (3)	0.1796 (5)	0.7505 (3)	0.072 (3)
N308	0.4293 (3)	0.7771 (6)	0.5612 (3)	0.074 (2)
N310	0.4819 (3)	0.7317 (5)	0.5258 (3)	0.072 (2)
N312	0.4372 (3)	1.0237 (6)	0.4529 (3)	0.071 (2)
N302	0.2667 (3)	0.1900 (6)	0.6863 (3)	0.075 (3)
N309	0.4637 (3)	0.6454 (6)	0.5839 (4)	0.079 (3)
N311	0.5827 (3)	0.4882 (7)	0.5476 (5)	0.095 (4)
C327	0.5187 (3)	0.6000 (6)	0.5513 (4)	0.070 (3)
C334	0.4496 (3)	0.8711 (6)	0.5049 (4)	0.064 (3)
C307	0.3098 (3)	0.0940 (6)	0.7536 (4)	0.068 (3)
C336	0.4668 (3)	0.9659 (7)	0.4495 (4)	0.069 (3)
H336	0.483435	0.978667	0.428539	0.083*
N306	0.3136 (4)	0.5028 (7)	0.7206 (5)	0.111 (4)
C308	0.2956 (3)	0.2254 (7)	0.7165 (4)	0.072 (3)
C326	0.4540 (4)	0.7876 (7)	0.5322 (4)	0.073 (3)
N301	0.1723 (3)	−0.0300 (6)	0.5982 (4)	0.099 (4)
C335	0.4738 (3)	0.8900 (7)	0.4749 (4)	0.073 (3)
H335	0.494929	0.851332	0.471755	0.088*
C311	0.3506 (3)	−0.0892 (7)	0.8315 (4)	0.080 (3)
H311	0.346381	−0.150714	0.835534	0.096*
C325	0.4863 (3)	0.6610 (7)	0.5529 (4)	0.070 (3)
C303	0.2313 (3)	0.0567 (7)	0.6587 (4)	0.073 (3)
C306	0.2603 (3)	0.1014 (6)	0.6921 (4)	0.069 (3)
C309	0.3335 (3)	0.0437 (6)	0.7912 (4)	0.065 (3)
C331	0.5357 (4)	0.5930 (8)	0.5133 (5)	0.086 (4)
H331	0.525556	0.627572	0.487368	0.103*
C324	0.4357 (3)	0.7033 (7)	0.5857 (4)	0.073 (3)
C321	0.4098 (4)	0.6883 (8)	0.6181 (4)	0.080 (3)
N307	0.3596 (5)	0.6571 (7)	0.6787 (5)	0.118 (5)
C316	0.3018 (4)	0.3216 (7)	0.7171 (5)	0.086 (4)
C310	0.3271 (4)	−0.0471 (7)	0.7967 (4)	0.085 (4)
H310	0.306902	−0.078039	0.776787	0.102*
C304	0.2075 (4)	0.1012 (7)	0.6232 (5)	0.089 (4)
H304	0.211036	0.162946	0.619065	0.106*
C330	0.5673 (4)	0.5367 (8)	0.5126 (5)	0.085 (3)
H330	0.578079	0.532998	0.485978	0.102*
C302	0.2230 (4)	−0.0325 (7)	0.6628 (5)	0.098 (5)
H302	0.237639	−0.066437	0.686836	0.118*
C332	0.4164 (5)	1.0076 (9)	0.4827 (6)	0.099 (4)
H332	0.397001	1.049835	0.487061	0.119*
C333	0.4209 (5)	0.9302 (10)	0.5096 (5)	0.103 (5)
H333	0.404098	0.919725	0.530615	0.123*
C305	0.1788 (4)	0.0558 (8)	0.5942 (5)	0.098 (5)
H305	0.162991	0.087410	0.570158	0.118*
C301	0.1939 (4)	−0.0714 (8)	0.6322 (6)	0.121 (7)
H301	0.188868	−0.132695	0.635897	0.145*
C320	0.4171 (6)	0.6235 (11)	0.6516 (6)	0.117 (5)
H320	0.440380	0.588518	0.654734	0.140*
C329	0.5683 (6)	0.4975 (13)	0.5851 (7)	0.135 (7)
H329	0.580663	0.465593	0.611148	0.162*
C315	0.2786 (5)	0.3780 (8)	0.6882 (6)	0.121 (6)
H315	0.257586	0.355412	0.666038	0.145*
C318	0.3371 (7)	0.4508 (10)	0.7472 (8)	0.149 (8)
H318	0.359717	0.474732	0.766408	0.179*
C313	0.3610 (4)	0.0860 (9)	0.8221 (5)	0.111 (6)
H313	0.365267	0.148055	0.820066	0.133*
C314	0.2858 (6)	0.4689 (10)	0.6913 (8)	0.135 (7)
H314	0.269472	0.507374	0.670783	0.163*
C312	0.3825 (4)	0.0370 (7)	0.8563 (5)	0.108 (6)
H312	0.400865	0.067244	0.878675	0.129*
C322	0.3741 (7)	0.7311 (11)	0.6147 (7)	0.137 (7)
H322	0.366128	0.771850	0.590623	0.165*
C317	0.3298 (6)	0.3618 (9)	0.7482 (6)	0.130 (7)
H317	0.344933	0.326848	0.771419	0.157*
C328	0.5366 (5)	0.5503 (12)	0.5884 (6)	0.119 (6)
H328	0.526943	0.553012	0.615774	0.143*
C323	0.3503 (6)	0.7176 (10)	0.6437 (8)	0.126 (6)
H323	0.326328	0.750138	0.640549	0.151*
C319	0.3914 (6)	0.6095 (13)	0.6798 (7)	0.127 (6)
H319	0.396753	0.562930	0.701366	0.152*
I302	0.1125 (3)	−0.2426 (4)	0.5897 (4)	0.169 (5)	0.4818
Zn31	0.1281 (4)	−0.0970 (7)	0.5531 (4)	0.094 (3)	0.4818
I301	0.1495 (2)	−0.0827 (9)	0.4778 (3)	0.163 (4)	0.4818
I304	0.25334 (13)	0.7190 (2)	0.6838 (2)	0.192 (2)	0.5661
Zn32	0.3166 (2)	0.6424 (4)	0.7171 (3)	0.139 (3)	0.5661
I303	0.3567 (2)	0.6754 (3)	0.79672 (17)	0.220 (3)	0.5661
I406	0.3779 (5)	1.2255 (11)	0.4464 (4)	0.100 (3)	0.31 (3)
Zn43	0.4188 (4)	1.1223 (6)	0.4062 (4)	0.105 (8)	0.31 (3)
I405	0.4778 (3)	1.1495 (6)	0.3693 (5)	0.161 (7)	0.31 (3)
I504	0.2392 (8)	0.694 (2)	0.6461 (8)	0.080*	0.035
I503	0.3426 (7)	0.7063 (18)	0.7633 (8)	0.080*	0.035
Zn52	0.3061 (11)	0.648 (4)	0.6888 (13)	0.080*	0.035
I502	0.0972 (7)	−0.2313 (17)	0.6032 (7)	0.080*	0.0532
Zn51	0.121 (2)	−0.101 (5)	0.5701 (18)	0.080*	0.0532
I501	0.1507 (8)	−0.0893 (16)	0.4959 (7)	0.080*	0.0532
C2	0.3743 (13)	0.004 (4)	0.6658 (19)	0.157 (15)	0.2885
H2A	0.374275	0.060404	0.682949	0.188*	0.2885
H2B	0.352591	0.007468	0.639210	0.188*	0.2885
C3	0.4139 (15)	−0.005 (4)	0.6500 (16)	0.153 (15)	0.2885
H3A	0.418198	0.047426	0.631692	0.184*	0.2885
H3B	0.413496	−0.058574	0.631063	0.184*	0.2885
C4	0.4476 (12)	−0.012 (3)	0.691 (2)	0.152 (15)	0.2885
H4A	0.473446	−0.013860	0.681766	0.183*	0.2885
H4B	0.447305	0.040549	0.711183	0.183*	0.2885
C5	0.4416 (13)	−0.097 (3)	0.7173 (18)	0.155 (15)	0.2885
H5A	0.442583	−0.149051	0.697650	0.186*	0.2885
H5B	0.463256	−0.102721	0.743903	0.186*	0.2885
C6	0.4019 (15)	−0.095 (4)	0.7329 (15)	0.145 (14)	0.2885
H6A	0.397359	−0.153962	0.745655	0.174*	0.2885
H6B	0.403224	−0.050705	0.757215	0.174*	0.2885
C7	0.3669 (12)	−0.073 (3)	0.6956 (16)	0.124 (13)	0.2885
H7A	0.343789	−0.059239	0.709359	0.149*	0.2885
H7B	0.360223	−0.126474	0.676366	0.149*	0.2885

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
I306	0.0859 (18)	0.0407 (15)	0.122 (2)	0.0052 (10)	−0.0079 (11)	0.0049 (12)
I305	0.0728 (16)	0.0836 (14)	0.0759 (15)	−0.0168 (13)	−0.0024 (9)	−0.0047 (9)
I402	0.107 (3)	0.053 (2)	0.199 (4)	0.0003 (17)	−0.098 (3)	−0.009 (2)
I403	0.142 (2)	0.0470 (13)	0.1006 (18)	−0.0085 (13)	−0.0077 (17)	−0.0062 (11)
I401	0.070 (3)	0.193 (6)	0.140 (3)	0.010 (3)	−0.019 (2)	−0.081 (3)
Zn33	0.059 (3)	0.056 (4)	0.067 (3)	−0.001 (2)	−0.012 (2)	0.005 (2)
I404	0.102 (2)	0.0438 (13)	0.150 (2)	0.0131 (12)	0.0261 (17)	0.0175 (13)
Zn41	0.067 (5)	0.076 (4)	0.137 (6)	0.016 (3)	−0.053 (4)	−0.032 (4)
Zn42	0.091 (3)	0.030 (2)	0.097 (3)	−0.006 (2)	0.002 (3)	0.0058 (19)
N303	0.064 (5)	0.027 (4)	0.099 (6)	0.006 (3)	−0.021 (4)	−0.003 (4)
N305	0.060 (5)	0.047 (4)	0.091 (6)	0.006 (4)	−0.016 (4)	−0.010 (4)
N304	0.065 (5)	0.025 (4)	0.113 (7)	0.005 (3)	−0.020 (5)	−0.008 (4)
N308	0.072 (6)	0.056 (5)	0.082 (6)	0.001 (4)	−0.015 (5)	0.005 (4)
N310	0.072 (5)	0.043 (4)	0.084 (6)	0.010 (4)	−0.026 (4)	0.004 (4)
N312	0.066 (5)	0.062 (5)	0.078 (6)	0.006 (4)	−0.007 (5)	0.005 (4)
N302	0.074 (6)	0.041 (4)	0.097 (6)	0.013 (4)	−0.015 (5)	0.004 (4)
N309	0.079 (6)	0.047 (5)	0.094 (7)	−0.002 (4)	−0.023 (5)	0.003 (4)
N311	0.085 (7)	0.061 (6)	0.117 (9)	0.011 (5)	−0.040 (7)	−0.012 (6)
C327	0.061 (6)	0.037 (5)	0.098 (8)	0.003 (4)	−0.022 (6)	0.001 (5)
C334	0.069 (6)	0.042 (5)	0.070 (6)	0.005 (4)	−0.015 (5)	0.006 (4)
C307	0.061 (6)	0.030 (4)	0.100 (7)	0.007 (4)	−0.016 (5)	0.000 (4)
C336	0.058 (6)	0.055 (6)	0.086 (7)	0.006 (5)	−0.012 (5)	0.007 (5)
N306	0.128 (10)	0.032 (5)	0.176 (13)	−0.014 (6)	0.037 (9)	−0.007 (7)
C308	0.066 (6)	0.037 (5)	0.104 (8)	0.004 (4)	−0.009 (6)	0.002 (5)
C326	0.076 (7)	0.050 (6)	0.078 (7)	0.005 (5)	−0.020 (6)	0.012 (5)
N301	0.077 (6)	0.050 (5)	0.140 (9)	0.016 (4)	−0.051 (6)	−0.022 (5)
C335	0.069 (6)	0.049 (6)	0.086 (7)	0.010 (5)	−0.027 (6)	−0.001 (5)
C311	0.076 (7)	0.045 (5)	0.100 (8)	−0.002 (5)	−0.028 (6)	−0.003 (5)
C325	0.069 (6)	0.045 (5)	0.082 (7)	0.006 (5)	−0.021 (6)	0.001 (5)
C303	0.058 (6)	0.048 (5)	0.101 (8)	0.013 (4)	−0.020 (5)	−0.007 (5)
C306	0.064 (6)	0.029 (4)	0.100 (7)	0.009 (4)	−0.020 (5)	−0.005 (4)
C309	0.061 (5)	0.027 (4)	0.094 (7)	0.009 (4)	−0.019 (5)	−0.002 (4)
C331	0.077 (7)	0.065 (7)	0.099 (9)	0.014 (6)	−0.023 (7)	0.009 (6)
C324	0.076 (7)	0.041 (5)	0.090 (7)	−0.002 (5)	−0.018 (6)	0.005 (5)
C321	0.076 (7)	0.055 (6)	0.100 (8)	−0.003 (5)	−0.010 (6)	−0.002 (6)
N307	0.166 (13)	0.039 (5)	0.175 (13)	−0.014 (7)	0.094 (11)	−0.001 (7)
C316	0.087 (8)	0.039 (6)	0.124 (10)	0.002 (5)	−0.005 (7)	0.001 (6)
C310	0.081 (7)	0.044 (5)	0.108 (9)	−0.006 (5)	−0.036 (6)	0.003 (5)
C304	0.091 (8)	0.037 (5)	0.117 (9)	0.003 (5)	−0.033 (7)	−0.003 (6)
C330	0.067 (7)	0.059 (7)	0.116 (9)	0.006 (5)	−0.012 (6)	0.008 (6)
C302	0.082 (8)	0.040 (6)	0.143 (11)	0.014 (5)	−0.054 (8)	−0.010 (6)
C332	0.110 (10)	0.059 (7)	0.128 (11)	0.040 (7)	0.019 (9)	0.017 (7)
C333	0.113 (11)	0.093 (10)	0.100 (9)	0.042 (9)	0.015 (8)	0.030 (8)
C305	0.101 (9)	0.056 (7)	0.110 (9)	0.027 (6)	−0.051 (8)	−0.017 (6)
C301	0.102 (10)	0.049 (6)	0.171 (14)	0.009 (6)	−0.077 (10)	−0.011 (8)
C320	0.128 (13)	0.078 (10)	0.149 (14)	0.021 (9)	0.037 (12)	0.025 (10)
C329	0.123 (13)	0.126 (15)	0.137 (14)	0.066 (12)	−0.024 (11)	0.046 (12)
C315	0.122 (11)	0.035 (6)	0.178 (15)	0.014 (7)	−0.039 (11)	0.020 (7)
C318	0.19 (2)	0.040 (7)	0.189 (19)	−0.017 (10)	−0.026 (16)	0.007 (9)
C313	0.108 (10)	0.052 (7)	0.138 (12)	0.002 (6)	−0.065 (9)	−0.006 (7)
C314	0.140 (15)	0.040 (7)	0.21 (2)	0.022 (8)	−0.009 (14)	0.024 (10)
C312	0.113 (10)	0.040 (6)	0.133 (11)	0.000 (6)	−0.072 (9)	−0.002 (6)
C322	0.20 (2)	0.068 (9)	0.166 (17)	0.043 (11)	0.076 (16)	0.034 (10)
C317	0.164 (16)	0.044 (7)	0.154 (14)	−0.033 (8)	−0.044 (12)	0.010 (8)
C328	0.121 (12)	0.121 (13)	0.110 (11)	0.057 (11)	0.005 (9)	0.043 (10)
C323	0.138 (14)	0.059 (8)	0.196 (19)	0.014 (9)	0.070 (14)	0.019 (10)
C319	0.131 (14)	0.094 (12)	0.166 (17)	0.002 (11)	0.055 (13)	0.042 (11)
I302	0.144 (5)	0.0360 (16)	0.282 (10)	−0.0066 (19)	−0.076 (5)	−0.007 (3)
Zn31	0.069 (6)	0.053 (3)	0.139 (7)	0.021 (3)	−0.037 (5)	−0.033 (5)
I301	0.073 (3)	0.239 (9)	0.160 (5)	0.013 (3)	−0.023 (3)	−0.118 (5)
I304	0.187 (4)	0.0552 (17)	0.379 (7)	0.054 (2)	0.165 (4)	0.079 (3)
Zn32	0.187 (7)	0.0280 (19)	0.227 (8)	−0.007 (3)	0.104 (7)	0.000 (4)
I303	0.394 (8)	0.108 (3)	0.200 (5)	−0.136 (4)	0.164 (5)	−0.075 (3)
I406	0.160 (8)	0.039 (4)	0.092 (3)	0.020 (4)	0.004 (4)	0.004 (2)
Zn43	0.125 (11)	0.019 (5)	0.134 (12)	−0.009 (5)	−0.071 (8)	0.001 (5)
I405	0.180 (10)	0.114 (6)	0.152 (7)	−0.094 (7)	−0.059 (7)	0.030 (5)
C2	0.17 (3)	0.12 (3)	0.19 (3)	0.01 (3)	0.09 (3)	0.01 (2)
C3	0.19 (3)	0.11 (3)	0.19 (4)	0.01 (3)	0.11 (3)	0.01 (3)
C4	0.18 (3)	0.11 (3)	0.20 (4)	0.03 (3)	0.12 (3)	−0.02 (3)
C5	0.20 (3)	0.12 (3)	0.18 (3)	0.03 (3)	0.10 (3)	−0.01 (3)
C6	0.19 (3)	0.11 (3)	0.15 (3)	0.01 (3)	0.09 (2)	−0.02 (2)
C7	0.18 (3)	0.08 (2)	0.13 (3)	0.00 (2)	0.09 (2)	−0.04 (2)

Geometric parameters (Å, º)

I306—Zn33	2.528 (5)	N307—C323	1.38 (2)
I305—Zn33	2.530 (4)	N307—C319	1.30 (2)
I402—Zn41	2.549 (11)	N307—Zn32	2.061 (14)
I403—Zn42	2.533 (7)	N307—Zn52	1.93 (5)
I401—Zn41	2.507 (12)	C316—C315	1.364 (17)
Zn33—N305^i	2.106 (10)	C316—C317	1.353 (19)
Zn33—N312	2.062 (10)	C310—H310	0.9500
I404—Zn42	2.523 (7)	C304—H304	0.9500
Zn41—N311^ii	2.16 (2)	C304—C305	1.370 (16)
Zn41—N301	2.082 (13)	C330—H330	0.9500
Zn42—N306	2.125 (13)	C302—H302	0.9500
Zn42—N307	2.061 (15)	C302—C301	1.360 (16)
N303—C307	1.343 (12)	C332—H332	0.9500
N303—C306	1.331 (12)	C332—C333	1.412 (18)
N305—C311	1.318 (13)	C333—H333	0.9500
N305—C312	1.319 (14)	C305—H305	0.9500
N304—C307	1.330 (12)	C301—H301	0.9500
N304—C308	1.356 (13)	C320—H320	0.9500
N308—C326	1.340 (16)	C320—C319	1.36 (2)
N308—C324	1.331 (14)	C329—H329	0.9500
N310—C326	1.321 (15)	C329—C328	1.37 (2)
N310—C325	1.336 (14)	C329—Zn51^iii	2.44 (7)
N312—C336	1.360 (14)	C315—H315	0.9500
N312—C332	1.276 (18)	C315—C314	1.39 (2)
N312—Zn43	2.064 (13)	C318—H318	0.9500
N302—C308	1.329 (14)	C318—C317	1.365 (19)
N302—C306	1.369 (13)	C313—H313	0.9500
N309—C325	1.349 (16)	C313—C312	1.366 (17)
N309—C324	1.308 (15)	C314—H314	0.9500
N311—C330	1.313 (17)	C312—H312	0.9500
N311—C329	1.33 (2)	C322—H322	0.9500
N311—Zn31^iii	2.007 (18)	C322—C323	1.33 (2)
N311—Zn51^iii	1.91 (7)	C317—H317	0.9500
C327—C325	1.452 (15)	C328—H328	0.9500
C327—C331	1.390 (19)	C323—H323	0.9500
C327—C328	1.390 (17)	C319—H319	0.9500
C334—C326	1.498 (14)	I302—Zn31	2.559 (10)
C334—C335	1.375 (17)	Zn31—I301	2.531 (11)
C334—C333	1.357 (17)	I304—Zn32	2.502 (8)
C307—C309	1.477 (13)	Zn32—I303	2.583 (9)
C336—H336	0.9500	I406—Zn43	2.554 (11)
C336—C335	1.372 (15)	Zn43—I405	2.530 (12)
N306—C318	1.29 (2)	I504—Zn52	2.517 (17)
N306—C314	1.28 (2)	I503—Zn52	2.521 (17)
N306—Zn32	2.109 (11)	I502—Zn51	2.41 (7)
N306—Zn52	2.38 (6)	Zn51—I501	2.65 (5)
C308—C316	1.464 (14)	C2—H2A	0.9900
N301—C305	1.320 (17)	C2—H2B	0.9900
N301—C301	1.308 (16)	C2—C3	1.534 (13)
N301—Zn31	2.096 (13)	C2—C7	1.525 (13)
N301—Zn51	2.11 (7)	C3—H3A	0.9900
C335—H335	0.9500	C3—H3B	0.9900
C311—H311	0.9500	C3—C4	1.541 (13)
C311—C310	1.358 (15)	C4—H4A	0.9900
C303—C306	1.445 (14)	C4—H4B	0.9900
C303—C304	1.391 (15)	C4—C5	1.534 (13)
C303—C302	1.385 (16)	C5—H5A	0.9900
C309—C310	1.400 (14)	C5—H5B	0.9900
C309—C313	1.355 (15)	C5—C6	1.528 (13)
C331—H331	0.9500	C6—H6A	0.9900
C331—C330	1.381 (18)	C6—H6B	0.9900
C324—C321	1.462 (19)	C6—C7	1.520 (13)
C321—C320	1.40 (2)	C7—H7A	0.9900
C321—C322	1.38 (2)	C7—H7B	0.9900
I306—Zn33—I305	125.9 (2)	N312—C332—H332	118.4
N305^i—Zn33—I306	108.7 (3)	N312—C332—C333	123.2 (12)
N305^i—Zn33—I305	103.2 (3)	C333—C332—H332	118.4
N312—Zn33—I306	108.0 (4)	C334—C333—C332	118.9 (14)
N312—Zn33—I305	109.5 (4)	C334—C333—H333	120.6
N312—Zn33—N305^i	97.9 (4)	C332—C333—H333	120.6
I401—Zn41—I402	129.0 (7)	N301—C305—C304	123.0 (11)
N311^ii—Zn41—I402	101.0 (7)	N301—C305—H305	118.5
N311^ii—Zn41—I401	112.5 (7)	C304—C305—H305	118.5
N301—Zn41—I402	101.5 (5)	N301—C301—C302	124.4 (13)
N301—Zn41—I401	110.6 (7)	N301—C301—H301	117.8
N301—Zn41—N311^ii	97.3 (7)	C302—C301—H301	117.8
I404—Zn42—I403	120.6 (3)	C321—C320—H320	119.4
N306—Zn42—I403	110.8 (6)	C319—C320—C321	121.1 (16)
N306—Zn42—I404	108.8 (5)	C319—C320—H320	119.4
N307—Zn42—I403	112.8 (6)	N311—C329—H329	118.1
N307—Zn42—I404	101.7 (5)	N311—C329—C328	123.7 (14)
N307—Zn42—N306	100.0 (6)	N311—C329—Zn51^iii	50.9 (15)
C306—N303—C307	116.3 (8)	C328—C329—H329	118.1
C311—N305—Zn33^iv	121.5 (7)	C328—C329—Zn51^iii	173 (2)
C311—N305—C312	117.1 (9)	Zn51^iii—C329—H329	67.4
C312—N305—Zn33^iv	121.1 (7)	C316—C315—H315	120.2
C307—N304—C308	116.3 (8)	C316—C315—C314	119.7 (15)
C324—N308—C326	113.8 (10)	C314—C315—H315	120.2
C326—N310—C325	114.7 (11)	N306—C318—H318	119.5
C336—N312—Zn33	121.7 (9)	N306—C318—C317	121.0 (18)
C336—N312—Zn43	123.0 (9)	C317—C318—H318	119.5
C332—N312—Zn33	120.1 (8)	C309—C313—H313	120.9
C332—N312—C336	117.6 (10)	C309—C313—C312	118.2 (11)
C332—N312—Zn43	118.6 (9)	C312—C313—H313	120.9
C308—N302—C306	114.9 (8)	N306—C314—C315	122.6 (15)
C324—N309—C325	116.1 (10)	N306—C314—H314	118.7
C330—N311—Zn41^iii	116.9 (12)	C315—C314—H314	118.7
C330—N311—C329	118.0 (12)	N305—C312—C313	123.9 (11)
C330—N311—Zn31^iii	127.7 (13)	N305—C312—H312	118.1
C330—N311—Zn51^iii	145.5 (19)	C313—C312—H312	118.1
C329—N311—Zn41^iii	124.4 (9)	C321—C322—H322	118.8
C329—N311—Zn31^iii	114.2 (10)	C323—C322—C321	122.3 (17)
C329—N311—Zn51^iii	96.5 (17)	C323—C322—H322	118.8
C331—C327—C325	121.6 (10)	C316—C317—C318	122.3 (16)
C331—C327—C328	115.7 (12)	C316—C317—H317	118.9
C328—C327—C325	122.5 (13)	C318—C317—H317	118.9
C335—C334—C326	121.8 (10)	C327—C328—H328	120.3
C333—C334—C326	119.6 (12)	C329—C328—C327	119.5 (17)
C333—C334—C335	118.7 (11)	C329—C328—H328	120.3
N303—C307—C309	119.2 (8)	N307—C323—H323	119.2
N304—C307—N303	123.8 (9)	C322—C323—N307	121.6 (17)
N304—C307—C309	117.0 (9)	C322—C323—H323	119.2
N312—C336—H336	118.5	N307—C319—C320	122.8 (16)
N312—C336—C335	123.0 (12)	N307—C319—H319	118.6
C335—C336—H336	118.5	C320—C319—H319	118.6
C318—N306—Zn42	111.2 (12)	N311^ii—Zn31—N301	101.7 (6)
C318—N306—Zn32	127.4 (12)	N311^ii—Zn31—I302	111.0 (7)
C318—N306—Zn52	144.7 (15)	N311^ii—Zn31—I301	103.1 (7)
C314—N306—Zn42	129.7 (12)	N301—Zn31—I302	108.6 (6)
C314—N306—C318	119.1 (13)	N301—Zn31—I301	104.1 (7)
C314—N306—Zn32	113.5 (11)	I301—Zn31—I302	125.6 (6)
C314—N306—Zn52	94.3 (13)	N306—Zn32—I304	115.7 (5)
N304—C308—C316	115.7 (10)	N306—Zn32—I303	99.6 (5)
N302—C308—N304	124.4 (9)	N307—Zn32—N306	100.5 (5)
N302—C308—C316	119.6 (10)	N307—Zn32—I304	112.9 (6)
N308—C326—C334	116.6 (10)	N307—Zn32—I303	101.0 (6)
N310—C326—N308	126.3 (10)	I304—Zn32—I303	123.7 (3)
N310—C326—C334	117.0 (12)	N305^i—Zn43—I406	106.7 (6)
C305—N301—Zn41	114.7 (9)	N305^i—Zn43—I405	105.8 (6)
C305—N301—Zn31	121.9 (8)	N312—Zn43—N305^i	99.1 (5)
C305—N301—Zn51	127 (2)	N312—Zn43—I406	103.8 (6)
C301—N301—Zn41	127.3 (9)	N312—Zn43—I405	104.5 (7)
C301—N301—C305	117.2 (10)	I405—Zn43—I406	132.3 (6)
C301—N301—Zn31	121.0 (9)	N306—Zn52—I504	119 (2)
C301—N301—Zn51	113 (2)	N306—Zn52—I503	87.9 (15)
C334—C335—H335	120.8	N307—Zn52—N306	95.6 (17)
C336—C335—C334	118.5 (11)	N307—Zn52—I504	135 (3)
C336—C335—H335	120.8	N307—Zn52—I503	77.7 (13)
N305—C311—H311	118.1	I504—Zn52—I503	127.7 (18)
N305—C311—C310	123.9 (10)	N311^ii—Zn51—N301	105 (3)
C310—C311—H311	118.1	N311^ii—Zn51—C329^ii	32.6 (11)
N310—C325—N309	123.5 (10)	N311^ii—Zn51—I502	117 (3)
N310—C325—C327	118.8 (12)	N311^ii—Zn51—I501	90 (2)
N309—C325—C327	117.6 (10)	N301—Zn51—C329^ii	102 (3)
C304—C303—C306	122.9 (10)	N301—Zn51—I502	125 (3)
C302—C303—C306	121.1 (10)	N301—Zn51—I501	82.6 (19)
C302—C303—C304	115.8 (10)	C329^ii—Zn51—I501	122 (3)
N303—C306—N302	124.3 (9)	I502—Zn51—I501	129 (3)
N303—C306—C303	117.6 (9)	H2A—C2—H2B	107.9
N302—C306—C303	118.0 (9)	C3—C2—H2A	109.2
C310—C309—C307	121.0 (9)	C3—C2—H2B	109.2
C313—C309—C307	120.0 (9)	C7—C2—H2A	109.2
C313—C309—C310	118.9 (10)	C7—C2—H2B	109.2
C327—C331—H331	119.5	C7—C2—C3	112 (2)
C330—C331—C327	121.1 (12)	C2—C3—H3A	109.8
C330—C331—H331	119.5	C2—C3—H3B	109.8
N308—C324—C321	116.4 (11)	C2—C3—C4	109.2 (19)
N309—C324—N308	125.4 (13)	H3A—C3—H3B	108.3
N309—C324—C321	118.2 (10)	C4—C3—H3A	109.8
C320—C321—C324	123.1 (13)	C4—C3—H3B	109.8
C322—C321—C324	122.0 (13)	C3—C4—H4A	110.0
C322—C321—C320	114.6 (15)	C3—C4—H4B	110.0
C323—N307—Zn42	127.6 (12)	H4A—C4—H4B	108.4
C323—N307—Zn32	114.4 (13)	C5—C4—C3	108.5 (19)
C323—N307—Zn52	95 (2)	C5—C4—H4A	110.0
C319—N307—Zn42	115.3 (13)	C5—C4—H4B	110.0
C319—N307—C323	117.0 (14)	C4—C5—H5A	109.4
C319—N307—Zn32	128.0 (12)	C4—C5—H5B	109.4
C319—N307—Zn52	141 (2)	H5A—C5—H5B	108.0
C315—C316—C308	122.9 (12)	C6—C5—C4	111.0 (18)
C317—C316—C308	122.3 (12)	C6—C5—H5A	109.4
C317—C316—C315	114.8 (12)	C6—C5—H5B	109.4
C311—C310—C309	117.5 (10)	C5—C6—H6A	108.8
C311—C310—H310	121.2	C5—C6—H6B	108.8
C309—C310—H310	121.2	H6A—C6—H6B	107.7
C303—C304—H304	120.0	C7—C6—C5	113.9 (18)
C305—C304—C303	119.9 (11)	C7—C6—H6A	108.8
C305—C304—H304	120.0	C7—C6—H6B	108.8
N311—C330—C331	121.9 (15)	C2—C7—H7A	108.8
N311—C330—H330	119.1	C2—C7—H7B	108.8
C331—C330—H330	119.1	C6—C7—C2	113.9 (19)
C303—C302—H302	120.2	C6—C7—H7A	108.8
C301—C302—C303	119.6 (11)	C6—C7—H7B	108.8
C301—C302—H302	120.2	H7A—C7—H7B	107.7
Zn33^iv—N305—C311—C310	−169.3 (11)	C309—C313—C312—N305	3 (3)
Zn33^iv—N305—C312—C313	168.0 (15)	C331—C327—C325—N310	−23.7 (15)
Zn33—N312—C336—C335	−167.7 (8)	C331—C327—C325—N309	159.9 (10)
Zn33—N312—C332—C333	166.4 (13)	C331—C327—C328—C329	−2 (2)
Zn41^iii—N311—C330—C331	−174.4 (10)	C324—N308—C326—N310	2.0 (16)
Zn41^iii—N311—C329—C328	175.1 (16)	C324—N308—C326—C334	−177.5 (9)
Zn41—N301—C305—C304	−168.5 (14)	C324—N309—C325—N310	1.3 (15)
Zn41—N301—C301—C302	166.9 (15)	C324—N309—C325—C327	177.5 (9)
Zn42—N306—C318—C317	175 (2)	C324—C321—C320—C319	−177.4 (16)
Zn42—N306—C314—C315	179.4 (15)	C324—C321—C322—C323	179.7 (17)
Zn42—N307—C323—C322	171.5 (16)	C321—C320—C319—N307	−3 (3)
Zn42—N307—C319—C320	−169.7 (17)	C321—C322—C323—N307	−2 (3)
N303—C307—C309—C310	2.1 (18)	C316—C315—C314—N306	0 (3)
N303—C307—C309—C313	−175.3 (14)	C310—C309—C313—C312	3 (2)
N305—C311—C310—C309	0 (2)	C304—C303—C306—N303	178.6 (13)
N304—C307—C309—C310	−178.9 (12)	C304—C303—C306—N302	−5.3 (19)
N304—C307—C309—C313	3.7 (19)	C304—C303—C302—C301	2 (2)
N304—C308—C316—C315	−173.0 (16)	C330—N311—C329—C328	4 (3)
N304—C308—C316—C317	3 (2)	C330—N311—C329—Zn51^iii	179 (3)
N308—C324—C321—C320	−168.1 (13)	C302—C303—C306—N303	4.6 (19)
N308—C324—C321—C322	18.9 (19)	C302—C303—C306—N302	−179.3 (13)
N312—C336—C335—C334	0.6 (16)	C302—C303—C304—C305	−2 (2)
N312—C332—C333—C334	2 (2)	C332—N312—C336—C335	3.3 (17)
N302—C308—C316—C315	1 (2)	C333—C334—C326—N308	−1.5 (16)
N302—C308—C316—C317	177.4 (16)	C333—C334—C326—N310	178.9 (12)
N309—C324—C321—C320	10.2 (18)	C333—C334—C335—C336	−2.9 (16)
N309—C324—C321—C322	−162.8 (14)	C305—N301—C301—C302	−2 (3)
N311—C329—C328—C327	−2 (3)	C301—N301—C305—C304	2 (3)
C327—C331—C330—N311	−0.7 (19)	C320—C321—C322—C323	6 (3)
C307—N303—C306—N302	−1.0 (18)	C329—N311—C330—C331	−3 (2)
C307—N303—C306—C303	174.8 (11)	C315—C316—C317—C318	−7 (3)
C307—N304—C308—N302	−1.8 (19)	C318—N306—C314—C315	3 (3)
C307—N304—C308—C316	172.1 (12)	C313—C309—C310—C311	−4 (2)
C307—C309—C310—C311	178.6 (12)	C314—N306—C318—C317	−8 (3)
C307—C309—C313—C312	−179.8 (15)	C312—N305—C311—C310	5 (2)
C336—N312—C332—C333	−5 (2)	C322—C321—C320—C319	−4 (3)
N306—C318—C317—C316	10 (4)	C317—C316—C315—C314	2 (3)
C308—N304—C307—N303	0.7 (18)	C328—C327—C325—N310	151.1 (13)
C308—N304—C307—C309	−178.3 (11)	C328—C327—C325—N309	−25.3 (17)
C308—N302—C306—N303	0.1 (18)	C328—C327—C331—C330	2.9 (19)
C308—N302—C306—C303	−175.7 (11)	C323—N307—C319—C320	7 (3)
C308—C316—C315—C314	178.8 (17)	C319—N307—C323—C322	−5 (3)
C308—C316—C317—C318	176 (2)	Zn31^iii—N311—C330—C331	179.9 (10)
C326—N308—C324—N309	1.6 (16)	Zn31^iii—N311—C329—C328	−178.1 (17)
C326—N308—C324—C321	179.8 (9)	Zn31—N301—C305—C304	179.9 (13)
C326—N310—C325—N309	1.8 (15)	Zn31—N301—C301—C302	180.0 (16)
C326—N310—C325—C327	−174.4 (9)	Zn32—N306—C318—C317	175.0 (17)
C326—C334—C335—C336	177.1 (9)	Zn32—N306—C314—C315	−179.4 (17)
C326—C334—C333—C332	−178.4 (13)	Zn32—N307—C323—C322	−176.6 (17)
C335—C334—C326—N308	178.5 (10)	Zn32—N307—C319—C320	177.6 (15)
C335—C334—C326—N310	−1.1 (15)	Zn43—N312—C336—C335	−166.4 (9)
C335—C334—C333—C332	2 (2)	Zn43—N312—C332—C333	165.4 (13)
C311—N305—C312—C313	−7 (3)	Zn52—N306—C318—C317	−167 (2)
C325—N310—C326—N308	−3.6 (16)	Zn52—N306—C314—C315	171 (2)
C325—N310—C326—C334	175.9 (9)	Zn52—N307—C323—C322	−161 (2)
C325—N309—C324—N308	−3.2 (16)	Zn52—N307—C319—C320	148 (2)
C325—N309—C324—C321	178.7 (9)	Zn51^iii—N311—C330—C331	175 (4)
C325—C327—C331—C330	178.0 (11)	Zn51^iii—N311—C329—C328	−175 (3)
C325—C327—C328—C329	−176.7 (16)	Zn51—N301—C305—C304	160 (2)
C303—C304—C305—N301	0 (3)	Zn51—N301—C301—C302	−164 (2)
C303—C302—C301—N301	0 (3)	C2—C3—C4—C5	63 (4)
C306—N303—C307—N304	0.6 (18)	C3—C2—C7—C6	48 (5)
C306—N303—C307—C309	179.6 (11)	C3—C4—C5—C6	−60 (4)
C306—N302—C308—N304	1.3 (18)	C4—C5—C6—C7	51 (5)
C306—N302—C308—C316	−172.3 (12)	C5—C6—C7—C2	−45 (5)
C306—C303—C304—C305	−176.1 (14)	C7—C2—C3—C4	−58 (5)
C306—C303—C302—C301	176.2 (15)

Symmetry codes: (i) x, −y+1, z−1/2; (ii) x−1/2, y−1/2, z; (iii) x+1/2, y+1/2, z; (iv) x, −y+1, z+1/2.

(2',6'-dimethoxy-[1,1'-biphenyl]-2-yl)methanol (absorbed in crystalline sponge) (4_1_96c)

Crystal data

C108H72I18N36Zn9·0.719(C15H16O3)·0.862(C6H12)	F(000) = 18647
Mr = 4994.73	Dx = 1.380 Mg m^−3
Monoclinic, C2/c	Cu Kα radiation, λ = 1.54184 Å
a = 78.371 (2) Å	Cell parameters from 9764 reflections
b = 14.9291 (4) Å	θ = 2.6–68.2°
c = 41.6991 (13) Å	µ = 19.43 mm^−1
β = 99.869 (3)°	T = 100 K
V = 48066 (3) Å^3	Block, light yellow
Z = 8	0.3 × 0.11 × 0.08 mm

Data collection

Rigaku 007HF diffractometer equipped with Arc)Sec VHF Varimax confocal mirrors and a UG2 goniometer and HyPix Arc-100 detector	43655 independent reflections
Radiation source: Rotating anode, Rigaku 007 HF	28281 reflections with I > 2σ(I)
Arc)Sec VHF Varimax focusing mirrors monochromator	Rint = 0.087
Detector resolution: 10 pixels mm^-1	θmax = 68.3°, θmin = 2.2°
profile data from ω–scans	h = −94→69
Absorption correction: analytical CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.	k = −17→17
Tmin = 0.017, Tmax = 0.371	l = −50→48
150110 measured reflections

Refinement

Refinement on F^2	Primary atom site location: dual
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.132	H-atom parameters constrained
wR(F^2) = 0.397	w = 1/[σ^2(Fo^2) + (0.1582P)^2 + 2249.6082P] where P = (Fo^2 + 2Fc^2)/3
S = 1.03	(Δ/σ)max = 0.001
43655 reflections	Δρmax = 1.65 e Å^−3
2252 parameters	Δρmin = −2.61 e Å^−3
790 restraints

Special details

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 (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
I306	0.77043 (10)	0.9866 (5)	0.7430 (3)	0.110 (2)	0.53 (2)
I310	0.75249 (15)	0.0189 (5)	0.59973 (18)	0.079 (2)	0.5235
I315	0.63448 (11)	−0.3434 (6)	0.25642 (17)	0.068 (2)	0.47 (3)
I316	0.58597 (7)	−0.4979 (4)	0.2597 (2)	0.062 (2)	0.47 (3)
I305	0.77136 (9)	0.9259 (6)	0.8472 (3)	0.107 (2)	0.53 (2)
I301	0.95065 (8)	0.6102 (4)	1.28047 (16)	0.096 (2)	0.5896
I309	0.80192 (9)	0.1645 (7)	0.59371 (13)	0.100 (3)	0.5235
I302	0.89711 (6)	0.5262 (3)	1.23510 (11)	0.0808 (10)	0.5896
I313	0.62020 (5)	−0.4004 (2)	0.60107 (8)	0.0781 (8)	0.6731
I314	0.56547 (6)	−0.5000 (2)	0.56753 (9)	0.0827 (9)	0.6731
I304	0.91544 (12)	0.5186 (4)	0.9402 (2)	0.115 (3)	0.4522
I303	0.96545 (13)	0.6538 (9)	0.9298 (3)	0.145 (5)	0.4522
I307	0.78279 (4)	0.1081 (2)	0.94066 (7)	0.0846 (10)	0.6302
I308	0.72778 (6)	0.0166 (2)	0.90075 (8)	0.0988 (13)	0.6302
I318	0.44089 (3)	−0.03321 (13)	0.05421 (6)	0.0811 (9)	0.599 (3)
Zn35	0.77115 (12)	0.1603 (7)	0.6039 (2)	0.0591 (8)	0.5235
Zn38	0.60276 (14)	−0.3523 (6)	0.26366 (15)	0.050 (3)	0.47 (3)
Zn33	0.78221 (9)	0.8986 (5)	0.7942 (3)	0.081 (4)	0.53 (2)
Zn31	0.92015 (13)	0.6428 (8)	1.2518 (2)	0.0667 (18)	0.5896
Zn32	0.93540 (16)	0.6531 (7)	0.9421 (3)	0.073 (5)	0.4522
Zn37	0.58860 (11)	−0.3807 (6)	0.57659 (18)	0.0640 (17)	0.6731
Zn34	0.75180 (7)	0.1310 (5)	0.91261 (15)	0.0650 (15)	0.6302
Zn39	0.45251 (5)	−0.0953 (2)	0.10985 (11)	0.0540 (9)	0.599 (3)
N316	0.76688 (18)	0.3058 (7)	0.7620 (3)	0.048 (3)
N304	0.9435 (2)	0.9408 (7)	1.0773 (3)	0.055 (3)
N318	0.7706 (2)	0.2233 (9)	0.6465 (3)	0.059 (3)
N310	0.86962 (19)	1.0278 (8)	0.8067 (3)	0.056 (3)
N330	0.6017 (2)	−0.2858 (8)	0.3061 (3)	0.063 (4)
N302	0.9354 (2)	0.8070 (8)	1.1008 (3)	0.063 (4)
N328	0.5981 (2)	−0.2066 (9)	0.4219 (3)	0.064 (4)
N313	0.7796 (2)	0.7583 (9)	0.7865 (3)	0.062 (4)
N312	0.8085 (2)	0.9134 (9)	0.8028 (4)	0.063 (4)
N334	0.5390 (3)	0.0340 (9)	0.1299 (4)	0.068 (4)
N315	0.7722 (2)	0.4324 (8)	0.7963 (3)	0.058 (4)
N320	0.7064 (2)	0.3903 (10)	0.5010 (3)	0.068 (4)
N308	0.8729 (2)	0.8978 (11)	0.8396 (4)	0.069 (4)
N326	0.6051 (2)	−0.0700 (8)	0.3992 (4)	0.070 (4)
N317	0.7529 (2)	0.1987 (9)	0.8693 (3)	0.071 (5)
N333	0.5671 (2)	−0.0178 (9)	0.1544 (3)	0.067 (4)
N311	0.9097 (2)	1.2583 (10)	0.7749 (4)	0.066 (4)
N306	0.9364 (2)	0.7177 (8)	0.9845 (3)	0.067 (4)
N322	0.7017 (2)	0.5209 (9)	0.4670 (3)	0.060 (4)
C343	0.7676 (2)	0.3441 (8)	0.7907 (3)	0.049 (4)
N303	0.9418 (2)	0.9392 (8)	1.1330 (3)	0.061 (4)
N309	0.8980 (2)	0.9780 (9)	0.8313 (3)	0.061 (4)
N305	0.9487 (3)	1.2612 (10)	1.1123 (5)	0.097 (7)
N314	0.7754 (2)	0.4426 (8)	0.7410 (4)	0.063 (4)
N307	0.9222 (3)	0.7373 (9)	0.9087 (3)	0.070 (4)
N321	0.7306 (2)	0.4747 (10)	0.4909 (3)	0.071 (4)
N325	0.6122 (2)	0.2447 (9)	0.4475 (4)	0.070 (4)
N329	0.5886 (3)	−0.3120 (9)	0.5335 (3)	0.075 (5)
N332	0.5420 (2)	−0.0986 (10)	0.1613 (4)	0.070 (4)
C307	0.9438 (2)	0.9804 (9)	1.1057 (3)	0.054 (4)
C325	0.8863 (2)	1.0370 (10)	0.8137 (4)	0.054 (4)
N319	0.7566 (2)	0.2462 (9)	0.5714 (3)	0.060 (4)
N327	0.6043 (3)	−0.0792 (9)	0.4566 (4)	0.077 (5)
C360	0.7230 (2)	0.4094 (12)	0.5053 (4)	0.059 (4)
C324	0.8897 (2)	0.9120 (10)	0.8437 (4)	0.054 (4)
C342	0.7748 (2)	0.4785 (10)	0.7700 (4)	0.055 (4)
N301	0.9243 (3)	0.7086 (11)	1.2100 (4)	0.100 (7)
N335	0.5781 (3)	0.2738 (11)	0.1004 (4)	0.077 (5)
C306	0.9370 (2)	0.8485 (9)	1.1290 (4)	0.057 (4)
C321	0.9013 (2)	0.8496 (11)	0.8664 (4)	0.059 (4)
C352	0.7716 (2)	0.3113 (10)	0.7064 (4)	0.056 (4)
N331	0.5899 (2)	−0.2654 (11)	0.2302 (4)	0.081 (5)
C334	0.8446 (3)	0.9421 (10)	0.8145 (4)	0.059 (4)
N323	0.6418 (2)	0.3993 (11)	0.4648 (4)	0.078 (5)
C390	0.5972 (3)	−0.3282 (13)	0.3323 (4)	0.071 (5)
H390	0.594243	−0.389767	0.329756	0.085*
C327	0.8943 (2)	1.1157 (9)	0.8010 (4)	0.056 (4)
C316	0.9387 (2)	0.8065 (10)	1.0440 (4)	0.057 (4)
C349	0.7585 (3)	0.2023 (10)	0.8148 (4)	0.061 (5)
H349	0.758694	0.170391	0.795200	0.074*
C393	0.5702 (3)	−0.1480 (11)	0.1885 (5)	0.064 (4)
C385	0.5930 (3)	−0.3108 (10)	0.4785 (4)	0.070 (5)
H385	0.592817	−0.343669	0.458907	0.084*
C314	0.9313 (3)	0.6833 (11)	1.0099 (4)	0.069 (5)
H314	0.926386	0.625028	1.007446	0.083*
C345	0.7627 (2)	0.2939 (9)	0.8172 (3)	0.050 (4)
C396	0.5590 (3)	−0.0859 (11)	0.1667 (4)	0.067 (5)
C354	0.7662 (3)	0.1832 (11)	0.6721 (3)	0.063 (5)
H354	0.762574	0.122513	0.669675	0.076*
C326	0.8630 (3)	0.9573 (10)	0.8210 (3)	0.061 (5)
C363	0.7253 (3)	0.6121 (11)	0.4595 (4)	0.062 (5)
C381	0.5961 (3)	−0.2180 (10)	0.4793 (4)	0.061 (4)
N324	0.7399 (3)	0.7607 (11)	0.4349 (4)	0.083 (5)
C339	0.7774 (2)	0.5761 (9)	0.7748 (4)	0.056 (4)
C384	0.5904 (3)	−0.3515 (10)	0.5054 (4)	0.065 (5)
H384	0.589698	−0.415041	0.504742	0.078*
C361	0.7181 (3)	0.5314 (11)	0.4729 (4)	0.061 (5)
C357	0.7353 (3)	0.3531 (11)	0.5279 (4)	0.059 (4)
C379	0.5997 (3)	−0.1683 (11)	0.4513 (5)	0.065 (5)
C378	0.6060 (3)	−0.0353 (11)	0.4299 (4)	0.063 (5)
C344	0.7717 (2)	0.3551 (11)	0.7375 (4)	0.055 (4)
C353	0.7665 (3)	0.2221 (11)	0.7022 (4)	0.073 (6)
H353	0.763232	0.188866	0.719614	0.087*
C375	0.6082 (3)	0.0623 (11)	0.4344 (4)	0.066 (5)
C370	0.6775 (3)	0.4304 (12)	0.4758 (5)	0.070 (5)
C397	0.5550 (3)	0.0424 (14)	0.1376 (4)	0.075 (6)
C309	0.9465 (3)	1.0796 (10)	1.1080 (4)	0.061 (5)
C399	0.5629 (3)	0.1225 (11)	0.1257 (4)	0.067 (5)
C362	0.6961 (3)	0.4491 (12)	0.4826 (4)	0.069 (5)
C313	0.9457 (3)	1.1305 (11)	1.0805 (4)	0.067 (5)
H313	0.944873	1.103162	1.059725	0.081*
C348	0.7541 (3)	0.1607 (11)	0.8407 (4)	0.065 (5)
H348	0.751743	0.098427	0.838648	0.078*
C328	0.9119 (3)	1.1377 (11)	0.8127 (5)	0.067 (5)
H328	0.918567	1.102796	0.829338	0.081*
C315	0.9324 (3)	0.7228 (11)	1.0395 (4)	0.072 (5)
H315	0.928642	0.691547	1.056949	0.086*
C308	0.9395 (2)	0.8554 (10)	1.0751 (4)	0.054 (4)
C373	0.6137 (4)	0.1868 (13)	0.4719 (6)	0.094 (7)
H373	0.616393	0.208228	0.493666	0.113*
C388	0.6014 (3)	−0.2005 (11)	0.3655 (4)	0.068 (5)
C380	0.6019 (3)	−0.1566 (9)	0.3974 (4)	0.062 (5)
C391	0.5970 (3)	−0.2013 (12)	0.2146 (4)	0.067 (5)
H391	0.609229	−0.195306	0.218426	0.081*
C392	0.5872 (3)	−0.1434 (14)	0.1929 (4)	0.072 (5)
H392	0.592778	−0.100565	0.181314	0.086*
C364	0.7429 (3)	0.6387 (12)	0.4711 (4)	0.079 (7)
H364	0.750062	0.604696	0.487379	0.094*
C331	0.8846 (3)	1.1676 (14)	0.7783 (5)	0.074 (5)
H331	0.872633	1.155802	0.771066	0.089*
C320	0.9179 (3)	0.8383 (11)	0.8638 (4)	0.070 (5)
H320	0.922624	0.867144	0.847026	0.084*
C355	0.7628 (3)	0.2956 (13)	0.5495 (5)	0.079 (6)
H355	0.774915	0.294241	0.549245	0.094*
C319	0.9282 (3)	0.7825 (13)	0.8865 (5)	0.077 (5)
H319	0.940173	0.777665	0.885529	0.093*
C312	0.9463 (3)	1.2244 (13)	1.0838 (5)	0.078 (6)
H312	0.944847	1.260994	1.064933	0.093*
C305	0.9235 (3)	0.6691 (13)	1.1803 (5)	0.076 (5)
H305	0.919808	0.608530	1.178010	0.091*
C340	0.7790 (3)	0.6346 (12)	0.7503 (5)	0.077 (6)
H340	0.780031	0.613318	0.729216	0.093*
C317	0.9438 (3)	0.8527 (12)	1.0178 (4)	0.074 (6)
H317	0.948424	0.911673	1.019790	0.089*
C310	0.9498 (3)	1.1229 (11)	1.1387 (4)	0.074 (6)
H310	0.950886	1.090745	1.158656	0.089*
C406	0.5142 (3)	−0.0507 (13)	0.1358 (7)	0.096 (8)
C341	0.7791 (3)	0.7270 (11)	0.7569 (5)	0.066 (5)
H341	0.778876	0.768055	0.739428	0.080*
C351	0.7759 (3)	0.3589 (12)	0.6807 (4)	0.072 (5)
H351	0.779484	0.419746	0.682771	0.086*
C338	0.7786 (3)	0.6146 (11)	0.8067 (4)	0.079 (6)
H338	0.778409	0.576026	0.824720	0.095*
C389	0.5966 (3)	−0.2920 (12)	0.3609 (5)	0.083 (6)
H389	0.593136	−0.325998	0.377863	0.099*
C332	0.8184 (3)	0.8741 (19)	0.8254 (7)	0.115 (11)
H332	0.813076	0.832751	0.837977	0.138*
C301	0.9307 (4)	0.7944 (14)	1.2125 (5)	0.104 (9)
H301	0.933355	0.820474	1.233511	0.124*
C401	0.5868 (4)	0.2197 (13)	0.1213 (5)	0.091 (7)
H401	0.598507	0.236237	0.129269	0.109*
C330	0.8933 (3)	1.2425 (14)	0.7655 (5)	0.077 (6)
H330	0.886760	1.280890	0.749808	0.093*
C302	0.9334 (4)	0.8420 (13)	1.1877 (4)	0.112 (11)
H302	0.935758	0.904282	1.190201	0.135*
C347	0.7581 (5)	0.2869 (13)	0.8726 (5)	0.124 (12)
H347	0.759381	0.313426	0.893573	0.149*
C400	0.5812 (3)	0.1410 (13)	0.1333 (5)	0.081 (6)
H400	0.589043	0.100925	0.146026	0.097*
C346	0.7615 (3)	0.3377 (11)	0.8475 (4)	0.084 (7)
H346	0.762981	0.400633	0.849843	0.101*
C387	0.6050 (3)	−0.1511 (12)	0.3388 (5)	0.089 (8)
H387	0.607813	−0.089142	0.340242	0.107*
C337	0.7798 (3)	0.7046 (14)	0.8118 (5)	0.092 (7)
H337	0.780923	0.728417	0.833216	0.110*
C335	0.8341 (3)	0.9852 (14)	0.7892 (6)	0.091 (7)
H335	0.839006	1.023866	0.775180	0.109*
C350	0.7746 (4)	0.3118 (12)	0.6511 (4)	0.090 (8)
H350	0.776727	0.344647	0.632650	0.108*
C333	0.8359 (3)	0.8845 (19)	0.8337 (7)	0.116 (11)
H333	0.842183	0.853991	0.852037	0.139*
C311	0.9512 (3)	1.2124 (16)	1.1377 (6)	0.104 (9)
H311	0.954356	1.242333	1.157982	0.125*
C329	0.9193 (3)	1.2120 (13)	0.7994 (5)	0.073 (5)
H329	0.930929	1.229295	0.807572	0.087*
C303	0.9327 (3)	0.7994 (13)	1.1562 (4)	0.078 (6)
O3A	0.5415 (3)	0.4299 (13)	0.6926 (5)	0.061 (5)	0.5208
C356	0.7523 (3)	0.3492 (13)	0.5268 (4)	0.072 (5)
H356	0.757123	0.382326	0.511057	0.087*
C336	0.8165 (3)	0.9722 (18)	0.7842 (7)	0.108 (9)
H336	0.809428	1.004910	0.767354	0.129*
C383	0.5917 (5)	−0.2237 (13)	0.5339 (5)	0.122 (12)
H383	0.592202	−0.194146	0.554197	0.147*
C374	0.6114 (3)	0.0974 (13)	0.4666 (5)	0.082 (6)
H374	0.611939	0.057872	0.484598	0.099*
C386	0.6042 (3)	−0.1991 (12)	0.3100 (5)	0.087 (7)
H386	0.605675	−0.165911	0.291258	0.105*
C398	0.5327 (3)	−0.0354 (16)	0.1423 (6)	0.090 (7)
C304	0.9277 (3)	0.7107 (14)	1.1543 (5)	0.090 (7)
H304	0.927266	0.678932	1.134387	0.109*
C382	0.5943 (4)	−0.1735 (13)	0.5091 (5)	0.098 (8)
H382	0.594859	−0.110074	0.510847	0.118*
C402	0.5618 (4)	0.2605 (17)	0.0951 (5)	0.099 (8)
H402	0.554781	0.304480	0.082703	0.119*
C371	0.6666 (3)	0.4741 (16)	0.4512 (6)	0.095 (8)
H371	0.671221	0.517441	0.438327	0.114*
C403	0.5527 (3)	0.1838 (16)	0.1064 (6)	0.093 (7)
H403	0.540505	0.176706	0.100841	0.112*
C365	0.7494 (4)	0.7166 (13)	0.4579 (5)	0.090 (7)
H365	0.760858	0.736433	0.465997	0.108*
C405	0.5057 (4)	−0.103 (2)	0.1539 (10)	0.149 (15)
H405	0.512184	−0.132244	0.172329	0.179*
C318	0.9414 (4)	0.8032 (11)	0.9880 (4)	0.101 (9)
H318	0.943610	0.833662	0.969112	0.122*
C376	0.6091 (4)	0.1224 (12)	0.4097 (6)	0.101 (9)
H376	0.609021	0.102241	0.388042	0.121*
O2A	0.5229 (3)	0.4704 (15)	0.7924 (5)	0.077 (7)	0.5208
C372	0.6493 (3)	0.455 (2)	0.4453 (7)	0.120 (11)
H372	0.642245	0.482188	0.427001	0.144*
C358	0.7292 (3)	0.3057 (19)	0.5511 (6)	0.115 (11)
H358	0.717376	0.310854	0.553685	0.138*
C323	0.9059 (4)	0.749 (2)	0.9108 (9)	0.131 (12)
H323	0.901152	0.716776	0.926826	0.157*
C322	0.8956 (4)	0.8065 (19)	0.8907 (6)	0.107 (9)
H322	0.884085	0.816295	0.894050	0.128*
C369	0.6689 (3)	0.370 (2)	0.4945 (8)	0.136 (14)
H369	0.675379	0.339147	0.512542	0.163*
C3A	0.5482 (4)	0.3292 (15)	0.7723 (6)	0.055 (7)	0.5208
H3A	0.555560	0.373426	0.783899	0.066*	0.5208
C367	0.7147 (4)	0.6604 (16)	0.4363 (6)	0.102 (8)
H367	0.702968	0.645393	0.428513	0.123*
C377	0.6102 (3)	0.2147 (14)	0.4173 (6)	0.086 (6)
H377	0.609415	0.256734	0.400037	0.103*
C366	0.7235 (4)	0.7383 (18)	0.4248 (6)	0.107 (9)
H366	0.716831	0.775413	0.408817	0.129*
C359	0.7403 (3)	0.250 (2)	0.5711 (6)	0.128 (13)
H359	0.735605	0.211144	0.585519	0.154*
O1A	0.4953 (3)	0.2529 (15)	0.7002 (5)	0.065 (6)	0.5208
H1A	0.500427	0.203647	0.699944	0.097*	0.5208
C7A	0.5321 (4)	0.4537 (15)	0.7423 (6)	0.054 (6)	0.5208
C368	0.6519 (3)	0.357 (2)	0.4868 (8)	0.122 (11)
H368	0.646922	0.313329	0.498730	0.147*
C394	0.5631 (3)	−0.2286 (15)	0.1958 (7)	0.067 (5)	0.69 (2)
H394	0.551693	−0.245582	0.185851	0.081*	0.69 (2)
C4A	0.5344 (3)	0.3557 (16)	0.7492 (7)	0.054 (6)	0.5208
C404	0.4870 (4)	−0.1184 (19)	0.1469 (8)	0.112 (9)
H404	0.481635	−0.156431	0.160493	0.134*
C408	0.4862 (4)	−0.028 (2)	0.1026 (10)	0.141 (14)
H408	0.479543	−0.001992	0.083656	0.169*
C2A	0.5517 (4)	0.2392 (13)	0.7791 (6)	0.055 (7)	0.5208
H2A	0.561377	0.221336	0.794688	0.066*	0.5208
C407	0.5038 (4)	−0.0119 (18)	0.1092 (8)	0.125 (11)
H407	0.508881	0.026434	0.095234	0.150*
C5A	0.5234 (3)	0.2919 (15)	0.7321 (8)	0.069 (8)	0.5208
C395	0.5733 (3)	−0.2840 (16)	0.2184 (7)	0.067 (5)	0.69 (2)
H395	0.568252	−0.336570	0.225684	0.081*	0.69 (2)
C8A	0.5261 (4)	0.5103 (15)	0.7643 (6)	0.067 (8)	0.5208
C12A	0.5358 (4)	0.4903 (16)	0.7136 (7)	0.070 (8)	0.5208
C1A	0.5404 (4)	0.1754 (18)	0.7622 (7)	0.070 (8)	0.5208
H1AA	0.542312	0.113591	0.766835	0.084*	0.5208
C11A	0.5342 (5)	0.5816 (18)	0.7073 (7)	0.084 (10)	0.5208
H11A	0.537118	0.605272	0.687720	0.100*	0.5208
C6A	0.5263 (4)	0.2010 (16)	0.7386 (7)	0.070 (8)	0.5208
H6A	0.518886	0.157138	0.727169	0.083*	0.5208
C15A	0.5463 (6)	0.465 (3)	0.6637 (10)	0.106 (15)	0.5208
H15A	0.540068	0.433324	0.644707	0.159*	0.5208
H15B	0.558827	0.457735	0.664532	0.159*	0.5208
H15C	0.543417	0.529138	0.661839	0.159*	0.5208
I317	0.44088 (3)	−0.03848 (13)	0.15891 (6)	0.0755 (7)	0.599 (3)
C13A	0.5077 (4)	0.3229 (19)	0.7087 (9)	0.081 (10)	0.5208
H13A	0.502208	0.372900	0.718718	0.097*	0.5208
H13B	0.511402	0.345745	0.688692	0.097*	0.5208
C14A	0.5146 (5)	0.525 (3)	0.8135 (9)	0.095 (14)	0.5208
H14A	0.502197	0.529635	0.804814	0.143*	0.5208
H14B	0.519727	0.585511	0.814825	0.143*	0.5208
H14C	0.516249	0.498722	0.835290	0.143*	0.5208
C9A	0.5243 (5)	0.6010 (16)	0.7578 (7)	0.085 (10)	0.5208
H9A	0.519999	0.638913	0.772938	0.103*	0.5208
I418	0.43705 (6)	−0.0116 (2)	0.08354 (10)	0.0932 (14)	0.401 (3)
Zn49	0.44952 (10)	−0.1068 (4)	0.13126 (19)	0.076 (2)	0.401 (3)
I417	0.43977 (6)	−0.0871 (2)	0.18594 (11)	0.1022 (16)	0.401 (3)
N336	0.4779 (3)	−0.0792 (12)	0.1219 (7)	0.117 (10)
I410	0.7551 (2)	0.0211 (7)	0.6080 (2)	0.082 (2)	0.4176
Zn45	0.77200 (15)	0.1646 (8)	0.6038 (3)	0.0591 (8)	0.4176
I409	0.80259 (10)	0.1763 (9)	0.5941 (2)	0.098 (3)	0.4176
I408	0.7213 (2)	0.0315 (10)	0.8885 (4)	0.0988 (13)	0.1972
Zn44	0.7462 (3)	0.1343 (18)	0.9099 (5)	0.0650 (15)	0.1972
I407	0.77555 (17)	0.0882 (10)	0.9402 (3)	0.0846 (10)	0.1972
I404	0.92175 (11)	0.5072 (3)	0.94337 (11)	0.0788 (16)	0.4928
Zn42	0.93808 (14)	0.6560 (6)	0.94128 (18)	0.069 (4)	0.4928
I403	0.96896 (11)	0.6650 (7)	0.93247 (15)	0.0872 (16)	0.4928
I414	0.55838 (17)	−0.4789 (6)	0.5627 (4)	0.157 (6)	0.3269
Zn47	0.5835 (2)	−0.3712 (14)	0.5755 (4)	0.114 (10)	0.3269
I413	0.61427 (15)	−0.3984 (8)	0.6053 (2)	0.143 (5)	0.3269
I402	0.8986 (2)	0.5220 (6)	1.2308 (3)	0.214 (9)	0.3341
Zn41	0.9222 (2)	0.6333 (17)	1.2510 (5)	0.0667 (18)	0.3341
I401	0.95210 (17)	0.6055 (8)	1.2829 (3)	0.112 (5)	0.3341
I416	0.58776 (15)	−0.4861 (6)	0.2658 (3)	0.131 (4)	0.53 (3)
Zn48	0.60567 (18)	−0.3441 (7)	0.2639 (2)	0.087 (4)	0.53 (3)
I415	0.63693 (16)	−0.3336 (9)	0.2580 (2)	0.118 (4)	0.53 (3)
I406	0.77002 (11)	0.9921 (5)	0.75056 (14)	0.0635 (16)	0.47 (2)
Zn43	0.78232 (12)	0.8944 (5)	0.79876 (18)	0.062 (4)	0.47 (2)
I405	0.77284 (10)	0.9107 (4)	0.85383 (13)	0.083 (2)	0.47 (2)
I312	0.60315 (13)	0.4865 (6)	0.4141 (2)	0.083 (3)	0.5
Zn36	0.61535 (4)	0.38147 (16)	0.45877 (8)	0.0794 (8)
I311	0.60776 (13)	0.4120 (5)	0.5140 (2)	0.120 (3)	0.5
I508	0.71116 (19)	0.0559 (8)	0.8675 (5)	0.146 (6)	0.1726
I507	0.7627 (3)	0.0537 (10)	0.9341 (3)	0.177 (9)	0.1726
Zn54	0.7381 (3)	0.1299 (9)	0.8973 (4)	0.077 (6)	0.1726
I502	0.8888 (3)	0.5116 (18)	1.2326 (7)	0.080*	0.0763
I501	0.9389 (3)	0.5839 (14)	1.2701 (5)	0.080*	0.0763
Zn51	0.9092 (6)	0.627 (3)	1.2380 (10)	0.080*	0.0763
C10A	0.5285 (5)	0.6380 (18)	0.7296 (7)	0.087 (11)	0.5208
H10A	0.527457	0.700598	0.725655	0.105*	0.5208
I503	0.9771 (4)	0.700 (2)	0.9315 (8)	0.080*	0.0551
I504	0.9335 (4)	0.508 (2)	0.9444 (7)	0.080*	0.0551
Zn52	0.9467 (4)	0.663 (3)	0.9383 (6)	0.080*	0.0551
I509	0.8105 (5)	0.200 (2)	0.5954 (8)	0.080*	0.059
Zn55	0.7794 (7)	0.178 (4)	0.6011 (6)	0.080*	0.059
I510	0.7668 (4)	0.017 (2)	0.6070 (7)	0.080*	0.059
I412	0.60197 (11)	0.4710 (6)	0.4076 (2)	0.071 (2)	0.5
I411	0.60489 (9)	0.3918 (4)	0.51410 (10)	0.0685 (10)	0.5
C494	0.5641 (5)	−0.181 (3)	0.2162 (10)	0.067 (5)	0.31 (2)
H494	0.552569	−0.170637	0.219182	0.081*	0.31 (2)
C495	0.5755 (5)	−0.231 (3)	0.2392 (10)	0.067 (5)	0.31 (2)
H495	0.573187	−0.239646	0.260578	0.081*	0.31 (2)
C1B	0.6639 (9)	0.446 (3)	0.5752 (15)	0.085 (15)	0.1984
H1B	0.659629	0.504903	0.570403	0.102*	0.1984
C6B	0.6524 (7)	0.375 (4)	0.5737 (15)	0.089 (14)	0.1984
H6B	0.640304	0.385060	0.568082	0.107*	0.1984
C3B	0.6878 (6)	0.346 (4)	0.5904 (16)	0.089 (14)	0.1984
H3B	0.699947	0.335763	0.595914	0.106*	0.1984
C5B	0.6588 (5)	0.289 (3)	0.5804 (15)	0.086 (13)	0.1984
C4B	0.6764 (6)	0.275 (3)	0.5891 (13)	0.089 (12)	0.1984
C2B	0.6816 (8)	0.432 (3)	0.5836 (17)	0.094 (15)	0.1984
H2B	0.689419	0.481055	0.584767	0.113*	0.1984
C7B	0.6833 (6)	0.181 (3)	0.5970 (11)	0.096 (12)	0.1984
C12B	0.6807 (6)	0.138 (3)	0.6251 (11)	0.094 (13)	0.1984
C10B	0.6978 (9)	0.014 (4)	0.6126 (17)	0.101 (15)	0.1984
H10B	0.702853	−0.043622	0.617855	0.121*	0.1984
C13B	0.6466 (9)	0.213 (5)	0.5830 (17)	0.103 (17)	0.1984
H13C	0.653315	0.157359	0.588725	0.124*	0.1984
H13D	0.639843	0.225582	0.600464	0.124*	0.1984
O3B	0.6712 (8)	0.179 (4)	0.6454 (13)	0.090 (14)	0.1984
C9B	0.7005 (8)	0.057 (4)	0.5845 (16)	0.099 (15)	0.1984
H9B	0.707406	0.029694	0.570660	0.119*	0.1984
O1B	0.6351 (10)	0.200 (7)	0.5530 (17)	0.13 (3)	0.1984
H1BA	0.633085	0.145422	0.549946	0.200*	0.1984
C11B	0.6879 (9)	0.054 (3)	0.6329 (14)	0.099 (15)	0.1984
H11B	0.685936	0.024164	0.652139	0.119*	0.1984
C802	0.8623 (7)	0.238 (3)	0.6426 (13)	0.114 (15)	0.3409
H80A	0.852834	0.258439	0.653880	0.137*	0.3409
H80B	0.865631	0.289101	0.629790	0.137*	0.3409
C803	0.8779 (6)	0.208 (4)	0.6678 (13)	0.117 (15)	0.3409
H80C	0.887656	0.192331	0.656543	0.141*	0.3409
H80D	0.881753	0.258414	0.682872	0.141*	0.3409
C804	0.8733 (7)	0.127 (4)	0.6874 (9)	0.116 (15)	0.3409
H80E	0.883757	0.107425	0.702762	0.139*	0.3409
H80F	0.864385	0.144422	0.700331	0.139*	0.3409
C805	0.8666 (7)	0.049 (3)	0.6647 (13)	0.117 (15)	0.3409
H80G	0.876074	0.026364	0.653925	0.141*	0.3409
H80H	0.862882	−0.000695	0.677680	0.141*	0.3409
C806	0.8513 (5)	0.078 (3)	0.6386 (12)	0.102 (14)	0.3409
H80I	0.841207	0.091906	0.649143	0.122*	0.3409
H80J	0.847967	0.027539	0.623271	0.122*	0.3409
C801	0.8558 (7)	0.160 (4)	0.6195 (9)	0.111 (15)	0.3409
H80K	0.845353	0.179487	0.604114	0.134*	0.3409
H80L	0.864822	0.143893	0.606658	0.134*	0.3409
C15B	0.6728 (14)	0.146 (7)	0.6780 (15)	0.09 (2)	0.1984
H15D	0.674057	0.080714	0.678045	0.135*	0.1984
H15E	0.662370	0.161922	0.686902	0.135*	0.1984
H15F	0.682959	0.172883	0.691509	0.135*	0.1984
C8B	0.6931 (7)	0.140 (4)	0.5765 (12)	0.106 (14)	0.1984
O2B	0.6944 (10)	0.190 (4)	0.5493 (15)	0.119 (17)	0.1984
C14B	0.702 (2)	0.149 (10)	0.524 (3)	0.13 (3)	0.1984
H14D	0.692729	0.141749	0.504417	0.199*	0.1984
H14E	0.706579	0.090669	0.530805	0.199*	0.1984
H14F	0.710958	0.187801	0.518150	0.199*	0.1984
C810	0.6880 (6)	0.357 (4)	0.7818 (8)	0.110 (16)	0.3307
H81A	0.696685	0.372044	0.768059	0.132*	0.3307
H81B	0.677403	0.335660	0.767234	0.132*	0.3307
C811	0.6951 (7)	0.281 (3)	0.8051 (11)	0.118 (16)	0.3307
H81C	0.685847	0.259432	0.816837	0.141*	0.3307
H81D	0.698550	0.229619	0.792479	0.141*	0.3307
C812	0.7107 (5)	0.312 (4)	0.8298 (10)	0.117 (16)	0.3307
H81E	0.714575	0.263317	0.845352	0.140*	0.3307
H81F	0.720357	0.327045	0.818238	0.140*	0.3307
C807	0.7063 (7)	0.395 (4)	0.8487 (9)	0.128 (17)	0.3307
H80M	0.697867	0.377740	0.862777	0.153*	0.3307
H80N	0.716916	0.416496	0.862890	0.153*	0.3307
C808	0.6986 (7)	0.471 (3)	0.8261 (12)	0.124 (17)	0.3307
H80O	0.694470	0.518935	0.839303	0.149*	0.3307
H80P	0.707866	0.496900	0.815433	0.149*	0.3307
C809	0.6836 (6)	0.441 (4)	0.7999 (11)	0.115 (16)	0.3307
H80Q	0.680555	0.489673	0.784067	0.138*	0.3307
H80R	0.673422	0.428079	0.810248	0.138*	0.3307
C814	0.6956 (9)	0.702 (5)	0.6777 (15)	0.080*	0.1901
H81G	0.689608	0.665024	0.692107	0.096*	0.1901
H81H	0.707983	0.705420	0.687627	0.096*	0.1901
C813	0.6938 (8)	0.657 (5)	0.6441 (17)	0.080*	0.1901
H81I	0.698294	0.594693	0.646766	0.096*	0.1901
H81J	0.700884	0.689843	0.630460	0.096*	0.1901
C818	0.6748 (9)	0.655 (4)	0.6271 (17)	0.080*	0.1901
H81K	0.673991	0.629037	0.605135	0.096*	0.1901
H81L	0.667955	0.617398	0.639717	0.096*	0.1901
C817	0.6671 (9)	0.751 (5)	0.6242 (14)	0.080*	0.1901
H81M	0.673276	0.787096	0.609951	0.096*	0.1901
H81N	0.654762	0.747707	0.614083	0.096*	0.1901
C816	0.6688 (8)	0.796 (5)	0.6578 (17)	0.080*	0.1901
H81O	0.661654	0.762779	0.671276	0.096*	0.1901
H81P	0.664412	0.857841	0.655074	0.096*	0.1901
C815	0.6878 (9)	0.797 (4)	0.6751 (17)	0.080*	0.1901
H81Q	0.694661	0.835658	0.662964	0.096*	0.1901
H81R	0.688409	0.822057	0.697252	0.096*	0.1901

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
I306	0.085 (4)	0.045 (3)	0.183 (6)	−0.009 (2)	−0.020 (4)	0.039 (3)
I310	0.164 (6)	0.0411 (16)	0.038 (3)	0.001 (2)	0.035 (3)	−0.0191 (18)
I315	0.078 (3)	0.080 (3)	0.050 (3)	0.001 (3)	0.0232 (18)	−0.021 (2)
I316	0.090 (5)	0.0284 (17)	0.065 (2)	0.0007 (15)	0.0089 (18)	−0.0099 (15)
I305	0.098 (3)	0.040 (2)	0.185 (6)	0.0029 (17)	0.027 (3)	−0.017 (3)
I301	0.097 (3)	0.061 (3)	0.149 (5)	0.038 (2)	0.071 (3)	0.032 (3)
I309	0.129 (6)	0.130 (5)	0.052 (2)	0.029 (4)	0.045 (3)	−0.014 (2)
I302	0.125 (2)	0.055 (2)	0.0702 (18)	−0.0074 (17)	0.0401 (19)	−0.0277 (14)
I313	0.1137 (18)	0.0603 (13)	0.066 (2)	0.0220 (13)	0.0312 (15)	0.0181 (13)
I314	0.145 (3)	0.0263 (14)	0.0804 (13)	−0.0082 (13)	0.0312 (15)	−0.0049 (10)
I304	0.170 (7)	0.028 (2)	0.135 (5)	0.010 (3)	−0.007 (4)	−0.016 (2)
I303	0.097 (5)	0.183 (9)	0.140 (6)	0.064 (5)	−0.024 (3)	−0.078 (5)
I307	0.129 (3)	0.0789 (19)	0.0593 (10)	0.0277 (17)	0.0539 (17)	0.0270 (11)
I308	0.166 (4)	0.0453 (15)	0.101 (3)	−0.0225 (18)	0.070 (2)	−0.0201 (15)
I318	0.0909 (15)	0.0442 (10)	0.0952 (17)	−0.0098 (10)	−0.0204 (12)	0.0361 (11)
Zn35	0.101 (2)	0.0473 (15)	0.0352 (10)	0.0152 (14)	0.0292 (11)	0.0021 (9)
Zn38	0.082 (5)	0.038 (4)	0.030 (4)	0.002 (3)	0.013 (3)	0.001 (3)
Zn33	0.058 (5)	0.029 (4)	0.151 (9)	−0.009 (3)	0.005 (4)	0.011 (4)
Zn31	0.120 (3)	0.039 (3)	0.0562 (14)	0.028 (3)	0.0582 (19)	0.0150 (16)
Zn32	0.107 (8)	0.030 (6)	0.074 (9)	0.014 (5)	−0.006 (5)	−0.009 (5)
Zn37	0.121 (3)	0.023 (2)	0.049 (3)	0.004 (3)	0.019 (2)	0.004 (2)
Zn34	0.119 (4)	0.0377 (17)	0.052 (2)	0.010 (3)	0.052 (3)	−0.0050 (15)
Zn39	0.073 (2)	0.0234 (16)	0.061 (2)	−0.0004 (15)	−0.0004 (19)	0.0046 (15)
N316	0.082 (9)	0.025 (6)	0.040 (6)	0.009 (6)	0.017 (6)	0.000 (5)
N304	0.100 (10)	0.017 (5)	0.055 (7)	0.006 (6)	0.031 (7)	0.007 (5)
N318	0.096 (10)	0.039 (7)	0.044 (7)	0.012 (7)	0.021 (7)	0.002 (5)
N310	0.073 (9)	0.031 (6)	0.062 (8)	0.003 (6)	0.012 (7)	0.007 (6)
N330	0.114 (12)	0.021 (6)	0.060 (8)	0.009 (7)	0.031 (8)	0.006 (5)
N302	0.110 (12)	0.025 (6)	0.060 (8)	0.016 (7)	0.034 (8)	0.008 (6)
N328	0.106 (11)	0.035 (7)	0.058 (8)	0.026 (7)	0.033 (8)	0.019 (6)
N313	0.092 (10)	0.042 (7)	0.054 (8)	−0.011 (7)	0.022 (7)	0.008 (6)
N312	0.076 (9)	0.031 (7)	0.083 (10)	−0.008 (6)	0.013 (8)	0.000 (7)
N334	0.111 (13)	0.026 (7)	0.065 (9)	0.007 (8)	0.008 (9)	−0.005 (6)
N315	0.114 (11)	0.023 (6)	0.044 (7)	−0.004 (6)	0.032 (7)	−0.004 (5)
N320	0.101 (12)	0.061 (9)	0.048 (7)	0.001 (8)	0.030 (7)	0.023 (7)
N308	0.081 (11)	0.066 (10)	0.059 (8)	−0.016 (8)	0.011 (7)	0.019 (7)
N326	0.117 (13)	0.024 (6)	0.082 (10)	0.007 (7)	0.053 (9)	0.014 (6)
N317	0.145 (14)	0.030 (7)	0.050 (7)	0.006 (8)	0.054 (8)	−0.015 (6)
N333	0.108 (12)	0.043 (8)	0.050 (8)	0.001 (8)	0.014 (7)	−0.008 (6)
N311	0.088 (11)	0.043 (8)	0.077 (10)	−0.009 (8)	0.041 (9)	−0.005 (7)
N306	0.120 (13)	0.018 (6)	0.061 (8)	0.013 (7)	0.010 (8)	0.008 (6)
N322	0.109 (12)	0.036 (7)	0.041 (7)	0.009 (7)	0.031 (7)	0.010 (5)
C343	0.092 (11)	0.016 (6)	0.044 (7)	−0.006 (6)	0.026 (7)	−0.009 (5)
N303	0.120 (12)	0.030 (6)	0.041 (6)	0.019 (7)	0.035 (7)	0.007 (5)
N309	0.097 (11)	0.036 (7)	0.051 (7)	−0.003 (7)	0.014 (7)	0.014 (6)
N305	0.147 (17)	0.030 (8)	0.094 (13)	0.005 (9)	−0.039 (12)	−0.001 (8)
N314	0.102 (11)	0.025 (6)	0.069 (9)	−0.002 (7)	0.035 (8)	0.000 (6)
N307	0.125 (14)	0.041 (8)	0.046 (7)	0.011 (8)	0.019 (8)	−0.004 (6)
N321	0.123 (13)	0.059 (9)	0.040 (7)	−0.012 (9)	0.043 (8)	0.014 (6)
N325	0.097 (12)	0.032 (7)	0.086 (11)	−0.009 (7)	0.024 (9)	0.019 (7)
N329	0.148 (15)	0.038 (7)	0.043 (7)	0.000 (8)	0.028 (8)	−0.003 (6)
N332	0.095 (12)	0.052 (9)	0.061 (9)	0.000 (8)	0.002 (8)	−0.007 (7)
C307	0.116 (13)	0.025 (7)	0.029 (7)	0.002 (7)	0.034 (7)	−0.006 (5)
C325	0.080 (12)	0.037 (8)	0.053 (9)	0.001 (8)	0.037 (8)	0.006 (7)
N319	0.099 (11)	0.057 (8)	0.033 (6)	0.000 (8)	0.037 (7)	0.008 (6)
N327	0.143 (15)	0.031 (7)	0.066 (9)	0.008 (8)	0.042 (9)	0.022 (6)
C360	0.083 (12)	0.059 (10)	0.043 (8)	0.000 (9)	0.032 (8)	0.024 (7)
C324	0.084 (12)	0.037 (8)	0.041 (8)	−0.002 (8)	0.014 (7)	0.006 (6)
C342	0.095 (12)	0.028 (7)	0.047 (8)	−0.003 (7)	0.024 (8)	−0.002 (6)
N301	0.19 (2)	0.058 (10)	0.076 (11)	0.055 (12)	0.089 (12)	0.014 (8)
N335	0.131 (15)	0.057 (10)	0.047 (8)	0.004 (10)	0.023 (9)	−0.008 (7)
C306	0.102 (13)	0.024 (7)	0.055 (9)	0.019 (7)	0.041 (9)	0.016 (6)
C321	0.082 (12)	0.041 (9)	0.053 (9)	0.012 (8)	0.011 (8)	−0.003 (7)
C352	0.088 (12)	0.039 (8)	0.046 (8)	0.014 (8)	0.026 (8)	0.009 (6)
N331	0.094 (12)	0.052 (9)	0.100 (12)	0.001 (8)	0.029 (10)	0.031 (9)
C334	0.093 (13)	0.025 (7)	0.060 (9)	−0.001 (8)	0.011 (8)	0.003 (7)
N323	0.096 (12)	0.058 (10)	0.082 (11)	0.012 (9)	0.019 (9)	0.022 (8)
C390	0.110 (15)	0.056 (11)	0.055 (10)	0.015 (10)	0.037 (10)	0.020 (8)
C327	0.085 (12)	0.025 (7)	0.064 (9)	0.011 (7)	0.030 (8)	0.014 (7)
C316	0.087 (12)	0.035 (8)	0.052 (9)	0.002 (8)	0.021 (8)	0.011 (7)
C349	0.121 (15)	0.026 (7)	0.050 (8)	−0.009 (8)	0.050 (9)	−0.014 (6)
C393	0.078 (12)	0.034 (8)	0.080 (12)	0.001 (8)	0.013 (9)	0.016 (8)
C385	0.134 (17)	0.024 (7)	0.060 (10)	−0.006 (9)	0.037 (10)	0.002 (7)
C314	0.102 (14)	0.033 (8)	0.068 (11)	0.014 (9)	0.007 (10)	−0.014 (8)
C345	0.086 (11)	0.024 (7)	0.040 (7)	0.002 (7)	0.015 (7)	−0.006 (5)
C396	0.093 (14)	0.039 (9)	0.062 (10)	0.001 (9)	−0.004 (9)	−0.002 (8)
C354	0.120 (15)	0.040 (8)	0.036 (7)	0.006 (9)	0.035 (8)	−0.004 (6)
C326	0.117 (15)	0.033 (8)	0.035 (7)	−0.012 (9)	0.020 (8)	0.012 (6)
C363	0.103 (14)	0.045 (9)	0.049 (9)	0.000 (9)	0.047 (9)	0.015 (7)
C381	0.110 (14)	0.022 (7)	0.051 (9)	0.009 (8)	0.013 (8)	0.013 (6)
N324	0.147 (17)	0.054 (10)	0.062 (10)	−0.018 (11)	0.058 (11)	−0.007 (8)
C339	0.095 (12)	0.022 (7)	0.054 (9)	−0.003 (7)	0.018 (8)	−0.003 (6)
C384	0.121 (15)	0.029 (8)	0.048 (9)	0.005 (9)	0.025 (9)	0.003 (6)
C361	0.107 (15)	0.052 (10)	0.036 (8)	−0.001 (10)	0.042 (9)	0.017 (7)
C357	0.092 (13)	0.049 (9)	0.044 (8)	0.004 (8)	0.036 (8)	0.012 (7)
C379	0.091 (13)	0.039 (9)	0.074 (11)	0.011 (8)	0.034 (10)	0.018 (8)
C378	0.104 (14)	0.043 (9)	0.045 (8)	−0.006 (9)	0.022 (8)	0.011 (7)
C344	0.083 (11)	0.040 (8)	0.044 (8)	0.007 (8)	0.013 (7)	0.010 (6)
C353	0.147 (18)	0.042 (9)	0.036 (8)	−0.012 (10)	0.035 (9)	0.006 (7)
C375	0.110 (14)	0.044 (9)	0.048 (9)	0.005 (9)	0.028 (9)	0.021 (7)
C370	0.088 (13)	0.047 (10)	0.082 (12)	0.011 (9)	0.036 (10)	0.027 (9)
C397	0.107 (17)	0.057 (11)	0.056 (10)	0.017 (11)	−0.002 (10)	−0.010 (9)
C309	0.117 (14)	0.032 (8)	0.038 (7)	0.016 (8)	0.021 (8)	0.004 (6)
C399	0.129 (17)	0.038 (8)	0.035 (7)	0.020 (10)	0.022 (9)	0.004 (6)
C362	0.116 (16)	0.048 (10)	0.049 (9)	−0.006 (10)	0.031 (9)	0.014 (8)
C313	0.115 (15)	0.033 (8)	0.055 (9)	−0.013 (9)	0.019 (9)	−0.002 (7)
C348	0.120 (15)	0.032 (8)	0.049 (9)	0.004 (9)	0.031 (9)	−0.006 (7)
C328	0.088 (13)	0.033 (8)	0.080 (12)	−0.008 (8)	0.012 (10)	0.007 (8)
C315	0.133 (17)	0.029 (8)	0.053 (9)	−0.006 (9)	0.020 (10)	0.015 (7)
C308	0.088 (12)	0.035 (8)	0.047 (8)	0.014 (7)	0.029 (8)	0.009 (6)
C373	0.15 (2)	0.041 (10)	0.091 (15)	−0.004 (12)	0.033 (14)	−0.004 (10)
C388	0.118 (15)	0.039 (9)	0.057 (9)	0.018 (9)	0.045 (10)	0.009 (7)
C380	0.122 (15)	0.017 (6)	0.059 (9)	0.016 (8)	0.043 (9)	0.006 (6)
C391	0.083 (12)	0.054 (10)	0.064 (10)	−0.012 (9)	0.009 (9)	0.015 (8)
C392	0.103 (16)	0.069 (12)	0.045 (9)	−0.003 (11)	0.018 (9)	0.016 (8)
C364	0.17 (2)	0.046 (10)	0.029 (7)	−0.014 (12)	0.040 (10)	−0.003 (7)
C331	0.069 (11)	0.080 (14)	0.081 (12)	−0.003 (10)	0.033 (9)	0.032 (11)
C320	0.116 (17)	0.037 (9)	0.057 (10)	0.003 (9)	0.013 (10)	−0.004 (7)
C355	0.096 (14)	0.054 (11)	0.087 (13)	−0.018 (10)	0.020 (11)	0.025 (10)
C319	0.104 (15)	0.049 (10)	0.078 (13)	0.008 (10)	0.017 (11)	0.018 (9)
C312	0.098 (15)	0.048 (10)	0.078 (13)	−0.004 (10)	−0.010 (11)	−0.005 (9)
C305	0.115 (16)	0.051 (10)	0.067 (11)	0.008 (10)	0.033 (11)	0.006 (9)
C340	0.138 (18)	0.037 (9)	0.064 (11)	−0.009 (10)	0.040 (11)	0.010 (8)
C317	0.145 (18)	0.045 (9)	0.038 (8)	−0.009 (10)	0.037 (10)	−0.012 (7)
C310	0.149 (19)	0.034 (8)	0.038 (8)	0.011 (10)	0.014 (9)	−0.004 (7)
C406	0.100 (17)	0.026 (9)	0.16 (2)	−0.001 (10)	0.007 (16)	−0.026 (12)
C341	0.096 (13)	0.034 (8)	0.073 (11)	−0.011 (8)	0.023 (10)	0.003 (8)
C351	0.134 (17)	0.043 (9)	0.048 (9)	−0.003 (10)	0.046 (10)	0.011 (7)
C338	0.16 (2)	0.026 (8)	0.060 (10)	−0.012 (10)	0.045 (12)	−0.002 (7)
C389	0.146 (19)	0.048 (10)	0.065 (11)	0.008 (11)	0.048 (12)	0.032 (9)
C332	0.080 (15)	0.11 (2)	0.15 (2)	−0.029 (14)	0.000 (15)	0.077 (19)
C301	0.22 (3)	0.052 (11)	0.057 (11)	0.026 (14)	0.075 (15)	0.022 (9)
C401	0.15 (2)	0.050 (11)	0.071 (12)	−0.004 (12)	0.014 (13)	0.041 (10)
C330	0.113 (18)	0.067 (12)	0.057 (10)	0.023 (12)	0.032 (11)	0.021 (9)
C302	0.27 (3)	0.043 (10)	0.043 (9)	0.023 (14)	0.091 (15)	0.007 (8)
C347	0.30 (4)	0.039 (10)	0.055 (11)	−0.018 (16)	0.092 (17)	0.002 (8)
C400	0.128 (19)	0.049 (11)	0.057 (10)	−0.005 (11)	−0.007 (11)	−0.001 (8)
C346	0.18 (2)	0.030 (8)	0.053 (10)	−0.010 (11)	0.042 (12)	−0.021 (7)
C387	0.18 (2)	0.038 (9)	0.073 (12)	0.037 (11)	0.083 (14)	0.027 (8)
C337	0.15 (2)	0.049 (11)	0.080 (13)	−0.037 (13)	0.043 (14)	−0.011 (10)
C335	0.106 (17)	0.054 (12)	0.111 (17)	−0.010 (11)	0.010 (13)	0.047 (12)
C350	0.20 (2)	0.043 (9)	0.030 (8)	0.001 (12)	0.045 (11)	0.000 (7)
C333	0.080 (15)	0.13 (2)	0.14 (2)	−0.010 (14)	0.010 (14)	0.095 (19)
C311	0.13 (2)	0.073 (15)	0.094 (17)	0.016 (14)	−0.015 (14)	−0.053 (14)
C329	0.107 (15)	0.050 (10)	0.069 (11)	−0.012 (10)	0.036 (11)	−0.019 (9)
C303	0.133 (17)	0.055 (11)	0.058 (10)	0.034 (11)	0.051 (11)	0.029 (9)
O3A	0.062 (12)	0.039 (11)	0.083 (14)	−0.005 (9)	0.012 (10)	0.026 (10)
C356	0.106 (16)	0.053 (11)	0.063 (11)	−0.010 (10)	0.027 (10)	0.017 (8)
C336	0.054 (12)	0.11 (2)	0.15 (2)	−0.017 (12)	0.007 (13)	0.060 (18)
C383	0.29 (4)	0.039 (10)	0.051 (11)	0.007 (16)	0.070 (17)	0.010 (8)
C374	0.125 (18)	0.051 (11)	0.077 (13)	0.006 (11)	0.032 (12)	0.028 (10)
C386	0.17 (2)	0.036 (9)	0.067 (11)	0.027 (11)	0.050 (13)	0.030 (8)
C398	0.080 (14)	0.068 (14)	0.113 (17)	0.015 (11)	−0.013 (12)	−0.041 (13)
C304	0.16 (2)	0.066 (13)	0.061 (11)	0.009 (13)	0.065 (13)	0.033 (10)
C382	0.18 (3)	0.038 (10)	0.084 (14)	−0.005 (13)	0.046 (15)	0.001 (10)
C402	0.16 (2)	0.087 (17)	0.052 (11)	0.020 (17)	0.025 (14)	0.046 (11)
C371	0.106 (17)	0.093 (17)	0.090 (15)	0.017 (13)	0.029 (12)	0.065 (13)
C403	0.102 (17)	0.080 (16)	0.096 (16)	0.021 (13)	0.009 (13)	0.009 (13)
C365	0.17 (2)	0.054 (11)	0.061 (11)	−0.010 (13)	0.063 (13)	0.021 (9)
C405	0.09 (2)	0.12 (3)	0.21 (4)	0.028 (19)	−0.05 (2)	−0.04 (3)
C318	0.24 (3)	0.024 (8)	0.053 (10)	−0.020 (12)	0.073 (14)	−0.013 (7)
C376	0.20 (3)	0.030 (9)	0.084 (14)	0.006 (12)	0.067 (16)	0.013 (9)
O2A	0.110 (17)	0.047 (12)	0.068 (13)	0.027 (12)	−0.004 (13)	−0.016 (11)
C372	0.087 (17)	0.15 (3)	0.12 (2)	−0.006 (16)	0.017 (14)	0.08 (2)
C358	0.107 (17)	0.13 (2)	0.123 (19)	0.052 (16)	0.067 (15)	0.097 (18)
C323	0.11 (2)	0.10 (2)	0.18 (3)	0.023 (17)	0.04 (2)	0.08 (2)
C322	0.113 (19)	0.11 (2)	0.105 (18)	0.030 (16)	0.040 (15)	0.052 (16)
C369	0.089 (17)	0.13 (2)	0.18 (3)	−0.004 (16)	0.012 (17)	0.12 (2)
C3A	0.078 (17)	0.034 (13)	0.061 (15)	−0.013 (13)	0.038 (13)	−0.002 (12)
C367	0.13 (2)	0.073 (15)	0.116 (19)	0.017 (14)	0.070 (16)	0.043 (14)
C377	0.095 (15)	0.058 (12)	0.115 (18)	0.005 (11)	0.049 (13)	0.025 (12)
C366	0.16 (3)	0.091 (18)	0.080 (15)	0.047 (18)	0.052 (16)	0.059 (14)
C359	0.115 (19)	0.17 (3)	0.115 (19)	0.044 (18)	0.071 (16)	0.11 (2)
O1A	0.070 (14)	0.059 (14)	0.068 (13)	−0.017 (11)	0.018 (11)	−0.017 (11)
C7A	0.056 (14)	0.025 (12)	0.081 (16)	0.014 (11)	0.007 (13)	−0.006 (12)
C368	0.086 (17)	0.12 (2)	0.15 (3)	−0.020 (15)	0.010 (16)	0.09 (2)
C394	0.072 (10)	0.038 (9)	0.093 (13)	−0.009 (8)	0.019 (10)	0.023 (7)
C4A	0.053 (14)	0.038 (13)	0.074 (16)	−0.005 (11)	0.021 (12)	−0.010 (12)
C404	0.11 (2)	0.077 (17)	0.14 (2)	−0.023 (15)	0.009 (18)	−0.009 (17)
C408	0.10 (2)	0.073 (18)	0.23 (4)	−0.018 (16)	−0.03 (2)	0.00 (2)
C2A	0.104 (19)	0.027 (12)	0.045 (13)	−0.004 (13)	0.047 (13)	−0.009 (10)
C407	0.102 (19)	0.079 (17)	0.17 (3)	−0.002 (14)	−0.043 (19)	0.024 (18)
C5A	0.075 (17)	0.042 (14)	0.093 (18)	0.001 (13)	0.023 (15)	−0.003 (14)
C395	0.072 (10)	0.038 (9)	0.093 (13)	−0.009 (8)	0.019 (10)	0.023 (7)
C8A	0.077 (17)	0.034 (13)	0.082 (17)	0.009 (13)	−0.013 (15)	−0.012 (13)
C12A	0.059 (15)	0.048 (15)	0.096 (19)	−0.006 (13)	−0.006 (14)	0.005 (14)
C1A	0.12 (2)	0.044 (15)	0.055 (15)	0.008 (16)	0.035 (15)	0.001 (13)
C11A	0.08 (2)	0.067 (19)	0.10 (2)	−0.003 (17)	−0.013 (17)	0.031 (17)
C6A	0.10 (2)	0.046 (15)	0.073 (18)	−0.002 (15)	0.037 (16)	0.007 (14)
C15A	0.09 (3)	0.09 (3)	0.15 (4)	0.02 (2)	0.06 (3)	0.03 (3)
I317	0.0902 (15)	0.0415 (10)	0.0991 (16)	0.0118 (9)	0.0286 (11)	−0.0077 (10)
C13A	0.08 (2)	0.07 (2)	0.09 (2)	−0.017 (18)	0.008 (18)	0.005 (18)
C14A	0.08 (2)	0.09 (3)	0.12 (3)	0.01 (2)	0.03 (2)	−0.06 (3)
C9A	0.08 (2)	0.056 (18)	0.10 (2)	0.012 (16)	−0.022 (18)	−0.005 (17)
I418	0.144 (3)	0.0418 (17)	0.098 (3)	−0.0038 (18)	0.035 (2)	0.0035 (16)
Zn49	0.131 (6)	0.029 (3)	0.076 (5)	0.004 (3)	0.036 (4)	−0.014 (3)
I417	0.166 (4)	0.0473 (18)	0.111 (3)	−0.004 (2)	0.074 (3)	−0.0333 (19)
N336	0.100 (14)	0.032 (9)	0.19 (2)	0.013 (9)	−0.057 (16)	−0.037 (12)
I410	0.160 (5)	0.048 (3)	0.040 (5)	−0.022 (3)	0.022 (4)	−0.007 (3)
Zn45	0.101 (2)	0.0473 (15)	0.0352 (10)	0.0152 (14)	0.0292 (11)	0.0021 (9)
I409	0.050 (3)	0.124 (6)	0.121 (6)	0.020 (3)	0.013 (3)	−0.012 (4)
I408	0.166 (4)	0.0453 (15)	0.101 (3)	−0.0225 (18)	0.070 (2)	−0.0201 (15)
Zn44	0.119 (4)	0.0377 (17)	0.052 (2)	0.010 (3)	0.052 (3)	−0.0050 (15)
I407	0.129 (3)	0.0789 (19)	0.0593 (10)	0.0277 (17)	0.0539 (17)	0.0270 (11)
I404	0.157 (5)	0.0300 (17)	0.0488 (15)	0.012 (2)	0.017 (2)	−0.0067 (11)
Zn42	0.131 (9)	0.046 (7)	0.030 (4)	0.034 (5)	0.014 (5)	−0.005 (4)
I403	0.089 (3)	0.114 (4)	0.0554 (19)	0.018 (3)	0.002 (2)	−0.019 (2)
I414	0.252 (14)	0.037 (4)	0.216 (12)	−0.020 (5)	0.137 (10)	−0.028 (5)
Zn47	0.26 (3)	0.043 (7)	0.055 (9)	0.015 (11)	0.072 (11)	−0.001 (6)
I413	0.271 (13)	0.130 (6)	0.051 (3)	0.099 (7)	0.094 (6)	0.046 (3)
I402	0.52 (2)	0.035 (3)	0.146 (7)	−0.072 (6)	0.222 (11)	−0.040 (3)
Zn41	0.120 (3)	0.039 (3)	0.0562 (14)	0.028 (3)	0.0582 (19)	0.0150 (16)
I401	0.154 (10)	0.097 (7)	0.091 (5)	0.029 (6)	0.042 (5)	0.079 (5)
I416	0.282 (12)	0.049 (2)	0.069 (3)	−0.039 (4)	0.047 (3)	0.002 (2)
Zn48	0.120 (8)	0.042 (5)	0.111 (8)	0.025 (4)	0.051 (6)	0.031 (4)
I415	0.114 (5)	0.135 (7)	0.108 (5)	0.056 (5)	0.030 (3)	0.001 (4)
I406	0.092 (3)	0.035 (2)	0.071 (2)	0.0004 (17)	0.036 (2)	−0.0036 (15)
Zn43	0.117 (9)	0.032 (5)	0.043 (3)	0.003 (4)	0.036 (4)	−0.011 (3)
I405	0.165 (5)	0.043 (2)	0.059 (3)	−0.002 (2)	0.069 (3)	−0.0159 (15)
I312	0.118 (5)	0.035 (3)	0.104 (4)	−0.001 (2)	0.045 (4)	0.006 (3)
Zn36	0.0953 (19)	0.0409 (13)	0.105 (2)	0.0059 (12)	0.0254 (15)	0.0190 (13)
I311	0.133 (4)	0.044 (3)	0.202 (6)	−0.022 (3)	0.075 (4)	0.000 (3)
I508	0.158 (10)	0.077 (7)	0.235 (16)	−0.051 (7)	0.123 (11)	−0.102 (9)
I507	0.36 (2)	0.124 (10)	0.073 (6)	0.177 (13)	0.097 (10)	0.065 (7)
Zn54	0.163 (19)	0.023 (6)	0.063 (10)	0.000 (9)	0.069 (11)	−0.008 (7)
C10A	0.08 (2)	0.048 (17)	0.11 (2)	−0.008 (16)	−0.031 (19)	0.006 (17)
I412	0.076 (2)	0.028 (3)	0.100 (4)	0.0005 (17)	−0.008 (2)	0.012 (3)
I411	0.106 (3)	0.030 (2)	0.0740 (19)	−0.0166 (18)	0.0281 (16)	0.0036 (12)
C494	0.072 (10)	0.038 (9)	0.093 (13)	−0.009 (8)	0.019 (10)	0.023 (7)
C495	0.072 (10)	0.038 (9)	0.093 (13)	−0.009 (8)	0.019 (10)	0.023 (7)
C1B	0.13 (3)	0.07 (2)	0.07 (3)	−0.01 (2)	0.05 (3)	−0.04 (3)
C6B	0.12 (3)	0.08 (2)	0.08 (3)	−0.018 (19)	0.05 (3)	−0.04 (2)
C3B	0.12 (3)	0.07 (2)	0.09 (3)	−0.02 (2)	0.05 (3)	−0.03 (2)
C5B	0.12 (3)	0.07 (2)	0.09 (3)	−0.022 (18)	0.06 (2)	−0.04 (2)
C4B	0.12 (3)	0.07 (2)	0.09 (3)	−0.022 (18)	0.06 (2)	−0.05 (2)
C2B	0.13 (3)	0.08 (2)	0.09 (3)	−0.02 (2)	0.05 (3)	−0.03 (3)
C7B	0.11 (3)	0.07 (2)	0.12 (3)	−0.025 (19)	0.05 (2)	−0.048 (19)
C12B	0.11 (3)	0.06 (2)	0.12 (3)	−0.03 (2)	0.04 (2)	−0.047 (19)
C10B	0.12 (4)	0.07 (3)	0.12 (3)	−0.02 (2)	0.04 (3)	−0.06 (2)
C13B	0.13 (3)	0.09 (3)	0.10 (4)	−0.03 (3)	0.07 (3)	−0.02 (3)
O3B	0.11 (3)	0.06 (3)	0.11 (3)	−0.03 (2)	0.04 (3)	−0.04 (2)
C9B	0.11 (4)	0.07 (3)	0.12 (3)	−0.03 (2)	0.04 (3)	−0.06 (2)
O1B	0.15 (4)	0.16 (6)	0.11 (4)	−0.09 (4)	0.06 (3)	0.00 (4)
C11B	0.12 (4)	0.07 (2)	0.12 (3)	−0.02 (2)	0.04 (3)	−0.05 (2)
C802	0.09 (3)	0.16 (4)	0.09 (3)	0.01 (3)	0.02 (2)	−0.01 (2)
C803	0.09 (3)	0.17 (4)	0.10 (3)	0.01 (3)	0.02 (2)	−0.01 (3)
C804	0.09 (3)	0.16 (4)	0.09 (3)	0.02 (3)	0.02 (2)	−0.01 (2)
C805	0.10 (3)	0.16 (4)	0.09 (3)	0.02 (3)	0.02 (2)	−0.02 (2)
C806	0.07 (3)	0.15 (4)	0.08 (3)	0.02 (2)	0.039 (18)	−0.02 (2)
C801	0.09 (3)	0.16 (4)	0.09 (3)	0.01 (3)	0.03 (2)	−0.01 (2)
C15B	0.09 (5)	0.07 (5)	0.11 (3)	−0.04 (4)	0.03 (3)	−0.04 (3)
C8B	0.12 (3)	0.08 (2)	0.13 (3)	−0.02 (2)	0.06 (2)	−0.05 (2)
O2B	0.14 (4)	0.09 (3)	0.14 (3)	0.00 (3)	0.08 (3)	−0.04 (2)
C14B	0.17 (7)	0.11 (6)	0.14 (5)	0.01 (6)	0.08 (5)	−0.05 (4)
C810	0.08 (3)	0.22 (5)	0.045 (19)	0.00 (3)	0.034 (17)	0.01 (2)
C811	0.08 (3)	0.22 (5)	0.06 (2)	0.00 (3)	0.037 (18)	0.02 (2)
C812	0.08 (3)	0.23 (5)	0.05 (2)	−0.01 (3)	0.038 (17)	0.02 (2)
C807	0.10 (3)	0.23 (5)	0.06 (2)	−0.01 (3)	0.040 (19)	0.01 (2)
C808	0.10 (3)	0.21 (5)	0.07 (2)	−0.02 (3)	0.04 (2)	0.00 (2)
C809	0.07 (3)	0.22 (5)	0.07 (2)	−0.01 (3)	0.044 (17)	0.00 (2)

Geometric parameters (Å, º)

I306—Zn33	2.542 (9)	C338—H338	0.9500
I310—Zn35	2.556 (9)	C338—C337	1.36 (3)
I315—Zn38	2.559 (10)	C389—H389	0.9500
I316—Zn38	2.531 (9)	C332—H332	0.9500
I305—Zn33	2.534 (10)	C332—C333	1.37 (3)
I301—Zn31	2.530 (8)	C301—H301	0.9500
I309—Zn35	2.520 (9)	C301—C302	1.30 (2)
I302—Zn31	2.518 (9)	C401—H401	0.9500
I313—Zn37	2.528 (8)	C401—C400	1.38 (3)
I314—Zn37	2.524 (6)	C330—H330	0.9500
I304—Zn32	2.538 (11)	C302—H302	0.9500
I303—Zn32	2.495 (12)	C302—C303	1.45 (3)
I307—Zn34	2.532 (6)	C347—H347	0.9500
I308—Zn34	2.527 (7)	C347—C346	1.35 (2)
I318—Zn39	2.519 (4)	C400—H400	0.9500
Zn35—N318	2.016 (15)	C346—H346	0.9500
Zn35—N319	2.063 (17)	C387—H387	0.9500
Zn38—N330	2.045 (15)	C387—C386	1.39 (3)
Zn38—N331	2.041 (18)	C337—H337	0.9500
Zn33—N313	2.124 (16)	C335—H335	0.9500
Zn33—N312	2.044 (16)	C335—C336	1.37 (3)
Zn31—N311^i	2.01 (2)	C350—H350	0.9500
Zn31—N301	2.075 (17)	C333—H333	0.9500
Zn32—N306	2.003 (18)	C311—H311	0.9500
Zn32—N307	2.026 (19)	C329—H329	0.9500
Zn37—N329	2.067 (15)	C303—C304	1.38 (3)
Zn37—N335^ii	2.12 (2)	O3A—C12A	1.38 (3)
Zn34—N317	2.084 (14)	O3A—C15A	1.428 (19)
Zn34—N324^iii	2.154 (18)	C356—H356	0.9500
Zn39—N305^iv	2.167 (16)	C336—H336	0.9500
Zn39—I317	2.525 (5)	C383—H383	0.9500
Zn39—N336	1.99 (2)	C383—C382	1.32 (3)
N316—C343	1.318 (17)	C374—H374	0.9500
N316—C344	1.361 (19)	C386—H386	0.9500
N304—C307	1.320 (18)	C304—H304	0.9500
N304—C308	1.31 (2)	C382—H382	0.9500
N318—C354	1.32 (2)	C402—H402	0.9500
N318—C350	1.36 (2)	C402—C403	1.47 (3)
N318—Zn45	2.005 (16)	C371—H371	0.9500
N318—Zn55	2.23 (5)	C371—C372	1.37 (3)
N310—C325	1.29 (2)	C403—H403	0.9500
N310—C326	1.356 (19)	C365—H365	0.9500
N330—C390	1.36 (2)	C405—H405	0.9500
N330—C386	1.32 (2)	C405—C404	1.46 (4)
N330—Zn48	2.036 (16)	C318—H318	0.9500
N302—C306	1.32 (2)	C376—H376	0.9500
N302—C308	1.373 (19)	C376—C377	1.41 (3)
N328—C379	1.34 (2)	O2A—C8A	1.38 (3)
N328—C380	1.34 (2)	O2A—C14A	1.438 (18)
N313—C341	1.32 (2)	C372—H372	0.9500
N313—C337	1.32 (2)	C358—H358	0.9500
N313—Zn43	2.098 (16)	C358—C359	1.38 (3)
N312—C332	1.26 (3)	C323—H323	0.9500
N312—C336	1.39 (3)	C323—C322	1.36 (3)
N312—Zn43	2.051 (17)	C322—H322	0.9500
N334—C397	1.25 (3)	C369—H369	0.9500
N334—C398	1.29 (3)	C369—C368	1.33 (3)
N315—C343	1.375 (17)	C3A—H3A	0.9500
N315—C342	1.343 (19)	C3A—C4A	1.378 (19)
N320—C360	1.32 (2)	C3A—C2A	1.390 (18)
N320—C362	1.34 (2)	C367—H367	0.9500
N308—C324	1.31 (2)	C367—C366	1.47 (3)
N308—C326	1.34 (2)	C377—H377	0.9500
N326—C378	1.37 (2)	C366—H366	0.9500
N326—C380	1.32 (2)	C359—H359	0.9500
N317—C348	1.337 (19)	O1A—H1A	0.8400
N317—C347	1.38 (2)	O1A—C13A	1.432 (18)
N317—Zn44	2.09 (2)	C7A—C4A	1.50 (3)
N317—Zn54	2.05 (2)	C7A—C8A	1.388 (19)
N333—C396	1.35 (2)	C7A—C12A	1.392 (19)
N333—C397	1.40 (2)	C368—H368	0.9500
N311—C330	1.30 (3)	C394—H394	0.9500
N311—C329	1.35 (3)	C394—C395	1.40 (3)
N311—Zn41^v	2.21 (3)	C4A—C5A	1.395 (18)
N311—Zn51^v	2.30 (5)	C404—H404	0.9500
N306—C314	1.30 (2)	C404—N336	1.30 (4)
N306—C318	1.34 (2)	C408—H408	0.9500
N306—Zn42	2.048 (16)	C408—C407	1.38 (4)
N306—Zn52	2.36 (4)	C408—N336	1.35 (4)
N322—C361	1.27 (2)	C2A—H2A	0.9500
N322—C362	1.37 (2)	C2A—C1A	1.406 (19)
C343—C345	1.44 (2)	C407—H407	0.9500
N303—C307	1.327 (18)	C5A—C6A	1.396 (18)
N303—C306	1.41 (2)	C5A—C13A	1.506 (19)
N309—C325	1.39 (2)	C395—H395	0.9500
N309—C324	1.33 (2)	C8A—C9A	1.384 (19)
N305—C312	1.29 (3)	C12A—C11A	1.389 (19)
N305—C311	1.27 (3)	C1A—H1AA	0.9500
N305—Zn49^vi	2.119 (17)	C1A—C6A	1.396 (19)
N314—C342	1.33 (2)	C11A—H11A	0.9500
N314—C344	1.34 (2)	C11A—C10A	1.386 (19)
N307—C319	1.30 (2)	C6A—H6A	0.9500
N307—C323	1.30 (3)	C15A—H15A	0.9800
N307—Zn42	2.072 (18)	C15A—H15B	0.9800
N307—Zn52	2.37 (4)	C15A—H15C	0.9800
N321—C360	1.34 (2)	C13A—H13A	0.9900
N321—C361	1.41 (3)	C13A—H13B	0.9900
N325—C373	1.33 (3)	C14A—H14A	0.9800
N325—C377	1.32 (3)	C14A—H14B	0.9800
N325—Zn36	2.101 (15)	C14A—H14C	0.9800
N329—C384	1.34 (2)	C9A—H9A	0.9500
N329—C383	1.34 (2)	C9A—C10A	1.390 (19)
N329—Zn47	2.061 (19)	I418—Zn49	2.503 (8)
N332—C396	1.32 (3)	Zn49—I417	2.543 (8)
N332—C398	1.36 (3)	Zn49—N336	2.36 (3)
C307—C309	1.50 (2)	I410—Zn45	2.540 (11)
C325—C327	1.47 (2)	Zn45—I409	2.504 (11)
N319—C355	1.33 (2)	I408—Zn44	2.525 (17)
N319—C359	1.27 (3)	Zn44—I407	2.524 (17)
N319—Zn45	2.052 (18)	I404—Zn42	2.572 (10)
N319—Zn55	2.24 (5)	Zn42—I403	2.513 (11)
N327—C379	1.39 (2)	I414—Zn47	2.526 (15)
N327—C378	1.32 (2)	Zn47—I413	2.549 (15)
C360—C357	1.49 (2)	I402—Zn41	2.518 (14)
C324—C321	1.52 (2)	Zn41—I401	2.524 (14)
C342—C339	1.48 (2)	I416—Zn48	2.550 (10)
N301—C305	1.36 (2)	Zn48—I415	2.508 (10)
N301—C301	1.37 (3)	I406—Zn43	2.536 (9)
N301—Zn41	2.08 (2)	Zn43—I405	2.544 (7)
N301—Zn51	2.17 (5)	I312—Zn36	2.495 (8)
N335—C401	1.30 (3)	Zn36—I311	2.517 (8)
N335—C402	1.28 (3)	Zn36—I412	2.582 (7)
N335—Zn47^vii	1.88 (3)	Zn36—I411	2.582 (6)
C306—C303	1.44 (2)	I508—Zn54	2.51 (3)
C321—C320	1.33 (3)	I507—Zn54	2.52 (3)
C321—C322	1.34 (3)	I502—Zn51	2.34 (5)
C352—C344	1.45 (2)	I501—Zn51	2.56 (5)
C352—C353	1.39 (2)	C10A—H10A	0.9500
C352—C351	1.37 (2)	I503—Zn52	2.511 (19)
N331—C391	1.33 (2)	I504—Zn52	2.562 (18)
N331—C395	1.34 (3)	I509—Zn55	2.51 (7)
N331—Zn48	2.072 (19)	Zn55—I510	2.63 (7)
N331—C495	1.35 (3)	C494—H494	0.9500
C334—C326	1.43 (3)	C494—C495	1.40 (4)
C334—C335	1.38 (3)	C495—H495	0.9500
C334—C333	1.43 (3)	C1B—H1B	0.9500
N323—C372	1.37 (3)	C1B—C6B	1.385 (19)
N323—C368	1.27 (3)	C1B—C2B	1.387 (19)
N323—Zn36	2.059 (18)	C6B—H6B	0.9500
C390—H390	0.9500	C6B—C5B	1.384 (18)
C390—C389	1.32 (3)	C3B—H3B	0.9500
C327—C328	1.42 (3)	C3B—C4B	1.386 (19)
C327—C331	1.35 (2)	C3B—C2B	1.387 (19)
C316—C315	1.35 (2)	C5B—C4B	1.386 (19)
C316—C308	1.48 (2)	C5B—C13B	1.50 (2)
C316—C317	1.40 (2)	C4B—C7B	1.51 (7)
C349—H349	0.9500	C2B—H2B	0.9500
C349—C345	1.41 (2)	C7B—C12B	1.383 (18)
C349—C348	1.34 (2)	C7B—C8B	1.389 (19)
C393—C396	1.48 (2)	C12B—O3B	1.370 (18)
C393—C392	1.32 (3)	C12B—C11B	1.387 (18)
C393—C394	1.38 (3)	C10B—H10B	0.9500
C393—C494	1.42 (3)	C10B—C9B	1.384 (19)
C385—H385	0.9500	C10B—C11B	1.385 (19)
C385—C381	1.41 (2)	C13B—H13C	0.9900
C385—C384	1.32 (2)	C13B—H13D	0.9900
C314—H314	0.9500	C13B—O1B	1.42 (2)
C314—C315	1.36 (2)	O3B—C15B	1.43 (2)
C345—C346	1.44 (2)	C9B—H9B	0.9500
C354—H354	0.9500	C9B—C8B	1.383 (19)
C354—C353	1.38 (2)	O1B—H1BA	0.8400
C363—C361	1.48 (2)	C11B—H11B	0.9500
C363—C364	1.44 (3)	C802—H80A	0.9900
C363—C367	1.37 (3)	C802—H80B	0.9900
C381—C379	1.45 (2)	C802—C803	1.542 (13)
C381—C382	1.44 (3)	C802—C801	1.540 (13)
N324—C365	1.29 (3)	C803—H80C	0.9900
N324—C366	1.33 (3)	C803—H80D	0.9900
N324—Zn44^viii	1.99 (3)	C803—C804	1.540 (13)
N324—Zn54^viii	2.25 (2)	C804—H80E	0.9900
C339—C340	1.37 (2)	C804—H80F	0.9900
C339—C338	1.43 (2)	C804—C805	1.539 (13)
C384—H384	0.9500	C805—H80G	0.9900
C357—C356	1.34 (3)	C805—H80H	0.9900
C357—C358	1.35 (2)	C805—C806	1.537 (13)
C378—C375	1.48 (2)	C806—H80I	0.9900
C353—H353	0.9500	C806—H80J	0.9900
C375—C374	1.42 (3)	C806—C801	1.538 (13)
C375—C376	1.38 (2)	C801—H80K	0.9900
C370—C362	1.46 (3)	C801—H80L	0.9900
C370—C371	1.38 (3)	C15B—H15D	0.9800
C370—C369	1.43 (3)	C15B—H15E	0.9800
C397—C399	1.47 (3)	C15B—H15F	0.9800
C309—C313	1.37 (2)	C8B—O2B	1.37 (2)
C309—C310	1.42 (2)	O2B—C14B	1.43 (2)
C399—C400	1.44 (3)	C14B—H14D	0.9800
C399—C403	1.38 (3)	C14B—H14E	0.9800
C313—H313	0.9500	C14B—H14F	0.9800
C313—C312	1.41 (2)	C810—H81A	0.9900
C348—H348	0.9500	C810—H81B	0.9900
C328—H328	0.9500	C810—C811	1.536 (13)
C328—C329	1.41 (3)	C810—C809	1.531 (13)
C315—H315	0.9500	C811—H81C	0.9900
C373—H373	0.9500	C811—H81D	0.9900
C373—C374	1.36 (3)	C811—C812	1.535 (13)
C388—C380	1.48 (2)	C812—H81E	0.9900
C388—C389	1.42 (3)	C812—H81F	0.9900
C388—C387	1.41 (2)	C812—C807	1.533 (13)
C391—H391	0.9500	C807—H80M	0.9900
C391—C392	1.38 (3)	C807—H80N	0.9900
C392—H392	0.9500	C807—C808	1.531 (13)
C364—H364	0.9500	C808—H80O	0.9900
C364—C365	1.42 (2)	C808—H80P	0.9900
C331—H331	0.9500	C808—C809	1.530 (13)
C331—C330	1.46 (3)	C809—H80Q	0.9900
C320—H320	0.9500	C809—H80R	0.9900
C320—C319	1.41 (3)	C814—H81G	0.9900
C355—H355	0.9500	C814—H81H	0.9900
C355—C356	1.39 (3)	C814—C813	1.539 (14)
C319—H319	0.9500	C814—C815	1.537 (13)
C312—H312	0.9500	C813—H81I	0.9900
C305—H305	0.9500	C813—H81J	0.9900
C305—C304	1.34 (2)	C813—C818	1.540 (13)
C340—H340	0.9500	C818—H81K	0.9900
C340—C341	1.41 (2)	C818—H81L	0.9900
C317—H317	0.9500	C818—C817	1.539 (13)
C317—C318	1.43 (2)	C817—H81M	0.9900
C310—H310	0.9500	C817—H81N	0.9900
C310—C311	1.34 (3)	C817—C816	1.537 (14)
C406—C398	1.45 (3)	C816—H81O	0.9900
C406—C405	1.34 (5)	C816—H81P	0.9900
C406—C407	1.39 (4)	C816—C815	1.539 (14)
C341—H341	0.9500	C815—H81Q	0.9900
C351—H351	0.9500	C815—H81R	0.9900
C351—C350	1.41 (2)
I309—Zn35—I310	124.2 (5)	C357—C356—C355	118.4 (17)
N318—Zn35—I310	110.3 (6)	C357—C356—H356	120.8
N318—Zn35—I309	107.6 (6)	C355—C356—H356	120.8
N318—Zn35—N319	101.3 (6)	N312—C336—H336	118.7
N319—Zn35—I310	102.9 (6)	C335—C336—N312	123 (2)
N319—Zn35—I309	108.1 (6)	C335—C336—H336	118.7
I316—Zn38—I315	122.8 (4)	N329—C383—H383	116.5
N330—Zn38—I315	105.2 (6)	C382—C383—N329	127.0 (19)
N330—Zn38—I316	112.0 (6)	C382—C383—H383	116.5
N331—Zn38—I315	105.3 (7)	C375—C374—H374	119.5
N331—Zn38—I316	108.1 (6)	C373—C374—C375	120.9 (18)
N331—Zn38—N330	101.2 (7)	C373—C374—H374	119.5
I305—Zn33—I306	121.4 (4)	N330—C386—C387	126.8 (15)
N313—Zn33—I306	111.8 (5)	N330—C386—H386	116.6
N313—Zn33—I305	104.6 (5)	C387—C386—H386	116.6
N312—Zn33—I306	107.6 (6)	N334—C398—N332	126 (2)
N312—Zn33—I305	108.0 (6)	N334—C398—C406	119 (2)
N312—Zn33—N313	101.7 (7)	N332—C398—C406	115 (2)
I302—Zn31—I301	124.9 (5)	C305—C304—C303	120 (2)
N311^i—Zn31—I301	110.0 (7)	C305—C304—H304	119.9
N311^i—Zn31—I302	108.0 (7)	C303—C304—H304	119.9
N311^i—Zn31—N301	101.0 (8)	C381—C382—H382	121.1
N301—Zn31—I301	102.5 (7)	C383—C382—C381	117.7 (18)
N301—Zn31—I302	107.7 (8)	C383—C382—H382	121.1
I303—Zn32—I304	126.5 (6)	N335—C402—H402	116.8
N306—Zn32—I304	109.8 (7)	N335—C402—C403	126 (2)
N306—Zn32—I303	106.5 (7)	C403—C402—H402	116.8
N306—Zn32—N307	104.3 (7)	C370—C371—H371	119.8
N307—Zn32—I304	103.2 (7)	C372—C371—C370	120.4 (19)
N307—Zn32—I303	104.3 (7)	C372—C371—H371	119.8
I314—Zn37—I313	127.3 (4)	C399—C403—C402	116 (2)
N329—Zn37—I313	105.2 (7)	C399—C403—H403	122.0
N329—Zn37—I314	109.1 (6)	C402—C403—H403	122.0
N329—Zn37—N335^ii	95.3 (7)	N324—C365—C364	121 (2)
N335^ii—Zn37—I313	109.4 (6)	N324—C365—H365	119.7
N335^ii—Zn37—I314	105.9 (7)	C364—C365—H365	119.7
I308—Zn34—I307	128.5 (3)	C406—C405—H405	118.1
N317—Zn34—I307	106.8 (6)	C406—C405—C404	124 (3)
N317—Zn34—I308	107.3 (5)	C404—C405—H405	118.1
N317—Zn34—N324^iii	95.4 (6)	N306—C318—C317	125.4 (16)
N324^iii—Zn34—I307	110.7 (7)	N306—C318—H318	117.3
N324^iii—Zn34—I308	103.3 (7)	C317—C318—H318	117.3
I318—Zn39—I317	119.92 (16)	C375—C376—H376	120.8
N305^iv—Zn39—I318	112.1 (5)	C375—C376—C377	118 (2)
N305^iv—Zn39—I317	102.8 (7)	C377—C376—H376	120.8
N336—Zn39—I318	112.2 (9)	C8A—O2A—C14A	116 (2)
N336—Zn39—N305^iv	104.3 (8)	N323—C372—H372	118.9
N336—Zn39—I317	103.9 (8)	C371—C372—N323	122 (2)
C343—N316—C344	118.1 (13)	C371—C372—H372	118.9
C308—N304—C307	117.7 (13)	C357—C358—H358	120.6
C354—N318—Zn35	123.3 (12)	C357—C358—C359	119 (2)
C354—N318—C350	114.2 (13)	C359—C358—H358	120.6
C354—N318—Zn45	125.6 (12)	N307—C323—H323	119.2
C354—N318—Zn55	135.2 (19)	N307—C323—C322	122 (2)
C350—N318—Zn35	122.5 (11)	C322—C323—H323	119.2
C350—N318—Zn45	120.1 (11)	C321—C322—C323	122 (2)
C350—N318—Zn55	108.6 (19)	C321—C322—H322	119.0
C325—N310—C326	115.5 (14)	C323—C322—H322	119.0
C390—N330—Zn38	121.6 (12)	C370—C369—H369	119.9
C390—N330—Zn48	126.5 (12)	C368—C369—C370	120 (2)
C386—N330—Zn38	123.8 (12)	C368—C369—H369	119.9
C386—N330—C390	114.4 (15)	C4A—C3A—H3A	119.3
C386—N330—Zn48	119.0 (12)	C4A—C3A—C2A	121 (3)
C306—N302—C308	116.8 (14)	C2A—C3A—H3A	119.3
C379—N328—C380	117.5 (15)	C363—C367—H367	123.6
C341—N313—Zn33	118.6 (11)	C363—C367—C366	113 (2)
C341—N313—C337	121.9 (16)	C366—C367—H367	123.6
C341—N313—Zn43	123.9 (11)	N325—C377—C376	122.6 (19)
C337—N313—Zn33	119.3 (13)	N325—C377—H377	118.7
C337—N313—Zn43	113.9 (12)	C376—C377—H377	118.7
C332—N312—Zn33	123.5 (15)	N324—C366—C367	125 (2)
C332—N312—C336	116.0 (18)	N324—C366—H366	117.4
C332—N312—Zn43	118.3 (14)	C367—C366—H366	117.4
C336—N312—Zn33	120.4 (14)	N319—C359—C358	123.9 (18)
C336—N312—Zn43	125.4 (14)	N319—C359—H359	118.0
C397—N334—C398	114.4 (18)	C358—C359—H359	118.0
C342—N315—C343	115.0 (12)	C13A—O1A—H1A	109.5
C360—N320—C362	114.9 (15)	C8A—C7A—C4A	121 (2)
C324—N308—C326	115.9 (15)	C8A—C7A—C12A	118.3 (19)
C380—N326—C378	113.9 (14)	C12A—C7A—C4A	121 (2)
C348—N317—Zn34	125.9 (11)	N323—C368—C369	126 (2)
C348—N317—C347	115.3 (14)	N323—C368—H368	117.1
C348—N317—Zn44	126.4 (14)	C369—C368—H368	117.1
C348—N317—Zn54	115.4 (13)	C393—C394—H394	121.5
C347—N317—Zn34	115.6 (11)	C393—C394—C395	117 (2)
C347—N317—Zn44	118.0 (13)	C395—C394—H394	121.5
C347—N317—Zn54	127.4 (12)	C3A—C4A—C7A	118 (2)
C396—N333—C397	110.5 (18)	C3A—C4A—C5A	120 (2)
Zn31^v—N311—Zn41^v	2.4 (6)	C5A—C4A—C7A	122 (2)
Zn31^v—N311—Zn51^v	25.1 (11)	C405—C404—H404	120.5
C330—N311—Zn31^v	116.7 (14)	N336—C404—C405	119 (3)
C330—N311—C329	122.0 (16)	N336—C404—H404	120.5
C330—N311—Zn41^v	119.1 (14)	C407—C408—H408	118.6
C330—N311—Zn51^v	91.7 (16)	N336—C408—H408	118.6
C329—N311—Zn31^v	121.3 (14)	N336—C408—C407	123 (3)
C329—N311—Zn41^v	118.9 (14)	C3A—C2A—H2A	121.0
C329—N311—Zn51^v	146.3 (18)	C3A—C2A—C1A	118 (3)
Zn41^v—N311—Zn51^v	27.4 (11)	C1A—C2A—H2A	121.0
C314—N306—Zn32	123.8 (12)	C406—C407—H407	119.5
C314—N306—C318	114.5 (15)	C408—C407—C406	121 (3)
C314—N306—Zn42	127.9 (12)	C408—C407—H407	119.5
C314—N306—Zn52	136.4 (14)	C4A—C5A—C6A	120 (2)
C318—N306—Zn32	121.5 (12)	C4A—C5A—C13A	119 (2)
C318—N306—Zn42	117.6 (12)	C6A—C5A—C13A	121 (2)
C318—N306—Zn52	106.5 (14)	N331—C395—C394	122 (2)
C361—N322—C362	113.8 (16)	N331—C395—H395	118.9
N316—C343—N315	122.8 (13)	C394—C395—H395	118.9
N316—C343—C345	119.7 (12)	O2A—C8A—C7A	115.6 (19)
N315—C343—C345	117.5 (12)	O2A—C8A—C9A	124 (2)
C307—N303—C306	114.4 (12)	C9A—C8A—C7A	120.1 (18)
C324—N309—C325	110.4 (15)	O3A—C12A—C7A	115.2 (19)
C312—N305—Zn39^vi	112.1 (15)	O3A—C12A—C11A	123 (2)
C312—N305—Zn49^vi	136.7 (15)	C11A—C12A—C7A	121.6 (18)
C311—N305—Zn39^vi	127.1 (15)	C2A—C1A—H1AA	119.3
C311—N305—C312	119.9 (18)	C6A—C1A—C2A	121 (3)
C311—N305—Zn49^vi	103.4 (14)	C6A—C1A—H1AA	119.3
C342—N314—C344	116.6 (14)	C12A—C11A—H11A	120.1
C319—N307—Zn32	127.3 (16)	C10A—C11A—C12A	119.8 (16)
C319—N307—C323	117.3 (19)	C10A—C11A—H11A	120.1
C319—N307—Zn42	121.3 (16)	C5A—C6A—C1A	119 (2)
C319—N307—Zn52	104.6 (17)	C5A—C6A—H6A	120.5
C323—N307—Zn32	115.4 (15)	C1A—C6A—H6A	120.5
C323—N307—Zn42	121.3 (15)	O3A—C15A—H15A	109.5
C323—N307—Zn52	137.8 (16)	O3A—C15A—H15B	109.5
C360—N321—C361	110.5 (16)	O3A—C15A—H15C	109.5
C373—N325—Zn36	118.0 (15)	H15A—C15A—H15B	109.5
C377—N325—C373	119.5 (17)	H15A—C15A—H15C	109.5
C377—N325—Zn36	122.3 (12)	H15B—C15A—H15C	109.5
C384—N329—Zn37	123.8 (12)	O1A—C13A—C5A	113 (2)
C384—N329—Zn47	128.2 (13)	O1A—C13A—H13A	109.1
C383—N329—Zn37	120.3 (12)	O1A—C13A—H13B	109.1
C383—N329—C384	113.4 (15)	C5A—C13A—H13A	109.1
C383—N329—Zn47	118.3 (13)	C5A—C13A—H13B	109.1
C396—N332—C398	114.8 (18)	H13A—C13A—H13B	107.8
N304—C307—N303	125.1 (13)	O2A—C14A—H14A	109.5
N304—C307—C309	118.7 (12)	O2A—C14A—H14B	109.5
N303—C307—C309	116.2 (12)	O2A—C14A—H14C	109.5
N310—C325—N309	127.0 (14)	H14A—C14A—H14B	109.5
N310—C325—C327	118.7 (15)	H14A—C14A—H14C	109.5
N309—C325—C327	114.2 (15)	H14B—C14A—H14C	109.5
C355—N319—Zn35	124.7 (15)	C8A—C9A—H9A	119.2
C355—N319—Zn45	122.5 (15)	C8A—C9A—C10A	121.5 (16)
C355—N319—Zn55	106 (2)	C10A—C9A—H9A	119.2
C359—N319—Zn35	118.0 (12)	N305^iv—Zn49—I418	104.4 (6)
C359—N319—C355	117.2 (17)	N305^iv—Zn49—I417	116.6 (7)
C359—N319—Zn45	120.3 (12)	N305^iv—Zn49—N336	94.0 (8)
C359—N319—Zn55	136.5 (18)	I418—Zn49—I417	120.7 (3)
C378—N327—C379	113.8 (16)	N336—Zn49—I418	91.2 (7)
N320—C360—N321	127.4 (16)	N336—Zn49—I417	124.4 (7)
N320—C360—C357	118.9 (14)	C404—N336—Zn39	123 (2)
N321—C360—C357	113.7 (17)	C404—N336—C408	119 (3)
N308—C324—N309	128.0 (15)	C404—N336—Zn49	101 (2)
N308—C324—C321	117.6 (14)	C408—N336—Zn39	119 (2)
N309—C324—C321	114.3 (16)	C408—N336—Zn49	139.2 (19)
N315—C342—C339	115.5 (13)	N318—Zn45—N319	102.1 (7)
N314—C342—N315	124.9 (13)	N318—Zn45—I410	101.4 (6)
N314—C342—C339	119.6 (14)	N318—Zn45—I409	108.2 (7)
C305—N301—Zn31	124.6 (15)	N319—Zn45—I410	106.9 (7)
C305—N301—C301	115.6 (16)	N319—Zn45—I409	109.0 (7)
C305—N301—Zn41	121.0 (16)	I409—Zn45—I410	126.5 (7)
C305—N301—Zn51	108 (2)	N317—Zn44—I408	106.2 (10)
C301—N301—Zn31	119.1 (14)	N317—Zn44—I407	101.4 (9)
C301—N301—Zn41	121.5 (16)	N324^iii—Zn44—N317	100.4 (12)
C301—N301—Zn51	135.0 (16)	N324^iii—Zn44—I408	114.8 (12)
C401—N335—Zn37^vii	125.4 (18)	N324^iii—Zn44—I407	103.8 (12)
C401—N335—Zn47^vii	135 (2)	I407—Zn44—I408	126.5 (12)
C402—N335—Zn37^vii	119.8 (15)	N306—Zn42—N307	101.1 (6)
C402—N335—C401	115 (2)	N306—Zn42—I404	104.6 (6)
C402—N335—Zn47^vii	110.0 (15)	N306—Zn42—I403	108.2 (7)
N302—C306—N303	122.7 (13)	N307—Zn42—I404	106.3 (7)
N302—C306—C303	117.8 (16)	N307—Zn42—I403	111.1 (7)
N303—C306—C303	119.3 (15)	I403—Zn42—I404	123.2 (5)
C320—C321—C324	121.3 (16)	N329—Zn47—I414	110.6 (9)
C320—C321—C322	117.1 (18)	N329—Zn47—I413	100.1 (8)
C322—C321—C324	121.6 (19)	N335^ii—Zn47—N329	103.5 (11)
C353—C352—C344	119.8 (14)	N335^ii—Zn47—I414	111.6 (10)
C351—C352—C344	120.0 (16)	N335^ii—Zn47—I413	98.0 (10)
C351—C352—C353	120.1 (15)	I414—Zn47—I413	129.7 (9)
C391—N331—Zn38	126.2 (15)	N311^i—Zn41—I402	106.3 (10)
C391—N331—C395	115.5 (18)	N311^i—Zn41—I401	109.0 (10)
C391—N331—Zn48	119.1 (15)	N301—Zn41—N311^i	94.5 (11)
C391—N331—C495	107 (2)	N301—Zn41—I402	103.9 (9)
C395—N331—Zn38	117.1 (13)	N301—Zn41—I401	108.8 (10)
C495—N331—Zn48	117.4 (17)	I402—Zn41—I401	128.9 (11)
C335—C334—C326	121.3 (16)	N330—Zn48—N331	100.4 (8)
C335—C334—C333	115.2 (19)	N330—Zn48—I416	99.3 (8)
C333—C334—C326	123.5 (16)	N330—Zn48—I415	110.8 (7)
C372—N323—Zn36	122.3 (15)	N331—Zn48—I416	102.9 (7)
C368—N323—C372	117 (2)	N331—Zn48—I415	112.3 (7)
C368—N323—Zn36	121.1 (15)	I415—Zn48—I416	127.3 (5)
N330—C390—H390	116.9	N313—Zn43—I406	110.8 (5)
C389—C390—N330	126.1 (18)	N313—Zn43—I405	106.2 (5)
C389—C390—H390	116.9	N312—Zn43—N313	102.3 (7)
C328—C327—C325	120.7 (15)	N312—Zn43—I406	103.0 (6)
C331—C327—C325	118.9 (17)	N312—Zn43—I405	110.9 (6)
C331—C327—C328	120.4 (15)	I406—Zn43—I405	122.0 (4)
C315—C316—C308	122.4 (15)	N325—Zn36—I312	115.3 (5)
C315—C316—C317	119.8 (16)	N325—Zn36—I311	110.1 (5)
C317—C316—C308	117.6 (14)	N325—Zn36—I412	107.6 (5)
C345—C349—H349	120.5	N325—Zn36—I411	102.4 (5)
C348—C349—H349	120.5	N323—Zn36—N325	103.4 (7)
C348—C349—C345	119.0 (13)	N323—Zn36—I312	105.0 (5)
C392—C393—C396	122.5 (17)	N323—Zn36—I311	104.8 (6)
C392—C393—C394	117.0 (18)	N323—Zn36—I412	106.9 (5)
C392—C393—C494	112 (2)	N323—Zn36—I411	110.5 (5)
C394—C393—C396	117.2 (19)	I312—Zn36—I311	116.6 (3)
C494—C393—C396	118 (2)	I411—Zn36—I412	124.1 (3)
C381—C385—H385	120.6	N317—Zn54—N324^iii	93.3 (9)
C384—C385—H385	120.6	N317—Zn54—I508	116.5 (10)
C384—C385—C381	118.9 (16)	N317—Zn54—I507	97.1 (12)
N306—C314—H314	116.9	N324^iii—Zn54—I508	127.6 (11)
N306—C314—C315	126.2 (17)	N324^iii—Zn54—I507	87.3 (10)
C315—C314—H314	116.9	I508—Zn54—I507	126.4 (9)
C343—C345—C346	120.3 (13)	N311^i—Zn51—I502	123.1 (19)
C349—C345—C343	122.9 (12)	N311^i—Zn51—I501	85.8 (15)
C349—C345—C346	116.7 (14)	N301—Zn51—N311^i	89.8 (17)
N333—C396—C393	115.7 (18)	N301—Zn51—I502	142 (2)
N332—C396—N333	124.9 (17)	N301—Zn51—I501	83.8 (16)
N332—C396—C393	119.4 (17)	I502—Zn51—I501	114.2 (19)
N318—C354—H354	117.3	C11A—C10A—C9A	118.6 (16)
N318—C354—C353	125.4 (16)	C11A—C10A—H10A	120.7
C353—C354—H354	117.3	C9A—C10A—H10A	120.7
N310—C326—C334	119.2 (15)	N306—Zn52—N307	84.5 (15)
N308—C326—N310	122.8 (18)	N306—Zn52—I503	118.6 (14)
N308—C326—C334	117.8 (14)	N306—Zn52—I504	91.8 (12)
C364—C363—C361	120.2 (17)	N307—Zn52—I503	122.6 (14)
C367—C363—C361	118 (2)	N307—Zn52—I504	99.8 (13)
C367—C363—C364	121.5 (17)	I503—Zn52—I504	128 (2)
C385—C381—C379	122.6 (16)	N318—Zn55—N319	90 (2)
C385—C381—C382	115.8 (15)	N318—Zn55—I509	119 (2)
C382—C381—C379	121.5 (15)	N318—Zn55—I510	91.3 (19)
Zn34^viii—N324—Zn54^viii	30.2 (7)	N319—Zn55—I509	126 (2)
C365—N324—Zn34^viii	117.9 (17)	N319—Zn55—I510	101 (2)
C365—N324—C366	120.8 (18)	I509—Zn55—I510	121 (3)
C365—N324—Zn44^viii	129.0 (19)	C393—C494—H494	120.7
C365—N324—Zn54^viii	148.0 (19)	C495—C494—C393	119 (3)
C366—N324—Zn34^viii	121.3 (16)	C495—C494—H494	120.7
C366—N324—Zn44^viii	110.2 (17)	N331—C495—C494	118 (3)
C366—N324—Zn54^viii	91.1 (16)	N331—C495—H495	120.8
C340—C339—C342	123.7 (15)	C494—C495—H495	120.8
C340—C339—C338	115.9 (15)	C6B—C1B—H1B	119.7
C338—C339—C342	120.4 (14)	C6B—C1B—C2B	120.7 (18)
N329—C384—H384	116.8	C2B—C1B—H1B	119.7
C385—C384—N329	126.4 (16)	C1B—C6B—H6B	120.4
C385—C384—H384	116.8	C5B—C6B—C1B	119.3 (18)
N322—C361—N321	127.9 (15)	C5B—C6B—H6B	120.4
N322—C361—C363	117.5 (17)	C4B—C3B—H3B	119.9
N321—C361—C363	114.6 (18)	C4B—C3B—C2B	120.2 (18)
C356—C357—C360	122.9 (14)	C2B—C3B—H3B	119.9
C356—C357—C358	118.6 (18)	C6B—C5B—C4B	120.6 (17)
C358—C357—C360	118.5 (18)	C6B—C5B—C13B	120 (3)
N328—C379—N327	122.6 (15)	C4B—C5B—C13B	119 (3)
N328—C379—C381	121.1 (16)	C3B—C4B—C7B	120 (2)
N327—C379—C381	116.2 (16)	C5B—C4B—C3B	119.7 (18)
N326—C378—C375	118.6 (13)	C5B—C4B—C7B	120 (2)
N327—C378—N326	127.1 (16)	C1B—C2B—H2B	120.2
N327—C378—C375	114.1 (15)	C3B—C2B—C1B	119.5 (18)
N316—C344—C352	117.9 (14)	C3B—C2B—H2B	120.2
N314—C344—N316	121.9 (14)	C12B—C7B—C4B	121 (2)
N314—C344—C352	120.1 (14)	C12B—C7B—C8B	119 (2)
C352—C353—H353	120.8	C8B—C7B—C4B	119 (2)
C354—C353—C352	118.4 (14)	C7B—C12B—C11B	121 (2)
C354—C353—H353	120.8	O3B—C12B—C7B	119 (3)
C374—C375—C378	118.9 (14)	O3B—C12B—C11B	120 (3)
C376—C375—C378	124.5 (17)	C9B—C10B—H10B	120.1
C376—C375—C374	116.3 (18)	C9B—C10B—C11B	120 (3)
C371—C370—C362	121.5 (17)	C11B—C10B—H10B	120.1
C371—C370—C369	114 (2)	C5B—C13B—H13C	109.5
C369—C370—C362	124.1 (18)	C5B—C13B—H13D	109.5
N334—C397—N333	129 (2)	H13C—C13B—H13D	108.1
N334—C397—C399	117.3 (18)	O1B—C13B—C5B	111 (3)
N333—C397—C399	114 (2)	O1B—C13B—H13C	109.5
C313—C309—C307	120.8 (14)	O1B—C13B—H13D	109.5
C313—C309—C310	118.6 (15)	C12B—O3B—C15B	118 (6)
C310—C309—C307	120.6 (13)	C10B—C9B—H9B	119.7
C400—C399—C397	122.8 (17)	C8B—C9B—C10B	121 (2)
C403—C399—C397	120 (2)	C8B—C9B—H9B	119.7
C403—C399—C400	117.3 (19)	C13B—O1B—H1BA	109.5
N320—C362—N322	124.9 (19)	C12B—C11B—H11B	120.2
N320—C362—C370	117.9 (15)	C10B—C11B—C12B	120 (2)
N322—C362—C370	116.9 (17)	C10B—C11B—H11B	120.2
C309—C313—H313	120.8	H80A—C802—H80B	108.1
C309—C313—C312	118.4 (17)	C803—C802—H80A	109.6
C312—C313—H313	120.8	C803—C802—H80B	109.6
N317—C348—C349	126.2 (15)	C801—C802—H80A	109.6
N317—C348—H348	116.9	C801—C802—H80B	109.6
C349—C348—H348	116.9	C801—C802—C803	110 (2)
C327—C328—H328	120.3	C802—C803—H80C	109.4
C329—C328—C327	119.3 (18)	C802—C803—H80D	109.4
C329—C328—H328	120.3	H80C—C803—H80D	108.0
C316—C315—C314	119.4 (17)	C804—C803—C802	111.1 (19)
C316—C315—H315	120.3	C804—C803—H80C	109.4
C314—C315—H315	120.3	C804—C803—H80D	109.4
N304—C308—N302	122.7 (14)	C803—C804—H80E	109.5
N304—C308—C316	120.9 (13)	C803—C804—H80F	109.5
N302—C308—C316	116.4 (14)	H80E—C804—H80F	108.1
N325—C373—H373	119.3	C805—C804—C803	110.9 (19)
N325—C373—C374	121 (2)	C805—C804—H80E	109.5
C374—C373—H373	119.3	C805—C804—H80F	109.5
C389—C388—C380	121.1 (15)	C804—C805—H80G	109.3
C387—C388—C380	120.2 (16)	C804—C805—H80H	109.3
C387—C388—C389	118.7 (17)	H80G—C805—H80H	108.0
N328—C380—C388	117.7 (14)	C806—C805—C804	111.6 (19)
N326—C380—N328	124.5 (15)	C806—C805—H80G	109.3
N326—C380—C388	117.7 (14)	C806—C805—H80H	109.3
N331—C391—H391	118.7	C805—C806—H80I	109.3
N331—C391—C392	122.6 (19)	C805—C806—H80J	109.3
C392—C391—H391	118.7	C805—C806—C801	111.8 (19)
C393—C392—C391	119.5 (18)	H80I—C806—H80J	107.9
C393—C392—H392	120.3	C801—C806—H80I	109.3
C391—C392—H392	120.3	C801—C806—H80J	109.3
C363—C364—H364	120.5	C802—C801—H80K	109.4
C365—C364—C363	119 (2)	C802—C801—H80L	109.4
C365—C364—H364	120.5	C806—C801—C802	111.2 (19)
C327—C331—H331	121.5	C806—C801—H80K	109.4
C327—C331—C330	116.9 (19)	C806—C801—H80L	109.4
C330—C331—H331	121.5	H80K—C801—H80L	108.0
C321—C320—H320	120.8	O3B—C15B—H15D	109.5
C321—C320—C319	118.4 (19)	O3B—C15B—H15E	109.5
C319—C320—H320	120.8	O3B—C15B—H15F	109.5
N319—C355—H355	118.6	H15D—C15B—H15E	109.5
N319—C355—C356	123 (2)	H15D—C15B—H15F	109.5
C356—C355—H355	118.6	H15E—C15B—H15F	109.5
N307—C319—C320	123 (2)	C9B—C8B—C7B	120 (2)
N307—C319—H319	118.3	O2B—C8B—C7B	113 (4)
C320—C319—H319	118.3	O2B—C8B—C9B	127 (4)
N305—C312—C313	120.7 (19)	C8B—O2B—C14B	119 (9)
N305—C312—H312	119.6	O2B—C14B—H14D	109.5
C313—C312—H312	119.6	O2B—C14B—H14E	109.5
N301—C305—H305	118.1	O2B—C14B—H14F	109.5
C304—C305—N301	124 (2)	H14D—C14B—H14E	109.5
C304—C305—H305	118.1	H14D—C14B—H14F	109.5
C339—C340—H340	120.7	H14E—C14B—H14F	109.5
C339—C340—C341	118.5 (17)	H81A—C810—H81B	107.9
C341—C340—H340	120.7	C811—C810—H81A	109.2
C316—C317—H317	122.9	C811—C810—H81B	109.2
C316—C317—C318	114.1 (16)	C809—C810—H81A	109.2
C318—C317—H317	122.9	C809—C810—H81B	109.2
C309—C310—H310	122.3	C809—C810—C811	112 (2)
C311—C310—C309	115.3 (17)	C810—C811—H81C	109.5
C311—C310—H310	122.3	C810—C811—H81D	109.5
C405—C406—C398	124 (3)	H81C—C811—H81D	108.0
C405—C406—C407	115 (3)	C812—C811—C810	110.9 (18)
C407—C406—C398	121 (3)	C812—C811—H81C	109.5
N313—C341—C340	122.1 (16)	C812—C811—H81D	109.5
N313—C341—H341	119.0	C811—C812—H81E	109.3
C340—C341—H341	119.0	C811—C812—H81F	109.3
C352—C351—H351	122.1	H81E—C812—H81F	108.0
C352—C351—C350	115.7 (17)	C807—C812—C811	111.6 (18)
C350—C351—H351	122.1	C807—C812—H81E	109.3
C339—C338—H338	118.9	C807—C812—H81F	109.3
C337—C338—C339	122.2 (17)	C812—C807—H80M	109.1
C337—C338—H338	118.9	C812—C807—H80N	109.1
C390—C389—C388	118.0 (16)	H80M—C807—H80N	107.9
C390—C389—H389	121.0	C808—C807—C812	112.4 (19)
C388—C389—H389	121.0	C808—C807—H80M	109.1
N312—C332—H332	116.6	C808—C807—H80N	109.1
N312—C332—C333	127 (2)	C807—C808—H80O	109.0
C333—C332—H332	116.6	C807—C808—H80P	109.0
N301—C301—H301	118.1	H80O—C808—H80P	107.8
C302—C301—N301	124 (2)	C809—C808—C807	112.9 (19)
C302—C301—H301	118.1	C809—C808—H80O	109.0
N335—C401—H401	116.2	C809—C808—H80P	109.0
N335—C401—C400	128 (2)	C810—C809—H80Q	109.0
C400—C401—H401	116.2	C810—C809—H80R	109.0
N311—C330—C331	121.9 (18)	C808—C809—C810	112.9 (18)
N311—C330—H330	119.0	C808—C809—H80Q	109.0
C331—C330—H330	119.0	C808—C809—H80R	109.0
C301—C302—H302	120.3	H80Q—C809—H80R	107.8
C301—C302—C303	119 (2)	H81G—C814—H81H	108.0
C303—C302—H302	120.3	C813—C814—H81G	109.3
N317—C347—H347	118.3	C813—C814—H81H	109.3
C346—C347—N317	123.5 (17)	C815—C814—H81G	109.3
C346—C347—H347	118.3	C815—C814—H81H	109.3
C399—C400—H400	121.6	C815—C814—C813	112 (2)
C401—C400—C399	117 (2)	C814—C813—H81I	109.5
C401—C400—H400	121.6	C814—C813—H81J	109.5
C345—C346—H346	120.8	C814—C813—C818	111 (2)
C347—C346—C345	118.4 (16)	H81I—C813—H81J	108.1
C347—C346—H346	120.8	C818—C813—H81I	109.5
C388—C387—H387	122.3	C818—C813—H81J	109.5
C386—C387—C388	115.4 (17)	C813—C818—H81K	109.4
C386—C387—H387	122.3	C813—C818—H81L	109.4
N313—C337—C338	118.7 (19)	H81K—C818—H81L	108.0
N313—C337—H337	120.6	C817—C818—C813	111 (2)
C338—C337—H337	120.6	C817—C818—H81K	109.4
C334—C335—H335	119.8	C817—C818—H81L	109.4
C336—C335—C334	120.3 (19)	C818—C817—H81M	109.4
C336—C335—H335	119.8	C818—C817—H81N	109.4
N318—C350—C351	125.9 (15)	H81M—C817—H81N	108.0
N318—C350—H350	117.0	C816—C817—C818	111 (2)
C351—C350—H350	117.0	C816—C817—H81M	109.4
C334—C333—H333	120.6	C816—C817—H81N	109.4
C332—C333—C334	119 (2)	C817—C816—H81O	109.4
C332—C333—H333	120.6	C817—C816—H81P	109.4
N305—C311—C310	126.5 (19)	C817—C816—C815	111 (2)
N305—C311—H311	116.7	H81O—C816—H81P	108.0
C310—C311—H311	116.7	C815—C816—H81O	109.4
N311—C329—C328	119 (2)	C815—C816—H81P	109.4
N311—C329—H329	120.5	C814—C815—C816	111 (2)
C328—C329—H329	120.5	C814—C815—H81Q	109.4
C306—C303—C302	120.8 (18)	C814—C815—H81R	109.4
C304—C303—C306	123.0 (17)	C816—C815—H81Q	109.4
C304—C303—C302	116.1 (16)	C816—C815—H81R	109.4
C12A—O3A—C15A	117 (3)	H81Q—C815—H81R	108.0
Zn35—N318—C354—C353	176.5 (17)	C355—N319—C359—C358	−5 (5)
Zn35—N318—C350—C351	−175 (2)	C319—N307—C323—C322	0 (5)
Zn35—N319—C355—C356	176.6 (16)	C312—N305—C311—C310	−8 (5)
Zn35—N319—C359—C358	178 (3)	C305—N301—C301—C302	11 (4)
Zn38—N330—C390—C389	177.9 (19)	C340—C339—C338—C337	5 (3)
Zn38—N330—C386—C387	−175 (2)	C317—C316—C315—C314	1 (3)
Zn38—N331—C391—C392	−178.0 (15)	C317—C316—C308—N304	5 (3)
Zn38—N331—C395—C394	179 (2)	C317—C316—C308—N302	−176.2 (18)
Zn33—N313—C341—C340	174.0 (16)	C310—C309—C313—C312	−7 (3)
Zn33—N313—C337—C338	−178.5 (18)	C406—C405—C404—N336	0 (5)
Zn33—N312—C332—C333	−176 (3)	C341—N313—C337—C338	−4 (4)
Zn33—N312—C336—C335	179 (2)	C351—C352—C344—N316	178.3 (17)
Zn31^v—N311—C330—C331	174.5 (15)	C351—C352—C344—N314	2 (3)
Zn31^v—N311—C329—C328	−173.9 (13)	C351—C352—C353—C354	1 (3)
Zn31—N301—C305—C304	−174.0 (19)	C338—C339—C340—C341	−9 (3)
Zn31—N301—C301—C302	−178 (2)	C389—C388—C380—N328	1 (3)
Zn32—N306—C314—C315	177.3 (17)	C389—C388—C380—N326	−175 (2)
Zn32—N306—C318—C317	−175 (2)	C389—C388—C387—C386	−3 (3)
Zn32—N307—C319—C320	178.7 (14)	C332—N312—C336—C335	2 (4)
Zn32—N307—C323—C322	177 (3)	C301—N301—C305—C304	−4 (4)
Zn37—N329—C384—C385	−169.5 (18)	C301—C302—C303—C306	−175 (3)
Zn37—N329—C383—C382	171 (3)	C301—C302—C303—C304	5 (4)
Zn37^vii—N335—C401—C400	−168.3 (19)	C401—N335—C402—C403	−10 (4)
Zn37^vii—N335—C402—C403	172.1 (18)	C330—N311—C329—C328	7 (3)
Zn34—N317—C348—C349	−164.8 (17)	C302—C303—C304—C305	1 (4)
Zn34—N317—C347—C346	172 (3)	C347—N317—C348—C349	−6 (4)
Zn34^viii—N324—C365—C364	−173.3 (13)	C400—C399—C403—C402	2 (3)
Zn34^viii—N324—C366—C367	174.0 (19)	C387—C388—C380—N328	179 (2)
Zn39^vi—N305—C312—C313	172.0 (17)	C387—C388—C380—N326	3 (3)
Zn39^vi—N305—C311—C310	−176 (2)	C387—C388—C389—C390	6 (3)
N316—C343—C345—C349	6 (3)	C337—N313—C341—C340	0 (3)
N316—C343—C345—C346	−172.4 (18)	C335—C334—C326—N310	14 (3)
N304—C307—C309—C313	11 (3)	C335—C334—C326—N308	−162.7 (19)
N304—C307—C309—C310	−169.3 (19)	C335—C334—C333—C332	2 (4)
N318—C354—C353—C352	1 (3)	C350—N318—C354—C353	−4 (3)
N310—C325—C327—C328	168.4 (16)	C333—C334—C326—N310	−165 (2)
N310—C325—C327—C331	−11 (2)	C333—C334—C326—N308	19 (3)
N330—C390—C389—C388	−1 (4)	C333—C334—C335—C336	1 (4)
N302—C306—C303—C302	−177 (2)	C311—N305—C312—C313	2 (4)
N302—C306—C303—C304	3 (3)	C329—N311—C330—C331	−7 (3)
N312—C332—C333—C334	−3 (6)	O3A—C12A—C11A—C10A	−180 (3)
N334—C397—C399—C400	178.7 (17)	C356—C357—C358—C359	−5 (4)
N334—C397—C399—C403	−1 (3)	C336—N312—C332—C333	1 (5)
N315—C343—C345—C349	−177.5 (17)	C383—N329—C384—C385	−7 (4)
N315—C343—C345—C346	4 (3)	C374—C375—C376—C377	−10 (4)
N315—C342—C339—C340	−175 (2)	C386—N330—C390—C389	−5 (3)
N315—C342—C339—C338	5 (3)	C398—N334—C397—N333	8 (3)
N320—C360—C357—C356	159.8 (18)	C398—N334—C397—C399	−177.0 (17)
N320—C360—C357—C358	−22 (3)	C398—N332—C396—N333	−1 (3)
N308—C324—C321—C320	156.9 (17)	C398—N332—C396—C393	176.7 (17)
N308—C324—C321—C322	−26 (3)	C398—C406—C405—C404	−180 (2)
N326—C378—C375—C374	−171.9 (19)	C398—C406—C407—C408	179 (3)
N326—C378—C375—C376	1 (3)	C382—C381—C379—N328	−167 (2)
N317—C347—C346—C345	−12 (5)	C382—C381—C379—N327	11 (3)
N333—C397—C399—C400	−6 (2)	C402—N335—C401—C400	14 (4)
N333—C397—C399—C403	174.6 (17)	C371—C370—C362—N320	−164 (2)
N306—C314—C315—C316	2 (3)	C371—C370—C362—N322	10 (3)
C343—N316—C344—N314	−7 (3)	C371—C370—C369—C368	3 (5)
C343—N316—C344—C352	177.0 (16)	C403—C399—C400—C401	1 (3)
C343—N315—C342—N314	−9 (3)	C365—N324—C366—C367	−4 (4)
C343—N315—C342—C339	172.4 (16)	C405—C406—C398—N334	−160 (3)
C343—C345—C346—C347	−175 (2)	C405—C406—C398—N332	21 (4)
N303—C307—C309—C313	−168.7 (19)	C405—C406—C407—C408	0 (4)
N303—C307—C309—C310	11 (3)	C405—C404—N336—Zn39	180 (2)
N303—C306—C303—C302	−1 (3)	C405—C404—N336—C408	2 (4)
N303—C306—C303—C304	179 (2)	C405—C404—N336—Zn49	−169 (2)
N309—C325—C327—C328	−14 (2)	C318—N306—C314—C315	−7 (3)
N309—C325—C327—C331	166.8 (16)	C376—C375—C374—C373	6 (4)
N309—C324—C321—C320	−26 (2)	O2A—C8A—C9A—C10A	177 (3)
N309—C324—C321—C322	151 (2)	C372—N323—C368—C369	7 (5)
N314—C342—C339—C340	6 (3)	C358—C357—C356—C355	1 (3)
N314—C342—C339—C338	−173.4 (19)	C323—N307—C319—C320	−4 (3)
N307—C323—C322—C321	4 (5)	C322—C321—C320—C319	0 (3)
N321—C360—C357—C356	−19 (3)	C369—C370—C362—N320	19 (3)
N321—C360—C357—C358	159 (2)	C369—C370—C362—N322	−167 (2)
N325—C373—C374—C375	3 (4)	C369—C370—C371—C372	−3 (4)
N329—C383—C382—C381	−8 (5)	C3A—C4A—C5A—C6A	1 (5)
C307—N304—C308—N302	1 (3)	C3A—C4A—C5A—C13A	176 (3)
C307—N304—C308—C316	179.2 (17)	C3A—C2A—C1A—C6A	2 (4)
C307—N303—C306—N302	3 (3)	C367—C363—C361—N322	−13 (2)
C307—N303—C306—C303	−173.6 (18)	C367—C363—C361—N321	166.4 (17)
C307—C309—C313—C312	172.4 (19)	C367—C363—C364—C365	−1 (3)
C307—C309—C310—C311	−177 (2)	C377—N325—C373—C374	−7 (4)
C325—N310—C326—N308	−4 (2)	C366—N324—C365—C364	5 (3)
C325—N310—C326—C334	179.9 (15)	C359—N319—C355—C356	0 (3)
C325—N309—C324—N308	3 (2)	C7A—C4A—C5A—C6A	178 (3)
C325—N309—C324—C321	−173.6 (13)	C7A—C4A—C5A—C13A	−7 (5)
C325—C327—C328—C329	178.3 (16)	C7A—C8A—C9A—C10A	−1 (6)
C325—C327—C331—C330	−177.6 (16)	C7A—C12A—C11A—C10A	−2 (6)
N319—C355—C356—C357	2 (3)	C368—N323—C372—C371	−7 (5)
N327—C378—C375—C374	11 (3)	C394—C393—C396—N333	−166 (2)
N327—C378—C375—C376	−176 (2)	C394—C393—C396—N332	16 (3)
C360—N320—C362—N322	4 (3)	C394—C393—C392—C391	−23 (3)
C360—N320—C362—C370	177.7 (16)	C4A—C3A—C2A—C1A	−1 (4)
C360—N321—C361—N322	−7 (2)	C4A—C7A—C8A—O2A	1 (4)
C360—N321—C361—C363	172.8 (14)	C4A—C7A—C8A—C9A	179 (3)
C360—C357—C356—C355	178.9 (18)	C4A—C7A—C12A—O3A	0 (4)
C360—C357—C358—C359	177 (3)	C4A—C7A—C12A—C11A	−178 (3)
C324—N308—C326—N310	1 (2)	C4A—C5A—C6A—C1A	−1 (5)
C324—N308—C326—C334	177.0 (15)	C4A—C5A—C13A—O1A	−163 (3)
C324—N309—C325—N310	−7 (2)	C2A—C3A—C4A—C7A	−177 (2)
C324—N309—C325—C327	176.0 (14)	C2A—C3A—C4A—C5A	0 (5)
C324—C321—C320—C319	177.3 (16)	C2A—C1A—C6A—C5A	−1 (5)
C324—C321—C322—C323	179 (3)	C407—C406—C398—N334	21 (3)
C342—N315—C343—N316	4 (3)	C407—C406—C398—N332	−158 (2)
C342—N315—C343—C345	−173.0 (16)	C407—C406—C405—C404	−1 (5)
C342—N314—C344—N316	2 (3)	C407—C408—N336—Zn39	179 (3)
C342—N314—C344—C352	178.3 (17)	C407—C408—N336—C404	−3 (5)
C342—C339—C340—C341	171.5 (19)	C407—C408—N336—Zn49	163 (2)
C342—C339—C338—C337	−176 (2)	C395—N331—C391—C392	15 (3)
N301—C305—C304—C303	−2 (4)	C8A—C7A—C4A—C3A	−74 (4)
N301—C301—C302—C303	−12 (5)	C8A—C7A—C4A—C5A	109 (4)
N335—C401—C400—C399	−10 (4)	C8A—C7A—C12A—O3A	−179 (3)
N335—C402—C403—C399	3 (4)	C8A—C7A—C12A—C11A	3 (5)
C306—N302—C308—N304	−5 (3)	C8A—C9A—C10A—C11A	2 (6)
C306—N302—C308—C316	176.6 (16)	C12A—C7A—C4A—C3A	107 (4)
C306—N303—C307—N304	−8 (3)	C12A—C7A—C4A—C5A	−71 (4)
C306—N303—C307—C309	172.0 (16)	C12A—C7A—C8A—O2A	−179 (3)
C306—C303—C304—C305	−179 (2)	C12A—C7A—C8A—C9A	−1 (5)
C321—C320—C319—N307	4 (3)	C12A—C11A—C10A—C9A	−1 (6)
C352—C351—C350—N318	−4 (4)	C6A—C5A—C13A—O1A	12 (5)
N331—C391—C392—C393	3 (3)	C15A—O3A—C12A—C7A	−177 (3)
C334—C335—C336—N312	−3 (4)	C15A—O3A—C12A—C11A	1 (5)
C390—N330—C386—C387	9 (4)	C13A—C5A—C6A—C1A	−175 (3)
C327—C328—C329—N311	−3 (3)	C14A—O2A—C8A—C7A	−172 (3)
C327—C331—C330—N311	1 (3)	C14A—O2A—C8A—C9A	10 (5)
C316—C317—C318—N306	−6 (4)	Zn49^vi—N305—C312—C313	−176.4 (18)
C349—C345—C346—C347	7 (3)	Zn49^vi—N305—C311—C310	171 (3)
C393—C394—C395—N331	−7 (4)	N336—C408—C407—C406	2 (5)
C393—C494—C495—N331	−18 (7)	Zn45—N318—C354—C353	174.9 (17)
C385—C381—C379—N328	9 (3)	Zn45—N318—C350—C351	−173 (2)
C385—C381—C379—N327	−173 (2)	Zn45—N319—C355—C356	178.2 (16)
C385—C381—C382—C383	7 (4)	Zn45—N319—C359—C358	177 (3)
C314—N306—C318—C317	9 (4)	Zn44—N317—C348—C349	−179.7 (18)
C345—C349—C348—N317	2 (3)	Zn44—N317—C347—C346	−175 (3)
C396—N333—C397—N334	−10 (3)	Zn44^viii—N324—C365—C364	−175.1 (14)
C396—N333—C397—C399	175.3 (14)	Zn44^viii—N324—C366—C367	176 (2)
C396—N332—C398—N334	−1 (3)	Zn42—N306—C314—C315	171.5 (16)
C396—N332—C398—C406	178.5 (18)	Zn42—N306—C318—C317	−170 (2)
C396—C393—C392—C391	177.6 (18)	Zn42—N307—C319—C320	179.8 (15)
C396—C393—C394—C395	−175 (2)	Zn42—N307—C323—C322	176 (3)
C396—C393—C494—C495	−172 (4)	Zn47—N329—C384—C385	177.1 (19)
C354—N318—C350—C351	6 (4)	Zn47—N329—C383—C382	−176 (3)
C326—N310—C325—N309	7 (2)	Zn47^vii—N335—C401—C400	−167.5 (19)
C326—N310—C325—C327	−175.7 (14)	Zn47^vii—N335—C402—C403	171 (2)
C326—N308—C324—N309	−1 (3)	Zn41^v—N311—C330—C331	175.0 (15)
C326—N308—C324—C321	176.2 (15)	Zn41^v—N311—C329—C328	−174.3 (13)
C326—C334—C335—C336	−178 (2)	Zn41—N301—C305—C304	−168 (2)
C326—C334—C333—C332	−180 (3)	Zn41—N301—C301—C302	175 (2)
C363—C364—C365—N324	−3 (3)	Zn48—N330—C390—C389	171.4 (19)
C363—C367—C366—N324	1 (4)	Zn48—N330—C386—C387	−168 (2)
C381—C385—C384—N329	7 (4)	Zn48—N331—C391—C392	−176.9 (16)
C339—C340—C341—N313	7 (3)	Zn48—N331—C495—C494	−177 (4)
C339—C338—C337—N313	2 (4)	Zn43—N313—C341—C340	173.5 (16)
C384—N329—C383—C382	8 (5)	Zn43—N313—C337—C338	−178.5 (19)
C384—C385—C381—C379	177 (2)	Zn43—N312—C332—C333	−174 (3)
C384—C385—C381—C382	−6 (3)	Zn43—N312—C336—C335	177 (2)
C361—N322—C362—N320	−4 (2)	Zn36—N325—C373—C374	178.5 (19)
C361—N322—C362—C370	−177.2 (16)	Zn36—N325—C377—C376	175.9 (19)
C361—N321—C360—N320	8 (3)	Zn36—N323—C372—C371	173 (2)
C361—N321—C360—C357	−173.1 (14)	Zn36—N323—C368—C369	−174 (3)
C361—C363—C364—C365	−179.8 (16)	Zn54—N317—C348—C349	159 (2)
C361—C363—C367—C366	−179.3 (18)	Zn54—N317—C347—C346	−153 (2)
C357—C358—C359—N319	8 (5)	Zn54^viii—N324—C365—C364	−170.8 (18)
C379—N328—C380—N326	−9 (3)	Zn54^viii—N324—C366—C367	174 (2)
C379—N328—C380—C388	175.3 (18)	Zn51^v—N311—C330—C331	175 (2)
C379—N327—C378—N326	−6 (3)	Zn51^v—N311—C329—C328	−176 (2)
C379—N327—C378—C375	171.0 (18)	Zn51—N301—C305—C304	163 (2)
C379—C381—C382—C383	−177 (3)	Zn51—N301—C301—C302	−151 (3)
C378—N326—C380—N328	7 (3)	Zn52—N306—C314—C315	152 (2)
C378—N326—C380—C388	−177.6 (18)	Zn52—N306—C318—C317	−156 (2)
C378—N327—C379—N328	3 (3)	Zn52—N307—C319—C320	−178.7 (19)
C378—N327—C379—C381	−174.4 (18)	Zn52—N307—C323—C322	172 (3)
C378—C375—C374—C373	179 (2)	Zn55—N318—C354—C353	157 (2)
C378—C375—C376—C377	176 (2)	Zn55—N318—C350—C351	−160 (3)
C344—N316—C343—N315	4 (3)	Zn55—N319—C355—C356	−179 (2)
C344—N316—C343—C345	−179.8 (15)	Zn55—N319—C359—C358	174 (3)
C344—N314—C342—N315	6 (3)	C494—C393—C396—N333	141 (3)
C344—N314—C342—C339	−175.2 (17)	C494—C393—C396—N332	−37 (4)
C344—C352—C353—C354	178.6 (18)	C494—C393—C392—C391	27 (3)
C344—C352—C351—C350	−176.9 (19)	C495—N331—C391—C392	−40 (3)
C353—C352—C344—N316	1 (3)	C1B—C6B—C5B—C4B	1 (3)
C353—C352—C344—N314	−175.4 (18)	C1B—C6B—C5B—C13B	172 (5)
C353—C352—C351—C350	0 (3)	C6B—C1B—C2B—C3B	0 (3)
C375—C376—C377—N325	7 (4)	C6B—C5B—C4B—C3B	−2 (4)
C370—C371—C372—N323	6 (5)	C6B—C5B—C4B—C7B	179 (4)
C370—C369—C368—N323	−5 (6)	C6B—C5B—C13B—O1B	62 (9)
C397—N334—C398—N332	−2 (3)	C3B—C4B—C7B—C12B	110 (4)
C397—N334—C398—C406	178 (2)	C3B—C4B—C7B—C8B	−66 (4)
C397—N333—C396—N332	6 (2)	C5B—C4B—C7B—C12B	−70 (5)
C397—N333—C396—C393	−172.5 (15)	C5B—C4B—C7B—C8B	113 (4)
C397—C399—C400—C401	−178.3 (18)	C4B—C3B—C2B—C1B	−1 (3)
C397—C399—C403—C402	−178.8 (18)	C4B—C5B—C13B—O1B	−127 (7)
C309—C313—C312—N305	5 (3)	C4B—C7B—C12B—O3B	3 (5)
C309—C310—C311—N305	5 (4)	C4B—C7B—C12B—C11B	−177 (4)
C362—N320—C360—N321	−7 (3)	C4B—C7B—C8B—C9B	176 (4)
C362—N320—C360—C357	174.2 (15)	C4B—C7B—C8B—O2B	−4 (5)
C362—N322—C361—N321	6 (2)	C2B—C1B—C6B—C5B	−1 (2)
C362—N322—C361—C363	−174.6 (14)	C2B—C3B—C4B—C5B	1 (3)
C362—C370—C371—C372	180 (3)	C2B—C3B—C4B—C7B	−179 (4)
C362—C370—C369—C368	179 (3)	C7B—C12B—O3B—C15B	−163 (6)
C313—C309—C310—C311	3 (3)	C7B—C12B—C11B—C10B	1 (3)
C348—N317—C347—C346	11 (4)	C7B—C8B—O2B—C14B	−170 (9)
C348—C349—C345—C343	179.7 (18)	C12B—C7B—C8B—C9B	−1 (3)
C348—C349—C345—C346	−2 (3)	C12B—C7B—C8B—O2B	179 (3)
C328—C327—C331—C330	4 (3)	C10B—C9B—C8B—C7B	1 (4)
C315—C316—C308—N304	−170.7 (19)	C10B—C9B—C8B—O2B	−179 (3)
C315—C316—C308—N302	8 (3)	C13B—C5B—C4B—C3B	−173 (5)
C315—C316—C317—C318	0 (3)	C13B—C5B—C4B—C7B	8 (6)
C308—N304—C307—N303	6 (3)	O3B—C12B—C11B—C10B	−178 (4)
C308—N304—C307—C309	−173.7 (17)	C9B—C10B—C11B—C12B	0 (3)
C308—N302—C306—N303	3 (3)	C9B—C8B—O2B—C14B	10 (10)
C308—N302—C306—C303	179.5 (17)	C11B—C12B—O3B—C15B	17 (7)
C308—C316—C315—C314	177.2 (18)	C11B—C10B—C9B—C8B	−1 (4)
C308—C316—C317—C318	−176 (2)	C802—C803—C804—C805	57 (5)
C373—N325—C377—C376	2 (4)	C803—C802—C801—C806	56 (5)
C388—C387—C386—N330	−5 (4)	C803—C804—C805—C806	−55 (4)
C380—N328—C379—N327	4 (3)	C804—C805—C806—C801	54 (4)
C380—N328—C379—C381	−179.2 (18)	C805—C806—C801—C802	−55 (4)
C380—N326—C378—N327	1 (3)	C801—C802—C803—C804	−57 (5)
C380—N326—C378—C375	−175.3 (18)	C8B—C7B—C12B—O3B	179 (3)
C380—C388—C389—C390	−177 (2)	C8B—C7B—C12B—C11B	0 (2)
C380—C388—C387—C386	180 (2)	C810—C811—C812—C807	56 (4)
C391—N331—C395—C394	−13 (4)	C811—C810—C809—C808	52 (5)
C391—N331—C495—C494	46 (5)	C811—C812—C807—C808	−54 (4)
C392—C393—C396—N333	−7 (3)	C812—C807—C808—C809	51 (5)
C392—C393—C396—N332	174.6 (18)	C807—C808—C809—C810	−49 (5)
C392—C393—C394—C395	25 (4)	C809—C810—C811—C812	−55 (4)
C392—C393—C494—C495	−20 (6)	C814—C813—C818—C817	56 (5)
C364—C363—C361—N322	165.9 (15)	C813—C814—C815—C816	55 (5)
C364—C363—C361—N321	−14 (2)	C813—C818—C817—C816	−57 (5)
C364—C363—C367—C366	1 (3)	C818—C817—C816—C815	56 (5)
C331—C327—C328—C329	−3 (3)	C817—C816—C815—C814	−55 (5)
C320—C321—C322—C323	−4 (4)	C815—C814—C813—C818	−56 (5)

Symmetry codes: (i) x, −y+2, z+1/2; (ii) x, −y, z+1/2; (iii) x, −y+1, z+1/2; (iv) x−1/2, y−3/2, z−1; (v) x, −y+2, z−1/2; (vi) x+1/2, y+3/2, z+1; (vii) x, −y, z−1/2; (viii) x, −y+1, z−1/2.

catena-[bis(mu-2,4,6-tri(pyridin-4-yl)-1,3,5-triazine)-hexaiodo-tri-zinc (4_5_48a)

Crystal data

C36H24I6N12Zn3	F(000) = 5856
Mr = 1582.18	Dx = 1.419 Mg m^−3
Monoclinic, C2/c	Cu Kα radiation, λ = 1.54184 Å
a = 34.0757 (18) Å	Cell parameters from 6944 reflections
b = 15.0947 (6) Å	θ = 2.7–68.3°
c = 29.186 (2) Å	µ = 20.98 mm^−1
β = 99.380 (6)°	T = 100 K
V = 14811.6 (15) Å^3	Block, colourless
Z = 8	0.21 × 0.13 × 0.05 mm

Data collection

Rigaku 007HF equipped with Varimax confocal mirrors and a UG2 goniometer and HyPix 6000HE detector diffractometer	13370 independent reflections
Radiation source: Rotating anode, Rigaku 007 HF	7602 reflections with I > 2σ(I)
Varimax focusing mirrors monochromator	Rint = 0.050
Detector resolution: 10 pixels mm^-1	θmax = 68.3°, θmin = 2.6°
profile data from ω–scans	h = −31→40
Absorption correction: analytical CrysAlisPro 1.171.41.89a (Rigaku Oxford Diffraction, 2020) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.	k = −18→14
Tmin = 0.121, Tmax = 0.429	l = −34→35
41560 measured reflections

Refinement

Refinement on F^2	Primary atom site location: dual
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.092	H-atom parameters constrained
wR(F^2) = 0.341	w = 1/[σ^2(Fo^2) + (0.2P)^2] where P = (Fo^2 + 2Fc^2)/3
S = 1.18	(Δ/σ)max < 0.001
13370 reflections	Δρmax = 1.38 e Å^−3
494 parameters	Δρmin = −0.73 e Å^−3
23 restraints

Special details

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 (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
I306	0.61977 (18)	0.2671 (3)	0.5557 (2)	0.132 (2)	0.5093
I305	0.52667 (10)	0.3334 (3)	0.64545 (14)	0.0962 (9)	0.5093
I302	0.8837 (3)	0.2614 (3)	0.9236 (4)	0.221 (4)	0.4796
Zn33	0.58012 (17)	0.3706 (3)	0.5979 (2)	0.105 (4)	0.5093
I303	0.73144 (9)	1.22728 (11)	0.79875 (11)	0.1373 (10)	0.597 (5)
I304	0.62739 (9)	1.15139 (10)	0.69131 (7)	0.1360 (9)	0.597 (5)
I301	0.84178 (18)	0.4198 (3)	1.0339 (3)	0.216 (3)	0.4796
Zn31	0.8683 (3)	0.4055 (6)	0.9568 (4)	0.190 (6)	0.4796
Zn32	0.66963 (12)	1.13506 (18)	0.77094 (14)	0.1069 (11)	0.597 (5)
N311	0.4122 (5)	1.0122 (8)	0.4659 (8)	0.158 (8)
N308	0.5645 (4)	0.7197 (6)	0.4401 (4)	0.107 (3)
N306	0.6208 (3)	0.4457 (6)	0.6425 (5)	0.127 (2)
N303	0.7312 (3)	0.6871 (5)	0.8196 (4)	0.1056 (16)
N302	0.7179 (3)	0.5509 (5)	0.7818 (4)	0.1056 (16)
N307	0.5583 (3)	0.4734 (5)	0.5511 (4)	0.090 (3)
N309	0.5125 (3)	0.7627 (5)	0.4794 (4)	0.101 (3)
N304	0.6812 (3)	0.6770 (5)	0.7531 (4)	0.1056 (16)
N310	0.5312 (3)	0.8546 (6)	0.4194 (4)	0.109 (4)
C320	0.5227 (4)	0.6058 (6)	0.5312 (5)	0.096 (4)
H320	0.502396	0.645683	0.536864	0.115*
C321	0.5447 (3)	0.6227 (7)	0.4985 (5)	0.088 (3)
C324	0.5398 (4)	0.7069 (8)	0.4707 (5)	0.103 (4)
C325	0.5087 (3)	0.8367 (6)	0.4513 (5)	0.098 (4)
C326	0.5581 (4)	0.7944 (7)	0.4164 (5)	0.107 (4)
C327	0.4755 (4)	0.8997 (7)	0.4594 (7)	0.124 (6)
C319	0.5301 (3)	0.5284 (7)	0.5569 (4)	0.094 (3)
H319	0.513931	0.514980	0.579612	0.113*
C308	0.6905 (3)	0.5924 (6)	0.7509 (5)	0.1056 (16)
N312	0.6368 (6)	0.8449 (8)	0.3216 (5)	0.149 (6)
C307	0.7044 (3)	0.7238 (6)	0.7868 (5)	0.1056 (16)
C316	0.6669 (4)	0.5399 (7)	0.7139 (6)	0.127 (2)
C306	0.7370 (3)	0.6007 (6)	0.8160 (5)	0.1056 (16)
N305	0.6865 (5)	1.0009 (7)	0.7821 (5)	0.140 (2)
C328	0.4596 (5)	0.9040 (9)	0.4981 (7)	0.130 (6)
H328	0.468884	0.867304	0.524091	0.156*
C322	0.5743 (4)	0.5652 (7)	0.4892 (5)	0.104 (4)
H322	0.589620	0.576645	0.465443	0.124*
N301	0.8227 (3)	0.4710 (6)	0.9132 (5)	0.145 (3)
C334	0.5845 (5)	0.8131 (8)	0.3835 (6)	0.111 (4)
C302	0.7900 (4)	0.6015 (7)	0.8858 (6)	0.145 (3)
H302	0.787177	0.663913	0.888101	0.174*
C329	0.4293 (4)	0.9633 (8)	0.4990 (6)	0.130 (6)
H329	0.419858	0.968768	0.527779	0.156*
C303	0.7665 (4)	0.5552 (7)	0.8497 (6)	0.145 (3)
C301	0.8169 (4)	0.5583 (7)	0.9174 (6)	0.145 (3)
H301	0.831601	0.589958	0.942635	0.174*
C309	0.6988 (6)	0.8222 (8)	0.7870 (7)	0.140 (2)
C323	0.5799 (4)	0.4893 (8)	0.5171 (6)	0.109 (4)
H323	0.599607	0.447544	0.511873	0.131*
C304	0.7719 (4)	0.4637 (7)	0.8484 (6)	0.145 (3)
H304	0.755633	0.428421	0.825927	0.174*
C310	0.7179 (6)	0.8754 (8)	0.8191 (7)	0.140 (2)
H310	0.735587	0.852082	0.844833	0.168*
C314	0.6481 (4)	0.4072 (7)	0.6710 (5)	0.127 (2)
H314	0.651761	0.345274	0.667508	0.153*
C315	0.6735 (4)	0.4518 (7)	0.7080 (5)	0.127 (2)
H315	0.694077	0.421205	0.727523	0.153*
C311	0.7116 (6)	0.9664 (9)	0.8143 (7)	0.140 (2)
H311	0.726908	1.004769	0.836071	0.168*
C317	0.6411 (4)	0.5831 (7)	0.6795 (5)	0.127 (2)
H317	0.639046	0.645874	0.679040	0.153*
C312	0.6643 (6)	0.9452 (8)	0.7493 (6)	0.140 (2)
H312	0.644389	0.968683	0.725816	0.168*
C333	0.6190 (7)	0.7614 (12)	0.3854 (8)	0.153 (7)
H333	0.624858	0.715557	0.407754	0.183*
C305	0.8003 (4)	0.4263 (7)	0.8794 (6)	0.145 (3)
H305	0.804718	0.364432	0.877174	0.174*
C332	0.6449 (9)	0.7796 (11)	0.3527 (9)	0.177 (9)
H332	0.668256	0.745011	0.353145	0.213*
C331	0.4635 (6)	0.9558 (15)	0.4203 (9)	0.173 (9)
H331	0.475932	0.958329	0.393407	0.208*
C318	0.6179 (4)	0.5305 (7)	0.6448 (6)	0.127 (2)
H318	0.599109	0.559567	0.622075	0.153*
C336	0.6037 (9)	0.8951 (13)	0.3214 (9)	0.168 (8)
H336	0.599300	0.943796	0.300555	0.201*
C313	0.6717 (6)	0.8586 (8)	0.7518 (7)	0.140 (2)
H313	0.657979	0.820728	0.728628	0.168*
C335	0.5768 (7)	0.8788 (14)	0.3494 (8)	0.168 (8)
H335	0.552704	0.911708	0.346068	0.201*
C330	0.4288 (7)	1.0095 (14)	0.4280 (11)	0.179 (12)
H330	0.417116	1.045968	0.402964	0.214*
I405	0.5237 (2)	0.3448 (5)	0.6420 (2)	0.168 (3)	0.4192
Zn43	0.57986 (19)	0.3728 (4)	0.5968 (2)	0.080 (3)	0.4192
I406	0.61599 (16)	0.2585 (3)	0.5550 (2)	0.0981 (16)	0.4192
I402	0.8715 (3)	0.2624 (5)	0.9434 (5)	0.266 (7)	0.4918
Zn41	0.8591 (3)	0.4156 (7)	0.9710 (4)	0.144 (3)	0.4918
I401	0.83573 (14)	0.4674 (4)	1.0475 (2)	0.183 (2)	0.4918
I502	0.9093 (8)	0.2685 (16)	0.8914 (8)	0.080*	0.0286
Zn51	0.8845 (17)	0.381 (4)	0.9428 (15)	0.080*	0.0286
I501	0.8511 (7)	0.3664 (18)	1.0132 (8)	0.080*	0.0286
I403	0.7583 (2)	1.2091 (2)	0.8335 (3)	0.210 (4)	0.403 (5)
Zn42	0.6948 (3)	1.1416 (3)	0.7898 (3)	0.153 (3)	0.403 (5)
I404	0.6646 (4)	1.1859 (4)	0.7085 (2)	0.268 (6)	0.403 (5)
I506	0.6026 (3)	0.2567 (7)	0.5853 (4)	0.080*	0.0714
Zn53	0.5660 (6)	0.3847 (18)	0.6187 (8)	0.080*	0.0714
I505	0.5122 (4)	0.3327 (9)	0.6647 (4)	0.080*	0.0714

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
I306	0.159 (4)	0.0575 (19)	0.158 (3)	0.0216 (19)	−0.034 (3)	0.0127 (17)
I305	0.0859 (13)	0.1054 (17)	0.0927 (17)	−0.0141 (12)	0.0005 (12)	−0.0165 (13)
I302	0.166 (4)	0.0420 (13)	0.381 (10)	−0.0027 (13)	−0.180 (5)	0.016 (2)
Zn33	0.101 (5)	0.036 (3)	0.145 (7)	0.002 (2)	−0.074 (4)	−0.006 (2)
I303	0.1468 (17)	0.0604 (8)	0.200 (2)	−0.0203 (8)	0.0135 (15)	−0.0381 (10)
I304	0.198 (2)	0.0642 (8)	0.1282 (13)	0.0141 (9)	−0.0273 (13)	0.0153 (7)
I301	0.172 (4)	0.148 (3)	0.277 (6)	−0.037 (3)	−0.115 (4)	0.084 (4)
Zn31	0.131 (7)	0.060 (3)	0.313 (12)	−0.020 (3)	−0.159 (8)	0.046 (5)
Zn32	0.132 (3)	0.0409 (12)	0.134 (2)	0.0076 (13)	−0.0188 (19)	−0.0040 (12)
N311	0.124 (11)	0.070 (6)	0.234 (18)	0.009 (6)	−0.110 (12)	−0.005 (9)
N308	0.111 (7)	0.069 (5)	0.121 (8)	−0.009 (5)	−0.039 (7)	−0.001 (5)
N306	0.122 (3)	0.056 (2)	0.168 (5)	−0.003 (2)	−0.084 (3)	0.004 (2)
N303	0.091 (2)	0.0495 (17)	0.151 (4)	−0.0076 (15)	−0.058 (2)	0.0084 (19)
N302	0.091 (2)	0.0495 (17)	0.151 (4)	−0.0076 (15)	−0.058 (2)	0.0084 (19)
N307	0.086 (5)	0.064 (4)	0.105 (6)	0.016 (4)	−0.035 (5)	−0.007 (4)
N309	0.089 (5)	0.067 (5)	0.123 (7)	0.001 (4)	−0.058 (5)	0.000 (4)
N304	0.091 (2)	0.0495 (17)	0.151 (4)	−0.0076 (15)	−0.058 (2)	0.0084 (19)
N310	0.105 (7)	0.061 (5)	0.135 (8)	−0.012 (5)	−0.058 (7)	0.007 (5)
C320	0.089 (7)	0.057 (5)	0.122 (9)	0.012 (5)	−0.041 (7)	−0.002 (5)
C321	0.077 (6)	0.065 (5)	0.109 (8)	0.003 (4)	−0.022 (6)	−0.002 (5)
C324	0.100 (8)	0.068 (6)	0.125 (10)	0.006 (6)	−0.033 (8)	0.001 (6)
C325	0.077 (6)	0.052 (5)	0.142 (10)	−0.009 (4)	−0.055 (7)	0.010 (5)
C326	0.123 (9)	0.060 (6)	0.118 (9)	−0.005 (6)	−0.040 (8)	−0.005 (6)
C327	0.103 (8)	0.055 (5)	0.178 (14)	0.015 (5)	−0.088 (10)	−0.010 (7)
C319	0.085 (6)	0.072 (6)	0.110 (7)	−0.011 (5)	−0.035 (6)	0.002 (5)
C308	0.091 (2)	0.0495 (17)	0.151 (4)	−0.0076 (15)	−0.058 (2)	0.0084 (19)
N312	0.232 (17)	0.064 (7)	0.137 (10)	−0.044 (9)	−0.007 (11)	−0.012 (6)
C307	0.091 (2)	0.0495 (17)	0.151 (4)	−0.0076 (15)	−0.058 (2)	0.0084 (19)
C316	0.122 (3)	0.056 (2)	0.168 (5)	−0.003 (2)	−0.084 (3)	0.004 (2)
C306	0.091 (2)	0.0495 (17)	0.151 (4)	−0.0076 (15)	−0.058 (2)	0.0084 (19)
N305	0.178 (6)	0.060 (3)	0.161 (5)	0.013 (3)	−0.036 (4)	0.003 (3)
C328	0.132 (11)	0.082 (8)	0.148 (13)	0.032 (7)	−0.062 (10)	−0.024 (8)
C322	0.101 (7)	0.063 (6)	0.141 (10)	0.012 (5)	0.003 (7)	0.017 (6)
N301	0.121 (4)	0.056 (2)	0.212 (6)	−0.017 (2)	−0.109 (4)	0.018 (3)
C334	0.124 (10)	0.059 (6)	0.135 (11)	0.000 (6)	−0.027 (9)	0.006 (6)
C302	0.121 (4)	0.056 (2)	0.212 (6)	−0.017 (2)	−0.109 (4)	0.018 (3)
C329	0.111 (8)	0.071 (6)	0.172 (12)	0.014 (6)	−0.086 (9)	−0.029 (7)
C303	0.121 (4)	0.056 (2)	0.212 (6)	−0.017 (2)	−0.109 (4)	0.018 (3)
C301	0.121 (4)	0.056 (2)	0.212 (6)	−0.017 (2)	−0.109 (4)	0.018 (3)
C309	0.178 (6)	0.060 (3)	0.161 (5)	0.013 (3)	−0.036 (4)	0.003 (3)
C323	0.096 (8)	0.067 (6)	0.156 (12)	0.017 (5)	−0.002 (8)	0.019 (7)
C304	0.121 (4)	0.056 (2)	0.212 (6)	−0.017 (2)	−0.109 (4)	0.018 (3)
C310	0.178 (6)	0.060 (3)	0.161 (5)	0.013 (3)	−0.036 (4)	0.003 (3)
C314	0.122 (3)	0.056 (2)	0.168 (5)	−0.003 (2)	−0.084 (3)	0.004 (2)
C315	0.122 (3)	0.056 (2)	0.168 (5)	−0.003 (2)	−0.084 (3)	0.004 (2)
C311	0.178 (6)	0.060 (3)	0.161 (5)	0.013 (3)	−0.036 (4)	0.003 (3)
C317	0.122 (3)	0.056 (2)	0.168 (5)	−0.003 (2)	−0.084 (3)	0.004 (2)
C312	0.178 (6)	0.060 (3)	0.161 (5)	0.013 (3)	−0.036 (4)	0.003 (3)
C333	0.20 (2)	0.108 (12)	0.152 (15)	−0.022 (12)	0.032 (15)	0.007 (10)
C305	0.121 (4)	0.056 (2)	0.212 (6)	−0.017 (2)	−0.109 (4)	0.018 (3)
C332	0.26 (3)	0.077 (9)	0.20 (2)	0.043 (12)	0.07 (2)	0.026 (11)
C331	0.129 (12)	0.167 (17)	0.201 (19)	0.022 (11)	−0.041 (13)	0.082 (15)
C318	0.122 (3)	0.056 (2)	0.168 (5)	−0.003 (2)	−0.084 (3)	0.004 (2)
C336	0.24 (3)	0.083 (11)	0.170 (18)	−0.026 (14)	0.010 (18)	0.006 (11)
C313	0.178 (6)	0.060 (3)	0.161 (5)	0.013 (3)	−0.036 (4)	0.003 (3)
C335	0.165 (16)	0.144 (16)	0.182 (18)	0.026 (12)	−0.011 (15)	0.085 (15)
C330	0.138 (16)	0.113 (13)	0.24 (3)	0.023 (11)	−0.090 (17)	0.073 (16)
I405	0.180 (5)	0.153 (4)	0.138 (4)	−0.084 (3)	−0.069 (3)	0.045 (3)
Zn43	0.077 (5)	0.078 (6)	0.082 (4)	−0.007 (3)	0.003 (3)	0.009 (3)
I406	0.0908 (18)	0.0478 (16)	0.149 (3)	−0.0070 (12)	0.0000 (18)	−0.0221 (15)
I402	0.209 (7)	0.095 (3)	0.404 (12)	−0.012 (3)	−0.217 (8)	0.044 (3)
Zn41	0.091 (4)	0.110 (6)	0.200 (6)	−0.032 (3)	−0.069 (3)	0.062 (4)
I401	0.124 (2)	0.188 (4)	0.215 (4)	−0.022 (3)	−0.038 (2)	0.100 (4)
I403	0.234 (6)	0.0792 (19)	0.333 (9)	−0.041 (3)	0.089 (6)	−0.068 (3)
Zn42	0.242 (10)	0.055 (2)	0.168 (6)	0.023 (4)	0.052 (6)	0.007 (3)
I404	0.493 (15)	0.147 (4)	0.185 (4)	0.167 (7)	0.118 (7)	0.083 (4)

Geometric parameters (Å, º)

I306—Zn33	2.515 (7)	N305—Zn42	2.151 (12)
I305—Zn33	2.527 (8)	C328—H328	0.9500
I302—Zn31	2.473 (10)	C328—C329	1.37 (2)
Zn33—N306	2.077 (10)	C322—H322	0.9500
Zn33—N307	2.118 (10)	C322—C323	1.401 (18)
I303—Zn32	2.545 (4)	N301—C301	1.341 (16)
I304—Zn32	2.539 (4)	N301—C305	1.329 (15)
I301—Zn31	2.567 (14)	N301—Zn41	2.098 (12)
Zn31—N311^i	1.930 (18)	N301—Zn51	2.53 (6)
Zn31—N301	2.089 (11)	C334—C333	1.40 (3)
Zn32—N312^ii	2.017 (19)	C334—C335	1.40 (2)
Zn32—N305	2.117 (10)	C302—H302	0.9500
N311—C329	1.28 (2)	C302—C303	1.403 (17)
N311—C330	1.32 (3)	C302—C301	1.356 (15)
N311—Zn41^iii	2.14 (2)	C329—H329	0.9500
N311—Zn51^iii	1.93 (6)	C303—C304	1.396 (17)
N308—C324	1.337 (19)	C301—H301	0.9500
N308—C326	1.322 (16)	C309—C310	1.32 (2)
N306—C314	1.283 (13)	C309—C313	1.38 (2)
N306—C318	1.286 (15)	C323—H323	0.9500
N306—Zn43	2.081 (11)	C304—H304	0.9500
N306—Zn53	2.10 (3)	C304—C305	1.338 (15)
N303—C307	1.331 (13)	C310—H310	0.9500
N303—C306	1.326 (14)	C310—C311	1.395 (18)
N302—C308	1.344 (12)	C314—H314	0.9500
N302—C306	1.330 (14)	C314—C315	1.435 (15)
N307—C319	1.302 (15)	C315—H315	0.9500
N307—C323	1.351 (18)	C311—H311	0.9500
N307—Zn43	2.074 (11)	C317—H317	0.9500
N307—Zn53	2.36 (3)	C317—C318	1.422 (15)
N309—C324	1.311 (18)	C312—H312	0.9500
N309—C325	1.379 (15)	C312—C313	1.332 (18)
N304—C308	1.320 (13)	C333—H333	0.9500
N304—C307	1.357 (13)	C333—C332	1.43 (3)
N310—C325	1.329 (19)	C305—H305	0.9500
N310—C326	1.304 (18)	C332—H332	0.9500
C320—H320	0.9500	C331—H331	0.9500
C320—C321	1.332 (18)	C331—C330	1.48 (4)
C320—C319	1.390 (15)	C318—H318	0.9500
C321—C324	1.502 (17)	C336—H336	0.9500
C321—C322	1.390 (17)	C336—C335	1.35 (3)
C325—C327	1.52 (2)	C313—H313	0.9500
C326—C334	1.45 (2)	C335—H335	0.9500
C327—C328	1.33 (2)	C330—H330	0.9500
C327—C331	1.43 (2)	C330—Zn51^iii	2.32 (7)
C319—H319	0.9500	I405—Zn43	2.531 (8)
C308—C316	1.469 (15)	Zn43—I406	2.543 (7)
N312—C332	1.34 (2)	I402—Zn41	2.508 (11)
N312—C336	1.36 (3)	Zn41—I401	2.608 (11)
N312—Zn42^iv	2.33 (2)	I502—Zn51	2.51 (3)
C307—C309	1.499 (16)	Zn51—I501	2.52 (3)
C316—C315	1.364 (17)	I403—Zn42	2.539 (11)
C316—C317	1.385 (15)	Zn42—I404	2.518 (10)
C306—C303	1.458 (14)	I506—Zn53	2.576 (19)
N305—C311	1.273 (19)	Zn53—I505	2.56 (2)
N305—C312	1.40 (2)
I306—Zn33—I305	128.6 (3)	C335—C334—C326	123.1 (16)
N306—Zn33—I306	106.8 (5)	C335—C334—C333	119 (2)
N306—Zn33—I305	104.1 (5)	C303—C302—H302	119.6
N306—Zn33—N307	97.6 (4)	C301—C302—H302	119.6
N307—Zn33—I306	107.5 (4)	C301—C302—C303	120.7 (11)
N307—Zn33—I305	108.0 (4)	N311—C329—C328	128 (2)
I302—Zn31—I301	123.0 (6)	N311—C329—H329	116.1
N311^i—Zn31—I302	114.3 (9)	C328—C329—H329	116.1
N311^i—Zn31—I301	101.6 (9)	C302—C303—C306	121.3 (10)
N311^i—Zn31—N301	105.2 (6)	C304—C303—C306	121.9 (10)
N301—Zn31—I302	111.2 (6)	C304—C303—C302	116.8 (10)
N301—Zn31—I301	99.3 (7)	N301—C301—C302	120.3 (11)
I304—Zn32—I303	123.73 (17)	N301—C301—H301	119.8
N312^ii—Zn32—I303	102.3 (6)	C302—C301—H301	119.8
N312^ii—Zn32—I304	110.9 (5)	C310—C309—C307	123.7 (13)
N312^ii—Zn32—N305	101.5 (6)	C310—C309—C313	118.6 (12)
N305—Zn32—I303	106.5 (4)	C313—C309—C307	117.6 (13)
N305—Zn32—I304	109.5 (4)	N307—C323—C322	122.1 (12)
Zn31^iii—N311—Zn41^iii	15.3 (6)	N307—C323—H323	118.9
C329—N311—Zn31^iii	136 (2)	C322—C323—H323	118.9
C329—N311—C330	114.2 (18)	C303—C304—H304	120.5
C329—N311—Zn41^iii	122 (2)	C305—C304—C303	119.0 (11)
C329—N311—Zn51^iii	152 (2)	C305—C304—H304	120.5
C330—N311—Zn31^iii	109.5 (14)	C309—C310—H310	120.8
C330—N311—Zn41^iii	123.8 (13)	C309—C310—C311	118.4 (15)
C330—N311—Zn51^iii	89.2 (17)	C311—C310—H310	120.8
C326—N308—C324	113.9 (13)	N306—C314—H314	118.0
C314—N306—Zn33	119.9 (7)	N306—C314—C315	124.0 (10)
C314—N306—C318	118.1 (10)	C315—C314—H314	118.0
C314—N306—Zn43	121.0 (8)	C316—C315—C314	117.5 (10)
C314—N306—Zn53	121.9 (12)	C316—C315—H315	121.2
C318—N306—Zn33	121.7 (7)	C314—C315—H315	121.2
C318—N306—Zn43	120.7 (7)	N305—C311—C310	123.4 (15)
C318—N306—Zn53	112.4 (10)	N305—C311—H311	118.3
C306—N303—C307	116.4 (9)	C310—C311—H311	118.3
C306—N302—C308	116.1 (8)	C316—C317—H317	121.1
C319—N307—Zn33	124.9 (10)	C316—C317—C318	117.9 (10)
C319—N307—C323	119.0 (10)	C318—C317—H317	121.1
C319—N307—Zn43	125.1 (10)	N305—C312—H312	120.9
C319—N307—Zn53	103.7 (10)	C313—C312—N305	118.2 (15)
C323—N307—Zn33	115.3 (7)	C313—C312—H312	120.9
C323—N307—Zn43	115.1 (7)	C334—C333—H333	120.9
C323—N307—Zn53	135.7 (8)	C334—C333—C332	118.1 (19)
C324—N309—C325	113.9 (14)	C332—C333—H333	120.9
C308—N304—C307	115.0 (8)	N301—C305—C304	123.6 (11)
C326—N310—C325	113.5 (11)	N301—C305—H305	118.2
C321—C320—H320	120.9	C304—C305—H305	118.2
C321—C320—C319	118.3 (12)	N312—C332—C333	121 (2)
C319—C320—H320	120.9	N312—C332—H332	119.6
C320—C321—C324	121.6 (11)	C333—C332—H332	119.6
C320—C321—C322	122.1 (11)	C327—C331—H331	125.3
C322—C321—C324	116.3 (14)	C327—C331—C330	109 (2)
N308—C324—C321	117.2 (12)	C330—C331—H331	125.3
N309—C324—N308	125.5 (12)	N306—C318—C317	123.6 (10)
N309—C324—C321	117.3 (15)	N306—C318—H318	118.2
N309—C325—C327	114.4 (15)	C317—C318—H318	118.2
N310—C325—N309	125.0 (12)	N312—C336—H336	118.6
N310—C325—C327	120.6 (11)	C335—C336—N312	123 (2)
N308—C326—C334	116.6 (13)	C335—C336—H336	118.6
N310—C326—N308	128.1 (17)	C309—C313—H313	118.9
N310—C326—C334	115.3 (12)	C312—C313—C309	122.1 (16)
C328—C327—C325	125.1 (13)	C312—C313—H313	118.9
C328—C327—C331	123.2 (16)	C334—C335—H335	120.2
C331—C327—C325	112 (2)	C336—C335—C334	120 (2)
N307—C319—C320	122.7 (14)	C336—C335—H335	120.2
N307—C319—H319	118.7	N311—C330—C331	127.3 (16)
C320—C319—H319	118.7	N311—C330—H330	116.4
N302—C308—C316	118.6 (9)	N311—C330—Zn51^iii	56.2 (15)
N304—C308—N302	124.4 (10)	C331—C330—H330	116.4
N304—C308—C316	116.8 (9)	C331—C330—Zn51^iii	167 (2)
Zn32^iv—N312—Zn42^iv	23.8 (3)	N306—Zn43—I405	103.9 (5)
C332—N312—Zn32^iv	122.0 (18)	N306—Zn43—I406	109.8 (5)
C332—N312—C336	120 (2)	N307—Zn43—N306	98.9 (4)
C332—N312—Zn42^iv	103.9 (17)	N307—Zn43—I405	103.8 (5)
C336—N312—Zn32^iv	118.2 (15)	N307—Zn43—I406	109.7 (4)
C336—N312—Zn42^iv	135.1 (14)	I405—Zn43—I406	127.1 (3)
N303—C307—N304	123.8 (8)	N311^i—Zn41—I402	105.0 (7)
N303—C307—C309	118.9 (10)	N311^i—Zn41—I401	106.7 (8)
N304—C307—C309	117.3 (10)	N301—Zn41—N311^i	97.8 (7)
C315—C316—C308	122.5 (9)	N301—Zn41—I402	102.5 (5)
C315—C316—C317	117.7 (11)	N301—Zn41—I401	110.2 (6)
C317—C316—C308	119.0 (9)	I402—Zn41—I401	129.9 (6)
N303—C306—N302	123.8 (9)	N311^i—Zn51—N301	90 (2)
N303—C306—C303	120.2 (10)	N311^i—Zn51—C330^i	34.7 (13)
N302—C306—C303	115.9 (9)	N311^i—Zn51—I502	126 (2)
C311—N305—Zn32	129.6 (10)	N311^i—Zn51—I501	92.9 (16)
C311—N305—C312	118.9 (11)	C330^i—Zn51—N301	95 (2)
C311—N305—Zn42	105.4 (10)	C330^i—Zn51—I502	94.5 (15)
C312—N305—Zn32	111.4 (9)	C330^i—Zn51—I501	128 (2)
C312—N305—Zn42	135.3 (10)	I502—Zn51—N301	120 (2)
C327—C328—H328	121.3	I502—Zn51—I501	132 (3)
C327—C328—C329	117.4 (16)	I501—Zn51—N301	82.2 (13)
C329—C328—H328	121.3	N312^ii—Zn42—I403	118.3 (5)
C321—C322—H322	122.2	N312^ii—Zn42—I404	96.2 (5)
C321—C322—C323	115.7 (14)	N305—Zn42—N312^ii	91.3 (7)
C323—C322—H322	122.2	N305—Zn42—I403	122.4 (5)
C301—N301—Zn31	121.1 (8)	N305—Zn42—I404	97.9 (5)
C301—N301—Zn41	113.3 (9)	I404—Zn42—I403	123.5 (4)
C301—N301—Zn51	128.4 (16)	N306—Zn53—N307	89.9 (11)
C305—N301—Zn31	119.5 (8)	N306—Zn53—I506	89.7 (7)
C305—N301—C301	119.3 (9)	N306—Zn53—I505	129.4 (11)
C305—N301—Zn41	126.0 (8)	N307—Zn53—I506	95.9 (7)
C305—N301—Zn51	109.1 (15)	N307—Zn53—I505	128.3 (10)
C333—C334—C326	118.2 (14)	I505—Zn53—I506	113.6 (11)
Zn33—N306—C314—C315	−169.7 (14)	C308—C316—C315—C314	179.2 (17)
Zn33—N306—C318—C317	170.0 (14)	C308—C316—C317—C318	−178.4 (16)
Zn33—N307—C319—C320	165.6 (8)	N312—C336—C335—C334	6 (4)
Zn33—N307—C323—C322	−167.3 (11)	C307—N303—C306—N302	1 (2)
Zn31^iii—N311—C329—C328	176.0 (12)	C307—N303—C306—C303	178.5 (15)
Zn31^iii—N311—C330—C331	179.3 (19)	C307—N304—C308—N302	7 (2)
Zn31—N301—C301—C302	172.9 (15)	C307—N304—C308—C316	−178.3 (15)
Zn31—N301—C305—C304	−176.4 (17)	C307—C309—C310—C311	176.9 (19)
Zn32^iv—N312—C332—C333	−173.8 (16)	C307—C309—C313—C312	179.1 (19)
Zn32^iv—N312—C336—C335	170.4 (18)	C316—C317—C318—N306	−3 (3)
Zn32—N305—C311—C310	175.6 (16)	C306—N303—C307—N304	5 (2)
Zn32—N305—C312—C313	179.7 (17)	C306—N303—C307—C309	−175.5 (15)
N308—C326—C334—C333	−12.2 (18)	C306—N302—C308—N304	−1 (2)
N308—C326—C334—C335	166.5 (16)	C306—N302—C308—C316	−176.5 (14)
N306—C314—C315—C316	3 (3)	C306—C303—C304—C305	177.9 (19)
N303—C307—C309—C310	−3 (3)	N305—C312—C313—C309	4 (3)
N303—C307—C309—C313	178.0 (18)	C328—C327—C331—C330	−6 (3)
N303—C306—C303—C302	−2 (3)	C322—C321—C324—N308	−1.1 (15)
N303—C306—C303—C304	176.6 (18)	C322—C321—C324—N309	−178.9 (10)
N302—C308—C316—C315	−4 (3)	C334—C333—C332—N312	1 (3)
N302—C308—C316—C317	−174.2 (16)	C302—C303—C304—C305	−4 (3)
N302—C306—C303—C302	176.4 (17)	C329—N311—C330—C331	1 (3)
N302—C306—C303—C304	−5 (3)	C329—N311—C330—Zn51^iii	−164 (2)
N309—C325—C327—C328	21.8 (16)	C303—C302—C301—N301	3 (3)
N309—C325—C327—C331	−159.2 (13)	C303—C304—C305—N301	3 (3)
N304—C308—C316—C315	−180.0 (17)	C301—N301—C305—C304	1 (3)
N304—C308—C316—C317	10 (3)	C301—C302—C303—C306	178.8 (18)
N304—C307—C309—C310	176.6 (19)	C301—C302—C303—C304	1 (3)
N304—C307—C309—C313	−3 (3)	C309—C310—C311—N305	5 (3)
N310—C325—C327—C328	−158.3 (13)	C323—N307—C319—C320	−3.9 (15)
N310—C325—C327—C331	20.8 (16)	C310—C309—C313—C312	0 (4)
N310—C326—C334—C333	166.7 (13)	C314—N306—C318—C317	−5 (3)
N310—C326—C334—C335	−15 (2)	C315—C316—C317—C318	11 (3)
C320—C321—C324—N308	176.9 (10)	C311—N305—C312—C313	−3 (3)
C320—C321—C324—N309	−0.9 (15)	C317—C316—C315—C314	−11 (3)
C320—C321—C322—C323	−1.2 (18)	C312—N305—C311—C310	−1 (3)
C321—C320—C319—N307	2.0 (15)	C333—C334—C335—C336	−4 (3)
C321—C322—C323—N307	−1 (2)	C305—N301—C301—C302	−4 (3)
C324—N308—C326—N310	0.0 (16)	C332—N312—C336—C335	−4 (3)
C324—N308—C326—C334	178.7 (10)	C331—C327—C328—C329	2 (2)
C324—N309—C325—N310	−3.1 (14)	C318—N306—C314—C315	5 (3)
C324—N309—C325—C327	176.8 (9)	C336—N312—C332—C333	1 (3)
C324—C321—C322—C323	176.7 (11)	C313—C309—C310—C311	−4 (3)
C325—N309—C324—N308	4.7 (15)	C335—C334—C333—C332	1 (3)
C325—N309—C324—C321	−177.6 (8)	C330—N311—C329—C328	−7 (2)
C325—N310—C326—N308	1.3 (16)	Zn43—N306—C314—C315	−170.3 (14)
C325—N310—C326—C334	−177.4 (9)	Zn43—N306—C318—C317	170.7 (14)
C325—C327—C328—C329	−178.6 (10)	Zn43—N307—C319—C320	165.5 (8)
C325—C327—C331—C330	174.6 (15)	Zn43—N307—C323—C322	−167.2 (11)
C326—N308—C324—N309	−3.3 (16)	Zn41^iii—N311—C329—C328	169.5 (12)
C326—N308—C324—C321	179.0 (9)	Zn41^iii—N311—C330—C331	−174.8 (17)
C326—N310—C325—N309	0.4 (14)	Zn41—N301—C301—C302	−171.5 (16)
C326—N310—C325—C327	−179.6 (9)	Zn41—N301—C305—C304	166.3 (17)
C326—C334—C333—C332	179.7 (17)	Zn51^iii—N311—C329—C328	−150 (4)
C326—C334—C335—C336	176.9 (18)	Zn51^iii—N311—C330—C331	165 (3)
C327—C328—C329—N311	5 (2)	Zn51—N301—C301—C302	153.6 (18)
C327—C331—C330—N311	5 (3)	Zn51—N301—C305—C304	−161 (2)
C327—C331—C330—Zn51^iii	106 (10)	Zn42^iv—N312—C332—C333	169.3 (19)
C319—N307—C323—C322	3.2 (18)	Zn42^iv—N312—C336—C335	−168.5 (17)
C319—C320—C321—C324	−177.2 (9)	Zn42—N305—C311—C310	−174.9 (18)
C319—C320—C321—C322	0.6 (16)	Zn42—N305—C312—C313	168.5 (17)
C308—N302—C306—N303	−3 (2)	Zn53—N306—C314—C315	−141.9 (15)
C308—N302—C306—C303	179.5 (15)	Zn53—N306—C318—C317	145.3 (16)
C308—N304—C307—N303	−9 (2)	Zn53—N307—C319—C320	163.7 (10)
C308—N304—C307—C309	172.1 (15)	Zn53—N307—C323—C322	−159.5 (13)

Symmetry codes: (i) x+1/2, −y+3/2, z+1/2; (ii) x, −y+2, z+1/2; (iii) x−1/2, −y+3/2, z−1/2; (iv) x, −y+2, z−1/2.

catena-[bis(mu-2,4,6-tri(pyridin-4-yl)-1,3,5-triazine)-hexaiodo-tri-zinc (4_5_48b)

Crystal data

C36H24I6N12Zn3	F(000) = 5856
Mr = 1582.18	Dx = 1.384 Mg m^−3
Monoclinic, C2/c	Cu Kα radiation, λ = 1.54184 Å
a = 34.3094 (9) Å	Cell parameters from 5596 reflections
b = 15.0823 (3) Å	θ = 2.6–66.0°
c = 29.8583 (10) Å	µ = 20.45 mm^−1
β = 100.538 (3)°	T = 100 K
V = 15190.0 (7) Å^3	Block, colourless
Z = 8	0.11 × 0.08 × 0.05 mm

Data collection

Rigaku 007HF equipped with Varimax confocal mirrors and a UG2 goniometer and HyPix 6000HE detector diffractometer	13821 independent reflections
Radiation source: Rotating anode, Rigaku 007 HF	8597 reflections with I > 2σ(I)
Varimax focusing mirrors monochromator	Rint = 0.050
Detector resolution: 10 pixels mm^-1	θmax = 68.3°, θmin = 2.6°
profile data from ω–scans	h = −36→41
Absorption correction: analytical CrysAlisPro 1.171.41.122a (Rigaku Oxford Diffraction, 2021) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.	k = −18→14
Tmin = 0.211, Tmax = 0.491	l = −35→35
47451 measured reflections

Refinement

Refinement on F^2	Primary atom site location: dual
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.051	H-atom parameters constrained
wR(F^2) = 0.156	w = 1/[σ^2(Fo^2) + (0.0851P)^2] where P = (Fo^2 + 2Fc^2)/3
S = 1.05	(Δ/σ)max = 0.001
13821 reflections	Δρmax = 0.73 e Å^−3
614 parameters	Δρmin = −0.66 e Å^−3
21 restraints

Special details

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 (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
I305	0.61889 (13)	1.2315 (3)	0.55322 (15)	0.1017 (10)	0.481 (19)
I306	0.52466 (6)	1.15562 (17)	0.63929 (8)	0.0734 (12)	0.481 (19)
I301	0.88140 (12)	−0.24051 (18)	0.42659 (16)	0.217 (3)	0.5392
Zn33	0.57899 (12)	1.1273 (4)	0.59376 (16)	0.0561 (13)	0.481 (19)
I404	0.62473 (8)	0.65594 (15)	0.19275 (9)	0.1155 (6)	0.4394
I302	0.84171 (7)	−0.0594 (5)	0.53180 (19)	0.201 (3)	0.5392
I403	0.73001 (8)	0.73295 (17)	0.29390 (11)	0.1299 (7)	0.4394
Zn41	0.86530 (19)	−0.0872 (4)	0.4569 (2)	0.133 (3)	0.5392
Zn42	0.66986 (13)	0.6369 (4)	0.26921 (18)	0.0940 (11)	0.4394
N305	0.61994 (13)	−0.0503 (3)	0.13986 (16)	0.0782 (15)
N312	0.56063 (14)	1.0242 (3)	0.54818 (17)	0.0713 (14)
N302	0.73296 (13)	0.1880 (3)	0.31545 (17)	0.0780 (14)
N308	0.56839 (16)	0.7768 (3)	0.43978 (18)	0.0764 (14)
N303	0.71923 (12)	0.0520 (3)	0.27587 (16)	0.0745 (14)
N309	0.53404 (17)	0.6424 (3)	0.4176 (2)	0.0851 (17)
N304	0.68187 (14)	0.1791 (3)	0.25013 (17)	0.0833 (16)
N310	0.51520 (14)	0.7319 (3)	0.47617 (15)	0.0768 (14)
N311	0.4155 (2)	0.4866 (4)	0.4567 (3)	0.107 (2)
C334	0.54800 (17)	0.8720 (4)	0.49570 (19)	0.0691 (16)
C327	0.47850 (18)	0.5981 (4)	0.4526 (2)	0.081 (2)
C335	0.52485 (17)	0.8914 (4)	0.5269 (2)	0.0727 (17)
H335	0.504007	0.852268	0.530702	0.087*
C326	0.54370 (19)	0.7875 (4)	0.4686 (2)	0.0739 (18)
N301	0.82608 (16)	−0.0304 (3)	0.4051 (2)	0.113 (2)
C336	0.53139 (16)	0.9678 (4)	0.55322 (19)	0.0730 (16)
H336	0.515071	0.980227	0.574947	0.088*
C325	0.51196 (19)	0.6605 (4)	0.4485 (2)	0.082 (2)
C307	0.69043 (16)	0.0948 (3)	0.2474 (2)	0.0740 (17)
N306	0.6865 (2)	0.5031 (3)	0.2782 (3)	0.118 (2)
C309	0.66725 (15)	0.0428 (3)	0.2094 (2)	0.0722 (16)
C308	0.70485 (16)	0.2247 (3)	0.2831 (2)	0.0751 (17)
C306	0.73807 (15)	0.1012 (3)	0.3105 (2)	0.0716 (16)
C310	0.67308 (18)	−0.0442 (4)	0.2032 (2)	0.089 (2)
H310	0.693847	−0.074394	0.222757	0.107*
C331	0.4634 (2)	0.5929 (4)	0.4896 (3)	0.099 (3)
H331	0.474227	0.627822	0.515341	0.118*
C303	0.76868 (16)	0.0558 (4)	0.3437 (2)	0.085 (2)
C311	0.64891 (19)	−0.0903 (4)	0.1685 (2)	0.092 (2)
H311	0.653172	−0.151934	0.165098	0.110*
C324	0.56254 (19)	0.7040 (4)	0.4148 (2)	0.083 (2)
C333	0.5763 (2)	0.9313 (5)	0.4898 (2)	0.092 (2)
H333	0.592410	0.920584	0.467645	0.111*
N307	0.6399 (3)	0.6550 (4)	0.3229 (3)	0.123 (2)
C332	0.5819 (2)	1.0087 (4)	0.5166 (3)	0.092 (2)
H332	0.601444	1.050469	0.511711	0.110*
C321	0.5883 (2)	0.6860 (4)	0.3832 (2)	0.086 (2)
C316	0.69865 (18)	0.3220 (4)	0.2842 (2)	0.0832 (18)
C304	0.79150 (19)	0.1022 (4)	0.3786 (2)	0.095 (2)
H304	0.787754	0.163964	0.382319	0.114*
C330	0.4310 (2)	0.5355 (4)	0.4918 (3)	0.101 (2)
H330	0.420442	0.532533	0.518981	0.121*
C302	0.77482 (19)	−0.0329 (4)	0.3408 (3)	0.111 (3)
H302	0.759476	−0.066890	0.317186	0.133*
C305	0.8204 (2)	0.0552 (4)	0.4083 (3)	0.111 (3)
H305	0.836745	0.086939	0.432030	0.133*
C315	0.7214 (2)	0.3766 (4)	0.3148 (3)	0.123 (3)
H315	0.741405	0.353418	0.338135	0.148*
C313	0.6385 (2)	0.0837 (4)	0.1783 (3)	0.122 (3)
H313	0.633825	0.145470	0.180636	0.146*
C329	0.4306 (3)	0.4928 (6)	0.4208 (4)	0.141 (4)
H329	0.418867	0.457675	0.395475	0.169*
C301	0.8034 (2)	−0.0728 (4)	0.3725 (3)	0.141 (4)
H301	0.806890	−0.135026	0.370493	0.170*
C312	0.6162 (2)	0.0346 (4)	0.1435 (3)	0.124 (3)
H312	0.597445	0.064691	0.121378	0.148*
C322	0.6223 (3)	0.7340 (5)	0.3850 (3)	0.116 (3)
H322	0.627917	0.780608	0.406596	0.139*
C314	0.7143 (3)	0.4683 (5)	0.3107 (4)	0.138 (4)
H314	0.729770	0.507016	0.331939	0.166*
C328	0.4631 (3)	0.5469 (6)	0.4150 (3)	0.132 (3)
H328	0.473420	0.547957	0.387624	0.159*
C320	0.5808 (3)	0.6220 (6)	0.3508 (4)	0.131 (3)
H320	0.557552	0.586712	0.348477	0.157*
C319	0.6066 (4)	0.6081 (7)	0.3215 (4)	0.148 (4)
H319	0.600617	0.563046	0.299047	0.177*
C318	0.6654 (3)	0.4513 (5)	0.2503 (3)	0.142 (4)
H318	0.645074	0.476189	0.227978	0.171*
C323	0.6486 (3)	0.7172 (5)	0.3565 (4)	0.126 (3)
H323	0.672912	0.748826	0.360175	0.151*
C317	0.6706 (3)	0.3598 (4)	0.2507 (3)	0.123 (3)
H317	0.655030	0.323841	0.228175	0.148*
I401	0.88100 (12)	−0.2383 (3)	0.4189 (3)	0.205 (3)	0.4014
Zn	0.8665 (2)	−0.0954 (5)	0.4559 (3)	0.138 (5)	0.4014
I402	0.84124 (16)	−0.0648 (6)	0.5286 (3)	0.219 (4)	0.4014
I405	0.61509 (9)	1.2403 (2)	0.55940 (18)	0.0962 (9)	0.519 (19)
Zn43	0.57935 (17)	1.1199 (5)	0.5963 (2)	0.103 (3)	0.519 (19)
I406	0.52274 (12)	1.1511 (3)	0.63687 (13)	0.151 (3)	0.519 (19)
I304	0.64557 (13)	0.67624 (16)	0.20412 (10)	0.2343 (18)	0.5154
Zn32	0.68354 (16)	0.6406 (3)	0.28336 (19)	0.151 (2)	0.5154
I303	0.74715 (9)	0.71626 (15)	0.31842 (14)	0.2098 (15)	0.5154
I501	0.9013 (4)	−0.2306 (6)	0.3907 (3)	0.080*	0.0594
I502	0.8506 (4)	−0.1148 (6)	0.5072 (3)	0.080*	0.0594
Zn51	0.8778 (6)	−0.1074 (17)	0.4338 (7)	0.080*	0.0594
I503	0.7620 (3)	0.6889 (8)	0.3547 (3)	0.080*	0.0453
I504	0.6776 (3)	0.7097 (8)	0.2281 (3)	0.080*	0.0453
Zn52	0.6965 (8)	0.644 (2)	0.3082 (8)	0.080*	0.0453

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
I305	0.158 (3)	0.0490 (11)	0.0920 (14)	−0.0218 (12)	0.0065 (14)	−0.0013 (8)
I306	0.0695 (16)	0.0739 (14)	0.0703 (12)	0.0142 (10)	−0.0045 (8)	0.0097 (8)
I301	0.213 (3)	0.0450 (10)	0.300 (3)	0.0115 (11)	−0.196 (3)	−0.0040 (14)
Zn33	0.056 (2)	0.0372 (17)	0.0653 (19)	0.0010 (13)	−0.0160 (16)	−0.0007 (13)
I404	0.1726 (13)	0.0523 (7)	0.1075 (9)	0.0138 (7)	−0.0111 (9)	0.0081 (6)
I302	0.0902 (13)	0.302 (6)	0.185 (4)	−0.0342 (17)	−0.0449 (15)	0.142 (4)
I403	0.1310 (13)	0.0515 (9)	0.2044 (19)	−0.0165 (8)	0.0234 (11)	−0.0397 (9)
Zn41	0.115 (4)	0.084 (3)	0.160 (5)	−0.032 (2)	−0.082 (3)	0.060 (3)
Zn42	0.1117 (16)	0.0362 (14)	0.123 (2)	0.0067 (11)	−0.0083 (15)	−0.0096 (13)
N305	0.077 (3)	0.038 (2)	0.100 (3)	0.000 (2)	−0.035 (2)	0.000 (2)
N312	0.070 (3)	0.049 (2)	0.081 (3)	−0.005 (2)	−0.022 (3)	−0.001 (2)
N302	0.075 (3)	0.038 (2)	0.104 (3)	−0.008 (2)	−0.029 (2)	0.001 (2)
N308	0.080 (3)	0.053 (3)	0.082 (3)	0.002 (2)	−0.021 (3)	−0.003 (2)
N303	0.060 (2)	0.041 (2)	0.105 (3)	0.0003 (18)	−0.034 (2)	0.002 (2)
N309	0.086 (3)	0.052 (3)	0.097 (3)	0.008 (3)	−0.036 (3)	−0.013 (3)
N304	0.086 (3)	0.034 (2)	0.108 (3)	−0.001 (2)	−0.040 (3)	0.003 (2)
N310	0.079 (3)	0.054 (3)	0.079 (3)	0.000 (2)	−0.033 (2)	−0.006 (2)
N311	0.093 (4)	0.071 (4)	0.131 (5)	−0.010 (3)	−0.048 (4)	0.009 (4)
C334	0.073 (3)	0.051 (3)	0.071 (3)	−0.007 (3)	−0.020 (3)	−0.003 (3)
C327	0.080 (4)	0.047 (3)	0.094 (4)	0.001 (3)	−0.041 (4)	0.000 (3)
C335	0.067 (3)	0.049 (3)	0.086 (4)	−0.005 (2)	−0.028 (3)	0.002 (3)
C326	0.068 (3)	0.056 (3)	0.082 (4)	−0.005 (3)	−0.027 (3)	−0.004 (3)
N301	0.089 (3)	0.057 (3)	0.157 (5)	−0.025 (3)	−0.067 (4)	0.031 (3)
C336	0.064 (3)	0.064 (3)	0.078 (3)	0.003 (3)	−0.022 (3)	0.004 (3)
C325	0.082 (4)	0.046 (3)	0.096 (4)	−0.001 (3)	−0.043 (4)	−0.004 (3)
C307	0.070 (3)	0.041 (3)	0.095 (4)	−0.006 (2)	−0.028 (3)	0.004 (3)
N306	0.148 (6)	0.035 (3)	0.164 (6)	0.012 (3)	0.013 (5)	−0.001 (3)
C309	0.063 (3)	0.043 (3)	0.095 (4)	−0.005 (2)	−0.026 (3)	0.005 (3)
C308	0.065 (3)	0.046 (3)	0.104 (4)	−0.002 (2)	−0.013 (3)	−0.001 (3)
C306	0.062 (3)	0.041 (3)	0.098 (4)	−0.004 (2)	−0.022 (3)	0.002 (2)
C310	0.084 (4)	0.045 (3)	0.113 (4)	0.010 (3)	−0.047 (3)	−0.006 (3)
C331	0.101 (5)	0.052 (4)	0.117 (5)	−0.020 (3)	−0.050 (4)	0.010 (4)
C303	0.075 (3)	0.044 (3)	0.112 (4)	−0.009 (3)	−0.042 (3)	0.004 (3)
C311	0.104 (4)	0.046 (3)	0.101 (4)	0.003 (3)	−0.048 (4)	−0.003 (3)
C324	0.080 (4)	0.061 (4)	0.093 (4)	0.014 (3)	−0.029 (4)	−0.009 (3)
C333	0.098 (4)	0.082 (5)	0.092 (4)	−0.022 (4)	0.004 (4)	−0.018 (3)
N307	0.189 (8)	0.051 (3)	0.132 (5)	0.028 (4)	0.036 (5)	−0.001 (3)
C332	0.097 (5)	0.070 (4)	0.103 (5)	−0.030 (4)	0.003 (4)	−0.020 (4)
C321	0.100 (4)	0.058 (4)	0.087 (4)	0.009 (3)	−0.019 (4)	0.002 (3)
C316	0.087 (4)	0.041 (3)	0.111 (4)	0.001 (3)	−0.010 (3)	−0.001 (3)
C304	0.098 (4)	0.052 (3)	0.111 (4)	−0.020 (3)	−0.047 (4)	0.018 (3)
C330	0.090 (4)	0.064 (4)	0.124 (5)	−0.004 (3)	−0.045 (4)	0.004 (4)
C302	0.094 (4)	0.038 (3)	0.165 (6)	−0.009 (3)	−0.073 (4)	0.006 (3)
C305	0.103 (4)	0.058 (4)	0.136 (5)	−0.023 (3)	−0.073 (4)	0.018 (4)
C315	0.112 (5)	0.042 (3)	0.190 (8)	0.002 (3)	−0.038 (5)	−0.020 (4)
C313	0.126 (5)	0.042 (3)	0.156 (6)	0.016 (3)	−0.086 (5)	−0.015 (4)
C329	0.127 (7)	0.098 (6)	0.166 (9)	−0.053 (5)	−0.057 (7)	−0.041 (6)
C301	0.108 (5)	0.049 (3)	0.217 (9)	−0.007 (3)	−0.101 (6)	0.005 (4)
C312	0.132 (6)	0.045 (3)	0.151 (6)	0.002 (3)	−0.086 (5)	0.006 (4)
C322	0.151 (8)	0.067 (5)	0.126 (6)	−0.020 (5)	0.016 (6)	−0.022 (4)
C314	0.133 (7)	0.061 (5)	0.207 (10)	−0.022 (5)	−0.006 (7)	−0.041 (6)
C328	0.129 (6)	0.107 (6)	0.142 (7)	−0.035 (5)	−0.024 (5)	−0.044 (5)
C320	0.138 (7)	0.096 (6)	0.155 (8)	−0.007 (6)	0.018 (7)	−0.043 (6)
C319	0.190 (10)	0.083 (6)	0.178 (10)	−0.025 (7)	0.052 (9)	−0.041 (6)
C318	0.198 (10)	0.054 (4)	0.152 (7)	0.032 (5)	−0.029 (7)	−0.017 (5)
C323	0.133 (7)	0.068 (5)	0.178 (9)	−0.013 (5)	0.029 (7)	−0.011 (5)
C317	0.174 (8)	0.044 (3)	0.126 (6)	0.022 (4)	−0.042 (5)	−0.003 (3)
I401	0.108 (2)	0.0699 (19)	0.373 (6)	−0.0139 (12)	−0.121 (3)	0.061 (2)
Zn	0.081 (4)	0.051 (3)	0.236 (10)	−0.016 (2)	−0.097 (5)	0.029 (4)
I402	0.202 (4)	0.226 (5)	0.177 (4)	−0.101 (4)	−0.100 (3)	0.109 (4)
I405	0.0856 (13)	0.0425 (8)	0.140 (2)	0.0020 (7)	−0.0321 (11)	−0.0039 (9)
Zn43	0.121 (4)	0.048 (2)	0.110 (3)	0.0125 (19)	−0.060 (3)	−0.0041 (18)
I406	0.169 (4)	0.129 (3)	0.128 (2)	0.066 (2)	−0.043 (2)	−0.0159 (18)
I304	0.453 (6)	0.0925 (17)	0.187 (3)	0.132 (3)	0.136 (3)	0.0682 (15)
Zn32	0.266 (7)	0.0305 (13)	0.179 (4)	0.014 (3)	0.098 (5)	−0.001 (3)
I303	0.231 (3)	0.0636 (12)	0.378 (5)	−0.0559 (17)	0.168 (3)	−0.083 (2)

Geometric parameters (Å, º)

I305—Zn33	2.533 (5)	C310—H310	0.9500
I306—Zn33	2.536 (4)	C310—C311	1.389 (7)
I301—Zn41	2.579 (7)	C331—H331	0.9500
Zn33—N305^i	2.124 (7)	C331—C330	1.419 (10)
Zn33—N312	2.087 (6)	C303—C304	1.375 (7)
I404—Zn42	2.530 (4)	C303—C302	1.359 (8)
I302—Zn41	2.549 (7)	C311—H311	0.9500
I403—Zn42	2.518 (5)	C324—C321	1.432 (10)
Zn41—N311^ii	2.051 (10)	C333—H333	0.9500
Zn41—N301	2.043 (6)	C333—C332	1.407 (9)
Zn42—N306	2.101 (7)	N307—C319	1.336 (13)
Zn42—N307	2.077 (10)	N307—C323	1.365 (12)
N305—C311	1.331 (6)	N307—Zn32	2.083 (10)
N305—C312	1.294 (7)	N307—Zn52	2.08 (3)
N305—Zn43^iii	2.018 (7)	C332—H332	0.9500
N312—C336	1.344 (8)	C321—C322	1.366 (12)
N312—C332	1.316 (9)	C321—C320	1.358 (11)
N312—Zn43	2.055 (7)	C316—C315	1.364 (9)
N302—C308	1.352 (6)	C316—C317	1.378 (9)
N302—C306	1.332 (7)	C304—H304	0.9500
N308—C326	1.323 (8)	C304—C305	1.396 (7)
N308—C324	1.321 (8)	C330—H330	0.9500
N303—C307	1.344 (6)	C302—H302	0.9500
N303—C306	1.339 (6)	C302—C301	1.372 (8)
N309—C325	1.324 (9)	C305—H305	0.9500
N309—C324	1.362 (9)	C315—H315	0.9500
N304—C307	1.310 (6)	C315—C314	1.406 (10)
N304—C308	1.335 (7)	C313—H313	0.9500
N310—C326	1.339 (9)	C313—C312	1.385 (8)
N310—C325	1.349 (8)	C329—H329	0.9500
N311—C330	1.310 (9)	C329—C328	1.418 (15)
N311—C329	1.277 (13)	C329—Zn51^iv	2.44 (3)
N311—Zn^iv	2.084 (10)	C301—H301	0.9500
N311—Zn51^iv	1.96 (2)	C312—H312	0.9500
C334—C335	1.362 (9)	C322—H322	0.9500
C334—C326	1.503 (8)	C322—C323	1.371 (13)
C334—C333	1.355 (9)	C314—H314	0.9500
C327—C325	1.506 (10)	C328—H328	0.9500
C327—C331	1.306 (11)	C320—H320	0.9500
C327—C328	1.384 (9)	C320—C319	1.373 (15)
C335—H335	0.9500	C319—H319	0.9500
C335—C336	1.389 (8)	C318—H318	0.9500
N301—C305	1.312 (8)	C318—C317	1.391 (9)
N301—C301	1.297 (8)	C323—H323	0.9500
N301—Zn	2.101 (8)	C317—H317	0.9500
N301—Zn51	2.16 (2)	I401—Zn	2.512 (9)
C336—H336	0.9500	Zn—I402	2.522 (11)
C307—C309	1.487 (7)	I405—Zn43	2.551 (7)
N306—C314	1.337 (11)	Zn43—I406	2.514 (7)
N306—C318	1.269 (10)	I304—Zn32	2.541 (6)
N306—Zn32	2.083 (7)	Zn32—I303	2.515 (6)
N306—Zn52	2.31 (3)	I501—Zn51	2.48 (2)
C309—C310	1.345 (7)	I502—Zn51	2.54 (2)
C309—C313	1.371 (7)	I503—Zn52	2.51 (3)
C308—C316	1.483 (7)	I504—Zn52	2.56 (3)
C306—C303	1.474 (6)
I305—Zn33—I306	131.8 (3)	C319—N307—Zn42	116.4 (7)
N305^i—Zn33—I305	107.3 (2)	C319—N307—C323	117.4 (10)
N305^i—Zn33—I306	102.0 (3)	C319—N307—Zn32	128.6 (7)
N312—Zn33—I305	106.0 (3)	C319—N307—Zn52	141.1 (11)
N312—Zn33—I306	108.1 (2)	C323—N307—Zn42	125.8 (8)
N312—Zn33—N305^i	95.7 (3)	C323—N307—Zn32	113.9 (8)
I302—Zn41—I301	125.3 (3)	C323—N307—Zn52	96.9 (10)
N311^ii—Zn41—I301	104.6 (4)	N312—C332—C333	121.2 (6)
N311^ii—Zn41—I302	108.3 (4)	N312—C332—H332	119.4
N301—Zn41—I301	105.3 (3)	C333—C332—H332	119.4
N301—Zn41—I302	108.9 (4)	C322—C321—C324	120.0 (7)
N301—Zn41—N311^ii	102.0 (3)	C320—C321—C324	123.0 (8)
I403—Zn42—I404	122.2 (3)	C320—C321—C322	117.0 (9)
N306—Zn42—I404	109.4 (3)	C315—C316—C308	123.0 (5)
N306—Zn42—I403	109.0 (3)	C315—C316—C317	118.3 (6)
N307—Zn42—I404	112.0 (3)	C317—C316—C308	118.5 (5)
N307—Zn42—I403	101.2 (3)	C303—C304—H304	121.2
N307—Zn42—N306	100.9 (4)	C303—C304—C305	117.6 (6)
C311—N305—Zn33^iii	119.8 (4)	C305—C304—H304	121.2
C311—N305—Zn43^iii	121.6 (4)	N311—C330—C331	120.9 (9)
C312—N305—Zn33^iii	122.2 (3)	N311—C330—H330	119.5
C312—N305—C311	117.9 (4)	C331—C330—H330	119.5
C312—N305—Zn43^iii	120.2 (4)	C303—C302—H302	120.4
C336—N312—Zn33	122.8 (5)	C303—C302—C301	119.2 (5)
C336—N312—Zn43	120.7 (5)	C301—C302—H302	120.4
C332—N312—Zn33	117.3 (4)	N301—C305—C304	123.5 (5)
C332—N312—C336	119.4 (5)	N301—C305—H305	118.2
C332—N312—Zn43	118.9 (4)	C304—C305—H305	118.2
C306—N302—C308	114.5 (4)	C316—C315—H315	121.1
C324—N308—C326	114.7 (6)	C316—C315—C314	117.8 (7)
C306—N303—C307	114.6 (4)	C314—C315—H315	121.1
C325—N309—C324	114.2 (5)	C309—C313—H313	120.1
C307—N304—C308	115.9 (4)	C309—C313—C312	119.8 (5)
C326—N310—C325	112.2 (6)	C312—C313—H313	120.1
Zn41^iv—N311—Zn^iv	3.7 (4)	N311—C329—H329	116.8
C330—N311—Zn41^iv	121.5 (8)	N311—C329—C328	126.3 (8)
C330—N311—Zn^iv	123.6 (8)	N311—C329—Zn51^iv	52.9 (7)
C330—N311—Zn51^iv	146.5 (10)	C328—C329—H329	116.8
C329—N311—Zn41^iv	120.7 (5)	C328—C329—Zn51^iv	176.1 (10)
C329—N311—C330	117.5 (7)	N301—C301—C302	123.8 (6)
C329—N311—Zn^iv	118.9 (6)	N301—C301—H301	118.1
C329—N311—Zn51^iv	95.8 (8)	C302—C301—H301	118.1
C335—C334—C326	122.6 (6)	N305—C312—C313	122.9 (5)
C333—C334—C335	118.0 (6)	N305—C312—H312	118.6
C333—C334—C326	119.5 (7)	C313—C312—H312	118.6
C331—C327—C325	122.1 (6)	C321—C322—H322	118.9
C331—C327—C328	119.9 (7)	C321—C322—C323	122.2 (8)
C328—C327—C325	117.9 (8)	C323—C322—H322	118.9
C334—C335—H335	119.6	N306—C314—C315	122.7 (7)
C334—C335—C336	120.7 (6)	N306—C314—H314	118.7
C336—C335—H335	119.6	C315—C314—H314	118.7
N308—C326—N310	127.4 (6)	C327—C328—C329	114.6 (10)
N308—C326—C334	116.2 (6)	C327—C328—H328	122.7
N310—C326—C334	116.3 (7)	C329—C328—H328	122.7
C305—N301—Zn41	116.4 (4)	C321—C320—H320	119.9
C305—N301—Zn	119.7 (4)	C321—C320—C319	120.2 (10)
C305—N301—Zn51	128.6 (7)	C319—C320—H320	119.9
C301—N301—Zn41	125.6 (5)	N307—C319—C320	123.1 (9)
C301—N301—C305	117.5 (5)	N307—C319—H319	118.5
C301—N301—Zn	122.5 (5)	C320—C319—H319	118.5
C301—N301—Zn51	111.5 (7)	N306—C318—H318	118.4
N312—C336—C335	120.5 (6)	N306—C318—C317	123.3 (8)
N312—C336—H336	119.7	C317—C318—H318	118.4
C335—C336—H336	119.7	N307—C323—C322	120.1 (9)
N309—C325—N310	126.7 (6)	N307—C323—H323	120.0
N309—C325—C327	117.9 (6)	C322—C323—H323	120.0
N310—C325—C327	115.3 (8)	C316—C317—C318	119.3 (7)
N303—C307—C309	117.2 (4)	C316—C317—H317	120.4
N304—C307—N303	125.1 (4)	C318—C317—H317	120.4
N304—C307—C309	117.7 (4)	N311^ii—Zn—N301	99.0 (4)
C314—N306—Zn42	127.7 (6)	N311^ii—Zn—I401	106.9 (5)
C314—N306—Zn32	112.1 (6)	N311^ii—Zn—I402	106.5 (4)
C314—N306—Zn52	92.6 (8)	N301—Zn—I401	104.0 (4)
C318—N306—Zn42	113.5 (6)	N301—Zn—I402	104.5 (4)
C318—N306—C314	118.7 (6)	I401—Zn—I402	131.4 (5)
C318—N306—Zn32	129.2 (6)	N305^i—Zn43—N312	100.1 (3)
C318—N306—Zn52	148.1 (8)	N305^i—Zn43—I405	108.6 (3)
C310—C309—C307	123.2 (4)	N305^i—Zn43—I406	106.8 (3)
C310—C309—C313	117.0 (5)	N312—Zn43—I405	108.2 (3)
C313—C309—C307	119.9 (5)	N312—Zn43—I406	107.3 (3)
N302—C308—C316	118.4 (4)	I406—Zn43—I405	123.4 (3)
N304—C308—N302	124.3 (5)	N306—Zn32—N307	101.3 (4)
N304—C308—C316	117.3 (4)	N306—Zn32—I304	99.5 (3)
N302—C306—N303	125.1 (4)	N306—Zn32—I303	115.6 (3)
N302—C306—C303	118.3 (4)	N307—Zn32—I304	101.9 (3)
N303—C306—C303	116.4 (4)	N307—Zn32—I303	112.1 (3)
C309—C310—H310	119.8	I303—Zn32—I304	123.3 (2)
C309—C310—C311	120.4 (4)	N311^ii—Zn51—N301	101.0 (11)
C311—C310—H310	119.8	N311^ii—Zn51—C329^ii	31.3 (5)
C327—C331—H331	119.6	N311^ii—Zn51—I501	117.9 (10)
C327—C331—C330	120.7 (7)	N311^ii—Zn51—I502	93.0 (9)
C330—C331—H331	119.6	N301—Zn51—C329^ii	100.6 (10)
C304—C303—C306	120.6 (5)	N301—Zn51—I501	121.3 (9)
C302—C303—C306	121.0 (4)	N301—Zn51—I502	87.7 (8)
C302—C303—C304	118.3 (5)	C329^ii—Zn51—I501	93.5 (8)
N305—C311—C310	121.8 (5)	C329^ii—Zn51—I502	124.4 (10)
N305—C311—H311	119.1	I501—Zn51—I502	128.4 (11)
C310—C311—H311	119.1	N306—Zn52—I503	121.0 (12)
N308—C324—N309	124.7 (8)	N306—Zn52—I504	89.9 (8)
N308—C324—C321	118.7 (7)	N307—Zn52—N306	94.4 (11)
N309—C324—C321	116.6 (6)	N307—Zn52—I503	129.9 (12)
C334—C333—H333	120.0	N307—Zn52—I504	94.7 (9)
C334—C333—C332	120.0 (7)	I503—Zn52—I504	117.5 (12)
C332—C333—H333	120.0
Zn33^iii—N305—C311—C310	−171.3 (6)	C306—N303—C307—N304	4.1 (10)
Zn33^iii—N305—C312—C313	168.9 (8)	C306—N303—C307—C309	−177.5 (6)
Zn33—N312—C336—C335	−168.7 (4)	C306—C303—C304—C305	−178.9 (7)
Zn33—N312—C332—C333	168.3 (5)	C306—C303—C302—C301	−179.6 (8)
Zn41^iv—N311—C330—C331	−173.8 (5)	C310—C309—C313—C312	2.0 (13)
Zn41^iv—N311—C329—C328	174.6 (8)	C331—C327—C325—N309	157.9 (6)
Zn41—N301—C305—C304	−172.7 (7)	C331—C327—C325—N310	−24.5 (7)
Zn41—N301—C301—C302	173.6 (8)	C331—C327—C328—C329	1.1 (11)
Zn42—N306—C314—C315	176.4 (8)	C303—C304—C305—N301	−1.6 (13)
Zn42—N306—C318—C317	−178.4 (10)	C303—C302—C301—N301	−1.5 (16)
Zn42—N307—C319—C320	−170.5 (9)	C311—N305—C312—C313	−6.3 (14)
Zn42—N307—C323—C322	167.4 (7)	C324—N308—C326—N310	2.9 (7)
N302—C308—C316—C315	3.6 (11)	C324—N308—C326—C334	−176.7 (4)
N302—C308—C316—C317	178.5 (8)	C324—N309—C325—N310	0.1 (7)
N302—C306—C303—C304	−0.5 (10)	C324—N309—C325—C327	177.3 (4)
N302—C306—C303—C302	178.9 (7)	C324—C321—C322—C323	177.7 (8)
N308—C324—C321—C322	11.9 (9)	C324—C321—C320—C319	179.9 (9)
N308—C324—C321—C320	−168.3 (7)	C333—C334—C335—C336	−2.8 (7)
N303—C307—C309—C310	2.0 (10)	C333—C334—C326—N308	−0.5 (7)
N303—C307—C309—C313	−177.6 (7)	C333—C334—C326—N310	179.9 (5)
N303—C306—C303—C304	175.5 (7)	C332—N312—C336—C335	3.2 (7)
N303—C306—C303—C302	−5.2 (10)	C321—C322—C323—N307	4.8 (14)
N309—C324—C321—C322	−166.5 (6)	C321—C320—C319—N307	0.2 (17)
N309—C324—C321—C320	13.3 (9)	C316—C315—C314—N306	−0.4 (17)
N304—C307—C309—C310	−179.5 (7)	C304—C303—C302—C301	−0.2 (13)
N304—C307—C309—C313	0.9 (10)	C330—N311—C329—C328	0.9 (15)
N304—C308—C316—C315	−176.8 (8)	C330—N311—C329—Zn51^iv	176.1 (11)
N304—C308—C316—C317	−1.8 (11)	C302—C303—C304—C305	1.7 (12)
N311—C329—C328—C327	−1.3 (15)	C305—N301—C301—C302	1.7 (15)
C334—C335—C336—N312	0.3 (7)	C315—C316—C317—C318	−2.5 (15)
C334—C333—C332—N312	1.5 (10)	C313—C309—C310—C311	−4.1 (11)
C327—C331—C330—N311	0.0 (10)	C329—N311—C330—C331	−0.1 (11)
C335—C334—C326—N308	−179.4 (4)	C301—N301—C305—C304	−0.1 (14)
C335—C334—C326—N310	1.0 (7)	C312—N305—C311—C310	4.0 (12)
C335—C334—C333—C332	2.0 (9)	C322—C321—C320—C319	−0.4 (13)
C326—N308—C324—N309	−0.7 (7)	C314—N306—C318—C317	−2.5 (18)
C326—N308—C324—C321	−178.9 (5)	C328—C327—C325—N309	−23.6 (8)
C326—N310—C325—N309	1.6 (7)	C328—C327—C325—N310	153.9 (6)
C326—N310—C325—C327	−175.7 (4)	C328—C327—C331—C330	−0.5 (10)
C326—C334—C335—C336	176.0 (4)	C320—C321—C322—C323	−2.1 (12)
C326—C334—C333—C332	−176.9 (5)	C319—N307—C323—C322	−4.7 (13)
C336—N312—C332—C333	−4.0 (9)	C318—N306—C314—C315	1.1 (17)
C325—N309—C324—N308	−0.6 (7)	C323—N307—C319—C320	2.4 (16)
C325—N309—C324—C321	177.6 (5)	C317—C316—C315—C314	1.2 (14)
C325—N310—C326—N308	−3.3 (7)	Zn^iv—N311—C330—C331	−177.4 (5)
C325—N310—C326—C334	176.3 (4)	Zn^iv—N311—C329—C328	178.2 (8)
C325—C327—C331—C330	177.9 (5)	Zn—N301—C305—C304	−173.7 (7)
C325—C327—C328—C329	−177.4 (7)	Zn—N301—C301—C302	175.2 (9)
C307—N303—C306—N302	−7.0 (9)	Zn43^iii—N305—C311—C310	−169.8 (6)
C307—N303—C306—C303	177.4 (6)	Zn43^iii—N305—C312—C313	167.6 (8)
C307—N304—C308—N302	−6.5 (10)	Zn43—N312—C336—C335	−165.2 (4)
C307—N304—C308—C316	173.9 (6)	Zn43—N312—C332—C333	164.6 (5)
C307—C309—C310—C311	176.3 (7)	Zn32—N306—C314—C315	178.8 (9)
C307—C309—C313—C312	−178.4 (8)	Zn32—N306—C318—C317	−179.8 (9)
N306—C318—C317—C316	3.3 (18)	Zn32—N307—C319—C320	177.3 (8)
C309—C310—C311—N305	1.2 (12)	Zn32—N307—C323—C322	179.6 (7)
C309—C313—C312—N305	3.4 (16)	Zn51^iv—N311—C330—C331	172.8 (14)
C308—N302—C306—N303	3.2 (9)	Zn51^iv—N311—C329—C328	−175.2 (12)
C308—N302—C306—C303	178.8 (6)	Zn51—N301—C305—C304	160.7 (10)
C308—N304—C307—N303	2.2 (10)	Zn51—N301—C301—C302	−162.3 (11)
C308—N304—C307—C309	−176.2 (6)	Zn52—N306—C314—C315	174.3 (12)
C308—C316—C315—C314	176.2 (9)	Zn52—N306—C318—C317	−169.7 (16)
C308—C316—C317—C318	−177.7 (9)	Zn52—N307—C319—C320	151.4 (13)
C306—N302—C308—N304	3.9 (10)	Zn52—N307—C323—C322	−165.8 (11)
C306—N302—C308—C316	−176.5 (6)

Symmetry codes: (i) x, −y+1, z+1/2; (ii) x+1/2, y−1/2, z; (iii) x, −y+1, z−1/2; (iv) x−1/2, y+1/2, z.

catena-[bis(mu-2,4,6-tri(pyridin-4-yl)-1,3,5-triazine)-hexaiodo-tri-zinc cyclohexane solvate (4_5_48c)

Crystal data

C37.024H26.049I6N12Zn3·0.23(C6H12)	F(000) = 6010
Mr = 1615.89	Dx = 1.423 Mg m^−3
Monoclinic, C2/c	Cu Kα radiation, λ = 1.54184 Å
a = 34.3373 (11) Å	Cell parameters from 8602 reflections
b = 15.0894 (3) Å	θ = 2.6–73.9°
c = 29.5872 (11) Å	µ = 20.61 mm^−1
β = 100.291 (3)°	T = 100 K
V = 15083.4 (8) Å^3	Block, colourless
Z = 8	0.21 × 0.11 × 0.06 mm

Data collection

Rigaku 007HF diffractometer equipped with Arc)Sec VHF Varimax confocal mirrors and a UG2 goniometer and HyPix Arc-100 detector	13605 independent reflections
Radiation source: Rotating anode, Rigaku 007 HF	9808 reflections with I > 2σ(I)
Arc)Sec VHF Varimax focusing mirrors monochromator	Rint = 0.035
Detector resolution: 10 pixels mm^-1	θmax = 68.3°, θmin = 2.6°
profile data from ω–scans	h = −40→41
Absorption correction: analytical CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.	k = −18→9
Tmin = 0.149, Tmax = 0.410	l = −35→34
44524 measured reflections

Refinement

Refinement on F^2	Primary atom site location: dual
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.075	H-atom parameters constrained
wR(F^2) = 0.253	w = 1/[σ^2(Fo^2) + (0.1664P)^2 + 23.4188P] where P = (Fo^2 + 2Fc^2)/3
S = 1.05	(Δ/σ)max = 0.001
13605 reflections	Δρmax = 1.49 e Å^−3
733 parameters	Δρmin = −0.92 e Å^−3
251 restraints

Special details

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 (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
I303	0.61502 (9)	−0.23823 (17)	0.05329 (11)	0.0750 (5)	0.5736
I304	0.52522 (8)	−0.1550 (2)	0.13984 (7)	0.0799 (6)	0.5736
I302	0.8771 (2)	−0.2365 (4)	0.4333 (4)	0.219 (4)	0.5378
I406	0.62497 (9)	0.65580 (17)	0.19165 (10)	0.1066 (7)	0.475 (3)
Zn32	0.57973 (15)	−0.1258 (4)	0.09438 (18)	0.0594 (9)	0.5736
I405	0.73014 (9)	0.7318 (2)	0.29477 (14)	0.1205 (9)	0.475 (3)
I301	0.83866 (12)	−0.0421 (3)	0.53720 (15)	0.171 (2)	0.5378
Zn31	0.8633 (3)	−0.0844 (6)	0.4630 (3)	0.122 (2)	0.5378
Zn43	0.66971 (14)	0.6373 (4)	0.26889 (17)	0.0843 (11)	0.475 (3)
N312	0.56042 (19)	1.0242 (4)	0.5492 (2)	0.0713 (15)
N308	0.5661 (2)	0.7773 (4)	0.4400 (2)	0.0802 (18)
N305	0.6200 (2)	−0.0507 (4)	0.1408 (2)	0.0812 (18)
N302	0.73231 (19)	0.1894 (4)	0.3166 (2)	0.0779 (17)
N303	0.71890 (18)	0.0528 (4)	0.2772 (2)	0.0788 (18)
N309	0.5333 (2)	0.6436 (4)	0.4181 (3)	0.086 (2)
N304	0.68188 (19)	0.1803 (4)	0.2510 (3)	0.0800 (18)
N310	0.5139 (2)	0.7330 (4)	0.4768 (2)	0.0787 (18)
N311	0.4153 (3)	0.4862 (6)	0.4583 (4)	0.115 (3)
C335	0.5239 (2)	0.8914 (5)	0.5289 (3)	0.0722 (19)
H335	0.503379	0.852260	0.533690	0.087*
C326	0.5426 (2)	0.7889 (5)	0.4693 (3)	0.073 (2)
C334	0.5470 (2)	0.8719 (5)	0.4968 (3)	0.0729 (19)
C327	0.4780 (3)	0.5992 (5)	0.4536 (3)	0.083 (2)
N301	0.8256 (3)	−0.0291 (5)	0.4079 (4)	0.127 (4)
C308	0.7048 (2)	0.2247 (5)	0.2843 (3)	0.079 (2)
C336	0.5309 (2)	0.9686 (5)	0.5541 (3)	0.0719 (18)
H336	0.514275	0.982856	0.575569	0.086*
N306	0.6863 (3)	0.5026 (5)	0.2788 (4)	0.120 (3)
C325	0.5106 (3)	0.6610 (5)	0.4495 (3)	0.081 (2)
C309	0.6673 (2)	0.0431 (4)	0.2102 (3)	0.074 (2)
C307	0.6909 (2)	0.0939 (5)	0.2483 (3)	0.077 (2)
C333	0.5761 (3)	0.9330 (6)	0.4897 (3)	0.089 (2)
H333	0.592038	0.923753	0.467002	0.106*
C311	0.6495 (3)	−0.0905 (5)	0.1690 (3)	0.089 (3)
H311	0.654091	−0.151882	0.165104	0.107*
C324	0.5613 (3)	0.7031 (6)	0.4151 (3)	0.084 (2)
C316	0.6995 (3)	0.3221 (5)	0.2847 (3)	0.084 (2)
C310	0.6734 (3)	−0.0450 (5)	0.2034 (3)	0.089 (3)
H310	0.694452	−0.075019	0.222640	0.107*
C306	0.7382 (2)	0.1023 (4)	0.3115 (3)	0.076 (2)
C331	0.4624 (3)	0.5945 (6)	0.4912 (4)	0.093 (3)
H331	0.472660	0.630918	0.516773	0.112*
N307	0.6381 (4)	0.6567 (6)	0.3217 (4)	0.117 (3)
C321	0.5875 (3)	0.6870 (6)	0.3825 (3)	0.092 (3)
C303	0.7682 (3)	0.0573 (5)	0.3450 (3)	0.092 (3)
C332	0.5804 (3)	1.0080 (6)	0.5178 (4)	0.091 (2)
H332	0.599836	1.050317	0.513104	0.109*
C304	0.7923 (3)	0.1030 (5)	0.3801 (3)	0.100 (3)
H304	0.789332	0.164967	0.383869	0.121*
C330	0.4312 (3)	0.5368 (6)	0.4941 (5)	0.110 (4)
H330	0.420981	0.533348	0.521882	0.132*
C315	0.7195 (3)	0.3765 (6)	0.3162 (5)	0.111 (4)
H315	0.738061	0.352538	0.340869	0.133*
C302	0.7742 (3)	−0.0330 (5)	0.3426 (4)	0.122 (5)
H302	0.757791	−0.066840	0.319649	0.146*
C305	0.8208 (3)	0.0557 (6)	0.4093 (4)	0.123 (5)
H305	0.838199	0.087927	0.432081	0.147*
C301	0.8034 (3)	−0.0743 (6)	0.3728 (5)	0.132 (5)
H301	0.808219	−0.135645	0.369195	0.159*
C328	0.4617 (4)	0.5500 (9)	0.4147 (5)	0.131 (4)
H328	0.470757	0.555693	0.386297	0.157*
C320	0.5799 (4)	0.6223 (7)	0.3486 (4)	0.113 (3)
H320	0.556433	0.587931	0.345536	0.135*
C322	0.6210 (5)	0.7373 (8)	0.3846 (5)	0.130 (5)
H322	0.626504	0.784572	0.405984	0.156*
C313	0.6396 (3)	0.0840 (5)	0.1777 (4)	0.122 (4)
H313	0.636580	0.146593	0.177972	0.146*
C314	0.7134 (4)	0.4679 (7)	0.3135 (6)	0.130 (5)
H314	0.728120	0.505907	0.335795	0.156*
C319	0.6058 (5)	0.6085 (9)	0.3202 (5)	0.128 (4)
H319	0.600635	0.562150	0.298159	0.154*
C323	0.6467 (5)	0.7173 (8)	0.3546 (6)	0.133 (5)
H323	0.671171	0.748022	0.357729	0.160*
C312	0.6169 (4)	0.0353 (6)	0.1457 (5)	0.141 (6)
H312	0.597026	0.065211	0.124794	0.170*
C318	0.6647 (5)	0.4496 (7)	0.2496 (5)	0.149 (6)
H318	0.643905	0.473506	0.227387	0.179*
C317	0.6715 (5)	0.3596 (7)	0.2507 (4)	0.136 (5)
H317	0.656867	0.322752	0.227691	0.164*
I402	0.8836 (3)	−0.2408 (5)	0.4163 (5)	0.194 (4)	0.4071
Zn41	0.8690 (4)	−0.0969 (8)	0.4519 (4)	0.158 (6)	0.4071
I401	0.84548 (17)	−0.0817 (4)	0.5277 (3)	0.189 (3)	0.4071
I306	0.6482 (3)	0.6756 (3)	0.20396 (17)	0.248 (4)	0.483 (3)
Zn33	0.6854 (3)	0.6407 (3)	0.2850 (3)	0.155 (4)	0.483 (3)
I305	0.74817 (19)	0.7163 (2)	0.3201 (3)	0.224 (3)	0.483 (3)
I502	0.9029 (4)	−0.2311 (8)	0.3937 (4)	0.080*	0.0551
I501	0.8488 (4)	−0.1266 (9)	0.5116 (4)	0.080*	0.0551
Zn51	0.8749 (12)	−0.112 (3)	0.4358 (12)	0.080*	0.0551
I505	0.7621 (5)	0.6945 (13)	0.3523 (5)	0.080*	0.0412 (16)
I506	0.6774 (4)	0.7053 (12)	0.2245 (6)	0.080*	0.0412 (16)
Zn53	0.7014 (12)	0.644 (3)	0.3065 (13)	0.080*	0.0412 (16)
C329	0.4314 (4)	0.4923 (9)	0.4201 (6)	0.135 (5)
H329	0.421252	0.454437	0.395127	0.162*
Zn42	0.5766 (2)	−0.1232 (7)	0.1003 (3)	0.106 (4)	0.3704
I403	0.6160 (2)	−0.2344 (4)	0.0627 (2)	0.144 (3)	0.3704
I404	0.52118 (18)	−0.1522 (5)	0.1407 (2)	0.156 (3)	0.3704
I503	0.6289 (5)	−0.2199 (12)	0.0580 (6)	0.080*	0.056
I504	0.5227 (7)	−0.1721 (13)	0.1486 (9)	0.080*	0.056
Zn52	0.5769 (8)	−0.119 (5)	0.0964 (16)	0.080*	0.056
C809	0.5625 (17)	0.331 (3)	0.2325 (13)	0.118 (12)	0.1707
H80A	0.536990	0.349160	0.240944	0.141*	0.1707
H80B	0.584217	0.356893	0.255314	0.141*	0.1707
C808	0.5659 (15)	0.229 (3)	0.2323 (15)	0.116 (13)	0.1707
H80C	0.591339	0.211962	0.223494	0.139*	0.1707
H80D	0.565432	0.206046	0.263436	0.139*	0.1707
C807	0.5313 (16)	0.190 (3)	0.1980 (16)	0.121 (13)	0.1707
H80E	0.533398	0.124180	0.198302	0.146*	0.1707
H80F	0.505908	0.205968	0.207137	0.146*	0.1707
C812	0.5321 (15)	0.224 (2)	0.1493 (14)	0.107 (11)	0.1707
H81A	0.556292	0.202945	0.138917	0.128*	0.1707
H81B	0.508863	0.201132	0.127785	0.128*	0.1707
C811	0.5313 (12)	0.326 (2)	0.1487 (14)	0.098 (11)	0.1707
H81C	0.505564	0.346947	0.155287	0.117*	0.1707
H81D	0.533760	0.347298	0.117641	0.117*	0.1707
C810	0.5650 (13)	0.366 (2)	0.1842 (15)	0.103 (11)	0.1707
H81E	0.590864	0.349411	0.176301	0.124*	0.1707
H81F	0.562956	0.431364	0.183732	0.124*	0.1707
C801	0.6331 (8)	−0.065 (2)	0.3075 (11)	0.095 (8)	0.2298
H80G	0.657301	−0.056352	0.294245	0.115*	0.2298
H80H	0.638784	−0.111361	0.331505	0.115*	0.2298
C806	0.5999 (10)	−0.098 (3)	0.2698 (12)	0.109 (9)	0.2298
H80I	0.606252	−0.158361	0.260664	0.131*	0.2298
H80J	0.598586	−0.058923	0.242560	0.131*	0.2298
C805	0.5593 (10)	−0.099 (3)	0.2843 (16)	0.127 (11)	0.2298
H80K	0.558787	−0.145257	0.307769	0.153*	0.2298
H80L	0.538604	−0.112491	0.257456	0.153*	0.2298
C804	0.5510 (9)	−0.008 (2)	0.3041 (16)	0.125 (11)	0.2298
H80M	0.524497	−0.007832	0.312842	0.149*	0.2298
H80N	0.551663	0.038960	0.280857	0.149*	0.2298
C803	0.5832 (11)	0.010 (3)	0.3467 (14)	0.143 (12)	0.2298
H80P	0.584845	−0.040816	0.368367	0.171*	0.2298
H80O	0.576771	0.063882	0.362776	0.171*	0.2298
C802	0.6229 (10)	0.021 (3)	0.3295 (17)	0.133 (11)	0.2298
H80Q	0.620614	0.070058	0.306776	0.160*	0.2298
H80R	0.644149	0.036719	0.355601	0.160*	0.2298

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
I303	0.0873 (10)	0.0442 (8)	0.0906 (8)	0.0021 (6)	0.0084 (10)	−0.0028 (6)
I304	0.0845 (10)	0.0856 (15)	0.0673 (10)	−0.0202 (9)	0.0072 (9)	−0.0038 (9)
I302	0.182 (5)	0.0643 (16)	0.327 (7)	−0.007 (2)	−0.183 (5)	0.021 (2)
I406	0.1534 (15)	0.0568 (8)	0.0998 (10)	0.0096 (8)	−0.0038 (10)	0.0081 (6)
Zn32	0.068 (2)	0.0397 (17)	0.0638 (13)	0.0000 (14)	−0.0050 (13)	0.0015 (10)
I405	0.1190 (14)	0.0558 (9)	0.188 (2)	−0.0189 (8)	0.0298 (13)	−0.0377 (10)
I301	0.1002 (13)	0.231 (5)	0.167 (2)	−0.021 (2)	−0.0196 (13)	0.118 (3)
Zn31	0.083 (2)	0.086 (5)	0.168 (4)	−0.030 (2)	−0.056 (3)	0.050 (3)
Zn43	0.1032 (18)	0.0391 (13)	0.104 (2)	0.0029 (11)	0.0006 (16)	−0.0072 (13)
N312	0.075 (4)	0.058 (3)	0.073 (3)	−0.006 (3)	−0.007 (3)	−0.004 (3)
N308	0.088 (4)	0.058 (3)	0.081 (4)	0.003 (3)	−0.021 (4)	−0.005 (3)
N305	0.079 (4)	0.050 (3)	0.098 (4)	0.005 (3)	−0.029 (3)	0.005 (3)
N302	0.073 (3)	0.044 (3)	0.104 (4)	−0.010 (3)	−0.018 (3)	0.003 (3)
N303	0.067 (3)	0.041 (3)	0.111 (5)	−0.004 (2)	−0.032 (3)	0.006 (3)
N309	0.094 (5)	0.058 (4)	0.087 (4)	0.008 (3)	−0.033 (4)	−0.007 (3)
N304	0.077 (4)	0.038 (3)	0.110 (5)	−0.001 (3)	−0.024 (3)	0.010 (3)
N310	0.081 (4)	0.056 (3)	0.083 (4)	−0.002 (3)	−0.029 (3)	−0.002 (3)
N311	0.089 (5)	0.071 (5)	0.158 (8)	−0.013 (4)	−0.055 (6)	0.015 (5)
C335	0.069 (4)	0.057 (4)	0.079 (4)	−0.007 (3)	−0.020 (4)	0.003 (3)
C326	0.079 (5)	0.054 (4)	0.074 (4)	−0.004 (3)	−0.021 (4)	0.000 (3)
C334	0.070 (4)	0.058 (4)	0.078 (4)	0.001 (3)	−0.018 (4)	0.001 (3)
C327	0.077 (5)	0.050 (4)	0.104 (6)	0.001 (3)	−0.036 (5)	0.002 (4)
N301	0.101 (5)	0.063 (4)	0.180 (9)	−0.029 (4)	−0.074 (6)	0.036 (5)
C308	0.078 (4)	0.040 (3)	0.107 (5)	−0.005 (3)	−0.013 (4)	0.003 (3)
C336	0.069 (4)	0.063 (4)	0.076 (4)	0.000 (3)	−0.010 (3)	0.000 (3)
N306	0.140 (8)	0.048 (4)	0.167 (9)	0.009 (4)	0.016 (7)	0.005 (5)
C325	0.088 (5)	0.052 (4)	0.085 (5)	−0.001 (4)	−0.037 (4)	−0.001 (3)
C309	0.068 (4)	0.041 (3)	0.099 (5)	−0.003 (3)	−0.024 (4)	0.001 (3)
C307	0.067 (4)	0.043 (3)	0.108 (5)	−0.008 (3)	−0.021 (4)	0.005 (3)
C333	0.095 (6)	0.069 (5)	0.099 (6)	−0.029 (4)	0.012 (5)	−0.011 (4)
C311	0.094 (5)	0.050 (4)	0.104 (6)	0.006 (4)	−0.032 (5)	−0.004 (4)
C324	0.089 (5)	0.062 (4)	0.086 (5)	0.003 (4)	−0.025 (4)	−0.002 (4)
C316	0.095 (5)	0.042 (4)	0.111 (6)	−0.001 (4)	0.008 (5)	0.005 (4)
C310	0.085 (5)	0.053 (4)	0.110 (6)	0.008 (4)	−0.036 (4)	0.001 (4)
C306	0.070 (4)	0.039 (3)	0.105 (5)	−0.006 (3)	−0.016 (4)	0.004 (3)
C331	0.084 (5)	0.062 (5)	0.118 (7)	−0.017 (4)	−0.026 (5)	0.006 (5)
N307	0.167 (10)	0.060 (4)	0.128 (7)	0.023 (5)	0.040 (7)	−0.004 (4)
C321	0.115 (7)	0.067 (5)	0.088 (5)	0.014 (5)	0.001 (5)	0.005 (4)
C303	0.079 (5)	0.052 (4)	0.121 (6)	−0.013 (3)	−0.043 (5)	0.011 (4)
C332	0.089 (5)	0.067 (5)	0.115 (7)	−0.023 (4)	0.012 (5)	−0.017 (5)
C304	0.110 (6)	0.048 (4)	0.118 (6)	−0.019 (4)	−0.047 (5)	0.016 (4)
C330	0.092 (6)	0.063 (5)	0.150 (9)	−0.012 (4)	−0.043 (6)	0.013 (5)
C315	0.104 (7)	0.049 (4)	0.164 (10)	−0.007 (4)	−0.018 (7)	−0.005 (5)
C302	0.102 (6)	0.041 (4)	0.185 (10)	−0.006 (4)	−0.077 (7)	0.000 (5)
C305	0.115 (7)	0.063 (5)	0.154 (9)	−0.035 (5)	−0.074 (7)	0.026 (5)
C301	0.109 (7)	0.053 (4)	0.194 (11)	−0.009 (5)	−0.080 (8)	0.020 (6)
C328	0.124 (8)	0.113 (9)	0.135 (9)	−0.039 (7)	−0.032 (7)	−0.029 (7)
C320	0.140 (9)	0.083 (7)	0.108 (7)	0.005 (6)	0.004 (7)	−0.024 (6)
C322	0.160 (12)	0.084 (7)	0.154 (11)	−0.041 (7)	0.048 (10)	−0.033 (7)
C313	0.126 (7)	0.038 (4)	0.164 (9)	0.010 (4)	−0.074 (7)	−0.005 (5)
C314	0.123 (9)	0.061 (5)	0.202 (14)	−0.024 (6)	0.018 (9)	−0.036 (7)
C319	0.170 (12)	0.088 (7)	0.131 (10)	−0.009 (8)	0.037 (9)	−0.023 (7)
C323	0.168 (13)	0.076 (7)	0.168 (12)	−0.018 (7)	0.064 (11)	−0.009 (7)
C312	0.150 (9)	0.049 (4)	0.175 (10)	0.004 (5)	−0.107 (9)	0.005 (5)
C318	0.219 (16)	0.054 (5)	0.150 (10)	0.032 (7)	−0.035 (10)	−0.014 (6)
C317	0.200 (13)	0.053 (5)	0.129 (9)	0.024 (6)	−0.045 (9)	0.001 (5)
I402	0.136 (2)	0.0457 (15)	0.343 (10)	−0.0007 (14)	−0.111 (4)	0.023 (3)
Zn41	0.124 (7)	0.057 (3)	0.235 (12)	−0.023 (4)	−0.122 (7)	0.041 (5)
I401	0.129 (3)	0.160 (4)	0.235 (5)	−0.045 (3)	−0.085 (3)	0.102 (3)
I306	0.496 (10)	0.109 (3)	0.177 (4)	0.157 (4)	0.164 (5)	0.077 (2)
Zn33	0.289 (11)	0.0385 (17)	0.165 (6)	0.020 (5)	0.113 (7)	0.004 (4)
I305	0.275 (6)	0.0723 (19)	0.382 (9)	−0.070 (3)	0.219 (6)	−0.088 (3)
C329	0.123 (9)	0.106 (9)	0.154 (11)	−0.045 (7)	−0.037 (8)	−0.037 (8)
Zn42	0.100 (6)	0.059 (4)	0.129 (6)	−0.015 (4)	−0.064 (4)	0.009 (4)
I403	0.150 (4)	0.0526 (17)	0.190 (5)	0.0186 (18)	−0.077 (3)	−0.021 (2)
I404	0.155 (4)	0.142 (5)	0.144 (4)	−0.079 (3)	−0.048 (3)	0.014 (3)
C809	0.11 (3)	0.10 (2)	0.15 (3)	0.00 (2)	0.02 (2)	0.03 (2)
C808	0.10 (3)	0.09 (2)	0.15 (3)	0.00 (2)	0.03 (2)	0.04 (2)
C807	0.11 (3)	0.09 (2)	0.16 (3)	0.00 (2)	0.02 (2)	0.04 (2)
C812	0.09 (2)	0.08 (2)	0.15 (3)	0.013 (17)	0.02 (2)	0.031 (19)
C811	0.07 (2)	0.08 (2)	0.14 (3)	0.011 (16)	0.029 (19)	0.041 (19)
C810	0.09 (2)	0.07 (2)	0.14 (3)	0.026 (17)	0.015 (19)	0.029 (18)
C801	0.13 (2)	0.074 (16)	0.099 (18)	−0.012 (15)	0.054 (15)	0.031 (14)
C806	0.14 (2)	0.084 (19)	0.11 (2)	−0.012 (17)	0.053 (16)	−0.001 (16)
C805	0.13 (2)	0.11 (2)	0.15 (3)	−0.028 (19)	0.053 (19)	−0.01 (2)
C804	0.11 (2)	0.10 (2)	0.18 (3)	−0.019 (18)	0.076 (18)	0.01 (2)
C803	0.14 (2)	0.13 (3)	0.18 (3)	−0.04 (2)	0.085 (19)	−0.04 (2)
C802	0.13 (2)	0.12 (2)	0.17 (3)	−0.043 (18)	0.067 (19)	−0.041 (19)

Geometric parameters (Å, º)

I303—Zn32	2.520 (5)	C303—C302	1.381 (12)
I304—Zn32	2.531 (5)	C332—H332	0.9500
I302—Zn31	2.532 (9)	C304—H304	0.9500
I406—Zn43	2.531 (5)	C304—C305	1.383 (12)
Zn32—N312^i	2.064 (9)	C330—H330	0.9500
Zn32—N305	2.099 (8)	C315—H315	0.9500
I405—Zn43	2.522 (5)	C315—C314	1.396 (15)
I301—Zn31	2.570 (9)	C302—H302	0.9500
Zn31—N311^ii	2.107 (14)	C302—C301	1.370 (12)
Zn31—N301	2.069 (10)	C305—H305	0.9500
Zn43—N306	2.117 (10)	C301—H301	0.9500
Zn43—N307	2.077 (12)	C328—H328	0.9500
N312—C336	1.345 (10)	C328—C329	1.39 (2)
N312—C332	1.274 (12)	C320—H320	0.9500
N312—Zn42^iii	2.128 (13)	C320—C319	1.344 (18)
N312—Zn52^iii	2.01 (8)	C322—H322	0.9500
N308—C326	1.299 (11)	C322—C323	1.392 (19)
N308—C324	1.334 (11)	C313—H313	0.9500
N305—C311	1.335 (9)	C313—C312	1.334 (12)
N305—C312	1.311 (11)	C314—H314	0.9500
N305—Zn42	2.053 (10)	C319—H319	0.9500
N305—Zn52	2.070 (18)	C323—H323	0.9500
N302—C308	1.329 (10)	C312—H312	0.9500
N302—C306	1.343 (9)	C318—H318	0.9500
N303—C307	1.321 (9)	C318—C317	1.379 (14)
N303—C306	1.336 (10)	C317—H317	0.9500
N309—C325	1.342 (13)	I402—Zn41	2.503 (11)
N309—C324	1.332 (12)	Zn41—I401	2.524 (13)
N304—C308	1.326 (10)	I306—Zn33	2.561 (9)
N304—C307	1.346 (9)	Zn33—I305	2.496 (9)
N310—C326	1.344 (11)	I502—Zn51	2.48 (4)
N310—C325	1.345 (10)	I501—Zn51	2.57 (3)
N311—C330	1.341 (15)	I505—Zn53	2.40 (4)
N311—Zn41^iv	2.008 (17)	I506—Zn53	2.59 (4)
N311—Zn51^iv	2.06 (4)	C329—H329	0.9500
N311—C329	1.344 (19)	Zn42—I403	2.535 (10)
C335—H335	0.9500	Zn42—I404	2.460 (10)
C335—C334	1.372 (12)	I503—Zn52	2.74 (4)
C335—C336	1.381 (11)	I504—Zn52	2.74 (4)
C326—C334	1.487 (11)	C809—H80A	0.9900
C334—C333	1.404 (12)	C809—H80B	0.9900
C327—C325	1.478 (13)	C809—C808	1.544 (13)
C327—C331	1.320 (14)	C809—C810	1.537 (13)
C327—C328	1.402 (14)	C808—H80C	0.9900
N301—C305	1.292 (13)	C808—H80D	0.9900
N301—C301	1.355 (13)	C808—C807	1.540 (13)
N301—Zn41	2.067 (12)	C807—H80E	0.9900
N301—Zn51	2.15 (4)	C807—H80F	0.9900
C308—C316	1.482 (10)	C807—C812	1.537 (13)
C336—H336	0.9500	C812—H81A	0.9900
N306—C314	1.358 (18)	C812—H81B	0.9900
N306—C318	1.308 (16)	C812—C811	1.537 (13)
N306—Zn33	2.093 (9)	C811—H81C	0.9900
N306—Zn53	2.31 (5)	C811—H81D	0.9900
C309—C307	1.479 (10)	C811—C810	1.540 (13)
C309—C310	1.367 (11)	C810—H81E	0.9900
C309—C313	1.373 (11)	C810—H81F	0.9900
C333—H333	0.9500	C801—H80G	0.9900
C333—C332	1.397 (12)	C801—H80H	0.9900
C311—H311	0.9500	C801—C806	1.525 (13)
C311—C310	1.373 (11)	C801—C802	1.528 (13)
C324—C321	1.453 (14)	C806—H80I	0.9900
C316—C315	1.337 (14)	C806—H80J	0.9900
C316—C317	1.380 (14)	C806—C805	1.528 (13)
C310—H310	0.9500	C805—H80K	0.9900
C306—C303	1.464 (10)	C805—H80L	0.9900
C331—H331	0.9500	C805—C804	1.536 (13)
C331—C330	1.396 (14)	C804—H80M	0.9900
N307—C319	1.320 (17)	C804—H80N	0.9900
N307—C323	1.330 (17)	C804—C803	1.543 (13)
N307—Zn33	2.123 (12)	C803—H80P	0.9900
N307—Zn53	2.31 (4)	C803—H80O	0.9900
C321—C320	1.389 (14)	C803—C802	1.550 (13)
C321—C322	1.369 (16)	C802—H80Q	0.9900
C303—C304	1.390 (11)	C802—H80R	0.9900
I303—Zn32—I304	127.2 (2)	C327—C328—H328	122.1
N312^i—Zn32—I303	108.3 (3)	C329—C328—C327	115.8 (14)
N312^i—Zn32—I304	106.9 (3)	C329—C328—H328	122.1
N312^i—Zn32—N305	96.9 (3)	C321—C320—H320	120.0
N305—Zn32—I303	111.3 (3)	C319—C320—C321	120.1 (13)
N305—Zn32—I304	102.1 (3)	C319—C320—H320	120.0
I302—Zn31—I301	129.2 (5)	C321—C322—H322	120.9
N311^ii—Zn31—I302	102.8 (5)	C321—C322—C323	118.2 (11)
N311^ii—Zn31—I301	110.1 (6)	C323—C322—H322	120.9
N301—Zn31—I302	102.8 (5)	C309—C313—H313	120.2
N301—Zn31—I301	108.5 (5)	C312—C313—C309	119.5 (7)
N301—Zn31—N311^ii	99.4 (5)	C312—C313—H313	120.2
I405—Zn43—I406	123.1 (3)	N306—C314—C315	120.0 (11)
N306—Zn43—I406	109.7 (4)	N306—C314—H314	120.0
N306—Zn43—I405	108.3 (4)	C315—C314—H314	120.0
N307—Zn43—I406	110.4 (4)	N307—C319—C320	122.5 (12)
N307—Zn43—I405	101.8 (4)	N307—C319—H319	118.8
N307—Zn43—N306	101.3 (5)	C320—C319—H319	118.8
Zn32^iii—N312—Zn42^iii	5.9 (3)	N307—C323—C322	122.2 (13)
C336—N312—Zn32^iii	123.6 (6)	N307—C323—H323	118.9
C336—N312—Zn42^iii	117.8 (6)	C322—C323—H323	118.9
C336—N312—Zn52^iii	119.5 (9)	N305—C312—C313	125.1 (8)
C332—N312—Zn32^iii	117.5 (6)	N305—C312—H312	117.4
C332—N312—C336	118.4 (7)	C313—C312—H312	117.4
C332—N312—Zn42^iii	123.2 (6)	N306—C318—H318	119.6
C332—N312—Zn52^iii	121.5 (9)	N306—C318—C317	120.8 (12)
C326—N308—C324	116.8 (8)	C317—C318—H318	119.6
C311—N305—Zn32	120.2 (5)	C316—C317—H317	119.5
C311—N305—Zn42	121.0 (6)	C318—C317—C316	120.9 (11)
C311—N305—Zn52	123 (2)	C318—C317—H317	119.5
C312—N305—Zn32	123.4 (5)	N311^ii—Zn41—N301	102.8 (6)
C312—N305—C311	116.3 (7)	N311^ii—Zn41—I402	111.5 (7)
C312—N305—Zn42	121.8 (6)	N311^ii—Zn41—I401	103.6 (7)
C312—N305—Zn52	120 (2)	N301—Zn41—I402	109.8 (6)
C308—N302—C306	114.4 (6)	N301—Zn41—I401	101.9 (6)
C307—N303—C306	115.7 (6)	I402—Zn41—I401	124.9 (7)
C324—N309—C325	115.5 (7)	N306—Zn33—N307	100.5 (5)
C308—N304—C307	114.9 (6)	N306—Zn33—I306	97.8 (4)
C326—N310—C325	113.3 (8)	N306—Zn33—I305	117.7 (5)
C330—N311—Zn31^iv	117.6 (11)	N307—Zn33—I306	99.0 (4)
C330—N311—Zn41^iv	129.2 (12)	N307—Zn33—I305	114.7 (4)
C330—N311—Zn51^iv	145.1 (14)	I305—Zn33—I306	123.1 (3)
C330—N311—C329	117.2 (10)	N311^ii—Zn51—N301	98.4 (17)
C329—N311—Zn31^iv	124.8 (8)	N311^ii—Zn51—I502	112.6 (16)
C329—N311—Zn41^iv	113.7 (9)	N311^ii—Zn51—I501	95.8 (14)
C329—N311—Zn51^iv	97.6 (11)	N301—Zn51—I502	125.3 (17)
C334—C335—H335	120.3	N301—Zn51—I501	90.7 (13)
C334—C335—C336	119.4 (7)	I502—Zn51—I501	127.1 (17)
C336—C335—H335	120.3	N306—Zn53—I505	128 (2)
N308—C326—N310	125.9 (7)	N306—Zn53—I506	89.1 (13)
N308—C326—C334	117.7 (7)	N307—Zn53—N306	89.2 (15)
N310—C326—C334	116.3 (8)	N307—Zn53—I505	128.2 (19)
C335—C334—C326	123.1 (7)	N307—Zn53—I506	89.9 (14)
C335—C334—C333	118.5 (7)	I505—Zn53—I506	120.9 (18)
C333—C334—C326	118.4 (8)	N311—C329—C328	124.7 (11)
C331—C327—C325	122.0 (8)	N311—C329—H329	117.7
C331—C327—C328	120.1 (10)	C328—C329—H329	117.7
C328—C327—C325	117.7 (11)	N312^i—Zn42—I403	104.1 (4)
C305—N301—Zn31	116.0 (7)	N312^i—Zn42—I404	110.1 (5)
C305—N301—C301	117.8 (8)	N305—Zn42—N312^i	96.4 (5)
C305—N301—Zn41	123.4 (7)	N305—Zn42—I403	102.8 (4)
C305—N301—Zn51	131.2 (12)	N305—Zn42—I404	110.8 (5)
C301—N301—Zn31	126.0 (7)	I404—Zn42—I403	128.0 (5)
C301—N301—Zn41	118.5 (8)	N312^i—Zn52—N305	100 (3)
C301—N301—Zn51	107.4 (12)	N312^i—Zn52—I503	103.3 (15)
N302—C308—C316	117.7 (7)	N312^i—Zn52—I504	117.8 (19)
N304—C308—N302	125.6 (6)	N305—Zn52—I503	95.4 (12)
N304—C308—C316	116.6 (7)	N305—Zn52—I504	105.5 (14)
N312—C336—C335	121.9 (8)	I504—Zn52—I503	129 (3)
N312—C336—H336	119.1	H80A—C809—H80B	108.4
C335—C336—H336	119.1	C808—C809—H80A	110.0
C314—N306—Zn43	127.3 (8)	C808—C809—H80B	110.0
C314—N306—Zn33	109.7 (8)	C810—C809—H80A	110.0
C314—N306—Zn53	90.5 (12)	C810—C809—H80B	110.0
C318—N306—Zn43	112.8 (8)	C810—C809—C808	108 (2)
C318—N306—C314	119.6 (9)	C809—C808—H80C	109.7
C318—N306—Zn33	130.5 (9)	C809—C808—H80D	109.7
C318—N306—Zn53	149.8 (13)	H80C—C808—H80D	108.2
N309—C325—N310	125.2 (8)	C807—C808—C809	109.9 (19)
N309—C325—C327	118.3 (7)	C807—C808—H80C	109.7
N310—C325—C327	116.5 (10)	C807—C808—H80D	109.7
C310—C309—C307	122.5 (6)	C808—C807—H80E	109.6
C310—C309—C313	116.1 (7)	C808—C807—H80F	109.6
C313—C309—C307	121.2 (6)	H80E—C807—H80F	108.1
N303—C307—N304	124.3 (7)	C812—C807—C808	110.2 (19)
N303—C307—C309	119.1 (6)	C812—C807—H80E	109.6
N304—C307—C309	116.6 (6)	C812—C807—H80F	109.6
C334—C333—H333	121.7	C807—C812—H81A	109.6
C332—C333—C334	116.6 (9)	C807—C812—H81B	109.6
C332—C333—H333	121.7	H81A—C812—H81B	108.1
N305—C311—H311	119.2	C811—C812—C807	110.3 (18)
N305—C311—C310	121.7 (7)	C811—C812—H81A	109.6
C310—C311—H311	119.2	C811—C812—H81B	109.6
N308—C324—C321	118.5 (9)	C812—C811—H81C	109.2
N309—C324—N308	123.3 (10)	C812—C811—H81D	109.2
N309—C324—C321	118.2 (8)	C812—C811—C810	111.9 (18)
C315—C316—C308	124.4 (8)	H81C—C811—H81D	107.9
C315—C316—C317	117.5 (8)	C810—C811—H81C	109.2
C317—C316—C308	118.1 (8)	C810—C811—H81D	109.2
C309—C310—C311	120.5 (7)	C809—C810—C811	110.0 (18)
C309—C310—H310	119.7	C809—C810—H81E	109.7
C311—C310—H310	119.7	C809—C810—H81F	109.7
N302—C306—C303	118.6 (7)	C811—C810—H81E	109.7
N303—C306—N302	124.7 (6)	C811—C810—H81F	109.7
N303—C306—C303	116.7 (6)	H81E—C810—H81F	108.2
C327—C331—H331	119.4	H80G—C801—H80H	107.8
C327—C331—C330	121.1 (10)	C806—C801—H80G	109.0
C330—C331—H331	119.4	C806—C801—H80H	109.0
C319—N307—Zn43	116.5 (9)	C806—C801—C802	112.9 (19)
C319—N307—C323	118.6 (12)	C802—C801—H80G	109.0
C319—N307—Zn33	129.4 (9)	C802—C801—H80H	109.0
C319—N307—Zn53	139.7 (14)	C801—C806—H80I	108.9
C323—N307—Zn43	124.8 (10)	C801—C806—H80J	108.9
C323—N307—Zn33	111.2 (10)	C801—C806—C805	113.3 (17)
C323—N307—Zn53	96.1 (14)	H80I—C806—H80J	107.7
C320—C321—C324	122.6 (11)	C805—C806—H80I	108.9
C322—C321—C324	119.4 (9)	C805—C806—H80J	108.9
C322—C321—C320	118.0 (11)	C806—C805—H80K	109.7
C304—C303—C306	122.0 (7)	C806—C805—H80L	109.7
C302—C303—C306	121.0 (7)	C806—C805—C804	109.8 (17)
C302—C303—C304	117.0 (7)	H80K—C805—H80L	108.2
N312—C332—C333	125.1 (8)	C804—C805—H80K	109.7
N312—C332—H332	117.5	C804—C805—H80L	109.7
C333—C332—H332	117.5	C805—C804—H80M	110.1
C303—C304—H304	120.9	C805—C804—H80N	110.1
C305—C304—C303	118.2 (8)	C805—C804—C803	108.1 (18)
C305—C304—H304	120.9	H80M—C804—H80N	108.4
N311—C330—C331	120.9 (13)	C803—C804—H80M	110.1
N311—C330—H330	119.5	C803—C804—H80N	110.1
C331—C330—H330	119.5	C804—C803—H80P	110.3
C316—C315—H315	119.6	C804—C803—H80O	110.3
C316—C315—C314	120.8 (11)	C804—C803—C802	107.1 (18)
C314—C315—H315	119.6	H80P—C803—H80O	108.5
C303—C302—H302	119.6	C802—C803—H80P	110.3
C301—C302—C303	120.9 (8)	C802—C803—H80O	110.3
C301—C302—H302	119.6	C801—C802—C803	108.9 (17)
N301—C305—C304	124.7 (8)	C801—C802—H80Q	109.9
N301—C305—H305	117.6	C801—C802—H80R	109.9
C304—C305—H305	117.6	C803—C802—H80Q	109.9
N301—C301—C302	121.1 (9)	C803—C802—H80R	109.9
N301—C301—H301	119.4	H80Q—C802—H80R	108.3
C302—C301—H301	119.4
Zn32^iii—N312—C336—C335	−166.8 (5)	C310—C309—C313—C312	9 (2)
Zn32^iii—N312—C332—C333	167.9 (8)	C306—N302—C308—N304	5.3 (14)
Zn32—N305—C311—C310	−172.1 (8)	C306—N302—C308—C316	−173.7 (8)
Zn32—N305—C312—C313	173.3 (13)	C306—N303—C307—N304	1.5 (14)
Zn31^iv—N311—C330—C331	−171.4 (7)	C306—N303—C307—C309	−178.1 (8)
Zn31^iv—N311—C329—C328	168.9 (11)	C306—C303—C304—C305	−177.8 (11)
Zn31—N301—C305—C304	−168.9 (11)	C306—C303—C302—C301	177.2 (13)
Zn31—N301—C301—C302	168.0 (12)	C331—C327—C325—N309	158.7 (8)
Zn43—N306—C314—C315	176.8 (10)	C331—C327—C325—N310	−24.1 (11)
Zn43—N306—C318—C317	179.3 (14)	C331—C327—C328—C329	−5.4 (17)
Zn43—N307—C319—C320	−171.2 (11)	C321—C320—C319—N307	−3 (2)
Zn43—N307—C323—C322	169.2 (11)	C321—C322—C323—N307	6 (2)
N308—C326—C334—C335	−179.9 (6)	C303—C304—C305—N301	−4 (2)
N308—C326—C334—C333	0.0 (10)	C303—C302—C301—N301	4 (2)
N308—C324—C321—C320	−166.2 (9)	C332—N312—C336—C335	5.5 (11)
N308—C324—C321—C322	13.3 (14)	C304—C303—C302—C301	−2 (2)
N305—C311—C310—C309	0.8 (17)	C330—N311—C329—C328	−3 (2)
N302—C308—C316—C315	−2.5 (16)	C315—C316—C317—C318	0 (2)
N302—C308—C316—C317	178.7 (11)	C302—C303—C304—C305	1.1 (18)
N302—C306—C303—C304	−4.2 (15)	C305—N301—C301—C302	−6 (2)
N302—C306—C303—C302	176.9 (11)	C301—N301—C305—C304	6 (2)
N303—C306—C303—C304	174.9 (10)	C328—C327—C325—N309	−26.3 (12)
N303—C306—C303—C302	−4.0 (16)	C328—C327—C325—N310	150.9 (9)
N309—C324—C321—C320	12.8 (13)	C328—C327—C331—C330	4.0 (14)
N309—C324—C321—C322	−167.6 (10)	C320—C321—C322—C323	−4 (2)
N304—C308—C316—C315	178.5 (11)	C322—C321—C320—C319	2.4 (18)
N304—C308—C316—C317	−0.4 (15)	C313—C309—C307—N303	−175.9 (11)
N310—C326—C334—C335	1.1 (10)	C313—C309—C307—N304	4.5 (15)
N310—C326—C334—C333	−179.0 (7)	C313—C309—C310—C311	−7.7 (16)
C335—C334—C333—C332	2.8 (12)	C314—N306—C318—C317	−7 (3)
C326—N308—C324—N309	2.1 (11)	C319—N307—C323—C322	−6 (2)
C326—N308—C324—C321	−178.9 (7)	C323—N307—C319—C320	5 (2)
C326—N310—C325—N309	0.7 (10)	C312—N305—C311—C310	4.8 (17)
C326—N310—C325—C327	−176.2 (6)	C318—N306—C314—C315	4 (2)
C326—C334—C333—C332	−177.1 (8)	C317—C316—C315—C314	−2.8 (19)
C334—C335—C336—N312	−2.0 (10)	Zn41^iv—N311—C330—C331	−176.6 (8)
C334—C333—C332—N312	0.7 (15)	Zn41^iv—N311—C329—C328	175.0 (13)
C327—C331—C330—N311	−1.8 (14)	Zn41—N301—C305—C304	179.4 (12)
C327—C328—C329—N311	5 (2)	Zn41—N301—C301—C302	179.9 (13)
C308—N302—C306—N303	0.3 (13)	Zn33—N306—C314—C315	−179.5 (11)
C308—N302—C306—C303	179.4 (9)	Zn33—N306—C318—C317	177.2 (13)
C308—N304—C307—N303	3.3 (14)	Zn33—N307—C319—C320	174.0 (10)
C308—N304—C307—C309	−177.1 (8)	Zn33—N307—C323—C322	−177.5 (12)
C308—C316—C315—C314	178.4 (11)	Zn51^iv—N311—C330—C331	175 (2)
C308—C316—C317—C318	178.8 (15)	Zn51^iv—N311—C329—C328	−179.9 (18)
C336—N312—C332—C333	−4.8 (14)	Zn51—N301—C305—C304	161.6 (15)
C336—C335—C334—C326	177.7 (6)	Zn51—N301—C301—C302	−167.4 (16)
C336—C335—C334—C333	−2.1 (11)	Zn53—N306—C314—C315	−179.3 (16)
N306—C318—C317—C316	5 (3)	Zn53—N306—C318—C317	179 (2)
C325—N309—C324—N308	−2.6 (11)	Zn53—N307—C319—C320	150.8 (18)
C325—N309—C324—C321	178.4 (7)	Zn53—N307—C323—C322	−165.0 (17)
C325—N310—C326—N308	−1.3 (10)	C329—N311—C330—C331	1.3 (15)
C325—N310—C326—C334	177.6 (6)	Zn42^iii—N312—C336—C335	−165.7 (6)
C325—C327—C331—C330	178.8 (8)	Zn42^iii—N312—C332—C333	165.8 (8)
C325—C327—C328—C329	179.5 (11)	Zn42—N305—C311—C310	−165.1 (9)
C309—C313—C312—N305	−4 (3)	Zn42—N305—C312—C313	166.3 (14)
C307—N303—C306—N302	−3.4 (13)	Zn52^iii—N312—C336—C335	−165.7 (9)
C307—N303—C306—C303	177.5 (9)	Zn52^iii—N312—C332—C333	166.2 (11)
C307—N304—C308—N302	−7.0 (14)	Zn52—N305—C311—C310	−168.5 (13)
C307—N304—C308—C316	171.9 (8)	Zn52—N305—C312—C313	170.1 (18)
C307—C309—C310—C311	176.8 (10)	C809—C808—C807—C812	60 (4)
C307—C309—C313—C312	−175.4 (13)	C808—C809—C810—C811	59 (4)
C311—N305—C312—C313	−4 (2)	C808—C807—C812—C811	−56 (4)
C324—N308—C326—N310	−0.1 (11)	C807—C812—C811—C810	55 (4)
C324—N308—C326—C334	−178.9 (6)	C812—C811—C810—C809	−57 (4)
C324—N309—C325—N310	1.0 (10)	C810—C809—C808—C807	−62 (4)
C324—N309—C325—C327	178.0 (6)	C801—C806—C805—C804	52 (4)
C324—C321—C320—C319	−178.1 (11)	C806—C801—C802—C803	54 (4)
C324—C321—C322—C323	176.6 (12)	C806—C805—C804—C803	−61 (4)
C316—C315—C314—N306	1 (2)	C805—C804—C803—C802	67 (3)
C310—C309—C307—N303	−0.6 (14)	C804—C803—C802—C801	−63 (4)
C310—C309—C307—N304	179.8 (9)	C802—C801—C806—C805	−49 (4)

Symmetry codes: (i) x, −y+1, z−1/2; (ii) x+1/2, y−1/2, z; (iii) x, −y+1, z+1/2; (iv) x−1/2, y+1/2, z.

catena-[bis(mu-2,4,6-tri(pyridin-4-yl)-1,3,5-triazine)-hexaiodo-tri-zinc (4_10_24a)

Crystal data

C36H24I6N12Zn3	F(000) = 5856
Mr = 1582.18	Dx = 1.420 Mg m^−3
Monoclinic, C2/c	Cu Kα radiation, λ = 1.54184 Å
a = 33.994 (5) Å	Cell parameters from 3407 reflections
b = 15.0640 (7) Å	θ = 2.6–67.9°
c = 29.295 (5) Å	µ = 20.99 mm^−1
β = 99.334 (15)°	T = 100 K
V = 14803 (3) Å^3	Block, colourless
Z = 8	0.17 × 0.15 × 0.07 mm

Data collection

Rigaku 007HF equipped with Varimax confocal mirrors and a UG2 goniometer and HyPix 6000HE detector diffractometer	13329 independent reflections
Radiation source: Rotating anode, Rigaku 007 HF	6347 reflections with I > 2σ(I)
Varimax focusing mirrors monochromator	Rint = 0.113
Detector resolution: 10 pixels mm^-1	θmax = 68.3°, θmin = 2.6°
profile data from ω–scans	h = −40→40
Absorption correction: analytical CrysAlisPro 1.171.41.89a (Rigaku Oxford Diffraction, 2020) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.	k = −9→18
Tmin = 0.088, Tmax = 0.337	l = −35→35
43344 measured reflections

Refinement

Refinement on F^2	Primary atom site location: dual
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.122	H-atom parameters constrained
wR(F^2) = 0.422	w = 1/[σ^2(Fo^2) + (0.2P)^2] where P = (Fo^2 + 2Fc^2)/3
S = 1.27	(Δ/σ)max < 0.001
13329 reflections	Δρmax = 0.97 e Å^−3
418 parameters	Δρmin = −0.79 e Å^−3
72 restraints

Special details

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 (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
I401	0.6183 (2)	−0.2349 (4)	0.0547 (2)	0.097 (3)	0.275 (13)
I402	0.52551 (18)	−0.1631 (4)	0.14347 (17)	0.084 (2)	0.275 (13)
I303	0.8704 (3)	−0.2362 (4)	0.4456 (4)	0.274 (6)	0.489
Zn41	0.5784 (3)	−0.1254 (6)	0.0956 (3)	0.065 (3)	0.275 (13)
I305	0.62648 (16)	0.65502 (16)	0.19246 (12)	0.1824 (19)	0.565 (7)
I306	0.73131 (14)	0.72822 (14)	0.29791 (18)	0.1829 (19)	0.565 (7)
I304	0.8312 (2)	−0.0349 (6)	0.5469 (4)	0.245 (4)	0.489
Zn32	0.8569 (5)	−0.0807 (8)	0.4736 (6)	0.177 (5)	0.489
Zn33	0.6694 (2)	0.6373 (2)	0.2714 (2)	0.146 (2)	0.565 (7)
N311	0.4137 (7)	0.4823 (10)	0.4624 (10)	0.195 (7)
N309	0.5314 (5)	0.6454 (7)	0.4215 (6)	0.146 (4)
N308	0.5631 (5)	0.7806 (8)	0.4432 (6)	0.146 (4)
N302	0.6747 (7)	0.1740 (11)	0.2573 (10)	0.105 (5)	0.505 (12)
N304	0.7247 (7)	0.1816 (11)	0.3222 (10)	0.105 (5)	0.505 (12)
N301	0.6132 (9)	−0.0583 (11)	0.1479 (13)	0.128 (5)	0.505 (12)
N303	0.7111 (7)	0.0471 (11)	0.2835 (10)	0.105 (5)	0.505 (12)
N310	0.5122 (5)	0.7358 (7)	0.4796 (6)	0.146 (4)
C325	0.5094 (7)	0.6627 (9)	0.4541 (8)	0.146 (4)
C327	0.4770 (8)	0.5997 (13)	0.4567 (12)	0.195 (7)
C331	0.4598 (8)	0.5950 (13)	0.4924 (11)	0.195 (7)
H331	0.468670	0.632859	0.517960	0.233*
C313	0.7850 (16)	0.1059 (17)	0.3870 (19)	0.169 (9)	0.505 (12)
H313	0.779644	0.166734	0.391902	0.203*	0.505 (12)
C324	0.5607 (6)	0.7062 (9)	0.4166 (7)	0.146 (4)
C308	0.6944 (8)	0.2232 (11)	0.2932 (11)	0.105 (5)	0.505 (12)
C307	0.7298 (8)	0.0979 (12)	0.3196 (11)	0.105 (5)	0.505 (12)
C306	0.6840 (8)	0.0868 (11)	0.2561 (11)	0.105 (5)	0.505 (12)
C309	0.763 (2)	0.0600 (18)	0.349 (2)	0.169 (9)	0.505 (12)
C303	0.6600 (9)	0.0358 (12)	0.2182 (12)	0.128 (5)	0.505 (12)
C316	0.695 (2)	0.3221 (12)	0.284 (2)	0.148 (5)	0.505 (12)
C321	0.5863 (6)	0.6891 (10)	0.3843 (6)	0.191 (5)
C322	0.6207 (6)	0.7395 (9)	0.3858 (6)	0.191 (5)
H322	0.626414	0.785777	0.407894	0.229*
C323	0.6467 (5)	0.7223 (8)	0.3549 (7)	0.191 (5)
H323	0.670275	0.756707	0.355862	0.229*
N307	0.6384 (6)	0.6546 (9)	0.3225 (6)	0.191 (5)
C319	0.6039 (6)	0.6042 (8)	0.3210 (6)	0.191 (5)
H319	0.598220	0.557893	0.298916	0.229*
C320	0.5779 (5)	0.6214 (9)	0.3519 (7)	0.191 (5)
H320	0.554359	0.586962	0.350948	0.229*
C330	0.4297 (7)	0.5387 (11)	0.4951 (11)	0.195 (7)
H330	0.418763	0.539139	0.522985	0.233*
N306	0.6756 (12)	0.4980 (13)	0.2788 (13)	0.148 (5)	0.505 (12)
C312	0.8141 (19)	0.0639 (18)	0.416 (2)	0.169 (9)	0.505 (12)
H312	0.833681	0.099487	0.434347	0.203*	0.505 (12)
C302	0.6654 (9)	−0.0514 (12)	0.2128 (13)	0.128 (5)	0.505 (12)
H302	0.684843	−0.081021	0.234493	0.153*	0.505 (12)
C328	0.4649 (7)	0.5464 (11)	0.4222 (11)	0.195 (7)
H328	0.477251	0.546225	0.395298	0.233*
C318	0.7076 (15)	0.4717 (15)	0.3086 (17)	0.148 (5)	0.505 (12)
H318	0.722331	0.513340	0.328851	0.178*	0.505 (12)
C301	0.6435 (9)	−0.1021 (13)	0.1759 (12)	0.128 (5)	0.505 (12)
H301	0.649458	−0.162617	0.171047	0.153*	0.505 (12)
C317	0.7196 (15)	0.3795 (14)	0.3097 (16)	0.148 (5)	0.505 (12)
H317	0.743868	0.360206	0.327631	0.178*	0.505 (12)
C311	0.7963 (15)	−0.0710 (17)	0.3865 (17)	0.169 (9)	0.505 (12)
H311	0.800700	−0.133290	0.386251	0.203*	0.505 (12)
C310	0.7681 (16)	−0.0347 (16)	0.3510 (18)	0.169 (9)	0.505 (12)
H310	0.753035	−0.071982	0.328528	0.203*	0.505 (12)
C305	0.6055 (10)	0.0266 (13)	0.1557 (12)	0.128 (5)	0.505 (12)
H305	0.582831	0.054038	0.137965	0.153*	0.505 (12)
C304	0.6303 (9)	0.0765 (13)	0.1897 (12)	0.128 (5)	0.505 (12)
H304	0.626017	0.138494	0.192527	0.153*	0.505 (12)
I301	0.61389 (17)	−0.23808 (19)	0.0625 (3)	0.235 (4)	0.725 (13)
Zn31	0.5769 (2)	−0.1262 (4)	0.1033 (3)	0.194 (5)	0.725 (13)
I302	0.5196 (2)	−0.1574 (4)	0.1453 (2)	0.247 (4)	0.725 (13)
I403	0.8876 (3)	−0.2410 (3)	0.4133 (4)	0.314 (8)	0.511
Zn42	0.8699 (4)	−0.0978 (6)	0.4513 (6)	0.226 (8)	0.511
I404	0.8438 (3)	−0.0847 (5)	0.5274 (4)	0.304 (7)	0.511
N305	0.8173 (12)	−0.0239 (16)	0.4205 (14)	0.169 (9)	0.505 (12)
I406	0.7610 (3)	0.7080 (3)	0.3353 (4)	0.254 (5)	0.435 (7)
Zn43	0.6977 (4)	0.6448 (4)	0.2919 (4)	0.189 (5)	0.435 (7)
I405	0.6670 (4)	0.6907 (4)	0.2114 (3)	0.283 (7)	0.435 (7)
C334	0.5458 (6)	0.8758 (9)	0.4989 (7)	0.123 (3)
C335	0.5224 (6)	0.8936 (9)	0.5325 (7)	0.123 (3)
H335	0.502032	0.853340	0.537565	0.148*
C326	0.5411 (7)	0.7941 (9)	0.4725 (8)	0.146 (4)
C336	0.5291 (5)	0.9707 (9)	0.5588 (7)	0.123 (3)
H336	0.512057	0.984119	0.580548	0.148*
C333	0.5765 (5)	0.9340 (9)	0.4919 (7)	0.123 (3)
H333	0.592829	0.925258	0.468834	0.148*
C329	0.4328 (8)	0.4890 (13)	0.4262 (12)	0.195 (7)
H329	0.423947	0.451297	0.400624	0.233*
N312	0.5584 (5)	1.0259 (8)	0.5542 (6)	0.123 (3)
C315	0.6653 (14)	0.3556 (14)	0.2542 (14)	0.148 (5)	0.505 (12)
H315	0.648355	0.316504	0.234576	0.178*	0.505 (12)
C314	0.6590 (14)	0.4388 (15)	0.2509 (14)	0.148 (5)	0.505 (12)
H314	0.640298	0.458647	0.225261	0.178*	0.505 (12)
C332	0.5810 (6)	1.0094 (9)	0.5236 (7)	0.123 (3)
H332	0.602184	1.049562	0.521706	0.148*
N402	0.6878 (7)	0.1868 (11)	0.2496 (10)	0.105 (5)	0.495 (12)
N404	0.7388 (7)	0.1916 (11)	0.3152 (10)	0.105 (5)	0.495 (12)
N401	0.6206 (9)	−0.0424 (13)	0.1442 (14)	0.128 (5)	0.495 (12)
N403	0.7234 (7)	0.0599 (12)	0.2750 (10)	0.105 (5)	0.495 (12)
C413	0.7959 (16)	0.0993 (18)	0.382 (2)	0.169 (9)	0.495 (12)
H413	0.795970	0.161855	0.386257	0.203*	0.495 (12)
C408	0.7088 (8)	0.2314 (11)	0.2859 (11)	0.105 (5)	0.495 (12)
C407	0.7444 (8)	0.1083 (12)	0.3107 (11)	0.105 (5)	0.495 (12)
C406	0.6949 (8)	0.0983 (12)	0.2497 (11)	0.105 (5)	0.495 (12)
C409	0.769 (2)	0.0600 (18)	0.346 (2)	0.169 (9)	0.495 (12)
C403	0.6708 (9)	0.0495 (12)	0.2111 (12)	0.128 (5)	0.495 (12)
C416	0.701 (2)	0.3291 (13)	0.289 (2)	0.148 (5)	0.495 (12)
N406	0.6953 (12)	0.5044 (13)	0.2863 (12)	0.148 (5)	0.495 (12)
C412	0.8213 (19)	0.0484 (18)	0.412 (2)	0.169 (9)	0.495 (12)
H412	0.833358	0.072891	0.440330	0.203*	0.495 (12)
C402	0.6780 (9)	−0.0370 (13)	0.2048 (13)	0.128 (5)	0.495 (12)
H402	0.698814	−0.066499	0.224593	0.153*	0.495 (12)
C418	0.7188 (15)	0.4679 (15)	0.3221 (17)	0.148 (5)	0.495 (12)
H418	0.735438	0.503621	0.343941	0.178*	0.495 (12)
C401	0.6540 (10)	−0.0846 (13)	0.1678 (13)	0.128 (5)	0.495 (12)
H401	0.660901	−0.143027	0.159766	0.153*	0.495 (12)
C417	0.7185 (17)	0.3731 (14)	0.3268 (15)	0.148 (5)	0.495 (12)
H417	0.729995	0.343602	0.354408	0.178*	0.495 (12)
C411	0.8070 (14)	−0.0760 (17)	0.3672 (17)	0.169 (9)	0.495 (12)
H411	0.811427	−0.137241	0.362401	0.203*	0.495 (12)
C410	0.7760 (16)	−0.0329 (16)	0.3378 (19)	0.169 (9)	0.495 (12)
H410	0.760084	−0.064035	0.313261	0.203*	0.495 (12)
C405	0.6223 (10)	0.0459 (13)	0.1407 (12)	0.128 (5)	0.495 (12)
H405	0.608182	0.076676	0.114797	0.153*	0.495 (12)
C404	0.6462 (10)	0.0912 (13)	0.1774 (12)	0.128 (5)	0.495 (12)
H404	0.644786	0.154129	0.178200	0.153*	0.495 (12)
N405	0.8302 (12)	−0.0348 (16)	0.4015 (16)	0.169 (9)	0.495 (12)
C415	0.6865 (14)	0.3714 (14)	0.2507 (13)	0.148 (5)	0.495 (12)
H415	0.679096	0.339551	0.222665	0.178*	0.495 (12)
C414	0.6826 (14)	0.4555 (14)	0.2514 (13)	0.148 (5)	0.495 (12)
H414	0.669324	0.483639	0.224218	0.178*	0.495 (12)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
I401	0.118 (4)	0.066 (3)	0.109 (4)	0.025 (2)	0.021 (3)	0.018 (2)
I402	0.083 (3)	0.088 (3)	0.077 (3)	−0.014 (2)	−0.005 (2)	0.0054 (18)
I303	0.247 (6)	0.078 (2)	0.400 (12)	−0.001 (3)	−0.243 (8)	0.014 (4)
Zn41	0.078 (6)	0.051 (4)	0.060 (4)	−0.015 (3)	−0.007 (4)	0.004 (2)
I305	0.274 (5)	0.0752 (11)	0.169 (3)	0.0269 (17)	−0.049 (3)	0.0205 (12)
I306	0.200 (3)	0.0685 (11)	0.268 (4)	−0.0273 (14)	0.001 (3)	−0.0493 (16)
I304	0.166 (4)	0.247 (8)	0.293 (8)	−0.006 (4)	−0.044 (4)	0.154 (7)
Zn32	0.144 (7)	0.105 (6)	0.235 (13)	−0.015 (5)	−0.106 (7)	0.042 (6)
Zn33	0.189 (5)	0.0452 (14)	0.179 (5)	0.007 (2)	−0.044 (4)	−0.0075 (18)
N311	0.169 (10)	0.081 (3)	0.277 (15)	−0.009 (5)	−0.133 (10)	−0.005 (7)
N309	0.166 (7)	0.068 (2)	0.164 (7)	0.019 (3)	−0.095 (6)	−0.010 (3)
N308	0.166 (7)	0.068 (2)	0.164 (7)	0.019 (3)	−0.095 (6)	−0.010 (3)
N302	0.073 (9)	0.046 (3)	0.174 (8)	−0.030 (4)	−0.048 (8)	0.020 (3)
N304	0.073 (9)	0.046 (3)	0.174 (8)	−0.030 (4)	−0.048 (8)	0.020 (3)
N301	0.118 (10)	0.037 (4)	0.191 (10)	−0.032 (4)	−0.085 (8)	0.019 (5)
N303	0.073 (9)	0.046 (3)	0.174 (8)	−0.030 (4)	−0.048 (8)	0.020 (3)
N310	0.166 (7)	0.068 (2)	0.164 (7)	0.019 (3)	−0.095 (6)	−0.010 (3)
C325	0.166 (7)	0.068 (2)	0.164 (7)	0.019 (3)	−0.095 (6)	−0.010 (3)
C327	0.169 (10)	0.081 (3)	0.277 (15)	−0.009 (5)	−0.133 (10)	−0.005 (7)
C331	0.169 (10)	0.081 (3)	0.277 (15)	−0.009 (5)	−0.133 (10)	−0.005 (7)
C313	0.147 (13)	0.062 (3)	0.247 (14)	−0.015 (4)	−0.120 (12)	0.013 (5)
C324	0.166 (7)	0.068 (2)	0.164 (7)	0.019 (3)	−0.095 (6)	−0.010 (3)
C308	0.073 (9)	0.046 (3)	0.174 (8)	−0.030 (4)	−0.048 (8)	0.020 (3)
C307	0.073 (9)	0.046 (3)	0.174 (8)	−0.030 (4)	−0.048 (8)	0.020 (3)
C306	0.073 (9)	0.046 (3)	0.174 (8)	−0.030 (4)	−0.048 (8)	0.020 (3)
C309	0.147 (13)	0.062 (3)	0.247 (14)	−0.015 (4)	−0.120 (12)	0.013 (5)
C303	0.118 (10)	0.037 (4)	0.191 (10)	−0.032 (4)	−0.085 (8)	0.019 (5)
C316	0.176 (12)	0.057 (3)	0.179 (10)	0.005 (4)	−0.070 (9)	−0.009 (4)
C321	0.273 (15)	0.090 (4)	0.197 (11)	0.009 (6)	0.004 (9)	−0.018 (5)
C322	0.273 (15)	0.090 (4)	0.197 (11)	0.009 (6)	0.004 (9)	−0.018 (5)
C323	0.273 (15)	0.090 (4)	0.197 (11)	0.009 (6)	0.004 (9)	−0.018 (5)
N307	0.273 (15)	0.090 (4)	0.197 (11)	0.009 (6)	0.004 (9)	−0.018 (5)
C319	0.273 (15)	0.090 (4)	0.197 (11)	0.009 (6)	0.004 (9)	−0.018 (5)
C320	0.273 (15)	0.090 (4)	0.197 (11)	0.009 (6)	0.004 (9)	−0.018 (5)
C330	0.169 (10)	0.081 (3)	0.277 (15)	−0.009 (5)	−0.133 (10)	−0.005 (7)
N306	0.176 (12)	0.057 (3)	0.179 (10)	0.005 (4)	−0.070 (9)	−0.009 (4)
C312	0.147 (13)	0.062 (3)	0.247 (14)	−0.015 (4)	−0.120 (12)	0.013 (5)
C302	0.118 (10)	0.037 (4)	0.191 (10)	−0.032 (4)	−0.085 (8)	0.019 (5)
C328	0.169 (10)	0.081 (3)	0.277 (15)	−0.009 (5)	−0.133 (10)	−0.005 (7)
C318	0.176 (12)	0.057 (3)	0.179 (10)	0.005 (4)	−0.070 (9)	−0.009 (4)
C301	0.118 (10)	0.037 (4)	0.191 (10)	−0.032 (4)	−0.085 (8)	0.019 (5)
C317	0.176 (12)	0.057 (3)	0.179 (10)	0.005 (4)	−0.070 (9)	−0.009 (4)
C311	0.147 (13)	0.062 (3)	0.247 (14)	−0.015 (4)	−0.120 (12)	0.013 (5)
C310	0.147 (13)	0.062 (3)	0.247 (14)	−0.015 (4)	−0.120 (12)	0.013 (5)
C305	0.118 (10)	0.037 (4)	0.191 (10)	−0.032 (4)	−0.085 (8)	0.019 (5)
C304	0.118 (10)	0.037 (4)	0.191 (10)	−0.032 (4)	−0.085 (8)	0.019 (5)
I301	0.238 (5)	0.0567 (12)	0.346 (7)	0.0051 (15)	−0.145 (4)	−0.0180 (18)
Zn31	0.205 (7)	0.062 (2)	0.251 (8)	−0.008 (3)	−0.154 (6)	0.016 (3)
I302	0.249 (6)	0.182 (4)	0.256 (6)	−0.075 (3)	−0.119 (5)	−0.008 (3)
I403	0.332 (10)	0.0521 (12)	0.444 (13)	0.021 (3)	−0.282 (10)	−0.013 (4)
Zn42	0.201 (12)	0.065 (3)	0.332 (16)	−0.036 (5)	−0.196 (11)	0.055 (6)
I404	0.218 (7)	0.226 (7)	0.394 (14)	−0.067 (5)	−0.176 (8)	0.155 (8)
N305	0.147 (13)	0.062 (3)	0.247 (14)	−0.015 (4)	−0.120 (12)	0.013 (5)
I406	0.282 (9)	0.095 (2)	0.387 (12)	−0.053 (4)	0.064 (9)	−0.092 (4)
Zn43	0.293 (14)	0.057 (3)	0.209 (9)	0.033 (5)	0.019 (9)	−0.001 (4)
I405	0.508 (18)	0.115 (3)	0.227 (6)	0.125 (7)	0.060 (9)	0.064 (4)
C334	0.119 (6)	0.077 (3)	0.149 (7)	−0.007 (3)	−0.052 (4)	0.005 (3)
C335	0.119 (6)	0.077 (3)	0.149 (7)	−0.007 (3)	−0.052 (4)	0.005 (3)
C326	0.166 (7)	0.068 (2)	0.164 (7)	0.019 (3)	−0.095 (6)	−0.010 (3)
C336	0.119 (6)	0.077 (3)	0.149 (7)	−0.007 (3)	−0.052 (4)	0.005 (3)
C333	0.119 (6)	0.077 (3)	0.149 (7)	−0.007 (3)	−0.052 (4)	0.005 (3)
C329	0.169 (10)	0.081 (3)	0.277 (15)	−0.009 (5)	−0.133 (10)	−0.005 (7)
N312	0.119 (6)	0.077 (3)	0.149 (7)	−0.007 (3)	−0.052 (4)	0.005 (3)
C315	0.176 (12)	0.057 (3)	0.179 (10)	0.005 (4)	−0.070 (9)	−0.009 (4)
C314	0.176 (12)	0.057 (3)	0.179 (10)	0.005 (4)	−0.070 (9)	−0.009 (4)
C332	0.119 (6)	0.077 (3)	0.149 (7)	−0.007 (3)	−0.052 (4)	0.005 (3)
N402	0.073 (9)	0.046 (3)	0.174 (8)	−0.030 (4)	−0.048 (8)	0.020 (3)
N404	0.073 (9)	0.046 (3)	0.174 (8)	−0.030 (4)	−0.048 (8)	0.020 (3)
N401	0.118 (10)	0.037 (4)	0.191 (10)	−0.032 (4)	−0.085 (8)	0.019 (5)
N403	0.073 (9)	0.046 (3)	0.174 (8)	−0.030 (4)	−0.048 (8)	0.020 (3)
C413	0.147 (13)	0.062 (3)	0.247 (14)	−0.015 (4)	−0.120 (12)	0.013 (5)
C408	0.073 (9)	0.046 (3)	0.174 (8)	−0.030 (4)	−0.048 (8)	0.020 (3)
C407	0.073 (9)	0.046 (3)	0.174 (8)	−0.030 (4)	−0.048 (8)	0.020 (3)
C406	0.073 (9)	0.046 (3)	0.174 (8)	−0.030 (4)	−0.048 (8)	0.020 (3)
C409	0.147 (13)	0.062 (3)	0.247 (14)	−0.015 (4)	−0.120 (12)	0.013 (5)
C403	0.118 (10)	0.037 (4)	0.191 (10)	−0.032 (4)	−0.085 (8)	0.019 (5)
C416	0.176 (12)	0.057 (3)	0.179 (10)	0.005 (4)	−0.070 (9)	−0.009 (4)
N406	0.176 (12)	0.057 (3)	0.179 (10)	0.005 (4)	−0.070 (9)	−0.009 (4)
C412	0.147 (13)	0.062 (3)	0.247 (14)	−0.015 (4)	−0.120 (12)	0.013 (5)
C402	0.118 (10)	0.037 (4)	0.191 (10)	−0.032 (4)	−0.085 (8)	0.019 (5)
C418	0.176 (12)	0.057 (3)	0.179 (10)	0.005 (4)	−0.070 (9)	−0.009 (4)
C401	0.118 (10)	0.037 (4)	0.191 (10)	−0.032 (4)	−0.085 (8)	0.019 (5)
C417	0.176 (12)	0.057 (3)	0.179 (10)	0.005 (4)	−0.070 (9)	−0.009 (4)
C411	0.147 (13)	0.062 (3)	0.247 (14)	−0.015 (4)	−0.120 (12)	0.013 (5)
C410	0.147 (13)	0.062 (3)	0.247 (14)	−0.015 (4)	−0.120 (12)	0.013 (5)
C405	0.118 (10)	0.037 (4)	0.191 (10)	−0.032 (4)	−0.085 (8)	0.019 (5)
C404	0.118 (10)	0.037 (4)	0.191 (10)	−0.032 (4)	−0.085 (8)	0.019 (5)
N405	0.147 (13)	0.062 (3)	0.247 (14)	−0.015 (4)	−0.120 (12)	0.013 (5)
C415	0.176 (12)	0.057 (3)	0.179 (10)	0.005 (4)	−0.070 (9)	−0.009 (4)
C414	0.176 (12)	0.057 (3)	0.179 (10)	0.005 (4)	−0.070 (9)	−0.009 (4)

Geometric parameters (Å, º)

I401—Zn41	2.557 (9)	C311—H311	0.9500
I402—Zn41	2.516 (8)	C311—C310	1.41 (2)
I303—Zn32	2.547 (13)	C311—N305	1.33 (3)
Zn41—N312^i	1.977 (16)	C310—H310	0.9500
Zn41—N401	2.23 (2)	C305—H305	0.9500
I305—Zn33	2.542 (6)	C305—C304	1.41 (2)
I306—Zn33	2.524 (7)	C304—H304	0.9500
I304—Zn32	2.542 (16)	I301—Zn31	2.519 (8)
Zn32—N311^ii	2.22 (3)	Zn31—I302	2.510 (9)
Zn32—N305	2.07 (3)	Zn31—N312^i	2.110 (15)
Zn33—N307	1.983 (17)	I403—Zn42	2.542 (13)
Zn33—N306	2.116 (19)	Zn42—I404	2.536 (17)
N311—C330	1.33 (3)	Zn42—N405	2.05 (3)
N311—Zn42^iii	1.90 (2)	I406—Zn43	2.504 (14)
N311—C329	1.33 (4)	Zn43—I405	2.517 (12)
N309—C325	1.33 (3)	Zn43—N406	2.12 (2)
N309—C324	1.38 (3)	C334—C335	1.39 (3)
N308—C324	1.36 (2)	C334—C326	1.45 (2)
N308—C326	1.24 (3)	C334—C333	1.40 (3)
N302—C308	1.37 (2)	C335—H335	0.9500
N302—C306	1.352 (18)	C335—C336	1.39 (2)
N304—C308	1.37 (2)	C336—H336	0.9500
N304—C307	1.276 (19)	C336—N312	1.32 (2)
N301—C301	1.38 (2)	C333—H333	0.9500
N301—C305	1.33 (2)	C333—C332	1.46 (2)
N301—Zn31	1.94 (2)	C329—H329	0.9500
N303—C307	1.37 (2)	N312—C332	1.29 (3)
N303—C306	1.270 (19)	C315—H315	0.9500
N310—C325	1.33 (2)	C315—C314	1.27 (3)
N310—C326	1.36 (3)	C314—H314	0.9500
C325—C327	1.47 (4)	C332—H332	0.9500
C327—C331	1.28 (5)	N402—C408	1.36 (2)
C327—C328	1.30 (3)	N402—C406	1.354 (18)
C331—H331	0.9500	N404—C408	1.36 (2)
C331—C330	1.34 (4)	N404—C407	1.28 (2)
C313—H313	0.9500	N401—C401	1.39 (2)
C313—C309	1.41 (3)	N401—C405	1.34 (2)
C313—C312	1.35 (2)	N403—C407	1.38 (2)
C324—C321	1.41 (3)	N403—C406	1.262 (19)
C308—C316	1.51 (2)	C413—H413	0.9500
C307—C309	1.42 (2)	C413—C409	1.41 (3)
C306—C303	1.48 (2)	C413—C412	1.35 (2)
C309—C310	1.44 (2)	C408—C416	1.50 (2)
C303—C302	1.34 (2)	C407—C409	1.42 (3)
C303—C304	1.35 (2)	C406—C403	1.48 (2)
C316—C317	1.35 (3)	C409—C410	1.44 (3)
C316—C315	1.31 (4)	C403—C402	1.34 (2)
C321—C322	1.3900	C403—C404	1.34 (2)
C321—C320	1.3900	C416—C417	1.35 (3)
C322—H322	0.9500	C416—C415	1.31 (4)
C322—C323	1.3900	N406—C418	1.33 (3)
C323—H323	0.9500	N406—C414	1.28 (3)
C323—N307	1.3900	C412—H412	0.9500
N307—C319	1.3900	C412—N405	1.33 (3)
N307—Zn43	2.34 (2)	C402—H402	0.9500
C319—H319	0.9500	C402—C401	1.44 (2)
C319—C320	1.3900	C418—H418	0.9500
C320—H320	0.9500	C418—C417	1.43 (3)
C330—H330	0.9500	C401—H401	0.9500
N306—C318	1.34 (3)	C417—H417	0.9500
N306—C314	1.28 (3)	C411—H411	0.9500
C312—H312	0.9500	C411—C410	1.41 (2)
C312—N305	1.33 (3)	C411—N405	1.33 (3)
C302—H302	0.9500	C410—H410	0.9500
C302—C301	1.43 (2)	C405—H405	0.9500
C328—H328	0.9500	C405—C404	1.41 (2)
C328—C329	1.41 (4)	C404—H404	0.9500
C318—H318	0.9500	C415—H415	0.9500
C318—C317	1.45 (3)	C415—C414	1.27 (3)
C301—H301	0.9500	C414—H414	0.9500
C317—H317	0.9500
I402—Zn41—I401	126.7 (4)	C305—C304—H304	120.2
N312^i—Zn41—I401	110.9 (7)	N301—Zn31—I301	111.1 (11)
N312^i—Zn41—I402	108.0 (7)	N301—Zn31—I302	103.3 (13)
N312^i—Zn41—N401	95.0 (8)	N301—Zn31—N312^i	99.7 (8)
N401—Zn41—I401	109.0 (11)	I302—Zn31—I301	126.5 (3)
N401—Zn41—I402	102.4 (12)	N312^i—Zn31—I301	105.7 (6)
I304—Zn32—I303	128.8 (7)	N312^i—Zn31—I302	107.4 (6)
N311^ii—Zn32—I303	98.0 (8)	N311^ii—Zn42—I403	112.3 (11)
N311^ii—Zn32—I304	115.7 (10)	N311^ii—Zn42—I404	100.1 (12)
N305—Zn32—I303	105.5 (11)	N311^ii—Zn42—N405	103.6 (13)
N305—Zn32—I304	104.6 (16)	I404—Zn42—I403	126.3 (6)
N305—Zn32—N311^ii	100.8 (16)	N405—Zn42—I403	104.8 (12)
I306—Zn33—I305	123.4 (3)	N405—Zn42—I404	107.8 (17)
N307—Zn33—I305	112.0 (6)	C312—N305—Zn32	121.2 (17)
N307—Zn33—I306	102.5 (6)	C312—N305—C311	115 (2)
N307—Zn33—N306	96.3 (14)	C311—N305—Zn32	123.0 (17)
N306—Zn33—I305	103.3 (8)	N307—Zn43—I406	120.4 (6)
N306—Zn33—I306	116.3 (10)	N307—Zn43—I405	95.2 (7)
C330—N311—Zn32^iii	116 (3)	I406—Zn43—I405	124.3 (5)
C330—N311—Zn42^iii	138 (3)	N406—Zn43—N307	93.9 (14)
C330—N311—C329	109 (3)	N406—Zn43—I406	115.9 (10)
C329—N311—Zn32^iii	134.1 (16)	N406—Zn43—I405	101.3 (9)
C329—N311—Zn42^iii	112.4 (18)	C335—C334—C326	121.0 (19)
C325—N309—C324	116.4 (15)	C335—C334—C333	120.6 (16)
C326—N308—C324	123 (2)	C333—C334—C326	118 (2)
C306—N302—C308	117.4 (14)	C334—C335—H335	120.3
C307—N304—C308	120.6 (15)	C334—C335—C336	119.5 (18)
C301—N301—Zn31	118.9 (12)	C336—C335—H335	120.3
C305—N301—C301	120.5 (17)	N308—C326—N310	122.0 (16)
C305—N301—Zn31	119.9 (14)	N308—C326—C334	119 (2)
C306—N303—C307	114.9 (15)	N310—C326—C334	119 (3)
C325—N310—C326	116 (2)	C335—C336—H336	119.1
N309—C325—C327	115.2 (19)	N312—C336—C335	122 (2)
N310—C325—N309	125 (2)	N312—C336—H336	119.1
N310—C325—C327	120 (3)	C334—C333—H333	123.3
C331—C327—C325	122 (2)	C334—C333—C332	113 (2)
C331—C327—C328	118 (3)	C332—C333—H333	123.3
C328—C327—C325	120 (4)	N311—C329—C328	127 (3)
C327—C331—H331	118.8	N311—C329—H329	116.7
C327—C331—C330	122 (3)	C328—C329—H329	116.7
C330—C331—H331	118.8	C336—N312—Zn41^iv	127.1 (16)
C309—C313—H313	119.8	C336—N312—Zn31^iv	121.8 (16)
C312—C313—H313	119.7	C332—N312—Zn41^iv	112.8 (12)
C312—C313—C309	120 (2)	C332—N312—Zn31^iv	117.8 (12)
N309—C324—C321	118.9 (15)	C332—N312—C336	119.4 (16)
N308—C324—N309	118 (2)	C316—C315—H315	119.0
N308—C324—C321	123 (2)	C314—C315—C316	122 (3)
N302—C308—N304	116.8 (16)	C314—C315—H315	119.0
N302—C308—C316	114.3 (18)	N306—C314—H314	117.0
N304—C308—C316	122.3 (18)	C315—C314—N306	126 (3)
N304—C307—N303	123.1 (16)	C315—C314—H314	117.0
N304—C307—C309	117.5 (16)	C333—C332—H332	117.3
N303—C307—C309	117.9 (18)	N312—C332—C333	125.4 (18)
N302—C306—C303	115.0 (14)	N312—C332—H332	117.3
N303—C306—N302	126.0 (16)	C406—N402—C408	114.4 (15)
N303—C306—C303	119.0 (15)	C407—N404—C408	118.4 (15)
C313—C309—C307	124 (2)	C401—N401—Zn41	116.9 (14)
C313—C309—C310	114.1 (19)	C405—N401—Zn41	122.7 (15)
C307—C309—C310	120 (2)	C405—N401—C401	116.8 (16)
C302—C303—C306	121.9 (16)	C406—N403—C407	117.3 (16)
C302—C303—C304	118.4 (16)	C409—C413—H413	119.8
C304—C303—C306	119.5 (16)	C412—C413—H413	119.8
C317—C316—C308	123 (2)	C412—C413—C409	120.5 (19)
C315—C316—C308	118 (3)	N402—C408—N404	121.4 (15)
C315—C316—C317	117.7 (18)	N402—C408—C416	116.8 (15)
C322—C321—C324	119.2 (13)	N404—C408—C416	121.4 (16)
C322—C321—C320	120.0	N404—C407—N403	122.0 (16)
C320—C321—C324	120.8 (13)	N404—C407—C409	120.6 (19)
C321—C322—H322	120.0	N403—C407—C409	117.0 (15)
C321—C322—C323	120.0	N402—C406—C403	114.2 (15)
C323—C322—H322	120.0	N403—C406—N402	125.0 (15)
C322—C323—H323	120.0	N403—C406—C403	119.9 (16)
N307—C323—C322	120.0	C413—C409—C407	124 (2)
N307—C323—H323	120.0	C413—C409—C410	115.5 (18)
C323—N307—Zn33	122.4 (9)	C407—C409—C410	118 (2)
C323—N307—Zn43	102.3 (9)	C402—C403—C406	119.8 (15)
C319—N307—Zn33	117.0 (10)	C404—C403—C406	122.1 (14)
C319—N307—C323	120.0	C404—C403—C402	117.1 (18)
C319—N307—Zn43	136.7 (8)	C417—C416—C408	117.8 (19)
N307—C319—H319	120.0	C415—C416—C408	118 (3)
N307—C319—C320	120.0	C415—C416—C417	121 (2)
C320—C319—H319	120.0	C418—N406—Zn43	110.0 (17)
C321—C320—H320	120.0	C414—N406—Zn43	130 (2)
C319—C320—C321	120.0	C414—N406—C418	118 (2)
C319—C320—H320	120.0	C413—C412—H412	118.8
N311—C330—C331	126 (4)	N405—C412—C413	122 (3)
N311—C330—H330	116.9	N405—C412—H412	118.8
C331—C330—H330	116.9	C403—C402—H402	120.2
C318—N306—Zn33	114.6 (18)	C403—C402—C401	119.7 (16)
C314—N306—Zn33	127 (2)	C401—C402—H402	120.2
C314—N306—C318	116 (2)	N406—C418—H418	120.8
C313—C312—H312	117.7	N406—C418—C417	118 (2)
N305—C312—C313	125 (2)	C417—C418—H418	120.8
N305—C312—H312	117.7	N401—C401—C402	117.8 (18)
C303—C302—H302	118.4	N401—C401—H401	121.1
C303—C302—C301	123.2 (17)	C402—C401—H401	121.1
C301—C302—H302	118.4	C416—C417—C418	115 (3)
C327—C328—H328	121.3	C416—C417—H417	122.6
C327—C328—C329	117 (4)	C418—C417—H417	122.6
C329—C328—H328	121.3	C410—C411—H411	118.5
N306—C318—H318	120.1	N405—C411—H411	118.5
N306—C318—C317	120 (2)	N405—C411—C410	123 (2)
C317—C318—H318	120.1	C409—C410—H410	121.0
N301—C301—C302	116.3 (16)	C411—C410—C409	118.0 (19)
N301—C301—H301	121.9	C411—C410—H410	121.0
C302—C301—H301	121.9	N401—C405—H405	121.6
C316—C317—C318	117 (3)	N401—C405—C404	116.7 (18)
C316—C317—H317	121.6	C404—C405—H405	121.6
C318—C317—H317	121.6	C403—C404—C405	123.2 (15)
C310—C311—H311	117.8	C403—C404—H404	118.4
N305—C311—H311	117.8	C405—C404—H404	118.4
N305—C311—C310	124 (2)	C412—N405—Zn42	115 (2)
C309—C310—H310	120.7	C411—N405—Zn42	124.3 (16)
C311—C310—C309	118.6 (19)	C411—N405—C412	118.7 (19)
C311—C310—H310	120.7	C416—C415—H415	120.1
N301—C305—H305	119.4	C414—C415—C416	120 (3)
N301—C305—C304	121.3 (17)	C414—C415—H415	120.1
C304—C305—H305	119.4	N406—C414—H414	117.8
C303—C304—C305	119.7 (16)	C415—C414—N406	124 (3)
C303—C304—H304	120.2	C415—C414—H414	117.8
Zn41^iv—N312—C332—C333	172.7 (11)	C310—C311—N305—Zn32	177 (5)
Zn41—N401—C401—C402	−170 (3)	C310—C311—N305—C312	−9 (9)
Zn41—N401—C405—C404	171 (3)	C305—N301—C301—C302	0 (5)
Zn32^iii—N311—C330—C331	−168.3 (16)	C304—C303—C302—C301	5 (6)
Zn32^iii—N311—C329—C328	166.4 (14)	Zn31—N301—C301—C302	−171 (3)
Zn33—N307—C319—C320	−171.1 (11)	Zn31—N301—C305—C304	177 (3)
Zn33—N306—C318—C317	−167 (5)	Zn31^iv—N312—C332—C333	169.8 (11)
Zn33—N306—C314—C315	175 (5)	Zn42^iii—N311—C330—C331	−173.5 (16)
N309—C325—C327—C331	163 (2)	Zn42^iii—N311—C329—C328	175.9 (16)
N309—C325—C327—C328	−17 (2)	N305—C311—C310—C309	3 (10)
N309—C324—C321—C322	−166.7 (10)	Zn43—N307—C319—C320	166.2 (15)
N309—C324—C321—C320	12 (2)	Zn43—N406—C418—C417	174 (5)
N308—C324—C321—C322	14 (2)	Zn43—N406—C414—C415	172 (4)
N308—C324—C321—C320	−167.5 (11)	C334—C335—C336—N312	−3 (2)
N302—C308—C316—C317	−164 (7)	C334—C333—C332—N312	−3 (2)
N302—C308—C316—C315	26 (9)	C335—C334—C326—N308	−179.0 (15)
N302—C306—C303—C302	−179 (3)	C335—C334—C326—N310	3 (2)
N302—C306—C303—C304	−3 (5)	C335—C334—C333—C332	2 (2)
N304—C308—C316—C317	−13 (10)	C335—C336—N312—Zn41^iv	−167.9 (11)
N304—C308—C316—C315	177 (6)	C335—C336—N312—Zn31^iv	−165.9 (11)
N304—C307—C309—C313	12 (10)	C335—C336—N312—C332	2 (2)
N304—C307—C309—C310	175 (6)	C326—N308—C324—N309	3 (2)
N301—C305—C304—C303	−7 (6)	C326—N308—C324—C321	−178.0 (17)
N303—C307—C309—C313	178 (6)	C326—N310—C325—N309	−3 (2)
N303—C307—C309—C310	−19 (10)	C326—N310—C325—C327	−175.0 (14)
N303—C306—C303—C302	2 (5)	C326—C334—C335—C336	176.9 (12)
N303—C306—C303—C304	178 (3)	C326—C334—C333—C332	−174.0 (12)
N310—C325—C327—C331	−24 (3)	C336—N312—C332—C333	1 (2)
N310—C325—C327—C328	155.6 (18)	C333—C334—C335—C336	1 (2)
C325—N309—C324—N308	−4.1 (19)	C333—C334—C326—N308	−3 (2)
C325—N309—C324—C321	176.7 (15)	C333—C334—C326—N310	178.3 (13)
C325—N310—C326—N308	2 (2)	C329—N311—C330—C331	1 (3)
C325—N310—C326—C334	179.7 (12)	C315—C316—C317—C318	12 (11)
C325—C327—C331—C330	179.0 (15)	C314—N306—C318—C317	−4 (8)
C325—C327—C328—C329	−178.3 (16)	N402—C408—C416—C417	174 (6)
C327—C331—C330—N311	−1 (4)	N402—C408—C416—C415	−25 (8)
C327—C328—C329—N311	−1 (4)	N402—C406—C403—C402	173 (3)
C331—C327—C328—C329	2 (3)	N402—C406—C403—C404	4 (5)
C313—C309—C310—C311	−4 (10)	N404—C408—C416—C417	−13 (10)
C313—C312—N305—Zn32	−169 (6)	N404—C408—C416—C415	148 (5)
C313—C312—N305—C311	17 (11)	N404—C407—C409—C413	−14 (11)
C324—N309—C325—N310	5 (2)	N404—C407—C409—C410	−177 (5)
C324—N309—C325—C327	176.6 (13)	N401—C405—C404—C403	10 (6)
C324—N308—C326—N310	−1 (2)	N403—C407—C409—C413	173 (6)
C324—N308—C326—C334	−179.6 (11)	N403—C407—C409—C410	11 (9)
C324—C321—C322—C323	178.5 (17)	N403—C406—C403—C402	4 (5)
C324—C321—C320—C319	−178.5 (17)	N403—C406—C403—C404	−165 (4)
C308—N302—C306—N303	−5 (5)	C413—C409—C410—C411	2 (10)
C308—N302—C306—C303	176 (3)	C413—C412—N405—Zn42	180 (6)
C308—N304—C307—N303	12 (5)	C413—C412—N405—C411	−16 (11)
C308—N304—C307—C309	178 (5)	C408—N402—C406—N403	−13 (5)
C308—C316—C317—C318	−158 (6)	C408—N402—C406—C403	178 (3)
C308—C316—C315—C314	167 (6)	C408—N404—C407—N403	6 (5)
C307—N304—C308—N302	−10 (4)	C408—N404—C407—C409	−167 (5)
C307—N304—C308—C316	−160 (5)	C408—C416—C417—C418	163 (6)
C307—N303—C306—N302	6 (4)	C408—C416—C415—C414	−174 (5)
C307—N303—C306—C303	−175 (3)	C407—N404—C408—N402	−7 (4)
C307—C309—C310—C311	−169 (7)	C407—N404—C408—C416	−180 (5)
C306—N302—C308—N304	6 (4)	C407—N403—C406—N402	13 (5)
C306—N302—C308—C316	159 (4)	C407—N403—C406—C403	−179 (3)
C306—N303—C307—N304	−10 (4)	C407—C409—C410—C411	166 (7)
C306—N303—C307—C309	−175 (5)	C406—N402—C408—N404	10 (4)
C306—C303—C302—C301	−178 (3)	C406—N402—C408—C416	−177 (5)
C306—C303—C304—C305	−175 (3)	C406—N403—C407—N404	−8 (5)
C309—C313—C312—N305	−19 (12)	C406—N403—C407—C409	164 (5)
C303—C302—C301—N301	−6 (5)	C406—C403—C402—C401	179 (3)
C316—C315—C314—N306	−10 (11)	C406—C403—C404—C405	−179 (4)
C321—C322—C323—N307	0.0	C409—C413—C412—N405	18 (12)
C322—C321—C320—C319	0.0	C403—C402—C401—N401	−9 (5)
C322—C323—N307—Zn33	170.6 (13)	C416—C415—C414—N406	7 (9)
C322—C323—N307—C319	0.0	N406—C418—C417—C416	14 (10)
C322—C323—N307—Zn43	−170.4 (10)	C412—C413—C409—C407	−173 (8)
C323—N307—C319—C320	0.0	C412—C413—C409—C410	−10 (11)
N307—C319—C320—C321	0.0	C402—C403—C404—C405	12 (6)
C320—C321—C322—C323	0.0	C418—N406—C414—C415	10 (8)
C330—N311—C329—C328	0 (3)	C401—N401—C405—C404	−31 (6)
N306—C318—C317—C316	−8 (10)	C417—C416—C415—C414	−13 (11)
C312—C313—C309—C307	175 (7)	C410—C411—N405—Zn42	170 (5)
C312—C313—C309—C310	12 (11)	C410—C411—N405—C412	7 (10)
C302—C303—C304—C305	1 (6)	C405—N401—C401—C402	31 (5)
C328—C327—C331—C330	−1 (4)	C404—C403—C402—C401	−12 (5)
C318—N306—C314—C315	14 (9)	N405—C411—C410—C409	−1 (10)
C301—N301—C305—C304	6 (6)	C415—C416—C417—C418	3 (11)
C317—C316—C315—C314	−4 (12)	C414—N406—C418—C417	−20 (8)

Symmetry codes: (i) x, −y+1, z−1/2; (ii) x+1/2, y−1/2, z; (iii) x−1/2, y+1/2, z; (iv) x, −y+1, z+1/2.

catena-[bis(mu-2,4,6-tri(pyridin-4-yl)-1,3,5-triazine)-hexaiodo-tri-zinc (4_10_24b)

Crystal data

C36H24I6N12Zn3	F(000) = 5856
Mr = 1582.18	Dx = 1.402 Mg m^−3
Monoclinic, C2/c	Cu Kα radiation, λ = 1.54184 Å
a = 34.2193 (11) Å	Cell parameters from 8098 reflections
b = 15.0730 (4) Å	θ = 2.6–71.7°
c = 29.5041 (12) Å	µ = 20.73 mm^−1
β = 99.979 (3)°	T = 100 K
V = 14987.6 (9) Å^3	Block, colourless
Z = 8	0.17 × 0.15 × 0.07 mm

Data collection

Rigaku 007HF equipped with Varimax confocal mirrors and a UG2 goniometer and HyPix 6000HE detector diffractometer	13632 independent reflections
Radiation source: Rotating anode, Rigaku 007 HF	9162 reflections with I > 2σ(I)
Varimax focusing mirrors monochromator	Rint = 0.036
Detector resolution: 10 pixels mm^-1	θmax = 68.3°, θmin = 2.6°
profile data from ω–scans	h = −38→41
Absorption correction: analytical CrysAlisPro 1.171.41.89a (Rigaku Oxford Diffraction, 2020) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.	k = −18→17
Tmin = 0.091, Tmax = 0.323	l = −35→35
48842 measured reflections

Refinement

Refinement on F^2	Primary atom site location: dual
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.060	H atoms treated by a mixture of independent and constrained refinement
wR(F^2) = 0.210	w = 1/[σ^2(Fo^2) + (0.1271P)^2 + 3.478P] where P = (Fo^2 + 2Fc^2)/3
S = 1.10	(Δ/σ)max = 0.001
13632 reflections	Δρmax = 0.82 e Å^−3
612 parameters	Δρmin = −0.74 e Å^−3
93 restraints

Special details

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 (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
I306	0.61824 (9)	0.26424 (15)	0.55516 (7)	0.0983 (5)	0.585 (3)
I305	0.52491 (8)	0.34086 (17)	0.64078 (7)	0.1001 (4)	0.585 (3)
I302	0.8773 (2)	0.2620 (2)	0.9318 (4)	0.270 (3)	0.694 (15)
Zn33	0.57992 (14)	0.3728 (3)	0.59542 (14)	0.0740 (6)	0.585 (3)
I304	0.62627 (7)	1.15716 (10)	0.69279 (6)	0.1466 (7)	0.543 (6)
I303	0.73111 (8)	1.23029 (11)	0.79670 (9)	0.1546 (8)	0.543 (6)
I301	0.83708 (15)	0.4492 (7)	1.0377 (2)	0.235 (3)	0.694 (15)
Zn31	0.86264 (19)	0.4130 (4)	0.9638 (3)	0.156 (2)	0.694 (15)
Zn32	0.67010 (9)	1.13797 (18)	0.77045 (11)	0.1128 (8)	0.543 (6)
N302	0.71849 (14)	0.5529 (3)	0.77795 (19)	0.1015 (16)
N306	0.55969 (15)	0.4754 (3)	0.55028 (19)	0.0907 (13)
N307	0.56643 (18)	0.7214 (3)	0.4405 (2)	0.1012 (16)
N309	0.53323 (19)	0.8558 (3)	0.4194 (2)	0.1095 (18)
N304	0.68154 (14)	0.6800 (3)	0.75196 (19)	0.0979 (15)
N310	0.4141 (2)	1.0156 (5)	0.4595 (3)	0.146 (3)
N303	0.73252 (15)	0.6888 (3)	0.81687 (19)	0.0997 (15)
N308	0.51351 (16)	0.7673 (3)	0.47787 (18)	0.1000 (15)
N00I	0.61889 (16)	0.4486 (3)	0.6429 (2)	0.1087 (18)
C321	0.54669 (19)	0.6269 (4)	0.4980 (2)	0.0909 (16)
C320	0.52324 (18)	0.6077 (4)	0.5295 (2)	0.0920 (17)
H320	0.502450	0.646689	0.534000	0.110*
C327	0.4777 (2)	0.9013 (4)	0.4548 (3)	0.112 (2)
C319	0.53019 (17)	0.5302 (4)	0.5549 (2)	0.0901 (15)
H319	0.513350	0.515818	0.576217	0.108*
C324	0.54270 (19)	0.7102 (4)	0.4696 (2)	0.0925 (17)
C325	0.5099 (2)	0.8387 (4)	0.4508 (3)	0.101 (2)
C316	0.66658 (17)	0.5426 (3)	0.7119 (2)	0.0968 (18)
C307	0.70431 (18)	0.7243 (3)	0.7853 (3)	0.0992 (19)
C326	0.5618 (2)	0.7957 (4)	0.4164 (3)	0.107 (2)
C308	0.68943 (16)	0.5941 (3)	0.7501 (2)	0.0951 (18)
C328	0.4617 (2)	0.9052 (4)	0.4926 (3)	0.116 (2)
H328	0.471888	0.869013	0.518344	0.139*
N305	0.6869 (3)	1.0035 (4)	0.7798 (3)	0.146 (3)
N301	0.82490 (19)	0.4704 (4)	0.9078 (3)	0.152 (3)
C306	0.73759 (18)	0.6023 (4)	0.8119 (3)	0.103 (2)
C303	0.76790 (18)	0.5578 (4)	0.8455 (3)	0.108 (2)
C323	0.5806 (2)	0.4912 (5)	0.5188 (3)	0.114 (2)
H323	0.599966	0.448736	0.513998	0.137*
C334	0.5874 (3)	0.8126 (5)	0.3835 (3)	0.117 (2)
N311	0.6389 (3)	0.8427 (4)	0.3224 (3)	0.149 (3)
C322	0.5764 (2)	0.5679 (5)	0.4912 (3)	0.111 (2)
H322	0.592882	0.578826	0.468998	0.134*
C315	0.6732 (2)	0.4560 (4)	0.7043 (3)	0.113 (2)
H315	0.694645	0.426198	0.722913	0.136*
C314	0.6492 (2)	0.4104 (4)	0.6698 (3)	0.118 (2)
H314	0.654495	0.349556	0.665149	0.142*
C302	0.7913 (2)	0.6029 (4)	0.8805 (3)	0.134 (3)
H302	0.788236	0.665088	0.883884	0.161*
C329	0.4301 (2)	0.9620 (4)	0.4949 (3)	0.129 (2)
H329	0.419156	0.963344	0.522335	0.154*
C309	0.6988 (2)	0.8229 (4)	0.7863 (3)	0.106 (2)
C310	0.7197 (3)	0.8777 (4)	0.8177 (4)	0.131 (3)
H310	0.738819	0.854573	0.842079	0.158*
C301	0.8196 (2)	0.5561 (5)	0.9112 (3)	0.146 (4)
H301	0.835643	0.587596	0.935519	0.175*
C335	0.5795 (3)	0.8785 (6)	0.3502 (4)	0.141 (3)
H335	0.556097	0.913519	0.346864	0.169*
C304	0.7738 (2)	0.4682 (4)	0.8435 (4)	0.150 (4)
H304	0.757675	0.433818	0.820555	0.180*
C336	0.6071 (4)	0.8899 (7)	0.3229 (4)	0.160 (4)
H336	0.602723	0.937740	0.301619	0.192*
C311	0.7127 (3)	0.9687 (5)	0.8138 (5)	0.154 (4)
H311	0.726950	1.007160	0.836336	0.185*
C317	0.6406 (6)	0.5876 (6)	0.6768 (6)	0.115 (6)	0.65 (3)
H317	0.639209	0.650567	0.676382	0.139*	0.65 (3)
C333	0.6213 (4)	0.7639 (6)	0.3847 (4)	0.146 (3)
H333	0.626721	0.717216	0.406513	0.175*
C305	0.8027 (3)	0.4279 (5)	0.8744 (4)	0.167 (5)
H305	0.806766	0.366025	0.871396	0.200*
C318	0.6174 (6)	0.5378 (6)	0.6430 (7)	0.115 (6)	0.65 (3)
H318	0.599911	0.567447	0.619254	0.139*	0.65 (3)
C332	0.6477 (4)	0.7795 (6)	0.3556 (4)	0.159 (4)
H332	0.671751	0.746922	0.358613	0.191*
C312	0.6652 (4)	0.9506 (6)	0.7514 (4)	0.168 (4)
H312	0.644588	0.975422	0.729258	0.202*
C313	0.6704 (3)	0.8607 (5)	0.7516 (3)	0.153 (4)
H313	0.655049	0.824527	0.728870	0.183*
C331	0.4640 (3)	0.9539 (7)	0.4164 (4)	0.164 (3)
H331	0.475123	0.953605	0.389119	0.196*
I402	0.8888 (3)	0.2586 (4)	0.9062 (5)	0.229 (4)	0.306 (15)
Zn41	0.8723 (4)	0.3985 (7)	0.9429 (5)	0.135 (4)	0.306 (15)
I401	0.8487 (3)	0.4058 (7)	1.0189 (4)	0.194 (3)	0.306 (15)
I403	0.7536 (2)	1.2122 (2)	0.8279 (3)	0.250 (4)	0.457 (6)
Zn42	0.6906 (3)	1.1429 (2)	0.7891 (3)	0.171 (2)	0.457 (6)
I404	0.6569 (4)	1.1851 (3)	0.7086 (2)	0.292 (5)	0.457 (6)
C330	0.4307 (3)	1.0092 (7)	0.4230 (5)	0.170 (4)
H330	0.419558	1.045146	0.397600	0.204*
Zn43	0.5736 (2)	0.3797 (5)	0.6024 (3)	0.123 (3)	0.389 (3)
I405	0.51710 (18)	0.3505 (5)	0.6437 (2)	0.186 (3)	0.389 (3)
I406	0.61076 (16)	0.2626 (2)	0.56423 (17)	0.158 (2)	0.389 (3)
I506	0.6395 (5)	0.2792 (11)	0.5446 (5)	0.080*	0.0267 (11)
I505	0.5424 (5)	0.3242 (11)	0.6206 (6)	0.080*	0.0267 (11)
Zn53	0.5953 (10)	0.375 (3)	0.5804 (13)	0.080*	0.0267 (11)
C418	0.6050 (6)	0.5232 (14)	0.6596 (9)	0.115 (6)	0.35 (3)
H418	0.578333	0.540661	0.648805	0.18 (10)*	0.35 (3)
C417	0.6285 (6)	0.5752 (13)	0.6923 (9)	0.115 (6)	0.35 (3)
H417	0.619443	0.630950	0.701254	0.3 (3)*	0.35 (3)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
I306	0.1139 (12)	0.0540 (6)	0.1178 (6)	0.0177 (6)	−0.0055 (6)	0.0033 (4)
I305	0.0968 (7)	0.0962 (8)	0.0969 (7)	−0.0234 (6)	−0.0123 (6)	−0.0066 (6)
I302	0.232 (3)	0.0638 (9)	0.410 (6)	−0.0082 (12)	−0.237 (4)	0.0216 (16)
Zn33	0.0791 (11)	0.0461 (12)	0.0837 (10)	0.0014 (9)	−0.0225 (8)	0.0045 (9)
I304	0.2177 (17)	0.0643 (6)	0.1389 (9)	0.0220 (8)	−0.0221 (10)	0.0121 (5)
I303	0.1642 (14)	0.0612 (6)	0.2360 (19)	−0.0259 (7)	0.0282 (13)	−0.0475 (8)
I301	0.1419 (16)	0.300 (5)	0.229 (3)	−0.056 (2)	−0.0660 (18)	0.149 (3)
Zn31	0.127 (2)	0.087 (2)	0.208 (5)	−0.0356 (18)	−0.102 (3)	0.051 (2)
Zn32	0.1429 (18)	0.0422 (9)	0.1383 (17)	0.0069 (10)	−0.0173 (13)	−0.0089 (9)
N302	0.096 (3)	0.040 (2)	0.140 (4)	−0.008 (2)	−0.058 (3)	0.006 (2)
N306	0.089 (3)	0.062 (3)	0.106 (3)	0.009 (2)	−0.024 (3)	−0.004 (2)
N307	0.109 (3)	0.067 (3)	0.107 (3)	−0.004 (3)	−0.039 (3)	0.012 (3)
N309	0.112 (4)	0.062 (3)	0.128 (4)	−0.008 (3)	−0.053 (3)	0.010 (3)
N304	0.095 (3)	0.043 (2)	0.134 (4)	−0.003 (2)	−0.042 (3)	0.005 (2)
N310	0.124 (5)	0.080 (4)	0.196 (6)	0.015 (4)	−0.080 (4)	−0.006 (4)
N303	0.103 (3)	0.044 (2)	0.130 (4)	−0.010 (2)	−0.042 (3)	0.007 (2)
N308	0.103 (3)	0.065 (3)	0.108 (3)	0.001 (2)	−0.050 (3)	0.006 (2)
N00I	0.114 (3)	0.045 (2)	0.137 (4)	−0.006 (2)	−0.061 (3)	0.003 (2)
C321	0.093 (3)	0.063 (3)	0.098 (3)	0.001 (3)	−0.033 (3)	−0.005 (3)
C320	0.090 (3)	0.061 (3)	0.105 (4)	−0.002 (3)	−0.042 (3)	−0.006 (3)
C327	0.106 (4)	0.056 (3)	0.143 (4)	−0.006 (3)	−0.067 (3)	0.006 (3)
C319	0.088 (3)	0.065 (3)	0.099 (3)	0.002 (3)	−0.033 (3)	−0.005 (3)
C324	0.095 (3)	0.057 (3)	0.105 (4)	0.002 (3)	−0.042 (3)	0.004 (3)
C325	0.097 (4)	0.062 (3)	0.118 (4)	−0.007 (3)	−0.053 (4)	0.006 (3)
C316	0.090 (3)	0.046 (3)	0.132 (4)	−0.003 (2)	−0.046 (3)	0.005 (3)
C307	0.099 (3)	0.037 (2)	0.142 (5)	0.000 (2)	−0.033 (3)	0.000 (3)
C326	0.108 (4)	0.070 (4)	0.122 (5)	−0.010 (3)	−0.038 (4)	0.008 (3)
C308	0.082 (3)	0.044 (2)	0.140 (5)	−0.006 (2)	−0.037 (3)	0.009 (3)
C328	0.119 (4)	0.057 (3)	0.145 (5)	0.018 (3)	−0.053 (4)	−0.006 (4)
N305	0.199 (7)	0.041 (3)	0.181 (6)	0.012 (4)	−0.013 (6)	0.007 (3)
N301	0.124 (4)	0.065 (3)	0.222 (7)	−0.032 (3)	−0.100 (5)	0.046 (4)
C306	0.098 (3)	0.044 (3)	0.146 (5)	−0.008 (3)	−0.041 (4)	0.008 (3)
C303	0.101 (3)	0.049 (3)	0.146 (5)	−0.016 (3)	−0.062 (4)	0.010 (3)
C323	0.109 (4)	0.069 (4)	0.153 (6)	0.021 (4)	−0.009 (5)	0.015 (4)
C334	0.134 (5)	0.071 (4)	0.127 (5)	−0.009 (4)	−0.032 (5)	0.000 (4)
N311	0.220 (9)	0.060 (4)	0.162 (6)	−0.015 (5)	0.015 (6)	−0.007 (4)
C322	0.114 (4)	0.078 (4)	0.132 (5)	0.021 (4)	−0.009 (4)	0.021 (4)
C315	0.111 (4)	0.057 (3)	0.141 (5)	0.008 (3)	−0.064 (4)	−0.005 (3)
C314	0.124 (4)	0.053 (3)	0.144 (5)	0.003 (3)	−0.067 (4)	0.001 (3)
C302	0.136 (5)	0.052 (3)	0.176 (7)	−0.020 (3)	−0.083 (5)	0.016 (4)
C329	0.116 (4)	0.063 (3)	0.174 (6)	0.011 (3)	−0.068 (4)	−0.013 (4)
C309	0.113 (4)	0.048 (3)	0.143 (5)	−0.001 (3)	−0.018 (4)	0.006 (3)
C310	0.135 (5)	0.044 (3)	0.193 (8)	−0.004 (3)	−0.036 (5)	−0.010 (4)
C301	0.146 (6)	0.066 (4)	0.181 (7)	−0.036 (4)	−0.097 (6)	0.028 (4)
C335	0.159 (7)	0.104 (6)	0.145 (7)	−0.018 (6)	−0.011 (6)	0.032 (5)
C304	0.119 (5)	0.049 (3)	0.234 (9)	−0.008 (3)	−0.107 (6)	0.006 (4)
C336	0.211 (11)	0.086 (6)	0.176 (9)	−0.001 (7)	0.019 (9)	0.019 (6)
C311	0.158 (7)	0.061 (4)	0.233 (11)	−0.027 (5)	0.006 (8)	−0.037 (6)
C317	0.123 (8)	0.037 (3)	0.153 (9)	−0.009 (4)	−0.071 (8)	0.016 (4)
C333	0.183 (9)	0.081 (5)	0.168 (8)	0.012 (6)	0.016 (8)	0.017 (5)
C305	0.140 (6)	0.064 (4)	0.244 (10)	−0.013 (4)	−0.110 (7)	0.021 (5)
C318	0.123 (8)	0.037 (3)	0.153 (9)	−0.009 (4)	−0.071 (8)	0.016 (4)
C332	0.227 (11)	0.070 (5)	0.187 (9)	0.014 (6)	0.050 (10)	0.017 (5)
C312	0.248 (12)	0.067 (5)	0.166 (8)	0.039 (6)	−0.030 (8)	−0.016 (5)
C313	0.199 (9)	0.062 (4)	0.164 (7)	0.024 (5)	−0.065 (7)	0.000 (4)
C331	0.151 (6)	0.123 (7)	0.189 (7)	0.038 (5)	−0.048 (5)	0.052 (6)
I402	0.222 (4)	0.0574 (14)	0.336 (8)	0.035 (2)	−0.155 (5)	−0.014 (3)
Zn41	0.125 (5)	0.059 (2)	0.180 (7)	−0.011 (2)	−0.089 (5)	0.023 (4)
I401	0.128 (3)	0.202 (5)	0.216 (5)	−0.032 (3)	−0.069 (3)	0.091 (4)
I403	0.272 (5)	0.0867 (15)	0.434 (8)	−0.074 (2)	0.183 (6)	−0.108 (3)
Zn42	0.281 (7)	0.0450 (13)	0.201 (5)	0.018 (3)	0.082 (5)	0.002 (2)
I404	0.570 (12)	0.117 (2)	0.224 (4)	0.170 (5)	0.168 (6)	0.088 (3)
C330	0.146 (7)	0.111 (7)	0.221 (9)	0.049 (6)	−0.057 (6)	0.053 (7)
Zn43	0.119 (5)	0.053 (2)	0.165 (6)	−0.011 (2)	−0.066 (4)	−0.003 (3)
I405	0.175 (4)	0.165 (4)	0.187 (4)	−0.061 (3)	−0.056 (3)	0.005 (3)
I406	0.130 (2)	0.0532 (11)	0.258 (4)	−0.0047 (10)	−0.057 (3)	−0.0215 (18)
C418	0.123 (8)	0.037 (3)	0.153 (9)	−0.009 (4)	−0.071 (8)	0.016 (4)
C417	0.123 (8)	0.037 (3)	0.153 (9)	−0.009 (4)	−0.071 (8)	0.016 (4)

Geometric parameters (Å, º)

I306—Zn33	2.520 (5)	N301—C301	1.312 (10)
I305—Zn33	2.538 (5)	N301—C305	1.303 (10)
I302—Zn31	2.547 (6)	N301—Zn41	2.073 (11)
Zn33—N306	2.079 (6)	C306—C303	1.466 (8)
Zn33—N00I	2.096 (6)	C303—C302	1.373 (9)
I304—Zn32	2.528 (3)	C303—C304	1.368 (9)
I303—Zn32	2.517 (3)	C323—H323	0.9500
I301—Zn31	2.546 (6)	C323—C322	1.408 (10)
Zn31—N310^i	2.087 (10)	C334—C335	1.389 (12)
Zn31—N301	2.099 (7)	C334—C333	1.369 (13)
Zn32—N305	2.112 (6)	N311—C336	1.303 (14)
Zn32—N311^ii	2.034 (10)	N311—C332	1.363 (13)
N302—C308	1.328 (7)	N311—Zn42^iv	2.177 (12)
N302—C306	1.326 (8)	C322—H322	0.9500
N306—C319	1.329 (8)	C315—H315	0.9500
N306—C323	1.289 (10)	C315—C314	1.376 (8)
N306—Zn43	2.102 (9)	C314—H314	0.9500
N306—Zn53	2.05 (4)	C302—H302	0.9500
N307—C324	1.292 (9)	C302—C301	1.398 (9)
N307—C326	1.321 (9)	C329—H329	0.9500
N309—C325	1.350 (10)	C309—C310	1.350 (10)
N309—C326	1.347 (10)	C309—C313	1.404 (10)
N304—C307	1.326 (8)	C310—H310	0.9500
N304—C308	1.326 (7)	C310—C311	1.395 (11)
N310—C329	1.357 (11)	C301—H301	0.9500
N310—Zn41^iii	1.928 (13)	C335—H335	0.9500
N310—C330	1.304 (15)	C335—C336	1.356 (15)
N303—C307	1.332 (7)	C304—H304	0.9500
N303—C306	1.328 (7)	C304—C305	1.365 (9)
N308—C324	1.372 (9)	C336—H336	0.9500
N308—C325	1.332 (8)	C311—H311	0.9500
N00I—C314	1.323 (7)	C317—H317	0.9500
N00I—C318	1.347 (9)	C317—C318	1.383 (10)
N00I—Zn43	2.065 (9)	C333—H333	0.9500
N00I—Zn53	2.19 (4)	C333—C332	1.369 (15)
N00I—C418	1.349 (15)	C305—H305	0.9500
C321—C320	1.360 (9)	C318—H318	0.9500
C321—C324	1.502 (9)	C332—H332	0.9500
C321—C322	1.390 (10)	C312—H312	0.9500
C320—H320	0.9500	C312—C313	1.365 (11)
C320—C319	1.385 (9)	C313—H313	0.9500
C327—C325	1.469 (11)	C331—H331	0.9500
C327—C328	1.328 (12)	C331—C330	1.451 (16)
C327—C331	1.395 (11)	I402—Zn41	2.480 (11)
C319—H319	0.9500	Zn41—I401	2.512 (12)
C316—C308	1.477 (8)	Zn41—C330^i	2.58 (2)
C316—C315	1.351 (8)	I403—Zn42	2.489 (7)
C316—C317	1.415 (10)	Zn42—I404	2.535 (7)
C316—C417	1.417 (14)	C330—H330	0.9500
C307—C309	1.499 (7)	Zn43—I405	2.497 (9)
C326—C334	1.439 (12)	Zn43—I406	2.549 (9)
C328—H328	0.9500	I506—Zn53	2.45 (4)
C328—C329	1.390 (11)	I505—Zn53	2.45 (4)
N305—C311	1.324 (14)	C418—H418	0.9500
N305—C312	1.296 (13)	C418—C417	1.386 (14)
N305—Zn42	2.120 (7)	C417—H417	0.9500
I306—Zn33—I305	128.3 (2)	C336—N311—Zn42^iv	134.2 (8)
N306—Zn33—I306	108.9 (3)	C332—N311—Zn32^iv	124.3 (9)
N306—Zn33—I305	106.5 (3)	C332—N311—Zn42^iv	107.4 (9)
N306—Zn33—N00I	97.2 (3)	C321—C322—C323	116.4 (8)
N00I—Zn33—I306	110.2 (3)	C321—C322—H322	121.8
N00I—Zn33—I305	101.3 (3)	C323—C322—H322	121.8
I301—Zn31—I302	128.9 (3)	C316—C315—H315	119.7
N310^i—Zn31—I302	102.5 (4)	C316—C315—C314	120.6 (5)
N310^i—Zn31—I301	111.1 (4)	C314—C315—H315	119.7
N310^i—Zn31—N301	98.7 (4)	N00I—C314—C315	122.2 (6)
N301—Zn31—I302	102.2 (3)	N00I—C314—H314	118.9
N301—Zn31—I301	109.3 (4)	C315—C314—H314	118.9
I303—Zn32—I304	123.08 (15)	C303—C302—H302	120.5
N305—Zn32—I304	109.5 (3)	C303—C302—C301	119.1 (6)
N305—Zn32—I303	107.3 (3)	C301—C302—H302	120.5
N311^ii—Zn32—I304	111.1 (3)	N310—C329—C328	122.9 (10)
N311^ii—Zn32—I303	101.8 (3)	N310—C329—H329	118.5
N311^ii—Zn32—N305	101.9 (4)	C328—C329—H329	118.5
C306—N302—C308	115.0 (5)	C310—C309—C307	124.4 (6)
C319—N306—Zn33	124.9 (5)	C310—C309—C313	118.0 (6)
C319—N306—Zn43	115.6 (5)	C313—C309—C307	117.5 (6)
C319—N306—Zn53	145.2 (11)	C309—C310—H310	120.6
C323—N306—Zn33	115.7 (4)	C309—C310—C311	118.8 (8)
C323—N306—C319	119.0 (6)	C311—C310—H310	120.6
C323—N306—Zn43	124.8 (5)	N301—C301—C302	122.4 (6)
C323—N306—Zn53	95.0 (11)	N301—C301—H301	118.8
C324—N307—C326	116.0 (7)	C302—C301—H301	118.8
C326—N309—C325	116.1 (6)	C334—C335—H335	121.9
C307—N304—C308	115.1 (4)	C336—C335—C334	116.2 (11)
C329—N310—Zn31^iii	119.5 (9)	C336—C335—H335	121.9
C329—N310—Zn41^iii	141.0 (11)	C303—C304—H304	119.8
C330—N310—Zn31^iii	125.5 (7)	C305—C304—C303	120.4 (6)
C330—N310—C329	114.5 (8)	C305—C304—H304	119.8
C330—N310—Zn41^iii	104.5 (8)	N311—C336—C335	127.4 (10)
C306—N303—C307	114.3 (5)	N311—C336—H336	116.3
C325—N308—C324	113.4 (7)	C335—C336—H336	116.3
C314—N00I—Zn33	120.4 (4)	N305—C311—C310	122.3 (9)
C314—N00I—C318	117.3 (6)	N305—C311—H311	118.8
C314—N00I—Zn43	124.1 (4)	C310—C311—H311	118.8
C314—N00I—Zn53	114.9 (11)	C316—C317—H317	120.8
C314—N00I—C418	115.6 (10)	C318—C317—C316	118.5 (7)
C318—N00I—Zn33	121.8 (5)	C318—C317—H317	120.8
C418—N00I—Zn43	110.7 (8)	C334—C333—H333	118.7
C320—C321—C324	123.5 (6)	C334—C333—C332	122.7 (10)
C320—C321—C322	119.7 (6)	C332—C333—H333	118.7
C322—C321—C324	116.8 (7)	N301—C305—C304	123.1 (7)
C321—C320—H320	120.6	N301—C305—H305	118.4
C321—C320—C319	118.8 (6)	C304—C305—H305	118.4
C319—C320—H320	120.6	N00I—C318—C317	121.8 (7)
C328—C327—C325	121.3 (6)	N00I—C318—H318	119.1
C328—C327—C331	121.8 (8)	C317—C318—H318	119.1
C331—C327—C325	116.9 (10)	N311—C332—C333	119.0 (11)
N306—C319—C320	122.1 (7)	N311—C332—H332	120.5
N306—C319—H319	118.9	C333—C332—H332	120.5
C320—C319—H319	118.9	N305—C312—H312	118.4
N307—C324—N308	126.6 (6)	N305—C312—C313	123.2 (10)
N307—C324—C321	118.3 (6)	C313—C312—H312	118.4
N308—C324—C321	115.1 (7)	C309—C313—H313	120.6
N309—C325—C327	118.2 (6)	C312—C313—C309	118.7 (8)
N308—C325—N309	124.0 (7)	C312—C313—H313	120.6
N308—C325—C327	117.7 (8)	C327—C331—H331	123.8
C315—C316—C308	123.5 (5)	C327—C331—C330	112.3 (12)
C315—C316—C317	116.4 (7)	C330—C331—H331	123.8
C315—C316—C417	115.8 (9)	N310^i—Zn41—N301	105.0 (5)
C317—C316—C308	119.3 (6)	N310^i—Zn41—I402	117.8 (7)
C417—C316—C308	117.2 (9)	N310^i—Zn41—I401	94.8 (6)
N304—C307—N303	125.3 (5)	N310^i—Zn41—C330^i	29.3 (4)
N304—C307—C309	117.0 (5)	N301—Zn41—I402	116.3 (5)
N303—C307—C309	117.6 (5)	N301—Zn41—I401	94.5 (6)
N307—C326—N309	123.8 (8)	N301—Zn41—C330^i	100.0 (6)
N307—C326—C334	118.9 (7)	I402—Zn41—I401	124.0 (6)
N309—C326—C334	117.3 (7)	I402—Zn41—C330^i	96.6 (6)
N302—C308—C316	117.9 (5)	I401—Zn41—C330^i	124.0 (5)
N304—C308—N302	124.6 (5)	N305—Zn42—N311^ii	97.0 (4)
N304—C308—C316	117.3 (5)	N305—Zn42—I403	120.2 (4)
C327—C328—H328	119.8	N305—Zn42—I404	96.9 (3)
C327—C328—C329	120.3 (7)	N311^ii—Zn42—I403	117.3 (4)
C329—C328—H328	119.8	N311^ii—Zn42—I404	97.2 (4)
C311—N305—Zn32	127.6 (6)	I403—Zn42—I404	122.9 (2)
C311—N305—Zn42	106.1 (7)	N310—C330—C331	128.1 (9)
C312—N305—Zn32	113.2 (7)	N310—C330—Zn41^iii	46.3 (6)
C312—N305—C311	118.6 (7)	N310—C330—H330	116.0
C312—N305—Zn42	135.1 (7)	C331—C330—Zn41^iii	174.4 (10)
C301—N301—Zn31	114.8 (6)	C331—C330—H330	116.0
C301—N301—Zn41	125.6 (5)	N306—Zn43—I405	112.5 (4)
C305—N301—Zn31	126.3 (5)	N306—Zn43—I406	102.6 (4)
C305—N301—C301	118.2 (6)	N00I—Zn43—N306	97.5 (4)
C305—N301—Zn41	115.2 (6)	N00I—Zn43—I405	111.9 (4)
N302—C306—N303	125.3 (5)	N00I—Zn43—I406	102.8 (4)
N302—C306—C303	116.9 (5)	I405—Zn43—I406	125.5 (4)
N303—C306—C303	117.8 (5)	N306—Zn53—N00I	95.3 (16)
C302—C303—C306	122.2 (6)	N306—Zn53—I506	127.8 (17)
C304—C303—C306	121.0 (5)	N306—Zn53—I505	90.3 (14)
C304—C303—C302	116.7 (5)	N00I—Zn53—I506	119.8 (15)
N306—C323—H323	118.1	N00I—Zn53—I505	86.9 (13)
N306—C323—C322	123.7 (7)	I505—Zn53—I506	126.0 (18)
C322—C323—H323	118.1	N00I—C418—H418	119.1
C335—C334—C326	122.5 (9)	N00I—C418—C417	121.8 (14)
C333—C334—C326	120.0 (8)	C417—C418—H418	119.1
C333—C334—C335	117.5 (10)	C316—C417—H417	121.0
Zn32^iv—N311—Zn42^iv	22.0 (2)	C418—C417—C316	118.0 (13)
C336—N311—Zn32^iv	118.6 (8)	C418—C417—H417	121.0
C336—N311—C332	117.0 (11)
Zn33—N306—C319—C320	166.6 (4)	C328—C327—C325—N309	−159.1 (6)
Zn33—N306—C323—C322	−167.0 (6)	C328—C327—C325—N308	22.5 (8)
Zn33—N00I—C314—C315	−173.7 (7)	C328—C327—C331—C330	−1.4 (13)
Zn33—N00I—C318—C317	174.1 (11)	N305—C312—C313—C309	4 (2)
Zn31^iii—N310—C329—C328	172.9 (5)	C306—N302—C308—N304	6.6 (11)
Zn31^iii—N310—C330—C331	−173.3 (9)	C306—N302—C308—C316	−179.3 (7)
Zn31—N301—C301—C302	−170.7 (9)	C306—N303—C307—N304	2.0 (11)
Zn31—N301—C305—C304	168.1 (10)	C306—N303—C307—C309	−175.4 (7)
Zn32—N305—C311—C310	176.2 (8)	C306—C303—C302—C301	−179.9 (9)
Zn32—N305—C312—C313	−179.1 (11)	C306—C303—C304—C305	178.6 (10)
Zn32^iv—N311—C336—C335	169.9 (10)	C303—C302—C301—N301	0.3 (16)
Zn32^iv—N311—C332—C333	−170.3 (8)	C303—C304—C305—N301	3 (2)
N302—C306—C303—C302	176.0 (8)	C323—N306—C319—C320	−5.4 (8)
N302—C306—C303—C304	−4.9 (12)	C334—C335—C336—N311	4.5 (18)
N306—C323—C322—C321	−2.4 (11)	C334—C333—C332—N311	−4.0 (17)
N307—C326—C334—C335	166.0 (7)	C322—C321—C320—C319	1.5 (8)
N307—C326—C334—C333	−14.9 (10)	C322—C321—C324—N307	0.9 (8)
N309—C326—C334—C335	−11.4 (10)	C322—C321—C324—N308	−179.0 (5)
N309—C326—C334—C333	167.7 (7)	C315—C316—C308—N302	1.3 (11)
N304—C307—C309—C310	−179.7 (8)	C315—C316—C308—N304	175.9 (7)
N304—C307—C309—C313	−0.5 (12)	C315—C316—C317—C318	14.2 (19)
N303—C307—C309—C310	−2.2 (12)	C315—C316—C417—C418	−14 (3)
N303—C307—C309—C313	177.0 (9)	C314—N00I—C318—C317	−15 (2)
N303—C306—C303—C302	−1.5 (12)	C314—N00I—C418—C417	24 (3)
N303—C306—C303—C304	177.6 (9)	C302—C303—C304—C305	−2.2 (16)
N00I—C418—C417—C316	−7 (3)	C329—N310—C330—C331	−1.4 (18)
C321—C320—C319—N306	1.8 (8)	C329—N310—C330—Zn41^iii	178.8 (10)
C320—C321—C324—N307	−179.6 (5)	C309—C310—C311—N305	−1.4 (17)
C320—C321—C324—N308	0.5 (7)	C310—C309—C313—C312	0.1 (17)
C320—C321—C322—C323	−1.3 (9)	C301—N301—C305—C304	−1.2 (19)
C327—C328—C329—N310	−0.2 (11)	C335—C334—C333—C332	2.1 (15)
C327—C331—C330—N310	1.9 (18)	C304—C303—C302—C301	0.9 (14)
C319—N306—C323—C322	5.7 (10)	C336—N311—C332—C333	5.7 (16)
C324—N307—C326—N309	−3.1 (9)	C311—N305—C312—C313	−7 (2)
C324—N307—C326—C334	179.7 (5)	C317—C316—C308—N302	−168.3 (14)
C324—N308—C325—N309	−2.3 (7)	C317—C316—C308—N304	6.3 (16)
C324—N308—C325—C327	176.1 (5)	C317—C316—C315—C314	−14.4 (17)
C324—C321—C320—C319	−178.1 (5)	C333—C334—C335—C336	−2.0 (13)
C324—C321—C322—C323	178.3 (6)	C305—N301—C301—C302	−0.1 (17)
C325—N309—C326—N307	3.2 (8)	C318—N00I—C314—C315	14.8 (18)
C325—N309—C326—C334	−179.5 (5)	C332—N311—C336—C335	−6.4 (18)
C325—N308—C324—N307	2.5 (8)	C312—N305—C311—C310	5.7 (17)
C325—N308—C324—C321	−177.6 (4)	C313—C309—C310—C311	−1.4 (15)
C325—C327—C328—C329	−177.0 (6)	C331—C327—C325—N309	23.1 (9)
C325—C327—C331—C330	176.4 (8)	C331—C327—C325—N308	−155.4 (7)
C316—C315—C314—N00I	−0.1 (14)	C331—C327—C328—C329	0.7 (11)
C316—C317—C318—N00I	0 (2)	Zn41^iii—N310—C329—C328	178.7 (8)
C307—N304—C308—N302	−2.1 (11)	Zn41^iii—N310—C330—C331	179.8 (11)
C307—N304—C308—C316	−176.3 (7)	Zn41—N301—C301—C302	167.7 (10)
C307—N303—C306—N302	3.2 (11)	Zn41—N301—C305—C304	−170.3 (11)
C307—N303—C306—C303	−179.5 (7)	Zn42—N305—C311—C310	−177.2 (9)
C307—C309—C310—C311	177.8 (9)	Zn42—N305—C312—C313	176.7 (10)
C307—C309—C313—C312	−179.2 (11)	Zn42^iv—N311—C336—C335	−170.5 (9)
C326—N307—C324—N308	0.0 (8)	Zn42^iv—N311—C332—C333	173.9 (9)
C326—N307—C324—C321	−179.9 (5)	C330—N310—C329—C328	0.5 (12)
C326—N309—C325—N308	−0.3 (8)	Zn43—N306—C319—C320	165.7 (5)
C326—N309—C325—C327	−178.7 (5)	Zn43—N306—C323—C322	−164.5 (6)
C326—C334—C335—C336	177.0 (8)	Zn43—N00I—C314—C315	−163.6 (7)
C326—C334—C333—C332	−177.0 (9)	Zn43—N00I—C418—C417	171.9 (17)
C308—N302—C306—N303	−7.2 (11)	Zn53—N306—C319—C320	160.4 (19)
C308—N302—C306—C303	175.5 (7)	Zn53—N306—C323—C322	−166.2 (13)
C308—N304—C307—N303	−2.5 (11)	Zn53—N00I—C314—C315	164.6 (13)
C308—N304—C307—C309	174.9 (7)	C418—N00I—C314—C315	−20.7 (19)
C308—C316—C315—C314	175.7 (8)	C417—C316—C308—N302	159.5 (16)
C308—C316—C317—C318	−175.4 (11)	C417—C316—C308—N304	−25.9 (17)
C308—C316—C417—C418	−173.4 (16)	C417—C316—C315—C314	17.3 (19)

Symmetry codes: (i) x+1/2, −y+3/2, z+1/2; (ii) x, −y+2, z+1/2; (iii) x−1/2, −y+3/2, z−1/2; (iv) x, −y+2, z−1/2.

catena-[bis(mu-2,4,6-tri(pyridin-4-yl)-1,3,5-triazine)-hexaiodo-tri-zinc (4_10_24c)

Crystal data

C36H24I6N12Zn3	F(000) = 5856
Mr = 1582.18	Dx = 1.386 Mg m^−3
Monoclinic, C2/c	Cu Kα radiation, λ = 1.54184 Å
a = 34.3369 (12) Å	Cell parameters from 12682 reflections
b = 15.0656 (4) Å	θ = 2.7–66.3°
c = 29.8140 (12) Å	µ = 20.49 mm^−1
β = 100.460 (3)°	T = 100 K
V = 15166.7 (9) Å^3	Block, colourless
Z = 8	0.2 × 0.14 × 0.09 mm

Data collection

Rigaku 007HF diffractometer equipped with Arc)Sec VHF Varimax confocal mirrors and a UG2 goniometer and HyPix Arc-100 detector	13796 independent reflections
Radiation source: Rotating anode, Rigaku 007 HF	9615 reflections with I > 2σ(I)
Arc)Sec VHF Varimax focusing mirrors monochromator	Rint = 0.043
Detector resolution: 10 pixels mm^-1	θmax = 68.3°, θmin = 2.6°
profile data from ω–scans	h = −36→41
Absorption correction: analytical CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.	k = −18→18
Tmin = 0.058, Tmax = 0.312	l = −35→35
70635 measured reflections

Refinement

Refinement on F^2	Primary atom site location: dual
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.065	H-atom parameters constrained
wR(F^2) = 0.228	w = 1/[σ^2(Fo^2) + (0.1328P)^2 + 19.9313P] where P = (Fo^2 + 2Fc^2)/3
S = 1.10	(Δ/σ)max < 0.001
13796 reflections	Δρmax = 0.71 e Å^−3
622 parameters	Δρmin = −0.81 e Å^−3
21 restraints

Special details

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 (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
I405	0.88716 (15)	0.2621 (3)	0.93846 (14)	0.1298 (17)	0.446
I406	0.98073 (19)	0.3541 (5)	0.86212 (16)	0.152 (2)	0.446
I303	0.6213 (2)	0.2626 (4)	0.5707 (2)	0.175 (3)	0.4844
I402	0.37532 (8)	0.65786 (16)	0.80721 (9)	0.1180 (7)	0.4781
Zn43	0.9234 (3)	0.3803 (8)	0.9022 (4)	0.119 (4)	0.446
I401	0.26912 (9)	0.73296 (18)	0.70597 (11)	0.1338 (8)	0.4781
I304	0.66037 (18)	0.4522 (5)	0.46659 (18)	0.171 (2)	0.4844
Zn32	0.6356 (2)	0.4175 (5)	0.5396 (3)	0.116 (2)	0.4844
Zn41	0.32972 (14)	0.6384 (4)	0.73113 (18)	0.0977 (11)	0.4781
N303	0.4309 (2)	0.7777 (4)	0.5599 (2)	0.0952 (19)
N308	0.78080 (16)	0.5521 (3)	0.7243 (2)	0.0851 (17)
N305	0.4382 (2)	1.0244 (4)	0.4518 (2)	0.0894 (17)
N312	0.87991 (17)	0.4485 (3)	0.8595 (2)	0.0887 (18)
N309	0.76649 (18)	0.6887 (4)	0.6843 (2)	0.0898 (17)
N302	0.4653 (2)	0.6432 (4)	0.5828 (2)	0.094 (2)
N304	0.48346 (19)	0.7322 (4)	0.5245 (2)	0.0913 (18)
N310	0.81810 (18)	0.6800 (3)	0.7496 (2)	0.0931 (19)
N306	0.5842 (3)	0.4868 (6)	0.5427 (4)	0.121 (3)
C309	0.4514 (2)	0.8736 (4)	0.5040 (2)	0.0802 (19)
C317	0.5208 (2)	0.5981 (5)	0.5480 (3)	0.092 (2)
C313	0.4683 (2)	0.9662 (5)	0.4469 (3)	0.0800 (17)
H313	0.484697	0.979051	0.425274	0.096*
C326	0.7944 (2)	0.7256 (4)	0.7167 (3)	0.092 (2)
C327	0.8095 (2)	0.5943 (4)	0.7526 (3)	0.085 (2)
C307	0.4559 (3)	0.7872 (5)	0.5310 (3)	0.089 (2)
N311	0.8139 (3)	1.0030 (4)	0.7220 (4)	0.129 (3)
C314	0.4749 (2)	0.8895 (5)	0.4729 (3)	0.089 (2)
H314	0.495362	0.849234	0.469061	0.106*
N307	0.6738 (2)	0.4709 (4)	0.5952 (3)	0.131 (3)
C335	0.8339 (2)	0.5438 (4)	0.7905 (3)	0.083 (2)
C325	0.7620 (2)	0.6016 (4)	0.6898 (3)	0.087 (2)
C308	0.4877 (3)	0.6602 (5)	0.5514 (3)	0.094 (3)
C334	0.8265 (2)	0.4555 (4)	0.7971 (3)	0.098 (3)
H334	0.805405	0.425904	0.777881	0.118*
C322	0.7317 (2)	0.5567 (4)	0.6566 (3)	0.092 (2)
C333	0.8502 (2)	0.4112 (5)	0.8316 (3)	0.097 (2)
H333	0.844946	0.350104	0.835818	0.116*
C306	0.4376 (3)	0.7026 (5)	0.5854 (3)	0.093 (2)
C328	0.8011 (2)	0.8224 (5)	0.7172 (3)	0.092 (2)
N301	0.3605 (4)	0.6575 (6)	0.6761 (4)	0.149 (4)
C311	0.4175 (3)	1.0069 (6)	0.4834 (3)	0.105 (3)
H311	0.398380	1.049487	0.488500	0.126*
C303	0.4116 (3)	0.6881 (5)	0.6169 (3)	0.094 (2)
C318	0.5373 (3)	0.5928 (6)	0.5109 (4)	0.115 (3)
H318	0.527514	0.628715	0.485110	0.138*
C321	0.7081 (2)	0.6021 (6)	0.6209 (3)	0.107 (3)
H321	0.711543	0.664014	0.616990	0.129*
C310	0.4213 (3)	0.9303 (6)	0.5102 (3)	0.110 (3)
H310	0.404279	0.918126	0.531238	0.133*
C319	0.5685 (3)	0.5356 (6)	0.5097 (4)	0.114 (3)
H319	0.578885	0.532606	0.482351	0.137*
C323	0.7242 (3)	0.4677 (5)	0.6610 (4)	0.127 (4)
H323	0.738035	0.434676	0.686058	0.152*
C320	0.6800 (3)	0.5567 (5)	0.5919 (3)	0.125 (4)
H320	0.664045	0.588497	0.567802	0.150*
C304	0.4181 (4)	0.6246 (7)	0.6506 (4)	0.126 (3)
H304	0.441234	0.588993	0.653619	0.151*
C302	0.3779 (4)	0.7320 (7)	0.6161 (4)	0.132 (4)
H302	0.371982	0.778125	0.594207	0.159*
C329	0.7794 (3)	0.8794 (5)	0.6856 (4)	0.140 (4)
H329	0.759364	0.857552	0.661972	0.169*
C324	0.6966 (3)	0.4275 (6)	0.6284 (5)	0.165 (6)
H324	0.693602	0.364971	0.629892	0.197*
C330	0.7879 (4)	0.9709 (8)	0.6898 (6)	0.167 (6)
H330	0.773803	1.010444	0.667875	0.201*
C336	0.8619 (3)	0.5839 (5)	0.8198 (4)	0.146 (5)
H336	0.866618	0.645471	0.816584	0.176*
C337	0.8846 (3)	0.5362 (6)	0.8553 (4)	0.148 (5)
H337	0.903702	0.566508	0.877002	0.178*
C305	0.3932 (5)	0.6114 (7)	0.6790 (5)	0.151 (5)
H305	0.399225	0.567469	0.702095	0.181*
C316	0.5359 (4)	0.5468 (8)	0.5857 (5)	0.149 (4)
H316	0.525775	0.547426	0.613254	0.179*
C301	0.3512 (4)	0.7177 (7)	0.6434 (5)	0.133 (4)
H301	0.326902	0.749212	0.639338	0.159*
C332	0.8292 (4)	0.8618 (6)	0.7493 (4)	0.143 (5)
H332	0.845302	0.826109	0.771590	0.171*
C331	0.8346 (5)	0.9510 (6)	0.7497 (5)	0.180 (7)
H331	0.855029	0.975468	0.772105	0.216*
I403	0.6133 (2)	0.2578 (4)	0.5912 (3)	0.198 (4)	0.4678
Zn42	0.6298 (2)	0.3990 (5)	0.5519 (3)	0.146 (5)	0.4678
I404	0.65268 (19)	0.4133 (5)	0.4764 (2)	0.201 (3)	0.4678
I301	0.25179 (12)	0.71690 (19)	0.68020 (19)	0.228 (2)	0.4934
Zn31	0.3151 (2)	0.6427 (3)	0.7150 (2)	0.167 (3)	0.4934
I302	0.35266 (16)	0.6788 (2)	0.79531 (14)	0.235 (2)	0.4934
I305	0.88189 (13)	0.2648 (2)	0.94546 (9)	0.0873 (7)	0.5158
Zn33	0.92032 (19)	0.3745 (5)	0.90559 (18)	0.0617 (10)	0.5158
I306	0.97521 (11)	0.3457 (3)	0.86120 (8)	0.0818 (5)	0.5158
I503	0.5963 (4)	0.2682 (10)	0.6073 (4)	0.080*	0.0478
I504	0.6443 (5)	0.4164 (10)	0.4942 (5)	0.080*	0.0478
Zn52	0.6191 (12)	0.396 (3)	0.5660 (13)	0.080*	0.0478
I501	0.2406 (6)	0.6980 (15)	0.6445 (6)	0.080*	0.0285
I502	0.3190 (5)	0.7038 (14)	0.7761 (6)	0.080*	0.0285
Zn51	0.3033 (14)	0.647 (4)	0.6911 (14)	0.080*	0.0285
C315	0.5697 (4)	0.4907 (8)	0.5783 (6)	0.150 (5)
H315	0.581602	0.454221	0.603026	0.181*
I505	0.8607 (5)	0.2796 (10)	0.9557 (5)	0.080*	0.0381
I506	0.9690 (6)	0.3440 (14)	0.8857 (7)	0.080*	0.0381
Zn53	0.9082 (14)	0.378 (4)	0.9194 (18)	0.080*	0.0381

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
I405	0.111 (2)	0.0504 (11)	0.202 (4)	0.0000 (11)	−0.041 (2)	0.0076 (18)
I406	0.149 (4)	0.120 (3)	0.160 (3)	0.050 (3)	−0.045 (2)	−0.008 (2)
I303	0.150 (3)	0.0634 (12)	0.250 (4)	0.0038 (16)	−0.126 (3)	−0.0180 (18)
I402	0.1695 (16)	0.0603 (7)	0.1131 (9)	−0.0146 (8)	−0.0038 (10)	−0.0091 (6)
Zn43	0.117 (6)	0.051 (3)	0.156 (7)	0.011 (3)	−0.061 (4)	−0.005 (3)
I401	0.1421 (16)	0.0548 (8)	0.201 (2)	0.0194 (8)	0.0226 (13)	0.0306 (9)
I304	0.114 (2)	0.231 (5)	0.1494 (19)	0.017 (2)	−0.0273 (14)	−0.098 (3)
Zn32	0.099 (3)	0.074 (3)	0.151 (3)	0.017 (2)	−0.046 (2)	−0.037 (3)
Zn41	0.1195 (19)	0.0388 (13)	0.124 (2)	−0.0057 (12)	−0.0060 (17)	0.0085 (13)
N303	0.096 (4)	0.071 (4)	0.103 (4)	−0.001 (3)	−0.024 (4)	0.009 (3)
N308	0.072 (3)	0.036 (2)	0.129 (4)	0.003 (2)	−0.031 (3)	−0.004 (3)
N305	0.101 (4)	0.064 (3)	0.090 (4)	0.009 (3)	−0.017 (3)	0.006 (3)
N312	0.081 (3)	0.044 (3)	0.122 (4)	0.001 (2)	−0.031 (3)	−0.010 (3)
N309	0.093 (4)	0.043 (3)	0.118 (4)	0.009 (3)	−0.023 (3)	0.002 (3)
N302	0.101 (4)	0.062 (3)	0.099 (4)	−0.008 (3)	−0.039 (4)	0.006 (3)
N304	0.089 (4)	0.061 (3)	0.105 (4)	0.002 (3)	−0.032 (3)	0.003 (3)
N310	0.088 (4)	0.039 (2)	0.132 (5)	0.001 (2)	−0.034 (3)	−0.003 (3)
N306	0.104 (6)	0.099 (6)	0.139 (6)	−0.004 (4)	−0.041 (5)	−0.007 (5)
C309	0.087 (4)	0.057 (4)	0.082 (4)	0.006 (3)	−0.025 (4)	0.000 (3)
C317	0.087 (5)	0.058 (4)	0.107 (5)	−0.002 (3)	−0.042 (4)	0.000 (4)
C313	0.066 (4)	0.067 (4)	0.097 (4)	0.007 (3)	−0.012 (3)	0.006 (3)
C326	0.077 (4)	0.049 (3)	0.131 (6)	0.004 (3)	−0.029 (4)	0.004 (3)
C327	0.080 (4)	0.042 (3)	0.115 (5)	0.002 (3)	−0.028 (4)	−0.002 (3)
C307	0.091 (5)	0.065 (4)	0.096 (5)	0.004 (4)	−0.022 (4)	0.006 (4)
N311	0.155 (8)	0.040 (3)	0.178 (8)	−0.015 (4)	−0.004 (6)	−0.011 (4)
C314	0.092 (5)	0.054 (4)	0.100 (5)	0.002 (3)	−0.034 (4)	−0.001 (3)
N307	0.099 (4)	0.056 (3)	0.199 (7)	0.025 (3)	−0.079 (5)	−0.035 (4)
C335	0.076 (4)	0.043 (3)	0.112 (5)	0.003 (3)	−0.028 (3)	−0.003 (3)
C325	0.075 (4)	0.047 (3)	0.124 (5)	0.007 (3)	−0.022 (4)	−0.005 (3)
C308	0.099 (5)	0.054 (4)	0.106 (5)	0.000 (4)	−0.045 (5)	0.011 (4)
C334	0.101 (5)	0.041 (3)	0.126 (6)	−0.002 (3)	−0.050 (4)	−0.007 (3)
C322	0.086 (4)	0.040 (3)	0.125 (5)	0.013 (3)	−0.043 (4)	−0.006 (3)
C333	0.106 (5)	0.051 (3)	0.112 (5)	0.000 (3)	−0.036 (4)	0.010 (3)
C306	0.098 (5)	0.062 (4)	0.102 (5)	−0.002 (4)	−0.025 (4)	0.008 (4)
C328	0.096 (5)	0.050 (3)	0.120 (6)	0.004 (3)	−0.008 (4)	0.001 (4)
N301	0.209 (11)	0.063 (5)	0.187 (9)	−0.035 (6)	0.067 (8)	−0.010 (5)
C311	0.106 (6)	0.084 (5)	0.122 (6)	0.035 (5)	0.014 (5)	0.016 (5)
C303	0.104 (6)	0.066 (4)	0.101 (5)	0.007 (4)	−0.011 (5)	−0.001 (4)
C318	0.114 (6)	0.068 (5)	0.135 (7)	0.020 (4)	−0.051 (6)	−0.012 (5)
C321	0.096 (5)	0.067 (4)	0.136 (6)	0.008 (4)	−0.041 (5)	−0.008 (4)
C310	0.112 (6)	0.100 (6)	0.116 (6)	0.033 (5)	0.009 (5)	0.013 (5)
C319	0.100 (5)	0.068 (4)	0.150 (7)	0.017 (4)	−0.044 (5)	−0.007 (5)
C323	0.112 (6)	0.047 (4)	0.180 (8)	0.008 (4)	−0.082 (6)	0.001 (4)
C320	0.131 (7)	0.060 (4)	0.147 (7)	0.035 (4)	−0.076 (6)	−0.023 (4)
C304	0.133 (8)	0.094 (7)	0.159 (9)	0.007 (6)	0.048 (8)	0.037 (6)
C302	0.175 (11)	0.080 (6)	0.144 (8)	0.014 (7)	0.034 (8)	0.031 (6)
C329	0.146 (8)	0.039 (4)	0.205 (11)	−0.001 (4)	−0.052 (8)	0.021 (5)
C324	0.145 (8)	0.052 (4)	0.238 (12)	0.008 (5)	−0.119 (9)	−0.007 (6)
C330	0.146 (10)	0.075 (7)	0.271 (17)	0.040 (7)	0.013 (11)	0.058 (9)
C336	0.142 (7)	0.044 (4)	0.202 (10)	−0.006 (4)	−0.107 (7)	0.019 (5)
C337	0.142 (8)	0.056 (4)	0.197 (10)	−0.001 (5)	−0.101 (8)	0.006 (5)
C305	0.224 (15)	0.073 (6)	0.149 (9)	0.044 (8)	0.020 (10)	0.017 (6)
C316	0.137 (8)	0.105 (7)	0.184 (10)	0.043 (7)	−0.029 (8)	0.048 (7)
C301	0.143 (9)	0.077 (6)	0.187 (11)	0.028 (6)	0.055 (9)	0.027 (7)
C332	0.203 (12)	0.053 (4)	0.141 (8)	−0.017 (6)	−0.051 (8)	0.012 (5)
C331	0.279 (18)	0.046 (5)	0.181 (11)	−0.042 (7)	−0.047 (11)	0.008 (6)
I403	0.150 (3)	0.0590 (12)	0.328 (9)	−0.0029 (14)	−0.104 (5)	−0.018 (3)
Zn42	0.098 (4)	0.060 (2)	0.231 (9)	0.017 (3)	−0.099 (5)	−0.026 (4)
I404	0.107 (3)	0.235 (6)	0.232 (5)	0.033 (3)	−0.048 (3)	−0.139 (4)
I301	0.252 (4)	0.0760 (17)	0.407 (6)	0.070 (2)	0.197 (5)	0.095 (3)
Zn31	0.283 (9)	0.0407 (15)	0.201 (7)	−0.001 (4)	0.109 (7)	0.003 (4)
I302	0.396 (6)	0.108 (2)	0.236 (4)	−0.122 (3)	0.147 (4)	−0.080 (2)
I305	0.1126 (15)	0.0590 (10)	0.0892 (8)	−0.0174 (9)	0.0154 (9)	−0.0048 (6)
Zn33	0.067 (2)	0.048 (2)	0.0621 (13)	−0.0018 (14)	−0.0083 (12)	−0.0022 (12)
I306	0.0825 (8)	0.0880 (11)	0.0708 (9)	0.0172 (7)	0.0026 (7)	0.0071 (7)
C315	0.115 (8)	0.093 (7)	0.210 (13)	0.035 (6)	−0.060 (9)	0.035 (9)

Geometric parameters (Å, º)

I405—Zn43	2.525 (10)	C334—H334	0.9500
I406—Zn43	2.513 (10)	C334—C333	1.365 (9)
I303—Zn32	2.592 (9)	C322—C321	1.395 (10)
I402—Zn41	2.528 (5)	C322—C323	1.375 (10)
Zn43—N305^i	2.059 (14)	C333—H333	0.9500
Zn43—N312	2.051 (10)	C306—C303	1.424 (12)
I401—Zn41	2.521 (5)	C328—C329	1.387 (11)
I304—Zn32	2.531 (9)	C328—C332	1.366 (12)
Zn32—N306	2.069 (12)	N301—C305	1.311 (17)
Zn32—N307	2.079 (9)	N301—C301	1.327 (15)
Zn41—N311^ii	2.115 (9)	N301—Zn31	2.117 (12)
Zn41—N301	2.127 (12)	N301—Zn51	2.10 (5)
N303—C307	1.328 (11)	C311—H311	0.9500
N303—C306	1.360 (10)	C311—C310	1.395 (12)
N308—C327	1.334 (8)	C311—Zn53^iii	2.55 (6)
N308—C325	1.337 (9)	C303—C304	1.377 (13)
N305—C313	1.383 (10)	C303—C302	1.332 (15)
N305—C311	1.304 (11)	C318—H318	0.9500
N305—Zn33^iii	2.071 (9)	C318—C319	1.380 (13)
N305—Zn53^iii	1.95 (6)	C321—H321	0.9500
N312—C333	1.320 (9)	C321—C320	1.357 (11)
N312—C337	1.340 (10)	C310—H310	0.9500
N312—Zn33	2.088 (8)	C319—H319	0.9500
N312—Zn53	2.15 (5)	C323—H323	0.9500
N309—C326	1.351 (9)	C323—C324	1.369 (11)
N309—C325	1.336 (9)	C320—H320	0.9500
N302—C308	1.339 (12)	C304—H304	0.9500
N302—C306	1.319 (11)	C304—C305	1.322 (17)
N304—C307	1.299 (11)	C302—H302	0.9500
N304—C308	1.342 (9)	C302—C301	1.345 (15)
N310—C326	1.343 (9)	C329—H329	0.9500
N310—C327	1.332 (8)	C329—C330	1.410 (15)
N306—C319	1.266 (12)	C324—H324	0.9500
N306—Zn42	2.030 (12)	C330—H330	0.9500
N306—Zn52	1.86 (5)	C336—H336	0.9500
N306—C315	1.253 (17)	C336—C337	1.395 (11)
C309—C307	1.523 (10)	C337—H337	0.9500
C309—C314	1.356 (11)	C305—H305	0.9500
C309—C310	1.381 (11)	C316—H316	0.9500
C317—C308	1.491 (12)	C316—C315	1.484 (19)
C317—C318	1.333 (14)	C301—H301	0.9500
C317—C316	1.385 (12)	C332—H332	0.9500
C313—H313	0.9500	C332—C331	1.356 (12)
C313—C314	1.388 (10)	C331—H331	0.9500
C326—C328	1.476 (9)	I403—Zn42	2.541 (9)
C327—C335	1.489 (9)	Zn42—I404	2.524 (10)
N311—C330	1.281 (17)	I301—Zn31	2.496 (8)
N311—C331	1.261 (15)	Zn31—I302	2.565 (8)
N311—Zn31^iv	2.116 (9)	I305—Zn33	2.541 (6)
N311—Zn51^iv	2.35 (6)	Zn33—I306	2.529 (6)
C314—H314	0.9500	I503—Zn52	2.49 (5)
N307—C320	1.316 (11)	I504—Zn52	2.47 (4)
N307—C324	1.318 (11)	I501—Zn51	2.46 (5)
N307—Zn42	2.103 (9)	I502—Zn51	2.64 (5)
N307—Zn52	2.23 (5)	C315—H315	0.9500
C335—C334	1.373 (9)	I505—Zn53	2.58 (5)
C335—C336	1.322 (10)	I506—Zn53	2.53 (5)
C325—C322	1.466 (9)
I406—Zn43—I405	125.6 (5)	C305—N301—Zn51	140.3 (18)
N305^i—Zn43—I405	105.1 (5)	C301—N301—Zn41	125.0 (10)
N305^i—Zn43—I406	109.8 (5)	C301—N301—Zn31	111.9 (10)
N312—Zn43—I405	105.0 (4)	C301—N301—Zn51	95.8 (17)
N312—Zn43—I406	109.2 (5)	N305—C311—H311	117.5
N312—Zn43—N305^i	98.8 (5)	N305—C311—C310	125.0 (8)
I304—Zn32—I303	127.5 (4)	N305—C311—Zn53^iii	48.3 (12)
N306—Zn32—I303	102.6 (5)	C310—C311—H311	117.5
N306—Zn32—I304	110.9 (5)	C310—C311—Zn53^iii	167.0 (14)
N306—Zn32—N307	101.0 (4)	Zn53^iii—C311—H311	70.5
N307—Zn32—I303	101.3 (4)	C304—C303—C306	123.5 (9)
N307—Zn32—I304	110.1 (5)	C302—C303—C306	124.1 (8)
I401—Zn41—I402	123.0 (3)	C302—C303—C304	112.4 (10)
N311^ii—Zn41—I402	109.2 (4)	C317—C318—H318	119.8
N311^ii—Zn41—I401	109.2 (4)	C317—C318—C319	120.4 (10)
N311^ii—Zn41—N301	100.5 (4)	C319—C318—H318	119.8
N301—Zn41—I402	111.3 (4)	C322—C321—H321	120.5
N301—Zn41—I401	101.1 (4)	C320—C321—C322	119.1 (8)
C307—N303—C306	112.9 (8)	C320—C321—H321	120.5
C327—N308—C325	114.7 (5)	C309—C310—C311	115.5 (9)
Zn43^iii—N305—Zn33^iii	5.0 (4)	C309—C310—H310	122.3
C313—N305—Zn43^iii	117.2 (6)	C311—C310—H310	122.3
C313—N305—Zn33^iii	122.1 (6)	N306—C319—C318	124.5 (12)
C313—N305—Zn53^iii	139.7 (16)	N306—C319—H319	117.8
C311—N305—Zn43^iii	124.3 (6)	C318—C319—H319	117.8
C311—N305—C313	117.7 (6)	C322—C323—H323	120.6
C311—N305—Zn33^iii	119.6 (6)	C324—C323—C322	118.7 (8)
C311—N305—Zn53^iii	101.7 (15)	C324—C323—H323	120.6
C333—N312—Zn43	124.7 (6)	N307—C320—C321	123.5 (7)
C333—N312—C337	117.0 (6)	N307—C320—H320	118.2
C333—N312—Zn33	122.2 (5)	C321—C320—H320	118.2
C333—N312—Zn53	119.6 (16)	C303—C304—H304	118.8
C337—N312—Zn43	117.7 (6)	C305—C304—C303	122.4 (11)
C337—N312—Zn33	120.7 (5)	C305—C304—H304	118.8
C337—N312—Zn53	121.3 (17)	C303—C302—H302	116.8
C325—N309—C326	113.5 (6)	C303—C302—C301	126.5 (10)
C306—N302—C308	115.0 (7)	C301—C302—H302	116.8
C307—N304—C308	115.4 (8)	C328—C329—H329	121.1
C327—N310—C326	115.6 (6)	C328—C329—C330	117.9 (10)
C319—N306—Zn32	120.4 (10)	C330—C329—H329	121.1
C319—N306—Zn42	133.9 (10)	N307—C324—C323	123.6 (8)
C319—N306—Zn52	150.2 (15)	N307—C324—H324	118.2
C315—N306—Zn32	122.2 (8)	C323—C324—H324	118.2
C315—N306—C319	116.9 (11)	N311—C330—C329	122.7 (11)
C315—N306—Zn42	109.2 (8)	N311—C330—H330	118.6
C315—N306—Zn52	92.6 (13)	C329—C330—H330	118.6
C314—C309—C307	119.8 (7)	C335—C336—H336	119.8
C314—C309—C310	122.3 (7)	C335—C336—C337	120.4 (7)
C310—C309—C307	117.7 (9)	C337—C336—H336	119.8
C318—C317—C308	122.6 (7)	N312—C337—C336	121.2 (7)
C318—C317—C316	119.1 (10)	N312—C337—H337	119.4
C316—C317—C308	118.2 (10)	C336—C337—H337	119.4
N305—C313—H313	119.4	N301—C305—C304	121.5 (11)
N305—C313—C314	121.2 (8)	N301—C305—H305	119.2
C314—C313—H313	119.4	C304—C305—H305	119.2
N309—C326—C328	120.1 (6)	C317—C316—H316	123.7
N310—C326—N309	124.6 (6)	C317—C316—C315	112.7 (13)
N310—C326—C328	115.3 (6)	C315—C316—H316	123.7
N308—C327—C335	119.0 (5)	N301—C301—C302	117.1 (11)
N310—C327—N308	124.6 (6)	N301—C301—H301	121.5
N310—C327—C335	116.4 (5)	C302—C301—H301	121.5
N303—C307—C309	114.8 (7)	C328—C332—H332	119.5
N304—C307—N303	127.0 (7)	C331—C332—C328	121.0 (10)
N304—C307—C309	118.2 (9)	C331—C332—H332	119.5
Zn41^iv—N311—Zn31^iv	17.2 (2)	N311—C331—C332	123.4 (12)
Zn41^iv—N311—Zn51^iv	35.1 (12)	N311—C331—H331	118.3
C330—N311—Zn41^iv	126.0 (8)	C332—C331—H331	118.3
C330—N311—Zn31^iv	108.9 (8)	N306—Zn42—N307	101.5 (4)
C330—N311—Zn51^iv	90.9 (13)	N306—Zn42—I403	112.2 (5)
C331—N311—Zn41^iv	114.5 (8)	N306—Zn42—I404	100.4 (5)
C331—N311—C330	119.3 (8)	N307—Zn42—I403	110.1 (4)
C331—N311—Zn31^iv	131.8 (8)	N307—Zn42—I404	101.3 (5)
C331—N311—Zn51^iv	149.1 (14)	I404—Zn42—I403	127.9 (4)
C309—C314—C313	118.1 (7)	N311^ii—Zn31—N301	100.8 (5)
C309—C314—H314	120.9	N311^ii—Zn31—I301	117.2 (4)
C313—C314—H314	120.9	N311^ii—Zn31—I302	97.6 (4)
C320—N307—Zn32	114.0 (6)	N301—Zn31—I301	113.4 (5)
C320—N307—C324	117.5 (7)	N301—Zn31—I302	101.2 (4)
C320—N307—Zn42	124.6 (6)	I301—Zn31—I302	123.0 (3)
C320—N307—Zn52	127.1 (13)	N305^i—Zn33—N312	97.3 (4)
C324—N307—Zn32	127.5 (6)	N305^i—Zn33—I305	106.5 (3)
C324—N307—Zn42	117.9 (6)	N305^i—Zn33—I306	108.4 (4)
C324—N307—Zn52	112.7 (13)	N312—Zn33—I305	108.4 (3)
C334—C335—C327	120.7 (6)	N312—Zn33—I306	102.5 (3)
C336—C335—C327	120.6 (6)	I306—Zn33—I305	129.2 (3)
C336—C335—C334	118.6 (7)	N306—Zn52—N307	103 (2)
N308—C325—C322	116.5 (6)	N306—Zn52—I503	120.8 (19)
N309—C325—N308	126.3 (6)	N306—Zn52—I504	83.7 (15)
N309—C325—C322	117.0 (6)	N307—Zn52—I503	121.1 (18)
N302—C308—N304	124.0 (8)	N307—Zn52—I504	82.7 (13)
N302—C308—C317	118.0 (7)	I504—Zn52—I503	136 (2)
N304—C308—C317	117.9 (9)	N311^ii—Zn51—I501	125 (2)
C335—C334—H334	120.6	N311^ii—Zn51—I502	86.1 (15)
C333—C334—C335	118.8 (6)	N301—Zn51—N311^ii	94 (2)
C333—C334—H334	120.6	N301—Zn51—I501	128 (2)
C321—C322—C325	122.2 (6)	N301—Zn51—I502	98.2 (18)
C323—C322—C325	120.5 (6)	I501—Zn51—I502	116 (2)
C323—C322—C321	117.3 (6)	N306—C315—C316	126.4 (11)
N312—C333—C334	123.6 (7)	N306—C315—H315	116.8
N312—C333—H333	118.2	C316—C315—H315	116.8
C334—C333—H333	118.2	N305^i—Zn53—N312	99 (2)
N303—C306—C303	115.7 (8)	N305^i—Zn53—C311^i	30.0 (9)
N302—C306—N303	125.6 (9)	N305^i—Zn53—I505	123 (2)
N302—C306—C303	118.6 (7)	N305^i—Zn53—I506	87.2 (18)
C329—C328—C326	122.8 (7)	N312—Zn53—C311^i	105 (2)
C332—C328—C326	121.6 (7)	N312—Zn53—I505	114 (2)
C332—C328—C329	115.5 (7)	N312—Zn53—I506	93.0 (19)
C305—N301—Zn41	114.6 (10)	C311^i—Zn53—I505	94.5 (17)
C305—N301—C301	119.9 (11)	I506—Zn53—I505	133 (2)
C305—N301—Zn31	128.0 (10)
Zn43^iii—N305—C313—C314	−166.7 (6)	C322—C321—C320—N307	−0.4 (18)
Zn43^iii—N305—C311—C310	163.8 (8)	C322—C323—C324—N307	−7 (2)
Zn43—N312—C333—C334	−165.8 (8)	C333—N312—C337—C336	−7.1 (18)
Zn43—N312—C337—C336	164.8 (11)	C306—N303—C307—N304	2.7 (11)
Zn32—N306—C319—C318	−171.3 (7)	C306—N303—C307—C309	−176.0 (6)
Zn32—N306—C315—C316	172.3 (10)	C306—N302—C308—N304	0.9 (10)
Zn32—N307—C320—C321	−170.3 (9)	C306—N302—C308—C317	177.3 (6)
Zn32—N307—C324—C323	172.2 (11)	C306—C303—C304—C305	−178.8 (11)
Zn41^iv—N311—C330—C329	179.1 (11)	C306—C303—C302—C301	176.0 (11)
Zn41^iv—N311—C331—C332	−179.6 (14)	C328—C329—C330—N311	−2 (2)
Zn41—N301—C305—C304	−171.2 (11)	C328—C332—C331—N311	2 (3)
Zn41—N301—C301—C302	167.9 (9)	C311—N305—C313—C314	3.3 (10)
N303—C306—C303—C304	−168.4 (9)	C303—C304—C305—N301	1 (2)
N303—C306—C303—C302	14.0 (12)	C303—C302—C301—N301	4 (2)
N308—C327—C335—C334	−1.4 (13)	C318—C317—C308—N302	160.1 (7)
N308—C327—C335—C336	−178.4 (10)	C318—C317—C308—N304	−23.3 (10)
N308—C325—C322—C321	175.5 (9)	C318—C317—C316—C315	−0.4 (15)
N308—C325—C322—C323	−1.7 (13)	C321—C322—C323—C324	4.9 (17)
N305—C313—C314—C309	−1.0 (10)	C310—C309—C307—N303	−3.1 (10)
N305—C311—C310—C309	4.8 (15)	C310—C309—C307—N304	178.1 (7)
N309—C326—C328—C329	0.8 (15)	C310—C309—C314—C313	0.5 (10)
N309—C326—C328—C332	−179.7 (10)	C319—N306—Zn52—N307	94 (3)
N309—C325—C322—C321	−0.4 (13)	C319—N306—Zn52—I503	−128 (2)
N309—C325—C322—C323	−177.5 (9)	C319—N306—Zn52—I504	13 (4)
N302—C306—C303—C304	12.3 (13)	C319—N306—C315—C316	0 (2)
N302—C306—C303—C302	−165.3 (9)	C323—C322—C321—C320	−1.7 (15)
N310—C326—C328—C329	179.9 (10)	C320—N307—C324—C323	4 (2)
N310—C326—C328—C332	−0.6 (15)	C304—C303—C302—C301	−1.8 (17)
N310—C327—C335—C334	178.4 (8)	C302—C303—C304—C305	−1.0 (17)
N310—C327—C335—C336	1.3 (14)	C329—C328—C332—C331	1 (2)
C317—C318—C319—N306	−1.8 (14)	C324—N307—C320—C321	−0.7 (19)
C317—C316—C315—N306	−0.5 (19)	C330—N311—C331—C332	−4 (3)
C313—N305—C311—C310	−5.3 (13)	C336—C335—C334—C333	−4.4 (15)
C313—N305—C311—Zn53^iii	−171.1 (17)	C337—N312—C333—C334	5.5 (15)
C326—N309—C325—N308	3.4 (12)	C305—N301—C301—C302	−4.0 (19)
C326—N309—C325—C322	178.8 (8)	C316—C317—C308—N302	−22.7 (11)
C326—N310—C327—N308	3.2 (13)	C316—C317—C308—N304	153.9 (8)
C326—N310—C327—C335	−176.5 (8)	C316—C317—C318—C319	1.4 (13)
C326—C328—C329—C330	179.0 (11)	C301—N301—C305—C304	2 (2)
C326—C328—C332—C331	−178.9 (13)	C332—C328—C329—C330	−0.6 (18)
C327—N308—C325—N309	−7.6 (12)	C331—N311—C330—C329	4 (2)
C327—N308—C325—C322	177.0 (7)	Zn42—N306—C319—C318	−178.9 (8)
C327—N310—C326—N309	−8.0 (13)	Zn42—N306—C315—C316	−179.9 (11)
C327—N310—C326—C328	172.9 (8)	Zn42—N307—C320—C321	178.3 (9)
C327—C335—C334—C333	178.5 (8)	Zn42—N307—C324—C323	−174.8 (12)
C327—C335—C336—C337	179.8 (11)	Zn31^iv—N311—C330—C329	−178.6 (12)
C307—N303—C306—N302	−0.5 (10)	Zn31^iv—N311—C331—C332	179.4 (12)
C307—N303—C306—C303	−179.7 (6)	Zn31—N301—C305—C304	176.1 (10)
C307—N304—C308—N302	1.0 (10)	Zn31—N301—C301—C302	−179.4 (10)
C307—N304—C308—C317	−175.5 (6)	Zn33^iii—N305—C313—C314	−167.8 (5)
C307—C309—C314—C313	176.0 (6)	Zn33^iii—N305—C311—C310	166.0 (8)
C307—C309—C310—C311	−177.7 (8)	Zn33—N312—C333—C334	−170.8 (8)
C314—C309—C307—N303	−178.7 (6)	Zn33—N312—C337—C336	169.2 (11)
C314—C309—C307—N304	2.4 (10)	Zn52—N306—C319—C318	172 (3)
C314—C309—C310—C311	−2.1 (12)	Zn52—N306—C315—C316	−175.4 (19)
C335—C334—C333—N312	0.2 (15)	Zn52—N307—C320—C321	159.0 (14)
C335—C336—C337—N312	3 (2)	Zn52—N307—C324—C323	−158.3 (16)
C325—N308—C327—N310	3.9 (12)	Zn51^iv—N311—C330—C329	177.2 (18)
C325—N308—C327—C335	−176.3 (7)	Zn51^iv—N311—C331—C332	−170 (3)
C325—N309—C326—N310	4.9 (13)	Zn51—N301—C305—C304	153 (2)
C325—N309—C326—C328	−176.0 (8)	Zn51—N301—C301—C302	−166.0 (18)
C325—C322—C321—C320	−178.9 (9)	C315—N306—C319—C318	0.9 (16)
C325—C322—C323—C324	−177.8 (11)	C315—N306—Zn52—N307	−94.1 (14)
C308—N302—C306—N303	−1.2 (10)	C315—N306—Zn52—I503	44 (2)
C308—N302—C306—C303	178.0 (6)	C315—N306—Zn52—I504	−175.2 (12)
C308—N304—C307—N303	−3.0 (11)	Zn53^iii—N305—C313—C314	−163 (2)
C308—N304—C307—C309	175.7 (6)	Zn53^iii—N305—C311—C310	165.7 (17)
C308—C317—C318—C319	178.6 (7)	Zn53—N312—C333—C334	169.3 (17)
C308—C317—C316—C315	−177.7 (9)	Zn53—N312—C337—C336	−170.6 (18)
C334—C335—C336—C337	2.7 (18)	Zn53^iii—C311—C310—C309	59 (6)

Symmetry codes: (i) x+1/2, −y+3/2, z+1/2; (ii) x−1/2, y−1/2, z; (iii) x−1/2, −y+3/2, z−1/2; (iv) x+1/2, y+1/2, z.

catena-[bis(mu-2,4,6-tri(pyridin-4-yl)-1,3,5-triazine)-hexaiodo-tri-zinc (4_10_96a)

Crystal data

C36H24I6N12Zn3	F(000) = 5856
Mr = 1582.18	Dx = 1.362 Mg m^−3
Monoclinic, C2/c	Cu Kα radiation, λ = 1.54184 Å
a = 34.4940 (13) Å	Cell parameters from 11766 reflections
b = 15.0307 (3) Å	θ = 3.4–64.9°
c = 30.3347 (13) Å	µ = 20.13 mm^−1
β = 101.054 (4)°	T = 100 K
V = 15435.8 (10) Å^3	Block, colourless
Z = 8	0.12 × 0.12 × 0.07 mm

Data collection

Rigaku 007HF diffractometer equipped with Arc)Sec VHF Varimax confocal mirrors and a UG2 goniometer and HyPix Arc-100 detector	14036 independent reflections
Radiation source: Rotating anode, Rigaku 007 HF	8636 reflections with I > 2σ(I)
Arc)Sec VHF Varimax focusing mirrors monochromator	Rint = 0.050
Detector resolution: 10 pixels mm^-1	θmax = 68.3°, θmin = 2.6°
profile data from ω–scans	h = −40→41
Absorption correction: gaussian CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022) Numerical absorption correction based on gaussian integration over a multifaceted crystal model Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.	k = −16→17
Tmin = 0.183, Tmax = 0.439	l = −35→36
69226 measured reflections

Refinement

Refinement on F^2	Primary atom site location: dual
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.084	H-atom parameters constrained
wR(F^2) = 0.295	w = 1/[σ^2(Fo^2) + (0.1612P)^2 + 42.9882P] where P = (Fo^2 + 2Fc^2)/3
S = 1.09	(Δ/σ)max < 0.001
14036 reflections	Δρmax = 1.03 e Å^−3
617 parameters	Δρmin = −0.67 e Å^−3
32 restraints

Special details

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 (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
I306	0.97664 (9)	0.3511 (2)	0.86572 (6)	0.0921 (8)	0.4964
I305	0.8796 (2)	0.2691 (3)	0.9388 (2)	0.219 (3)	0.4964
I403	0.6105 (3)	0.2577 (4)	0.5944 (5)	0.242 (4)	0.41 (2)
I404	0.6499 (3)	0.4100 (10)	0.4794 (3)	0.179 (3)	0.41 (2)
I401	0.26932 (11)	0.73404 (18)	0.70817 (12)	0.1222 (9)	0.438 (3)
Zn33	0.9197 (2)	0.3821 (5)	0.9059 (3)	0.164 (4)	0.4964
I402	0.37548 (10)	0.65759 (15)	0.80636 (8)	0.1159 (9)	0.438 (3)
Zn42	0.62812 (16)	0.4026 (5)	0.5544 (3)	0.126 (3)	0.41 (2)
Zn41	0.33059 (18)	0.6391 (4)	0.73054 (18)	0.0957 (15)	0.438 (3)
N302	0.4625 (3)	0.6443 (5)	0.5846 (3)	0.093 (2)
N308	0.7803 (2)	0.5532 (4)	0.7254 (3)	0.101 (3)
N310	0.8188 (2)	0.6808 (4)	0.7488 (3)	0.097 (3)
N305	0.4369 (3)	1.0207 (6)	0.4517 (3)	0.100 (3)
N303	0.4280 (3)	0.7770 (5)	0.5604 (3)	0.091 (2)
N304	0.4809 (2)	0.7285 (5)	0.5255 (3)	0.092 (2)
N306	0.5813 (3)	0.4890 (6)	0.5494 (5)	0.121 (4)
N312	0.8808 (2)	0.4508 (5)	0.8588 (3)	0.095 (2)
N309	0.7663 (3)	0.6889 (5)	0.6867 (3)	0.103 (3)
C308	0.4845 (3)	0.6607 (6)	0.5536 (4)	0.091 (3)
C309	0.4492 (3)	0.8712 (6)	0.5048 (4)	0.090 (3)
C316	0.5166 (3)	0.5990 (6)	0.5518 (4)	0.088 (3)
C313	0.4732 (3)	0.8895 (6)	0.4754 (4)	0.083 (3)
H313	0.494174	0.850147	0.472747	0.100*
N311	0.8130 (4)	1.0037 (6)	0.7215 (5)	0.131 (4)
C326	0.8102 (3)	0.5938 (6)	0.7530 (4)	0.095 (3)
C321	0.7309 (3)	0.5588 (6)	0.6588 (4)	0.099 (3)
N307	0.6709 (3)	0.4699 (5)	0.6007 (4)	0.128 (4)
C307	0.4525 (3)	0.7881 (6)	0.5321 (4)	0.088 (3)
C306	0.4345 (3)	0.7040 (6)	0.5861 (4)	0.098 (3)
C312	0.4671 (3)	0.9653 (8)	0.4493 (4)	0.097 (3)
H312	0.484458	0.978552	0.429353	0.116*
C332	0.8497 (4)	0.4127 (6)	0.8313 (4)	0.109 (4)
H332	0.843353	0.353242	0.837745	0.131*
C303	0.4087 (4)	0.6904 (7)	0.6182 (4)	0.099 (3)
C324	0.7598 (3)	0.6026 (7)	0.6922 (4)	0.105 (4)
C327	0.8008 (3)	0.8220 (6)	0.7168 (4)	0.105 (4)
C320	0.7071 (4)	0.6016 (7)	0.6238 (4)	0.122 (5)
H320	0.710521	0.663413	0.619263	0.146*
N301	0.3553 (6)	0.6580 (7)	0.6761 (6)	0.165 (6)
C333	0.8274 (3)	0.4518 (6)	0.7960 (4)	0.114 (4)
H333	0.807587	0.419886	0.776120	0.137*
C334	0.8345 (3)	0.5437 (6)	0.7894 (3)	0.092 (3)
C318	0.5664 (3)	0.5346 (8)	0.5150 (5)	0.108 (3)
H318	0.576696	0.529007	0.488288	0.129*
C317	0.5349 (3)	0.5930 (7)	0.5161 (5)	0.112 (4)
H317	0.525975	0.629903	0.490723	0.135*
C325	0.7961 (3)	0.7249 (6)	0.7167 (4)	0.102 (3)
C319	0.6781 (4)	0.5548 (7)	0.5949 (5)	0.122 (5)
H319	0.662889	0.585193	0.570051	0.146*
C310	0.4176 (4)	0.9235 (9)	0.5071 (4)	0.119 (4)
H310	0.398649	0.906352	0.524435	0.143*
C304	0.4181 (5)	0.6234 (13)	0.6518 (7)	0.169 (7)
H304	0.441122	0.587338	0.655124	0.202*
C311	0.4137 (5)	1.0085 (9)	0.4816 (6)	0.133 (5)
H311	0.395270	1.052629	0.486407	0.160*
C322	0.7224 (4)	0.4675 (7)	0.6636 (5)	0.131 (5)
H322	0.737813	0.433774	0.687145	0.157*
C305	0.3892 (6)	0.6158 (12)	0.6801 (7)	0.157 (7)
H305	0.395336	0.575482	0.704558	0.188*
C336	0.8855 (4)	0.5360 (7)	0.8541 (5)	0.136 (6)
H336	0.904992	0.566188	0.875227	0.164*
C328	0.7768 (5)	0.8791 (7)	0.6884 (6)	0.157 (7)
H328	0.754718	0.857063	0.667661	0.189*
C323	0.6922 (4)	0.4274 (8)	0.6344 (5)	0.142 (6)
H323	0.686473	0.366597	0.638927	0.171*
C329	0.7855 (6)	0.9718 (9)	0.6905 (6)	0.160 (7)
H329	0.770979	1.010732	0.668792	0.192*
C331	0.8320 (5)	0.8617 (8)	0.7465 (5)	0.138 (5)
H331	0.850949	0.825792	0.765358	0.166*
C335	0.8634 (4)	0.5841 (8)	0.8193 (5)	0.145 (6)
H335	0.868372	0.645813	0.816424	0.174*
C330	0.8353 (6)	0.9524 (8)	0.7483 (7)	0.159 (6)
H330	0.855193	0.978085	0.770722	0.191*
C315	0.5343 (5)	0.5485 (12)	0.5894 (6)	0.161 (7)
H315	0.525053	0.553818	0.616824	0.193*
C301	0.3502 (7)	0.7199 (11)	0.6448 (6)	0.154 (6)
H301	0.329135	0.760694	0.644576	0.184*
C302	0.3721 (5)	0.7301 (10)	0.6135 (7)	0.144 (5)
H302	0.362493	0.765124	0.587629	0.173*
I301	0.24971 (13)	0.7173 (2)	0.6795 (2)	0.218 (3)	0.539 (3)
Zn31	0.3142 (2)	0.6444 (3)	0.7135 (3)	0.178 (3)	0.539 (3)
I302	0.3511 (2)	0.6855 (3)	0.7915 (2)	0.260 (3)	0.539 (3)
I406	0.9789 (2)	0.3499 (5)	0.8705 (3)	0.246 (4)	0.3987
Zn43	0.92017 (17)	0.3763 (6)	0.9061 (2)	0.0640 (14)	0.3987
I405	0.88627 (9)	0.2608 (2)	0.94313 (14)	0.0811 (10)	0.3987
I501	0.2368 (8)	0.690 (2)	0.6415 (9)	0.080*	0.0229 (14)
I502	0.3198 (9)	0.705 (2)	0.7796 (8)	0.080*	0.0229 (14)
Zn51	0.2898 (15)	0.636 (3)	0.7046 (12)	0.080*	0.0229 (14)
I505	0.8772 (6)	0.2684 (14)	0.9469 (6)	0.080*	0.1048
I506	0.9742 (4)	0.3487 (11)	0.8555 (5)	0.080*	0.1048
Zn53	0.9218 (10)	0.374 (3)	0.9027 (13)	0.080*	0.1048
I303	0.61627 (18)	0.2618 (2)	0.5812 (3)	0.219 (3)	0.59 (2)
Zn32	0.6319 (2)	0.4097 (4)	0.5485 (3)	0.205 (5)	0.59 (2)
I304	0.6557 (3)	0.4405 (9)	0.4772 (3)	0.243 (4)	0.59 (2)
C314	0.5648 (6)	0.4916 (12)	0.5865 (8)	0.175 (8)
H314	0.574606	0.453315	0.611008	0.210*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
I306	0.0943 (11)	0.0933 (17)	0.0751 (14)	0.0313 (11)	−0.0178 (10)	−0.0032 (12)
I305	0.266 (5)	0.0619 (17)	0.263 (5)	−0.052 (2)	−0.117 (3)	0.0235 (19)
I403	0.207 (5)	0.049 (2)	0.422 (11)	−0.018 (2)	−0.057 (8)	0.005 (3)
I404	0.098 (3)	0.225 (7)	0.197 (4)	0.017 (3)	−0.017 (3)	−0.129 (4)
I401	0.137 (2)	0.0475 (10)	0.183 (2)	0.0209 (12)	0.0349 (16)	0.0246 (11)
Zn33	0.182 (7)	0.048 (3)	0.215 (7)	0.014 (3)	−0.079 (5)	0.008 (3)
I402	0.178 (2)	0.0531 (10)	0.1102 (13)	−0.0169 (11)	0.0106 (13)	−0.0083 (8)
Zn42	0.060 (3)	0.066 (4)	0.236 (8)	0.020 (2)	−0.015 (5)	−0.042 (4)
Zn41	0.124 (4)	0.0401 (19)	0.118 (3)	−0.009 (2)	0.012 (2)	0.0051 (16)
N302	0.087 (5)	0.062 (5)	0.115 (6)	0.006 (4)	−0.024 (5)	0.001 (4)
N308	0.098 (5)	0.030 (3)	0.151 (7)	0.010 (3)	−0.039 (5)	−0.009 (4)
N310	0.084 (5)	0.036 (3)	0.152 (7)	0.015 (3)	−0.025 (5)	−0.018 (4)
N305	0.096 (6)	0.087 (6)	0.104 (6)	0.006 (5)	−0.013 (5)	0.021 (5)
N303	0.081 (5)	0.070 (5)	0.109 (6)	0.007 (4)	−0.015 (4)	0.013 (4)
N304	0.089 (5)	0.061 (4)	0.108 (6)	0.014 (4)	−0.029 (4)	0.008 (4)
N306	0.098 (7)	0.077 (6)	0.162 (10)	0.009 (5)	−0.036 (7)	−0.005 (7)
N312	0.097 (5)	0.054 (4)	0.114 (6)	0.010 (4)	−0.029 (4)	−0.012 (4)
N309	0.101 (6)	0.058 (5)	0.132 (7)	0.023 (4)	−0.020 (5)	0.000 (5)
C308	0.096 (7)	0.051 (5)	0.110 (7)	0.007 (5)	−0.025 (6)	0.003 (5)
C309	0.108 (7)	0.041 (4)	0.104 (7)	0.010 (4)	−0.023 (6)	0.011 (4)
C316	0.087 (6)	0.046 (4)	0.118 (8)	0.003 (4)	−0.016 (6)	−0.006 (5)
C313	0.080 (5)	0.053 (5)	0.102 (6)	0.004 (4)	−0.018 (5)	0.008 (5)
N311	0.155 (10)	0.043 (5)	0.200 (12)	−0.016 (6)	0.048 (9)	−0.006 (6)
C326	0.082 (6)	0.043 (4)	0.146 (9)	0.002 (4)	−0.013 (6)	−0.003 (5)
C321	0.079 (6)	0.050 (5)	0.148 (9)	0.012 (4)	−0.029 (6)	−0.001 (5)
N307	0.100 (6)	0.053 (4)	0.192 (9)	0.022 (4)	−0.075 (6)	−0.030 (5)
C307	0.083 (6)	0.061 (5)	0.105 (7)	−0.005 (5)	−0.017 (5)	0.007 (5)
C306	0.107 (7)	0.051 (5)	0.116 (8)	−0.009 (5)	−0.028 (6)	0.003 (5)
C312	0.078 (6)	0.090 (7)	0.109 (7)	0.016 (5)	−0.016 (5)	0.009 (6)
C332	0.125 (8)	0.039 (4)	0.139 (9)	−0.012 (5)	−0.035 (7)	−0.006 (5)
C303	0.105 (8)	0.056 (5)	0.125 (8)	−0.007 (5)	−0.004 (6)	0.012 (5)
C324	0.105 (7)	0.057 (5)	0.129 (8)	0.026 (5)	−0.039 (6)	−0.015 (5)
C327	0.110 (8)	0.036 (4)	0.156 (10)	0.001 (4)	−0.008 (7)	−0.001 (5)
C320	0.130 (9)	0.048 (5)	0.151 (10)	−0.002 (5)	−0.066 (8)	0.001 (6)
N301	0.256 (19)	0.045 (5)	0.217 (14)	−0.007 (8)	0.101 (14)	−0.014 (7)
C333	0.114 (8)	0.040 (4)	0.157 (9)	−0.008 (5)	−0.056 (7)	0.002 (5)
C334	0.097 (6)	0.045 (4)	0.111 (7)	0.014 (4)	−0.038 (5)	−0.014 (4)
C318	0.093 (7)	0.080 (7)	0.140 (9)	0.008 (6)	−0.004 (6)	−0.002 (7)
C317	0.092 (7)	0.072 (7)	0.150 (11)	0.024 (6)	−0.032 (7)	0.020 (7)
C325	0.101 (7)	0.040 (4)	0.149 (9)	−0.006 (4)	−0.020 (6)	0.002 (5)
C319	0.121 (9)	0.063 (6)	0.152 (10)	0.015 (6)	−0.049 (7)	0.000 (6)
C310	0.119 (9)	0.108 (9)	0.131 (9)	0.039 (8)	0.029 (7)	0.034 (8)
C304	0.101 (10)	0.146 (14)	0.240 (19)	−0.029 (9)	−0.014 (11)	0.060 (14)
C311	0.121 (10)	0.096 (9)	0.178 (13)	0.034 (8)	0.017 (10)	0.035 (9)
C322	0.124 (9)	0.056 (5)	0.174 (11)	0.013 (6)	−0.071 (8)	−0.019 (6)
C305	0.145 (13)	0.095 (10)	0.237 (19)	−0.005 (10)	0.053 (13)	0.054 (12)
C336	0.136 (10)	0.062 (6)	0.167 (11)	0.003 (6)	−0.081 (9)	−0.005 (7)
C328	0.162 (12)	0.040 (5)	0.236 (17)	0.021 (6)	−0.048 (12)	0.003 (7)
C323	0.113 (9)	0.066 (6)	0.206 (14)	−0.004 (6)	−0.073 (9)	−0.003 (8)
C329	0.216 (19)	0.051 (7)	0.198 (16)	0.054 (9)	0.006 (14)	0.016 (8)
C331	0.148 (11)	0.059 (6)	0.181 (13)	−0.008 (7)	−0.038 (10)	−0.010 (7)
C335	0.150 (11)	0.058 (6)	0.179 (12)	−0.018 (6)	−0.088 (9)	0.002 (7)
C330	0.197 (16)	0.045 (6)	0.221 (17)	−0.015 (8)	0.007 (13)	0.015 (9)
C315	0.139 (12)	0.140 (13)	0.199 (15)	0.062 (10)	0.020 (10)	0.087 (12)
C301	0.216 (19)	0.095 (10)	0.166 (14)	0.012 (11)	0.076 (14)	0.034 (10)
C302	0.139 (12)	0.087 (9)	0.210 (17)	0.017 (8)	0.040 (12)	0.014 (10)
I301	0.184 (3)	0.0675 (16)	0.435 (9)	0.0508 (19)	0.139 (4)	0.079 (3)
Zn31	0.180 (6)	0.0308 (16)	0.344 (10)	−0.005 (3)	0.103 (6)	−0.003 (4)
I302	0.319 (7)	0.126 (3)	0.377 (7)	−0.103 (4)	0.172 (6)	−0.114 (4)
I406	0.249 (7)	0.120 (4)	0.316 (8)	0.099 (4)	−0.072 (5)	−0.020 (4)
Zn43	0.068 (3)	0.046 (3)	0.064 (2)	0.002 (2)	−0.024 (2)	−0.013 (2)
I405	0.081 (2)	0.0472 (12)	0.1092 (18)	0.0000 (12)	0.0029 (15)	0.0018 (11)
I303	0.175 (3)	0.0570 (15)	0.336 (5)	0.0081 (14)	−0.173 (3)	−0.0256 (18)
Zn32	0.185 (7)	0.086 (4)	0.262 (7)	0.046 (3)	−0.167 (6)	−0.074 (4)
I304	0.138 (4)	0.270 (8)	0.276 (6)	0.048 (4)	−0.073 (3)	−0.174 (5)
C314	0.189 (17)	0.123 (13)	0.206 (17)	0.103 (13)	0.025 (14)	0.042 (12)

Geometric parameters (Å, º)

I306—Zn33	2.546 (9)	C332—H332	0.9500
I305—Zn33	2.515 (9)	C332—C333	1.331 (14)
I403—Zn42	2.621 (10)	C303—C304	1.42 (2)
I404—Zn42	2.531 (9)	C303—C302	1.377 (19)
I401—Zn41	2.533 (6)	C327—C325	1.468 (12)
Zn33—N305^i	2.025 (12)	C327—C328	1.375 (16)
Zn33—N312	2.042 (10)	C327—C331	1.399 (17)
I402—Zn41	2.530 (5)	C320—H320	0.9500
Zn42—N306	2.054 (10)	C320—C319	1.387 (14)
Zn42—N307	2.093 (9)	N301—C305	1.31 (2)
Zn41—N311^ii	2.127 (11)	N301—C301	1.316 (19)
Zn41—N301	2.020 (16)	N301—Zn31	1.990 (16)
N302—C308	1.338 (14)	N301—Zn51	2.59 (6)
N302—C306	1.327 (14)	C333—H333	0.9500
N308—C326	1.344 (12)	C333—C334	1.423 (13)
N308—C324	1.339 (12)	C334—C335	1.357 (13)
N310—C326	1.353 (11)	C318—H318	0.9500
N310—C325	1.308 (13)	C318—C317	1.401 (16)
N305—C312	1.348 (14)	C317—H317	0.9500
N305—C311	1.330 (17)	C319—H319	0.9500
N305—Zn53^iii	2.17 (4)	C310—H310	0.9500
N303—C307	1.323 (14)	C310—C311	1.487 (18)
N303—C306	1.340 (13)	C304—H304	0.9500
N304—C308	1.319 (13)	C304—C305	1.44 (3)
N304—C307	1.371 (14)	C311—H311	0.9500
N306—C318	1.273 (16)	C322—H322	0.9500
N306—Zn32	2.117 (11)	C322—C323	1.372 (14)
N306—C314	1.35 (2)	C305—H305	0.9500
N312—C332	1.351 (12)	C336—H336	0.9500
N312—C336	1.304 (14)	C336—C335	1.381 (15)
N312—Zn43	2.101 (11)	C328—H328	0.9500
N312—Zn53	2.10 (5)	C328—C329	1.42 (2)
N309—C324	1.333 (14)	C323—H323	0.9500
N309—C325	1.348 (13)	C329—H329	0.9500
C308—C316	1.455 (15)	C329—Zn51^iv	2.50 (5)
C309—C313	1.355 (15)	C331—H331	0.9500
C309—C307	1.492 (13)	C331—C330	1.367 (16)
C309—C310	1.356 (16)	C335—H335	0.9500
C316—C317	1.357 (17)	C330—H330	0.9500
C316—C315	1.407 (17)	C315—H315	0.9500
C313—H313	0.9500	C315—C314	1.37 (2)
C313—C312	1.380 (14)	C301—H301	0.9500
N311—C329	1.29 (2)	C301—C302	1.33 (2)
N311—C330	1.27 (2)	C302—H302	0.9500
N311—Zn31^iv	2.131 (11)	I301—Zn31	2.515 (8)
N311—Zn51^iv	2.17 (5)	Zn31—I302	2.540 (10)
C326—C334	1.461 (13)	I406—Zn43	2.502 (8)
C321—C324	1.437 (13)	Zn43—I405	2.478 (9)
C321—C320	1.372 (13)	I501—Zn51	2.517 (18)
C321—C322	1.416 (15)	I502—Zn51	2.535 (18)
N307—C319	1.319 (15)	I505—Zn53	2.73 (4)
N307—C323	1.306 (15)	I506—Zn53	2.539 (16)
N307—Zn32	2.078 (8)	I303—Zn32	2.533 (8)
C306—C303	1.455 (17)	Zn32—I304	2.499 (10)
C312—H312	0.9500	C314—H314	0.9500
I305—Zn33—I306	126.9 (4)	C301—N301—Zn51	109.0 (17)
N305^i—Zn33—I306	108.0 (5)	C332—C333—H333	121.5
N305^i—Zn33—I305	109.0 (5)	C332—C333—C334	116.9 (8)
N305^i—Zn33—N312	100.5 (5)	C334—C333—H333	121.5
N312—Zn33—I306	102.8 (5)	C333—C334—C326	121.2 (8)
N312—Zn33—I305	106.3 (5)	C335—C334—C326	121.0 (9)
I404—Zn42—I403	126.1 (5)	C335—C334—C333	117.7 (9)
N306—Zn42—I403	108.1 (5)	N306—C318—H318	119.6
N306—Zn42—I404	105.7 (6)	N306—C318—C317	120.9 (14)
N306—Zn42—N307	100.8 (5)	C317—C318—H318	119.6
N307—Zn42—I403	106.7 (5)	C316—C317—C318	122.7 (11)
N307—Zn42—I404	106.8 (5)	C316—C317—H317	118.7
I402—Zn41—I401	121.0 (3)	C318—C317—H317	118.7
N311^ii—Zn41—I401	107.6 (5)	N310—C325—N309	124.7 (8)
N311^ii—Zn41—I402	109.4 (5)	N310—C325—C327	116.8 (9)
N301—Zn41—I401	99.4 (5)	N309—C325—C327	118.1 (9)
N301—Zn41—I402	116.6 (7)	N307—C319—C320	122.6 (10)
N301—Zn41—N311^ii	100.7 (5)	N307—C319—H319	118.7
C306—N302—C308	114.4 (10)	C320—C319—H319	118.7
C324—N308—C326	116.7 (8)	C309—C310—H310	121.2
C325—N310—C326	116.7 (8)	C309—C310—C311	117.6 (12)
Zn33^iii—N305—Zn53^iii	3.1 (9)	C311—C310—H310	121.2
C312—N305—Zn33^iii	122.4 (9)	C303—C304—H304	123.4
C312—N305—Zn53^iii	120.0 (11)	C303—C304—C305	113.1 (16)
C311—N305—Zn33^iii	115.6 (8)	C305—C304—H304	123.4
C311—N305—C312	121.6 (10)	N305—C311—C310	117.9 (12)
C311—N305—Zn53^iii	118.2 (10)	N305—C311—H311	121.1
C307—N303—C306	115.1 (10)	C310—C311—H311	121.1
C308—N304—C307	113.0 (10)	C321—C322—H322	119.8
C318—N306—Zn42	126.2 (12)	C323—C322—C321	120.4 (10)
C318—N306—Zn32	119.9 (11)	C323—C322—H322	119.8
C318—N306—C314	119.7 (12)	N301—C305—C304	127.7 (16)
C314—N306—Zn42	114.0 (9)	N301—C305—H305	116.2
C314—N306—Zn32	120.4 (9)	C304—C305—H305	116.2
C332—N312—Zn33	123.7 (7)	N312—C336—H336	118.8
C332—N312—Zn43	121.9 (7)	N312—C336—C335	122.4 (9)
C332—N312—Zn53	121.2 (14)	C335—C336—H336	118.8
C336—N312—Zn33	119.6 (7)	C327—C328—H328	120.5
C336—N312—C332	116.7 (8)	C327—C328—C329	119.1 (14)
C336—N312—Zn43	121.4 (7)	C329—C328—H328	120.5
C336—N312—Zn53	121.9 (14)	N307—C323—C322	122.3 (11)
C324—N309—C325	115.6 (8)	N307—C323—H323	118.8
N302—C308—C316	116.5 (9)	C322—C323—H323	118.8
N304—C308—N302	126.9 (10)	N311—C329—C328	121.0 (13)
N304—C308—C316	116.5 (12)	N311—C329—H329	119.5
C313—C309—C307	123.0 (10)	N311—C329—Zn51^iv	59.9 (11)
C313—C309—C310	121.0 (9)	C328—C329—H329	119.5
C310—C309—C307	115.6 (12)	C328—C329—Zn51^iv	168 (2)
C317—C316—C308	123.1 (10)	Zn51^iv—C329—H329	61.1
C317—C316—C315	114.6 (11)	C327—C331—H331	120.0
C315—C316—C308	121.9 (13)	C330—C331—C327	120.0 (14)
C309—C313—H313	120.0	C330—C331—H331	120.0
C309—C313—C312	120.0 (10)	C334—C335—C336	120.3 (10)
C312—C313—H313	120.0	C334—C335—H335	119.9
Zn41^iv—N311—Zn31^iv	18.8 (3)	C336—C335—H335	119.9
Zn41^iv—N311—Zn51^iv	40.2 (12)	N311—C330—C331	123.0 (16)
C329—N311—Zn41^iv	126.9 (11)	N311—C330—H330	118.5
C329—N311—Zn31^iv	108.2 (11)	C331—C330—H330	118.5
C329—N311—Zn51^iv	89.0 (13)	C316—C315—H315	119.9
C330—N311—Zn41^iv	112.1 (11)	C314—C315—C316	120.2 (17)
C330—N311—C329	120.8 (12)	C314—C315—H315	119.9
C330—N311—Zn31^iv	130.9 (12)	N301—C301—H301	117.3
C330—N311—Zn51^iv	149.4 (14)	N301—C301—C302	125.4 (19)
N308—C326—N310	122.4 (9)	C302—C301—H301	117.3
N308—C326—C334	119.8 (8)	C303—C302—H302	119.7
N310—C326—C334	117.8 (8)	C301—C302—C303	120.6 (18)
C320—C321—C324	124.2 (9)	C301—C302—H302	119.7
C320—C321—C322	115.5 (9)	N311^ii—Zn31—I301	116.4 (5)
C322—C321—C324	120.0 (9)	N311^ii—Zn31—I302	98.7 (6)
C319—N307—Zn42	120.4 (8)	N301—Zn31—N311^ii	101.5 (5)
C319—N307—Zn32	115.6 (8)	N301—Zn31—I301	113.2 (7)
C323—N307—Zn42	120.5 (8)	N301—Zn31—I302	102.7 (6)
C323—N307—C319	119.0 (9)	I301—Zn31—I302	121.4 (3)
C323—N307—Zn32	124.6 (7)	N305^i—Zn43—N312	96.7 (5)
N303—C307—N304	125.1 (9)	N305^i—Zn43—I406	105.1 (5)
N303—C307—C309	118.4 (10)	N305^i—Zn43—I405	108.3 (4)
N304—C307—C309	116.4 (11)	N312—Zn43—I406	105.1 (4)
N302—C306—N303	125.1 (13)	N312—Zn43—I405	112.5 (4)
N302—C306—C303	118.1 (10)	I405—Zn43—I406	125.2 (4)
N303—C306—C303	116.8 (11)	N311^ii—Zn51—N301	83.7 (17)
N305—C312—C313	120.9 (11)	N311^ii—Zn51—C329^ii	31.1 (8)
N305—C312—H312	119.6	N311^ii—Zn51—I501	131 (2)
C313—C312—H312	119.6	N311^ii—Zn51—I502	95.5 (13)
N312—C332—H332	117.3	C329^ii—Zn51—N301	95.5 (17)
C333—C332—N312	125.3 (9)	C329^ii—Zn51—I501	100.4 (15)
C333—C332—H332	117.3	C329^ii—Zn51—I502	124.0 (18)
C304—C303—C306	119.5 (13)	I501—Zn51—N301	105 (2)
C302—C303—C306	122.2 (12)	I501—Zn51—I502	131 (2)
C302—C303—C304	117.4 (15)	I502—Zn51—N301	90.8 (17)
N308—C324—C321	118.1 (9)	N305^i—Zn53—I505	99.8 (11)
N309—C324—N308	123.8 (9)	N305^i—Zn53—I506	113.1 (15)
N309—C324—C321	118.0 (9)	N312—Zn53—N305^i	94.3 (18)
C328—C327—C325	124.5 (11)	N312—Zn53—I505	104.8 (13)
C328—C327—C331	115.7 (10)	N312—Zn53—I506	101.0 (15)
C331—C327—C325	119.8 (10)	I506—Zn53—I505	136.0 (19)
C321—C320—H320	119.9	N306—Zn32—I303	104.6 (5)
C321—C320—C319	120.2 (10)	N306—Zn32—I304	108.3 (5)
C319—C320—H320	119.9	N307—Zn32—N306	99.2 (4)
C305—N301—Zn41	111.3 (14)	N307—Zn32—I303	103.9 (4)
C305—N301—C301	113.7 (16)	N307—Zn32—I304	107.8 (5)
C305—N301—Zn31	128.0 (13)	I304—Zn32—I303	129.1 (4)
C305—N301—Zn51	136.3 (15)	N306—C314—C315	121.4 (15)
C301—N301—Zn41	132.0 (14)	N306—C314—H314	119.3
C301—N301—Zn31	118.1 (15)	C315—C314—H314	119.3
Zn33^iii—N305—C312—C313	−167.1 (8)	C324—N308—C326—C334	−178.7 (11)
Zn33^iii—N305—C311—C310	162.6 (11)	C324—N309—C325—N310	2 (2)
Zn33—N312—C332—C333	−169.3 (12)	C324—N309—C325—C327	−170.7 (12)
Zn33—N312—C336—C335	171.7 (14)	C324—C321—C320—C319	−175.5 (14)
Zn42—N306—C318—C317	−178.6 (9)	C324—C321—C322—C323	173.4 (15)
Zn42—N306—C314—C315	177.4 (17)	C327—C328—C329—N311	−7 (3)
Zn42—N307—C319—C320	−177.8 (12)	C327—C328—C329—Zn51^iv	−98 (7)
Zn42—N307—C323—C322	175.2 (13)	C327—C331—C330—N311	−6 (3)
Zn41^iv—N311—C329—C328	179.9 (13)	C320—C321—C324—N308	178.3 (13)
Zn41^iv—N311—C330—C331	−174.3 (16)	C320—C321—C324—N309	−6 (2)
Zn41—N301—C305—C304	−170.1 (17)	C320—C321—C322—C323	0 (2)
Zn41—N301—C301—C302	171.4 (16)	N301—C301—C302—C303	−17 (3)
N302—C308—C316—C317	163.1 (10)	C333—C334—C335—C336	2 (2)
N302—C308—C316—C315	−24.8 (16)	C318—N306—C314—C315	−6 (3)
N302—C306—C303—C304	10.5 (16)	C317—C316—C315—C314	−7 (2)
N302—C306—C303—C302	−159.1 (12)	C325—N310—C326—N308	0.9 (18)
N308—C326—C334—C333	0.6 (18)	C325—N310—C326—C334	−178.5 (11)
N308—C326—C334—C335	−176.2 (14)	C325—N309—C324—N308	1.5 (19)
N310—C326—C334—C333	−179.9 (12)	C325—N309—C324—C321	−174.1 (12)
N310—C326—C334—C335	3.2 (19)	C325—C327—C328—C329	−177.2 (16)
N303—C306—C303—C304	−169.1 (12)	C325—C327—C331—C330	−176.6 (16)
N303—C306—C303—C302	21.3 (16)	C319—N307—C323—C322	−2 (3)
N304—C308—C316—C317	−19.2 (14)	C310—C309—C313—C312	4.1 (16)
N304—C308—C316—C315	152.9 (13)	C310—C309—C307—N303	−8.3 (14)
N306—C318—C317—C316	−5.5 (18)	C310—C309—C307—N304	171.2 (10)
N312—C332—C333—C334	−6 (2)	C304—C303—C302—C301	14 (2)
N312—C336—C335—C334	2 (3)	C311—N305—C312—C313	5.3 (17)
C308—N302—C306—N303	−1.7 (14)	C322—C321—C324—N308	5.3 (19)
C308—N302—C306—C303	178.7 (9)	C322—C321—C324—N309	−178.8 (13)
C308—N304—C307—N303	−6.3 (13)	C322—C321—C320—C319	−2 (2)
C308—N304—C307—C309	174.3 (8)	C305—N301—C301—C302	13 (3)
C308—C316—C317—C318	178.7 (10)	C336—N312—C332—C333	10 (2)
C308—C316—C315—C314	−179.4 (16)	C328—C327—C325—N310	−173.1 (16)
C309—C313—C312—N305	−1.7 (15)	C328—C327—C325—N309	0 (2)
C309—C310—C311—N305	12 (2)	C328—C327—C331—C330	5 (3)
C316—C315—C314—N306	7 (3)	C323—N307—C319—C320	−1 (2)
C313—C309—C307—N303	179.1 (9)	C329—N311—C330—C331	0 (3)
C313—C309—C307—N304	−1.4 (13)	C331—C327—C325—N310	9 (2)
C313—C309—C310—C311	−9.1 (19)	C331—C327—C325—N309	−178.3 (14)
C326—N308—C324—N309	−3.1 (19)	C331—C327—C328—C329	1 (3)
C326—N308—C324—C321	172.5 (12)	C330—N311—C329—C328	7 (3)
C326—N310—C325—N309	−2.8 (19)	C330—N311—C329—Zn51^iv	172 (2)
C326—N310—C325—C327	169.7 (11)	C315—C316—C317—C318	6.0 (18)
C326—C334—C335—C336	178.8 (15)	C301—N301—C305—C304	−7 (3)
C321—C320—C319—N307	3 (2)	C302—C303—C304—C305	−8 (2)
C321—C322—C323—N307	2 (3)	Zn31^iv—N311—C329—C328	−177.7 (15)
C307—N303—C306—N302	−0.8 (14)	Zn31^iv—N311—C330—C331	−174.6 (14)
C307—N303—C306—C303	178.8 (8)	Zn31—N301—C305—C304	177.2 (15)
C307—N304—C308—N302	3.4 (14)	Zn31—N301—C301—C302	−171.0 (16)
C307—N304—C308—C316	−174.0 (8)	Zn43—N312—C332—C333	−168.6 (11)
C307—C309—C313—C312	176.4 (9)	Zn43—N312—C336—C335	171.0 (14)
C307—C309—C310—C311	178.1 (11)	Zn51^iv—N311—C329—C328	−166 (2)
C306—N302—C308—N304	0.2 (14)	Zn51^iv—N311—C330—C331	165 (4)
C306—N302—C308—C316	177.7 (8)	Zn51—N301—C305—C304	160.5 (18)
C306—N303—C307—N304	5.1 (14)	Zn51—N301—C301—C302	−158 (2)
C306—N303—C307—C309	−175.4 (8)	Zn53^iii—N305—C312—C313	−169.5 (16)
C306—C303—C304—C305	−178.0 (13)	Zn53^iii—N305—C311—C310	164.6 (17)
C306—C303—C302—C301	−176.4 (14)	Zn53—N312—C332—C333	−164.4 (13)
C312—N305—C311—C310	−10 (2)	Zn53—N312—C336—C335	166.8 (15)
C332—N312—C336—C335	−8 (2)	Zn32—N306—C318—C317	−174.9 (9)
C332—C333—C334—C326	−176.8 (13)	Zn32—N306—C314—C315	174.1 (16)
C332—C333—C334—C335	0 (2)	Zn32—N307—C319—C320	−171.7 (13)
C303—C304—C305—N301	5 (3)	Zn32—N307—C323—C322	168.2 (13)
C324—N308—C326—N310	1.9 (18)	C314—N306—C318—C317	5 (2)

Symmetry codes: (i) x+1/2, −y+3/2, z+1/2; (ii) x−1/2, y−1/2, z; (iii) x−1/2, −y+3/2, z−1/2; (iv) x+1/2, y+1/2, z.

(2',6'-dimethoxy-[1,1'-biphenyl]-2-yl)methanol (absorbed in crystalline sponge) (4_10_96b)

Crystal data

C38.783H26.968I6N12O0.557Zn3	F(000) = 6049
Mr = 1627.49	Dx = 1.369 Mg m^−3
Monoclinic, C2/c	Cu Kα radiation, λ = 1.54184 Å
a = 34.7075 (8) Å	Cell parameters from 9887 reflections
b = 14.9722 (3) Å	θ = 2.9–73.4°
c = 31.1023 (9) Å	µ = 19.69 mm^−1
β = 102.185 (2)°	T = 100 K
V = 15798.1 (7) Å^3	Block, light yellow
Z = 8	0.16 × 0.15 × 0.07 mm

Data collection

Rigaku 007HF equipped with Varimax confocal mirrors and a UG2 goniometer and HyPix 6000HE detector diffractometer	14397 independent reflections
Radiation source: Rotating anode, Rigaku 007 HF	10040 reflections with I > 2σ(I)
Varimax focusing mirrors monochromator	Rint = 0.042
Detector resolution: 10 pixels mm^-1	θmax = 68.3°, θmin = 2.6°
profile data from ω–scans	h = −40→41
Absorption correction: analytical CrysAlisPro 1.171.41.122a (Rigaku Oxford Diffraction, 2021) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.	k = −18→17
Tmin = 0.130, Tmax = 0.364	l = −36→37
53948 measured reflections

Refinement

Refinement on F^2	Primary atom site location: dual
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.094	H-atom parameters constrained
wR(F^2) = 0.322	w = 1/[σ^2(Fo^2) + (0.196P)^2 + 82.0058P] where P = (Fo^2 + 2Fc^2)/3
S = 1.05	(Δ/σ)max = 0.004
14397 reflections	Δρmax = 1.22 e Å^−3
753 parameters	Δρmin = −1.13 e Å^−3
293 restraints

Special details

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 (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
I402	0.02248 (15)	0.3559 (3)	0.13485 (18)	0.0930 (10)	0.3864
I401	0.11317 (14)	0.2605 (4)	0.0624 (3)	0.0935 (10)	0.3864
I405	0.3927 (2)	0.2582 (4)	0.4012 (3)	0.1331 (18)	0.48 (2)
I406	0.35054 (18)	0.4115 (6)	0.5079 (3)	0.143 (2)	0.48 (2)
I303	0.12802 (9)	1.16288 (13)	0.19535 (7)	0.1055 (7)	0.52
I304	0.23371 (8)	1.23369 (14)	0.29450 (8)	0.0991 (6)	0.52
Zn43	0.3754 (2)	0.3996 (6)	0.4367 (3)	0.096 (3)	0.48 (2)
Zn41	0.0781 (3)	0.3826 (7)	0.0961 (4)	0.092 (3)	0.3864
Zn32	0.17212 (18)	1.1410 (3)	0.27034 (18)	0.0809 (11)	0.52
N302	0.2211 (2)	0.5535 (5)	0.2716 (3)	0.079 (2)
N308	0.5235 (2)	0.7286 (6)	0.4721 (3)	0.080 (2)
N310	0.5756 (3)	0.7778 (6)	0.4381 (3)	0.082 (2)
N304	0.2357 (3)	0.6901 (5)	0.3103 (3)	0.083 (2)
N303	0.1822 (2)	0.6822 (4)	0.2495 (3)	0.080 (2)
N312	0.5660 (4)	1.0168 (7)	0.5481 (4)	0.104 (3)
N309	0.5402 (3)	0.6444 (6)	0.4140 (4)	0.087 (3)
N307	0.4223 (3)	0.4867 (7)	0.4453 (3)	0.091 (3)
N306	0.3324 (3)	0.4707 (5)	0.3939 (3)	0.090 (3)
N301	0.1217 (3)	0.4506 (6)	0.1400 (4)	0.109 (4)
C325	0.5522 (3)	0.7861 (6)	0.4660 (4)	0.078 (3)
C324	0.5184 (3)	0.6612 (6)	0.4435 (4)	0.073 (2)
N305	0.1872 (4)	1.0063 (6)	0.2793 (5)	0.111 (4)
C306	0.1906 (3)	0.5951 (5)	0.2461 (4)	0.077 (3)
C308	0.2416 (3)	0.6049 (6)	0.3047 (4)	0.076 (3)
C327	0.5560 (3)	0.8686 (7)	0.4942 (4)	0.081 (3)
C328	0.5305 (3)	0.8879 (7)	0.5206 (4)	0.081 (3)
H328	0.508908	0.849404	0.521450	0.097*
N311	0.6434 (4)	0.6590 (7)	0.3224 (5)	0.116 (4)
C316	0.2736 (3)	0.5588 (6)	0.3361 (4)	0.078 (3)
C321	0.4858 (3)	0.6004 (6)	0.4452 (4)	0.079 (3)
C303	0.1669 (3)	0.5443 (6)	0.2091 (4)	0.084 (3)
C307	0.2063 (3)	0.7263 (6)	0.2806 (4)	0.077 (3)
C309	0.1994 (3)	0.8254 (6)	0.2826 (4)	0.083 (3)
C304	0.1745 (3)	0.4558 (7)	0.2009 (4)	0.082 (3)
H304	0.196032	0.425528	0.218953	0.099*
C305	0.1512 (4)	0.4128 (7)	0.1670 (4)	0.093 (4)
H305	0.156439	0.351593	0.162476	0.112*
C329	0.5363 (4)	0.9651 (7)	0.5466 (4)	0.093 (4)
H329	0.517591	0.979589	0.563850	0.112*
C314	0.3116 (3)	0.4286 (7)	0.3592 (5)	0.102 (4)
H314	0.317777	0.368046	0.354622	0.122*
C326	0.5690 (3)	0.7040 (7)	0.4129 (4)	0.082 (3)
C320	0.4669 (3)	0.5988 (8)	0.4787 (5)	0.090 (3)
H320	0.474682	0.638163	0.502902	0.108*
C315	0.2816 (3)	0.4678 (6)	0.3299 (4)	0.094 (4)
H315	0.266533	0.434836	0.306111	0.113*
C319	0.4353 (4)	0.5385 (8)	0.4779 (5)	0.100 (4)
H319	0.423212	0.536407	0.502585	0.120*
C317	0.2953 (4)	0.6032 (7)	0.3712 (4)	0.103 (4)
H317	0.290705	0.664409	0.376283	0.124*
C318	0.3245 (4)	0.5552 (7)	0.3992 (5)	0.108 (5)
H318	0.339760	0.585526	0.423882	0.130*
C313	0.2254 (4)	0.8793 (7)	0.3106 (5)	0.095 (4)
H313	0.247158	0.854604	0.330853	0.114*
C333	0.5938 (3)	0.6902 (8)	0.3810 (5)	0.094 (3)
C312	0.2189 (5)	0.9710 (8)	0.3082 (6)	0.110 (4)
H312	0.236681	1.009743	0.326927	0.131*
C311	0.1623 (5)	0.9539 (8)	0.2550 (7)	0.125 (5)
H311	0.139725	0.979599	0.236442	0.150*
C310	0.1666 (4)	0.8631 (9)	0.2544 (6)	0.112 (4)
H310	0.147966	0.826709	0.235494	0.134*
C01C	0.5870 (5)	0.9220 (9)	0.4940 (6)	0.118 (5)
H01C	0.605388	0.910319	0.475947	0.141*
C302	0.1360 (5)	0.5856 (7)	0.1815 (6)	0.155 (9)
H302	0.129668	0.646228	0.185574	0.186*
C334	0.6317 (4)	0.7338 (10)	0.3874 (7)	0.123 (5)
H334	0.641141	0.773333	0.411213	0.147*
C335	0.6535 (5)	0.7123 (16)	0.3551 (7)	0.138 (6)
H335	0.678366	0.740723	0.357937	0.166*
C332	0.5822 (5)	0.6314 (12)	0.3448 (6)	0.127 (5)
H332	0.557290	0.602242	0.339338	0.153*
C301	0.1148 (6)	0.5359 (8)	0.1477 (7)	0.181 (11)
H301	0.093556	0.564469	0.128371	0.217*
C330	0.5908 (5)	0.9984 (11)	0.5230 (7)	0.133 (6)
H330	0.612495	1.037492	0.523913	0.159*
C331	0.6091 (6)	0.6183 (12)	0.3175 (7)	0.137 (6)
H331	0.602118	0.577257	0.293878	0.165*
C323	0.4338 (6)	0.5024 (15)	0.4082 (6)	0.109 (4)	0.681 (17)
H323	0.419573	0.475862	0.381894	0.131*	0.681 (17)
C322	0.4660 (6)	0.5563 (15)	0.4061 (6)	0.109 (4)	0.681 (17)
H322	0.474559	0.563590	0.379308	0.131*	0.681 (17)
I305	0.3865 (3)	0.2604 (3)	0.4137 (5)	0.156 (3)	0.52 (2)
Zn33	0.3729 (2)	0.4097 (6)	0.4441 (3)	0.102 (3)	0.52 (2)
I306	0.35186 (19)	0.4283 (8)	0.5170 (3)	0.181 (3)	0.52 (2)
I302	0.02684 (15)	0.3441 (3)	0.12487 (16)	0.178 (2)	0.5744
Zn31	0.0847 (2)	0.3773 (5)	0.0912 (2)	0.116 (3)	0.5744
I301	0.12530 (15)	0.2699 (3)	0.05551 (18)	0.164 (2)	0.5744
Zn42	0.1868 (3)	1.1475 (4)	0.2903 (3)	0.130 (4)	0.4331
I403	0.14803 (19)	1.1961 (3)	0.2150 (2)	0.197 (3)	0.4331
I404	0.25141 (10)	1.21911 (18)	0.3220 (2)	0.1456 (15)	0.4331
I504	0.2622 (5)	1.1956 (14)	0.3512 (5)	0.080*	0.0468
I503	0.1440 (5)	1.2119 (16)	0.2327 (6)	0.080*	0.0468
Zn52	0.1848 (15)	1.153 (4)	0.3071 (18)	0.080*	0.0468
I502	0.0100 (7)	0.3709 (16)	0.1182 (8)	0.080*	0.0392
I501	0.1022 (6)	0.2533 (14)	0.0842 (7)	0.080*	0.0392
Zn51	0.0731 (5)	0.4052 (18)	0.0940 (9)	0.080*	0.0392
O2A	0.5178 (13)	0.310 (3)	0.3922 (13)	0.101 (10)	0.1855
O3A	0.4316 (10)	0.278 (2)	0.2545 (10)	0.092 (8)	0.1855
C8A	0.4995 (10)	0.258 (2)	0.3594 (9)	0.095 (9)	0.1855
C9A	0.5068 (11)	0.167 (2)	0.3629 (11)	0.100 (10)	0.1855
H9A	0.523870	0.143646	0.388342	0.120*	0.1855
C10A	0.4891 (12)	0.1100 (16)	0.3292 (13)	0.105 (11)	0.1855
H10A	0.494149	0.047665	0.331597	0.126*	0.1855
C11A	0.4642 (11)	0.1443 (16)	0.2919 (12)	0.092 (10)	0.1855
H11A	0.452094	0.105323	0.268912	0.110*	0.1855
C12A	0.4568 (8)	0.2356 (17)	0.2884 (9)	0.081 (8)	0.1855
C7A	0.4745 (9)	0.2926 (14)	0.3221 (9)	0.086 (8)	0.1855
C15A	0.4161 (19)	0.224 (4)	0.2165 (14)	0.114 (19)	0.1855
H15A	0.387280	0.224053	0.211115	0.171*	0.1855
H15B	0.425973	0.162992	0.221741	0.171*	0.1855
H15C	0.424611	0.248843	0.190804	0.171*	0.1855
C14A	0.5472 (19)	0.272 (6)	0.4265 (16)	0.12 (2)	0.1855
H14A	0.542997	0.207923	0.428068	0.182*	0.1855
H14B	0.545489	0.299977	0.454662	0.182*	0.1855
H14C	0.573343	0.283778	0.420436	0.182*	0.1855
C423	0.4523 (8)	0.460 (2)	0.4287 (13)	0.109 (4)	0.319 (17)
H423	0.451448	0.401753	0.416394	0.131*	0.319 (17)
C422	0.4853 (9)	0.5127 (17)	0.4283 (12)	0.109 (4)	0.319 (17)
H422	0.506759	0.490344	0.417027	0.131*	0.319 (17)
C13A	0.5341 (11)	0.413 (3)	0.305 (2)	0.108 (12)	0.1855
H13A	0.547835	0.385299	0.332654	0.129*	0.1855
H13B	0.529356	0.366573	0.281817	0.129*	0.1855
C4A	0.4663 (8)	0.3899 (14)	0.3173 (12)	0.096 (8)	0.1855
C5A	0.4951 (8)	0.4499 (17)	0.3107 (12)	0.099 (9)	0.1855
C6A	0.4871 (11)	0.5409 (16)	0.3084 (15)	0.105 (11)	0.1855
H6A	0.506783	0.581956	0.303937	0.126*	0.1855
C1A	0.4504 (11)	0.5720 (15)	0.3128 (14)	0.093 (10)	0.1855
H1A	0.444973	0.634242	0.311317	0.111*	0.1855
C2A	0.4217 (8)	0.5120 (19)	0.3194 (13)	0.087 (9)	0.1855
H2A	0.396561	0.533222	0.322429	0.104*	0.1855
C3A	0.4296 (8)	0.4209 (18)	0.3216 (13)	0.089 (10)	0.1855
H3A	0.409958	0.379914	0.326160	0.107*	0.1855
O1A	0.5584 (11)	0.480 (3)	0.2928 (14)	0.108 (12)	0.1855
H1AA	0.550993	0.530610	0.299790	0.163*	0.1855

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
I402	0.1066 (19)	0.0671 (15)	0.088 (2)	−0.0115 (13)	−0.0195 (15)	−0.0135 (14)
I401	0.0951 (14)	0.0478 (16)	0.121 (3)	0.0028 (10)	−0.0137 (14)	0.0002 (15)
I405	0.147 (3)	0.075 (2)	0.164 (3)	0.029 (2)	0.001 (4)	0.0048 (19)
I406	0.097 (3)	0.171 (4)	0.166 (4)	0.003 (2)	0.040 (3)	0.048 (4)
I303	0.1640 (19)	0.0508 (10)	0.0940 (10)	0.0186 (10)	0.0097 (11)	0.0093 (8)
I304	0.1225 (17)	0.0490 (8)	0.1317 (15)	−0.0186 (10)	0.0403 (11)	−0.0208 (9)
Zn43	0.072 (4)	0.067 (3)	0.138 (5)	−0.009 (2)	−0.002 (4)	0.015 (3)
Zn41	0.091 (3)	0.040 (4)	0.118 (6)	−0.011 (2)	−0.040 (3)	−0.007 (3)
Zn32	0.113 (3)	0.0363 (16)	0.092 (2)	0.0011 (16)	0.0175 (18)	−0.0043 (14)
N302	0.087 (5)	0.032 (3)	0.096 (5)	−0.012 (3)	−0.030 (4)	0.011 (3)
N308	0.077 (5)	0.058 (5)	0.091 (5)	−0.004 (4)	−0.019 (4)	−0.009 (4)
N310	0.077 (5)	0.053 (4)	0.104 (6)	0.002 (4)	−0.010 (5)	0.000 (4)
N304	0.099 (6)	0.035 (4)	0.095 (5)	−0.017 (4)	−0.023 (4)	0.000 (4)
N303	0.093 (5)	0.027 (3)	0.099 (5)	−0.003 (3)	−0.024 (4)	0.007 (3)
N312	0.107 (7)	0.063 (6)	0.115 (7)	0.000 (5)	−0.037 (6)	−0.016 (5)
N309	0.078 (5)	0.052 (4)	0.124 (7)	−0.005 (4)	0.005 (5)	−0.010 (5)
N307	0.078 (5)	0.075 (6)	0.106 (7)	−0.017 (4)	−0.010 (5)	−0.002 (5)
N306	0.087 (5)	0.048 (4)	0.112 (6)	−0.014 (4)	−0.033 (5)	0.014 (4)
N301	0.125 (7)	0.041 (4)	0.122 (7)	−0.022 (4)	−0.064 (6)	0.021 (4)
C325	0.067 (5)	0.053 (5)	0.096 (7)	−0.003 (4)	−0.020 (5)	−0.001 (5)
C324	0.067 (5)	0.052 (5)	0.090 (6)	0.004 (4)	−0.001 (5)	−0.010 (4)
N305	0.116 (8)	0.047 (5)	0.171 (11)	0.009 (5)	0.032 (8)	0.011 (6)
C306	0.081 (6)	0.032 (4)	0.100 (6)	−0.012 (4)	−0.020 (5)	0.008 (4)
C308	0.080 (5)	0.035 (4)	0.096 (6)	−0.013 (4)	−0.021 (5)	0.007 (4)
C327	0.074 (6)	0.053 (5)	0.098 (7)	−0.006 (4)	−0.026 (5)	−0.003 (5)
C328	0.074 (6)	0.055 (5)	0.095 (7)	0.006 (4)	−0.024 (5)	−0.011 (5)
N311	0.135 (10)	0.057 (5)	0.171 (12)	−0.005 (6)	0.068 (9)	−0.009 (7)
C316	0.092 (6)	0.036 (4)	0.090 (6)	−0.010 (4)	−0.018 (5)	0.007 (4)
C321	0.073 (5)	0.049 (5)	0.109 (8)	0.001 (4)	0.003 (5)	−0.017 (5)
C303	0.087 (6)	0.038 (4)	0.103 (7)	−0.016 (4)	−0.030 (5)	0.012 (4)
C307	0.080 (6)	0.033 (4)	0.102 (7)	−0.005 (4)	−0.013 (5)	0.003 (4)
C309	0.095 (7)	0.029 (4)	0.112 (7)	−0.005 (4)	−0.005 (6)	0.001 (4)
C304	0.085 (6)	0.053 (5)	0.088 (6)	0.003 (4)	−0.029 (5)	−0.001 (5)
C305	0.115 (8)	0.047 (5)	0.094 (7)	0.001 (5)	−0.035 (6)	0.002 (5)
C329	0.099 (7)	0.058 (6)	0.097 (7)	0.017 (5)	−0.037 (6)	−0.009 (5)
C314	0.095 (7)	0.052 (5)	0.127 (9)	−0.012 (5)	−0.046 (7)	0.010 (6)
C326	0.067 (5)	0.054 (5)	0.116 (8)	0.003 (4)	−0.004 (5)	−0.009 (5)
C320	0.083 (6)	0.067 (6)	0.111 (8)	−0.024 (5)	−0.002 (6)	−0.005 (6)
C315	0.101 (7)	0.037 (4)	0.118 (8)	−0.008 (4)	−0.038 (6)	0.000 (5)
C319	0.095 (7)	0.069 (7)	0.125 (9)	−0.020 (6)	0.001 (7)	−0.002 (7)
C317	0.114 (8)	0.043 (5)	0.118 (8)	−0.007 (5)	−0.053 (7)	0.003 (5)
C318	0.115 (8)	0.047 (5)	0.128 (9)	−0.019 (5)	−0.056 (7)	0.007 (6)
C313	0.101 (7)	0.037 (5)	0.135 (9)	−0.008 (5)	−0.005 (7)	−0.014 (5)
C333	0.085 (7)	0.063 (6)	0.131 (9)	−0.003 (5)	0.014 (7)	−0.003 (6)
C312	0.125 (10)	0.048 (6)	0.152 (12)	−0.019 (6)	0.020 (9)	−0.018 (7)
C311	0.125 (10)	0.045 (6)	0.186 (15)	0.000 (6)	−0.008 (10)	0.021 (8)
C310	0.107 (9)	0.062 (7)	0.150 (12)	0.013 (6)	−0.012 (8)	0.017 (7)
C01C	0.123 (10)	0.077 (8)	0.153 (13)	−0.025 (7)	0.028 (9)	−0.024 (8)
C302	0.179 (14)	0.031 (5)	0.186 (15)	0.008 (6)	−0.120 (12)	−0.007 (6)
C334	0.098 (9)	0.086 (9)	0.192 (16)	−0.019 (7)	0.049 (10)	−0.017 (10)
C335	0.107 (10)	0.166 (18)	0.152 (14)	−0.030 (11)	0.052 (11)	0.010 (14)
C332	0.130 (11)	0.112 (12)	0.142 (13)	−0.021 (9)	0.035 (10)	−0.045 (10)
C301	0.201 (16)	0.040 (6)	0.216 (17)	0.011 (7)	−0.153 (15)	−0.015 (8)
C330	0.103 (10)	0.085 (10)	0.196 (17)	−0.024 (8)	0.000 (11)	−0.044 (11)
C331	0.149 (14)	0.095 (10)	0.186 (17)	−0.011 (10)	0.075 (13)	−0.041 (11)
C323	0.117 (10)	0.111 (11)	0.082 (8)	−0.045 (8)	−0.017 (6)	−0.021 (7)
C322	0.117 (10)	0.111 (11)	0.082 (8)	−0.045 (8)	−0.017 (6)	−0.021 (7)
I305	0.150 (3)	0.0494 (16)	0.208 (5)	−0.0022 (16)	−0.097 (3)	0.0293 (19)
Zn33	0.087 (4)	0.066 (3)	0.119 (4)	−0.025 (3)	−0.052 (3)	0.045 (3)
I306	0.126 (3)	0.244 (7)	0.149 (3)	−0.035 (3)	−0.027 (3)	0.121 (4)
I302	0.218 (4)	0.133 (3)	0.128 (3)	−0.113 (3)	−0.087 (2)	0.058 (2)
Zn31	0.162 (6)	0.043 (3)	0.098 (3)	−0.014 (3)	−0.075 (3)	0.018 (2)
I301	0.254 (5)	0.0551 (14)	0.133 (3)	0.031 (3)	−0.069 (3)	0.0061 (13)
Zn42	0.143 (6)	0.0324 (19)	0.245 (14)	−0.007 (3)	0.108 (6)	−0.008 (5)
I403	0.260 (6)	0.079 (2)	0.300 (7)	0.059 (3)	0.168 (5)	0.086 (3)
I404	0.118 (2)	0.0538 (15)	0.288 (5)	−0.0360 (15)	0.096 (3)	−0.051 (2)
O2A	0.11 (2)	0.10 (2)	0.089 (17)	0.026 (18)	0.030 (14)	−0.003 (15)
O3A	0.087 (18)	0.076 (18)	0.118 (17)	−0.010 (14)	0.034 (13)	−0.040 (14)
C8A	0.09 (2)	0.098 (17)	0.104 (17)	0.009 (16)	0.045 (14)	−0.007 (13)
C9A	0.11 (2)	0.098 (18)	0.11 (2)	0.012 (17)	0.054 (18)	0.002 (15)
C10A	0.11 (3)	0.10 (2)	0.12 (2)	0.011 (19)	0.063 (19)	−0.010 (15)
C11A	0.09 (2)	0.076 (15)	0.13 (2)	−0.018 (15)	0.053 (18)	−0.020 (16)
C12A	0.064 (17)	0.076 (14)	0.118 (17)	−0.016 (13)	0.052 (13)	−0.024 (13)
C7A	0.089 (18)	0.075 (13)	0.102 (16)	0.001 (12)	0.042 (13)	−0.019 (12)
C15A	0.13 (4)	0.09 (4)	0.12 (3)	0.00 (3)	0.04 (2)	−0.06 (3)
C14A	0.13 (4)	0.14 (5)	0.10 (2)	0.05 (3)	0.03 (2)	0.00 (3)
C423	0.117 (10)	0.111 (11)	0.082 (8)	−0.045 (8)	−0.017 (6)	−0.021 (7)
C422	0.117 (10)	0.111 (11)	0.082 (8)	−0.045 (8)	−0.017 (6)	−0.021 (7)
C13A	0.12 (2)	0.11 (2)	0.11 (3)	0.000 (17)	0.06 (2)	−0.02 (2)
C4A	0.112 (18)	0.073 (13)	0.11 (2)	−0.005 (12)	0.034 (17)	−0.025 (14)
C5A	0.126 (19)	0.075 (15)	0.11 (2)	−0.004 (14)	0.058 (19)	−0.024 (18)
C6A	0.14 (2)	0.073 (15)	0.11 (3)	−0.007 (16)	0.05 (2)	−0.03 (2)
C1A	0.13 (2)	0.066 (17)	0.09 (2)	−0.004 (14)	0.03 (2)	−0.01 (2)
C2A	0.11 (2)	0.067 (16)	0.08 (2)	−0.008 (14)	0.008 (19)	−0.025 (17)
C3A	0.105 (19)	0.069 (15)	0.10 (2)	−0.005 (14)	0.025 (19)	−0.021 (18)
O1A	0.10 (2)	0.14 (3)	0.08 (2)	−0.03 (2)	0.007 (18)	−0.01 (2)

Geometric parameters (Å, º)

I402—Zn41	2.512 (11)	C317—H317	0.9500
I401—Zn41	2.543 (10)	C317—C318	1.389 (15)
I405—Zn43	2.517 (9)	C318—H318	0.9500
I406—Zn43	2.548 (10)	C313—H313	0.9500
I303—Zn32	2.526 (5)	C313—C312	1.391 (16)
I304—Zn32	2.526 (5)	C333—C334	1.442 (18)
Zn43—N307	2.059 (12)	C333—C332	1.42 (2)
Zn43—N306	2.071 (11)	C312—H312	0.9500
Zn41—N312^i	2.101 (16)	C311—H311	0.9500
Zn41—N301	2.078 (12)	C311—C310	1.368 (18)
Zn32—N305	2.088 (11)	C310—H310	0.9500
Zn32—N311^ii	2.089 (15)	C01C—H01C	0.9500
N302—C306	1.334 (12)	C01C—C330	1.45 (2)
N302—C308	1.361 (12)	C302—H302	0.9500
N308—C325	1.362 (14)	C302—C301	1.367 (17)
N308—C324	1.330 (13)	C334—H334	0.9500
N310—C325	1.314 (15)	C334—C335	1.42 (2)
N310—C326	1.346 (14)	C335—H335	0.9500
N304—C308	1.310 (12)	C335—Zn52^iv	2.21 (5)
N304—C307	1.338 (12)	C332—H332	0.9500
N303—C306	1.345 (12)	C332—C331	1.40 (2)
N303—C307	1.316 (12)	C301—H301	0.9500
N312—C329	1.283 (17)	C330—H330	0.9500
N312—C330	1.31 (2)	C331—H331	0.9500
N312—Zn31^iii	2.088 (12)	C323—H323	0.9500
N312—Zn51^iii	1.82 (3)	C323—C322	1.39 (2)
N309—C324	1.331 (15)	C322—H322	0.9500
N309—C326	1.344 (14)	I305—Zn33	2.509 (9)
N307—C319	1.281 (16)	Zn33—I306	2.542 (9)
N307—C323	1.32 (2)	I302—Zn31	2.504 (9)
N307—Zn33	2.059 (11)	Zn31—I301	2.542 (8)
N307—C423	1.32 (3)	Zn42—I403	2.549 (11)
N306—C314	1.324 (14)	Zn42—I404	2.493 (9)
N306—C318	1.312 (15)	I504—Zn52	2.82 (6)
N306—Zn33	2.078 (10)	I503—Zn52	2.60 (6)
N301—C305	1.307 (13)	I502—Zn51	2.515 (17)
N301—C301	1.331 (16)	I501—Zn51	2.534 (18)
N301—Zn31	2.082 (10)	O2A—C8A	1.33 (5)
N301—Zn51	2.081 (19)	O2A—C14A	1.43 (2)
C325—C327	1.503 (15)	O3A—C12A	1.378 (19)
C324—C321	1.463 (15)	O3A—C15A	1.440 (19)
N305—C312	1.371 (19)	C8A—C9A	1.3900
N305—C311	1.289 (19)	C8A—C7A	1.3900
N305—Zn42	2.143 (11)	C9A—H9A	0.9500
N305—Zn52	2.37 (6)	C9A—C10A	1.3900
C306—C303	1.478 (13)	C10A—H10A	0.9500
C308—C316	1.484 (13)	C10A—C11A	1.3900
C327—C328	1.362 (17)	C11A—H11A	0.9500
C327—C01C	1.342 (18)	C11A—C12A	1.3900
C328—H328	0.9500	C12A—C7A	1.3900
C328—C329	1.400 (15)	C7A—C4A	1.486 (18)
N311—C335	1.28 (2)	C15A—H15A	0.9800
N311—C331	1.32 (2)	C15A—H15B	0.9798
N311—Zn42^iv	1.982 (15)	C15A—H15C	0.9802
N311—Zn52^iv	1.61 (5)	C14A—H14A	0.9800
C316—C315	1.412 (14)	C14A—H14B	0.9800
C316—C317	1.361 (14)	C14A—H14C	0.9800
C321—C320	1.343 (18)	C423—H423	0.9500
C321—C322	1.426 (18)	C423—C422	1.39 (3)
C321—C422	1.41 (2)	C422—H422	0.9500
C303—C304	1.386 (14)	C13A—H13A	0.9900
C303—C302	1.371 (14)	C13A—H13B	0.9900
C307—C309	1.507 (12)	C13A—C5A	1.506 (17)
C309—C313	1.376 (15)	C13A—O1A	1.41 (2)
C309—C310	1.399 (17)	C4A—C5A	1.3900
C304—H304	0.9500	C4A—C3A	1.3900
C304—C305	1.349 (14)	C5A—C6A	1.3900
C305—H305	0.9500	C6A—H6A	0.9500
C329—H329	0.9500	C6A—C1A	1.3900
C314—H314	0.9500	C1A—H1A	0.9500
C314—C315	1.362 (14)	C1A—C2A	1.3900
C326—C333	1.458 (18)	C2A—H2A	0.9500
C320—H320	0.9500	C2A—C3A	1.3900
C320—C319	1.417 (16)	C3A—H3A	0.9500
C315—H315	0.9500	O1A—H1AA	0.8400
C319—H319	0.9500
I405—Zn43—I406	126.5 (4)	C313—C312—H312	119.6
N307—Zn43—I405	109.5 (5)	N305—C311—H311	118.3
N307—Zn43—I406	104.3 (5)	N305—C311—C310	123.3 (14)
N307—Zn43—N306	101.5 (5)	C310—C311—H311	118.3
N306—Zn43—I405	110.9 (5)	C309—C310—H310	121.0
N306—Zn43—I406	101.2 (5)	C311—C310—C309	118.1 (13)
I402—Zn41—I401	124.5 (5)	C311—C310—H310	121.0
N312^i—Zn41—I402	113.4 (6)	C327—C01C—H01C	122.1
N312^i—Zn41—I401	105.2 (6)	C327—C01C—C330	115.8 (16)
N301—Zn41—I402	106.9 (6)	C330—C01C—H01C	122.1
N301—Zn41—I401	106.1 (6)	C303—C302—H302	121.3
N301—Zn41—N312^i	97.1 (6)	C301—C302—C303	117.3 (11)
I304—Zn32—I303	120.9 (2)	C301—C302—H302	121.3
N305—Zn32—I303	109.5 (4)	C333—C334—H334	123.0
N305—Zn32—I304	108.5 (4)	C335—C334—C333	114.0 (16)
N305—Zn32—N311^ii	99.7 (5)	C335—C334—H334	123.0
N311^ii—Zn32—I303	113.8 (5)	N311—C335—C334	127.4 (15)
N311^ii—Zn32—I304	102.2 (5)	N311—C335—H335	116.3
C306—N302—C308	114.1 (8)	N311—C335—Zn52^iv	45.9 (17)
C324—N308—C325	112.6 (10)	C334—C335—H335	116.3
C325—N310—C326	114.2 (9)	C334—C335—Zn52^iv	169 (2)
C308—N304—C307	114.9 (8)	C333—C332—H332	121.6
C307—N303—C306	115.4 (8)	C331—C332—C333	116.8 (15)
C329—N312—Zn41^iii	119.7 (12)	C331—C332—H332	121.6
C329—N312—C330	118.5 (12)	N301—C301—C302	124.9 (10)
C329—N312—Zn31^iii	128.3 (12)	N301—C301—H301	117.5
C329—N312—Zn51^iii	112.9 (14)	C302—C301—H301	117.5
C330—N312—Zn41^iii	121.2 (10)	N312—C330—C01C	123.8 (14)
C330—N312—Zn31^iii	112.9 (10)	N312—C330—H330	118.1
C330—N312—Zn51^iii	127.4 (12)	C01C—C330—H330	118.1
C324—N309—C326	115.2 (9)	N311—C331—C332	124.6 (17)
C319—N307—Zn43	128.5 (10)	N311—C331—H331	117.7
C319—N307—C323	117.6 (12)	C332—C331—H331	117.7
C319—N307—Zn33	120.4 (10)	N307—C323—H323	118.7
C319—N307—C423	108.5 (15)	N307—C323—C322	122.6 (14)
C323—N307—Zn43	112.1 (9)	C322—C323—H323	118.7
C423—N307—Zn33	123.1 (13)	C321—C322—H322	120.8
C314—N306—Zn43	118.3 (8)	C323—C322—C321	118.5 (17)
C314—N306—Zn33	124.7 (8)	C323—C322—H322	120.8
C318—N306—Zn43	123.7 (8)	N307—Zn33—N306	101.3 (5)
C318—N306—C314	118.0 (9)	N307—Zn33—I305	106.5 (5)
C318—N306—Zn33	117.0 (8)	N307—Zn33—I306	108.5 (5)
C305—N301—Zn41	124.9 (8)	N306—Zn33—I305	105.1 (5)
C305—N301—C301	116.5 (9)	N306—Zn33—I306	110.3 (6)
C305—N301—Zn31	121.2 (8)	I305—Zn33—I306	123.1 (4)
C305—N301—Zn51	135.3 (11)	N312^i—Zn31—I302	104.6 (5)
C301—N301—Zn41	117.1 (8)	N312^i—Zn31—I301	109.0 (5)
C301—N301—Zn31	122.1 (7)	N301—Zn31—N312^i	97.4 (5)
C301—N301—Zn51	106.7 (10)	N301—Zn31—I302	103.0 (5)
N308—C325—C327	114.5 (11)	N301—Zn31—I301	109.8 (5)
N310—C325—N308	127.2 (10)	I302—Zn31—I301	128.6 (3)
N310—C325—C327	118.2 (10)	N305—Zn42—I403	98.9 (5)
N308—C324—N309	126.1 (9)	N305—Zn42—I404	116.8 (5)
N308—C324—C321	116.2 (10)	N311^ii—Zn42—N305	101.4 (6)
N309—C324—C321	117.7 (9)	N311^ii—Zn42—I403	97.4 (6)
C312—N305—Zn32	127.1 (9)	N311^ii—Zn42—I404	118.7 (6)
C312—N305—Zn42	107.9 (9)	I404—Zn42—I403	119.8 (3)
C312—N305—Zn52	101.7 (16)	N305—Zn52—I504	106.5 (19)
C311—N305—Zn32	113.0 (9)	N305—Zn52—I503	93 (2)
C311—N305—C312	119.8 (10)	N311^ii—Zn52—N305	105 (3)
C311—N305—Zn42	131.9 (10)	N311^ii—Zn52—C335^ii	34.9 (12)
C311—N305—Zn52	135.0 (16)	N311^ii—Zn52—I504	131 (3)
N302—C306—N303	124.4 (8)	N311^ii—Zn52—I503	84 (2)
N302—C306—C303	117.6 (8)	C335^ii—Zn52—N305	133 (3)
N303—C306—C303	117.8 (8)	C335^ii—Zn52—I504	98 (2)
N302—C308—C316	115.8 (8)	C335^ii—Zn52—I503	102 (2)
N304—C308—N302	125.4 (8)	I503—Zn52—I504	130 (2)
N304—C308—C316	118.8 (8)	N312^i—Zn51—N301	106.6 (13)
C328—C327—C325	122.6 (10)	N312^i—Zn51—I502	112.6 (12)
C01C—C327—C325	117.3 (13)	N312^i—Zn51—I501	118.1 (14)
C01C—C327—C328	120.0 (11)	N301—Zn51—I502	119.5 (15)
C327—C328—H328	120.3	N301—Zn51—I501	95.1 (10)
C327—C328—C329	119.5 (11)	I502—Zn51—I501	104.3 (12)
C329—C328—H328	120.3	C8A—O2A—C14A	120 (4)
C335—N311—Zn32^iv	126.9 (11)	C12A—O3A—C15A	116 (2)
C335—N311—C331	117.8 (14)	O2A—C8A—C9A	117 (3)
C335—N311—Zn42^iv	110.2 (11)	O2A—C8A—C7A	123 (3)
C335—N311—Zn52^iv	99 (2)	C9A—C8A—C7A	120.0
C331—N311—Zn32^iv	114.8 (13)	C8A—C9A—H9A	120.0
C331—N311—Zn42^iv	131.8 (12)	C10A—C9A—C8A	120.0
C331—N311—Zn52^iv	142 (2)	C10A—C9A—H9A	120.0
C315—C316—C308	120.0 (8)	C9A—C10A—H10A	120.0
C317—C316—C308	120.7 (9)	C9A—C10A—C11A	120.0
C317—C316—C315	119.2 (9)	C11A—C10A—H10A	120.0
C320—C321—C324	123.2 (10)	C10A—C11A—H11A	120.0
C320—C321—C322	115.2 (12)	C12A—C11A—C10A	120.0
C320—C321—C422	107.5 (17)	C12A—C11A—H11A	120.0
C322—C321—C324	119.7 (13)	O3A—C12A—C11A	126.4 (18)
C422—C321—C324	121.0 (15)	O3A—C12A—C7A	113.5 (18)
C304—C303—C306	122.7 (8)	C7A—C12A—C11A	120.0
C302—C303—C306	119.3 (9)	C8A—C7A—C4A	121.2 (14)
C302—C303—C304	118.0 (9)	C12A—C7A—C8A	120.0
N304—C307—C309	118.4 (8)	C12A—C7A—C4A	118.8 (14)
N303—C307—N304	125.3 (8)	O3A—C15A—H15A	109.5
N303—C307—C309	116.3 (8)	O3A—C15A—H15B	109.5
C313—C309—C307	120.9 (9)	O3A—C15A—H15C	109.5
C313—C309—C310	119.9 (10)	H15A—C15A—H15B	109.5
C310—C309—C307	119.2 (10)	H15A—C15A—H15C	109.5
C303—C304—H304	120.2	H15B—C15A—H15C	109.5
C305—C304—C303	119.6 (9)	O2A—C14A—H14A	109.5
C305—C304—H304	120.2	O2A—C14A—H14B	109.5
N301—C305—C304	123.6 (10)	O2A—C14A—H14C	109.5
N301—C305—H305	118.2	H14A—C14A—H14B	109.5
C304—C305—H305	118.2	H14A—C14A—H14C	109.5
N312—C329—C328	122.4 (14)	H14B—C14A—H14C	109.5
N312—C329—H329	118.8	N307—C423—H423	118.3
C328—C329—H329	118.8	N307—C423—C422	123 (2)
N306—C314—H314	118.4	C422—C423—H423	118.3
N306—C314—C315	123.3 (11)	C321—C422—H422	121.0
C315—C314—H314	118.4	C423—C422—C321	118 (2)
N310—C326—C333	117.3 (10)	C423—C422—H422	121.0
N309—C326—N310	124.4 (11)	H13A—C13A—H13B	107.9
N309—C326—C333	118.2 (10)	C5A—C13A—H13A	109.2
C321—C320—H320	120.0	C5A—C13A—H13B	109.2
C321—C320—C319	120.1 (12)	O1A—C13A—H13A	109.2
C319—C320—H320	120.0	O1A—C13A—H13B	109.2
C316—C315—H315	121.0	O1A—C13A—C5A	112 (2)
C314—C315—C316	118.0 (10)	C5A—C4A—C7A	121.4 (13)
C314—C315—H315	121.0	C5A—C4A—C3A	120.0
N307—C319—C320	122.8 (14)	C3A—C4A—C7A	118.5 (14)
N307—C319—H319	118.6	C4A—C5A—C13A	118.4 (16)
C320—C319—H319	118.6	C4A—C5A—C6A	120.0
C316—C317—H317	121.4	C6A—C5A—C13A	121.6 (16)
C316—C317—C318	117.3 (10)	C5A—C6A—H6A	120.0
C318—C317—H317	121.4	C5A—C6A—C1A	120.0
N306—C318—C317	124.2 (10)	C1A—C6A—H6A	120.0
N306—C318—H318	117.9	C6A—C1A—H1A	120.0
C317—C318—H318	117.9	C2A—C1A—C6A	120.0
C309—C313—H313	121.0	C2A—C1A—H1A	120.0
C309—C313—C312	117.9 (12)	C1A—C2A—H2A	120.0
C312—C313—H313	121.0	C3A—C2A—C1A	120.0
C334—C333—C326	119.6 (13)	C3A—C2A—H2A	120.0
C332—C333—C326	121.0 (11)	C4A—C3A—H3A	120.0
C332—C333—C334	119.3 (14)	C2A—C3A—C4A	120.0
N305—C312—C313	120.9 (12)	C2A—C3A—H3A	120.0
N305—C312—H312	119.6	C13A—O1A—H1AA	109.5
Zn43—N307—C319—C320	−176.7 (10)	C326—N309—C324—N308	−2.2 (15)
Zn43—N307—C323—C322	−177 (2)	C326—N309—C324—C321	178.0 (9)
Zn43—N306—C314—C315	177.4 (12)	C326—C333—C334—C335	177.8 (14)
Zn43—N306—C318—C317	−178.8 (13)	C326—C333—C332—C331	−176.1 (15)
Zn41^iii—N312—C329—C328	−168.9 (8)	C320—C321—C322—C323	−12 (3)
Zn41^iii—N312—C330—C01C	170.6 (14)	C320—C321—C422—C423	34 (4)
Zn41—N301—C305—C304	−166.4 (12)	C315—C316—C317—C318	0 (2)
Zn41—N301—C301—C302	166 (2)	C319—N307—C323—C322	16 (3)
Zn32—N305—C312—C313	−179.9 (11)	C319—N307—C423—C422	−33 (4)
Zn32—N305—C311—C310	178.3 (15)	C317—C316—C315—C314	−1 (2)
Zn32^iv—N311—C335—C334	171.1 (15)	C318—N306—C314—C315	−2 (2)
Zn32^iv—N311—C331—C332	−170.2 (17)	C313—C309—C310—C311	2 (2)
N302—C306—C303—C304	1.8 (18)	C333—C334—C335—N311	−1 (3)
N302—C306—C303—C302	−178.2 (15)	C333—C334—C335—Zn52^iv	−49 (12)
N302—C308—C316—C315	1.3 (17)	C333—C332—C331—N311	−2 (3)
N302—C308—C316—C317	−178.1 (12)	C312—N305—C311—C310	−4 (3)
N308—C325—C327—C328	−5.7 (13)	C311—N305—C312—C313	2 (2)
N308—C325—C327—C01C	171.4 (12)	C310—C309—C313—C312	−3 (2)
N308—C324—C321—C320	−13.9 (15)	C01C—C327—C328—C329	1.8 (17)
N308—C324—C321—C322	149.7 (14)	C302—C303—C304—C305	−1 (2)
N308—C324—C321—C422	−158 (2)	C334—C333—C332—C331	1 (3)
N310—C325—C327—C328	172.9 (9)	C335—N311—C331—C332	2 (3)
N310—C325—C327—C01C	−10.1 (15)	C332—C333—C334—C335	1 (2)
N310—C326—C333—C334	22.0 (17)	C301—N301—C305—C304	−1 (3)
N310—C326—C333—C332	−160.9 (13)	C330—N312—C329—C328	2.7 (19)
N304—C308—C316—C315	−177.7 (12)	C331—N311—C335—C334	0 (3)
N304—C308—C316—C317	2.9 (19)	C331—N311—C335—Zn52^iv	169 (3)
N304—C307—C309—C313	7.8 (19)	C323—N307—C319—C320	−13 (2)
N304—C307—C309—C310	−174.4 (13)	C322—C321—C320—C319	15.2 (19)
N303—C306—C303—C304	176.0 (12)	Zn33—N307—C319—C320	−174.1 (10)
N303—C306—C303—C302	−4 (2)	Zn33—N307—C423—C422	178 (3)
N303—C307—C309—C313	−172.6 (12)	Zn33—N306—C314—C315	171.0 (12)
N303—C307—C309—C310	5.2 (18)	Zn33—N306—C318—C317	−173.0 (13)
N309—C324—C321—C320	166.0 (11)	Zn31^iii—N312—C329—C328	−169.8 (8)
N309—C324—C321—C322	−30.4 (18)	Zn31^iii—N312—C330—C01C	172.7 (15)
N309—C324—C321—C422	22 (2)	Zn31—N301—C305—C304	−175.8 (11)
N309—C326—C333—C334	−160.6 (12)	Zn31—N301—C301—C302	175 (2)
N309—C326—C333—C332	16.5 (19)	Zn42—N305—C312—C313	176.0 (12)
N307—C323—C322—C321	−4 (4)	Zn42—N305—C311—C310	−175.5 (14)
N307—C423—C422—C321	−2 (6)	Zn42^iv—N311—C335—C334	−175.9 (18)
N306—C314—C315—C316	3 (2)	Zn42^iv—N311—C331—C332	176.7 (16)
C325—N308—C324—N309	5.3 (14)	Zn52—N305—C312—C313	164.6 (18)
C325—N308—C324—C321	−174.9 (8)	Zn52—N305—C311—C310	−159 (2)
C325—N310—C326—N309	2.7 (15)	Zn52^iv—N311—C335—C334	−169 (3)
C325—N310—C326—C333	179.9 (9)	Zn52^iv—N311—C331—C332	164 (4)
C325—C327—C328—C329	178.7 (9)	Zn51^iii—N312—C329—C328	−165.4 (10)
C325—C327—C01C—C330	−177.2 (13)	Zn51^iii—N312—C330—C01C	165.3 (15)
C324—N308—C325—N310	−4.8 (14)	Zn51—N301—C305—C304	−164.5 (16)
C324—N308—C325—C327	173.6 (8)	Zn51—N301—C301—C302	168 (2)
C324—N309—C326—N310	−2.2 (16)	O2A—C8A—C9A—C10A	−179 (4)
C324—N309—C326—C333	−179.5 (10)	O2A—C8A—C7A—C12A	179 (4)
C324—C321—C320—C319	179.5 (11)	O2A—C8A—C7A—C4A	−1 (4)
C324—C321—C322—C323	−176.8 (18)	O3A—C12A—C7A—C8A	177 (3)
C324—C321—C422—C423	−176 (3)	O3A—C12A—C7A—C4A	−3 (3)
N305—C311—C310—C309	2 (3)	C8A—C9A—C10A—C11A	0.0
C306—N302—C308—N304	−6.2 (17)	C8A—C7A—C4A—C5A	70 (3)
C306—N302—C308—C316	174.9 (10)	C8A—C7A—C4A—C3A	−107 (2)
C306—N303—C307—N304	−5.2 (18)	C9A—C8A—C7A—C12A	0.0
C306—N303—C307—C309	175.2 (10)	C9A—C8A—C7A—C4A	−180 (3)
C306—C303—C304—C305	178.6 (12)	C9A—C10A—C11A—C12A	0.0
C306—C303—C302—C301	−179.7 (19)	C10A—C11A—C12A—O3A	−177 (4)
C308—N302—C306—N303	5.7 (17)	C10A—C11A—C12A—C7A	0.0
C308—N302—C306—C303	179.4 (10)	C11A—C12A—C7A—C8A	0.0
C308—N304—C307—N303	4.8 (18)	C11A—C12A—C7A—C4A	180 (3)
C308—N304—C307—C309	−175.6 (11)	C12A—C7A—C4A—C5A	−110 (3)
C308—C316—C315—C314	179.2 (13)	C12A—C7A—C4A—C3A	74 (3)
C308—C316—C317—C318	179.5 (13)	C7A—C8A—C9A—C10A	0.0
C327—C328—C329—N312	−3.2 (16)	C7A—C4A—C5A—C13A	5 (3)
C327—C01C—C330—N312	0 (3)	C7A—C4A—C5A—C6A	−177 (3)
C328—C327—C01C—C330	0 (2)	C7A—C4A—C3A—C2A	177 (3)
C316—C317—C318—N306	0 (3)	C15A—O3A—C12A—C11A	−10 (6)
C321—C320—C319—N307	−3 (2)	C15A—O3A—C12A—C7A	173 (4)
C303—C304—C305—N301	2 (2)	C14A—O2A—C8A—C9A	8 (6)
C303—C302—C301—N301	1 (4)	C14A—O2A—C8A—C7A	−171 (5)
C307—N304—C308—N302	1.3 (18)	C423—N307—C319—C320	36 (2)
C307—N304—C308—C316	−179.8 (11)	C422—C321—C320—C319	−32 (2)
C307—N303—C306—N302	−0.6 (18)	C13A—C5A—C6A—C1A	178 (2)
C307—N303—C306—C303	−174.3 (11)	C4A—C5A—C6A—C1A	0.0
C307—C309—C313—C312	175.0 (13)	C5A—C4A—C3A—C2A	0.0
C307—C309—C310—C311	−176.1 (15)	C5A—C6A—C1A—C2A	0.0
C309—C313—C312—N305	1 (2)	C6A—C1A—C2A—C3A	0.0
C304—C303—C302—C301	0 (3)	C1A—C2A—C3A—C4A	0.0
C305—N301—C301—C302	0 (4)	C3A—C4A—C5A—C13A	−178 (2)
C329—N312—C330—C01C	−1 (3)	C3A—C4A—C5A—C6A	0.0
C314—N306—C318—C317	1 (2)	O1A—C13A—C5A—C4A	172 (4)
C326—N310—C325—N308	1.1 (14)	O1A—C13A—C5A—C6A	−6 (5)
C326—N310—C325—C327	−177.2 (8)

Symmetry codes: (i) x−1/2, −y+3/2, z−1/2; (ii) x−1/2, y+1/2, z; (iii) x+1/2, −y+3/2, z+1/2; (iv) x+1/2, y−1/2, z.

catena-[bis(mu-2,4,6-tri(pyridin-4-yl)-1,3,5-triazine)-hexaiodo-tri-zinc (4_10_96c)

Crystal data

C36H24I6N12Zn3	F(000) = 5856
Mr = 1582.18	Dx = 1.353 Mg m^−3
Monoclinic, C2/c	Cu Kα radiation, λ = 1.54184 Å
a = 34.5442 (16) Å	Cell parameters from 7365 reflections
b = 15.0184 (3) Å	θ = 2.6–69.4°
c = 30.549 (2) Å	µ = 20.00 mm^−1
β = 101.346 (5)°	T = 100 K
V = 15539.0 (13) Å^3	Block, colourless
Z = 8	0.16 × 0.11 × 0.07 mm

Data collection

Rigaku 007HF diffractometer equipped with Arc)Sec VHF Varimax confocal mirrors and a UG2 goniometer and HyPix Arc-100 detector	14144 independent reflections
Radiation source: Rotating anode, Rigaku 007 HF	9183 reflections with I > 2σ(I)
Arc)Sec VHF Varimax focusing mirrors monochromator	Rint = 0.049
Detector resolution: 10 pixels mm^-1	θmax = 68.3°, θmin = 2.6°
profile data from ω–scans	h = −41→41
Absorption correction: analytical CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.	k = −11→17
Tmin = 0.157, Tmax = 0.397	l = −36→36
51976 measured reflections

Refinement

Refinement on F^2	Primary atom site location: dual
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.092	H-atom parameters constrained
wR(F^2) = 0.306	w = 1/[σ^2(Fo^2) + (0.1706P)^2 + 47.6676P] where P = (Fo^2 + 2Fc^2)/3
S = 1.11	(Δ/σ)max < 0.001
14144 reflections	Δρmax = 1.14 e Å^−3
631 parameters	Δρmin = −1.13 e Å^−3
18 restraints

Special details

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 (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
I302	0.52284 (10)	−0.1481 (2)	0.63160 (15)	0.1258 (16)	0.5217
I301	0.61536 (12)	−0.2394 (3)	0.55546 (13)	0.0929 (8)	0.5217
I404	0.3905 (3)	0.7424 (5)	0.3997 (4)	0.191 (4)	0.2549
I403	0.3515 (2)	0.5843 (6)	0.5079 (4)	0.226 (6)	0.2549
I405	0.73113 (12)	0.2655 (2)	0.29072 (13)	0.1128 (10)	0.4049
I406	0.62542 (12)	0.34257 (15)	0.19354 (10)	0.1119 (10)	0.4049
Zn31	0.5793 (2)	−0.1218 (4)	0.59366 (15)	0.080 (2)	0.5217
Zn42	0.3728 (4)	0.5990 (7)	0.4344 (6)	0.193 (9)	0.2549
Zn43	0.67049 (19)	0.3599 (4)	0.2689 (2)	0.0868 (15)	0.4049
N303	0.5209 (3)	0.2715 (5)	0.4731 (3)	0.091 (3)
N302	0.5735 (3)	0.2245 (5)	0.4391 (3)	0.088 (2)
N308	0.6806 (2)	0.8180 (5)	0.2507 (3)	0.095 (3)
N301	0.5643 (3)	−0.0179 (6)	0.5477 (4)	0.095 (3)
N310	0.6208 (3)	1.0495 (5)	0.1404 (3)	0.103 (3)
N309	0.7187 (3)	0.9471 (5)	0.2743 (3)	0.100 (3)
N307	0.7339 (3)	0.8114 (5)	0.3120 (3)	0.098 (3)
N304	0.5382 (3)	0.3568 (5)	0.4147 (3)	0.089 (2)
N311	0.8297 (3)	1.0296 (5)	0.3983 (4)	0.114 (4)
C309	0.4840 (3)	0.4003 (5)	0.4471 (4)	0.086 (3)
N306	0.6878 (4)	0.4965 (6)	0.2782 (5)	0.130 (4)
C303	0.5520 (4)	0.1283 (7)	0.4943 (4)	0.089 (3)
C308	0.5664 (3)	0.2976 (6)	0.4135 (4)	0.085 (3)
C326	0.7405 (3)	0.8962 (6)	0.3069 (4)	0.087 (3)
C334	0.7701 (3)	0.9408 (6)	0.3391 (4)	0.093 (3)
C324	0.7057 (3)	0.7743 (5)	0.2823 (4)	0.098 (4)
C327	0.6652 (3)	0.9582 (6)	0.2107 (4)	0.086 (3)
C307	0.5169 (3)	0.3415 (6)	0.4447 (4)	0.087 (3)
C325	0.6913 (3)	0.9057 (5)	0.2462 (4)	0.097 (4)
C302	0.5283 (3)	0.1124 (6)	0.5235 (4)	0.084 (3)
H302	0.507892	0.153136	0.526263	0.101*
C301	0.5339 (3)	0.0367 (8)	0.5495 (4)	0.093 (3)
H301	0.516150	0.023121	0.568721	0.111*
N00W	0.6434 (4)	0.3411 (6)	0.3211 (5)	0.124 (4)
C321	0.6971 (3)	0.6772 (6)	0.2831 (4)	0.101 (4)
C306	0.5487 (4)	0.2131 (6)	0.4674 (5)	0.098 (4)
C316	0.5927 (3)	0.3096 (7)	0.3801 (4)	0.095 (3)
C311	0.4347 (3)	0.4640 (8)	0.4825 (5)	0.099 (3)
H311	0.424682	0.469435	0.509148	0.118*
C336	0.8076 (4)	1.0712 (7)	0.3637 (5)	0.119 (5)
H336	0.813177	1.132067	0.359168	0.143*
C310	0.4654 (4)	0.4040 (8)	0.4816 (5)	0.106 (4)
H310	0.473364	0.364770	0.506132	0.127*
C330	0.6490 (4)	1.0880 (6)	0.1691 (4)	0.104 (4)
H330	0.653370	1.149644	0.165036	0.125*
C333	0.7947 (4)	0.8980 (6)	0.3741 (5)	0.126 (6)
H333	0.792509	0.835392	0.377480	0.151*
C335	0.7780 (4)	1.0329 (6)	0.3350 (5)	0.120 (5)
H335	0.762402	1.067202	0.311895	0.144*
C331	0.6726 (3)	1.0465 (6)	0.2042 (4)	0.104 (4)
H331	0.693200	1.077478	0.223347	0.125*
C332	0.8224 (4)	0.9450 (8)	0.4043 (5)	0.124 (5)
H332	0.836554	0.915325	0.429980	0.149*
C319	0.6637 (5)	0.5461 (9)	0.2519 (8)	0.152 (7)
H319	0.642966	0.519317	0.231081	0.182*
C329	0.6144 (5)	0.9657 (8)	0.1466 (6)	0.169 (9)
H329	0.593063	0.937491	0.127142	0.203*
C323	0.7167 (4)	0.5293 (8)	0.3092 (7)	0.132 (5)
H323	0.732231	0.490850	0.330352	0.158*
C322	0.7239 (4)	0.6207 (6)	0.3105 (6)	0.128 (6)
H322	0.746650	0.644358	0.329598	0.154*
C320	0.6671 (4)	0.6371 (8)	0.2530 (5)	0.118 (4)
H320	0.648732	0.672543	0.233083	0.142*
C328	0.6371 (5)	0.9153 (8)	0.1800 (5)	0.148 (7)
H328	0.633385	0.852768	0.181580	0.178*
C305	0.5870 (4)	−0.0049 (8)	0.5211 (6)	0.121 (5)
H305	0.606989	−0.047265	0.519011	0.146*
C317	0.5829 (5)	0.3755 (12)	0.3494 (7)	0.145 (6)
H317	0.560749	0.413575	0.348284	0.173*
C304	0.5830 (4)	0.0777 (9)	0.4924 (6)	0.125 (5)
H304	0.601497	0.092337	0.474267	0.149*
C313	0.4691 (7)	0.4511 (14)	0.4101 (7)	0.179 (9)
H313	0.480184	0.450292	0.383990	0.215*
C315	0.6311 (5)	0.2673 (10)	0.3878 (7)	0.135 (6)
H315	0.641387	0.231446	0.412991	0.161*
C312	0.4346 (7)	0.5067 (14)	0.4135 (7)	0.175 (9)
H312	0.422947	0.540749	0.388152	0.210*
C314	0.6506 (6)	0.2854 (15)	0.3540 (6)	0.152 (7)
H314	0.673690	0.250741	0.354891	0.182*
I304	0.38560 (8)	0.73926 (13)	0.41475 (13)	0.215 (2)	0.7451
Zn32	0.37086 (10)	0.5934 (2)	0.44663 (13)	0.1331 (18)	0.7451
I303	0.34732 (8)	0.5757 (3)	0.52023 (10)	0.215 (2)	0.7451
N305	0.4194 (4)	0.5124 (7)	0.4484 (5)	0.120 (4)
I305	0.74880 (12)	0.28024 (18)	0.3164 (2)	0.210 (2)	0.5539
Zn33	0.6848 (2)	0.3553 (3)	0.2841 (3)	0.184 (4)	0.5539
I306	0.6469 (2)	0.3147 (3)	0.2073 (2)	0.274 (3)	0.5539
I505	0.7598 (6)	0.2988 (14)	0.3530 (6)	0.080*	0.0412
I506	0.6466 (5)	0.2869 (12)	0.2392 (6)	0.080*	0.0412
Zn53	0.6844 (13)	0.352 (3)	0.3112 (13)	0.080*	0.0412
C318	0.6096 (5)	0.3814 (12)	0.3190 (7)	0.139 (6)
H318	0.601684	0.419738	0.294109	0.167*
Zn41	0.5823 (3)	−0.1207 (5)	0.5932 (4)	0.124 (7)	0.2858
I402	0.5269 (2)	−0.1579 (4)	0.6301 (2)	0.201 (5)	0.2858
I401	0.6250 (4)	−0.2281 (6)	0.5585 (4)	0.173 (6)	0.2858
I501	0.6180 (9)	−0.2299 (12)	0.5720 (8)	0.266 (13)	0.1925
I502	0.5201 (4)	−0.1444 (5)	0.63446 (12)	0.113 (4)	0.1925
Zn51	0.5827 (7)	−0.1190 (10)	0.5964 (8)	0.226 (17)	0.1925

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
I302	0.0989 (17)	0.0793 (19)	0.203 (4)	−0.0293 (12)	0.0383 (18)	−0.0098 (16)
I301	0.1063 (14)	0.0435 (11)	0.1150 (18)	0.0064 (8)	−0.0119 (15)	−0.0098 (10)
I404	0.194 (7)	0.050 (3)	0.339 (12)	−0.028 (3)	0.072 (7)	0.019 (4)
I403	0.111 (4)	0.141 (5)	0.457 (17)	−0.014 (4)	0.128 (8)	−0.056 (7)
I405	0.134 (3)	0.0424 (10)	0.158 (2)	0.0180 (12)	0.0193 (16)	0.0159 (10)
I406	0.177 (3)	0.0420 (9)	0.1023 (13)	−0.0129 (10)	−0.0076 (15)	−0.0083 (8)
Zn31	0.096 (4)	0.053 (3)	0.0680 (19)	−0.012 (2)	−0.043 (3)	0.0088 (19)
Zn42	0.107 (8)	0.052 (5)	0.44 (3)	0.011 (4)	0.114 (12)	−0.017 (8)
Zn43	0.111 (3)	0.037 (2)	0.106 (3)	−0.0095 (19)	0.006 (2)	0.0057 (18)
N303	0.090 (5)	0.051 (4)	0.110 (6)	0.008 (4)	−0.035 (4)	0.005 (4)
N302	0.084 (5)	0.062 (5)	0.103 (6)	−0.001 (4)	−0.022 (5)	0.013 (4)
N308	0.083 (5)	0.035 (3)	0.144 (7)	0.011 (3)	−0.032 (5)	−0.010 (4)
N301	0.072 (5)	0.081 (6)	0.124 (7)	0.004 (4)	−0.004 (5)	0.017 (5)
N310	0.106 (6)	0.046 (4)	0.127 (7)	0.019 (4)	−0.045 (5)	−0.011 (4)
N309	0.098 (6)	0.033 (3)	0.142 (8)	0.015 (3)	−0.043 (5)	−0.002 (4)
N307	0.109 (6)	0.044 (4)	0.122 (7)	0.023 (4)	−0.026 (5)	0.005 (4)
N304	0.092 (6)	0.055 (4)	0.104 (6)	−0.003 (4)	−0.018 (5)	0.007 (4)
N311	0.107 (6)	0.048 (4)	0.148 (8)	0.020 (4)	−0.066 (6)	−0.027 (5)
C309	0.095 (7)	0.032 (4)	0.114 (8)	−0.004 (4)	−0.021 (6)	−0.001 (4)
N306	0.147 (10)	0.039 (5)	0.203 (13)	−0.030 (6)	0.029 (9)	−0.005 (6)
C303	0.101 (7)	0.061 (5)	0.085 (6)	0.019 (5)	−0.032 (6)	−0.002 (5)
C308	0.083 (6)	0.042 (4)	0.115 (8)	−0.012 (4)	−0.019 (5)	0.005 (4)
C326	0.092 (6)	0.039 (4)	0.108 (7)	0.023 (4)	−0.029 (5)	−0.007 (4)
C334	0.081 (6)	0.049 (5)	0.132 (9)	0.019 (4)	−0.021 (6)	0.000 (5)
C324	0.101 (7)	0.028 (4)	0.143 (9)	0.011 (4)	−0.029 (6)	−0.006 (5)
C327	0.085 (6)	0.042 (4)	0.109 (7)	0.017 (4)	−0.034 (5)	−0.009 (4)
C307	0.087 (6)	0.045 (5)	0.110 (8)	0.007 (4)	−0.028 (6)	0.002 (5)
C325	0.102 (7)	0.029 (4)	0.136 (9)	0.014 (4)	−0.031 (6)	−0.005 (4)
C302	0.075 (6)	0.050 (5)	0.113 (8)	0.001 (4)	−0.017 (6)	−0.006 (5)
C301	0.087 (6)	0.085 (7)	0.086 (6)	−0.005 (5)	−0.030 (5)	0.009 (5)
N00W	0.162 (11)	0.042 (4)	0.181 (12)	−0.002 (5)	0.065 (9)	0.007 (6)
C321	0.104 (7)	0.032 (4)	0.144 (9)	0.005 (4)	−0.029 (7)	0.004 (5)
C306	0.097 (8)	0.045 (5)	0.130 (9)	−0.004 (5)	−0.031 (7)	0.001 (5)
C316	0.094 (7)	0.066 (6)	0.112 (8)	−0.007 (5)	−0.012 (6)	0.001 (6)
C311	0.080 (6)	0.081 (7)	0.121 (9)	0.005 (5)	−0.015 (6)	0.010 (6)
C336	0.108 (8)	0.043 (5)	0.176 (12)	0.004 (5)	−0.049 (8)	−0.007 (6)
C310	0.091 (7)	0.075 (7)	0.126 (10)	0.026 (5)	−0.038 (7)	0.007 (6)
C330	0.114 (8)	0.046 (5)	0.125 (9)	0.008 (5)	−0.044 (7)	−0.002 (5)
C333	0.139 (9)	0.030 (4)	0.161 (11)	0.015 (5)	−0.084 (8)	−0.014 (5)
C335	0.121 (9)	0.030 (4)	0.170 (11)	0.008 (4)	−0.064 (8)	−0.009 (5)
C331	0.104 (7)	0.043 (4)	0.133 (9)	0.007 (4)	−0.055 (7)	−0.003 (5)
C332	0.137 (10)	0.065 (6)	0.134 (10)	0.023 (6)	−0.063 (8)	−0.009 (6)
C319	0.135 (12)	0.048 (6)	0.25 (2)	0.003 (7)	−0.007 (12)	−0.003 (9)
C329	0.181 (14)	0.060 (7)	0.198 (15)	−0.008 (7)	−0.133 (13)	0.007 (8)
C323	0.108 (10)	0.061 (7)	0.222 (17)	0.035 (7)	0.024 (10)	0.009 (9)
C322	0.122 (9)	0.031 (4)	0.199 (14)	0.007 (5)	−0.048 (9)	0.022 (6)
C320	0.113 (9)	0.062 (6)	0.161 (12)	0.003 (6)	−0.017 (8)	−0.002 (7)
C328	0.174 (13)	0.052 (6)	0.164 (12)	−0.008 (7)	−0.099 (11)	0.005 (7)
C305	0.090 (8)	0.073 (7)	0.200 (15)	0.029 (6)	0.027 (9)	0.025 (8)
C317	0.105 (10)	0.119 (12)	0.211 (18)	0.004 (9)	0.033 (11)	0.029 (12)
C304	0.112 (9)	0.094 (9)	0.168 (13)	0.030 (7)	0.030 (9)	0.042 (9)
C313	0.207 (19)	0.154 (16)	0.184 (17)	0.114 (15)	0.057 (15)	0.092 (14)
C315	0.122 (11)	0.100 (10)	0.189 (17)	0.026 (8)	0.047 (12)	0.021 (10)
C312	0.193 (19)	0.165 (18)	0.149 (15)	0.120 (16)	−0.007 (13)	0.039 (13)
C314	0.150 (15)	0.175 (19)	0.132 (13)	0.034 (13)	0.030 (12)	0.034 (13)
I304	0.191 (2)	0.0490 (9)	0.316 (3)	0.0030 (10)	−0.164 (3)	−0.0193 (12)
Zn32	0.108 (2)	0.0679 (18)	0.177 (3)	0.0308 (15)	−0.087 (2)	−0.0474 (16)
I303	0.1244 (17)	0.297 (4)	0.1893 (19)	0.0583 (18)	−0.0518 (15)	−0.153 (2)
N305	0.112 (8)	0.068 (6)	0.154 (10)	0.020 (5)	−0.041 (7)	−0.001 (6)
I305	0.189 (4)	0.0581 (15)	0.427 (7)	0.0571 (19)	0.167 (4)	0.081 (3)
Zn33	0.218 (7)	0.0233 (15)	0.347 (13)	−0.005 (3)	0.146 (8)	−0.009 (4)
I306	0.389 (8)	0.134 (3)	0.364 (7)	−0.136 (4)	0.231 (6)	−0.118 (4)
C318	0.111 (10)	0.107 (11)	0.205 (18)	0.003 (9)	0.044 (11)	0.036 (11)
Zn41	0.096 (7)	0.036 (5)	0.245 (15)	−0.014 (4)	0.047 (7)	−0.032 (5)
I402	0.198 (6)	0.098 (3)	0.220 (7)	−0.067 (3)	−0.171 (5)	0.063 (4)
I401	0.234 (11)	0.045 (3)	0.173 (6)	0.031 (5)	−0.121 (6)	−0.007 (3)
I501	0.31 (2)	0.091 (8)	0.34 (2)	0.079 (10)	−0.078 (18)	−0.100 (11)
I502	0.202 (11)	0.097 (5)	0.0257 (13)	−0.070 (5)	−0.014 (3)	−0.007 (2)
Zn51	0.27 (2)	0.038 (7)	0.26 (2)	−0.019 (8)	−0.226 (19)	0.032 (8)

Geometric parameters (Å, º)

I302—Zn31	2.490 (7)	N00W—C314	1.30 (2)
I301—Zn31	2.569 (7)	N00W—Zn33	2.003 (14)
I404—Zn42	2.528 (12)	N00W—Zn53	1.51 (4)
I403—Zn42	2.508 (15)	N00W—C318	1.304 (19)
I405—Zn43	2.509 (7)	C321—C322	1.407 (14)
I406—Zn43	2.525 (6)	C321—C320	1.381 (17)
Zn31—N301	2.094 (10)	C316—C317	1.36 (2)
Zn31—N310^i	2.112 (10)	C316—C315	1.446 (19)
Zn42—N311^ii	1.967 (16)	C311—H311	0.9500
Zn42—N305	2.049 (15)	C311—C310	1.396 (17)
Zn43—N306	2.141 (10)	C311—N305	1.294 (16)
Zn43—N00W	2.022 (14)	C336—H336	0.9500
N303—C307	1.353 (14)	C336—C335	1.340 (15)
N303—C306	1.338 (16)	C310—H310	0.9500
N302—C308	1.341 (13)	C330—H330	0.9500
N302—C306	1.343 (17)	C330—C331	1.364 (14)
N308—C324	1.337 (13)	C333—H333	0.9500
N308—C325	1.381 (12)	C333—C332	1.385 (15)
N301—C301	1.342 (16)	C335—H335	0.9500
N301—C305	1.252 (18)	C331—H331	0.9500
N301—Zn41	2.089 (13)	C332—H332	0.9500
N301—Zn51	2.132 (18)	C319—H319	0.9500
N310—C330	1.309 (13)	C319—C320	1.372 (18)
N310—C329	1.298 (16)	C329—H329	0.9500
N310—Zn41^iii	2.058 (14)	C329—C328	1.384 (16)
N309—C326	1.359 (12)	C323—H323	0.9500
N309—C325	1.303 (12)	C323—C322	1.394 (17)
N307—C326	1.308 (13)	C322—H322	0.9500
N307—C324	1.317 (13)	C320—H320	0.9500
N304—C308	1.325 (14)	C328—H328	0.9500
N304—C307	1.305 (15)	C305—H305	0.9500
N311—C336	1.331 (15)	C305—C304	1.509 (19)
N311—C332	1.315 (16)	C317—H317	0.9500
N311—Zn32^iv	2.071 (8)	C317—C318	1.44 (2)
C309—C307	1.451 (16)	C304—H304	0.9500
C309—C310	1.338 (18)	C313—H313	0.9500
C309—C313	1.379 (18)	C313—C312	1.47 (2)
N306—C319	1.27 (2)	C315—H315	0.9500
N306—C323	1.33 (2)	C315—C314	1.36 (2)
N306—Zn33	2.133 (10)	C312—H312	0.9500
N306—Zn53	2.41 (5)	C312—N305	1.28 (2)
C303—C302	1.346 (17)	C314—H314	0.9500
C303—C306	1.507 (16)	I304—Zn32	2.490 (5)
C303—C304	1.324 (17)	Zn32—I303	2.551 (6)
C308—C316	1.507 (18)	Zn32—N305	2.064 (12)
C326—C334	1.437 (14)	I305—Zn33	2.504 (8)
C334—C333	1.387 (14)	Zn33—I306	2.527 (10)
C334—C335	1.421 (14)	I505—Zn53	2.78 (5)
C324—C321	1.489 (12)	I506—Zn53	2.52 (5)
C327—C325	1.493 (13)	C318—H318	0.9500
C327—C331	1.372 (14)	Zn41—I402	2.466 (11)
C327—C328	1.371 (14)	Zn41—I401	2.555 (12)
C302—H302	0.9500	I501—Zn51	2.28 (3)
C302—C301	1.378 (15)	I502—Zn51	2.68 (3)
C301—H301	0.9500
I302—Zn31—I301	126.6 (3)	N305—C311—C310	122.7 (15)
N301—Zn31—I302	108.4 (4)	N311—C336—H336	117.8
N301—Zn31—I301	106.7 (4)	N311—C336—C335	124.3 (10)
N301—Zn31—N310^i	96.7 (4)	C335—C336—H336	117.8
N310^i—Zn31—I302	104.8 (4)	C309—C310—C311	121.7 (12)
N310^i—Zn31—I301	109.7 (4)	C309—C310—H310	119.1
I403—Zn42—I404	126.1 (6)	C311—C310—H310	119.1
N311^ii—Zn42—I404	115.8 (8)	N310—C330—H330	117.4
N311^ii—Zn42—I403	97.6 (6)	N310—C330—C331	125.1 (9)
N311^ii—Zn42—N305	105.0 (6)	C331—C330—H330	117.4
N305—Zn42—I404	112.5 (7)	C334—C333—H333	119.5
N305—Zn42—I403	96.5 (8)	C332—C333—C334	121.1 (9)
I405—Zn43—I406	121.2 (3)	C332—C333—H333	119.5
N306—Zn43—I405	108.0 (5)	C334—C335—H335	120.2
N306—Zn43—I406	109.0 (5)	C336—C335—C334	119.7 (10)
N00W—Zn43—I405	101.8 (4)	C336—C335—H335	120.2
N00W—Zn43—I406	114.0 (6)	C327—C331—H331	121.4
N00W—Zn43—N306	100.9 (5)	C330—C331—C327	117.1 (9)
C306—N303—C307	114.3 (12)	C330—C331—H331	121.4
C308—N302—C306	114.4 (10)	N311—C332—C333	121.8 (10)
C324—N308—C325	113.1 (8)	N311—C332—H332	119.1
C301—N301—Zn31	121.4 (9)	C333—C332—H332	119.1
C301—N301—Zn41	123.9 (9)	N306—C319—H319	119.1
C301—N301—Zn51	122.4 (12)	N306—C319—C320	121.7 (15)
C305—N301—Zn31	116.5 (8)	C320—C319—H319	119.1
C305—N301—C301	121.8 (10)	N310—C329—H329	118.3
C305—N301—Zn41	113.9 (8)	N310—C329—C328	123.3 (10)
C305—N301—Zn51	115.1 (12)	C328—C329—H329	118.3
C330—N310—Zn31^iii	122.8 (7)	N306—C323—H323	120.3
C330—N310—Zn41^iii	122.2 (7)	N306—C323—C322	119.4 (13)
C329—N310—Zn31^iii	119.0 (7)	C322—C323—H323	120.3
C329—N310—C330	117.2 (9)	C321—C322—H322	120.5
C329—N310—Zn41^iii	120.0 (7)	C323—C322—C321	118.9 (12)
C325—N309—C326	116.1 (8)	C323—C322—H322	120.5
C326—N307—C324	116.9 (8)	C321—C320—H320	120.0
C307—N304—C308	114.8 (9)	C319—C320—C321	119.9 (13)
Zn42^iv—N311—Zn32^iv	11.1 (5)	C319—C320—H320	120.0
C336—N311—Zn42^iv	116.6 (8)	C327—C328—C329	118.0 (10)
C336—N311—Zn32^iv	123.7 (7)	C327—C328—H328	121.0
C332—N311—Zn42^iv	125.4 (8)	C329—C328—H328	121.0
C332—N311—C336	117.9 (9)	N301—C305—H305	119.7
C332—N311—Zn32^iv	118.1 (7)	N301—C305—C304	120.5 (11)
C310—C309—C307	124.5 (10)	C304—C305—H305	119.7
C310—C309—C313	117.6 (12)	C316—C317—H317	123.7
C313—C309—C307	117.8 (14)	C316—C317—C318	112.7 (15)
C319—N306—Zn43	110.3 (10)	C318—C317—H317	123.7
C319—N306—C323	122.5 (11)	C303—C304—C305	115.4 (14)
C319—N306—Zn33	126.7 (11)	C303—C304—H304	122.3
C319—N306—Zn53	135.3 (15)	C305—C304—H304	122.3
C323—N306—Zn43	126.9 (10)	C309—C313—H313	122.2
C323—N306—Zn33	110.5 (10)	C309—C313—C312	115.6 (17)
C323—N306—Zn53	97.3 (14)	C312—C313—H313	122.2
C302—C303—C306	121.4 (11)	C316—C315—H315	124.4
C304—C303—C302	121.9 (11)	C314—C315—C316	111.3 (16)
C304—C303—C306	115.9 (14)	C314—C315—H315	124.4
N302—C308—C316	115.2 (10)	C313—C312—H312	117.7
N304—C308—N302	125.9 (12)	N305—C312—C313	124.5 (15)
N304—C308—C316	118.9 (9)	N305—C312—H312	117.7
N309—C326—C334	117.2 (8)	N00W—C314—C315	132.0 (19)
N307—C326—N309	123.4 (9)	N00W—C314—H314	114.0
N307—C326—C334	119.3 (8)	C315—C314—H314	114.0
C333—C334—C326	123.9 (9)	N311^ii—Zn32—I304	107.0 (3)
C333—C334—C335	114.8 (9)	N311^ii—Zn32—I303	106.6 (4)
C335—C334—C326	121.1 (9)	I304—Zn32—I303	124.15 (19)
N308—C324—C321	112.9 (8)	N305—Zn32—N311^ii	100.8 (4)
N307—C324—N308	125.2 (8)	N305—Zn32—I304	107.5 (5)
N307—C324—C321	121.8 (9)	N305—Zn32—I303	108.3 (5)
C331—C327—C325	120.9 (8)	C311—N305—Zn42	134.9 (14)
C328—C327—C325	119.6 (9)	C311—N305—Zn32	123.7 (13)
C328—C327—C331	118.8 (9)	C312—N305—Zn42	107.6 (10)
N303—C307—C309	115.0 (12)	C312—N305—C311	117.5 (13)
N304—C307—N303	126.0 (10)	C312—N305—Zn32	118.8 (10)
N304—C307—C309	118.9 (10)	N306—Zn33—I305	115.3 (5)
N308—C325—C327	116.2 (8)	N306—Zn33—I306	100.7 (5)
N309—C325—N308	124.2 (9)	N00W—Zn33—N306	101.8 (5)
N309—C325—C327	118.9 (8)	N00W—Zn33—I305	113.8 (6)
C303—C302—H302	120.2	N00W—Zn33—I306	101.6 (5)
C303—C302—C301	119.6 (11)	I305—Zn33—I306	120.9 (3)
C301—C302—H302	120.2	N306—Zn53—I505	109.4 (17)
N301—C301—C302	120.2 (12)	N306—Zn53—I506	92.4 (14)
N301—C301—H301	119.9	N00W—Zn53—N306	108 (2)
C302—C301—H301	119.9	N00W—Zn53—I505	135 (2)
C314—N00W—Zn43	131.0 (13)	N00W—Zn53—I506	77.8 (19)
C314—N00W—Zn33	117.3 (13)	I506—Zn53—I505	124.6 (18)
C314—N00W—Zn53	100 (2)	N00W—C318—C317	128.5 (17)
C314—N00W—C318	111.7 (15)	N00W—C318—H318	115.8
C318—N00W—Zn43	116.5 (12)	C317—C318—H318	115.8
C318—N00W—Zn33	130.9 (12)	N301—Zn41—I402	108.4 (5)
C318—N00W—Zn53	144 (2)	N301—Zn41—I401	108.1 (6)
C322—C321—C324	119.3 (9)	N310^i—Zn41—N301	98.6 (5)
C320—C321—C324	122.9 (10)	N310^i—Zn41—I402	104.4 (6)
C320—C321—C322	117.0 (9)	N310^i—Zn41—I401	105.9 (6)
N303—C306—N302	124.5 (10)	I402—Zn41—I401	127.6 (5)
N303—C306—C303	117.5 (13)	N301—Zn51—I501	113.5 (14)
N302—C306—C303	118.0 (11)	N301—Zn51—I502	104.4 (10)
C317—C316—C308	116.8 (12)	N310^i—Zn51—N301	99.5 (8)
C317—C316—C315	121.9 (14)	N310^i—Zn51—I501	106.3 (13)
C315—C316—C308	119.7 (12)	N310^i—Zn51—I502	105.4 (12)
C310—C311—H311	118.7	I501—Zn51—I502	124.6 (11)
N305—C311—H311	118.7
Zn31—N301—C301—C302	170.0 (7)	C306—N303—C307—C309	173.6 (8)
Zn31—N301—C305—C304	−169.1 (12)	C306—N302—C308—N304	0.7 (14)
Zn31^iii—N310—C330—C331	169.4 (12)	C306—N302—C308—C316	−177.5 (8)
Zn31^iii—N310—C329—C328	−172.1 (18)	C306—C303—C302—C301	−175.9 (9)
Zn42^iv—N311—C336—C335	177.6 (14)	C306—C303—C304—C305	177.2 (12)
Zn42^iv—N311—C332—C333	−171.6 (13)	C316—C317—C318—N00W	−10 (3)
Zn43—N306—C319—C320	176.4 (16)	C316—C315—C314—N00W	11 (3)
Zn43—N306—C323—C322	−179.9 (12)	C336—N311—C332—C333	5 (2)
Zn43—N00W—C314—C315	−174.6 (18)	C310—C309—C307—N303	18.8 (14)
Zn43—N00W—C318—C317	175.5 (16)	C310—C309—C307—N304	−165.0 (10)
N302—C308—C316—C317	170.9 (13)	C310—C309—C313—C312	2 (3)
N302—C308—C316—C315	−23.4 (15)	C310—C311—N305—Zn42	174.5 (11)
N308—C324—C321—C322	171.7 (14)	C310—C311—N305—C312	−3 (2)
N308—C324—C321—C320	2 (2)	C310—C311—N305—Zn32	174.4 (9)
N301—C305—C304—C303	−7 (2)	C330—N310—C329—C328	−4 (3)
N310—C330—C331—C327	−2 (2)	C333—C334—C335—C336	0 (2)
N310—C329—C328—C327	7 (3)	C335—C334—C333—C332	5 (2)
N309—C326—C334—C333	−179.8 (14)	C331—C327—C325—N308	178.3 (12)
N309—C326—C334—C335	−4.4 (19)	C331—C327—C325—N309	7 (2)
N307—C326—C334—C333	5 (2)	C331—C327—C328—C329	−7 (3)
N307—C326—C334—C335	−179.6 (13)	C332—N311—C336—C335	1 (3)
N307—C324—C321—C322	−12 (2)	C319—N306—C323—C322	−7 (3)
N307—C324—C321—C320	178.3 (14)	C329—N310—C330—C331	1 (2)
N304—C308—C316—C317	−7.5 (16)	C323—N306—C319—C320	2 (3)
N304—C308—C316—C315	158.2 (12)	C322—C321—C320—C319	2 (3)
N311—C336—C335—C334	−4 (3)	C320—C321—C322—C323	−7 (2)
C309—C313—C312—N305	2 (4)	C328—C327—C325—N308	−11 (2)
N306—C319—C320—C321	0 (3)	C328—C327—C325—N309	177.8 (15)
N306—C323—C322—C321	9 (3)	C328—C327—C331—C330	5 (2)
C303—C302—C301—N301	4.3 (15)	C305—N301—C301—C302	−3.9 (18)
C308—N302—C306—N303	−4.9 (14)	C317—C316—C315—C314	−15 (2)
C308—N302—C306—C303	174.2 (8)	C304—C303—C302—C301	−6.5 (17)
C308—N304—C307—N303	−1.2 (14)	C304—C303—C306—N303	−171.2 (12)
C308—N304—C307—C309	−177.0 (8)	C304—C303—C306—N302	9.6 (16)
C308—C316—C317—C318	−179.7 (13)	C313—C309—C307—N303	−156.3 (15)
C308—C316—C315—C314	179.8 (14)	C313—C309—C307—N304	20.0 (18)
C326—N309—C325—N308	8 (2)	C313—C309—C310—C311	−7 (2)
C326—N309—C325—C327	177.6 (11)	C313—C312—N305—Zn42	180 (2)
C326—N307—C324—N308	−8 (2)	C313—C312—N305—C311	−2 (3)
C326—N307—C324—C321	176.4 (12)	C313—C312—N305—Zn32	−179.5 (19)
C326—C334—C333—C332	−179.4 (15)	C315—C316—C317—C318	15 (2)
C326—C334—C335—C336	−175.4 (14)	C314—N00W—Zn53—N306	−153.2 (17)
C334—C333—C332—N311	−8 (3)	C314—N00W—Zn53—I505	−9 (4)
C324—N308—C325—N309	−11.3 (19)	C314—N00W—Zn53—I506	118.2 (14)
C324—N308—C325—C327	178.4 (11)	C314—N00W—C318—C317	5 (3)
C324—N307—C326—N309	3.3 (19)	Zn32^iv—N311—C336—C335	−172.6 (13)
C324—N307—C326—C334	178.2 (12)	Zn32^iv—N311—C332—C333	178.6 (13)
C324—C321—C322—C323	−176.5 (15)	N305—C311—C310—C309	7.8 (19)
C324—C321—C320—C319	171.8 (16)	Zn33—N306—C319—C320	175.6 (14)
C307—N303—C306—N302	5.6 (14)	Zn33—N306—C323—C322	178.9 (13)
C307—N303—C306—C303	−173.5 (8)	Zn33—N00W—C314—C315	172 (2)
C307—N304—C308—N302	2.1 (14)	Zn33—N00W—C318—C317	−172.6 (14)
C307—N304—C308—C316	−179.7 (9)	Zn53—N306—C319—C320	152 (2)
C307—C309—C310—C311	178.0 (10)	Zn53—N306—C323—C322	−165.7 (17)
C307—C309—C313—C312	177.5 (17)	Zn53—N00W—C314—C315	157 (3)
C325—N308—C324—N307	12 (2)	Zn53—N00W—C318—C317	−145 (3)
C325—N308—C324—C321	−172.6 (12)	C318—N00W—C314—C315	−6 (3)
C325—N309—C326—N307	−3.2 (19)	C318—N00W—Zn53—N306	−2 (5)
C325—N309—C326—C334	−178.2 (12)	C318—N00W—Zn53—I505	142 (3)
C325—C327—C331—C330	175.5 (13)	C318—N00W—Zn53—I506	−90 (4)
C325—C327—C328—C329	−177.8 (17)	Zn41—N301—C301—C302	168.2 (8)
C302—C303—C306—N303	−1.2 (14)	Zn41—N301—C305—C304	−167.7 (13)
C302—C303—C306—N302	179.6 (9)	Zn41^iii—N310—C330—C331	172.3 (12)
C302—C303—C304—C305	7 (2)	Zn41^iii—N310—C329—C328	−174.8 (18)
C301—N301—C305—C304	5 (2)	Zn51—N301—C301—C302	165.9 (9)
C306—N303—C307—N304	−2.4 (14)	Zn51—N301—C305—C304	−165.5 (13)

Symmetry codes: (i) x, −y+1, z+1/2; (ii) x−1/2, y−1/2, z; (iii) x, −y+1, z−1/2; (iv) x+1/2, y+1/2, z.

(2',6'-dimethoxy-[1,1'-biphenyl]-2-yl)methanol (absorbed in crystalline sponge) (25_1_24a)

Crystal data

C108H72I18N36Zn9·0.715(C15H16O3)·0.61(C6H12)	F(000) = 18546
Mr = 4972.58	Dx = 1.374 Mg m^−3
Monoclinic, C2/c	Cu Kα radiation, λ = 1.54184 Å
a = 78.142 (4) Å	Cell parameters from 12474 reflections
b = 14.9754 (2) Å	θ = 2.3–66.9°
c = 41.6691 (13) Å	µ = 19.43 mm^−1
β = 99.702 (4)°	T = 100 K
V = 48064 (3) Å^3	Block, light yellow
Z = 8	0.29 × 0.16 × 0.06 mm

Data collection

Rigaku 007HF equipped with Varimax confocal mirrors and a UG2 goniometer and HyPix 6000HE detector diffractometer	41978 independent reflections
Radiation source: Rotating anode, Rigaku 007 HF	28784 reflections with I > 2σ(I)
Varimax focusing mirrors monochromator	Rint = 0.066
Detector resolution: 10 pixels mm^-1	θmax = 68.3°, θmin = 2.3°
profile data from ω–scans	h = −94→93
Absorption correction: analytical CrysAlisPro 1.171.41.89a (Rigaku Oxford Diffraction, 2020) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.	k = −12→17
Tmin = 0.080, Tmax = 0.389	l = −48→50
158843 measured reflections

Refinement

Refinement on F^2	Primary atom site location: dual
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.140	H-atom parameters constrained
wR(F^2) = 0.374	w = 1/[σ^2(Fo^2) + (0.1165P)^2 + 2897.3889P] where P = (Fo^2 + 2Fc^2)/3
S = 1.06	(Δ/σ)max = 0.003
41978 reflections	Δρmax = 1.50 e Å^−3
2102 parameters	Δρmin = −1.37 e Å^−3
569 restraints

Special details

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 (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
I308	0.39758 (6)	0.9759 (3)	0.59056 (8)	0.0712 (11)	0.716 (16)
I312	0.41432 (8)	0.9979 (4)	0.24327 (14)	0.0594 (11)	0.5005
I315	0.54919 (9)	1.3899 (4)	0.21485 (16)	0.0953 (19)	0.71 (3)
I316	0.60210 (6)	1.4682 (4)	0.26664 (13)	0.0873 (16)	0.71 (3)
I307	0.39321 (6)	0.8930 (2)	0.48735 (7)	0.0886 (13)	0.716 (16)
I309	0.37987 (13)	0.0941 (6)	0.39851 (15)	0.123 (4)	0.4705
I310	0.43498 (15)	0.0037 (5)	0.43323 (14)	0.143 (5)	0.4705
I314	0.55936 (8)	0.5359 (2)	0.34074 (16)	0.0785 (10)	0.6224
I311	0.36481 (11)	0.8442 (7)	0.24351 (16)	0.082 (2)	0.5005
I313	0.55945 (5)	0.5334 (2)	0.44638 (7)	0.0728 (8)	0.6224
I306	0.24711 (12)	0.5212 (5)	0.3960 (2)	0.0970 (19)	0.5776
I318	0.58018 (8)	1.4930 (3)	0.55414 (13)	0.0982 (14)	0.59
I304	0.23039 (7)	1.4911 (3)	0.25059 (11)	0.0750 (14)	0.610 (18)
I303	0.22866 (10)	1.4153 (4)	0.14724 (11)	0.0923 (15)	0.610 (18)
I317	0.53285 (6)	1.3347 (5)	0.56628 (15)	0.107 (2)	0.59
I305	0.19763 (9)	0.6625 (7)	0.4050 (3)	0.0912 (18)	0.5776
I301	0.21740 (6)	0.6068 (3)	0.05814 (12)	0.0938 (10)	0.664 (3)
I302	0.27208 (9)	0.5188 (3)	0.09984 (10)	0.1043 (13)	0.664 (3)
Zn38	0.57892 (10)	1.3530 (5)	0.24597 (17)	0.0678 (16)	0.71 (3)
Zn39	0.56386 (8)	1.3476 (4)	0.55610 (16)	0.065 (2)	0.59
Zn36	0.39640 (11)	0.8554 (7)	0.2397 (3)	0.057 (3)	0.5005
Zn35	0.41074 (12)	0.1194 (5)	0.4245 (2)	0.069 (5)	0.4705
Zn33	0.22849 (9)	0.6606 (5)	0.39531 (18)	0.064 (3)	0.5776
Zn34	0.38437 (8)	0.8766 (4)	0.54196 (16)	0.0795 (12)	0.716 (16)
Zn37	0.54796 (10)	0.5942 (4)	0.39068 (13)	0.0566 (13)	0.6224
Zn32	0.21862 (14)	1.3953 (4)	0.20155 (17)	0.0624 (19)	0.610 (18)
Zn31	0.24795 (14)	0.6325 (7)	0.08630 (19)	0.0702 (18)	0.664 (3)
N332	0.6024 (2)	1.0219 (9)	0.6659 (3)	0.061 (4)
N321	0.4318 (3)	0.5137 (8)	0.3469 (3)	0.069 (5)
N315	0.3950 (3)	0.4279 (8)	0.6018 (3)	0.070 (5)
N327	0.5580 (2)	1.0570 (8)	0.3658 (3)	0.058 (4)
N328	0.5641 (2)	1.1882 (8)	0.3981 (3)	0.058 (4)
N336	0.5896 (3)	0.7425 (9)	0.7219 (4)	0.066 (4)
N326	0.5566 (2)	1.0557 (8)	0.4227 (3)	0.057 (4)
N320	0.4597 (3)	0.4630 (10)	0.3718 (4)	0.070 (5)
N302	0.2327 (2)	0.8069 (8)	0.2361 (3)	0.060 (4)
N303	0.2277 (2)	0.9323 (8)	0.2022 (3)	0.056 (4)
N319	0.4207 (3)	0.2225 (10)	0.4001 (4)	0.068 (4)
C398	0.6136 (3)	0.9643 (9)	0.6838 (3)	0.050 (4)
N331	0.5791 (3)	1.2638 (9)	0.5896 (3)	0.071 (5)
N334	0.6306 (2)	0.9723 (9)	0.6905 (3)	0.057 (4)
N329	0.5738 (3)	1.2857 (8)	0.2870 (3)	0.073 (5)
N330	0.5643 (3)	1.2806 (9)	0.5134 (3)	0.074 (5)
N325	0.5502 (3)	0.7330 (10)	0.3899 (4)	0.077 (5)
N313	0.3874 (3)	0.7402 (11)	0.5548 (5)	0.074 (5)
N309	0.2687 (3)	0.9760 (11)	0.5088 (4)	0.080 (5)
N316	0.4019 (3)	0.2893 (9)	0.5799 (4)	0.079 (6)
N305	0.2202 (2)	1.2601 (10)	0.2141 (5)	0.071 (4)
C396	0.6107 (3)	1.0891 (11)	0.6536 (4)	0.053 (4)
N333	0.6276 (3)	1.1019 (9)	0.6580 (4)	0.068 (5)
N322	0.4578 (3)	0.5955 (10)	0.3419 (4)	0.075 (5)
N304	0.2242 (2)	0.9431 (9)	0.2587 (4)	0.067 (4)
N301	0.2459 (3)	0.7031 (9)	0.1297 (4)	0.085 (6)
N314	0.3957 (3)	0.4162 (10)	0.5453 (4)	0.080 (6)
N323	0.4093 (3)	0.7666 (11)	0.2733 (5)	0.083 (5)
C363	0.4293 (3)	0.6477 (10)	0.3149 (4)	0.062 (5)
N307	0.2426 (3)	0.7468 (10)	0.4287 (4)	0.071 (5)
N312	0.3584 (3)	0.8943 (11)	0.5376 (5)	0.091 (6)
C378	0.5557 (3)	1.0178 (10)	0.3935 (4)	0.059 (5)
N308	0.2934 (3)	0.8899 (11)	0.4987 (4)	0.077 (5)
C357	0.4352 (4)	0.3747 (12)	0.3750 (5)	0.073 (6)
N318	0.4097 (3)	0.1873 (9)	0.4678 (4)	0.085 (6)
N311	0.2604 (4)	1.2618 (12)	0.5642 (5)	0.090 (7)
C406	0.6053 (3)	0.8846 (11)	0.6954 (3)	0.057 (5)
C339	0.3914 (3)	0.5593 (10)	0.5666 (4)	0.063 (5)
C405	0.5887 (3)	0.8612 (11)	0.6854 (5)	0.066 (5)
H405	0.582009	0.895156	0.668537	0.079*
C360	0.4429 (3)	0.4555 (11)	0.3649 (4)	0.066 (5)
C344	0.4002 (3)	0.3300 (10)	0.5517 (5)	0.064 (5)
N306	0.2293 (3)	0.7250 (10)	0.3520 (4)	0.074 (5)
C306	0.2321 (3)	0.8464 (9)	0.2092 (4)	0.059 (5)
C385	0.5721 (4)	1.2792 (12)	0.3432 (4)	0.087 (8)
H385	0.573256	1.309133	0.363603	0.104*
N317	0.3988 (3)	0.2132 (10)	0.6965 (4)	0.079 (5)
C390	0.5688 (3)	1.3172 (12)	0.4874 (4)	0.070 (6)
H390	0.572882	1.377095	0.489242	0.084*
C361	0.4401 (3)	0.5838 (10)	0.3353 (4)	0.064 (5)
N310	0.2972 (3)	1.0198 (9)	0.5310 (4)	0.074 (5)
N335	0.6921 (3)	1.0850 (11)	0.6978 (5)	0.086 (5)
C342	0.3938 (3)	0.4612 (11)	0.5720 (5)	0.071 (6)
C375	0.5533 (3)	0.9181 (10)	0.3915 (4)	0.058 (5)
C404	0.5808 (3)	0.7913 (10)	0.6982 (4)	0.065 (5)
H404	0.568959	0.777714	0.689997	0.078*
C303	0.2370 (3)	0.7962 (10)	0.1822 (4)	0.061 (5)
C308	0.2284 (3)	0.8573 (12)	0.2609 (4)	0.065 (5)
C324	0.2759 (3)	0.9086 (13)	0.4942 (4)	0.069 (6)
C388	0.5613 (3)	1.1899 (9)	0.4548 (4)	0.063 (5)
N324	0.5213 (3)	0.5753 (9)	0.3814 (5)	0.076 (5)
C325	0.2803 (3)	1.0302 (12)	0.5262 (5)	0.066 (5)
C395	0.5726 (3)	1.2218 (12)	0.6122 (5)	0.074 (6)
H395	0.560715	1.230250	0.613838	0.089*
C384	0.5761 (4)	1.3236 (12)	0.3169 (5)	0.078 (7)
H384	0.580635	1.382501	0.319663	0.094*
C307	0.2242 (3)	0.9770 (11)	0.2284 (4)	0.067 (6)
C347	0.3959 (4)	0.2995 (12)	0.6921 (4)	0.085 (8)
H347	0.393698	0.333434	0.710281	0.102*
C394	0.5828 (3)	1.1643 (11)	0.6342 (4)	0.066 (6)
H394	0.577895	1.133522	0.650378	0.080*
C381	0.5664 (3)	1.1930 (9)	0.3411 (4)	0.059 (5)
C373	0.5480 (3)	0.7804 (10)	0.3637 (4)	0.071 (6)
H373	0.544801	0.749495	0.343715	0.086*
C316	0.2280 (3)	0.8120 (11)	0.2927 (5)	0.069 (6)
C349	0.4028 (3)	0.2061 (11)	0.6411 (5)	0.073 (6)
H349	0.405138	0.170079	0.623589	0.088*
C304	0.2415 (4)	0.7070 (12)	0.1851 (6)	0.083 (7)
H304	0.241509	0.676113	0.205005	0.100*
C340	0.3886 (3)	0.5928 (11)	0.5361 (6)	0.083 (7)
H340	0.388262	0.552893	0.518244	0.100*
C348	0.4030 (3)	0.1695 (13)	0.6703 (5)	0.077 (6)
H348	0.406179	0.108431	0.672921	0.093*
C352	0.4037 (3)	0.2793 (11)	0.5217 (4)	0.075 (7)
C355	0.4112 (3)	0.2833 (11)	0.3819 (5)	0.074 (6)
H355	0.398976	0.275201	0.377441	0.089*
C393	0.5994 (3)	1.1533 (10)	0.6322 (4)	0.061 (5)
C365	0.4023 (4)	0.6995 (12)	0.2861 (4)	0.087 (8)
H365	0.390117	0.691420	0.281026	0.104*
C380	0.5610 (3)	1.1425 (9)	0.4233 (4)	0.061 (5)
C309	0.2226 (3)	1.0755 (11)	0.2239 (4)	0.068 (6)
C317	0.2234 (3)	0.8563 (12)	0.3190 (4)	0.077 (7)
H317	0.219955	0.917159	0.317231	0.092*
O3A	0.4586 (3)	0.9277 (12)	0.3088 (5)	0.079 (5)	0.7152
C345	0.3991 (3)	0.2993 (11)	0.6359 (4)	0.075 (7)
C321	0.2646 (3)	0.8513 (12)	0.4721 (5)	0.066 (5)
C356	0.4182 (4)	0.3586 (13)	0.3687 (4)	0.074 (6)
H356	0.410678	0.398480	0.355286	0.089*
C379	0.5622 (3)	1.1457 (10)	0.3693 (4)	0.063 (5)
C327	0.2737 (4)	1.1122 (14)	0.5378 (6)	0.088 (8)
C305	0.2461 (3)	0.6629 (13)	0.1582 (5)	0.075 (6)
H305	0.249555	0.601996	0.160339	0.090*
C354	0.4085 (3)	0.1434 (12)	0.4948 (4)	0.074 (6)
H354	0.409454	0.080175	0.494875	0.088*
C376	0.5547 (3)	0.8687 (10)	0.4194 (4)	0.068 (6)
H376	0.556597	0.897160	0.440071	0.082*
C328	0.2575 (4)	1.1389 (13)	0.5298 (4)	0.082 (7)
H328	0.250081	1.104402	0.514087	0.098*
O1A	0.5051 (2)	0.7555 (12)	0.2999 (5)	0.076 (6)	0.7152
H1A	0.506291	0.737632	0.319232	0.114*	0.7152
C302	0.2377 (4)	0.8376 (11)	0.1531 (4)	0.090 (9)
H302	0.235103	0.899500	0.150606	0.109*
C341	0.3861 (4)	0.6854 (11)	0.5296 (5)	0.093 (9)
H341	0.383566	0.707197	0.507906	0.111*
O2A	0.4773 (3)	0.9686 (11)	0.2086 (5)	0.088 (6)	0.7152
C366	0.4261 (4)	0.7810 (12)	0.2841 (6)	0.084 (7)
H366	0.431063	0.833826	0.276951	0.101*
C370	0.4858 (3)	0.5492 (13)	0.3681 (5)	0.072 (5)
C362	0.4662 (4)	0.5333 (13)	0.3592 (5)	0.078 (6)
C314	0.2331 (4)	0.6837 (14)	0.3268 (5)	0.086 (7)
H314	0.236246	0.622420	0.329275	0.103*
C326	0.3028 (3)	0.9475 (14)	0.5174 (5)	0.074 (6)
C320	0.2475 (3)	0.8490 (14)	0.4710 (5)	0.077 (6)
H320	0.242608	0.885986	0.485680	0.093*
C319	0.2365 (3)	0.7959 (14)	0.4500 (6)	0.087 (7)
H319	0.224446	0.795017	0.450967	0.104*
C334	0.3221 (4)	0.9292 (14)	0.5251 (6)	0.084 (7)
C399	0.6566 (3)	1.0565 (13)	0.6844 (5)	0.073 (5)
C346	0.3957 (4)	0.3437 (13)	0.6633 (5)	0.088 (8)
H346	0.393266	0.405817	0.662011	0.106*
C374	0.5500 (3)	0.8729 (11)	0.3620 (5)	0.072 (6)
H374	0.549176	0.903283	0.341815	0.086*
C367	0.4370 (3)	0.7247 (12)	0.3049 (6)	0.076 (6)
H367	0.448908	0.737902	0.311845	0.092*
C377	0.5535 (3)	0.7783 (12)	0.4173 (5)	0.084 (7)
H377	0.555063	0.745345	0.437046	0.100*
C337	0.3897 (3)	0.7106 (12)	0.5847 (6)	0.079 (6)
H337	0.390094	0.752004	0.602027	0.095*
C397	0.6370 (3)	1.0442 (12)	0.6774 (4)	0.064 (5)
C389	0.5681 (3)	1.2765 (12)	0.4580 (4)	0.075 (7)
H389	0.572032	1.305771	0.440359	0.090*
C343	0.3987 (3)	0.3429 (11)	0.6044 (4)	0.074 (6)
C312	0.2211 (3)	1.2255 (13)	0.2435 (6)	0.081 (6)
H312	0.221479	1.265308	0.261308	0.098*
C351	0.4048 (5)	0.3239 (10)	0.4934 (5)	0.113 (12)
H351	0.403653	0.387033	0.492025	0.136*
C383	0.5683 (4)	1.1996 (13)	0.2852 (5)	0.090 (8)
H383	0.566875	1.170106	0.264760	0.108*
C353	0.4059 (4)	0.1872 (12)	0.5238 (5)	0.090 (8)
H353	0.405559	0.155418	0.543442	0.108*
C364	0.4122 (4)	0.6389 (13)	0.3069 (4)	0.076 (7)
H364	0.406575	0.590452	0.315540	0.091*
C315	0.2330 (4)	0.7217 (13)	0.2972 (5)	0.082 (7)
H315	0.236328	0.688205	0.279825	0.099*
C311	0.2207 (4)	1.2040 (13)	0.1904 (6)	0.102 (10)
H311	0.220351	1.228654	0.169269	0.122*
C318	0.2241 (4)	0.8121 (12)	0.3474 (5)	0.091 (8)
H318	0.220672	0.843128	0.365180	0.109*
C3A	0.4517 (3)	0.8263 (11)	0.2278 (5)	0.060 (6)	0.7152
H3A	0.444398	0.870073	0.216064	0.071*	0.7152
C301	0.2421 (5)	0.7885 (13)	0.1270 (5)	0.119 (12)
H301	0.242446	0.817863	0.106916	0.143*
C338	0.3917 (4)	0.6201 (12)	0.5918 (5)	0.094 (9)
H338	0.393272	0.600184	0.613706	0.113*
C382	0.5646 (4)	1.1536 (11)	0.3114 (5)	0.082 (7)
H382	0.560749	1.093402	0.308904	0.098*
C310	0.2217 (4)	1.1122 (12)	0.1930 (5)	0.090 (8)
H310	0.221698	1.075452	0.174389	0.107*
C408	0.6064 (4)	0.7600 (13)	0.7319 (5)	0.085 (7)
H408	0.612759	0.723425	0.748281	0.102*
C350	0.4076 (5)	0.2751 (13)	0.4677 (4)	0.119 (12)
H350	0.408044	0.305933	0.447918	0.142*
C407	0.6148 (3)	0.8292 (14)	0.7193 (5)	0.078 (6)
H407	0.626801	0.839323	0.726557	0.093*
C387	0.5566 (4)	1.1498 (11)	0.4806 (4)	0.082 (8)
H387	0.552574	1.089915	0.479108	0.099*
C329	0.2502 (4)	1.2129 (13)	0.5424 (5)	0.093 (8)
H329	0.238338	1.227962	0.535619	0.111*
C386	0.5577 (4)	1.1973 (12)	0.5100 (5)	0.090 (9)
H386	0.553716	1.169967	0.527880	0.108*
C372	0.5120 (5)	0.6123 (15)	0.3567 (7)	0.106 (9)
H372	0.517722	0.649381	0.343290	0.127*
C2A	0.4485 (3)	0.7362 (12)	0.2209 (6)	0.073 (7)	0.7152
H2A	0.439025	0.718185	0.204900	0.088*	0.7152
C369	0.4954 (4)	0.5115 (16)	0.3944 (7)	0.102 (9)
H369	0.489984	0.475105	0.408545	0.123*
C4A	0.4655 (3)	0.8534 (11)	0.2514 (5)	0.058 (6)	0.7152
C313	0.2217 (3)	1.1340 (13)	0.2500 (6)	0.082 (6)
H313	0.221466	1.111941	0.271277	0.099*
C403	0.6669 (4)	1.0138 (16)	0.7085 (7)	0.100 (7)
H403	0.661979	0.972212	0.721598	0.120*
C391	0.5954 (5)	1.248 (2)	0.5853 (8)	0.122 (11)
H391	0.599618	1.272449	0.567078	0.146*
C359	0.4371 (5)	0.2371 (15)	0.4045 (6)	0.101 (9)
H359	0.444366	0.194376	0.416928	0.122*
C392	0.6061 (4)	1.1963 (16)	0.6076 (6)	0.106 (9)
H392	0.618078	1.190133	0.606100	0.127*
C358	0.4450 (4)	0.3101 (14)	0.3928 (7)	0.094 (8)
H358	0.457313	0.315499	0.397087	0.113*
C335	0.3339 (5)	0.973 (2)	0.5482 (7)	0.127 (12)
H335	0.329908	1.020200	0.560389	0.152*
C6A	0.4734 (3)	0.7000 (12)	0.2618 (6)	0.082 (8)	0.7152
H6A	0.480503	0.655900	0.273745	0.099*	0.7152
C1A	0.4596 (3)	0.6736 (13)	0.2380 (5)	0.076 (7)	0.7152
H1AA	0.457678	0.611830	0.233465	0.092*	0.7152
C330	0.2769 (5)	1.2394 (19)	0.5746 (9)	0.128 (13)
H330	0.283848	1.273866	0.590973	0.154*
C402	0.6841 (4)	1.0296 (19)	0.7143 (8)	0.117 (8)
H402	0.690936	0.997881	0.731645	0.140*
C401	0.6824 (4)	1.129 (2)	0.6745 (8)	0.122 (9)
H401	0.687831	1.169959	0.661992	0.146*
C371	0.4940 (4)	0.6015 (18)	0.3481 (6)	0.101 (8)
H371	0.487702	0.629187	0.329255	0.121*
C368	0.5136 (4)	0.5263 (16)	0.4012 (7)	0.099 (8)
H368	0.520371	0.500634	0.420036	0.119*
C12A	0.4641 (3)	0.9869 (12)	0.2877 (5)	0.070 (7)	0.7152
C333	0.3307 (5)	0.863 (2)	0.5082 (8)	0.134 (13)
H333	0.323997	0.824845	0.492567	0.160*
C336	0.3507 (4)	0.953 (2)	0.5541 (7)	0.123 (12)
H336	0.357678	0.982238	0.571749	0.147*
C400	0.6645 (4)	1.1177 (19)	0.6672 (7)	0.115 (8)
H400	0.657806	1.152122	0.650471	0.138*
C331	0.2841 (5)	1.1646 (19)	0.5612 (8)	0.130 (13)
H331	0.295937	1.149735	0.568098	0.156*
C11A	0.4658 (3)	1.0791 (12)	0.2935 (6)	0.082 (8)	0.7152
H11A	0.463138	1.103631	0.313047	0.098*	0.7152
C5A	0.4769 (3)	0.7900 (11)	0.2682 (6)	0.069 (6)	0.7152
C332	0.3488 (4)	0.853 (2)	0.5149 (9)	0.131 (13)
H332	0.354116	0.814275	0.501568	0.158*
C323	0.2596 (5)	0.750 (2)	0.4278 (8)	0.144 (15)
H323	0.263818	0.718096	0.411056	0.173*
C14A	0.4847 (4)	1.025 (2)	0.1870 (9)	0.096 (11)	0.7152
H14A	0.488086	0.988642	0.169508	0.144*	0.7152
H14B	0.494940	1.055059	0.198964	0.144*	0.7152
H14C	0.476105	1.069408	0.177639	0.144*	0.7152
C7A	0.4680 (3)	0.9509 (12)	0.2588 (4)	0.063 (6)	0.7152
C9A	0.4755 (4)	1.0998 (13)	0.2419 (6)	0.090 (9)	0.7152
H9A	0.479653	1.137551	0.226564	0.108*	0.7152
C8A	0.4736 (3)	1.0081 (11)	0.2362 (5)	0.075 (7)	0.7152
C322	0.2712 (4)	0.797 (2)	0.4499 (7)	0.126 (12)
H322	0.283335	0.792848	0.449971	0.151*
C13A	0.4914 (3)	0.8187 (16)	0.2941 (7)	0.085 (9)	0.7152
H13A	0.496034	0.876314	0.287771	0.101*	0.7152
H13B	0.486796	0.828382	0.314608	0.101*	0.7152
I416	0.6000 (2)	1.4860 (10)	0.2624 (3)	0.190 (12)	0.29 (3)
Zn48	0.5769 (3)	1.3673 (13)	0.2481 (4)	0.0678 (16)	0.29 (3)
I415	0.5465 (2)	1.3879 (12)	0.2186 (5)	0.111 (6)	0.29 (3)
I412	0.41026 (16)	0.9925 (6)	0.23515 (18)	0.106 (3)	0.4453
Zn46	0.39479 (18)	0.8436 (9)	0.2373 (4)	0.092 (6)	0.4453
I411	0.36345 (14)	0.8309 (9)	0.2439 (3)	0.118 (4)	0.4453
I418	0.5811 (2)	1.4837 (6)	0.5569 (3)	0.259 (8)	0.41
Zn49	0.56332 (17)	1.3435 (7)	0.5569 (2)	0.134 (6)	0.41
I417	0.53254 (15)	1.3401 (10)	0.56689 (19)	0.213 (7)	0.41
I406	0.2413 (2)	0.5158 (7)	0.3955 (2)	0.135 (6)	0.3928
Zn43	0.2263 (2)	0.6669 (7)	0.3957 (2)	0.108 (9)	0.3928
I405	0.19570 (18)	0.6915 (10)	0.4045 (5)	0.127 (6)	0.3928
I410	0.43295 (8)	−0.0003 (4)	0.43301 (19)	0.092 (2)	0.4838
Zn45	0.40993 (14)	0.1222 (5)	0.42375 (15)	0.091 (7)	0.4838
I409	0.37828 (7)	0.1063 (6)	0.39911 (18)	0.081 (2)	0.4838
I404	0.2289 (2)	1.4782 (9)	0.2650 (8)	0.204 (8)	0.390 (18)
Zn42	0.2175 (3)	1.3994 (8)	0.2116 (6)	0.143 (9)	0.390 (18)
I403	0.22904 (17)	1.4298 (10)	0.1595 (7)	0.178 (6)	0.390 (18)
I401	0.2273 (4)	0.5806 (12)	0.0612 (3)	0.257 (16)	0.251 (3)
Zn41	0.2557 (3)	0.6315 (14)	0.0937 (5)	0.133 (16)	0.251 (3)
I402	0.2819 (3)	0.5394 (9)	0.1174 (6)	0.251 (15)	0.251 (3)
I512	0.3957 (4)	0.011 (2)	0.7309 (8)	0.080*	0.0542
Zn56	0.3813 (9)	0.160 (5)	0.7319 (17)	0.080*	0.0542
I511	0.3509 (5)	0.193 (2)	0.7407 (7)	0.080*	0.0542
I407	0.39429 (17)	0.9036 (11)	0.4941 (6)	0.198 (10)	0.284 (16)
I408	0.3962 (3)	0.9666 (10)	0.5992 (7)	0.198 (9)	0.284 (16)
Zn44	0.38434 (19)	0.8786 (9)	0.5474 (5)	0.0795 (12)	0.284 (16)
I502	0.2915 (5)	0.568 (3)	0.1415 (9)	0.080*	0.049 (3)
I501	0.2438 (5)	0.532 (2)	0.0725 (9)	0.080*	0.049 (3)
Zn51	0.2666 (11)	0.626 (7)	0.105 (2)	0.080*	0.049 (3)
I20	0.2274 (8)	0.509 (4)	0.3957 (16)	0.080*	0.0296
Zn26	0.2137 (17)	0.645 (8)	0.398 (3)	0.080*	0.0296
I36	0.1810 (8)	0.695 (4)	0.4046 (13)	0.080*	0.0296
I509	0.3890 (6)	0.113 (3)	0.3929 (10)	0.080*	0.0457
I510	0.4447 (5)	0.027 (2)	0.4492 (10)	0.080*	0.0457
Zn55	0.4217 (11)	0.122 (5)	0.417 (2)	0.080*	0.0457
C10A	0.4714 (4)	1.1345 (15)	0.2706 (6)	0.091 (9)	0.7152
H10A	0.472378	1.196925	0.274570	0.109*	0.7152
I413	0.5613 (2)	0.5230 (8)	0.4297 (5)	0.300 (14)	0.3159
Zn47	0.5474 (2)	0.5997 (9)	0.3777 (4)	0.182 (13)	0.3159
I414	0.5596 (2)	0.5667 (11)	0.3265 (5)	0.378 (17)	0.3159
I513	0.5591 (4)	0.549 (2)	0.4608 (8)	0.080*	0.0618
I514	0.5578 (9)	0.544 (4)	0.3432 (16)	0.080*	0.0618
Zn57	0.5482 (15)	0.589 (7)	0.3990 (10)	0.080*	0.0618
I601	0.2040 (6)	0.589 (3)	0.0627 (11)	0.080*	0.036 (2)
C15A	0.4536 (5)	0.964 (3)	0.3374 (9)	0.109 (13)	0.7152
H15A	0.443044	0.999719	0.331421	0.163*	0.7152
H15B	0.462959	1.002087	0.348633	0.163*	0.7152
H15C	0.451400	0.915399	0.351898	0.163*	0.7152
I602	0.2590 (7)	0.510 (3)	0.1003 (12)	0.080*	0.036 (2)
Zn61	0.2356 (14)	0.632 (6)	0.088 (2)	0.080*	0.036 (2)
C808	0.3134 (7)	0.150 (4)	0.7185 (10)	0.079 (14)	0.2617
H80A	0.324058	0.176578	0.731281	0.094*	0.2617
H80B	0.305373	0.135781	0.733704	0.094*	0.2617
C807	0.3048 (8)	0.219 (3)	0.6935 (14)	0.085 (14)	0.2617
H80C	0.301111	0.271646	0.705072	0.102*	0.2617
H80D	0.313395	0.239918	0.680110	0.102*	0.2617
C812	0.2890 (7)	0.179 (4)	0.6711 (14)	0.094 (15)	0.2617
H81A	0.279805	0.166542	0.684161	0.113*	0.2617
H81B	0.284394	0.223752	0.654298	0.113*	0.2617
C811	0.2935 (8)	0.093 (4)	0.6544 (11)	0.099 (16)	0.2617
H81C	0.301200	0.107522	0.638585	0.119*	0.2617
H81D	0.282713	0.066548	0.642309	0.119*	0.2617
C810	0.3025 (8)	0.025 (3)	0.6791 (14)	0.090 (15)	0.2617
H81E	0.294071	0.001625	0.692263	0.108*	0.2617
H81F	0.306504	−0.026486	0.667123	0.108*	0.2617
C809	0.3181 (6)	0.064 (4)	0.7018 (12)	0.075 (14)	0.2617
H80E	0.327463	0.077761	0.689118	0.090*	0.2617
H80F	0.322673	0.019964	0.718676	0.090*	0.2617
C806	0.4735 (6)	0.690 (3)	0.6187 (13)	0.119 (17)	0.3484
H80G	0.460707	0.689747	0.612221	0.143*	0.3484
H80H	0.477477	0.627020	0.620748	0.143*	0.3484
C805	0.4785 (6)	0.737 (4)	0.6517 (12)	0.125 (17)	0.3484
H80I	0.473638	0.703854	0.668576	0.150*	0.3484
H80J	0.473285	0.797978	0.650230	0.150*	0.3484
C804	0.4983 (7)	0.745 (4)	0.6617 (11)	0.132 (18)	0.3484
H80K	0.501027	0.778700	0.682383	0.158*	0.3484
H80L	0.503374	0.684599	0.665341	0.158*	0.3484
C803	0.5064 (6)	0.793 (3)	0.6352 (14)	0.126 (18)	0.3484
H80M	0.519156	0.795182	0.641688	0.152*	0.3484
H80N	0.501994	0.854981	0.632668	0.152*	0.3484
C802	0.5017 (6)	0.743 (4)	0.6026 (12)	0.122 (17)	0.3484
H80O	0.506649	0.681898	0.604886	0.147*	0.3484
H80P	0.506780	0.774441	0.585608	0.147*	0.3484
C801	0.4818 (6)	0.737 (3)	0.5923 (11)	0.116 (17)	0.3484
H80Q	0.476939	0.798011	0.588726	0.139*	0.3484
H80R	0.479027	0.703759	0.571583	0.139*	0.3484

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
I308	0.092 (2)	0.0401 (14)	0.080 (2)	−0.0046 (12)	0.0118 (12)	−0.0104 (10)
I312	0.110 (3)	0.0303 (15)	0.038 (2)	0.0019 (15)	0.014 (2)	−0.0097 (14)
I315	0.137 (4)	0.069 (2)	0.098 (3)	0.046 (3)	0.071 (3)	0.0508 (18)
I316	0.162 (4)	0.0307 (15)	0.078 (2)	−0.0247 (13)	0.0463 (17)	−0.0122 (12)
I307	0.154 (4)	0.0411 (14)	0.076 (2)	−0.0005 (14)	0.0359 (15)	0.0062 (11)
I309	0.273 (11)	0.060 (3)	0.039 (3)	−0.039 (4)	0.037 (3)	−0.017 (2)
I310	0.339 (13)	0.045 (4)	0.047 (3)	0.027 (4)	0.039 (4)	0.016 (2)
I314	0.116 (3)	0.0234 (9)	0.105 (2)	0.0120 (11)	0.0432 (17)	0.0078 (12)
I311	0.111 (5)	0.084 (3)	0.053 (2)	0.009 (3)	0.017 (3)	−0.021 (2)
I313	0.112 (2)	0.0364 (12)	0.0626 (13)	−0.0042 (11)	−0.0063 (14)	0.0243 (10)
I306	0.138 (3)	0.056 (3)	0.101 (4)	0.005 (2)	0.034 (2)	0.014 (2)
I318	0.219 (4)	0.0294 (17)	0.047 (2)	−0.0094 (18)	0.023 (2)	−0.0009 (13)
I304	0.079 (2)	0.0459 (14)	0.098 (3)	−0.0028 (12)	0.0106 (17)	−0.0099 (14)
I303	0.138 (4)	0.061 (2)	0.087 (3)	0.013 (2)	0.0445 (18)	0.0176 (14)
I317	0.088 (2)	0.139 (5)	0.090 (4)	0.034 (3)	0.008 (2)	−0.038 (3)
I305	0.086 (3)	0.111 (5)	0.077 (3)	−0.025 (2)	0.0146 (18)	0.017 (3)
I301	0.135 (3)	0.0827 (18)	0.0671 (17)	−0.0265 (17)	0.0272 (15)	−0.0252 (13)
I302	0.175 (4)	0.0522 (15)	0.097 (2)	0.0232 (18)	0.056 (2)	0.0197 (13)
Zn38	0.141 (3)	0.028 (3)	0.0427 (15)	0.017 (2)	0.0404 (18)	0.0030 (17)
Zn39	0.110 (5)	0.038 (4)	0.046 (5)	0.020 (3)	0.009 (4)	0.007 (3)
Zn36	0.083 (6)	0.033 (4)	0.055 (5)	0.008 (3)	0.017 (4)	−0.007 (3)
Zn35	0.102 (8)	0.026 (6)	0.083 (9)	−0.001 (5)	0.021 (6)	0.002 (5)
Zn33	0.071 (4)	0.065 (6)	0.058 (6)	−0.014 (3)	0.014 (3)	−0.009 (4)
Zn34	0.104 (2)	0.0375 (12)	0.096 (3)	−0.0021 (13)	0.014 (2)	−0.0052 (16)
Zn37	0.093 (4)	0.0206 (19)	0.053 (3)	−0.0037 (19)	0.002 (3)	0.014 (2)
Zn32	0.083 (5)	0.038 (3)	0.068 (3)	0.002 (3)	0.019 (3)	0.003 (2)
Zn31	0.128 (5)	0.040 (3)	0.048 (2)	−0.002 (3)	0.033 (3)	0.0022 (18)
N332	0.100 (13)	0.039 (7)	0.045 (8)	0.003 (7)	0.016 (8)	0.007 (6)
N321	0.151 (17)	0.032 (7)	0.029 (6)	0.000 (8)	0.029 (8)	−0.007 (5)
N315	0.171 (18)	0.030 (6)	0.018 (6)	−0.005 (8)	0.040 (8)	−0.007 (5)
N327	0.129 (14)	0.025 (6)	0.019 (5)	0.008 (7)	0.011 (7)	0.002 (4)
N328	0.118 (14)	0.024 (6)	0.033 (6)	0.007 (7)	0.012 (7)	0.003 (5)
N336	0.100 (14)	0.040 (8)	0.064 (10)	−0.004 (8)	0.030 (9)	0.002 (7)
N326	0.124 (14)	0.028 (6)	0.025 (6)	−0.005 (7)	0.026 (7)	0.013 (5)
N320	0.096 (14)	0.040 (8)	0.078 (11)	−0.003 (8)	0.023 (10)	−0.010 (7)
N302	0.110 (13)	0.032 (6)	0.035 (7)	0.004 (7)	0.007 (7)	−0.008 (5)
N303	0.097 (12)	0.037 (7)	0.037 (7)	0.006 (7)	0.017 (7)	0.001 (5)
N319	0.097 (14)	0.044 (8)	0.067 (10)	−0.004 (8)	0.021 (10)	0.006 (7)
C398	0.098 (15)	0.023 (7)	0.031 (7)	0.003 (7)	0.013 (8)	0.011 (5)
N331	0.133 (17)	0.039 (8)	0.040 (8)	0.014 (9)	0.017 (9)	0.001 (6)
N334	0.101 (13)	0.043 (7)	0.030 (6)	0.003 (7)	0.018 (7)	0.003 (5)
N329	0.160 (18)	0.022 (6)	0.042 (8)	0.013 (8)	0.031 (9)	0.009 (5)
N330	0.147 (17)	0.030 (7)	0.040 (8)	0.011 (8)	0.004 (9)	−0.002 (6)
N325	0.136 (17)	0.039 (8)	0.053 (9)	0.000 (9)	0.007 (9)	−0.002 (7)
N313	0.090 (13)	0.054 (9)	0.079 (12)	−0.002 (8)	0.017 (10)	−0.008 (8)
N309	0.136 (18)	0.058 (9)	0.050 (9)	−0.005 (10)	0.030 (10)	−0.009 (7)
N316	0.161 (19)	0.040 (7)	0.043 (8)	−0.027 (9)	0.042 (10)	−0.018 (6)
N305	0.077 (12)	0.047 (8)	0.088 (12)	0.001 (8)	0.014 (9)	−0.003 (8)
C396	0.071 (13)	0.045 (9)	0.043 (9)	−0.009 (8)	0.009 (8)	0.005 (7)
N333	0.108 (15)	0.045 (8)	0.052 (9)	−0.006 (8)	0.013 (9)	0.016 (7)
N322	0.130 (17)	0.045 (8)	0.050 (9)	−0.012 (9)	0.015 (10)	−0.010 (7)
N304	0.093 (13)	0.038 (7)	0.072 (10)	−0.001 (7)	0.018 (9)	−0.023 (7)
N301	0.18 (2)	0.030 (7)	0.055 (9)	−0.002 (9)	0.058 (11)	0.006 (6)
N314	0.139 (18)	0.040 (8)	0.063 (10)	−0.013 (9)	0.021 (10)	−0.016 (7)
N323	0.117 (17)	0.045 (9)	0.088 (13)	0.003 (10)	0.022 (12)	0.016 (8)
C363	0.101 (17)	0.031 (8)	0.054 (10)	−0.007 (9)	0.011 (10)	−0.004 (7)
N307	0.109 (15)	0.055 (9)	0.049 (9)	−0.013 (9)	0.014 (9)	−0.005 (7)
N312	0.141 (19)	0.044 (9)	0.086 (13)	−0.001 (10)	0.013 (12)	−0.021 (9)
C378	0.116 (16)	0.035 (8)	0.027 (7)	0.005 (8)	0.015 (8)	−0.007 (6)
N308	0.121 (17)	0.060 (10)	0.054 (9)	−0.007 (10)	0.031 (10)	−0.010 (8)
C357	0.107 (19)	0.038 (9)	0.078 (14)	0.001 (10)	0.028 (13)	0.005 (9)
N318	0.18 (2)	0.033 (7)	0.048 (9)	−0.008 (9)	0.046 (11)	−0.007 (6)
N311	0.15 (2)	0.064 (11)	0.063 (11)	−0.007 (12)	0.053 (13)	0.000 (9)
C406	0.102 (16)	0.045 (9)	0.024 (7)	0.005 (9)	0.014 (8)	0.012 (6)
C339	0.115 (17)	0.025 (7)	0.051 (10)	−0.003 (8)	0.024 (10)	−0.001 (7)
C405	0.081 (15)	0.042 (9)	0.074 (12)	0.004 (9)	0.009 (11)	0.010 (8)
C360	0.111 (18)	0.042 (9)	0.043 (9)	0.020 (10)	0.011 (10)	−0.003 (7)
C344	0.103 (16)	0.033 (8)	0.061 (11)	−0.021 (9)	0.026 (10)	−0.013 (7)
N306	0.127 (16)	0.046 (8)	0.048 (8)	−0.013 (9)	0.011 (9)	0.000 (7)
C306	0.105 (15)	0.022 (7)	0.051 (9)	−0.006 (8)	0.020 (9)	0.010 (6)
C385	0.20 (3)	0.049 (10)	0.018 (7)	−0.011 (12)	0.032 (11)	−0.016 (7)
N317	0.137 (17)	0.048 (9)	0.053 (9)	−0.013 (9)	0.021 (10)	−0.017 (7)
C390	0.125 (19)	0.046 (9)	0.039 (9)	0.006 (10)	0.015 (10)	−0.002 (7)
C361	0.110 (18)	0.027 (8)	0.056 (10)	−0.008 (9)	0.015 (10)	−0.006 (7)
N310	0.120 (17)	0.036 (7)	0.073 (11)	−0.001 (8)	0.032 (11)	−0.009 (7)
N335	0.105 (11)	0.047 (8)	0.103 (12)	−0.009 (8)	0.012 (9)	0.013 (7)
C342	0.124 (19)	0.035 (8)	0.060 (11)	−0.002 (9)	0.027 (11)	−0.005 (8)
C375	0.105 (15)	0.029 (7)	0.036 (8)	0.002 (8)	0.004 (8)	0.006 (6)
C404	0.125 (18)	0.034 (8)	0.039 (9)	−0.007 (9)	0.024 (10)	−0.011 (7)
C303	0.116 (17)	0.032 (8)	0.036 (8)	−0.011 (8)	0.014 (9)	−0.005 (6)
C308	0.102 (16)	0.047 (9)	0.048 (10)	−0.009 (9)	0.015 (10)	0.001 (7)
C324	0.110 (18)	0.066 (12)	0.034 (9)	0.011 (11)	0.025 (10)	−0.008 (8)
C388	0.126 (18)	0.022 (7)	0.039 (8)	0.003 (8)	0.009 (9)	0.000 (6)
N324	0.105 (15)	0.029 (7)	0.088 (12)	0.015 (8)	−0.003 (10)	−0.004 (8)
C325	0.105 (18)	0.045 (9)	0.052 (10)	−0.010 (10)	0.025 (11)	−0.011 (8)
C395	0.119 (19)	0.055 (11)	0.053 (11)	0.020 (11)	0.024 (11)	0.008 (9)
C384	0.15 (2)	0.042 (9)	0.050 (10)	−0.009 (11)	0.034 (12)	0.000 (8)
C307	0.129 (19)	0.038 (8)	0.036 (8)	−0.007 (9)	0.017 (10)	0.014 (7)
C347	0.19 (3)	0.045 (10)	0.030 (8)	−0.022 (12)	0.043 (12)	−0.014 (7)
C394	0.13 (2)	0.038 (9)	0.032 (8)	0.006 (10)	0.016 (10)	0.010 (7)
C381	0.104 (15)	0.022 (7)	0.055 (10)	0.003 (8)	0.022 (10)	0.013 (7)
C373	0.14 (2)	0.032 (8)	0.039 (9)	−0.014 (10)	0.020 (10)	−0.018 (7)
C316	0.113 (18)	0.034 (8)	0.058 (11)	−0.010 (9)	0.010 (10)	−0.010 (7)
C349	0.13 (2)	0.033 (8)	0.062 (12)	0.000 (10)	0.032 (12)	−0.001 (8)
C304	0.13 (2)	0.042 (10)	0.084 (15)	0.011 (11)	0.035 (14)	0.011 (10)
C340	0.14 (2)	0.029 (8)	0.084 (15)	−0.004 (10)	0.026 (14)	−0.003 (9)
C348	0.12 (2)	0.048 (10)	0.062 (12)	−0.002 (11)	0.027 (12)	0.004 (9)
C352	0.16 (2)	0.036 (8)	0.032 (8)	−0.014 (10)	0.017 (10)	−0.023 (7)
C355	0.125 (19)	0.040 (9)	0.060 (11)	−0.002 (10)	0.022 (11)	0.020 (8)
C393	0.104 (17)	0.029 (8)	0.049 (10)	−0.007 (9)	0.010 (10)	0.007 (7)
C365	0.18 (3)	0.049 (10)	0.029 (8)	−0.002 (12)	0.009 (11)	0.020 (7)
C380	0.118 (17)	0.021 (7)	0.042 (9)	0.002 (8)	0.012 (9)	−0.001 (6)
C309	0.113 (17)	0.039 (9)	0.050 (10)	0.004 (9)	0.005 (10)	−0.014 (7)
C317	0.14 (2)	0.041 (9)	0.047 (10)	0.014 (11)	0.023 (11)	−0.002 (8)
O3A	0.094 (15)	0.056 (10)	0.089 (13)	0.005 (10)	0.018 (11)	−0.013 (9)
C345	0.17 (2)	0.039 (9)	0.029 (8)	−0.024 (10)	0.042 (11)	−0.013 (7)
C321	0.100 (17)	0.048 (10)	0.056 (11)	0.006 (10)	0.025 (11)	−0.004 (8)
C356	0.13 (2)	0.058 (11)	0.029 (8)	0.001 (12)	0.014 (10)	0.011 (7)
C379	0.116 (17)	0.031 (8)	0.046 (9)	0.014 (9)	0.025 (10)	0.006 (7)
C327	0.15 (3)	0.057 (12)	0.070 (14)	0.005 (14)	0.044 (15)	−0.014 (10)
C305	0.12 (2)	0.047 (10)	0.060 (11)	0.008 (11)	0.031 (12)	0.008 (8)
C354	0.14 (2)	0.049 (10)	0.031 (8)	0.000 (11)	0.026 (10)	−0.002 (7)
C376	0.138 (19)	0.031 (8)	0.032 (8)	−0.009 (9)	0.004 (9)	−0.004 (6)
C328	0.15 (3)	0.056 (11)	0.036 (9)	0.013 (13)	0.021 (12)	−0.005 (8)
O1A	0.092 (15)	0.061 (11)	0.081 (13)	0.019 (10)	0.029 (11)	0.035 (9)
C302	0.22 (3)	0.032 (8)	0.028 (8)	0.006 (12)	0.043 (12)	0.004 (6)
C341	0.19 (3)	0.028 (8)	0.055 (11)	−0.010 (12)	0.012 (14)	0.004 (8)
O2A	0.126 (18)	0.048 (10)	0.086 (13)	−0.011 (10)	0.007 (12)	0.018 (9)
C366	0.15 (3)	0.037 (10)	0.076 (14)	0.002 (12)	0.037 (15)	0.018 (9)
C370	0.085 (16)	0.051 (10)	0.083 (14)	−0.001 (10)	0.023 (12)	−0.003 (10)
C362	0.13 (2)	0.052 (11)	0.055 (11)	0.004 (12)	0.028 (12)	0.007 (9)
C314	0.16 (2)	0.057 (11)	0.044 (10)	−0.007 (13)	0.029 (12)	−0.009 (9)
C326	0.099 (18)	0.075 (13)	0.051 (10)	−0.005 (12)	0.019 (11)	−0.016 (10)
C320	0.098 (18)	0.071 (13)	0.062 (12)	0.009 (12)	0.009 (11)	−0.028 (10)
C319	0.091 (17)	0.065 (12)	0.104 (17)	−0.009 (11)	0.017 (13)	−0.047 (12)
C334	0.11 (2)	0.061 (12)	0.076 (14)	0.000 (12)	0.015 (13)	−0.020 (10)
C399	0.099 (12)	0.051 (9)	0.066 (10)	−0.005 (9)	0.009 (9)	0.012 (7)
C346	0.17 (3)	0.044 (10)	0.058 (12)	−0.030 (12)	0.050 (14)	−0.014 (8)
C374	0.13 (2)	0.034 (8)	0.049 (10)	0.003 (10)	0.019 (11)	−0.001 (7)
C367	0.090 (16)	0.048 (10)	0.099 (16)	−0.001 (10)	0.038 (13)	0.017 (10)
C377	0.14 (2)	0.032 (9)	0.071 (13)	−0.004 (10)	−0.010 (13)	0.002 (8)
C337	0.110 (19)	0.042 (10)	0.087 (15)	−0.012 (10)	0.023 (13)	−0.021 (10)
C397	0.114 (17)	0.053 (10)	0.025 (7)	−0.008 (10)	0.010 (8)	0.000 (7)
C389	0.15 (2)	0.049 (10)	0.029 (8)	0.014 (11)	0.012 (10)	0.003 (7)
C343	0.14 (2)	0.036 (9)	0.049 (10)	−0.024 (10)	0.036 (11)	−0.021 (7)
C312	0.111 (19)	0.043 (10)	0.090 (16)	0.002 (10)	0.017 (13)	−0.005 (10)
C351	0.28 (4)	0.013 (7)	0.051 (11)	−0.006 (12)	0.054 (16)	−0.001 (7)
C383	0.17 (3)	0.044 (10)	0.057 (12)	0.004 (12)	0.033 (14)	0.004 (9)
C353	0.18 (3)	0.033 (9)	0.063 (12)	−0.016 (12)	0.038 (14)	−0.004 (8)
C364	0.13 (2)	0.055 (11)	0.033 (9)	−0.006 (12)	−0.001 (10)	0.008 (8)
C315	0.14 (2)	0.047 (10)	0.062 (12)	0.009 (11)	0.015 (13)	−0.010 (9)
C311	0.20 (3)	0.038 (10)	0.069 (14)	0.007 (13)	0.022 (16)	0.009 (9)
C318	0.17 (3)	0.042 (10)	0.069 (13)	−0.014 (12)	0.046 (15)	−0.014 (9)
C3A	0.094 (17)	0.035 (10)	0.054 (12)	−0.001 (11)	0.025 (12)	−0.006 (9)
C301	0.28 (4)	0.035 (10)	0.047 (11)	0.009 (15)	0.046 (17)	0.010 (8)
C338	0.20 (3)	0.034 (9)	0.053 (11)	−0.006 (12)	0.047 (15)	−0.011 (8)
C382	0.15 (2)	0.028 (8)	0.073 (13)	0.009 (10)	0.037 (14)	0.005 (8)
C310	0.17 (3)	0.035 (9)	0.070 (13)	0.016 (12)	0.036 (15)	−0.002 (9)
C408	0.14 (2)	0.052 (11)	0.065 (13)	0.010 (13)	0.025 (14)	0.036 (10)
C350	0.29 (4)	0.046 (11)	0.029 (9)	−0.013 (16)	0.041 (15)	−0.012 (8)
C407	0.106 (18)	0.076 (13)	0.051 (11)	0.004 (12)	0.012 (11)	0.021 (10)
C387	0.18 (3)	0.032 (8)	0.040 (9)	−0.002 (11)	0.037 (12)	0.003 (7)
C329	0.18 (3)	0.050 (11)	0.055 (12)	0.016 (14)	0.037 (15)	0.007 (9)
C386	0.20 (3)	0.040 (9)	0.043 (10)	0.005 (12)	0.055 (14)	0.005 (8)
C372	0.16 (3)	0.053 (13)	0.11 (2)	−0.004 (15)	0.03 (2)	0.012 (13)
C2A	0.11 (2)	0.046 (12)	0.068 (15)	−0.014 (13)	0.034 (14)	−0.004 (11)
C369	0.11 (2)	0.066 (14)	0.13 (2)	0.008 (14)	0.013 (18)	0.043 (15)
C4A	0.101 (16)	0.034 (10)	0.043 (11)	0.004 (10)	0.025 (11)	0.005 (8)
C313	0.11 (2)	0.054 (11)	0.076 (14)	0.002 (11)	0.002 (13)	0.001 (10)
C403	0.097 (11)	0.080 (13)	0.115 (15)	−0.016 (11)	−0.007 (11)	0.050 (11)
C391	0.15 (3)	0.11 (2)	0.11 (2)	0.01 (2)	0.02 (2)	0.070 (18)
C359	0.17 (3)	0.053 (12)	0.088 (17)	0.004 (15)	0.035 (19)	0.029 (11)
C392	0.17 (3)	0.076 (15)	0.082 (16)	0.013 (16)	0.036 (17)	0.050 (13)
C358	0.11 (2)	0.057 (12)	0.12 (2)	−0.001 (12)	0.018 (16)	0.026 (13)
C335	0.13 (3)	0.12 (2)	0.12 (2)	−0.004 (19)	−0.01 (2)	−0.090 (19)
C6A	0.14 (2)	0.052 (13)	0.064 (15)	0.012 (14)	0.050 (15)	−0.004 (12)
C1A	0.13 (2)	0.050 (13)	0.062 (14)	−0.016 (14)	0.049 (15)	−0.017 (11)
C330	0.14 (3)	0.084 (19)	0.17 (3)	−0.019 (19)	0.06 (3)	−0.07 (2)
C402	0.094 (11)	0.103 (15)	0.144 (18)	−0.018 (12)	−0.005 (12)	0.063 (13)
C401	0.107 (12)	0.111 (16)	0.141 (18)	−0.023 (13)	0.001 (13)	0.062 (13)
C371	0.13 (3)	0.100 (19)	0.071 (15)	−0.012 (17)	0.023 (16)	0.025 (13)
C368	0.13 (3)	0.064 (14)	0.11 (2)	−0.003 (14)	0.018 (17)	0.011 (13)
C12A	0.084 (16)	0.048 (12)	0.077 (15)	0.012 (11)	0.004 (13)	−0.015 (11)
C333	0.13 (3)	0.10 (2)	0.16 (3)	−0.005 (19)	0.01 (2)	−0.10 (2)
C336	0.10 (2)	0.14 (3)	0.12 (2)	0.027 (19)	−0.016 (18)	−0.07 (2)
C400	0.110 (12)	0.115 (16)	0.112 (16)	−0.028 (13)	−0.002 (12)	0.060 (13)
C331	0.15 (3)	0.100 (19)	0.16 (3)	−0.026 (18)	0.08 (2)	−0.09 (2)
C11A	0.11 (2)	0.038 (12)	0.088 (17)	0.022 (13)	−0.010 (15)	−0.028 (12)
C5A	0.099 (17)	0.038 (11)	0.076 (14)	0.010 (11)	0.033 (13)	0.005 (10)
C332	0.10 (2)	0.10 (2)	0.19 (3)	0.027 (17)	0.01 (2)	−0.08 (2)
C323	0.12 (3)	0.18 (3)	0.14 (3)	−0.04 (2)	0.04 (2)	−0.12 (3)
C14A	0.08 (2)	0.068 (18)	0.14 (3)	−0.009 (15)	0.02 (2)	0.057 (19)
C7A	0.104 (17)	0.031 (10)	0.056 (12)	−0.004 (10)	0.014 (12)	0.007 (9)
C9A	0.11 (2)	0.052 (14)	0.101 (19)	−0.015 (14)	−0.015 (17)	0.042 (14)
C8A	0.124 (19)	0.028 (10)	0.071 (14)	−0.012 (11)	0.009 (14)	0.013 (10)
C322	0.13 (2)	0.14 (2)	0.11 (2)	−0.046 (19)	0.044 (18)	−0.11 (2)
C13A	0.10 (2)	0.048 (13)	0.095 (19)	0.021 (14)	−0.001 (17)	−0.002 (13)
I416	0.51 (4)	0.030 (4)	0.030 (4)	−0.011 (6)	0.055 (6)	−0.011 (3)
Zn48	0.141 (3)	0.028 (3)	0.0427 (15)	0.017 (2)	0.0404 (18)	0.0030 (17)
I415	0.121 (8)	0.088 (7)	0.124 (11)	−0.015 (7)	0.018 (8)	0.047 (7)
I412	0.231 (9)	0.037 (2)	0.046 (4)	−0.009 (3)	0.010 (4)	−0.009 (2)
Zn46	0.197 (15)	0.034 (5)	0.047 (7)	0.015 (6)	0.027 (8)	0.017 (5)
I411	0.109 (7)	0.119 (7)	0.131 (7)	0.047 (5)	0.031 (5)	0.020 (4)
I418	0.65 (2)	0.034 (3)	0.063 (5)	−0.038 (6)	−0.020 (7)	−0.004 (3)
Zn49	0.310 (15)	0.055 (8)	0.022 (6)	0.053 (8)	−0.013 (8)	−0.028 (5)
I417	0.337 (12)	0.245 (13)	0.039 (4)	0.164 (9)	−0.024 (5)	−0.058 (5)
I406	0.320 (19)	0.043 (3)	0.049 (3)	−0.010 (7)	0.054 (7)	0.007 (2)
Zn43	0.26 (2)	0.042 (7)	0.024 (6)	−0.029 (8)	0.026 (8)	0.007 (5)
I405	0.166 (10)	0.121 (10)	0.096 (5)	−0.052 (7)	0.029 (6)	0.011 (6)
I410	0.111 (3)	0.037 (3)	0.135 (6)	0.005 (2)	0.042 (3)	0.008 (3)
Zn45	0.228 (19)	0.038 (7)	0.017 (4)	−0.020 (7)	0.047 (6)	−0.012 (4)
I409	0.091 (3)	0.067 (3)	0.091 (4)	−0.022 (2)	0.032 (3)	−0.035 (2)
I404	0.158 (9)	0.073 (5)	0.33 (2)	0.039 (5)	−0.096 (10)	−0.103 (9)
Zn42	0.083 (9)	0.040 (6)	0.30 (3)	0.012 (5)	0.008 (15)	−0.031 (10)
I403	0.113 (6)	0.069 (5)	0.359 (19)	−0.006 (4)	0.058 (11)	0.069 (9)
I401	0.56 (4)	0.167 (16)	0.067 (8)	−0.24 (2)	0.118 (16)	−0.066 (9)
Zn41	0.26 (4)	0.033 (8)	0.15 (3)	−0.03 (2)	0.15 (3)	−0.003 (16)
I402	0.40 (4)	0.079 (10)	0.36 (3)	0.107 (15)	0.30 (3)	0.129 (14)
I407	0.076 (7)	0.090 (8)	0.43 (3)	0.003 (5)	0.048 (10)	0.086 (11)
I408	0.147 (12)	0.046 (5)	0.37 (2)	0.016 (6)	−0.046 (14)	−0.071 (10)
Zn44	0.104 (2)	0.0375 (12)	0.096 (3)	−0.0021 (13)	0.014 (2)	−0.0052 (16)
C10A	0.11 (2)	0.037 (12)	0.11 (2)	0.006 (13)	−0.018 (18)	0.004 (14)
I413	0.251 (17)	0.081 (7)	0.48 (3)	−0.048 (8)	−0.19 (2)	0.110 (14)
Zn47	0.22 (2)	0.045 (8)	0.23 (2)	0.044 (9)	−0.106 (18)	−0.057 (12)
I414	0.183 (13)	0.224 (16)	0.70 (4)	0.021 (12)	0.01 (2)	−0.34 (2)
C15A	0.09 (3)	0.10 (3)	0.14 (3)	−0.02 (2)	0.05 (2)	−0.05 (2)
C808	0.08 (3)	0.11 (3)	0.06 (2)	−0.02 (3)	0.04 (2)	−0.03 (2)
C807	0.08 (3)	0.12 (3)	0.06 (3)	−0.01 (3)	0.05 (2)	−0.01 (2)
C812	0.10 (3)	0.14 (4)	0.06 (3)	−0.03 (3)	0.04 (2)	0.00 (2)
C811	0.09 (3)	0.15 (4)	0.07 (3)	−0.03 (3)	0.02 (2)	−0.01 (2)
C810	0.09 (3)	0.13 (3)	0.06 (3)	−0.04 (3)	0.02 (2)	−0.02 (2)
C809	0.08 (3)	0.11 (3)	0.04 (2)	−0.02 (2)	0.03 (2)	−0.03 (2)
C806	0.11 (3)	0.07 (3)	0.16 (4)	0.03 (2)	−0.04 (3)	−0.06 (2)
C805	0.12 (3)	0.08 (3)	0.16 (4)	0.04 (3)	−0.04 (3)	−0.06 (3)
C804	0.12 (3)	0.10 (3)	0.16 (4)	0.04 (3)	−0.05 (3)	−0.06 (3)
C803	0.12 (3)	0.08 (3)	0.16 (4)	0.04 (2)	−0.04 (3)	−0.06 (3)
C802	0.11 (3)	0.08 (3)	0.16 (4)	0.03 (2)	−0.04 (3)	−0.06 (3)
C801	0.10 (3)	0.06 (3)	0.16 (4)	0.04 (2)	−0.03 (3)	−0.06 (3)

Geometric parameters (Å, º)

I308—Zn34	2.583 (6)	C317—H317	0.9500
I312—Zn36	2.542 (10)	C317—C318	1.35 (3)
I315—Zn38	2.524 (7)	O3A—C12A	1.366 (17)
I316—Zn38	2.544 (6)	O3A—C15A	1.425 (18)
I307—Zn34	2.499 (6)	C345—C346	1.38 (2)
I309—Zn35	2.501 (10)	C345—C343	1.46 (2)
I310—Zn35	2.548 (9)	C321—C320	1.33 (3)
I314—Zn37	2.552 (8)	C321—C322	1.39 (3)
I311—Zn36	2.506 (9)	C356—H356	0.9500
I313—Zn37	2.514 (6)	C327—C328	1.31 (4)
I306—Zn33	2.542 (9)	C327—C331	1.40 (4)
I318—Zn39	2.533 (6)	C305—H305	0.9500
I304—Zn32	2.539 (8)	C354—H354	0.9500
I303—Zn32	2.535 (7)	C354—C353	1.42 (2)
I317—Zn39	2.537 (6)	C376—H376	0.9500
I305—Zn33	2.511 (8)	C376—C377	1.36 (2)
I301—Zn31	2.506 (11)	C328—H328	0.9500
I302—Zn31	2.534 (10)	C328—C329	1.39 (3)
Zn38—N336^i	2.005 (18)	O1A—H1A	0.8400
Zn38—N329	2.080 (14)	O1A—C13A	1.419 (17)
Zn39—N331	2.094 (18)	C302—H302	0.9500
Zn39—N330	2.047 (15)	C302—C301	1.41 (3)
Zn36—N323	2.07 (2)	C341—H341	0.9500
Zn36—N317^ii	2.11 (2)	O2A—C14A	1.423 (17)
Zn35—N319	2.072 (18)	O2A—C8A	1.367 (17)
Zn35—N318	2.086 (16)	C366—H366	0.9500
Zn33—N307	2.073 (18)	C366—C367	1.39 (3)
Zn33—N306	2.057 (16)	C370—C362	1.53 (3)
Zn34—N313	2.115 (18)	C370—C369	1.35 (3)
Zn34—N312	2.02 (2)	C370—C371	1.38 (3)
Zn37—N325	2.087 (15)	C314—H314	0.9500
Zn37—N324	2.07 (2)	C314—C315	1.36 (3)
Zn32—N305	2.089 (17)	C326—C334	1.51 (3)
Zn32—N335^iii	2.07 (2)	C320—H320	0.9500
Zn31—N301	2.123 (16)	C320—C319	1.37 (3)
Zn31—N311^i	2.14 (2)	C319—H319	0.9500
N332—C398	1.36 (2)	C334—C335	1.39 (4)
N332—C396	1.35 (2)	C334—C333	1.45 (3)
N321—C360	1.36 (3)	C399—C397	1.52 (3)
N321—C361	1.36 (2)	C399—C403	1.34 (3)
N315—C342	1.33 (2)	C399—C400	1.37 (3)
N315—C343	1.31 (2)	C346—H346	0.9500
N327—C378	1.336 (19)	C374—H374	0.9500
N327—C379	1.37 (2)	C367—H367	0.9500
N328—C380	1.31 (2)	C377—H377	0.9500
N328—C379	1.35 (2)	C337—H337	0.9500
N336—C404	1.33 (3)	C337—C338	1.39 (3)
N336—C408	1.33 (3)	C389—H389	0.9500
N336—Zn48^iv	2.29 (3)	C312—H312	0.9500
N326—C378	1.332 (18)	C312—C313	1.40 (3)
N326—C380	1.344 (19)	C351—H351	0.9500
N320—C360	1.30 (3)	C351—C350	1.34 (3)
N320—C362	1.32 (2)	C383—H383	0.9500
N302—C306	1.26 (2)	C383—C382	1.36 (3)
N302—C308	1.37 (2)	C353—H353	0.9500
N303—C306	1.352 (19)	C364—H364	0.9500
N303—C307	1.35 (2)	C315—H315	0.9500
N319—C355	1.33 (3)	C311—H311	0.9500
N319—C359	1.28 (3)	C311—C310	1.38 (3)
N319—Zn45	2.053 (18)	C318—H318	0.9500
N319—Zn55	1.65 (8)	C3A—H3A	0.9500
C398—N334	1.31 (2)	C3A—C2A	1.393 (16)
C398—C406	1.48 (2)	C3A—C4A	1.392 (16)
N331—C395	1.30 (2)	C301—H301	0.9500
N331—C391	1.34 (4)	C338—H338	0.9500
N331—Zn49	2.06 (2)	C382—H382	0.9500
N334—C397	1.34 (2)	C310—H310	0.9500
N329—C384	1.36 (2)	C408—H408	0.9500
N329—C383	1.36 (2)	C408—C407	1.38 (3)
N329—Zn48	2.075 (19)	C350—H350	0.9500
N330—C390	1.32 (2)	C407—H407	0.9500
N330—C386	1.35 (3)	C387—H387	0.9500
N330—Zn49	2.055 (16)	C387—C386	1.41 (2)
N325—C373	1.29 (2)	C329—H329	0.9500
N325—C377	1.31 (2)	C386—H386	0.9500
N325—Zn47	2.064 (19)	C372—H372	0.9500
N325—Zn57	2.19 (11)	C372—C371	1.40 (4)
N313—C341	1.32 (2)	C2A—H2A	0.9500
N313—C337	1.31 (3)	C2A—C1A	1.388 (16)
N313—Zn44	2.10 (2)	C369—H369	0.9500
N309—C324	1.35 (2)	C369—C368	1.43 (4)
N309—C325	1.33 (3)	C4A—C5A	1.406 (15)
N316—C344	1.31 (2)	C4A—C7A	1.50 (2)
N316—C343	1.35 (2)	C313—H313	0.9500
N305—C312	1.32 (3)	C403—H403	0.9500
N305—C311	1.30 (3)	C403—C402	1.35 (4)
N305—Zn42	2.098 (19)	C391—H391	0.9500
C396—N333	1.32 (2)	C391—C392	1.38 (4)
C396—C393	1.49 (3)	C359—H359	0.9500
N333—C397	1.32 (2)	C359—C358	1.39 (3)
N322—C361	1.38 (3)	C392—H392	0.9500
N322—C362	1.29 (3)	C358—H358	0.9500
N304—C308	1.33 (2)	C335—H335	0.9500
N304—C307	1.36 (2)	C335—C336	1.32 (4)
N301—C305	1.33 (2)	C6A—H6A	0.9500
N301—C301	1.31 (2)	C6A—C1A	1.393 (16)
N301—Zn41	2.09 (2)	C6A—C5A	1.393 (16)
N301—Zn51	2.35 (10)	C1A—H1AA	0.9500
N301—Zn61	2.09 (10)	C330—H330	0.9500
N314—C344	1.35 (2)	C330—C331	1.41 (3)
N314—C342	1.33 (2)	C330—Zn51^iv	2.59 (11)
N323—C365	1.30 (3)	C402—H402	0.9500
N323—C366	1.33 (3)	C401—H401	0.9500
N323—Zn46	2.07 (2)	C401—C400	1.39 (4)
C363—C361	1.45 (3)	C371—H371	0.9500
C363—C367	1.40 (2)	C368—H368	0.9500
C363—C364	1.33 (3)	C12A—C11A	1.404 (17)
N307—C319	1.30 (3)	C12A—C7A	1.402 (17)
N307—C323	1.33 (3)	C333—H333	0.9500
N307—Zn43	2.09 (2)	C333—C332	1.40 (4)
N307—Zn26	2.84 (13)	C336—H336	0.9500
N312—C336	1.32 (3)	C400—H400	0.9500
N312—C332	1.26 (4)	C331—H331	0.9500
N312—Zn44	2.01 (3)	C11A—H11A	0.9500
C378—C375	1.50 (2)	C11A—C10A	1.388 (18)
N308—C324	1.38 (3)	C5A—C13A	1.49 (2)
N308—C326	1.30 (3)	C332—H332	0.9500
C357—C360	1.45 (3)	C323—H323	0.9500
C357—C356	1.33 (3)	C323—C322	1.37 (4)
C357—C358	1.37 (3)	C14A—H14A	0.9800
N318—C354	1.32 (2)	C14A—H14B	0.9800
N318—C350	1.33 (2)	C14A—H14C	0.9800
N318—Zn45	2.082 (15)	C7A—C8A	1.394 (17)
N311—C329	1.32 (3)	C9A—H9A	0.9500
N311—C330	1.33 (4)	C9A—C8A	1.397 (17)
N311—Zn41^iv	2.08 (3)	C9A—C10A	1.391 (18)
N311—Zn51^iv	2.39 (11)	C322—H322	0.9500
C406—C405	1.34 (3)	C13A—H13A	0.9900
C406—C407	1.41 (3)	C13A—H13B	0.9900
C339—C342	1.49 (2)	I416—Zn48	2.531 (14)
C339—C340	1.35 (3)	Zn48—I415	2.504 (14)
C339—C338	1.39 (2)	I412—Zn46	2.545 (12)
C405—H405	0.9500	Zn46—I411	2.516 (13)
C405—C404	1.37 (2)	I418—Zn49	2.519 (12)
C344—C352	1.53 (2)	Zn49—I417	2.510 (13)
N306—C314	1.30 (2)	I406—Zn43	2.550 (12)
N306—C318	1.37 (3)	Zn43—I405	2.506 (14)
N306—Zn43	2.067 (17)	I410—Zn45	2.553 (10)
N306—Zn26	2.72 (13)	Zn45—I409	2.524 (10)
C306—C303	1.46 (2)	I404—Zn42	2.540 (14)
C385—H385	0.9500	Zn42—I403	2.531 (15)
C385—C384	1.36 (2)	I401—Zn41	2.514 (19)
C385—C381	1.36 (2)	Zn41—I402	2.525 (18)
N317—C347	1.32 (2)	I512—Zn56	2.51 (7)
N317—C348	1.36 (2)	Zn56—I511	2.51 (8)
N317—Zn46^v	1.98 (2)	I407—Zn44	2.500 (15)
N317—Zn56	2.32 (7)	I408—Zn44	2.566 (14)
C390—H390	0.9500	I502—Zn51	2.41 (9)
C390—C389	1.36 (2)	I501—Zn51	2.50 (10)
N310—C325	1.31 (3)	I20—Zn26	2.31 (14)
N310—C326	1.33 (2)	Zn26—I36	2.72 (14)
N335—C402	1.30 (3)	I509—Zn55	2.59 (10)
N335—C401	1.30 (3)	I510—Zn55	2.50 (9)
N335—Zn42^vi	1.98 (3)	C10A—H10A	0.9500
C375—C376	1.37 (2)	I413—Zn47	2.530 (16)
C375—C374	1.39 (2)	Zn47—I414	2.529 (17)
C404—H404	0.9500	I513—Zn57	2.64 (6)
C303—C304	1.38 (2)	I514—Zn57	2.65 (6)
C303—C302	1.37 (2)	I601—Zn61	2.59 (12)
C308—C316	1.49 (2)	C15A—H15A	0.9800
C324—C321	1.44 (3)	C15A—H15B	0.9800
C388—C380	1.49 (2)	C15A—H15C	0.9800
C388—C389	1.40 (3)	I602—Zn61	2.57 (11)
C388—C387	1.34 (2)	C808—H80A	0.9900
N324—C372	1.28 (3)	C808—H80B	0.9900
N324—C368	1.32 (3)	C808—C807	1.537 (13)
N324—Zn47	2.10 (3)	C808—C809	1.536 (13)
N324—Zn57	2.12 (11)	C807—H80C	0.9900
C325—C327	1.45 (3)	C807—H80D	0.9900
C395—H395	0.9500	C807—C812	1.537 (13)
C395—C394	1.41 (3)	C812—H81A	0.9900
C384—H384	0.9500	C812—H81B	0.9900
C307—C309	1.49 (2)	C812—C811	1.536 (13)
C347—H347	0.9500	C811—H81C	0.9900
C347—C346	1.37 (3)	C811—H81D	0.9900
C394—H394	0.9500	C811—C810	1.536 (13)
C394—C393	1.32 (3)	C810—H81E	0.9900
C381—C379	1.46 (2)	C810—H81F	0.9900
C381—C382	1.36 (3)	C810—C809	1.534 (13)
C373—H373	0.9500	C809—H80E	0.9900
C373—C374	1.40 (2)	C809—H80F	0.9900
C316—C317	1.38 (2)	C806—H80G	0.9900
C316—C315	1.41 (3)	C806—H80H	0.9900
C349—H349	0.9500	C806—C805	1.539 (13)
C349—C348	1.33 (3)	C806—C801	1.540 (13)
C349—C345	1.43 (2)	C805—H80I	0.9900
C304—H304	0.9500	C805—H80J	0.9900
C304—C305	1.40 (3)	C805—C804	1.540 (13)
C340—H340	0.9500	C804—H80K	0.9900
C340—C341	1.42 (2)	C804—H80L	0.9900
C348—H348	0.9500	C804—C803	1.539 (13)
C352—C351	1.37 (2)	C803—H80M	0.9900
C352—C353	1.39 (2)	C803—H80N	0.9900
C355—H355	0.9500	C803—C802	1.539 (13)
C355—C356	1.40 (3)	C802—H80O	0.9900
C393—C392	1.39 (3)	C802—H80P	0.9900
C365—H365	0.9500	C802—C801	1.543 (13)
C365—C364	1.39 (3)	C801—H80Q	0.9900
C309—C310	1.39 (3)	C801—H80R	0.9900
C309—C313	1.41 (3)
I315—Zn38—I316	124.5 (3)	N307—C319—H319	119.9
N336^i—Zn38—I315	108.9 (7)	C320—C319—H319	119.9
N336^i—Zn38—I316	108.7 (7)	C335—C334—C326	126 (2)
N336^i—Zn38—N329	102.6 (7)	C335—C334—C333	111 (3)
N329—Zn38—I315	103.9 (6)	C333—C334—C326	123 (2)
N329—Zn38—I316	106.0 (6)	C403—C399—C397	122.9 (19)
I318—Zn39—I317	124.8 (3)	C403—C399—C400	116 (2)
N331—Zn39—I318	107.7 (6)	C400—C399—C397	121 (2)
N331—Zn39—I317	107.1 (6)	C347—C346—C345	121.1 (19)
N330—Zn39—I318	108.1 (6)	C347—C346—H346	119.4
N330—Zn39—I317	105.4 (7)	C345—C346—H346	119.4
N330—Zn39—N331	101.2 (6)	C375—C374—C373	116.4 (16)
I311—Zn36—I312	126.2 (5)	C375—C374—H374	121.8
N323—Zn36—I312	107.4 (8)	C373—C374—H374	121.8
N323—Zn36—I311	106.7 (8)	C363—C367—H367	122.0
N323—Zn36—N317^ii	99.2 (8)	C366—C367—C363	116 (2)
N317^ii—Zn36—I312	109.3 (7)	C366—C367—H367	122.0
N317^ii—Zn36—I311	104.6 (8)	N325—C377—C376	124.9 (19)
I309—Zn35—I310	126.8 (5)	N325—C377—H377	117.6
N319—Zn35—I309	108.4 (7)	C376—C377—H377	117.6
N319—Zn35—I310	104.1 (7)	N313—C337—H337	119.1
N319—Zn35—N318	97.7 (7)	N313—C337—C338	121.8 (18)
N318—Zn35—I309	105.8 (8)	C338—C337—H337	119.1
N318—Zn35—I310	110.2 (7)	N334—C397—C399	117.1 (17)
I305—Zn33—I306	124.8 (4)	N333—C397—N334	124 (2)
N307—Zn33—I306	105.4 (7)	N333—C397—C399	118.5 (17)
N307—Zn33—I305	107.5 (7)	C390—C389—C388	117.3 (18)
N306—Zn33—I306	107.1 (6)	C390—C389—H389	121.3
N306—Zn33—I305	107.9 (7)	C388—C389—H389	121.3
N306—Zn33—N307	101.8 (7)	N315—C343—N316	125.5 (16)
I307—Zn34—I308	121.5 (3)	N315—C343—C345	118.8 (14)
N313—Zn34—I308	110.2 (6)	N316—C343—C345	115.7 (16)
N313—Zn34—I307	106.8 (6)	N305—C312—H312	118.0
N312—Zn34—I308	104.9 (6)	N305—C312—C313	124 (2)
N312—Zn34—I307	109.4 (7)	C313—C312—H312	118.0
N312—Zn34—N313	102.4 (8)	C352—C351—H351	121.2
I313—Zn37—I314	120.6 (3)	C350—C351—C352	117.6 (16)
N325—Zn37—I314	106.7 (5)	C350—C351—H351	121.2
N325—Zn37—I313	110.9 (5)	N329—C383—H383	118.5
N324—Zn37—I314	106.2 (6)	N329—C383—C382	123.1 (19)
N324—Zn37—I313	108.3 (6)	C382—C383—H383	118.5
N324—Zn37—N325	102.6 (8)	C352—C353—C354	116.0 (17)
I303—Zn32—I304	121.8 (4)	C352—C353—H353	122.0
N305—Zn32—I304	110.4 (6)	C354—C353—H353	122.0
N305—Zn32—I303	108.9 (6)	C363—C364—C365	121 (2)
N335^iii—Zn32—I304	101.7 (6)	C363—C364—H364	119.4
N335^iii—Zn32—I303	111.8 (7)	C365—C364—H364	119.4
N335^iii—Zn32—N305	100.0 (8)	C316—C315—H315	120.7
I301—Zn31—I302	128.0 (4)	C314—C315—C316	118.7 (19)
N301—Zn31—I301	105.8 (8)	C314—C315—H315	120.7
N301—Zn31—I302	107.7 (6)	N305—C311—H311	116.9
N301—Zn31—N311^i	95.9 (7)	N305—C311—C310	126 (2)
N311^i—Zn31—I301	112.2 (8)	C310—C311—H311	116.9
N311^i—Zn31—I302	102.6 (8)	N306—C318—H318	118.1
C396—N332—C398	112.1 (17)	C317—C318—N306	123.8 (18)
C360—N321—C361	113 (2)	C317—C318—H318	118.1
C343—N315—C342	115.0 (13)	C2A—C3A—H3A	119.4
C378—N327—C379	113.5 (12)	C4A—C3A—H3A	119.4
C380—N328—C379	117.4 (13)	C4A—C3A—C2A	121.3 (14)
Zn38^iv—N336—Zn48^iv	1.5 (6)	N301—C301—C302	121.7 (17)
C404—N336—Zn38^iv	123.9 (17)	N301—C301—H301	119.1
C404—N336—C408	118.9 (17)	C302—C301—H301	119.1
C404—N336—Zn48^iv	122.7 (17)	C339—C338—C337	119.5 (19)
C408—N336—Zn38^iv	117.1 (13)	C339—C338—H338	120.2
C408—N336—Zn48^iv	118.3 (13)	C337—C338—H338	120.2
C378—N326—C380	113.9 (13)	C381—C382—C383	120.4 (18)
C360—N320—C362	115 (2)	C381—C382—H382	119.8
C306—N302—C308	115.9 (14)	C383—C382—H382	119.8
C307—N303—C306	112.0 (13)	C309—C310—H310	121.3
C355—N319—Zn35	124.8 (17)	C311—C310—C309	117.3 (19)
C355—N319—Zn45	122.7 (17)	C311—C310—H310	121.3
C355—N319—Zn55	148 (4)	N336—C408—H408	118.7
C359—N319—Zn35	120.4 (15)	N336—C408—C407	123 (2)
C359—N319—C355	114.5 (19)	C407—C408—H408	118.7
C359—N319—Zn45	122.5 (16)	N318—C350—C351	124.9 (18)
C359—N319—Zn55	97 (3)	N318—C350—H350	117.6
N332—C398—C406	114.6 (18)	C351—C350—H350	117.6
N334—C398—N332	126.2 (14)	C406—C407—H407	120.5
N334—C398—C406	119.2 (15)	C408—C407—C406	119 (2)
C395—N331—Zn39	121.5 (17)	C408—C407—H407	120.5
C395—N331—C391	120.6 (19)	C388—C387—H387	120.4
C395—N331—Zn49	119.6 (18)	C388—C387—C386	119.3 (17)
C391—N331—Zn39	117.6 (14)	C386—C387—H387	120.4
C391—N331—Zn49	119.4 (15)	N311—C329—C328	118 (3)
C398—N334—C397	115.0 (15)	N311—C329—H329	121.1
C384—N329—Zn38	122.7 (12)	C328—C329—H329	121.1
C384—N329—C383	116.0 (15)	N330—C386—C387	121.8 (17)
C384—N329—Zn48	117.2 (13)	N330—C386—H386	119.1
C383—N329—Zn38	121.3 (12)	C387—C386—H386	119.1
C383—N329—Zn48	126.6 (14)	N324—C372—H372	117.9
C390—N330—Zn39	123.9 (12)	N324—C372—C371	124 (3)
C390—N330—C386	116.6 (15)	C371—C372—H372	117.9
C390—N330—Zn49	126.2 (12)	C3A—C2A—H2A	120.8
C386—N330—Zn39	118.9 (13)	C1A—C2A—C3A	118.3 (15)
C386—N330—Zn49	116.6 (13)	C1A—C2A—H2A	120.8
C373—N325—Zn37	124.1 (12)	C370—C369—H369	120.1
C373—N325—C377	115.5 (15)	C370—C369—C368	120 (2)
C373—N325—Zn47	109.3 (12)	C368—C369—H369	120.1
C373—N325—Zn57	133.0 (18)	C3A—C4A—C5A	120.3 (13)
C377—N325—Zn37	120.4 (13)	C3A—C4A—C7A	119.2 (14)
C377—N325—Zn47	135.3 (14)	C5A—C4A—C7A	120.4 (15)
C377—N325—Zn57	111.4 (17)	C309—C313—H313	121.1
C341—N313—Zn34	114.2 (14)	C312—C313—C309	118 (2)
C341—N313—Zn44	120.3 (16)	C312—C313—H313	121.1
C337—N313—Zn34	124.1 (13)	C399—C403—H403	119.8
C337—N313—C341	121.7 (17)	C399—C403—C402	120 (2)
C337—N313—Zn44	118.0 (14)	C402—C403—H403	119.8
C325—N309—C324	114 (2)	N331—C391—H391	120.3
C344—N316—C343	113.4 (16)	N331—C391—C392	119 (3)
C312—N305—Zn32	127.1 (14)	C392—C391—H391	120.3
C312—N305—Zn42	115.1 (15)	N319—C359—H359	117.3
C311—N305—Zn32	116.4 (15)	N319—C359—C358	125 (3)
C311—N305—C312	116.5 (17)	C358—C359—H359	117.3
C311—N305—Zn42	128.4 (17)	C393—C392—H392	120.1
N332—C396—C393	115.7 (17)	C391—C392—C393	120 (3)
N333—C396—N332	126.5 (16)	C391—C392—H392	120.1
N333—C396—C393	117.8 (15)	C357—C358—C359	120 (3)
C396—N333—C397	115.6 (16)	C357—C358—H358	120.0
C362—N322—C361	114.7 (19)	C359—C358—H358	120.0
C308—N304—C307	112.7 (15)	C334—C335—H335	118.7
C305—N301—Zn31	122.9 (12)	C336—C335—C334	123 (3)
C305—N301—Zn41	117.2 (15)	C336—C335—H335	118.7
C305—N301—Zn51	105 (3)	C1A—C6A—H6A	119.4
C305—N301—Zn61	118 (3)	C5A—C6A—H6A	119.4
C301—N301—Zn31	117.4 (13)	C5A—C6A—C1A	121.1 (15)
C301—N301—C305	119.1 (16)	C2A—C1A—C6A	120.8 (14)
C301—N301—Zn41	122.9 (15)	C2A—C1A—H1AA	119.6
C301—N301—Zn51	127 (3)	C6A—C1A—H1AA	119.6
C301—N301—Zn61	112 (3)	N311—C330—H330	120.0
C342—N314—C344	112.2 (17)	N311—C330—C331	120 (3)
C365—N323—Zn36	126 (2)	N311—C330—Zn51^iv	66 (2)
C365—N323—C366	117 (2)	C331—C330—H330	120.0
C365—N323—Zn46	120.6 (19)	C331—C330—Zn51^iv	173 (4)
C366—N323—Zn36	117.7 (14)	N335—C402—C403	125 (3)
C366—N323—Zn46	122.9 (14)	N335—C402—H402	117.6
C367—C363—C361	119 (2)	C403—C402—H402	117.6
C364—C363—C361	122.8 (17)	N335—C401—H401	118.7
C364—C363—C367	118 (2)	N335—C401—C400	123 (2)
C319—N307—Zn33	126.6 (17)	C400—C401—H401	118.7
C319—N307—C323	118.5 (19)	C370—C371—C372	118 (3)
C319—N307—Zn43	121.4 (17)	C370—C371—H371	121.2
C319—N307—Zn26	105 (3)	C372—C371—H371	121.2
C323—N307—Zn33	114.9 (14)	N324—C368—C369	121 (3)
C323—N307—Zn43	120.1 (14)	N324—C368—H368	119.7
C323—N307—Zn26	136 (3)	C369—C368—H368	119.7
C336—N312—Zn34	125.5 (19)	O3A—C12A—C11A	124 (2)
C336—N312—Zn44	120.4 (19)	O3A—C12A—C7A	116.2 (16)
C332—N312—Zn34	117.7 (18)	C7A—C12A—C11A	119.8 (19)
C332—N312—C336	116 (3)	C334—C333—H333	119.8
C332—N312—Zn44	123.2 (19)	C332—C333—C334	120 (2)
N327—C378—C375	115.1 (12)	C332—C333—H333	119.8
N326—C378—N327	127.4 (14)	N312—C336—C335	126 (3)
N326—C378—C375	117.3 (13)	N312—C336—H336	117.1
C326—N308—C324	113.1 (18)	C335—C336—H336	117.1
C356—C357—C360	123 (2)	C399—C400—C401	119 (2)
C356—C357—C358	115 (2)	C399—C400—H400	120.3
C358—C357—C360	121 (2)	C401—C400—H400	120.3
C354—N318—Zn35	120.9 (12)	C327—C331—C330	120 (3)
C354—N318—C350	118.2 (16)	C327—C331—H331	120.1
C354—N318—Zn45	122.1 (12)	C330—C331—H331	120.1
C350—N318—Zn35	120.2 (12)	C12A—C11A—H11A	119.9
C350—N318—Zn45	118.7 (12)	C10A—C11A—C12A	120 (2)
Zn31^iv—N311—Zn51^iv	39 (2)	C10A—C11A—H11A	119.9
C329—N311—Zn31^iv	116 (2)	C4A—C5A—C13A	120.4 (15)
C329—N311—C330	121 (2)	C6A—C5A—C4A	118.0 (13)
C329—N311—Zn41^iv	133 (2)	C6A—C5A—C13A	121.4 (16)
C329—N311—Zn51^iv	155 (3)	N312—C332—C333	124 (2)
C330—N311—Zn31^iv	122.1 (19)	N312—C332—H332	118.2
C330—N311—Zn41^iv	105.0 (19)	C333—C332—H332	118.2
C330—N311—Zn51^iv	83 (3)	N307—C323—H323	118.4
Zn41^iv—N311—Zn51^iv	22 (2)	N307—C323—C322	123 (2)
C405—C406—C398	124.4 (16)	C322—C323—H323	118.4
C405—C406—C407	115.7 (18)	O2A—C14A—H14A	109.5
C407—C406—C398	120 (2)	O2A—C14A—H14B	109.5
C340—C339—C342	120.1 (15)	O2A—C14A—H14C	109.5
C340—C339—C338	116.6 (16)	H14A—C14A—H14B	109.5
C338—C339—C342	123.3 (17)	H14A—C14A—H14C	109.5
C406—C405—H405	118.1	H14B—C14A—H14C	109.5
C406—C405—C404	123.8 (19)	C12A—C7A—C4A	120.7 (17)
C404—C405—H405	118.1	C8A—C7A—C4A	120.4 (17)
N321—C360—C357	116 (2)	C8A—C7A—C12A	118.8 (17)
N320—C360—N321	126.4 (19)	C8A—C9A—H9A	120.7
N320—C360—C357	117.5 (18)	C10A—C9A—H9A	120.7
N316—C344—N314	127.3 (16)	C10A—C9A—C8A	118.7 (19)
N316—C344—C352	119.8 (16)	O2A—C8A—C7A	115.8 (16)
N314—C344—C352	112.8 (16)	O2A—C8A—C9A	122.4 (19)
C314—N306—Zn33	122.1 (14)	C7A—C8A—C9A	121.8 (18)
C314—N306—C318	116.4 (17)	C321—C322—H322	121.1
C314—N306—Zn43	126.0 (14)	C323—C322—C321	118 (3)
C314—N306—Zn26	124 (3)	C323—C322—H322	121.1
C318—N306—Zn33	121.1 (14)	O1A—C13A—C5A	112.9 (17)
C318—N306—Zn43	116.7 (14)	O1A—C13A—H13A	109.0
C318—N306—Zn26	111 (3)	O1A—C13A—H13B	109.0
N302—C306—N303	127.5 (16)	C5A—C13A—H13A	109.0
N302—C306—C303	118.1 (14)	C5A—C13A—H13B	109.0
N303—C306—C303	114.4 (13)	H13A—C13A—H13B	107.8
C384—C385—H385	119.2	N336^i—Zn48—I416	105.6 (9)
C381—C385—H385	119.2	N336^i—Zn48—I415	107.8 (10)
C381—C385—C384	121.7 (15)	N329—Zn48—N336^i	93.8 (9)
C347—N317—Zn36^v	123.7 (12)	N329—Zn48—I416	113.8 (9)
C347—N317—C348	114.9 (16)	N329—Zn48—I415	103.2 (10)
C347—N317—Zn46^v	119.4 (13)	I415—Zn48—I416	127.5 (9)
C347—N317—Zn56	108 (2)	N323—Zn46—I412	107.9 (8)
C348—N317—Zn36^v	121.3 (13)	N323—Zn46—I411	107.7 (8)
C348—N317—Zn46^v	125.4 (13)	N317^ii—Zn46—N323	103.7 (10)
C348—N317—Zn56	126 (2)	N317^ii—Zn46—I412	101.6 (7)
N330—C390—H390	117.3	N317^ii—Zn46—I411	111.1 (9)
N330—C390—C389	125.4 (18)	I411—Zn46—I412	123.2 (7)
C389—C390—H390	117.3	N331—Zn49—I418	102.3 (8)
N321—C361—N322	123.3 (18)	N331—Zn49—I417	111.2 (8)
N321—C361—C363	117 (2)	N330—Zn49—N331	102.2 (7)
N322—C361—C363	120.0 (17)	N330—Zn49—I418	106.2 (7)
C325—N310—C326	115.2 (19)	N330—Zn49—I417	108.5 (8)
C402—N335—Zn32^vi	127.8 (18)	I417—Zn49—I418	124.2 (6)
C402—N335—Zn42^vi	117.8 (19)	N307—Zn43—I406	106.4 (8)
C401—N335—Zn32^vi	115.6 (18)	N307—Zn43—I405	108.1 (9)
C401—N335—C402	116 (2)	N306—Zn43—N307	101.1 (8)
C401—N335—Zn42^vi	125.8 (19)	N306—Zn43—I406	104.5 (7)
N315—C342—N314	126.4 (16)	N306—Zn43—I405	108.6 (9)
N315—C342—C339	119.7 (15)	I405—Zn43—I406	125.6 (7)
N314—C342—C339	113.8 (16)	N319—Zn45—N318	98.4 (7)
C376—C375—C378	120.0 (14)	N319—Zn45—I410	105.2 (7)
C376—C375—C374	117.7 (14)	N319—Zn45—I409	109.1 (7)
C374—C375—C378	122.3 (14)	N318—Zn45—I410	108.3 (7)
N336—C404—C405	120 (2)	N318—Zn45—I409	104.4 (8)
N336—C404—H404	120.0	I409—Zn45—I410	127.7 (4)
C405—C404—H404	120.0	N305—Zn42—I404	113.7 (9)
C304—C303—C306	121.8 (16)	N305—Zn42—I403	99.9 (9)
C302—C303—C306	120.3 (15)	N335^iii—Zn42—N305	102.7 (10)
C302—C303—C304	117.9 (17)	N335^iii—Zn42—I404	112.7 (10)
N302—C308—C316	117.8 (15)	N335^iii—Zn42—I403	102.3 (11)
N304—C308—N302	124.9 (16)	I403—Zn42—I404	123.0 (8)
N304—C308—C316	117.3 (16)	N301—Zn41—I401	98.4 (9)
N309—C324—N308	125 (2)	N301—Zn41—I402	111.7 (12)
N309—C324—C321	119 (2)	N311^i—Zn41—N301	98.7 (10)
N308—C324—C321	116.6 (17)	N311^i—Zn41—I401	98.2 (12)
C389—C388—C380	118.4 (15)	N311^i—Zn41—I402	116.0 (13)
C387—C388—C380	122.0 (15)	I401—Zn41—I402	128.9 (11)
C387—C388—C389	119.3 (16)	N317—Zn56—I512	89 (2)
C372—N324—Zn37	120 (2)	N317—Zn56—I511	134 (3)
C372—N324—C368	119 (3)	I511—Zn56—I512	128 (3)
C372—N324—Zn47	107 (2)	N313—Zn44—I407	103.5 (8)
C372—N324—Zn57	129 (3)	N313—Zn44—I408	111.5 (9)
C368—N324—Zn37	120.5 (18)	N312—Zn44—N313	103.3 (10)
C368—N324—Zn47	133.6 (18)	N312—Zn44—I407	104.8 (9)
C368—N324—Zn57	112 (3)	N312—Zn44—I408	108.6 (9)
N309—C325—C327	117 (2)	I407—Zn44—I408	123.2 (8)
N310—C325—N309	125.6 (18)	N301—Zn51—N311^i	84 (3)
N310—C325—C327	117 (2)	N301—Zn51—C330^i	97 (4)
N331—C395—H395	119.4	N301—Zn51—I502	117 (4)
N331—C395—C394	121 (2)	N301—Zn51—I501	92 (3)
C394—C395—H395	119.4	N311^i—Zn51—C330^i	30.7 (17)
N329—C384—C385	121.6 (17)	N311^i—Zn51—I502	138 (5)
N329—C384—H384	119.2	N311^i—Zn51—I501	88 (3)
C385—C384—H384	119.2	I502—Zn51—I501	124 (5)
N303—C307—N304	126.9 (15)	N306—Zn26—N307	70 (3)
N303—C307—C309	114.5 (14)	I20—Zn26—N307	99 (5)
N304—C307—C309	118.2 (15)	I20—Zn26—N306	95 (5)
N317—C347—H347	117.7	I20—Zn26—I36	134 (6)
N317—C347—C346	124.6 (16)	I36—Zn26—N307	120 (4)
C346—C347—H347	117.7	I36—Zn26—N306	119 (5)
C395—C394—H394	120.3	N319—Zn55—I509	85 (4)
C393—C394—C395	119.4 (18)	N319—Zn55—I510	136 (5)
C393—C394—H394	120.3	I510—Zn55—I509	139 (3)
C385—C381—C379	121.5 (16)	C11A—C10A—C9A	120.8 (19)
C382—C381—C385	117.2 (15)	C11A—C10A—H10A	119.6
C382—C381—C379	121.3 (15)	C9A—C10A—H10A	119.6
N325—C373—H373	117.0	N325—Zn47—N324	102.3 (9)
N325—C373—C374	126.0 (16)	N325—Zn47—I413	102.5 (8)
C374—C373—H373	117.0	N325—Zn47—I414	111.0 (9)
C317—C316—C308	122.4 (16)	N324—Zn47—I413	98.1 (9)
C317—C316—C315	117.3 (18)	N324—Zn47—I414	122.4 (9)
C315—C316—C308	120.3 (17)	I414—Zn47—I413	117.8 (9)
C348—C349—H349	119.7	N325—Zn57—I513	112 (3)
C348—C349—C345	120.7 (17)	N325—Zn57—I514	94 (3)
C345—C349—H349	119.7	N324—Zn57—N325	98 (4)
C303—C304—H304	120.6	N324—Zn57—I513	117 (4)
C303—C304—C305	118.8 (18)	N324—Zn57—I514	95 (3)
C305—C304—H304	120.6	I513—Zn57—I514	135 (5)
C339—C340—H340	118.8	O3A—C15A—H15A	109.5
C339—C340—C341	122.4 (19)	O3A—C15A—H15B	109.5
C341—C340—H340	118.8	O3A—C15A—H15C	109.5
N317—C348—H348	117.7	H15A—C15A—H15B	109.5
C349—C348—N317	124.6 (19)	H15A—C15A—H15C	109.5
C349—C348—H348	117.7	H15B—C15A—H15C	109.5
C351—C352—C344	120.6 (15)	N301—Zn61—I601	132 (5)
C351—C352—C353	120.9 (16)	N301—Zn61—I602	92 (4)
C353—C352—C344	118.6 (16)	I602—Zn61—I601	120 (4)
N319—C355—H355	118.1	H80A—C808—H80B	108.0
N319—C355—C356	124 (2)	C807—C808—H80A	109.3
C356—C355—H355	118.1	C807—C808—H80B	109.3
C394—C393—C396	121.9 (16)	C809—C808—H80A	109.3
C394—C393—C392	119 (2)	C809—C808—H80B	109.3
C392—C393—C396	119 (2)	C809—C808—C807	111 (2)
N323—C365—H365	118.9	C808—C807—H80C	109.4
N323—C365—C364	122 (3)	C808—C807—H80D	109.4
C364—C365—H365	118.9	H80C—C807—H80D	108.0
N328—C380—N326	124.8 (14)	C812—C807—C808	111.3 (19)
N328—C380—C388	118.7 (13)	C812—C807—H80C	109.4
N326—C380—C388	116.4 (14)	C812—C807—H80D	109.4
C310—C309—C307	119.8 (15)	C807—C812—H81A	109.1
C310—C309—C313	118.0 (17)	C807—C812—H81B	109.1
C313—C309—C307	122.2 (17)	H81A—C812—H81B	107.9
C316—C317—H317	120.5	C811—C812—C807	112.3 (19)
C318—C317—C316	119.0 (18)	C811—C812—H81A	109.1
C318—C317—H317	120.5	C811—C812—H81B	109.1
C12A—O3A—C15A	117 (2)	C812—C811—H81C	109.2
C349—C345—C343	123.0 (15)	C812—C811—H81D	109.2
C346—C345—C349	113.8 (16)	C812—C811—C810	111.9 (19)
C346—C345—C343	123.2 (17)	H81C—C811—H81D	107.9
C320—C321—C324	122.4 (18)	C810—C811—H81C	109.2
C320—C321—C322	116 (2)	C810—C811—H81D	109.2
C322—C321—C324	121 (2)	C811—C810—H81E	109.1
C357—C356—C355	121 (2)	C811—C810—H81F	109.1
C357—C356—H356	119.7	H81E—C810—H81F	107.9
C355—C356—H356	119.7	C809—C810—C811	112 (2)
N327—C379—C381	117.9 (14)	C809—C810—H81E	109.1
N328—C379—N327	122.8 (14)	C809—C810—H81F	109.1
N328—C379—C381	119.0 (15)	C808—C809—H80E	109.1
C328—C327—C325	124 (2)	C808—C809—H80F	109.1
C328—C327—C331	115 (2)	C810—C809—C808	112.3 (19)
C331—C327—C325	121 (3)	C810—C809—H80E	109.1
N301—C305—C304	122.4 (18)	C810—C809—H80F	109.1
N301—C305—H305	118.8	H80E—C809—H80F	107.9
C304—C305—H305	118.8	H80G—C806—H80H	108.1
N318—C354—H354	118.8	C805—C806—H80G	109.5
N318—C354—C353	122.4 (17)	C805—C806—H80H	109.5
C353—C354—H354	118.8	C805—C806—C801	111 (2)
C375—C376—H376	120.3	C801—C806—H80G	109.5
C377—C376—C375	119.4 (16)	C801—C806—H80H	109.5
C377—C376—H376	120.3	C806—C805—H80I	109.3
C327—C328—H328	117.1	C806—C805—H80J	109.3
C327—C328—C329	126 (2)	C806—C805—C804	111.5 (19)
C329—C328—H328	117.1	H80I—C805—H80J	108.0
C13A—O1A—H1A	109.5	C804—C805—H80I	109.3
C303—C302—H302	120.0	C804—C805—H80J	109.3
C303—C302—C301	120.0 (16)	C805—C804—H80K	109.5
C301—C302—H302	120.0	C805—C804—H80L	109.5
N313—C341—C340	117.8 (19)	H80K—C804—H80L	108.1
N313—C341—H341	121.1	C803—C804—C805	110.9 (19)
C340—C341—H341	121.1	C803—C804—H80K	109.5
C8A—O2A—C14A	116 (2)	C803—C804—H80L	109.5
N323—C366—H366	117.4	C804—C803—H80M	109.7
N323—C366—C367	125.1 (19)	C804—C803—H80N	109.7
C367—C366—H366	117.4	C804—C803—C802	109.9 (19)
C369—C370—C362	122 (2)	H80M—C803—H80N	108.2
C369—C370—C371	119 (3)	C802—C803—H80M	109.7
C371—C370—C362	120 (2)	C802—C803—H80N	109.7
N320—C362—C370	118 (2)	C803—C802—H80O	109.5
N322—C362—N320	128 (3)	C803—C802—H80P	109.5
N322—C362—C370	115 (2)	C803—C802—C801	110.6 (18)
N306—C314—H314	117.7	H80O—C802—H80P	108.1
N306—C314—C315	125 (2)	C801—C802—H80O	109.5
C315—C314—H314	117.7	C801—C802—H80P	109.5
N308—C326—N310	127 (2)	C806—C801—C802	110.7 (19)
N308—C326—C334	117 (2)	C806—C801—H80Q	109.5
N310—C326—C334	116.3 (19)	C806—C801—H80R	109.5
C321—C320—H320	118.2	C802—C801—H80Q	109.5
C321—C320—C319	124 (2)	C802—C801—H80R	109.5
C319—C320—H320	118.2	H80Q—C801—H80R	108.1
N307—C319—C320	120 (2)
Zn38^iv—N336—C404—C405	173.1 (13)	C317—C316—C315—C314	0 (4)
Zn38^iv—N336—C408—C407	−174.2 (17)	O3A—C12A—C11A—C10A	−180 (2)
Zn38—N329—C384—C385	178 (2)	O3A—C12A—C7A—C4A	2 (3)
Zn38—N329—C383—C382	−179 (2)	O3A—C12A—C7A—C8A	179.5 (19)
Zn39—N331—C395—C394	178.7 (14)	C345—C349—C348—N317	4 (4)
Zn39—N331—C391—C392	177 (2)	C321—C320—C319—N307	−3 (4)
Zn39—N330—C390—C389	−175 (2)	C356—C357—C360—N321	−3 (3)
Zn39—N330—C386—C387	176 (2)	C356—C357—C360—N320	−178.8 (19)
Zn36—N323—C365—C364	175.4 (15)	C356—C357—C358—C359	−4 (4)
Zn36—N323—C366—C367	−175.4 (18)	C379—N327—C378—N326	2 (3)
Zn36^v—N317—C347—C346	−173 (2)	C379—N327—C378—C375	−172.5 (18)
Zn36^v—N317—C348—C349	172 (2)	C379—N328—C380—N326	2 (3)
Zn35—N319—C355—C356	172.0 (14)	C379—N328—C380—C388	−174 (2)
Zn35—N319—C359—C358	−172 (2)	C379—C381—C382—C383	179 (2)
Zn35—N318—C354—C353	−173 (2)	C327—C328—C329—N311	0 (3)
Zn35—N318—C350—C351	172 (3)	C305—N301—C301—C302	−3 (5)
Zn33—N307—C319—C320	178.8 (17)	C354—N318—C350—C351	2 (5)
Zn33—N307—C323—C322	−174 (3)	C376—C375—C374—C373	2 (3)
Zn33—N306—C314—C315	177 (2)	C328—C327—C331—C330	0 (4)
Zn33—N306—C318—C317	−176 (2)	C302—C303—C304—C305	−2 (4)
Zn34—N313—C341—C340	178 (2)	C341—N313—C337—C338	3 (4)
Zn34—N313—C337—C338	−180 (2)	C366—N323—C365—C364	−8 (3)
Zn34—N312—C336—C335	170 (3)	C370—C369—C368—N324	−1 (4)
Zn34—N312—C332—C333	−177 (3)	C362—N320—C360—N321	−2 (3)
Zn37—N325—C373—C374	−177.6 (19)	C362—N320—C360—C357	173.3 (17)
Zn37—N325—C377—C376	−178 (2)	C362—N322—C361—N321	2 (2)
Zn37—N324—C372—C371	178 (2)	C362—N322—C361—C363	−177.5 (17)
Zn37—N324—C368—C369	−178.6 (19)	C362—C370—C369—C368	178 (2)
Zn32—N305—C312—C313	178.2 (19)	C362—C370—C371—C372	−178 (2)
Zn32—N305—C311—C310	−180 (100)	C314—N306—C318—C317	−3 (4)
Zn32^vi—N335—C402—C403	−173 (3)	C326—N308—C324—N309	−3 (3)
Zn32^vi—N335—C401—C400	175 (3)	C326—N308—C324—C321	176.1 (18)
Zn31—N301—C305—C304	−168 (2)	C326—N310—C325—N309	−1 (3)
Zn31—N301—C301—C302	169 (2)	C326—N310—C325—C327	−174.2 (18)
Zn31^iv—N311—C329—C328	−174.1 (14)	C326—C334—C335—C336	179 (3)
Zn31^iv—N311—C330—C331	174 (2)	C326—C334—C333—C332	175 (3)
N332—C398—N334—C397	−1 (2)	C320—C321—C322—C323	3 (5)
N332—C398—C406—C405	10 (2)	C319—N307—C323—C322	5 (6)
N332—C398—C406—C407	−167.6 (16)	C334—C335—C336—N312	6 (6)
N332—C396—N333—C397	−3 (3)	C334—C333—C332—N312	8 (6)
N332—C396—C393—C394	23 (2)	C399—C403—C402—N335	0 (5)
N332—C396—C393—C392	−150 (2)	C346—C345—C343—N315	0 (4)
N327—C378—C375—C376	165 (2)	C346—C345—C343—N316	−178 (2)
N327—C378—C375—C374	−13 (3)	C374—C375—C376—C377	2 (4)
N336—C408—C407—C406	1 (3)	C367—C363—C361—N321	174.3 (16)
N326—C378—C375—C376	−10 (3)	C367—C363—C361—N322	−6 (3)
N326—C378—C375—C374	172 (2)	C367—C363—C364—C365	7 (3)
N302—C306—C303—C304	2 (3)	C377—N325—C373—C374	5 (4)
N302—C306—C303—C302	−176 (2)	C337—N313—C341—C340	−4 (4)
N302—C308—C316—C317	−179 (2)	C397—C399—C403—C402	−178 (3)
N302—C308—C316—C315	5 (3)	C397—C399—C400—C401	179 (3)
N303—C306—C303—C304	−179 (2)	C389—C388—C380—N328	−12 (3)
N303—C306—C303—C302	3 (3)	C389—C388—C380—N326	171 (2)
N303—C307—C309—C310	11 (3)	C389—C388—C387—C386	3 (4)
N303—C307—C309—C313	−170 (2)	C343—N315—C342—N314	2 (4)
N319—C355—C356—C357	−2 (3)	C343—N315—C342—C339	−174 (2)
N319—C359—C358—C357	1 (4)	C343—N316—C344—N314	0 (3)
C398—N332—C396—N333	−1 (2)	C343—N316—C344—C352	178 (2)
C398—N332—C396—C393	177.2 (14)	C343—C345—C346—C347	178 (3)
C398—N334—C397—N333	−3 (2)	C312—N305—C311—C310	2 (4)
C398—N334—C397—C399	−180.0 (15)	C351—C352—C353—C354	−2 (4)
C398—C406—C405—C404	−174.7 (16)	C383—N329—C384—C385	−4 (4)
C398—C406—C407—C408	174.1 (18)	C353—C352—C351—C350	2 (5)
N331—C395—C394—C393	1 (3)	C364—C363—C361—N321	−1 (3)
N331—C391—C392—C393	7 (5)	C364—C363—C361—N322	178.2 (17)
N334—C398—C406—C405	−167.6 (17)	C364—C363—C367—C366	−7 (3)
N334—C398—C406—C407	14 (2)	C315—C316—C317—C318	0 (4)
N329—C383—C382—C381	0 (4)	C311—N305—C312—C313	−4 (4)
N330—C390—C389—C388	3 (4)	C318—N306—C314—C315	3 (4)
N325—C373—C374—C375	−5 (4)	C3A—C2A—C1A—C6A	1 (4)
N313—C337—C338—C339	1 (4)	C3A—C4A—C5A—C6A	−3 (4)
N309—C324—C321—C320	−16 (3)	C3A—C4A—C5A—C13A	−178 (3)
N309—C324—C321—C322	162 (2)	C3A—C4A—C7A—C12A	107 (2)
N309—C325—C327—C328	−6 (3)	C3A—C4A—C7A—C8A	−70 (3)
N309—C325—C327—C331	168 (2)	C301—N301—C305—C304	4 (4)
N316—C344—C352—C351	−169 (3)	C338—C339—C342—N315	6 (4)
N316—C344—C352—C353	11 (4)	C338—C339—C342—N314	−170 (2)
N305—C312—C313—C309	5 (4)	C338—C339—C340—C341	0 (4)
N305—C311—C310—C309	−1 (5)	C382—C381—C379—N327	6 (3)
C396—N332—C398—N334	3 (2)	C382—C381—C379—N328	−179 (2)
C396—N332—C398—C406	−174.6 (13)	C310—C309—C313—C312	−4 (4)
C396—N333—C397—N334	5 (3)	C408—N336—C404—C405	−3 (3)
C396—N333—C397—C399	−178.1 (16)	C350—N318—C354—C353	−3 (4)
C396—C393—C392—C391	173 (3)	C407—C406—C405—C404	3 (3)
N333—C396—C393—C394	−158.3 (18)	C387—C388—C380—N328	173 (2)
N333—C396—C393—C392	28 (3)	C387—C388—C380—N326	−3 (3)
N304—C308—C316—C317	0 (3)	C387—C388—C389—C390	−3 (3)
N304—C308—C316—C315	−177 (2)	C329—N311—C330—C331	3 (5)
N304—C307—C309—C310	−177 (2)	C329—N311—C330—Zn51^iv	−174 (3)
N304—C307—C309—C313	3 (4)	C386—N330—C390—C389	−3 (4)
N314—C344—C352—C351	10 (3)	C372—N324—C368—C369	3 (4)
N314—C344—C352—C353	−170 (2)	C2A—C3A—C4A—C5A	2 (4)
N323—C365—C364—C363	1 (3)	C2A—C3A—C4A—C7A	−178 (2)
N323—C366—C367—C363	0 (3)	C369—C370—C362—N320	−20 (3)
N307—C323—C322—C321	−7 (6)	C369—C370—C362—N322	155 (2)
C378—N327—C379—N328	1 (3)	C369—C370—C371—C372	0 (4)
C378—N327—C379—C381	175.1 (19)	C4A—C3A—C2A—C1A	−1 (4)
C378—N326—C380—N328	0 (3)	C4A—C5A—C13A—O1A	−157 (2)
C378—N326—C380—C388	176.7 (19)	C4A—C7A—C8A—O2A	−4 (3)
C378—C375—C376—C377	−176 (2)	C4A—C7A—C8A—C9A	178 (2)
C378—C375—C374—C373	180 (2)	C313—C309—C310—C311	3 (4)
N308—C324—C321—C320	165 (2)	C403—C399—C397—N334	−17 (3)
N308—C324—C321—C322	−17 (3)	C403—C399—C397—N333	166 (2)
N308—C326—C334—C335	−169 (3)	C403—C399—C400—C401	3 (4)
N308—C326—C334—C333	12 (4)	C391—N331—C395—C394	5 (3)
N318—C354—C353—C352	3 (4)	C359—N319—C355—C356	−1 (3)
N311—C330—C331—C327	−2 (5)	C359—N319—Zn55—I509	−170 (2)
C406—C398—N334—C397	176.3 (14)	C359—N319—Zn55—I510	9 (6)
C406—C405—C404—N336	0 (3)	C358—C357—C360—N321	179 (2)
C339—C340—C341—N313	3 (4)	C358—C357—C360—N320	3 (3)
C405—C406—C407—C408	−4 (3)	C358—C357—C356—C355	4 (3)
C360—N321—C361—N322	−2 (2)	C335—C334—C333—C332	−4 (5)
C360—N321—C361—C363	177.9 (14)	C6A—C5A—C13A—O1A	28 (4)
C360—N320—C362—N322	2 (3)	C1A—C6A—C5A—C4A	4 (4)
C360—N320—C362—C370	176.5 (17)	C1A—C6A—C5A—C13A	179 (3)
C360—C357—C356—C355	−173.6 (18)	C330—N311—C329—C328	−2 (3)
C360—C357—C358—C359	174 (2)	C402—N335—C401—C400	0 (5)
C344—N316—C343—N315	−3 (4)	C401—N335—C402—C403	1 (5)
C344—N316—C343—C345	175 (2)	C371—C370—C362—N320	158 (2)
C344—N314—C342—N315	−4 (4)	C371—C370—C362—N322	−26 (3)
C344—N314—C342—C339	172 (2)	C371—C370—C369—C368	0 (4)
C344—C352—C351—C350	−178 (3)	C368—N324—C372—C371	−3 (4)
C344—C352—C353—C354	178 (2)	C12A—C11A—C10A—C9A	−1 (3)
N306—C314—C315—C316	−2 (4)	C12A—C7A—C8A—O2A	179.3 (17)
C306—N302—C308—N304	−2 (3)	C12A—C7A—C8A—C9A	1 (3)
C306—N302—C308—C316	177 (2)	C333—C334—C335—C336	−2 (5)
C306—N303—C307—N304	−3 (3)	C336—N312—C332—C333	−4 (5)
C306—N303—C307—C309	168.9 (19)	C400—C399—C397—N334	168 (2)
C306—C303—C304—C305	−180 (2)	C400—C399—C397—N333	−10 (3)
C306—C303—C302—C301	−179 (3)	C400—C399—C403—C402	−2 (4)
C385—C381—C379—N327	−175 (2)	C331—C327—C328—C329	0 (4)
C385—C381—C379—N328	0 (3)	C11A—C12A—C7A—C4A	−177.1 (19)
C385—C381—C382—C383	0 (4)	C11A—C12A—C7A—C8A	0 (2)
N317—C347—C346—C345	−1 (5)	C5A—C4A—C7A—C12A	−73 (3)
C390—N330—C386—C387	4 (4)	C5A—C4A—C7A—C8A	110 (2)
C361—N321—C360—N320	2 (2)	C5A—C6A—C1A—C2A	−2 (4)
C361—N321—C360—C357	−173.5 (15)	C332—N312—C336—C335	−2 (6)
C361—N322—C362—N320	−2 (3)	C323—N307—C319—C320	0 (4)
C361—N322—C362—C370	−176.8 (16)	C14A—O2A—C8A—C7A	−174 (2)
C361—C363—C367—C366	177.0 (18)	C14A—O2A—C8A—C9A	5 (3)
C361—C363—C364—C365	−177.2 (17)	C7A—C4A—C5A—C6A	176 (2)
N310—C325—C327—C328	168 (2)	C7A—C4A—C5A—C13A	1 (4)
N310—C325—C327—C331	−19 (3)	C7A—C12A—C11A—C10A	−0.2 (18)
N310—C326—C334—C335	10 (4)	C8A—C9A—C10A—C11A	2 (3)
N310—C326—C334—C333	−169 (3)	C322—C321—C320—C319	1 (4)
N335—C401—C400—C399	−2 (5)	Zn48^iv—N336—C404—C405	174.1 (13)
C342—N315—C343—N316	2 (4)	Zn48^iv—N336—C408—C407	−175.0 (17)
C342—N315—C343—C345	−176 (2)	Zn48—N329—C384—C385	171 (2)
C342—N314—C344—N316	3 (4)	Zn48—N329—C383—C382	−172 (2)
C342—N314—C344—C352	−175 (2)	Zn46—N323—C365—C364	170.9 (16)
C342—C339—C340—C341	180 (2)	Zn46—N323—C366—C367	−171.0 (18)
C342—C339—C338—C337	178 (2)	Zn46^v—N317—C347—C346	−170 (2)
C375—C376—C377—N325	−3 (4)	Zn46^v—N317—C348—C349	168 (2)
C404—N336—C408—C407	3 (3)	Zn49—N331—C395—C394	177.6 (14)
C303—C304—C305—N301	−2 (4)	Zn49—N331—C391—C392	179 (2)
C303—C302—C301—N301	−1 (5)	Zn49—N330—C390—C389	−174 (2)
C308—N302—C306—N303	0 (3)	Zn49—N330—C386—C387	176 (2)
C308—N302—C306—C303	178.5 (18)	Zn43—N307—C319—C320	−178.9 (18)
C308—N304—C307—N303	2 (3)	Zn43—N307—C323—C322	−176 (3)
C308—N304—C307—C309	−170 (2)	Zn43—N306—C314—C315	172 (2)
C308—C316—C317—C318	−177 (2)	Zn43—N306—C318—C317	−173 (2)
C308—C316—C315—C314	177 (2)	Zn45—N319—C355—C356	171.8 (14)
C324—N309—C325—N310	−3 (3)	Zn45—N319—C359—C358	−171 (2)
C324—N309—C325—C327	169.7 (17)	Zn45—N318—C354—C353	−171 (2)
C324—N308—C326—N310	−2 (3)	Zn45—N318—C350—C351	171 (3)
C324—N308—C326—C334	176.7 (18)	Zn42—N305—C312—C313	175 (2)
C324—C321—C320—C319	179 (2)	Zn42—N305—C311—C310	−177 (2)
C324—C321—C322—C323	−175 (3)	Zn42^vi—N335—C402—C403	178 (3)
C388—C387—C386—N330	−4 (4)	Zn42^vi—N335—C401—C400	−176 (3)
N324—C372—C371—C370	1 (4)	Zn41—N301—C305—C304	174 (2)
C325—N309—C324—N308	6 (3)	Zn41—N301—C301—C302	−172 (2)
C325—N309—C324—C321	−173.7 (17)	Zn41^iv—N311—C329—C328	−172.4 (16)
C325—N310—C326—N308	4 (3)	Zn41^iv—N311—C330—C331	176 (3)
C325—N310—C326—C334	−174.5 (18)	Zn56—N317—C347—C346	−143 (3)
C325—C327—C328—C329	174 (2)	Zn56—N317—C348—C349	135 (3)
C325—C327—C331—C330	−174 (3)	Zn44—N313—C341—C340	178.8 (19)
C395—N331—C391—C392	−9 (4)	Zn44—N313—C337—C338	180 (2)
C395—C394—C393—C396	−176.4 (17)	Zn44—N312—C336—C335	175 (3)
C395—C394—C393—C392	−3 (3)	Zn44—N312—C332—C333	179 (3)
C384—N329—C383—C382	2 (4)	Zn51—N301—C305—C304	153 (3)
C384—C385—C381—C379	180 (2)	Zn51—N301—C301—C302	−145 (4)
C384—C385—C381—C382	−1 (4)	Zn51^iv—N311—C329—C328	−168 (7)
C307—N303—C306—N302	2 (3)	Zn51^iv—N311—C330—C331	177 (4)
C307—N303—C306—C303	−176.5 (18)	Zn26—N307—C319—C320	175 (3)
C307—N304—C308—N302	1 (3)	Zn26—N307—C323—C322	−168 (4)
C307—N304—C308—C316	−177 (2)	Zn26—N306—C314—C315	147 (4)
C307—C309—C310—C311	−178 (3)	Zn26—N306—C318—C317	−151 (4)
C307—C309—C313—C312	176 (2)	Zn55—N319—C355—C356	−167 (6)
C347—N317—C348—C349	−5 (4)	Zn55—N319—C359—C358	174 (4)
C394—C393—C392—C391	−1 (4)	C10A—C9A—C8A—O2A	180 (2)
C381—C385—C384—N329	4 (4)	C10A—C9A—C8A—C7A	−2 (3)
C373—N325—C377—C376	0 (4)	Zn47—N325—C373—C374	−176 (2)
C316—C317—C318—N306	1 (4)	Zn47—N325—C377—C376	−180 (100)
C349—C345—C346—C347	0 (4)	Zn47—N324—C372—C371	172 (2)
C349—C345—C343—N315	179 (2)	Zn47—N324—C368—C369	−169.8 (19)
C349—C345—C343—N316	1 (4)	Zn57—N325—C373—C374	−179 (4)
C304—C303—C302—C301	3 (4)	Zn57—N325—C377—C376	−177 (4)
C340—C339—C342—N315	−174 (2)	Zn57—N324—C372—C371	−177 (4)
C340—C339—C342—N314	10 (3)	Zn57—N324—C368—C369	178 (3)
C340—C339—C338—C337	−2 (4)	C15A—O3A—C12A—C11A	3 (3)
C348—N317—C347—C346	4 (4)	C15A—O3A—C12A—C7A	−176 (2)
C348—C349—C345—C346	−1 (4)	Zn61—N301—C305—C304	−137 (4)
C348—C349—C345—C343	−180 (3)	Zn61—N301—C301—C302	140 (4)
C352—C351—C350—N318	−1 (5)	C808—C807—C812—C811	−54 (5)
C355—N319—C359—C358	2 (4)	C807—C808—C809—C810	−54 (5)
C355—N319—Zn55—I509	−3 (7)	C807—C812—C811—C810	53 (5)
C355—N319—Zn55—I510	176 (3)	C812—C811—C810—C809	−52 (5)
C393—C396—N333—C397	179.2 (15)	C811—C810—C809—C808	53 (5)
C365—N323—C366—C367	7 (3)	C809—C808—C807—C812	55 (5)
C380—N328—C379—N327	−3 (3)	C806—C805—C804—C803	56 (4)
C380—N328—C379—C381	−177.0 (19)	C805—C806—C801—C802	56 (4)
C380—N326—C378—N327	−3 (3)	C805—C804—C803—C802	−57 (4)
C380—N326—C378—C375	171.7 (19)	C804—C803—C802—C801	58 (4)
C380—C388—C389—C390	−178 (2)	C803—C802—C801—C806	−58 (4)
C380—C388—C387—C386	178 (2)	C801—C806—C805—C804	−55 (5)

Symmetry codes: (i) x, −y+2, z−1/2; (ii) x, −y+1, z−1/2; (iii) x−1/2, −y+5/2, z−1/2; (iv) x, −y+2, z+1/2; (v) x, −y+1, z+1/2; (vi) x+1/2, −y+5/2, z+1/2.

catena-[bis(mu-2,4,6-tri(pyridin-4-yl)-1,3,5-triazine)-hexachloro-tri-zinc (25_1_24b)

Crystal data

C36H24I6N12Zn3	F(000) = 5856
Mr = 1582.18	Dx = 1.361 Mg m^−3
Monoclinic, C2/c	Cu Kα radiation, λ = 1.54184 Å
a = 34.4567 (17) Å	Cell parameters from 7111 reflections
b = 15.0045 (4) Å	θ = 3.0–67.7°
c = 30.444 (2) Å	µ = 20.13 mm^−1
β = 101.219 (6)°	T = 100 K
V = 15438.9 (14) Å^3	Block, colourless
Z = 8	0.2 × 0.11 × 0.04 mm

Data collection

Rigaku 007HF equipped with Varimax confocal mirrors and a UG2 goniometer and HyPix 6000HE detector diffractometer	14055 independent reflections
Radiation source: Rotating anode, Rigaku 007 HF	8775 reflections with I > 2σ(I)
Varimax focusing mirrors monochromator	Rint = 0.060
Detector resolution: 10 pixels mm^-1	θmax = 68.3°, θmin = 2.6°
profile data from ω–scans	h = −41→35
Absorption correction: analytical CrysAlisPro 1.171.41.122a (Rigaku Oxford Diffraction, 2021) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.	k = −18→15
Tmin = 0.123, Tmax = 0.469	l = −36→36
51251 measured reflections

Refinement

Refinement on F^2	Primary atom site location: dual
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.079	H-atom parameters constrained
wR(F^2) = 0.277	w = 1/[σ^2(Fo^2) + (0.1744P)^2] where P = (Fo^2 + 2Fc^2)/3
S = 1.09	(Δ/σ)max = 0.002
14055 reflections	Δρmax = 1.05 e Å^−3
625 parameters	Δρmin = −0.73 e Å^−3
27 restraints

Special details

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 (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
I304	0.47851 (18)	0.3517 (5)	0.3714 (2)	0.195 (3)	0.4304
I303	0.37809 (18)	0.2688 (3)	0.4388 (2)	0.197 (3)	0.4304
I502	0.1279 (5)	0.2756 (13)	0.0584 (6)	0.080*	0.0336 (15)
I501	0.1676 (6)	0.4677 (13)	−0.0341 (5)	0.080*	0.0336 (15)
I305	0.26919 (14)	0.7649 (3)	0.71178 (13)	0.1017 (9)	0.4206
I306	0.37568 (17)	0.8415 (3)	0.80916 (17)	0.1170 (12)	0.4206
Zn32	0.41938 (13)	0.3784 (3)	0.40678 (19)	0.078 (3)	0.4304
Zn51	0.1422 (10)	0.4335 (18)	0.0365 (6)	0.080*	0.0336 (15)
Zn33	0.32972 (17)	0.8602 (4)	0.7325 (2)	0.0861 (19)	0.4206
N304	0.31929 (19)	0.6808 (4)	0.2502 (3)	0.085 (2)
N302	0.2803 (2)	0.5520 (4)	0.2263 (3)	0.087 (2)
N309	0.4801 (2)	0.7714 (5)	0.5262 (2)	0.087 (2)
N308	0.4279 (2)	0.7231 (5)	0.5609 (3)	0.091 (2)
N307	0.4357 (3)	0.4807 (5)	0.4526 (3)	0.089 (2)
N306	0.3801 (2)	0.4502 (4)	0.3592 (3)	0.091 (2)
N303	0.2667 (2)	0.6896 (4)	0.1876 (3)	0.092 (2)
N310	0.4620 (2)	0.8568 (5)	0.5847 (3)	0.091 (2)
N311	0.5810 (3)	1.0104 (5)	0.5507 (4)	0.108 (3)
C327	0.5172 (3)	0.9012 (5)	0.5513 (4)	0.084 (3)
N301	0.1700 (2)	0.4697 (4)	0.1011 (3)	0.111 (3)
N305	0.3132 (3)	1.0053 (5)	0.2226 (5)	0.127 (4)
C320	0.4725 (3)	0.6124 (5)	0.4764 (3)	0.083 (3)
H320	0.493242	0.652265	0.473538	0.099*
C321	0.4474 (3)	0.6298 (6)	0.5053 (3)	0.080 (2)
C326	0.4342 (3)	0.7966 (5)	0.5867 (3)	0.084 (2)
C319	0.4663 (3)	0.5338 (6)	0.4512 (3)	0.088 (2)
H319	0.484451	0.517994	0.432729	0.106*
C325	0.4848 (3)	0.8391 (5)	0.5539 (3)	0.083 (2)
C303	0.2301 (3)	0.5587 (5)	0.1601 (4)	0.092 (3)
C306	0.2608 (3)	0.6033 (5)	0.1922 (3)	0.094 (3)
C324	0.4522 (3)	0.7140 (5)	0.5322 (3)	0.082 (2)
C307	0.2951 (3)	0.7255 (5)	0.2174 (4)	0.093 (3)
N312	0.3582 (4)	0.8419 (5)	0.6794 (5)	0.129 (4)
C308	0.3094 (2)	0.5939 (4)	0.2530 (3)	0.082 (2)
C329	0.5661 (3)	0.9626 (6)	0.5151 (4)	0.096 (3)
H329	0.577102	0.966941	0.488879	0.115*
C316	0.3346 (2)	0.5423 (5)	0.2902 (3)	0.084 (2)
C328	0.5348 (3)	0.9065 (6)	0.5157 (4)	0.098 (3)
H328	0.525240	0.870415	0.490222	0.117*
C314	0.3511 (3)	0.4107 (5)	0.3315 (4)	0.108 (4)
H314	0.346336	0.349338	0.336130	0.130*
C309	0.3019 (3)	0.8228 (5)	0.2175 (4)	0.094 (3)
C334	0.4082 (3)	0.8119 (6)	0.6190 (4)	0.091 (3)
C305	0.1920 (3)	0.4274 (6)	0.1356 (4)	0.118 (4)
H305	0.186668	0.366176	0.139853	0.142*
C315	0.3272 (3)	0.4536 (5)	0.2959 (4)	0.108 (4)
H315	0.306603	0.423109	0.276352	0.130*
C323	0.4135 (5)	0.4940 (8)	0.4804 (6)	0.129 (5)
H323	0.394370	0.450076	0.483463	0.155*
C304	0.2218 (3)	0.4673 (5)	0.1654 (4)	0.110 (4)
H304	0.236777	0.434026	0.189378	0.132*
C301	0.1780 (3)	0.5563 (7)	0.0954 (4)	0.120 (4)
H301	0.163677	0.586789	0.070060	0.144*
C310	0.2763 (3)	0.8778 (6)	0.1901 (5)	0.119 (4)
H310	0.254277	0.855032	0.169509	0.143*
C322	0.4162 (4)	0.5749 (8)	0.5083 (4)	0.117 (4)
H322	0.397705	0.588052	0.526863	0.141*
C311	0.2845 (4)	0.9716 (7)	0.1940 (6)	0.129 (5)
H311	0.267751	1.010994	0.174408	0.155*
C312	0.3367 (4)	0.9533 (7)	0.2456 (7)	0.147 (6)
H312	0.359417	0.978951	0.263992	0.176*
C318	0.3853 (4)	0.5347 (7)	0.3535 (5)	0.143 (6)
H318	0.405169	0.564384	0.374307	0.171*
C302	0.2063 (3)	0.6023 (6)	0.1251 (4)	0.124 (5)
H302	0.209434	0.664624	0.121309	0.148*
C317	0.3637 (4)	0.5841 (6)	0.3190 (5)	0.134 (5)
H317	0.369198	0.645461	0.315559	0.161*
C331	0.5319 (4)	0.9512 (11)	0.5908 (6)	0.153 (6)
H331	0.521158	0.948165	0.617214	0.183*
C332	0.3497 (6)	0.7845 (10)	0.6460 (7)	0.155 (6)
H332	0.326091	0.750699	0.644233	0.186*
C313	0.3331 (3)	0.8615 (6)	0.2472 (5)	0.121 (4)
H313	0.351252	0.826499	0.267675	0.145*
C335	0.4170 (4)	0.8760 (9)	0.6511 (7)	0.140 (5)
H335	0.438776	0.915299	0.652290	0.168*
C336	0.3912 (5)	0.8804 (12)	0.6830 (7)	0.150 (6)
H336	0.399881	0.915286	0.709069	0.180*
C333	0.3712 (4)	0.7690 (7)	0.6141 (5)	0.121 (4)
H333	0.361819	0.730888	0.589394	0.145*
I302	0.11354 (5)	0.26014 (5)	0.08658 (8)	0.1885 (10)	0.9147 (18)
Zn31	0.12906 (5)	0.40607 (10)	0.05330 (8)	0.1225 (8)	0.9147 (18)
I301	0.15185 (4)	0.42329 (15)	−0.02022 (7)	0.1876 (9)	0.9147 (18)
I405	0.2577 (2)	0.7778 (4)	0.6923 (2)	0.130 (2)	0.3262
Zn43	0.3194 (4)	0.8640 (10)	0.7214 (5)	0.182 (9)	0.3262
I406	0.3615 (3)	0.8312 (5)	0.7992 (2)	0.152 (4)	0.3262
I404	0.47574 (7)	0.3501 (2)	0.36583 (6)	0.0845 (6)	0.5428
I403	0.38430 (8)	0.26200 (16)	0.44504 (9)	0.0876 (5)	0.5428
Zn42	0.41955 (15)	0.3779 (3)	0.40628 (14)	0.107 (3)	0.5428
I503	0.3577 (8)	0.287 (2)	0.4444 (9)	0.080*	0.0268
I504	0.4592 (8)	0.325 (2)	0.3862 (10)	0.080*	0.0268
Zn52	0.4027 (7)	0.395 (3)	0.4157 (6)	0.080*	0.0268
I505	0.2449 (2)	0.7853 (6)	0.6661 (3)	0.172 (4)	0.2532
I506	0.3444 (4)	0.7984 (4)	0.7778 (4)	0.213 (5)	0.2532
Zn53	0.3152 (4)	0.8484 (10)	0.7098 (10)	0.162 (7)	0.2532
I401	0.1529 (3)	0.4161 (8)	0.0113 (5)	0.080*	0.0517 (12)
I402	0.1162 (4)	0.2539 (9)	0.1143 (4)	0.080*	0.0517 (12)
Zn41	0.1314 (7)	0.4007 (17)	0.0882 (9)	0.080*	0.0517 (12)
C330	0.5652 (5)	1.0070 (12)	0.5862 (6)	0.160 (7)
H330	0.576258	1.043819	0.610870	0.193*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
I304	0.186 (5)	0.130 (4)	0.234 (6)	0.089 (3)	−0.045 (4)	−0.026 (3)
I303	0.227 (5)	0.066 (2)	0.233 (5)	−0.053 (2)	−0.117 (3)	0.030 (2)
I305	0.1212 (18)	0.0458 (10)	0.133 (2)	−0.0157 (10)	0.0121 (15)	−0.0087 (13)
I306	0.165 (2)	0.0548 (12)	0.1099 (15)	0.0102 (13)	−0.0257 (14)	0.0101 (10)
Zn32	0.065 (3)	0.043 (4)	0.118 (5)	0.005 (2)	0.001 (3)	0.012 (3)
Zn33	0.107 (3)	0.030 (3)	0.112 (2)	0.001 (2)	0.000 (3)	0.0009 (19)
N304	0.080 (4)	0.032 (3)	0.125 (5)	0.006 (3)	−0.025 (4)	−0.005 (3)
N302	0.082 (4)	0.035 (3)	0.121 (5)	0.008 (3)	−0.034 (4)	−0.006 (3)
N309	0.087 (4)	0.067 (4)	0.089 (4)	−0.004 (3)	−0.025 (4)	−0.009 (4)
N308	0.094 (5)	0.058 (4)	0.103 (5)	−0.013 (3)	−0.026 (5)	−0.007 (4)
N307	0.096 (5)	0.064 (4)	0.095 (5)	−0.010 (4)	−0.016 (4)	−0.006 (4)
N306	0.093 (4)	0.048 (3)	0.112 (5)	0.013 (3)	−0.027 (4)	0.001 (4)
N303	0.089 (4)	0.049 (3)	0.121 (5)	0.014 (3)	−0.022 (4)	0.011 (4)
N310	0.090 (4)	0.055 (4)	0.112 (5)	−0.007 (3)	−0.020 (4)	−0.004 (4)
N311	0.090 (5)	0.059 (4)	0.156 (8)	−0.017 (4)	−0.023 (5)	0.008 (5)
C327	0.085 (5)	0.041 (4)	0.108 (6)	−0.001 (3)	−0.025 (5)	−0.008 (4)
N301	0.100 (5)	0.049 (3)	0.149 (7)	0.029 (3)	−0.066 (5)	−0.030 (4)
N305	0.133 (7)	0.045 (4)	0.190 (10)	−0.010 (5)	−0.002 (7)	0.000 (6)
C320	0.077 (4)	0.043 (4)	0.108 (6)	−0.010 (3)	−0.033 (5)	0.002 (4)
C321	0.079 (5)	0.063 (5)	0.083 (5)	0.002 (4)	−0.022 (4)	−0.003 (4)
C326	0.080 (5)	0.058 (4)	0.098 (5)	0.015 (4)	−0.019 (5)	0.001 (4)
C319	0.076 (5)	0.076 (5)	0.098 (5)	0.001 (4)	−0.022 (4)	−0.007 (5)
C325	0.080 (5)	0.056 (4)	0.097 (5)	−0.014 (4)	−0.023 (5)	0.004 (4)
C303	0.080 (5)	0.047 (4)	0.133 (7)	0.013 (3)	−0.020 (5)	−0.005 (5)
C306	0.109 (6)	0.043 (4)	0.108 (6)	0.021 (4)	−0.035 (5)	−0.003 (4)
C324	0.086 (5)	0.051 (4)	0.095 (5)	−0.015 (4)	−0.022 (5)	0.012 (4)
C307	0.101 (6)	0.033 (3)	0.130 (7)	0.006 (4)	−0.017 (6)	−0.003 (4)
N312	0.172 (10)	0.040 (4)	0.188 (11)	0.002 (5)	0.069 (9)	−0.002 (5)
C308	0.081 (4)	0.033 (3)	0.118 (6)	0.004 (3)	−0.017 (4)	−0.006 (4)
C329	0.094 (5)	0.062 (5)	0.117 (7)	−0.007 (4)	−0.018 (5)	−0.004 (5)
C316	0.087 (5)	0.042 (3)	0.104 (5)	0.006 (3)	−0.028 (4)	−0.005 (4)
C328	0.094 (6)	0.057 (5)	0.123 (8)	−0.016 (4)	−0.024 (6)	−0.013 (5)
C314	0.131 (7)	0.039 (4)	0.120 (7)	−0.008 (4)	−0.062 (6)	−0.002 (4)
C309	0.102 (6)	0.031 (3)	0.134 (7)	0.005 (3)	−0.016 (5)	0.004 (4)
C334	0.081 (5)	0.061 (5)	0.119 (7)	0.009 (4)	−0.011 (5)	0.008 (5)
C305	0.106 (6)	0.051 (4)	0.162 (10)	0.010 (4)	−0.059 (7)	−0.009 (6)
C315	0.117 (7)	0.042 (4)	0.128 (7)	−0.005 (4)	−0.065 (6)	0.000 (5)
C323	0.139 (10)	0.074 (7)	0.156 (11)	−0.023 (7)	−0.014 (10)	−0.021 (8)
C304	0.108 (6)	0.043 (4)	0.148 (8)	0.001 (4)	−0.055 (6)	0.000 (5)
C301	0.117 (7)	0.067 (5)	0.144 (9)	0.024 (5)	−0.052 (7)	−0.009 (6)
C310	0.107 (6)	0.044 (4)	0.184 (12)	0.010 (4)	−0.027 (7)	0.021 (6)
C322	0.134 (8)	0.093 (7)	0.122 (8)	−0.058 (7)	0.017 (7)	−0.029 (7)
C311	0.128 (9)	0.054 (5)	0.193 (13)	0.029 (6)	0.003 (9)	0.033 (7)
C312	0.136 (9)	0.053 (5)	0.232 (17)	−0.018 (6)	−0.016 (10)	0.001 (8)
C318	0.142 (9)	0.061 (5)	0.171 (11)	0.007 (5)	−0.102 (9)	−0.008 (6)
C302	0.125 (7)	0.049 (4)	0.154 (9)	0.008 (5)	−0.079 (7)	−0.006 (5)
C317	0.142 (9)	0.053 (5)	0.163 (10)	−0.016 (5)	−0.077 (8)	0.018 (6)
C331	0.136 (10)	0.134 (11)	0.190 (14)	−0.072 (9)	0.035 (10)	−0.068 (11)
C332	0.172 (14)	0.097 (9)	0.195 (16)	−0.014 (9)	0.035 (13)	−0.034 (11)
C313	0.116 (7)	0.051 (5)	0.172 (11)	0.006 (5)	−0.035 (7)	−0.001 (6)
C335	0.110 (8)	0.104 (9)	0.207 (15)	−0.015 (7)	0.035 (10)	−0.039 (10)
C336	0.142 (11)	0.121 (11)	0.178 (14)	0.017 (10)	0.010 (11)	−0.050 (11)
C333	0.135 (9)	0.072 (6)	0.158 (11)	−0.012 (6)	0.033 (9)	−0.026 (7)
I302	0.1728 (11)	0.0530 (4)	0.272 (2)	−0.0040 (4)	−0.1248 (13)	−0.0094 (7)
Zn31	0.0919 (9)	0.0666 (8)	0.1734 (18)	0.0271 (7)	−0.0625 (11)	−0.0399 (10)
I301	0.1137 (7)	0.248 (2)	0.1773 (14)	0.0416 (10)	−0.0318 (8)	−0.1149 (14)
I405	0.164 (7)	0.052 (3)	0.180 (7)	−0.041 (3)	0.050 (5)	−0.045 (4)
Zn43	0.308 (19)	0.031 (5)	0.238 (18)	0.027 (7)	0.131 (13)	−0.009 (8)
I406	0.237 (10)	0.083 (5)	0.145 (5)	0.079 (6)	0.058 (6)	0.027 (4)
I404	0.0855 (9)	0.0789 (12)	0.0778 (6)	0.0198 (8)	−0.0117 (7)	0.0016 (8)
I403	0.1038 (10)	0.0473 (8)	0.0994 (8)	−0.0087 (7)	−0.0102 (9)	0.0045 (7)
Zn42	0.134 (5)	0.058 (4)	0.092 (3)	0.010 (3)	−0.065 (3)	−0.019 (2)
I505	0.132 (4)	0.087 (3)	0.319 (11)	−0.061 (3)	0.099 (6)	−0.101 (6)
I506	0.274 (9)	0.069 (3)	0.295 (12)	0.014 (4)	0.053 (8)	0.034 (5)
Zn53	0.140 (9)	0.024 (4)	0.36 (2)	−0.012 (4)	0.140 (11)	−0.038 (7)
C330	0.158 (12)	0.169 (15)	0.143 (11)	−0.111 (12)	0.001 (10)	−0.051 (11)

Geometric parameters (Å, º)

I304—Zn32	2.515 (7)	C307—C309	1.478 (10)
I303—Zn32	2.493 (7)	N312—C332	1.32 (2)
I502—Zn51	2.535 (19)	N312—C336	1.26 (2)
I501—Zn51	2.527 (18)	N312—Zn43	2.049 (18)
I305—Zn33	2.506 (7)	N312—Zn53	1.90 (2)
I306—Zn33	2.569 (6)	C308—C316	1.502 (11)
Zn32—N307	2.077 (10)	C329—H329	0.9500
Zn32—N306	2.079 (8)	C329—C328	1.372 (14)
Zn51—N311^i	2.39 (4)	C316—C315	1.373 (12)
Zn51—N301	2.085 (19)	C316—C317	1.351 (13)
Zn33—N305^ii	2.103 (11)	C328—H328	0.9500
Zn33—N312	2.065 (15)	C314—H314	0.9500
N304—C307	1.350 (11)	C314—C315	1.387 (12)
N304—C308	1.354 (10)	C309—C310	1.367 (13)
N302—C306	1.360 (11)	C309—C313	1.390 (14)
N302—C308	1.321 (10)	C334—C335	1.361 (18)
N309—C325	1.311 (12)	C334—C333	1.409 (16)
N309—C324	1.329 (12)	C305—H305	0.9500
N308—C326	1.346 (11)	C305—C304	1.368 (13)
N308—C324	1.332 (13)	C315—H315	0.9500
N307—C319	1.328 (13)	C323—H323	0.9500
N307—C323	1.261 (18)	C323—C322	1.475 (18)
N307—Zn42	2.091 (9)	C304—H304	0.9500
N307—Zn52	1.93 (2)	C301—H301	0.9500
N306—C314	1.318 (11)	C301—C302	1.378 (13)
N306—C318	1.297 (13)	C310—H310	0.9500
N306—Zn42	2.077 (8)	C310—C311	1.436 (15)
N306—Zn52	1.93 (2)	C322—H322	0.9500
N303—C306	1.322 (11)	C311—H311	0.9500
N303—C307	1.313 (12)	C312—H312	0.9500
N310—C326	1.328 (12)	C312—C313	1.385 (15)
N310—C325	1.359 (13)	C318—H318	0.9500
N311—C329	1.320 (14)	C318—C317	1.378 (15)
N311—Zn31^iii	2.065 (8)	C302—H302	0.9500
N311—Zn41^iii	2.31 (3)	C317—H317	0.9500
N311—C330	1.302 (19)	C331—H331	0.9500
C327—C325	1.467 (13)	C331—C330	1.448 (19)
C327—C328	1.344 (16)	C332—H332	0.9500
C327—C331	1.424 (17)	C332—C333	1.35 (2)
N301—C305	1.331 (13)	C313—H313	0.9500
N301—C301	1.347 (14)	C335—H335	0.9500
N301—Zn31	2.055 (7)	C335—C336	1.44 (2)
N301—Zn41	1.67 (3)	C336—H336	0.9500
N305—C311	1.288 (17)	C333—H333	0.9500
N305—C312	1.238 (17)	I302—Zn31	2.513 (3)
N305—Zn43^iv	1.974 (17)	Zn31—I301	2.525 (3)
N305—Zn53^iv	2.232 (16)	I405—Zn43	2.497 (14)
C320—H320	0.9500	Zn43—I406	2.575 (16)
C320—C321	1.373 (14)	I404—Zn42	2.523 (6)
C320—C319	1.400 (13)	I403—Zn42	2.539 (6)
C321—C324	1.496 (13)	I503—Zn52	2.512 (17)
C321—C322	1.372 (14)	I504—Zn52	2.524 (18)
C326—C334	1.473 (15)	I505—Zn53	2.697 (19)
C319—H319	0.9500	I506—Zn53	2.25 (3)
C303—C306	1.454 (12)	I401—Zn41	2.60 (3)
C303—C304	1.417 (12)	I402—Zn41	2.43 (3)
C303—C302	1.377 (13)	C330—H330	0.9500
I303—Zn32—I304	129.4 (3)	C317—C316—C315	120.1 (8)
N307—Zn32—I304	105.6 (4)	C327—C328—C329	121.8 (10)
N307—Zn32—I303	109.0 (4)	C327—C328—H328	119.1
N307—Zn32—N306	98.0 (4)	C329—C328—H328	119.1
N306—Zn32—I304	104.8 (4)	N306—C314—H314	118.2
N306—Zn32—I303	105.7 (3)	N306—C314—C315	123.6 (7)
I501—Zn51—I502	122.1 (11)	C315—C314—H314	118.2
N311^i—Zn51—I502	93.3 (10)	C310—C309—C307	120.7 (8)
N311^i—Zn51—I501	123.2 (12)	C310—C309—C313	118.0 (8)
N301—Zn51—I502	94.1 (9)	C313—C309—C307	121.2 (8)
N301—Zn51—I501	125.4 (13)	C335—C334—C326	120.7 (10)
N301—Zn51—N311^i	89.8 (10)	C335—C334—C333	118.0 (12)
I305—Zn33—I306	120.1 (3)	C333—C334—C326	120.8 (10)
N305^ii—Zn33—I305	108.8 (4)	N301—C305—H305	118.2
N305^ii—Zn33—I306	109.6 (5)	N301—C305—C304	123.5 (9)
N312—Zn33—I305	103.1 (5)	C304—C305—H305	118.2
N312—Zn33—I306	113.2 (5)	C316—C315—C314	116.9 (7)
N312—Zn33—N305^ii	99.9 (5)	C316—C315—H315	121.6
C307—N304—C308	113.5 (6)	C314—C315—H315	121.6
C308—N302—C306	113.8 (7)	N307—C323—H323	118.7
C325—N309—C324	114.6 (9)	N307—C323—C322	122.6 (12)
C324—N308—C326	114.6 (8)	C322—C323—H323	118.7
C319—N307—Zn32	122.4 (8)	C303—C304—H304	120.3
C319—N307—Zn42	122.0 (8)	C305—C304—C303	119.4 (9)
C319—N307—Zn52	139.8 (12)	C305—C304—H304	120.3
C323—N307—Zn32	116.5 (7)	N301—C301—H301	118.8
C323—N307—C319	120.9 (10)	N301—C301—C302	122.5 (9)
C323—N307—Zn42	116.9 (7)	C302—C301—H301	118.8
C323—N307—Zn52	97.5 (11)	C309—C310—H310	121.6
C314—N306—Zn32	121.5 (5)	C309—C310—C311	116.7 (10)
C314—N306—Zn42	121.3 (5)	C311—C310—H310	121.6
C314—N306—Zn52	120.1 (11)	C321—C322—C323	114.7 (13)
C318—N306—Zn32	120.9 (6)	C321—C322—H322	122.7
C318—N306—C314	117.4 (7)	C323—C322—H322	122.7
C318—N306—Zn42	121.1 (6)	N305—C311—C310	123.5 (10)
C318—N306—Zn52	120.0 (11)	N305—C311—H311	118.2
C307—N303—C306	116.1 (7)	C310—C311—H311	118.2
C326—N310—C325	114.7 (8)	N305—C312—H312	116.8
C329—N311—Zn51^iii	105.0 (10)	N305—C312—C313	126.4 (12)
C329—N311—Zn31^iii	122.9 (10)	C313—C312—H312	116.8
C329—N311—Zn41^iii	149.0 (11)	N306—C318—H318	117.9
Zn31^iii—N311—Zn51^iii	20.5 (5)	N306—C318—C317	124.2 (8)
Zn31^iii—N311—Zn41^iii	27.2 (6)	C317—C318—H318	117.9
C330—N311—Zn51^iii	133.7 (9)	C303—C302—C301	120.5 (9)
C330—N311—C329	120.1 (9)	C303—C302—H302	119.8
C330—N311—Zn31^iii	117.0 (8)	C301—C302—H302	119.8
C330—N311—Zn41^iii	90.5 (9)	C316—C317—C318	117.8 (9)
C328—C327—C325	123.3 (8)	C316—C317—H317	121.1
C328—C327—C331	120.5 (10)	C318—C317—H317	121.1
C331—C327—C325	116.0 (11)	C327—C331—H331	123.8
C305—N301—Zn51	134.9 (10)	C327—C331—C330	112.5 (15)
C305—N301—C301	117.5 (7)	C330—C331—H331	123.8
C305—N301—Zn31	123.0 (6)	N312—C332—H332	116.8
C305—N301—Zn41	101.2 (11)	N312—C332—C333	126.4 (16)
C301—N301—Zn51	101.4 (10)	C333—C332—H332	116.8
C301—N301—Zn31	119.2 (6)	C309—C313—C312	117.1 (10)
C301—N301—Zn41	137.9 (10)	C309—C313—H313	121.4
Zn33^iv—N305—Zn53^iv	20.7 (8)	C312—C313—H313	121.4
C311—N305—Zn33^iv	128.6 (8)	C334—C335—H335	122.1
C311—N305—Zn43^iv	116.6 (9)	C334—C335—C336	115.8 (13)
C311—N305—Zn53^iv	108.2 (10)	C336—C335—H335	122.1
C312—N305—Zn33^iv	113.3 (9)	N312—C336—C335	125.8 (15)
C312—N305—C311	117.9 (9)	N312—C336—H336	117.1
C312—N305—Zn43^iv	125.2 (10)	C335—C336—H336	117.1
C312—N305—Zn53^iv	132.8 (10)	C334—C333—H333	121.4
C321—C320—H320	121.2	C332—C333—C334	117.2 (13)
C321—C320—C319	117.6 (8)	C332—C333—H333	121.4
C319—C320—H320	121.2	N311^i—Zn31—I302	108.2 (3)
C320—C321—C324	119.7 (8)	N311^i—Zn31—I301	106.8 (4)
C320—C321—C322	121.8 (9)	N301—Zn31—N311^i	100.3 (3)
C322—C321—C324	118.4 (11)	N301—Zn31—I302	106.8 (3)
N308—C326—C334	117.9 (9)	N301—Zn31—I301	107.0 (3)
N310—C326—N308	124.6 (10)	I302—Zn31—I301	125.00 (9)
N310—C326—C334	117.6 (8)	N305^ii—Zn43—N312	105.0 (8)
N307—C319—C320	121.7 (10)	N305^ii—Zn43—I405	115.8 (8)
N307—C319—H319	119.2	N305^ii—Zn43—I406	102.5 (7)
C320—C319—H319	119.2	N312—Zn43—I405	107.9 (7)
N309—C325—N310	125.4 (8)	N312—Zn43—I406	102.9 (7)
N309—C325—C327	117.2 (10)	I405—Zn43—I406	121.1 (7)
N310—C325—C327	117.4 (8)	N307—Zn42—I404	108.8 (4)
C304—C303—C306	120.3 (8)	N307—Zn42—I403	106.3 (3)
C302—C303—C306	123.1 (8)	N306—Zn42—N307	97.6 (3)
C302—C303—C304	116.4 (8)	N306—Zn42—I404	102.2 (3)
N302—C306—C303	116.0 (7)	N306—Zn42—I403	111.7 (3)
N303—C306—N302	124.8 (7)	I404—Zn42—I403	126.5 (2)
N303—C306—C303	119.1 (7)	N307—Zn52—N306	108.7 (18)
N309—C324—C321	118.6 (10)	N307—Zn52—I503	124.2 (13)
N308—C324—N309	126.0 (9)	N307—Zn52—I504	94.4 (13)
N308—C324—C321	115.4 (8)	N306—Zn52—I503	114.6 (12)
N304—C307—C309	114.4 (7)	N306—Zn52—I504	93.9 (13)
N303—C307—N304	125.2 (7)	I503—Zn52—I504	115.4 (17)
N303—C307—C309	120.3 (8)	N305^ii—Zn53—I505	112.1 (8)
C332—N312—Zn33	128.3 (12)	N305^ii—Zn53—I506	101.0 (10)
C332—N312—Zn43	120.8 (13)	N312—Zn53—N305^ii	100.9 (8)
C332—N312—Zn53	109.4 (13)	N312—Zn53—I505	116.9 (12)
C336—N312—Zn33	115.4 (12)	N312—Zn53—I506	100.4 (10)
C336—N312—C332	115.2 (15)	I506—Zn53—I505	122.4 (8)
C336—N312—Zn43	124.0 (12)	N311^i—Zn41—I401	79.8 (9)
C336—N312—Zn53	135.3 (13)	N311^i—Zn41—I402	119.8 (11)
N304—C308—C316	115.3 (6)	N301—Zn41—N311^i	104.3 (12)
N302—C308—N304	126.1 (7)	N301—Zn41—I401	78.7 (10)
N302—C308—C316	118.6 (6)	N301—Zn41—I402	134.1 (14)
N311—C329—H329	119.8	I402—Zn41—I401	119.4 (11)
N311—C329—C328	120.3 (12)	N311—C330—C331	124.7 (12)
C328—C329—H329	119.8	N311—C330—H330	117.6
C315—C316—C308	120.0 (7)	C331—C330—H330	117.6
C317—C316—C308	119.9 (7)
Zn32—N307—C319—C320	167.4 (6)	C308—N302—C306—C303	176.1 (10)
Zn32—N307—C323—C322	−166.6 (10)	C308—C316—C315—C314	−178.7 (11)
Zn32—N306—C314—C315	−172.0 (10)	C308—C316—C317—C318	178.0 (13)
Zn32—N306—C318—C317	171.2 (14)	C329—N311—C330—C331	2 (3)
Zn51^iii—N311—C329—C328	167.2 (9)	C328—C327—C325—N309	18.3 (12)
Zn51^iii—N311—C330—C331	−164.1 (15)	C328—C327—C325—N310	−161.3 (8)
Zn51—N301—C305—C304	147.2 (16)	C328—C327—C331—C330	2 (2)
Zn51—N301—C301—C302	−160.2 (16)	C314—N306—C318—C317	−3 (2)
Zn33^iv—N305—C311—C310	179.2 (12)	C309—C310—C311—N305	−3 (2)
Zn33^iv—N305—C312—C313	178.2 (16)	C334—C335—C336—N312	−13 (3)
Zn33—N312—C332—C333	−173.5 (13)	C305—N301—C301—C302	−4 (2)
Zn33—N312—C336—C335	178.4 (14)	C305—N301—Zn41—N311^i	157.2 (11)
N304—C307—C309—C310	−171.3 (12)	C305—N301—Zn41—I401	−126.6 (9)
N304—C307—C309—C313	5.0 (17)	C305—N301—Zn41—I402	−6 (2)
N304—C308—C316—C315	−179.8 (11)	C315—C316—C317—C318	0 (2)
N304—C308—C316—C317	2.4 (16)	C323—N307—C319—C320	−8.0 (14)
N302—C308—C316—C315	0.0 (16)	C304—C303—C306—N302	0.5 (16)
N302—C308—C316—C317	−177.7 (12)	C304—C303—C306—N303	−177.0 (11)
N308—C326—C334—C335	168.9 (11)	C304—C303—C302—C301	−4 (2)
N308—C326—C334—C333	−19.4 (13)	C301—N301—C305—C304	0 (2)
N307—C323—C322—C321	−7.0 (19)	C301—N301—Zn41—N311^i	0 (2)
N306—C314—C315—C316	0 (2)	C301—N301—Zn41—I401	76.1 (18)
N306—C318—C317—C316	2 (3)	C301—N301—Zn41—I402	−163.7 (15)
N303—C307—C309—C310	7.4 (19)	C310—C309—C313—C312	−2 (2)
N303—C307—C309—C313	−176.4 (13)	C322—C321—C324—N309	−173.7 (9)
N310—C326—C334—C335	−11.8 (14)	C322—C321—C324—N308	7.5 (12)
N310—C326—C334—C333	159.9 (9)	C311—N305—C312—C313	−7 (3)
N311—C329—C328—C327	3.0 (15)	C312—N305—C311—C310	6 (2)
C327—C331—C330—N311	−2 (3)	C318—N306—C314—C315	3 (2)
N301—C305—C304—C303	0 (2)	C302—C303—C306—N302	176.5 (12)
N301—C301—C302—C303	6 (2)	C302—C303—C306—N303	−0.9 (19)
N305—C312—C313—C309	6 (3)	C302—C303—C304—C305	1.6 (19)
C320—C321—C324—N309	1.9 (11)	C317—C316—C315—C314	−1 (2)
C320—C321—C324—N308	−176.9 (7)	C331—C327—C325—N309	−156.0 (11)
C320—C321—C322—C323	3.9 (16)	C331—C327—C325—N310	24.4 (13)
C321—C320—C319—N307	4.8 (12)	C331—C327—C328—C329	−3.1 (16)
C326—N308—C324—N309	−2.6 (12)	C332—N312—C336—C335	9 (3)
C326—N308—C324—C321	176.1 (7)	C332—N312—Zn53—N305^ii	−139.4 (13)
C326—N310—C325—N309	2.8 (12)	C332—N312—Zn53—I505	−17.6 (16)
C326—N310—C325—C327	−177.6 (7)	C332—N312—Zn53—I506	117.1 (12)
C326—C334—C335—C336	−175.3 (12)	C313—C309—C310—C311	1 (2)
C326—C334—C333—C332	178.0 (12)	C335—C334—C333—C332	−10.1 (19)
C319—N307—C323—C322	9.1 (18)	C336—N312—C332—C333	−6 (3)
C319—C320—C321—C324	−178.6 (7)	C336—N312—Zn53—N305^ii	38 (2)
C319—C320—C321—C322	−3.1 (13)	C336—N312—Zn53—I505	160.2 (17)
C325—N309—C324—N308	4.8 (12)	C336—N312—Zn53—I506	−65 (2)
C325—N309—C324—C321	−173.9 (7)	C333—C334—C335—C336	13 (2)
C325—N310—C326—N308	−0.3 (11)	Zn31^iii—N311—C329—C328	178.3 (7)
C325—N310—C326—C334	−179.5 (7)	Zn31^iii—N311—C330—C331	−178.8 (16)
C325—C327—C328—C329	−177.1 (8)	Zn31—N301—C305—C304	173.8 (11)
C325—C327—C331—C330	176.8 (13)	Zn31—N301—C301—C302	−177.1 (11)
C306—N302—C308—N304	3.4 (15)	Zn43^iv—N305—C311—C310	179.0 (13)
C306—N302—C308—C316	−176.4 (9)	Zn43^iv—N305—C312—C313	180.0 (15)
C306—N303—C307—N304	3.6 (17)	Zn43—N312—C332—C333	174.6 (15)
C306—N303—C307—C309	−174.9 (11)	Zn43—N312—C336—C335	−171.3 (14)
C306—C303—C304—C305	177.8 (12)	Zn42—N307—C319—C320	167.4 (6)
C306—C303—C302—C301	179.4 (13)	Zn42—N307—C323—C322	−166.6 (10)
C324—N309—C325—N310	−4.9 (12)	Zn42—N306—C314—C315	−171.5 (11)
C324—N309—C325—C327	175.5 (7)	Zn42—N306—C318—C317	170.6 (14)
C324—N308—C326—N310	0.1 (11)	Zn52—N307—C319—C320	153.3 (18)
C324—N308—C326—C334	179.4 (7)	Zn52—N307—C323—C322	−158.9 (15)
C324—C321—C322—C323	179.4 (9)	Zn52—N306—C314—C315	164.3 (16)
C307—N304—C308—N302	2.4 (15)	Zn52—N306—C318—C317	−165.2 (17)
C307—N304—C308—C316	−177.7 (9)	Zn53^iv—N305—C311—C310	175.0 (14)
C307—N303—C306—N302	3.5 (17)	Zn53^iv—N305—C312—C313	−173.4 (16)
C307—N303—C306—C303	−179.4 (10)	Zn53—N312—C332—C333	172.6 (17)
C307—C309—C310—C311	177.3 (12)	Zn53—N312—C336—C335	−168.7 (16)
C307—C309—C313—C312	−178.5 (14)	Zn41^iii—N311—C329—C328	167.1 (16)
N312—C332—C333—C334	6 (3)	Zn41^iii—N311—C330—C331	−173 (2)
C308—N304—C307—N303	−6.3 (16)	Zn41—N301—C305—C304	−162.6 (15)
C308—N304—C307—C309	172.3 (10)	Zn41—N301—C301—C302	151.2 (17)
C308—N302—C306—N303	−6.6 (16)	C330—N311—C329—C328	−2.3 (17)

Symmetry codes: (i) x−1/2, −y+3/2, z−1/2; (ii) x, −y+2, z+1/2; (iii) x+1/2, −y+3/2, z+1/2; (iv) x, −y+2, z−1/2.

catena-[bis(mu-2,4,6-tri(pyridin-4-yl)-1,3,5-triazine)-hexachloro-tri-zinc (25_1_24c)

Crystal data

C36H24I6.006N12Zn3	F(000) = 5856
Mr = 1582.18	Dx = 1.379 Mg m^−3
Monoclinic, C2/c	Cu Kα radiation, λ = 1.54184 Å
a = 34.3531 (8) Å	Cell parameters from 9852 reflections
b = 15.0637 (4) Å	θ = 2.7–71.0°
c = 29.9781 (11) Å	µ = 20.38 mm^−1
β = 100.634 (3)°	T = 100 K
V = 15246.8 (8) Å^3	Block, colourless
Z = 8	0.29 × 0.17 × 0.1 mm

Data collection

Rigaku 007HF diffractometer equipped with Arc)Sec VHF Varimax confocal mirrors and a UG2 goniometer and HyPix Arc-100 detector	13839 independent reflections
Radiation source: Rotating anode, Rigaku 007 HF	10225 reflections with I > 2σ(I)
Arc)Sec VHF Varimax focusing mirrors monochromator	Rint = 0.054
Detector resolution: 10 pixels mm^-1	θmax = 68.3°, θmin = 2.6°
profile data from ω–scans	h = −40→41
Absorption correction: analytical CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.	k = −14→18
Tmin = 0.057, Tmax = 0.299	l = −34→36
50575 measured reflections

Refinement

Refinement on F^2	Primary atom site location: dual
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.071	H-atom parameters constrained
wR(F^2) = 0.232	w = 1/[σ^2(Fo^2) + (0.146P)^2 + 12.5369P] where P = (Fo^2 + 2Fc^2)/3
S = 1.08	(Δ/σ)max < 0.001
13839 reflections	Δρmax = 1.19 e Å^−3
614 parameters	Δρmin = −1.00 e Å^−3
21 restraints

Special details

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 (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
I303	0.52541 (8)	−0.15359 (19)	0.63808 (10)	0.0753 (10)	0.58 (2)
I304	0.61879 (12)	−0.2334 (3)	0.55351 (14)	0.0878 (8)	0.58 (2)
I402	0.3890 (4)	0.7402 (6)	0.4204 (5)	0.215 (8)	0.1997
I405	0.62497 (8)	0.34490 (17)	0.19080 (9)	0.0973 (6)	0.4545
I406	0.73040 (7)	0.26674 (18)	0.29141 (9)	0.1029 (6)	0.4545
I401	0.3466 (4)	0.5644 (9)	0.5254 (5)	0.207 (8)	0.1997
Zn32	0.57985 (11)	−0.1263 (3)	0.59341 (15)	0.0611 (13)	0.58 (2)
Zn41	0.3687 (4)	0.5954 (9)	0.4520 (5)	0.137 (11)	0.1997
Zn43	0.66946 (14)	0.3627 (4)	0.26749 (17)	0.0799 (10)	0.4545
N304	0.56914 (18)	0.2226 (4)	0.4388 (2)	0.0752 (16)
N310	0.71900 (16)	0.9478 (3)	0.2759 (2)	0.0724 (16)
N312	0.62122 (16)	1.0511 (4)	0.1395 (2)	0.0731 (15)
N309	0.73259 (17)	0.8119 (4)	0.3147 (2)	0.0739 (15)
N303	0.51681 (17)	0.2676 (4)	0.4744 (2)	0.0726 (15)
N308	0.68172 (17)	0.8214 (4)	0.2503 (3)	0.0794 (18)
N305	0.56274 (19)	−0.0239 (4)	0.5479 (2)	0.0781 (17)
N302	0.53427 (19)	0.3558 (4)	0.4167 (2)	0.0788 (18)
N301	0.4160 (2)	0.5128 (6)	0.4553 (3)	0.103 (3)
C309	0.54924 (19)	0.1271 (5)	0.4949 (2)	0.0647 (16)
C303	0.47967 (19)	0.4003 (5)	0.4508 (3)	0.0736 (19)
C324	0.7044 (2)	0.7765 (4)	0.2832 (3)	0.0747 (19)
C307	0.5451 (2)	0.2120 (5)	0.4679 (2)	0.0714 (18)
C310	0.5255 (2)	0.1095 (5)	0.5263 (3)	0.0714 (19)
H310	0.504836	0.148943	0.530431	0.086*
C326	0.69051 (18)	0.9068 (4)	0.2476 (3)	0.0697 (18)
N307	0.6855 (3)	0.4967 (5)	0.2783 (4)	0.107 (3)
C306	0.5129 (2)	0.3386 (4)	0.4467 (3)	0.0686 (18)
N311	0.8265 (2)	1.0300 (5)	0.4043 (3)	0.106 (3)
C311	0.53276 (19)	0.0332 (5)	0.5512 (3)	0.0711 (17)
H311	0.515876	0.019279	0.571984	0.085*
C325	0.73910 (19)	0.8987 (5)	0.3092 (3)	0.075 (2)
C334	0.66725 (19)	0.9583 (4)	0.2096 (3)	0.0693 (17)
C327	0.7691 (2)	0.9451 (5)	0.3420 (3)	0.081 (2)
N306	0.6392 (3)	0.3430 (6)	0.3205 (3)	0.113 (3)
C308	0.5634 (2)	0.2963 (5)	0.4139 (3)	0.080 (2)
C336	0.6488 (2)	1.0915 (5)	0.1692 (3)	0.090 (3)
H336	0.652434	1.153577	0.166333	0.108*
C321	0.6983 (2)	0.6769 (5)	0.2838 (3)	0.082 (2)
C302	0.4642 (2)	0.4075 (6)	0.4875 (3)	0.086 (2)
H302	0.475238	0.373631	0.513506	0.103*
C328	0.7910 (3)	0.8980 (6)	0.3794 (3)	0.093 (3)
H328	0.785757	0.837310	0.384541	0.112*
C316	0.5891 (2)	0.3125 (5)	0.3819 (3)	0.082 (2)
C335	0.6726 (2)	1.0468 (5)	0.2045 (3)	0.085 (2)
H335	0.692498	1.077776	0.224823	0.102*
C313	0.5786 (3)	0.0677 (6)	0.4895 (3)	0.093 (2)
H313	0.595119	0.078377	0.467859	0.111*
C312	0.5834 (3)	−0.0076 (6)	0.5162 (3)	0.090 (2)
H312	0.602736	−0.049808	0.511291	0.108*
C301	0.4316 (2)	0.4639 (5)	0.4900 (3)	0.085 (2)
H301	0.420969	0.466142	0.517090	0.102*
C331	0.7757 (3)	1.0323 (6)	0.3406 (4)	0.105 (3)
H331	0.759975	1.067251	0.317667	0.126*
C320	0.7213 (3)	0.6215 (5)	0.3120 (5)	0.122 (4)
H320	0.742935	0.643996	0.333346	0.146*
C315	0.5808 (3)	0.3741 (8)	0.3482 (4)	0.108 (3)
H315	0.556879	0.407082	0.345464	0.130*
C329	0.8199 (3)	0.9434 (6)	0.4077 (4)	0.103 (3)
H329	0.836223	0.911330	0.431292	0.124*
C330	0.8043 (3)	1.0718 (6)	0.3712 (5)	0.129 (5)
H330	0.808420	1.133752	0.368255	0.155*
C319	0.7134 (4)	0.5309 (8)	0.3099 (6)	0.133 (5)
H319	0.728420	0.492701	0.331711	0.160*
C333	0.6386 (3)	0.9152 (6)	0.1790 (4)	0.129 (5)
H333	0.633880	0.853427	0.181709	0.154*
C305	0.4302 (4)	0.5037 (9)	0.4182 (6)	0.145 (6)
H305	0.417083	0.533836	0.391863	0.174*
C304	0.4633 (4)	0.4533 (10)	0.4143 (4)	0.126 (4)
H304	0.474348	0.455072	0.387543	0.151*
C332	0.6170 (3)	0.9649 (5)	0.1443 (4)	0.108 (4)
H332	0.597934	0.934983	0.122433	0.130*
C317	0.6228 (4)	0.2667 (7)	0.3835 (5)	0.119 (4)
H317	0.629338	0.221383	0.405665	0.142*
C322	0.6687 (4)	0.6386 (6)	0.2520 (5)	0.124 (4)
H322	0.652681	0.674686	0.229910	0.149*
C318	0.6483 (4)	0.2837 (8)	0.3537 (5)	0.124 (4)
H318	0.672737	0.252550	0.357048	0.148*
C314	0.6050 (5)	0.3900 (9)	0.3189 (5)	0.131 (4)
H314	0.598273	0.434875	0.296516	0.157*
C323	0.6626 (5)	0.5513 (7)	0.2522 (5)	0.134 (5)
H323	0.640293	0.527787	0.232276	0.161*
I302	0.38156 (9)	0.73802 (17)	0.42075 (16)	0.1755 (16)	0.7256
Zn31	0.36689 (10)	0.5897 (3)	0.45526 (19)	0.117 (2)	0.7256
I301	0.34373 (6)	0.5653 (3)	0.52946 (11)	0.1823 (18)	0.7256
I306	0.74620 (11)	0.28140 (17)	0.31632 (17)	0.1937 (18)	0.5183
Zn33	0.68301 (19)	0.3580 (3)	0.2817 (2)	0.139 (2)	0.5183
I305	0.64405 (16)	0.3270 (2)	0.20213 (14)	0.209 (2)	0.5183
I404	0.61510 (14)	−0.2419 (4)	0.5599 (3)	0.0975 (14)	0.42 (2)
Zn42	0.5800 (2)	−0.1201 (5)	0.5957 (3)	0.097 (3)	0.42 (2)
I403	0.5214 (2)	−0.1486 (5)	0.6338 (2)	0.135 (3)	0.42 (2)
I502	0.3974 (4)	0.7354 (8)	0.3953 (3)	0.080*	0.0747
I501	0.3524 (3)	0.6036 (8)	0.5100 (3)	0.080*	0.0804
Zn51	0.3765 (7)	0.6022 (19)	0.4348 (7)	0.080*	0.0747
I506	0.7609 (6)	0.3053 (17)	0.3531 (7)	0.080*	0.0272
I505	0.6763 (6)	0.2964 (16)	0.2290 (7)	0.080*	0.0272
Zn53	0.6985 (15)	0.357 (4)	0.3091 (16)	0.080*	0.0272

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
I303	0.0686 (12)	0.0813 (12)	0.0710 (11)	−0.0142 (8)	−0.0003 (6)	−0.0059 (7)
I304	0.1217 (19)	0.0503 (10)	0.0896 (13)	0.0208 (11)	0.0145 (11)	−0.0003 (8)
I402	0.222 (10)	0.050 (3)	0.276 (11)	−0.025 (4)	−0.208 (9)	0.028 (4)
I405	0.1346 (12)	0.0567 (8)	0.0928 (9)	−0.0090 (8)	0.0007 (9)	−0.0080 (6)
I406	0.1063 (11)	0.0546 (9)	0.1501 (15)	0.0152 (7)	0.0296 (10)	0.0222 (9)
I401	0.196 (10)	0.154 (8)	0.222 (14)	0.066 (7)	−0.092 (9)	−0.090 (9)
Zn32	0.0595 (18)	0.054 (2)	0.063 (2)	0.0005 (14)	−0.0079 (15)	−0.0003 (14)
Zn41	0.129 (13)	0.051 (7)	0.173 (16)	0.032 (6)	−0.123 (11)	−0.051 (8)
Zn43	0.0879 (16)	0.0433 (16)	0.104 (2)	−0.0041 (11)	0.0051 (14)	0.0067 (13)
N304	0.076 (3)	0.064 (4)	0.073 (3)	−0.004 (3)	−0.020 (3)	0.012 (3)
N310	0.070 (3)	0.031 (2)	0.103 (4)	0.000 (2)	−0.020 (3)	−0.004 (3)
N312	0.067 (3)	0.048 (3)	0.091 (4)	0.003 (2)	−0.019 (3)	−0.004 (3)
N309	0.074 (3)	0.046 (3)	0.093 (4)	0.012 (2)	−0.007 (3)	0.005 (3)
N303	0.074 (3)	0.055 (3)	0.078 (3)	0.009 (3)	−0.016 (3)	0.005 (3)
N308	0.070 (3)	0.036 (3)	0.118 (5)	−0.001 (2)	−0.020 (3)	−0.006 (3)
N305	0.080 (3)	0.061 (4)	0.084 (4)	0.015 (3)	−0.011 (3)	−0.002 (3)
N302	0.077 (3)	0.054 (3)	0.090 (4)	−0.001 (3)	−0.023 (3)	0.009 (3)
N301	0.089 (4)	0.087 (5)	0.114 (6)	0.020 (4)	−0.035 (5)	−0.021 (5)
C309	0.065 (3)	0.055 (4)	0.065 (3)	−0.004 (3)	−0.010 (3)	0.003 (3)
C303	0.061 (3)	0.058 (4)	0.089 (5)	0.006 (3)	−0.021 (3)	0.011 (4)
C324	0.066 (3)	0.042 (3)	0.107 (5)	0.004 (3)	−0.008 (4)	0.004 (3)
C307	0.070 (3)	0.063 (4)	0.070 (4)	0.002 (3)	−0.017 (3)	0.004 (3)
C310	0.070 (3)	0.048 (3)	0.083 (4)	0.004 (3)	−0.020 (3)	−0.005 (3)
C326	0.057 (3)	0.041 (3)	0.101 (5)	−0.001 (2)	−0.015 (3)	0.008 (3)
N307	0.115 (5)	0.047 (4)	0.162 (8)	−0.016 (4)	0.033 (6)	−0.009 (5)
C306	0.072 (3)	0.047 (3)	0.074 (4)	0.002 (3)	−0.019 (3)	−0.003 (3)
N311	0.087 (4)	0.062 (4)	0.141 (6)	0.024 (3)	−0.056 (4)	−0.027 (4)
C311	0.064 (3)	0.063 (4)	0.078 (4)	0.007 (3)	−0.010 (3)	0.003 (3)
C325	0.066 (3)	0.043 (3)	0.103 (5)	0.006 (3)	−0.017 (3)	−0.009 (3)
C334	0.066 (3)	0.044 (3)	0.085 (4)	0.006 (3)	−0.020 (3)	−0.006 (3)
C327	0.068 (3)	0.048 (4)	0.110 (5)	0.011 (3)	−0.028 (4)	−0.010 (4)
N306	0.169 (8)	0.061 (4)	0.117 (6)	−0.021 (5)	0.051 (6)	−0.002 (4)
C308	0.090 (4)	0.056 (4)	0.083 (4)	0.006 (3)	−0.011 (4)	0.006 (4)
C336	0.094 (5)	0.057 (4)	0.098 (5)	−0.001 (4)	−0.041 (4)	−0.002 (4)
C321	0.078 (4)	0.046 (4)	0.115 (6)	0.002 (3)	−0.003 (4)	0.001 (4)
C302	0.077 (4)	0.073 (5)	0.093 (5)	0.020 (4)	−0.021 (4)	0.000 (4)
C328	0.098 (5)	0.061 (4)	0.097 (5)	0.013 (4)	−0.041 (5)	−0.009 (4)
C316	0.089 (4)	0.059 (4)	0.089 (5)	−0.010 (4)	−0.007 (4)	−0.001 (4)
C335	0.085 (4)	0.040 (3)	0.109 (5)	−0.012 (3)	−0.033 (4)	0.001 (4)
C313	0.102 (5)	0.077 (5)	0.097 (5)	0.035 (4)	0.014 (5)	0.013 (5)
C312	0.096 (5)	0.073 (5)	0.101 (6)	0.028 (4)	0.016 (5)	0.018 (5)
C301	0.079 (4)	0.063 (4)	0.100 (5)	0.013 (3)	−0.021 (4)	−0.004 (4)
C331	0.090 (5)	0.055 (4)	0.140 (7)	0.010 (4)	−0.058 (5)	0.002 (5)
C320	0.117 (6)	0.037 (4)	0.185 (11)	0.009 (4)	−0.042 (7)	0.019 (5)
C315	0.119 (7)	0.092 (7)	0.117 (7)	0.024 (6)	0.030 (6)	0.033 (6)
C329	0.093 (5)	0.056 (4)	0.135 (7)	0.026 (4)	−0.046 (5)	−0.011 (5)
C330	0.114 (6)	0.050 (4)	0.183 (11)	0.011 (4)	−0.079 (7)	−0.018 (6)
C319	0.117 (7)	0.070 (6)	0.206 (14)	0.023 (6)	0.015 (9)	0.034 (8)
C333	0.124 (7)	0.051 (4)	0.168 (10)	−0.002 (4)	−0.086 (7)	−0.003 (5)
C305	0.123 (8)	0.106 (9)	0.177 (13)	0.061 (7)	−0.047 (9)	0.025 (9)
C304	0.120 (7)	0.135 (10)	0.116 (7)	0.052 (7)	0.002 (6)	0.038 (7)
C332	0.105 (5)	0.046 (4)	0.142 (8)	−0.002 (4)	−0.060 (6)	−0.001 (5)
C317	0.144 (9)	0.062 (5)	0.156 (10)	0.005 (6)	0.043 (8)	0.018 (6)
C322	0.156 (9)	0.052 (5)	0.140 (9)	−0.007 (5)	−0.032 (8)	−0.004 (5)
C318	0.133 (8)	0.079 (7)	0.168 (11)	0.005 (6)	0.049 (8)	0.018 (7)
C314	0.161 (11)	0.082 (7)	0.155 (11)	0.014 (7)	0.042 (9)	0.020 (7)
C323	0.176 (11)	0.060 (6)	0.145 (10)	−0.020 (7)	−0.026 (9)	0.008 (6)
I302	0.1205 (8)	0.0612 (10)	0.289 (4)	0.0074 (7)	−0.1073 (15)	−0.0335 (13)
Zn31	0.0798 (19)	0.083 (3)	0.162 (4)	0.0283 (16)	−0.049 (2)	−0.047 (3)
I301	0.0921 (9)	0.288 (4)	0.1476 (18)	0.0486 (14)	−0.0289 (10)	−0.121 (2)
I306	0.212 (3)	0.0653 (14)	0.347 (5)	0.0559 (18)	0.164 (3)	0.078 (2)
Zn33	0.203 (7)	0.0334 (14)	0.205 (6)	−0.012 (3)	0.103 (5)	−0.002 (3)
I305	0.359 (6)	0.106 (2)	0.195 (3)	−0.118 (3)	0.139 (3)	−0.069 (2)
I404	0.0794 (15)	0.0564 (13)	0.142 (3)	−0.0056 (12)	−0.0186 (17)	0.0171 (16)
Zn42	0.109 (5)	0.042 (3)	0.113 (5)	−0.012 (3)	−0.051 (4)	0.009 (3)
I403	0.137 (4)	0.119 (3)	0.127 (3)	−0.058 (3)	−0.033 (3)	0.018 (2)

Geometric parameters (Å, º)

I303—Zn32	2.527 (3)	C334—C333	1.378 (10)
I304—Zn32	2.532 (4)	C327—C328	1.420 (11)
I402—Zn41	2.528 (14)	C327—C331	1.335 (11)
I405—Zn43	2.529 (5)	N306—C318	1.332 (16)
I406—Zn43	2.536 (5)	N306—C314	1.363 (18)
I401—Zn41	2.501 (15)	N306—Zn33	2.077 (11)
Zn32—N312^i	2.118 (7)	N306—Zn53	2.14 (5)
Zn32—N305	2.072 (8)	C308—C316	1.439 (13)
Zn41—N301	2.033 (14)	C336—H336	0.9500
Zn41—N311^ii	2.086 (13)	C336—C335	1.384 (10)
Zn43—N307	2.102 (9)	C321—C320	1.336 (12)
Zn43—N306	2.075 (11)	C321—C322	1.386 (13)
N304—C307	1.316 (11)	C302—H302	0.9500
N304—C308	1.333 (10)	C302—C301	1.419 (12)
N310—C326	1.323 (8)	C328—H328	0.9500
N310—C325	1.329 (9)	C328—C329	1.364 (11)
N312—C336	1.324 (9)	C316—C315	1.362 (13)
N312—C332	1.317 (10)	C316—C317	1.341 (16)
N312—Zn42^iii	2.031 (10)	C335—H335	0.9500
N309—C324	1.333 (9)	C313—H313	0.9500
N309—C325	1.342 (9)	C313—C312	1.380 (13)
N303—C307	1.326 (10)	C312—H312	0.9500
N303—C306	1.345 (10)	C301—H301	0.9500
N308—C324	1.324 (9)	C331—H331	0.9500
N308—C326	1.328 (9)	C331—C330	1.353 (11)
N305—C311	1.359 (10)	C320—H320	0.9500
N305—C312	1.311 (12)	C320—C319	1.391 (15)
N305—Zn42	2.048 (10)	C315—H315	0.9500
N302—C306	1.288 (11)	C315—C314	1.340 (18)
N302—C308	1.357 (11)	C329—H329	0.9500
N301—C301	1.307 (12)	C330—H330	0.9500
N301—C305	1.302 (19)	C319—H319	0.9500
N301—Zn31	2.045 (9)	C333—H333	0.9500
N301—Zn51	1.93 (3)	C333—C332	1.383 (12)
C309—C307	1.505 (10)	C305—H305	0.9500
C309—C310	1.381 (11)	C305—C304	1.389 (18)
C309—C313	1.380 (11)	C304—H304	0.9500
C303—C306	1.494 (11)	C332—H332	0.9500
C303—C302	1.313 (13)	C317—H317	0.9500
C303—C304	1.386 (13)	C317—C318	1.387 (18)
C324—C321	1.516 (10)	C322—H322	0.9500
C310—H310	0.9500	C322—C323	1.331 (14)
C310—C311	1.369 (10)	C318—H318	0.9500
C326—C334	1.485 (9)	C314—H314	0.9500
N307—C319	1.321 (17)	C323—H323	0.9500
N307—C323	1.295 (15)	I302—Zn31	2.552 (5)
N307—Zn33	2.095 (9)	Zn31—I301	2.523 (5)
N307—Zn53	2.30 (6)	I306—Zn33	2.508 (7)
N311—C329	1.330 (12)	Zn33—I305	2.555 (8)
N311—C330	1.299 (12)	I404—Zn42	2.540 (8)
N311—Zn31^iv	2.070 (7)	Zn42—I403	2.526 (8)
N311—Zn51^iv	2.10 (3)	I502—Zn51	2.50 (3)
C311—H311	0.9500	I501—Zn51	2.54 (2)
C325—C327	1.464 (9)	I506—Zn53	2.43 (5)
C334—C335	1.358 (10)	I505—Zn53	2.55 (5)
I303—Zn32—I304	130.9 (3)	N312—C336—C335	122.7 (7)
N312^i—Zn32—I303	102.4 (3)	C335—C336—H336	118.7
N312^i—Zn32—I304	107.4 (2)	C320—C321—C324	124.0 (7)
N305—Zn32—I303	108.8 (3)	C320—C321—C322	116.6 (8)
N305—Zn32—I304	105.9 (3)	C322—C321—C324	119.3 (7)
N305—Zn32—N312^i	96.1 (3)	C303—C302—H302	118.7
I401—Zn41—I402	129.9 (7)	C303—C302—C301	122.7 (8)
N301—Zn41—I402	105.8 (8)	C301—C302—H302	118.7
N301—Zn41—I401	102.3 (7)	C327—C328—H328	121.3
N301—Zn41—N311^ii	101.1 (6)	C329—C328—C327	117.4 (8)
N311^ii—Zn41—I402	110.8 (7)	C329—C328—H328	121.3
N311^ii—Zn41—I401	103.3 (7)	C315—C316—C308	122.6 (8)
I405—Zn43—I406	121.7 (3)	C317—C316—C308	121.4 (9)
N307—Zn43—I405	109.8 (4)	C317—C316—C315	116.0 (10)
N307—Zn43—I406	108.9 (3)	C334—C335—C336	119.3 (6)
N306—Zn43—I405	112.1 (4)	C334—C335—H335	120.3
N306—Zn43—I406	101.9 (4)	C336—C335—H335	120.3
N306—Zn43—N307	100.0 (4)	C309—C313—H313	120.8
C307—N304—C308	115.3 (7)	C312—C313—C309	118.4 (9)
C326—N310—C325	116.2 (6)	C312—C313—H313	120.8
C336—N312—Zn32^iii	120.3 (5)	N305—C312—C313	123.5 (8)
C336—N312—Zn42^iii	121.9 (5)	N305—C312—H312	118.2
C332—N312—Zn32^iii	121.6 (5)	C313—C312—H312	118.2
C332—N312—C336	117.3 (6)	N301—C301—C302	120.5 (10)
C332—N312—Zn42^iii	119.8 (5)	N301—C301—H301	119.7
C324—N309—C325	114.8 (6)	C302—C301—H301	119.7
C307—N303—C306	113.8 (7)	C327—C331—H331	119.4
C324—N308—C326	115.5 (5)	C327—C331—C330	121.2 (8)
C311—N305—Zn32	123.3 (6)	C330—C331—H331	119.4
C311—N305—Zn42	121.4 (6)	C321—C320—H320	120.1
C312—N305—Zn32	119.5 (5)	C321—C320—C319	119.8 (10)
C312—N305—C311	117.0 (7)	C319—C320—H320	120.1
C312—N305—Zn42	121.0 (6)	C316—C315—H315	118.7
C306—N302—C308	115.6 (7)	C314—C315—C316	122.5 (11)
C301—N301—Zn41	126.1 (10)	C314—C315—H315	118.7
C301—N301—Zn31	122.4 (9)	N311—C329—C328	124.0 (7)
C301—N301—Zn51	143.9 (11)	N311—C329—H329	118.0
C305—N301—Zn41	116.6 (8)	C328—C329—H329	118.0
C305—N301—C301	117.2 (9)	N311—C330—C331	123.8 (9)
C305—N301—Zn31	120.0 (7)	N311—C330—H330	118.1
C305—N301—Zn51	99.0 (9)	C331—C330—H330	118.1
C310—C309—C307	121.3 (7)	N307—C319—C320	121.7 (11)
C313—C309—C307	119.0 (7)	N307—C319—H319	119.2
C313—C309—C310	119.5 (7)	C320—C319—H319	119.2
C302—C303—C306	123.7 (7)	C334—C333—H333	121.2
C302—C303—C304	116.4 (8)	C334—C333—C332	117.6 (8)
C304—C303—C306	119.9 (9)	C332—C333—H333	121.2
N309—C324—C321	118.2 (6)	N301—C305—H305	117.6
N308—C324—N309	125.0 (6)	N301—C305—C304	124.9 (11)
N308—C324—C321	116.8 (6)	C304—C305—H305	117.6
N304—C307—N303	126.0 (7)	C303—C304—C305	117.9 (13)
N304—C307—C309	116.8 (7)	C303—C304—H304	121.0
N303—C307—C309	117.2 (7)	C305—C304—H304	121.0
C309—C310—H310	121.3	N312—C332—C333	124.2 (7)
C311—C310—C309	117.5 (7)	N312—C332—H332	117.9
C311—C310—H310	121.3	C333—C332—H332	117.9
N310—C326—N308	124.3 (6)	C316—C317—H317	119.1
N310—C326—C334	118.5 (6)	C316—C317—C318	121.8 (11)
N308—C326—C334	117.2 (6)	C318—C317—H317	119.1
C319—N307—Zn43	128.3 (8)	C321—C322—H322	119.9
C319—N307—Zn33	112.6 (8)	C323—C322—C321	120.2 (10)
C319—N307—Zn53	90.4 (14)	C323—C322—H322	119.9
C323—N307—Zn43	113.8 (8)	N306—C318—C317	121.0 (12)
C323—N307—C319	117.6 (9)	N306—C318—H318	119.5
C323—N307—Zn33	129.6 (8)	C317—C318—H318	119.5
C323—N307—Zn53	150.6 (15)	N306—C314—H314	119.4
N303—C306—C303	115.7 (8)	C315—C314—N306	121.3 (12)
N302—C306—N303	125.9 (7)	C315—C314—H314	119.4
N302—C306—C303	118.3 (7)	N307—C323—C322	123.5 (11)
Zn41^iv—N311—Zn51^iv	17.4 (8)	N307—C323—H323	118.3
C329—N311—Zn41^iv	121.2 (7)	C322—C323—H323	118.3
C329—N311—Zn31^iv	118.1 (6)	N301—Zn31—N311^ii	101.2 (3)
C329—N311—Zn51^iv	127.9 (9)	N301—Zn31—I302	105.7 (4)
C330—N311—Zn41^iv	122.1 (7)	N301—Zn31—I301	108.2 (4)
C330—N311—C329	116.7 (7)	N311^ii—Zn31—I302	103.7 (3)
C330—N311—Zn31^iv	124.9 (6)	N311^ii—Zn31—I301	108.0 (4)
C330—N311—Zn51^iv	113.6 (10)	I301—Zn31—I302	127.1 (2)
Zn31^iv—N311—Zn41^iv	4.2 (6)	N307—Zn33—I306	116.0 (4)
Zn31^iv—N311—Zn51^iv	21.4 (5)	N307—Zn33—I305	98.9 (4)
N305—C311—C310	123.8 (8)	N306—Zn33—N307	100.2 (4)
N305—C311—H311	118.1	N306—Zn33—I306	112.4 (4)
C310—C311—H311	118.1	N306—Zn33—I305	101.1 (4)
N310—C325—N309	124.0 (6)	I306—Zn33—I305	124.5 (3)
N310—C325—C327	116.3 (6)	N312^i—Zn42—N305	99.6 (4)
N309—C325—C327	119.6 (6)	N312^i—Zn42—I404	108.3 (4)
C335—C334—C326	122.3 (6)	N312^i—Zn42—I403	108.3 (5)
C335—C334—C333	118.9 (7)	N305—Zn42—I404	108.3 (4)
C333—C334—C326	118.8 (7)	N305—Zn42—I403	106.6 (4)
C328—C327—C325	119.8 (7)	I403—Zn42—I404	123.3 (4)
C331—C327—C325	123.4 (7)	N301—Zn51—N311^ii	104.3 (13)
C331—C327—C328	116.6 (7)	N301—Zn51—I502	117.7 (11)
C318—N306—Zn43	125.9 (9)	N301—Zn51—I501	92.8 (10)
C318—N306—C314	117.2 (11)	N311^ii—Zn51—I502	119.6 (11)
C318—N306—Zn33	113.3 (9)	N311^ii—Zn51—I501	90.9 (9)
C318—N306—Zn53	94.9 (17)	I502—Zn51—I501	125.6 (12)
C314—N306—Zn43	116.7 (9)	N307—Zn53—I506	127 (3)
C314—N306—Zn33	129.2 (9)	N307—Zn53—I505	87.0 (17)
C314—N306—Zn53	141.4 (18)	N306—Zn53—N307	92 (2)
N304—C308—N302	123.4 (9)	N306—Zn53—I506	131 (3)
N304—C308—C316	118.0 (8)	N306—Zn53—I505	89.2 (18)
N302—C308—C316	118.6 (7)	I506—Zn53—I505	118 (2)
N312—C336—H336	118.7
Zn32^iii—N312—C336—C335	169.8 (8)	C325—N309—C324—C321	173.3 (8)
Zn32^iii—N312—C332—C333	−167.8 (11)	C325—C327—C328—C329	176.9 (10)
Zn32—N305—C311—C310	168.5 (5)	C325—C327—C331—C330	−178.6 (12)
Zn32—N305—C312—C313	−168.5 (8)	C334—C333—C332—N312	−2 (2)
Zn41—N301—C301—C302	178.7 (8)	C327—C328—C329—N311	5.4 (18)
Zn41—N301—C305—C304	177.2 (13)	C327—C331—C330—N311	−2 (2)
Zn41^iv—N311—C329—C328	175.6 (11)	C308—N304—C307—N303	−0.7 (10)
Zn41^iv—N311—C330—C331	−177.5 (12)	C308—N304—C307—C309	176.8 (6)
Zn43—N307—C319—C320	178.3 (11)	C308—N302—C306—N303	−0.7 (10)
Zn43—N307—C323—C322	−176.6 (14)	C308—N302—C306—C303	−178.6 (6)
Zn43—N306—C318—C317	−170.1 (10)	C308—C316—C315—C314	179.0 (12)
Zn43—N306—C314—C315	171.7 (11)	C308—C316—C317—C318	−178.0 (11)
N304—C308—C316—C315	165.3 (9)	C336—N312—C332—C333	2.2 (18)
N304—C308—C316—C317	−14.2 (12)	C321—C320—C319—N307	5 (2)
N310—C326—C334—C335	−4.0 (13)	C321—C322—C323—N307	−7 (3)
N310—C326—C334—C333	177.4 (10)	C302—C303—C306—N303	24.3 (10)
N310—C325—C327—C328	178.0 (8)	C302—C303—C306—N302	−157.6 (7)
N310—C325—C327—C331	2.4 (14)	C302—C303—C304—C305	−5.1 (18)
N312—C336—C335—C334	−1.3 (16)	C328—C327—C331—C330	5.6 (18)
N309—C324—C321—C320	−5.1 (16)	C316—C315—C314—N306	2 (2)
N309—C324—C321—C322	178.8 (11)	C316—C317—C318—N306	−4 (2)
N309—C325—C327—C328	−0.1 (13)	C335—C334—C333—C332	0.6 (18)
N309—C325—C327—C331	−175.7 (10)	C313—C309—C307—N304	2.9 (9)
N308—C324—C321—C320	173.3 (11)	C313—C309—C307—N303	−179.3 (7)
N308—C324—C321—C322	−2.8 (14)	C313—C309—C310—C311	0.8 (10)
N308—C326—C334—C335	177.4 (9)	C312—N305—C311—C310	−5.9 (11)
N308—C326—C334—C333	−1.1 (13)	C301—N301—C305—C304	−7 (2)
N302—C308—C316—C315	−13.7 (12)	C331—C327—C328—C329	−7.2 (15)
N302—C308—C316—C317	166.8 (9)	C320—C321—C322—C323	4 (2)
N301—C305—C304—C303	8 (2)	C315—C316—C317—C318	2.5 (17)
C309—C310—C311—N305	2.5 (10)	C329—N311—C330—C331	0 (2)
C309—C313—C312—N305	−3.2 (15)	C330—N311—C329—C328	−1.5 (19)
C303—C302—C301—N301	−1.3 (13)	C319—N307—C323—C322	9 (2)
C324—N309—C325—N310	1.4 (12)	C333—C334—C335—C336	1.1 (16)
C324—N309—C325—C327	179.3 (8)	C305—N301—C301—C302	3.5 (15)
C324—N308—C326—N310	−1.9 (13)	C304—C303—C306—N303	−155.1 (9)
C324—N308—C326—C334	176.5 (7)	C304—C303—C306—N302	23.0 (12)
C324—C321—C320—C319	−179.7 (12)	C304—C303—C302—C301	2.1 (14)
C324—C321—C322—C323	−179.4 (14)	C332—N312—C336—C335	−0.3 (15)
C307—N304—C308—N302	−2.0 (10)	C317—C316—C315—C314	−1.5 (18)
C307—N304—C308—C316	179.1 (6)	C322—C321—C320—C319	−3 (2)
C307—N303—C306—N302	−1.7 (9)	C318—N306—C314—C315	−3 (2)
C307—N303—C306—C303	176.3 (6)	C314—N306—C318—C317	4.1 (19)
C307—C309—C310—C311	−176.3 (6)	C323—N307—C319—C320	−8 (2)
C307—C309—C313—C312	176.6 (8)	Zn31—N301—C301—C302	176.2 (6)
C310—C309—C307—N304	180.0 (6)	Zn31—N301—C305—C304	−180.0 (12)
C310—C309—C307—N303	−2.3 (9)	Zn31^iv—N311—C329—C328	172.4 (9)
C310—C309—C313—C312	−0.5 (12)	Zn31^iv—N311—C330—C331	−173.9 (11)
C326—N310—C325—N309	1.4 (12)	Zn33—N307—C319—C320	176.7 (12)
C326—N310—C325—C327	−176.6 (8)	Zn33—N307—C323—C322	−176.6 (13)
C326—N308—C324—N309	5.2 (13)	Zn33—N306—C318—C317	178.6 (11)
C326—N308—C324—C321	−173.1 (8)	Zn33—N306—C314—C315	−176.6 (10)
C326—C334—C335—C336	−177.4 (9)	Zn42^iii—N312—C336—C335	168.2 (8)
C326—C334—C333—C332	179.2 (11)	Zn42^iii—N312—C332—C333	−166.6 (11)
C306—N303—C307—N304	2.4 (10)	Zn42—N305—C311—C310	165.5 (6)
C306—N303—C307—C309	−175.1 (5)	Zn42—N305—C312—C313	−165.3 (8)
C306—N302—C308—N304	2.6 (10)	Zn51—N301—C301—C302	−176.1 (15)
C306—N302—C308—C316	−178.5 (6)	Zn51—N301—C305—C304	172.7 (16)
C306—C303—C302—C301	−177.3 (7)	Zn51^iv—N311—C329—C328	−164.9 (12)
C306—C303—C304—C305	174.4 (11)	Zn51^iv—N311—C330—C331	165.2 (14)
C311—N305—C312—C313	6.2 (13)	Zn53—N307—C319—C320	−178.4 (19)
C325—N310—C326—N308	−1.2 (12)	Zn53—N307—C323—C322	169 (3)
C325—N310—C326—C334	−179.6 (7)	Zn53—N306—C318—C317	162.0 (19)
C325—N309—C324—N308	−4.9 (12)	Zn53—N306—C314—C315	−146 (2)

Symmetry codes: (i) x, −y+1, z+1/2; (ii) x−1/2, y−1/2, z; (iii) x, −y+1, z−1/2; (iv) x+1/2, y+1/2, z.

(2',6'-dimethoxy-[1,1'-biphenyl]-2-yl)methanol (absorbed in crystalline sponge) (25_1_48a)

Crystal data

C72H48I12N24Zn6·0.456(C15H16O3)	F(000) = 6093
Mr = 3275.85	Dx = 1.371 Mg m^−3
Monoclinic, P2/n	Cu Kα radiation, λ = 1.54184 Å
a = 31.4246 (9) Å	Cell parameters from 13409 reflections
b = 14.9857 (3) Å	θ = 3.4–68.5°
c = 34.4395 (9) Å	µ = 19.61 mm^−1
β = 101.976 (3)°	T = 100 K
V = 15865.2 (7) Å^3	Block, light yellow
Z = 4	0.14 × 0.12 × 0.06 mm

Data collection

Rigaku 007HF equipped with Varimax confocal mirrors and a UG2 goniometer and HyPix 6000HE detector diffractometer	28477 independent reflections
Radiation source: Rotating anode, Rigaku 007 HF	17182 reflections with I > 2σ(I)
Varimax focusing mirrors monochromator	Rint = 0.058
Detector resolution: 10 pixels mm^-1	θmax = 68.3°, θmin = 2.1°
profile data from ω–scans	h = −36→37
Absorption correction: analytical CrysAlisPro 1.171.41.89a (Rigaku Oxford Diffraction, 2020) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.	k = −16→18
Tmin = 0.130, Tmax = 0.431	l = −36→41
98894 measured reflections

Refinement

Refinement on F^2	Primary atom site location: dual
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.098	H-atom parameters constrained
wR(F^2) = 0.342	w = 1/[σ^2(Fo^2) + (0.1818P)^2 + 82.1832P] where P = (Fo^2 + 2Fc^2)/3
S = 1.03	(Δ/σ)max < 0.001
28477 reflections	Δρmax = 1.30 e Å^−3
1345 parameters	Δρmin = −0.70 e Å^−3
329 restraints

Special details

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 (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
I409	0.5782 (10)	0.0077 (9)	0.3632 (8)	0.129 (7)	0.25 (3)
I301	0.8728 (2)	0.6056 (4)	1.23071 (18)	0.0999 (13)	0.4762
I308	0.70501 (9)	0.98082 (17)	0.51203 (10)	0.0867 (8)	0.639 (12)
I305	0.5984 (3)	0.5148 (7)	0.8633 (3)	0.207 (7)	0.53 (4)
I412	0.3594 (3)	0.9002 (5)	0.2253 (3)	0.090 (2)	0.41 (3)
I302	0.9331 (3)	0.5216 (6)	1.1279 (3)	0.158 (3)	0.4762
I410	0.4863 (5)	0.1847 (17)	0.4077 (6)	0.145 (5)	0.25 (3)
I411	0.4353 (3)	0.9969 (4)	0.1358 (2)	0.095 (2)	0.41 (3)
I307	0.80277 (8)	0.9059 (2)	0.61929 (10)	0.1010 (11)	0.639 (12)
I306	0.4985 (6)	0.6628 (9)	0.8999 (2)	0.147 (4)	0.53 (4)
I303	0.67168 (13)	1.46346 (13)	0.99390 (7)	0.1159 (10)	0.682 (5)
I304	0.77824 (8)	1.45621 (10)	1.09896 (7)	0.1101 (9)	0.682 (5)
Zn45	0.5452 (6)	0.1592 (15)	0.3745 (8)	0.077 (5)	0.25 (3)
Zn31	0.90199 (17)	0.6353 (6)	1.1711 (4)	0.0753 (18)	0.4762
Zn33	0.5714 (5)	0.6555 (9)	0.8781 (4)	0.071 (3)	0.53 (4)
Zn46	0.3946 (4)	0.8797 (8)	0.1683 (4)	0.064 (2)	0.41 (3)
Zn34	0.72900 (17)	0.8869 (4)	0.5741 (2)	0.0738 (13)	0.639 (12)
Zn32	0.70526 (15)	1.40143 (16)	1.06132 (11)	0.0785 (9)	0.682 (5)
N304	0.6903 (3)	0.9421 (5)	1.0192 (3)	0.066 (3)
N302	0.7294 (3)	0.8073 (5)	1.0350 (3)	0.065 (3)
N316	0.7259 (3)	0.2990 (6)	0.5243 (3)	0.066 (3)
N309	0.5334 (3)	0.9754 (6)	0.7274 (3)	0.065 (3)
N314	0.6897 (3)	0.4378 (6)	0.5089 (3)	0.076 (3)
N303	0.7495 (3)	0.9369 (5)	1.0733 (3)	0.060 (2)
N320	0.5206 (3)	0.4801 (6)	0.2233 (3)	0.068 (3)
N311	0.4550 (3)	1.2607 (6)	0.6855 (4)	0.072 (3)
N321	0.5763 (4)	0.3967 (6)	0.2044 (3)	0.068 (3)
N305	0.7118 (5)	1.2614 (6)	1.0594 (4)	0.088 (4)
N315	0.7477 (3)	0.4260 (6)	0.5647 (3)	0.073 (3)
N301	0.8600 (3)	0.7113 (6)	1.1338 (3)	0.083 (4)
N313	0.7200 (4)	0.7538 (7)	0.5592 (4)	0.089 (3)
N324	0.4453 (4)	0.7714 (7)	0.1820 (4)	0.080 (4)
N319	0.5481 (4)	0.2309 (8)	0.3232 (3)	0.076 (3)
N318	0.6030 (3)	0.2184 (6)	0.4123 (3)	0.080 (3)
N307	0.5617 (4)	0.7328 (7)	0.8296 (3)	0.080 (3)
N306	0.6101 (4)	0.7198 (6)	0.9215 (3)	0.081 (4)
N322	0.5519 (4)	0.5315 (6)	0.1706 (3)	0.077 (3)
C362	0.5255 (4)	0.5393 (7)	0.1949 (3)	0.062 (3)
N310	0.5646 (4)	1.0247 (7)	0.6747 (3)	0.074 (3)
C309	0.7145 (4)	1.0782 (6)	1.0538 (3)	0.064 (3)
C357	0.5464 (5)	0.3464 (7)	0.2602 (4)	0.071 (4)
C344	0.6938 (4)	0.3496 (7)	0.5031 (4)	0.073 (4)
C327	0.5100 (4)	1.1133 (7)	0.6948 (4)	0.067 (3)
C325	0.5371 (4)	1.0334 (7)	0.6991 (3)	0.059 (3)
N317	0.8549 (4)	0.1954 (6)	0.6264 (3)	0.087 (4)
N308	0.5892 (4)	0.8913 (6)	0.7097 (3)	0.078 (3)
C306	0.7536 (4)	0.8503 (6)	1.0646 (4)	0.064 (3)
N323	0.6668 (7)	0.4173 (8)	0.0991 (4)	0.115 (6)
C343	0.7506 (4)	0.3397 (6)	0.5544 (4)	0.066 (3)
C328	0.4865 (4)	1.1363 (8)	0.7223 (4)	0.073 (4)
H328	0.488677	1.101218	0.745587	0.088*
C308	0.6958 (4)	0.8551 (7)	1.0135 (3)	0.067 (3)
C370	0.4993 (4)	0.6209 (8)	0.1908 (4)	0.072 (4)
C321	0.5612 (5)	0.8460 (8)	0.7655 (4)	0.074 (4)
C316	0.6659 (4)	0.8075 (7)	0.9815 (3)	0.065 (3)
C360	0.5489 (4)	0.4112 (7)	0.2268 (3)	0.065 (3)
C307	0.7178 (4)	0.9804 (6)	1.0489 (3)	0.059 (3)
C324	0.5612 (5)	0.9066 (8)	0.7317 (4)	0.070 (4)
C303	0.7907 (4)	0.8006 (7)	1.0890 (4)	0.070 (4)
C369	0.4726 (5)	0.6414 (8)	0.2171 (4)	0.083 (5)
H369	0.472157	0.603518	0.239105	0.100*
N312	0.6798 (5)	0.9052 (7)	0.6053 (4)	0.090 (4)
C352	0.6629 (4)	0.3037 (7)	0.4711 (4)	0.072 (4)
C315	0.6734 (5)	0.7209 (7)	0.9725 (4)	0.081 (4)
H315	0.698033	0.689976	0.987125	0.097*
C349	0.7940 (4)	0.2003 (8)	0.5727 (4)	0.075 (4)
H349	0.775097	0.169905	0.551799	0.090*
C353	0.6673 (5)	0.2152 (8)	0.4625 (4)	0.085 (4)
H353	0.691234	0.182216	0.476974	0.102*
C329	0.4592 (4)	1.2102 (8)	0.7167 (4)	0.077 (4)
H329	0.443129	1.224302	0.736388	0.092*
C342	0.7175 (4)	0.4721 (7)	0.5403 (4)	0.071 (4)
C339	0.7169 (4)	0.5693 (8)	0.5463 (4)	0.073 (4)
C317	0.6298 (5)	0.8510 (8)	0.9591 (4)	0.093 (5)
H317	0.623747	0.911622	0.964009	0.111*
C368	0.4468 (5)	0.7163 (8)	0.2112 (4)	0.078 (4)
H368	0.428887	0.728374	0.229641	0.093*
C334	0.6219 (5)	0.9363 (10)	0.6549 (5)	0.087 (4)
C345	0.7869 (4)	0.2887 (7)	0.5796 (4)	0.074 (4)
C326	0.5911 (5)	0.9530 (8)	0.6811 (4)	0.084 (4)
C358	0.5190 (5)	0.3563 (9)	0.2846 (4)	0.081 (4)
H358	0.498156	0.403191	0.280545	0.097*
C359	0.5211 (5)	0.2978 (9)	0.3161 (4)	0.084 (4)
H359	0.501663	0.306815	0.333523	0.101*
C354	0.6379 (5)	0.1743 (7)	0.4338 (4)	0.084 (5)
H354	0.641806	0.112977	0.428450	0.101*
C302	0.8182 (5)	0.8413 (8)	1.1206 (5)	0.106 (6)
H302	0.814019	0.902305	1.126292	0.127*
C310	0.7388 (5)	1.1217 (8)	1.0861 (4)	0.082 (4)
H310	0.757267	1.088915	1.106507	0.098*
C361	0.5774 (5)	0.4572 (8)	0.1759 (4)	0.083 (4)
C318	0.6037 (5)	0.8042 (8)	0.9301 (5)	0.107 (6)
H318	0.578996	0.833757	0.914889	0.128*
C350	0.6002 (5)	0.3043 (8)	0.4204 (5)	0.108 (6)
H350	0.576419	0.336228	0.405084	0.130*
C331	0.5076 (5)	1.1678 (9)	0.6620 (5)	0.091 (4)
H331	0.523896	1.156139	0.642182	0.109*
C311	0.7362 (6)	1.2128 (9)	1.0886 (5)	0.100 (5)
H311	0.752093	1.242320	1.111464	0.119*
C304	0.7984 (4)	0.7127 (8)	1.0804 (4)	0.079 (4)
H304	0.779851	0.682832	1.059034	0.095*
C305	0.8341 (4)	0.6685 (8)	1.1036 (5)	0.087 (5)
H305	0.840060	0.608293	1.097985	0.104*
C313	0.6881 (6)	1.1292 (8)	1.0251 (4)	0.093 (5)
H313	0.669024	1.101652	1.003443	0.111*
C337	0.7428 (7)	0.6961 (10)	0.5863 (6)	0.110 (6)
H337	0.759358	0.718698	0.610598	0.132*
C340	0.6913 (5)	0.6268 (9)	0.5202 (5)	0.092 (5)
H340	0.671126	0.604320	0.497881	0.110*
C314	0.6451 (5)	0.6785 (8)	0.9421 (4)	0.088 (5)
H314	0.650753	0.618578	0.935706	0.106*
C312	0.6900 (6)	1.2204 (9)	1.0285 (4)	0.097 (5)
H312	0.674548	1.255228	1.007073	0.116*
C301	0.8510 (5)	0.7945 (8)	1.1434 (5)	0.113 (7)
H301	0.867912	0.821389	1.166484	0.135*
C341	0.6954 (6)	0.7200 (9)	0.5271 (5)	0.094 (5)
H341	0.679676	0.759508	0.507791	0.113*
C351	0.6277 (5)	0.3502 (8)	0.4481 (5)	0.100 (6)
H351	0.623614	0.412097	0.451988	0.120*
C320	0.5282 (6)	0.8433 (10)	0.7847 (5)	0.093 (5)
H320	0.503539	0.880219	0.775876	0.112*
C363	0.6074 (5)	0.4443 (9)	0.1492 (5)	0.089 (4)
C338	0.7423 (6)	0.6062 (8)	0.5792 (5)	0.100 (5)
H338	0.760273	0.568294	0.597882	0.120*
C346	0.8153 (6)	0.3302 (8)	0.6102 (6)	0.138 (9)
H346	0.812544	0.392008	0.615357	0.165*
C356	0.5704 (6)	0.2709 (12)	0.2630 (6)	0.109 (6)
H356	0.587096	0.256051	0.243781	0.131*
C348	0.8289 (4)	0.1541 (8)	0.5963 (4)	0.086 (5)
H348	0.834037	0.093394	0.590739	0.104*
C347	0.8475 (6)	0.2798 (10)	0.6330 (5)	0.127 (8)
H347	0.865780	0.307873	0.655096	0.152*
C364	0.6438 (8)	0.3891 (13)	0.1611 (6)	0.131 (8)
H364	0.650592	0.361161	0.186395	0.157*
C330	0.4789 (6)	1.2429 (9)	0.6596 (6)	0.100 (6)
H330	0.477122	1.282360	0.637726	0.120*
C319	0.5294 (6)	0.7871 (11)	0.8175 (5)	0.098 (5)
H319	0.506129	0.788863	0.831199	0.118*
C371	0.4981 (6)	0.6776 (11)	0.1597 (6)	0.113 (6)
H371	0.515189	0.666859	0.140490	0.135*
C335	0.6193 (6)	0.9794 (12)	0.6189 (5)	0.106 (6)
H335	0.597602	1.023780	0.611057	0.127*
C365	0.6698 (7)	0.3785 (12)	0.1320 (7)	0.120 (7)
H365	0.692705	0.336110	0.138388	0.145*
C355	0.5694 (6)	0.2145 (12)	0.2964 (7)	0.121 (7)
H355	0.585875	0.160925	0.298714	0.145*
C372	0.4704 (8)	0.7532 (12)	0.1570 (7)	0.126 (8)
H372	0.470031	0.793322	0.135548	0.151*
C367	0.6060 (10)	0.4874 (14)	0.1141 (6)	0.140 (9)
H367	0.583794	0.530571	0.105903	0.168*
C333	0.6572 (6)	0.8785 (14)	0.6658 (6)	0.125 (7)
H333	0.663063	0.849386	0.690807	0.150*
C336	0.6465 (7)	0.9604 (13)	0.5946 (6)	0.111 (6)
H336	0.641790	0.987350	0.569100	0.133*
C366	0.6339 (9)	0.4723 (14)	0.0910 (7)	0.142 (9)
H366	0.629794	0.503980	0.066644	0.171*
C332	0.6837 (7)	0.8651 (13)	0.6383 (6)	0.123 (7)
H332	0.706526	0.822631	0.644861	0.147*
C322	0.6003 (8)	0.7996 (18)	0.7829 (7)	0.108 (6)	0.638 (19)
H322	0.625864	0.804786	0.772431	0.129*	0.638 (19)
C323	0.5993 (8)	0.7467 (19)	0.8159 (8)	0.108 (6)	0.638 (19)
H323	0.625438	0.719311	0.829505	0.129*	0.638 (19)
I312	0.3733 (5)	0.9044 (5)	0.2245 (3)	0.137 (2)	0.59 (3)
Zn36	0.4074 (4)	0.8690 (6)	0.1656 (4)	0.086 (2)	0.59 (3)
I311	0.4397 (3)	0.9786 (7)	0.1239 (6)	0.155 (3)	0.59 (3)
I405	0.5996 (2)	0.5016 (6)	0.86419 (18)	0.104 (3)	0.47 (4)
Zn43	0.5580 (7)	0.6513 (11)	0.8785 (6)	0.085 (3)	0.47 (4)
I406	0.4881 (6)	0.6754 (9)	0.9017 (3)	0.138 (3)	0.47 (4)
I404	0.80515 (16)	1.4194 (3)	1.12191 (19)	0.124 (2)	0.318 (5)
Zn42	0.7308 (3)	1.3936 (4)	1.0777 (3)	0.087 (2)	0.318 (5)
I403	0.7051 (3)	1.4816 (3)	1.0147 (2)	0.121 (2)	0.318 (5)
I408	0.6809 (8)	0.9681 (6)	0.4970 (4)	0.182 (6)	0.361 (12)
Zn44	0.7128 (7)	0.8931 (8)	0.5621 (6)	0.135 (6)	0.361 (12)
I407	0.7868 (6)	0.9365 (7)	0.6014 (5)	0.199 (6)	0.361 (12)
I309	0.5905 (2)	0.0056 (4)	0.35537 (17)	0.1013 (12)	0.75 (3)
Zn35	0.5588 (3)	0.1515 (5)	0.37186 (18)	0.0665 (16)	0.75 (3)
I310	0.48667 (12)	0.1655 (4)	0.3962 (2)	0.1080 (14)	0.75 (3)
Zn41	0.91526 (15)	0.6415 (5)	1.1715 (3)	0.0715 (15)	0.5238
I402	0.9440 (2)	0.5279 (5)	1.1308 (2)	0.1124 (12)	0.5238
I401	0.88343 (19)	0.6005 (4)	1.2307 (2)	0.142 (2)	0.5238
C7A	0.3242 (6)	0.9578 (10)	0.7264 (7)	0.071 (5)	0.4563
C1A	0.3161 (5)	0.6790 (7)	0.6988 (6)	0.081 (6)	0.4563
H1A	0.314546	0.617365	0.692327	0.098*	0.4563
C2A	0.3223 (5)	0.7416 (10)	0.6707 (4)	0.072 (5)	0.4563
H2A	0.324924	0.722697	0.644996	0.086*	0.4563
C3A	0.3246 (4)	0.8319 (9)	0.6802 (4)	0.060 (4)	0.4563
H3A	0.328837	0.874625	0.661033	0.072*	0.4563
C4A	0.3208 (5)	0.8595 (7)	0.7179 (5)	0.065 (4)	0.4563
C5A	0.3146 (5)	0.7970 (10)	0.7460 (4)	0.071 (5)	0.4563
C6A	0.3123 (5)	0.7067 (9)	0.7365 (5)	0.081 (6)	0.4563
H6A	0.308078	0.663965	0.755695	0.097*	0.4563
O2A	0.3923 (5)	0.9300 (12)	0.7690 (6)	0.080 (5)	0.4563
C8A	0.3612 (7)	0.9906 (11)	0.7523 (8)	0.077 (6)	0.4563
C9A	0.3643 (9)	1.0812 (12)	0.7607 (9)	0.089 (7)	0.4563
H9A	0.389562	1.104029	0.777992	0.107*	0.4563
C11A	0.2952 (9)	1.1062 (13)	0.7173 (9)	0.098 (8)	0.4563
H11A	0.273686	1.146472	0.704040	0.117*	0.4563
O1A	0.2910 (5)	0.7688 (13)	0.8086 (6)	0.081 (5)	0.4563
H1AA	0.291891	0.717628	0.798919	0.121*	0.4563
C10A	0.3309 (9)	1.1386 (14)	0.7442 (9)	0.099 (8)	0.4563
H10A	0.332535	1.199975	0.751165	0.119*	0.4563
C14A	0.4310 (9)	0.961 (3)	0.7953 (13)	0.128 (14)	0.4563
H14A	0.450859	0.986112	0.779757	0.192*	0.4563
H14B	0.445234	0.910264	0.811016	0.192*	0.4563
H14C	0.423434	1.006189	0.813083	0.192*	0.4563
C422	0.5744 (16)	0.7556 (18)	0.7636 (9)	0.108 (6)	0.362 (19)
H422	0.581482	0.732045	0.740078	0.129*	0.362 (19)
C423	0.5766 (17)	0.703 (2)	0.7972 (9)	0.108 (6)	0.362 (19)
H423	0.588725	0.644445	0.797738	0.129*	0.362 (19)
O3A	0.2555 (6)	0.9762 (12)	0.6846 (6)	0.089 (5)	0.4563
C12A	0.2905 (7)	1.0151 (12)	0.7097 (7)	0.078 (6)	0.4563
C15A	0.2183 (11)	1.033 (3)	0.6713 (11)	0.115 (12)	0.4563
H15A	0.222246	1.066412	0.647976	0.172*	0.4563
H15B	0.215249	1.073999	0.692579	0.172*	0.4563
H15C	0.192081	0.995663	0.664323	0.172*	0.4563
C13A	0.3111 (9)	0.8309 (16)	0.7869 (6)	0.087 (6)	0.4563
H13A	0.340689	0.844616	0.802275	0.104*	0.4563
H13B	0.294190	0.887048	0.783827	0.104*	0.4563

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
I409	0.135 (11)	0.039 (3)	0.157 (10)	−0.022 (4)	−0.098 (9)	0.013 (5)
I301	0.090 (4)	0.0730 (18)	0.124 (3)	0.0103 (17)	−0.006 (2)	0.0266 (18)
I308	0.1150 (18)	0.0418 (8)	0.1101 (16)	0.0182 (9)	0.0390 (13)	0.0168 (9)
I305	0.326 (13)	0.038 (2)	0.173 (6)	−0.005 (2)	−0.144 (8)	−0.016 (2)
I412	0.061 (3)	0.079 (2)	0.111 (3)	0.006 (2)	−0.028 (2)	−0.035 (2)
I302	0.103 (4)	0.058 (2)	0.253 (5)	0.012 (2)	−0.097 (3)	−0.067 (2)
I410	0.201 (11)	0.169 (10)	0.061 (6)	−0.084 (7)	0.020 (5)	0.000 (5)
I411	0.111 (3)	0.0262 (18)	0.121 (4)	−0.0027 (16)	−0.036 (2)	0.0083 (15)
I307	0.0944 (14)	0.0487 (12)	0.148 (2)	−0.0040 (8)	−0.0021 (12)	−0.0117 (10)
I306	0.129 (5)	0.230 (8)	0.076 (3)	−0.098 (5)	0.007 (2)	−0.025 (3)
I303	0.201 (3)	0.0593 (9)	0.0986 (13)	0.0568 (13)	0.0560 (15)	0.0424 (9)
I304	0.1220 (16)	0.0397 (7)	0.1719 (19)	−0.0199 (8)	0.0383 (14)	−0.0013 (9)
Zn45	0.040 (6)	0.053 (6)	0.116 (10)	−0.008 (5)	−0.031 (6)	0.033 (5)
Zn31	0.025 (3)	0.043 (2)	0.129 (3)	−0.014 (3)	−0.050 (3)	0.0057 (19)
Zn33	0.078 (6)	0.052 (3)	0.060 (3)	−0.037 (4)	−0.036 (4)	0.0128 (18)
Zn46	0.038 (4)	0.028 (3)	0.102 (4)	0.021 (3)	−0.039 (4)	−0.012 (2)
Zn34	0.085 (2)	0.038 (2)	0.096 (3)	0.0075 (14)	0.0134 (19)	0.0021 (17)
Zn32	0.122 (3)	0.0254 (11)	0.091 (2)	0.0090 (14)	0.029 (2)	0.0112 (11)
N304	0.080 (6)	0.024 (4)	0.075 (6)	−0.002 (4)	−0.028 (5)	0.010 (4)
N302	0.077 (6)	0.029 (4)	0.072 (6)	0.002 (4)	−0.022 (5)	0.011 (4)
N316	0.073 (5)	0.036 (4)	0.074 (6)	0.002 (4)	−0.016 (5)	0.016 (4)
N309	0.081 (6)	0.051 (5)	0.053 (5)	0.007 (4)	−0.009 (5)	0.006 (4)
N314	0.081 (6)	0.033 (4)	0.097 (7)	0.008 (4)	−0.019 (6)	0.018 (4)
N303	0.071 (5)	0.026 (4)	0.066 (5)	−0.005 (4)	−0.020 (4)	0.006 (3)
N320	0.088 (6)	0.036 (4)	0.068 (6)	0.001 (4)	−0.015 (5)	0.002 (4)
N311	0.067 (6)	0.046 (5)	0.085 (8)	0.001 (4)	−0.022 (6)	0.002 (5)
N321	0.093 (7)	0.042 (5)	0.062 (6)	0.004 (5)	0.001 (6)	−0.004 (4)
N305	0.146 (11)	0.033 (5)	0.085 (8)	0.008 (6)	0.028 (7)	0.011 (5)
N315	0.079 (6)	0.035 (4)	0.087 (7)	−0.005 (4)	−0.025 (5)	0.014 (4)
N301	0.082 (6)	0.038 (5)	0.100 (8)	−0.015 (4)	−0.045 (6)	0.016 (5)
N313	0.121 (9)	0.040 (5)	0.104 (9)	0.003 (6)	0.018 (8)	−0.002 (6)
N324	0.091 (7)	0.040 (5)	0.087 (8)	0.000 (5)	−0.031 (6)	0.004 (5)
N319	0.087 (7)	0.068 (7)	0.069 (7)	−0.001 (6)	0.007 (6)	0.005 (5)
N318	0.087 (7)	0.045 (5)	0.088 (7)	−0.006 (5)	−0.029 (6)	0.024 (5)
N307	0.096 (7)	0.059 (6)	0.071 (7)	0.009 (6)	−0.016 (6)	0.013 (5)
N306	0.113 (8)	0.043 (5)	0.066 (6)	−0.012 (5)	−0.034 (6)	0.017 (4)
N322	0.102 (8)	0.042 (5)	0.073 (7)	−0.003 (5)	−0.012 (6)	0.003 (5)
C362	0.087 (8)	0.042 (6)	0.048 (6)	−0.001 (5)	−0.008 (6)	0.005 (5)
N310	0.083 (7)	0.053 (6)	0.069 (7)	0.000 (5)	−0.020 (6)	0.006 (5)
C309	0.102 (8)	0.024 (5)	0.058 (6)	0.000 (5)	−0.001 (6)	0.005 (4)
C357	0.104 (9)	0.036 (5)	0.064 (7)	0.009 (6)	−0.007 (7)	−0.002 (5)
C344	0.081 (7)	0.037 (5)	0.083 (8)	−0.009 (5)	−0.023 (6)	0.022 (5)
C327	0.074 (7)	0.047 (6)	0.062 (7)	0.006 (5)	−0.026 (6)	0.013 (5)
C325	0.073 (7)	0.044 (6)	0.051 (6)	0.002 (5)	−0.009 (6)	0.001 (5)
N317	0.102 (8)	0.044 (5)	0.087 (7)	−0.006 (5)	−0.044 (6)	0.011 (5)
N308	0.116 (9)	0.046 (5)	0.065 (6)	0.021 (6)	0.002 (6)	0.009 (5)
C306	0.069 (6)	0.028 (5)	0.081 (7)	0.000 (4)	−0.018 (6)	0.014 (5)
N323	0.220 (18)	0.040 (6)	0.102 (10)	−0.022 (9)	0.071 (11)	0.005 (6)
C343	0.079 (7)	0.029 (5)	0.079 (8)	−0.003 (5)	−0.009 (6)	0.008 (5)
C328	0.087 (8)	0.052 (7)	0.063 (8)	0.008 (6)	−0.023 (7)	0.006 (5)
C308	0.083 (7)	0.032 (5)	0.071 (7)	−0.001 (5)	−0.017 (6)	0.007 (5)
C370	0.085 (8)	0.051 (7)	0.066 (8)	0.002 (6)	−0.016 (7)	0.007 (6)
C321	0.108 (10)	0.049 (6)	0.053 (7)	0.021 (6)	−0.011 (7)	0.010 (5)
C316	0.077 (7)	0.043 (6)	0.064 (7)	−0.002 (5)	−0.013 (6)	0.013 (5)
C360	0.090 (8)	0.038 (5)	0.053 (7)	0.001 (5)	−0.020 (6)	−0.005 (5)
C307	0.068 (6)	0.035 (5)	0.059 (6)	0.001 (4)	−0.021 (5)	0.005 (4)
C324	0.095 (8)	0.048 (6)	0.054 (7)	0.023 (6)	−0.012 (7)	0.002 (5)
C303	0.067 (6)	0.040 (5)	0.086 (8)	−0.008 (5)	−0.026 (6)	0.026 (5)
C369	0.129 (12)	0.046 (6)	0.056 (7)	−0.002 (7)	−0.025 (8)	0.010 (5)
N312	0.130 (10)	0.050 (6)	0.095 (9)	0.015 (6)	0.038 (8)	0.003 (6)
C352	0.078 (7)	0.042 (6)	0.079 (8)	−0.004 (5)	−0.026 (6)	0.016 (5)
C315	0.109 (9)	0.032 (5)	0.077 (8)	−0.003 (6)	−0.037 (7)	0.008 (5)
C349	0.079 (7)	0.047 (6)	0.079 (8)	0.007 (5)	−0.029 (6)	−0.006 (5)
C353	0.106 (10)	0.045 (6)	0.085 (9)	0.007 (6)	−0.024 (8)	0.010 (6)
C329	0.076 (7)	0.056 (7)	0.078 (8)	−0.002 (6)	−0.029 (6)	−0.008 (6)
C342	0.070 (7)	0.035 (5)	0.094 (9)	0.002 (5)	−0.015 (6)	0.014 (5)
C339	0.095 (8)	0.043 (6)	0.071 (8)	−0.001 (6)	−0.008 (7)	0.010 (5)
C317	0.098 (9)	0.046 (6)	0.103 (10)	0.009 (6)	−0.050 (8)	0.009 (6)
C368	0.098 (9)	0.042 (6)	0.081 (8)	0.000 (6)	−0.007 (7)	−0.008 (6)
C334	0.111 (11)	0.063 (8)	0.087 (10)	0.014 (8)	0.017 (9)	0.009 (7)
C345	0.081 (7)	0.041 (6)	0.080 (8)	−0.002 (5)	−0.030 (6)	0.021 (5)
C326	0.119 (11)	0.046 (6)	0.073 (8)	0.023 (7)	−0.014 (8)	0.007 (6)
C358	0.108 (10)	0.068 (8)	0.059 (8)	0.024 (7)	−0.001 (7)	0.017 (6)
C359	0.103 (10)	0.063 (8)	0.081 (9)	0.021 (7)	0.010 (8)	0.015 (7)
C354	0.103 (9)	0.033 (5)	0.092 (9)	0.007 (6)	−0.039 (8)	0.004 (5)
C302	0.120 (11)	0.033 (6)	0.121 (11)	−0.007 (6)	−0.074 (10)	−0.005 (6)
C310	0.107 (10)	0.043 (6)	0.078 (8)	−0.006 (6)	−0.021 (7)	0.005 (5)
C361	0.123 (11)	0.049 (7)	0.070 (8)	0.002 (7)	0.003 (8)	−0.013 (6)
C318	0.124 (11)	0.037 (6)	0.116 (11)	0.005 (6)	−0.075 (10)	0.001 (6)
C350	0.117 (11)	0.047 (7)	0.119 (11)	0.002 (7)	−0.070 (10)	0.020 (7)
C331	0.099 (10)	0.060 (8)	0.111 (11)	0.019 (7)	0.017 (9)	0.035 (8)
C311	0.137 (13)	0.045 (7)	0.104 (11)	−0.022 (8)	−0.005 (10)	−0.015 (7)
C304	0.075 (7)	0.044 (6)	0.098 (9)	−0.001 (5)	−0.029 (7)	0.000 (6)
C305	0.069 (7)	0.044 (6)	0.122 (11)	0.004 (5)	−0.038 (7)	0.016 (6)
C313	0.142 (13)	0.036 (6)	0.086 (9)	0.016 (7)	−0.007 (9)	0.003 (6)
C337	0.156 (16)	0.056 (8)	0.112 (12)	−0.006 (9)	0.012 (11)	0.005 (8)
C340	0.116 (11)	0.047 (7)	0.099 (10)	0.018 (7)	−0.008 (9)	0.013 (7)
C314	0.116 (10)	0.043 (6)	0.079 (8)	0.002 (6)	−0.038 (8)	0.007 (5)
C312	0.175 (16)	0.043 (7)	0.069 (8)	0.018 (8)	0.016 (9)	0.002 (6)
C301	0.119 (11)	0.038 (6)	0.131 (12)	−0.004 (6)	−0.089 (10)	0.006 (7)
C341	0.129 (12)	0.044 (7)	0.109 (12)	0.026 (8)	0.028 (10)	0.027 (7)
C351	0.097 (9)	0.033 (5)	0.132 (12)	0.004 (6)	−0.060 (9)	0.026 (6)
C320	0.114 (11)	0.066 (9)	0.092 (11)	0.005 (8)	0.004 (9)	0.042 (8)
C363	0.113 (11)	0.049 (7)	0.103 (11)	0.002 (7)	0.019 (9)	−0.005 (7)
C338	0.123 (12)	0.040 (6)	0.116 (12)	−0.009 (7)	−0.023 (10)	0.006 (7)
C346	0.159 (15)	0.030 (6)	0.165 (16)	−0.002 (7)	−0.103 (13)	−0.009 (7)
C356	0.115 (12)	0.097 (12)	0.119 (13)	0.033 (10)	0.035 (11)	0.033 (10)
C348	0.094 (8)	0.038 (6)	0.099 (9)	0.011 (6)	−0.046 (8)	0.001 (6)
C347	0.132 (13)	0.066 (9)	0.133 (13)	0.002 (9)	−0.087 (12)	−0.005 (8)
C364	0.20 (2)	0.101 (14)	0.114 (15)	0.033 (14)	0.086 (16)	0.024 (11)
C330	0.123 (12)	0.052 (8)	0.106 (12)	0.019 (8)	−0.018 (10)	0.033 (8)
C319	0.107 (11)	0.077 (9)	0.102 (11)	0.008 (8)	0.003 (9)	0.034 (8)
C371	0.136 (14)	0.079 (10)	0.124 (14)	0.013 (10)	0.028 (11)	0.050 (10)
C335	0.131 (13)	0.090 (11)	0.103 (12)	0.036 (10)	0.036 (11)	0.053 (10)
C365	0.147 (17)	0.065 (10)	0.151 (19)	0.020 (10)	0.034 (15)	0.001 (11)
C355	0.122 (14)	0.085 (12)	0.144 (17)	0.039 (10)	−0.002 (13)	0.048 (12)
C372	0.167 (19)	0.067 (10)	0.124 (16)	0.032 (11)	−0.018 (14)	0.031 (10)
C367	0.24 (3)	0.099 (14)	0.099 (14)	0.017 (15)	0.082 (17)	0.030 (11)
C333	0.126 (14)	0.128 (15)	0.111 (13)	0.067 (12)	0.001 (11)	0.049 (12)
C336	0.133 (14)	0.110 (14)	0.102 (13)	0.025 (12)	0.052 (12)	0.046 (11)
C366	0.24 (3)	0.076 (12)	0.138 (19)	0.026 (15)	0.089 (19)	0.025 (12)
C332	0.167 (18)	0.099 (13)	0.118 (15)	0.066 (13)	0.064 (14)	0.021 (11)
C322	0.117 (14)	0.100 (14)	0.098 (13)	0.043 (10)	0.004 (9)	0.053 (10)
C323	0.117 (14)	0.100 (14)	0.098 (13)	0.043 (10)	0.004 (9)	0.053 (10)
I312	0.096 (4)	0.116 (3)	0.160 (3)	0.029 (3)	−0.062 (3)	−0.071 (2)
Zn36	0.060 (4)	0.037 (2)	0.133 (4)	0.021 (3)	−0.047 (4)	−0.010 (2)
I311	0.132 (2)	0.051 (3)	0.251 (8)	0.001 (2)	−0.030 (4)	0.033 (4)
I405	0.150 (6)	0.039 (2)	0.092 (3)	−0.0066 (15)	−0.047 (3)	0.0015 (15)
Zn43	0.086 (7)	0.068 (3)	0.077 (4)	−0.049 (5)	−0.037 (5)	0.023 (2)
I406	0.136 (6)	0.166 (5)	0.106 (4)	−0.058 (4)	0.012 (3)	0.026 (4)
I404	0.111 (3)	0.066 (2)	0.195 (5)	−0.019 (2)	0.029 (3)	−0.039 (3)
Zn42	0.108 (5)	0.044 (3)	0.113 (6)	−0.001 (3)	0.032 (5)	0.002 (3)
I403	0.181 (5)	0.063 (2)	0.139 (4)	0.041 (3)	0.078 (4)	0.041 (2)
I408	0.351 (16)	0.075 (3)	0.170 (8)	0.098 (7)	0.170 (10)	0.069 (4)
Zn44	0.251 (18)	0.029 (3)	0.157 (13)	0.015 (8)	0.114 (12)	0.009 (6)
I407	0.279 (13)	0.078 (4)	0.281 (12)	−0.076 (7)	0.154 (11)	−0.038 (6)
I309	0.115 (2)	0.0513 (12)	0.1180 (16)	−0.0061 (13)	−0.022 (2)	−0.0071 (10)
Zn35	0.069 (4)	0.0523 (18)	0.0647 (19)	−0.009 (2)	−0.017 (2)	0.0112 (12)
I310	0.1074 (18)	0.136 (2)	0.076 (2)	−0.0427 (13)	0.0091 (12)	−0.0052 (17)
Zn41	0.025 (3)	0.0399 (18)	0.122 (3)	−0.018 (2)	−0.049 (3)	0.0162 (16)
I402	0.090 (3)	0.0520 (13)	0.162 (3)	−0.0080 (16)	−0.050 (3)	−0.0397 (16)
I401	0.0639 (19)	0.117 (3)	0.216 (4)	−0.0055 (15)	−0.0352 (19)	0.117 (3)
C7A	0.088 (10)	0.039 (7)	0.088 (13)	0.003 (7)	0.024 (9)	0.009 (7)
C1A	0.050 (11)	0.053 (10)	0.126 (14)	0.005 (9)	−0.016 (11)	0.006 (8)
C2A	0.043 (10)	0.051 (8)	0.106 (13)	0.009 (8)	−0.018 (10)	−0.006 (8)
C3A	0.040 (9)	0.043 (8)	0.088 (10)	0.014 (8)	−0.008 (9)	0.005 (7)
C4A	0.054 (10)	0.044 (7)	0.094 (10)	0.005 (7)	0.009 (9)	0.007 (6)
C5A	0.049 (10)	0.056 (8)	0.101 (10)	−0.001 (9)	−0.001 (9)	0.021 (7)
C6A	0.048 (11)	0.058 (9)	0.126 (13)	−0.005 (9)	−0.007 (12)	0.015 (9)
O2A	0.075 (9)	0.063 (9)	0.103 (13)	−0.005 (7)	0.020 (8)	−0.001 (9)
C8A	0.091 (11)	0.038 (8)	0.104 (14)	−0.010 (7)	0.026 (9)	0.002 (8)
C9A	0.130 (16)	0.045 (8)	0.097 (17)	−0.016 (9)	0.032 (13)	−0.004 (10)
C11A	0.152 (18)	0.051 (9)	0.095 (17)	0.029 (10)	0.037 (14)	0.017 (10)
O1A	0.064 (9)	0.076 (12)	0.092 (12)	0.015 (8)	−0.006 (8)	0.040 (9)
C10A	0.158 (19)	0.043 (11)	0.107 (18)	0.009 (10)	0.051 (13)	0.008 (11)
C14A	0.082 (16)	0.09 (2)	0.20 (3)	−0.008 (15)	−0.007 (17)	−0.04 (2)
C422	0.117 (14)	0.100 (14)	0.098 (13)	0.043 (10)	0.004 (9)	0.053 (10)
C423	0.117 (14)	0.100 (14)	0.098 (13)	0.043 (10)	0.004 (9)	0.053 (10)
O3A	0.122 (12)	0.070 (10)	0.073 (11)	0.045 (9)	0.016 (9)	0.008 (8)
C12A	0.120 (12)	0.052 (9)	0.067 (12)	0.027 (8)	0.034 (9)	0.014 (8)
C15A	0.136 (18)	0.10 (2)	0.10 (2)	0.070 (18)	0.026 (17)	0.031 (19)
C13A	0.086 (15)	0.071 (13)	0.101 (12)	0.008 (12)	0.014 (12)	0.028 (9)

Geometric parameters (Å, º)

I409—Zn45	2.56 (3)	C329—H329	0.9500
I301—Zn31	2.456 (14)	C342—C339	1.471 (16)
I308—Zn34	2.539 (7)	C339—C340	1.377 (17)
I305—Zn33	2.37 (2)	C339—C338	1.362 (18)
I412—Zn46	2.463 (17)	C317—H317	0.9500
I302—Zn31	2.583 (16)	C317—C318	1.349 (17)
I410—Zn45	2.40 (3)	C368—H368	0.9500
I411—Zn46	2.564 (17)	C334—C326	1.47 (2)
I307—Zn34	2.526 (5)	C334—C335	1.39 (2)
I306—Zn33	2.556 (19)	C334—C333	1.40 (2)
I303—Zn32	2.520 (4)	C345—C346	1.380 (16)
I304—Zn32	2.526 (5)	C358—H358	0.9500
Zn45—N319	2.08 (3)	C358—C359	1.386 (19)
Zn45—N318	2.19 (2)	C359—H359	0.9500
Zn31—N311^i	2.261 (12)	C354—H354	0.9500
Zn31—N301	1.997 (12)	C302—H302	0.9500
Zn33—N307	2.004 (18)	C302—C301	1.355 (16)
Zn33—N306	1.971 (16)	C310—H310	0.9500
Zn46—N324	2.255 (16)	C310—C311	1.371 (18)
Zn46—N317^ii	2.039 (14)	C361—C363	1.46 (2)
Zn34—N313	2.064 (13)	C318—H318	0.9500
Zn34—N312	2.078 (16)	C350—H350	0.9500
Zn32—N305	2.110 (10)	C350—C351	1.337 (17)
Zn32—N323^iii	1.964 (16)	C331—H331	0.9500
N304—C308	1.335 (13)	C331—C330	1.43 (2)
N304—C307	1.324 (12)	C311—H311	0.9500
N302—C306	1.307 (13)	C304—H304	0.9500
N302—C308	1.361 (13)	C304—C305	1.403 (15)
N316—C344	1.351 (13)	C305—H305	0.9500
N316—C343	1.308 (14)	C313—H313	0.9500
N309—C325	1.329 (15)	C313—C312	1.371 (18)
N309—C324	1.341 (15)	C337—H337	0.9500
N314—C344	1.347 (15)	C337—C338	1.37 (2)
N314—C342	1.344 (15)	C340—H340	0.9500
N303—C306	1.344 (13)	C340—C341	1.419 (19)
N303—C307	1.332 (12)	C314—H314	0.9500
N320—C362	1.353 (15)	C312—H312	0.9500
N320—C360	1.351 (15)	C301—H301	0.9500
N311—C329	1.299 (17)	C341—H341	0.9500
N311—C330	1.31 (2)	C351—H351	0.9500
N311—Zn41^iv	1.921 (12)	C320—H320	0.9500
N321—C360	1.289 (17)	C320—C319	1.40 (2)
N321—C361	1.339 (17)	C363—C364	1.40 (3)
N305—C311	1.345 (19)	C363—C367	1.36 (2)
N305—C312	1.296 (19)	C338—H338	0.9500
N305—Zn42	2.126 (13)	C346—H346	0.9500
N315—C343	1.350 (14)	C346—C347	1.374 (18)
N315—C342	1.323 (13)	C356—H356	0.9500
N301—C305	1.342 (15)	C356—C355	1.43 (2)
N301—C301	1.335 (17)	C348—H348	0.9500
N301—Zn41	2.206 (11)	C347—H347	0.9500
N313—C337	1.36 (2)	C364—H364	0.9500
N313—C341	1.31 (2)	C364—C365	1.43 (3)
N313—Zn44	2.104 (16)	C330—H330	0.9500
N324—C368	1.294 (18)	C319—H319	0.9500
N324—C372	1.31 (3)	C371—H371	0.9500
N324—Zn36	1.897 (15)	C371—C372	1.42 (3)
N319—C359	1.304 (17)	C335—H335	0.9500
N319—C355	1.27 (2)	C335—C336	1.34 (2)
N319—Zn35	2.025 (13)	C365—H365	0.9500
N318—C354	1.360 (14)	C355—H355	0.9500
N318—C350	1.323 (17)	C372—H372	0.9500
N318—Zn35	2.018 (12)	C367—H367	0.9500
N307—C319	1.300 (18)	C367—C366	1.32 (3)
N307—C323	1.37 (3)	C333—H333	0.9500
N307—Zn43	2.10 (2)	C333—C332	1.40 (3)
N307—C423	1.37 (3)	C336—H336	0.9500
N306—C318	1.325 (16)	C366—H366	0.9500
N306—C314	1.331 (15)	C332—H332	0.9500
N306—Zn43	2.219 (19)	C322—H322	0.9500
N322—C362	1.300 (17)	C322—C323	1.39 (3)
N322—C361	1.364 (17)	C323—H323	0.9500
C362—C370	1.464 (17)	I312—Zn36	2.541 (14)
N310—C325	1.329 (17)	Zn36—I311	2.528 (15)
N310—C326	1.350 (16)	I405—Zn43	2.69 (3)
C309—C307	1.482 (13)	Zn43—I406	2.52 (2)
C309—C310	1.375 (16)	I404—Zn42	2.539 (10)
C309—C313	1.382 (16)	Zn42—I403	2.524 (10)
C357—C360	1.521 (18)	I408—Zn44	2.522 (16)
C357—C358	1.33 (2)	Zn44—I407	2.521 (19)
C357—C356	1.35 (2)	I309—Zn35	2.515 (9)
C344—C352	1.478 (15)	Zn35—I310	2.584 (9)
C327—C325	1.458 (16)	Zn41—I402	2.491 (13)
C327—C328	1.361 (19)	Zn41—I401	2.524 (12)
C327—C331	1.384 (18)	C7A—C4A	1.501 (15)
N317—C348	1.332 (14)	C7A—C8A	1.400 (15)
N317—C347	1.315 (19)	C7A—C12A	1.391 (15)
N317—Zn36^v	2.132 (13)	C1A—H1A	0.9500
N308—C324	1.296 (18)	C1A—C2A	1.3900
N308—C326	1.362 (17)	C1A—C6A	1.3900
C306—C303	1.488 (13)	C2A—H2A	0.9500
N323—C365	1.26 (2)	C2A—C3A	1.3900
N323—C366	1.31 (3)	C3A—H3A	0.9500
N323—Zn42^vi	2.31 (2)	C3A—C4A	1.3900
C343—C345	1.492 (14)	C4A—C5A	1.3900
C328—H328	0.9500	C5A—C6A	1.3900
C328—C329	1.389 (17)	C5A—C13A	1.523 (18)
C308—C316	1.476 (15)	C6A—H6A	0.9500
C370—C369	1.39 (2)	O2A—C8A	1.371 (16)
C370—C371	1.36 (2)	O2A—C14A	1.432 (14)
C321—C324	1.475 (18)	C8A—C9A	1.388 (15)
C321—C320	1.34 (2)	C9A—H9A	0.9500
C321—C322	1.43 (2)	C9A—C10A	1.384 (16)
C321—C422	1.42 (3)	C11A—H11A	0.9500
C316—C315	1.366 (16)	C11A—C10A	1.386 (16)
C316—C317	1.397 (15)	C11A—C12A	1.391 (16)
C303—C302	1.381 (15)	O1A—H1AA	0.8400
C303—C304	1.383 (17)	O1A—C13A	1.421 (14)
C369—H369	0.9500	C10A—H10A	0.9500
C369—C368	1.376 (18)	C14A—H14A	0.9800
N312—C336	1.32 (2)	C14A—H14B	0.9800
N312—C332	1.27 (2)	C14A—H14C	0.9800
N312—Zn44	1.99 (2)	C422—H422	0.9500
C352—C353	1.372 (17)	C422—C423	1.39 (3)
C352—C351	1.406 (14)	C423—H423	0.9500
C315—H315	0.9500	O3A—C12A	1.379 (17)
C315—C314	1.381 (16)	O3A—C15A	1.437 (14)
C349—H349	0.9500	C15A—H15A	0.9800
C349—C345	1.373 (16)	C15A—H15B	0.9800
C349—C348	1.404 (14)	C15A—H15C	0.9800
C353—H353	0.9500	C13A—H13A	0.9900
C353—C354	1.351 (17)	C13A—H13B	0.9900
I410—Zn45—I409	126.2 (11)	C309—C310—H310	120.3
N319—Zn45—I409	103.8 (11)	C311—C310—C309	119.5 (12)
N319—Zn45—I410	119.7 (10)	C311—C310—H310	120.3
N319—Zn45—N318	96.7 (10)	N321—C361—N322	123.2 (15)
N318—Zn45—I409	97.9 (7)	N321—C361—C363	119.3 (13)
N318—Zn45—I410	106.2 (11)	N322—C361—C363	117.5 (13)
I301—Zn31—I302	127.8 (5)	N306—C318—C317	124.3 (11)
N311^i—Zn31—I301	109.1 (6)	N306—C318—H318	117.8
N311^i—Zn31—I302	103.4 (5)	C317—C318—H318	117.8
N301—Zn31—I301	109.2 (6)	N318—C350—H350	117.0
N301—Zn31—I302	106.5 (7)	N318—C350—C351	126.1 (11)
N301—Zn31—N311^i	96.1 (5)	C351—C350—H350	117.0
I305—Zn33—I306	118.9 (8)	C327—C331—H331	122.0
N307—Zn33—I305	109.5 (8)	C327—C331—C330	116.0 (16)
N307—Zn33—I306	103.2 (7)	C330—C331—H331	122.0
N306—Zn33—I305	114.0 (8)	N305—C311—C310	121.7 (13)
N306—Zn33—I306	101.9 (8)	N305—C311—H311	119.2
N306—Zn33—N307	108.3 (8)	C310—C311—H311	119.2
I412—Zn46—I411	127.6 (5)	C303—C304—H304	120.6
N324—Zn46—I412	109.8 (7)	C303—C304—C305	118.8 (11)
N324—Zn46—I411	100.9 (6)	C305—C304—H304	120.6
N317^ii—Zn46—I412	108.9 (7)	N301—C305—C304	120.1 (11)
N317^ii—Zn46—I411	110.8 (8)	N301—C305—H305	120.0
N317^ii—Zn46—N324	93.0 (6)	C304—C305—H305	120.0
I307—Zn34—I308	122.0 (3)	C309—C313—H313	120.6
N313—Zn34—I308	109.0 (5)	C312—C313—C309	118.8 (13)
N313—Zn34—I307	108.8 (4)	C312—C313—H313	120.6
N313—Zn34—N312	100.3 (6)	N313—C337—H337	119.4
N312—Zn34—I308	103.9 (4)	N313—C337—C338	121.1 (16)
N312—Zn34—I307	110.7 (5)	C338—C337—H337	119.4
I303—Zn32—I304	120.99 (14)	C339—C340—H340	120.5
N305—Zn32—I303	111.3 (4)	C339—C340—C341	119.0 (14)
N305—Zn32—I304	104.8 (4)	C341—C340—H340	120.5
N323^iii—Zn32—I303	111.6 (6)	N306—C314—C315	121.5 (12)
N323^iii—Zn32—I304	103.8 (6)	N306—C314—H314	119.3
N323^iii—Zn32—N305	102.6 (5)	C315—C314—H314	119.3
C307—N304—C308	117.0 (8)	N305—C312—C313	123.2 (13)
C306—N302—C308	115.1 (9)	N305—C312—H312	118.4
C343—N316—C344	114.8 (10)	C313—C312—H312	118.4
C325—N309—C324	115.5 (12)	N301—C301—C302	121.0 (11)
C342—N314—C344	115.4 (8)	N301—C301—H301	119.5
C307—N303—C306	115.2 (8)	C302—C301—H301	119.5
C360—N320—C362	113.2 (12)	N313—C341—C340	122.7 (12)
C329—N311—Zn31^iv	121.8 (12)	N313—C341—H341	118.7
C329—N311—C330	118.2 (12)	C340—C341—H341	118.7
C329—N311—Zn41^iv	126.9 (12)	C352—C351—H351	121.2
C330—N311—Zn31^iv	119.5 (9)	C350—C351—C352	117.6 (11)
C330—N311—Zn41^iv	114.9 (10)	C350—C351—H351	121.2
C360—N321—C361	116.5 (12)	C321—C320—H320	119.3
C311—N305—Zn32	124.1 (10)	C321—C320—C319	121.4 (15)
C311—N305—Zn42	101.6 (9)	C319—C320—H320	119.3
C312—N305—Zn32	117.3 (9)	C364—C363—C361	119.2 (15)
C312—N305—C311	118.6 (11)	C367—C363—C361	126.0 (17)
C312—N305—Zn42	138.9 (9)	C367—C363—C364	114.5 (19)
C342—N315—C343	114.4 (9)	C339—C338—C337	122.1 (14)
C305—N301—Zn31	116.0 (8)	C339—C338—H338	119.0
C305—N301—Zn41	120.4 (8)	C337—C338—H338	119.0
C301—N301—Zn31	121.3 (8)	C345—C346—H346	120.9
C301—N301—C305	120.9 (9)	C347—C346—C345	118.2 (12)
C301—N301—Zn41	118.6 (7)	C347—C346—H346	120.9
C337—N313—Zn34	114.6 (11)	C357—C356—H356	121.9
C337—N313—Zn44	130.0 (13)	C357—C356—C355	116.3 (18)
C341—N313—Zn34	127.5 (9)	C355—C356—H356	121.9
C341—N313—C337	117.8 (12)	N317—C348—C349	120.0 (11)
C341—N313—Zn44	111.9 (11)	N317—C348—H348	120.0
C368—N324—Zn46	122.0 (13)	C349—C348—H348	120.0
C368—N324—C372	116.7 (13)	N317—C347—C346	124.5 (12)
C368—N324—Zn36	129.9 (14)	N317—C347—H347	117.8
C372—N324—Zn46	120.5 (11)	C346—C347—H347	117.8
C372—N324—Zn36	113.0 (11)	C363—C364—H364	122.8
C359—N319—Zn45	114.5 (13)	C363—C364—C365	114.3 (18)
C359—N319—Zn35	126.7 (12)	C365—C364—H364	122.8
C355—N319—Zn45	129.6 (13)	N311—C330—C331	124.4 (14)
C355—N319—C359	115.6 (13)	N311—C330—H330	117.8
C355—N319—Zn35	117.7 (11)	C331—C330—H330	117.8
C354—N318—Zn45	127.0 (10)	N307—C319—C320	121.5 (18)
C354—N318—Zn35	119.7 (8)	N307—C319—H319	119.3
C350—N318—Zn45	115.8 (10)	C320—C319—H319	119.3
C350—N318—C354	116.1 (10)	C370—C371—H371	121.0
C350—N318—Zn35	124.2 (8)	C370—C371—C372	118 (2)
C319—N307—Zn33	127.1 (13)	C372—C371—H371	121.0
C319—N307—C323	117.7 (14)	C334—C335—H335	119.0
C319—N307—Zn43	116.8 (13)	C336—C335—C334	122.1 (15)
C319—N307—C423	108.8 (18)	C336—C335—H335	119.0
C323—N307—Zn33	112.3 (11)	N323—C365—C364	129 (2)
C423—N307—Zn43	123.0 (14)	N323—C365—H365	115.4
C318—N306—Zn33	122.5 (9)	C364—C365—H365	115.4
C318—N306—C314	118.2 (10)	N319—C355—C356	125.0 (16)
C318—N306—Zn43	117.7 (10)	N319—C355—H355	117.5
C314—N306—Zn33	119.2 (10)	C356—C355—H355	117.5
C314—N306—Zn43	123.6 (9)	N324—C372—C371	124.4 (18)
C362—N322—C361	115.0 (12)	N324—C372—H372	117.8
N320—C362—C370	118.2 (13)	C371—C372—H372	117.8
N322—C362—N320	126.2 (11)	C363—C367—H367	118.4
N322—C362—C370	115.6 (11)	C366—C367—C363	123 (2)
C325—N310—C326	115.9 (12)	C366—C367—H367	118.4
C310—C309—C307	121.4 (9)	C334—C333—H333	121.3
C310—C309—C313	117.8 (10)	C334—C333—C332	117.4 (16)
C313—C309—C307	120.7 (10)	C332—C333—H333	121.3
C358—C357—C360	123.3 (11)	N312—C336—C335	121.8 (15)
C358—C357—C356	118.4 (14)	N312—C336—H336	119.1
C356—C357—C360	118.0 (15)	C335—C336—H336	119.1
N316—C344—C352	116.3 (10)	N323—C366—C367	125 (2)
N314—C344—N316	123.7 (10)	N323—C366—H366	117.4
N314—C344—C352	120.0 (9)	C367—C366—H366	117.4
C328—C327—C325	121.9 (11)	N312—C332—C333	125.2 (16)
C328—C327—C331	118.2 (12)	N312—C332—H332	117.4
C331—C327—C325	119.9 (14)	C333—C332—H332	117.4
N309—C325—C327	118.2 (13)	C321—C322—H322	121.4
N310—C325—N309	124.5 (11)	C323—C322—C321	117 (2)
N310—C325—C327	117.4 (11)	C323—C322—H322	121.4
C348—N317—Zn46^v	118.8 (8)	N307—C323—C322	122.1 (18)
C348—N317—Zn36^v	123.5 (8)	N307—C323—H323	118.9
C347—N317—Zn46^v	120.8 (9)	C322—C323—H323	118.9
C347—N317—C348	118.7 (10)	N324—Zn36—N317^ii	101.2 (6)
C347—N317—Zn36^v	117.8 (8)	N324—Zn36—I312	105.4 (8)
C324—N308—C326	116.1 (11)	N324—Zn36—I311	111.6 (7)
N302—C306—N303	125.6 (8)	N317^ii—Zn36—I312	101.6 (6)
N302—C306—C303	117.1 (9)	N317^ii—Zn36—I311	106.4 (7)
N303—C306—C303	117.2 (9)	I311—Zn36—I312	127.1 (4)
Zn32^vi—N323—Zn42^vi	22.2 (3)	N307—Zn43—N306	96.3 (8)
C365—N323—Zn32^vi	126.7 (17)	N307—Zn43—I405	103.2 (9)
C365—N323—C366	113.0 (19)	N307—Zn43—I406	111.6 (9)
C365—N323—Zn42^vi	107.9 (16)	N306—Zn43—I405	100.9 (8)
C366—N323—Zn32^vi	120.3 (14)	N306—Zn43—I406	107.1 (9)
C366—N323—Zn42^vi	137.2 (14)	I406—Zn43—I405	131.8 (7)
N316—C343—N315	126.4 (9)	N305—Zn42—N323^iii	91.6 (6)
N316—C343—C345	118.5 (10)	N305—Zn42—I404	119.1 (5)
N315—C343—C345	115.0 (9)	N305—Zn42—I403	102.2 (5)
C327—C328—H328	119.5	N323^iii—Zn42—I404	122.7 (6)
C327—C328—C329	121.0 (12)	N323^iii—Zn42—I403	92.8 (5)
C329—C328—H328	119.5	I403—Zn42—I404	121.8 (3)
N304—C308—N302	122.9 (9)	N313—Zn44—I408	115.2 (8)
N304—C308—C316	120.1 (9)	N313—Zn44—I407	100.6 (8)
N302—C308—C316	117.0 (9)	N312—Zn44—N313	101.8 (8)
C369—C370—C362	121.6 (12)	N312—Zn44—I408	116.8 (9)
C371—C370—C362	121.5 (16)	N312—Zn44—I407	98.1 (9)
C371—C370—C369	116.8 (14)	I407—Zn44—I408	120.9 (6)
C320—C321—C324	122.3 (12)	N319—Zn35—I309	109.3 (5)
C320—C321—C322	117.5 (14)	N319—Zn35—I310	102.3 (6)
C320—C321—C422	105 (2)	N318—Zn35—N319	104.5 (5)
C322—C321—C324	119.2 (17)	N318—Zn35—I309	109.9 (5)
C422—C321—C324	120.1 (17)	N318—Zn35—I310	105.1 (5)
C315—C316—C308	121.0 (10)	I309—Zn35—I310	124.0 (3)
C315—C316—C317	118.5 (10)	N311^i—Zn41—N301	100.2 (5)
C317—C316—C308	120.4 (11)	N311^i—Zn41—I402	111.7 (6)
N320—C360—C357	114.7 (13)	N311^i—Zn41—I401	109.3 (6)
N321—C360—N320	125.8 (11)	N301—Zn41—I402	109.0 (5)
N321—C360—C357	119.5 (11)	N301—Zn41—I401	101.3 (5)
N304—C307—N303	123.8 (9)	I402—Zn41—I401	122.6 (4)
N304—C307—C309	117.9 (8)	C8A—C7A—C4A	118.9 (13)
N303—C307—C309	118.2 (8)	C12A—C7A—C4A	120.6 (14)
N309—C324—C321	117.0 (13)	C12A—C7A—C8A	120.5 (12)
N308—C324—N309	125.3 (12)	C2A—C1A—H1A	120.0
N308—C324—C321	117.7 (11)	C2A—C1A—C6A	120.0
C302—C303—C306	120.8 (11)	C6A—C1A—H1A	120.0
C302—C303—C304	118.8 (10)	C1A—C2A—H2A	120.0
C304—C303—C306	120.4 (10)	C3A—C2A—C1A	120.0
C370—C369—H369	120.0	C3A—C2A—H2A	120.0
C368—C369—C370	120.1 (13)	C2A—C3A—H3A	120.0
C368—C369—H369	120.0	C2A—C3A—C4A	120.0
C336—N312—Zn34	124.6 (12)	C4A—C3A—H3A	120.0
C336—N312—Zn44	110.6 (13)	C3A—C4A—C7A	117.3 (15)
C332—N312—Zn34	117.1 (13)	C5A—C4A—C7A	122.7 (15)
C332—N312—C336	118.1 (16)	C5A—C4A—C3A	120.0
C332—N312—Zn44	131.1 (13)	C4A—C5A—C6A	120.0
C353—C352—C344	122.1 (10)	C4A—C5A—C13A	117.8 (13)
C353—C352—C351	117.4 (11)	C6A—C5A—C13A	122.2 (13)
C351—C352—C344	120.5 (11)	C1A—C6A—H6A	120.0
C316—C315—H315	120.2	C5A—C6A—C1A	120.0
C316—C315—C314	119.6 (11)	C5A—C6A—H6A	120.0
C314—C315—H315	120.2	C8A—O2A—C14A	120 (2)
C345—C349—H349	119.6	O2A—C8A—C7A	117.5 (14)
C345—C349—C348	120.8 (10)	O2A—C8A—C9A	123.1 (16)
C348—C349—H349	119.6	C9A—C8A—C7A	119.4 (13)
C352—C353—H353	119.6	C8A—C9A—H9A	119.8
C354—C353—C352	120.8 (11)	C10A—C9A—C8A	120.4 (15)
C354—C353—H353	119.6	C10A—C9A—H9A	119.8
N311—C329—C328	122.2 (15)	C10A—C11A—H11A	119.7
N311—C329—H329	118.9	C10A—C11A—C12A	120.6 (15)
C328—C329—H329	118.9	C12A—C11A—H11A	119.7
N314—C342—C339	117.7 (9)	C13A—O1A—H1AA	109.5
N315—C342—N314	124.8 (10)	C9A—C10A—C11A	119.8 (15)
N315—C342—C339	117.2 (10)	C9A—C10A—H10A	120.1
C340—C339—C342	123.4 (11)	C11A—C10A—H10A	120.1
C338—C339—C342	119.7 (10)	O2A—C14A—H14A	109.5
C338—C339—C340	116.9 (12)	O2A—C14A—H14B	109.5
C316—C317—H317	121.1	O2A—C14A—H14C	109.5
C318—C317—C316	117.8 (12)	H14A—C14A—H14B	109.5
C318—C317—H317	121.1	H14A—C14A—H14C	109.5
N324—C368—C369	124.0 (16)	H14B—C14A—H14C	109.5
N324—C368—H368	118.0	C321—C422—H422	121.0
C369—C368—H368	118.0	C423—C422—C321	118 (3)
C335—C334—C326	123.0 (14)	C423—C422—H422	121.0
C335—C334—C333	115.1 (17)	N307—C423—C422	121 (2)
C333—C334—C326	121.9 (15)	N307—C423—H423	119.3
C349—C345—C343	121.8 (10)	C422—C423—H423	119.3
C349—C345—C346	117.6 (10)	C12A—O3A—C15A	116 (2)
C346—C345—C343	120.6 (11)	C11A—C12A—C7A	119.0 (14)
N310—C326—N308	122.6 (16)	O3A—C12A—C7A	115.9 (15)
N310—C326—C334	119.9 (13)	O3A—C12A—C11A	124.9 (16)
N308—C326—C334	117.4 (12)	O3A—C15A—H15A	109.5
C357—C358—H358	120.3	O3A—C15A—H15B	109.5
C357—C358—C359	119.4 (13)	O3A—C15A—H15C	109.5
C359—C358—H358	120.3	H15A—C15A—H15B	109.5
N319—C359—C358	123.9 (16)	H15A—C15A—H15C	109.5
N319—C359—H359	118.1	H15B—C15A—H15C	109.5
C358—C359—H359	118.1	C5A—C13A—H13A	108.9
N318—C354—H354	119.0	C5A—C13A—H13B	108.9
C353—C354—N318	121.9 (11)	O1A—C13A—C5A	113.2 (19)
C353—C354—H354	119.0	O1A—C13A—H13A	108.9
C303—C302—H302	119.9	O1A—C13A—H13B	108.9
C301—C302—C303	120.3 (11)	H13A—C13A—H13B	107.8
C301—C302—H302	119.9
Zn45—N319—C359—C358	177.1 (13)	C334—C333—C332—N312	4 (4)
Zn45—N319—C355—C356	−177.3 (15)	C345—C349—C348—N317	2 (3)
Zn45—N318—C354—C353	−165.5 (16)	C345—C346—C347—N317	4 (4)
Zn45—N318—C350—C351	167.2 (19)	C326—N310—C325—N309	−2.4 (16)
Zn31^iv—N311—C329—C328	168.5 (9)	C326—N310—C325—C327	176.0 (10)
Zn31^iv—N311—C330—C331	−167.7 (12)	C326—N308—C324—N309	2.8 (19)
Zn31—N301—C305—C304	168.1 (13)	C326—N308—C324—C321	−174.2 (11)
Zn31—N301—C301—C302	−170.6 (15)	C326—C334—C335—C336	−177.0 (18)
Zn33—N307—C319—C320	174.5 (13)	C326—C334—C333—C332	178.1 (18)
Zn33—N307—C323—C322	−179 (3)	C358—C357—C360—N320	−0.7 (16)
Zn33—N306—C318—C317	−178.8 (16)	C358—C357—C360—N321	−179.9 (12)
Zn33—N306—C314—C315	179.5 (14)	C358—C357—C356—C355	−10 (2)
Zn46—N324—C368—C369	169.7 (10)	C359—N319—C355—C356	10 (3)
Zn46—N324—C372—C371	−169.3 (15)	C354—N318—C350—C351	−2 (3)
Zn46^v—N317—C348—C349	164.1 (13)	C302—C303—C304—C305	−1 (2)
Zn46^v—N317—C347—C346	−167 (2)	C310—C309—C307—N304	173.5 (14)
Zn34—N313—C337—C338	−175.7 (16)	C310—C309—C307—N303	−10 (2)
Zn34—N313—C341—C340	−179.2 (13)	C310—C309—C313—C312	5 (3)
Zn34—N312—C336—C335	−169.8 (16)	C361—N321—C360—N320	2.1 (16)
Zn34—N312—C332—C333	171.0 (19)	C361—N321—C360—C357	−178.8 (10)
Zn32—N305—C311—C310	179.0 (13)	C361—N322—C362—N320	−2.2 (17)
Zn32—N305—C312—C313	−173.8 (15)	C361—N322—C362—C370	177.1 (10)
Zn32^vi—N323—C365—C364	177.9 (18)	C361—C363—C364—C365	177.5 (16)
Zn32^vi—N323—C366—C367	180 (2)	C361—C363—C367—C366	−179 (2)
N304—C308—C316—C315	173.1 (14)	C318—N306—C314—C315	2 (2)
N304—C308—C316—C317	−5 (2)	C350—N318—C354—C353	2 (2)
N302—C306—C303—C302	179.4 (15)	C331—C327—C325—N309	−169.4 (12)
N302—C306—C303—C304	0 (2)	C331—C327—C325—N310	12.0 (16)
N302—C308—C316—C315	−4 (2)	C331—C327—C328—C329	2.7 (18)
N302—C308—C316—C317	177.8 (14)	C311—N305—C312—C313	5 (3)
N316—C344—C352—C353	−2 (2)	C304—C303—C302—C301	−2 (3)
N316—C344—C352—C351	178.4 (15)	C305—N301—C301—C302	−7 (3)
N316—C343—C345—C349	−2 (2)	C313—C309—C307—N304	−9 (2)
N316—C343—C345—C346	176.3 (17)	C313—C309—C307—N303	167.5 (14)
N314—C344—C352—C353	176.0 (15)	C313—C309—C310—C311	0 (2)
N314—C344—C352—C351	−4 (2)	C337—N313—C341—C340	1 (3)
N314—C342—C339—C340	−4 (2)	C340—C339—C338—C337	0 (3)
N314—C342—C339—C338	175.4 (15)	C314—N306—C318—C317	−1 (3)
N303—C306—C303—C302	3 (2)	C312—N305—C311—C310	1 (3)
N303—C306—C303—C304	−176.5 (13)	C301—N301—C305—C304	3 (2)
N320—C362—C370—C369	4.9 (16)	C341—N313—C337—C338	4 (3)
N320—C362—C370—C371	−171.0 (13)	C351—C352—C353—C354	−2 (3)
N321—C361—C363—C364	−22 (2)	C320—C321—C324—N309	17.5 (19)
N321—C361—C363—C367	164.6 (18)	C320—C321—C324—N308	−165.2 (14)
N315—C343—C345—C349	−179.9 (14)	C320—C321—C322—C323	7 (4)
N315—C343—C345—C346	−2 (2)	C320—C321—C422—C423	−42 (5)
N315—C342—C339—C340	171.2 (16)	C363—C364—C365—N323	7 (3)
N315—C342—C339—C338	−10 (2)	C363—C367—C366—N323	−2 (4)
N313—C337—C338—C339	−5 (3)	C338—C339—C340—C341	5 (3)
N318—C350—C351—C352	0 (3)	C356—C357—C360—N320	173.2 (13)
N322—C362—C370—C369	−174.4 (11)	C356—C357—C360—N321	−6.0 (18)
N322—C362—C370—C371	9.7 (18)	C356—C357—C358—C359	11 (2)
N322—C361—C363—C364	158.1 (16)	C348—N317—C347—C346	−2 (3)
N322—C361—C363—C367	−16 (2)	C348—C349—C345—C343	178.6 (14)
C362—N320—C360—N321	−4.7 (15)	C348—C349—C345—C346	0 (3)
C362—N320—C360—C357	176.2 (9)	C347—N317—C348—C349	−1 (3)
C362—N322—C361—N321	−1.0 (18)	C364—C363—C367—C366	7 (3)
C362—N322—C361—C363	179.3 (11)	C330—N311—C329—C328	−3.1 (18)
C362—C370—C369—C368	−176.6 (11)	C319—N307—C323—C322	−17 (4)
C362—C370—C371—C372	177.2 (15)	C319—N307—C423—C422	31 (5)
C309—C310—C311—N305	−3 (3)	C371—C370—C369—C368	−0.5 (19)
C309—C313—C312—N305	−8 (3)	C335—C334—C326—N310	−14 (2)
C357—C358—C359—N319	−1 (2)	C335—C334—C326—N308	162.6 (16)
C357—C356—C355—N319	−1 (3)	C335—C334—C333—C332	−5 (3)
C344—N316—C343—N315	−3 (2)	C365—N323—C366—C367	0 (4)
C344—N316—C343—C345	179.8 (12)	C355—N319—C359—C358	−9 (2)
C344—N314—C342—N315	1 (2)	C372—N324—C368—C369	0 (2)
C344—N314—C342—C339	175.2 (13)	C372—N324—Zn36—N317^ii	84.0 (14)
C344—C352—C353—C354	178.3 (15)	C372—N324—Zn36—I312	−170.5 (12)
C344—C352—C351—C350	−178.0 (16)	C372—N324—Zn36—I311	−28.9 (14)
C327—C328—C329—N311	−0.3 (18)	C367—C363—C364—C365	−8 (3)
C327—C331—C330—N311	−2 (2)	C333—C334—C326—N310	162.9 (16)
C325—N309—C324—N308	−3.2 (17)	C333—C334—C326—N308	−21 (2)
C325—N309—C324—C321	173.8 (10)	C333—C334—C335—C336	6 (3)
C325—N310—C326—N308	1.9 (18)	C336—N312—C332—C333	−4 (3)
C325—N310—C326—C334	178.3 (12)	C366—N323—C365—C364	−2 (3)
C325—C327—C328—C329	−176.8 (10)	C332—N312—C336—C335	5 (3)
C325—C327—C331—C330	177.8 (12)	C322—C321—C324—N309	−151.3 (18)
C306—N302—C308—N304	7 (2)	C322—C321—C324—N308	26 (2)
C306—N302—C308—C316	−176.1 (12)	C322—C321—C320—C319	−9 (3)
C306—N303—C307—N304	3.5 (19)	C323—N307—C319—C320	16 (3)
C306—N303—C307—C309	−173.0 (12)	Zn36—N324—C368—C369	171.7 (10)
C306—C303—C302—C301	177.9 (17)	Zn36—N324—C372—C371	−172.5 (16)
C306—C303—C304—C305	178.9 (14)	Zn36^v—N317—C348—C349	177.5 (13)
C343—N316—C344—N314	7 (2)	Zn36^v—N317—C347—C346	179 (2)
C343—N316—C344—C352	−174.8 (12)	Zn43—N307—C319—C320	−178.9 (14)
C343—N315—C342—N314	3 (2)	Zn43—N307—C423—C422	173 (4)
C343—N315—C342—C339	−171.0 (13)	Zn43—N306—C318—C317	171.5 (17)
C343—C345—C346—C347	178.7 (19)	Zn43—N306—C314—C315	−170.5 (14)
C328—C327—C325—N309	10.1 (16)	Zn42—N305—C311—C310	−171.0 (16)
C328—C327—C325—N310	−168.5 (10)	Zn42—N305—C312—C313	172.0 (14)
C328—C327—C331—C330	−2 (2)	Zn42^vi—N323—C365—C364	165 (2)
C308—N304—C307—N303	−1 (2)	Zn42^vi—N323—C366—C367	−161.7 (19)
C308—N304—C307—C309	175.4 (12)	Zn44—N313—C337—C338	177.8 (16)
C308—N302—C306—N303	−4 (2)	Zn44—N313—C341—C340	−173.7 (15)
C308—N302—C306—C303	179.8 (12)	Zn44—N312—C336—C335	180.0 (18)
C308—C316—C315—C314	−179.2 (14)	Zn44—N312—C332—C333	−178.1 (19)
C308—C316—C317—C318	179.8 (16)	Zn35—N319—C359—C358	171.8 (11)
C370—C369—C368—N324	0.0 (19)	Zn35—N319—C355—C356	−170.9 (16)
C370—C371—C372—N324	−1 (3)	Zn35—N318—C354—C353	−176.7 (13)
C321—C320—C319—N307	−3 (3)	Zn35—N318—C350—C351	177.0 (16)
C321—C322—C323—N307	5 (4)	Zn41^iv—N311—C329—C328	174.3 (9)
C321—C422—C423—N307	8 (7)	Zn41^iv—N311—C330—C331	−173.6 (13)
C316—C315—C314—N306	−1 (3)	Zn41—N301—C305—C304	178.4 (12)
C316—C317—C318—N306	0 (3)	Zn41—N301—C301—C302	178.1 (15)
C360—N320—C362—N322	4.7 (15)	C7A—C4A—C5A—C6A	−179.2 (15)
C360—N320—C362—C370	−174.5 (9)	C7A—C4A—C5A—C13A	0.1 (19)
C360—N321—C361—N322	1.0 (18)	C7A—C8A—C9A—C10A	1 (5)
C360—N321—C361—C363	−179.3 (11)	C1A—C2A—C3A—C4A	0.0
C360—C357—C358—C359	−175.3 (12)	C2A—C1A—C6A—C5A	0.0
C360—C357—C356—C355	176.0 (15)	C2A—C3A—C4A—C7A	179.2 (14)
C307—N304—C308—N302	−4 (2)	C2A—C3A—C4A—C5A	0.0
C307—N304—C308—C316	178.8 (12)	C3A—C4A—C5A—C6A	0.0
C307—N303—C306—N302	−1 (2)	C3A—C4A—C5A—C13A	179.3 (17)
C307—N303—C306—C303	175.3 (12)	C4A—C7A—C8A—O2A	−1 (4)
C307—C309—C310—C311	177.1 (15)	C4A—C7A—C8A—C9A	−179 (3)
C307—C309—C313—C312	−172.2 (15)	C4A—C7A—C12A—C11A	−178 (3)
C324—N309—C325—N310	3.0 (15)	C4A—C7A—C12A—O3A	−2 (4)
C324—N309—C325—C327	−175.5 (10)	C4A—C5A—C6A—C1A	0.0
C324—N308—C326—N310	−2.1 (19)	C4A—C5A—C13A—O1A	160.4 (15)
C324—N308—C326—C334	−178.5 (12)	C6A—C1A—C2A—C3A	0.0
C324—C321—C320—C319	−178.0 (14)	C6A—C5A—C13A—O1A	−20 (3)
C324—C321—C322—C323	177 (2)	O2A—C8A—C9A—C10A	−177 (3)
C324—C321—C422—C423	176 (3)	C8A—C7A—C4A—C3A	−109 (2)
C303—C302—C301—N301	6 (3)	C8A—C7A—C4A—C5A	70 (3)
C303—C304—C305—N301	0 (2)	C8A—C7A—C12A—C11A	4 (5)
C369—C370—C371—C372	1 (2)	C8A—C7A—C12A—O3A	−180 (3)
C352—C353—C354—N318	0 (3)	C8A—C9A—C10A—C11A	−3 (5)
C315—C316—C317—C318	1 (2)	C10A—C11A—C12A—C7A	−6 (5)
C349—C345—C346—C347	−3 (3)	C10A—C11A—C12A—O3A	178 (3)
C353—C352—C351—C350	2 (3)	C14A—O2A—C8A—C7A	179 (3)
C329—N311—C330—C331	4 (2)	C14A—O2A—C8A—C9A	−3 (5)
C342—N314—C344—N316	−7 (2)	C422—C321—C324—N309	154 (3)
C342—N314—C344—C352	175.7 (13)	C422—C321—C324—N308	−29 (3)
C342—N315—C343—N316	−3 (2)	C422—C321—C320—C319	40 (3)
C342—N315—C343—C345	175.2 (13)	C423—N307—C319—C320	−34 (3)
C342—C339—C340—C341	−175.5 (15)	C12A—C7A—C4A—C3A	73 (3)
C342—C339—C338—C337	−179.6 (18)	C12A—C7A—C4A—C5A	−108 (3)
C339—C340—C341—N313	−6 (3)	C12A—C7A—C8A—O2A	177 (3)
C317—C316—C315—C314	−1 (2)	C12A—C7A—C8A—C9A	−1 (5)
C368—N324—C372—C371	1 (3)	C12A—C11A—C10A—C9A	6 (5)
C368—N324—Zn36—N317^ii	−88.1 (13)	C15A—O3A—C12A—C7A	172 (3)
C368—N324—Zn36—I312	17.4 (12)	C15A—O3A—C12A—C11A	−11 (4)
C368—N324—Zn36—I311	159.0 (10)	C13A—C5A—C6A—C1A	−179.3 (18)
C334—C335—C336—N312	−6 (3)

Symmetry codes: (i) x+1/2, −y+2, z+1/2; (ii) x−1/2, −y+1, z−1/2; (iii) x, y+1, z+1; (iv) x−1/2, −y+2, z−1/2; (v) x+1/2, −y+1, z+1/2; (vi) x, y−1, z−1.

(2',6'-dimethoxy-[1,1'-biphenyl]-2-yl)methanol (absorbed in crystalline sponge) (25_1_48b)

Crystal data

C36H24I6N12Zn3	F(000) = 5856
Mr = 1582.18	Dx = 1.359 Mg m^−3
Monoclinic, C2/c	Cu Kα radiation, λ = 1.54184 Å
a = 34.458 (2) Å	Cell parameters from 6447 reflections
b = 15.0078 (4) Å	θ = 3.0–65.4°
c = 30.486 (3) Å	µ = 20.09 mm^−1
β = 101.242 (7)°	T = 100 K
V = 15463.2 (18) Å^3	Block, colourless
Z = 8	0.18 × 0.15 × 0.05 mm

Data collection

Rigaku 007HF equipped with Varimax confocal mirrors and a UG2 goniometer and HyPix 6000HE detector diffractometer	14069 independent reflections
Radiation source: Rotating anode, Rigaku 007 HF	8590 reflections with I > 2σ(I)
Varimax focusing mirrors monochromator	Rint = 0.055
Detector resolution: 10 pixels mm^-1	θmax = 68.3°, θmin = 2.6°
profile data from ω–scans	h = −41→41
Absorption correction: analytical CrysAlisPro 1.171.41.122a (Rigaku Oxford Diffraction, 2021) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.	k = −12→18
Tmin = 0.105, Tmax = 0.412	l = −36→32
51956 measured reflections

Refinement

Refinement on F^2	Primary atom site location: dual
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.090	H-atom parameters constrained
wR(F^2) = 0.321	w = 1/[σ^2(Fo^2) + (0.1819P)^2 + 28.0903P] where P = (Fo^2 + 2Fc^2)/3
S = 1.12	(Δ/σ)max < 0.001
14069 reflections	Δρmax = 0.86 e Å^−3
575 parameters	Δρmin = −0.74 e Å^−3
37 restraints

Special details

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 (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
I402	0.47640 (8)	1.1478 (2)	0.86550 (10)	0.0831 (6)	0.413
I401	0.38485 (10)	1.2383 (2)	0.94349 (12)	0.0914 (7)	0.413
I405	0.6086 (3)	0.7434 (4)	0.5990 (4)	0.198 (4)	0.324 (12)
I406	0.6472 (3)	0.5805 (5)	0.4928 (6)	0.226 (5)	0.324 (12)
I304	0.26601 (12)	0.26775 (12)	0.70552 (12)	0.1333 (11)	0.516 (6)
Zn41	0.41986 (11)	1.1216 (3)	0.90623 (15)	0.0673 (14)	0.413
I303	0.37079 (10)	0.33840 (15)	0.80597 (7)	0.1303 (12)	0.516 (6)
Zn43	0.6228 (4)	0.5973 (5)	0.5646 (6)	0.188 (8)	0.324 (12)
Zn32	0.32753 (16)	0.3582 (2)	0.73057 (15)	0.1023 (12)	0.516 (6)
N308	0.4607 (3)	0.3567 (5)	0.5844 (4)	0.097 (3)
N311	0.4362 (3)	−0.0170 (6)	0.4515 (4)	0.102 (3)
N309	0.4266 (3)	0.2224 (5)	0.5604 (4)	0.096 (3)
N302	0.3190 (2)	0.8185 (4)	0.7495 (4)	0.107 (3)
N310	0.4801 (2)	0.2719 (5)	0.5263 (3)	0.101 (3)
N303	0.2801 (3)	0.9459 (4)	0.7269 (4)	0.111 (3)
N304	0.2656 (3)	0.8089 (5)	0.6878 (4)	0.106 (3)
C326	0.4837 (4)	0.3407 (7)	0.5546 (5)	0.107 (4)
N305	0.1701 (3)	1.0306 (5)	0.6026 (4)	0.128 (4)
N301	0.3806 (3)	1.0481 (5)	0.8582 (4)	0.122 (4)
C334	0.5164 (3)	0.4027 (5)	0.5511 (5)	0.097 (4)
C325	0.4504 (3)	0.2148 (6)	0.5314 (4)	0.092 (3)
C327	0.4469 (4)	0.1298 (6)	0.5058 (4)	0.101 (4)
N306	0.3097 (5)	0.4954 (6)	0.7187 (6)	0.149 (5)
C303	0.3353 (3)	0.9551 (6)	0.7885 (4)	0.097 (3)
C331	0.4731 (3)	0.1108 (6)	0.4759 (5)	0.099 (4)
H331	0.494289	0.150143	0.473822	0.119*
C309	0.2290 (3)	0.9419 (7)	0.6604 (5)	0.116 (4)
C324	0.4325 (3)	0.2956 (6)	0.5877 (4)	0.102 (4)
C306	0.3095 (3)	0.9051 (5)	0.7527 (4)	0.097 (3)
C307	0.2601 (3)	0.8967 (5)	0.6920 (4)	0.104 (4)
C330	0.4672 (4)	0.0340 (8)	0.4499 (4)	0.109 (4)
H330	0.485253	0.018454	0.431194	0.131*
N00W	0.3545 (8)	0.342 (2)	0.6794 (12)	0.141 (3)	0.48 (3)
C308	0.2947 (3)	0.7757 (6)	0.7183 (4)	0.105 (4)
C316	0.3014 (3)	0.6756 (5)	0.7171 (4)	0.105 (4)
C336	0.5670 (3)	0.4610 (8)	0.5176 (6)	0.116 (4)
H336	0.579841	0.462944	0.492764	0.140*
C302	0.3282 (4)	1.0436 (6)	0.7952 (5)	0.120 (3)
H302	0.308063	1.073999	0.774979	0.144*
C335	0.5355 (4)	0.4017 (8)	0.5157 (5)	0.115 (4)
H335	0.527756	0.362576	0.491070	0.138*
C313	0.2057 (4)	0.8992 (7)	0.6246 (6)	0.155 (7)
H313	0.208957	0.837226	0.620200	0.186*
C310	0.2209 (4)	1.0324 (6)	0.6664 (5)	0.131 (6)
H310	0.235254	1.065305	0.690875	0.157*
C301	0.3503 (4)	1.0886 (6)	0.8312 (4)	0.120 (3)
H301	0.343955	1.148573	0.836838	0.144*
C311	0.1925 (4)	1.0700 (7)	0.6366 (6)	0.136 (6)
H311	0.187956	1.131764	0.640346	0.163*
C312	0.1780 (4)	0.9462 (8)	0.5955 (5)	0.139 (6)
H312	0.163944	0.917342	0.569424	0.167*
C329	0.4144 (5)	−0.0023 (10)	0.4795 (7)	0.142 (6)
H329	0.394994	−0.045773	0.482392	0.170*
C328	0.4168 (5)	0.0738 (10)	0.5068 (7)	0.141 (6)
H328	0.397893	0.085104	0.525017	0.170*
C323	0.3928 (8)	0.3754 (19)	0.6858 (10)	0.141 (3)	0.48 (3)
H323	0.405628	0.394636	0.714690	0.170*	0.48 (3)
C304	0.3604 (13)	0.9124 (11)	0.8231 (12)	0.120 (3)	0.55 (7)
H304	0.362161	0.849236	0.822708	0.144*	0.55 (7)
C315	0.3336 (4)	0.6357 (8)	0.7454 (7)	0.154 (7)
H315	0.353617	0.669529	0.764064	0.184*
C317	0.2747 (4)	0.6225 (6)	0.6874 (6)	0.138 (6)
H317	0.253432	0.648212	0.666756	0.166*
C314	0.3342 (7)	0.5455 (8)	0.7444 (6)	0.174 (9)
H314	0.354834	0.516670	0.764679	0.209*
C305	0.3821 (12)	0.9570 (9)	0.8568 (11)	0.120 (3)	0.55 (7)
H305	0.398864	0.925495	0.880175	0.144*	0.55 (7)
C318	0.2806 (5)	0.5317 (8)	0.6896 (7)	0.148 (6)
H318	0.263230	0.494261	0.669618	0.178*
C420	0.3683 (6)	0.2773 (19)	0.6104 (12)	0.141 (3)	0.48 (3)
H420	0.359123	0.240250	0.585188	0.170*	0.48 (3)
C419	0.3434 (8)	0.297 (2)	0.6396 (11)	0.141 (3)	0.48 (3)
H419	0.316676	0.277578	0.631663	0.170*	0.48 (3)
C333	0.5286 (7)	0.4568 (14)	0.5899 (7)	0.146 (6)	0.761
H333	0.514930	0.461113	0.614066	0.175*	0.761
I305	0.61517 (13)	0.74048 (16)	0.5847 (2)	0.205 (2)	0.676 (12)
Zn33	0.62976 (14)	0.5942 (3)	0.55237 (19)	0.1279 (17)	0.676 (12)
I306	0.65342 (11)	0.5753 (3)	0.47918 (13)	0.214 (2)	0.676 (12)
N312	0.5797 (3)	0.5132 (7)	0.5507 (5)	0.119 (4)
I404	0.24521 (14)	0.2851 (2)	0.6730 (3)	0.214 (3)	0.484 (6)
Zn42	0.3107 (2)	0.3536 (2)	0.7071 (4)	0.161 (3)	0.484 (6)
I403	0.34571 (18)	0.3007 (2)	0.7821 (3)	0.234 (3)	0.484 (6)
I301	0.37751 (16)	1.2284 (2)	0.93888 (18)	0.210 (3)	0.5532
Zn31	0.4197 (2)	1.1189 (4)	0.9053 (3)	0.181 (5)	0.5532
I302	0.47902 (16)	1.1516 (3)	0.87182 (19)	0.239 (3)	0.5532
C332	0.5664 (7)	0.5063 (15)	0.5872 (8)	0.146 (6)	0.761
H332	0.580926	0.533303	0.613530	0.175*	0.761
I501	0.3949 (6)	1.2459 (16)	0.9092 (7)	0.080*	0.0337
I502	0.4731 (8)	1.1477 (18)	0.8470 (9)	0.080*	0.0337
Zn51	0.4260 (18)	1.116 (6)	0.890 (3)	0.080*	0.0337
C432	0.5492 (12)	0.540 (3)	0.566 (2)	0.146 (6)	0.239
H432	0.551302	0.596752	0.580432	0.175*	0.239
C433	0.5103 (10)	0.4905 (19)	0.563 (2)	0.146 (6)	0.239
H433	0.486327	0.514699	0.569242	0.175*	0.239
C404	0.3714 (10)	0.9228 (19)	0.8104 (14)	0.120 (3)	0.45 (7)
H404	0.381612	0.869472	0.800161	0.144*	0.45 (7)
C405	0.3921 (10)	0.9652 (17)	0.8454 (14)	0.120 (3)	0.45 (7)
H405	0.415231	0.938144	0.862144	0.144*	0.45 (7)
C320	0.3749 (5)	0.2553 (11)	0.6160 (7)	0.141 (3)	0.52 (3)
H320	0.370444	0.207983	0.594953	0.170*	0.52 (3)
C321	0.4071 (3)	0.3118 (7)	0.6175 (4)	0.106 (3)
C422	0.4136 (4)	0.3810 (9)	0.6484 (6)	0.141 (3)	0.48 (3)
H422	0.430574	0.429470	0.645295	0.170*	0.48 (3)
C423	0.3879 (6)	0.3938 (12)	0.6777 (7)	0.141 (3)	0.52 (3)
H423	0.389234	0.450677	0.691592	0.170*	0.52 (3)
N307	0.3557 (6)	0.3372 (14)	0.6763 (8)	0.141 (3)	0.52 (3)
C319	0.3492 (5)	0.2680 (14)	0.6454 (9)	0.141 (3)	0.52 (3)
H319	0.327177	0.229396	0.644409	0.170*	0.52 (3)
C322	0.4197 (8)	0.3594 (17)	0.6564 (8)	0.141 (3)	0.52 (3)
H322	0.446949	0.369335	0.668449	0.170*	0.52 (3)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
I402	0.0845 (10)	0.0761 (15)	0.0776 (9)	−0.0252 (10)	−0.0114 (10)	0.0001 (10)
I401	0.0993 (11)	0.0488 (12)	0.1135 (16)	0.0068 (8)	−0.0102 (12)	−0.0096 (10)
I405	0.184 (5)	0.044 (2)	0.352 (10)	0.021 (2)	0.017 (7)	−0.019 (3)
I406	0.128 (4)	0.121 (4)	0.413 (16)	0.011 (3)	0.013 (6)	0.050 (6)
I304	0.151 (2)	0.0483 (8)	0.206 (3)	−0.0292 (10)	0.0481 (17)	−0.0330 (11)
Zn41	0.071 (2)	0.054 (3)	0.0656 (19)	0.004 (2)	−0.0158 (19)	0.0071 (19)
I303	0.204 (3)	0.0525 (11)	0.1260 (14)	0.0246 (12)	0.0123 (13)	0.0108 (8)
Zn43	0.144 (8)	0.035 (3)	0.36 (2)	−0.005 (3)	−0.004 (9)	0.023 (5)
Zn32	0.132 (3)	0.0391 (15)	0.130 (3)	0.0101 (16)	0.010 (2)	−0.0045 (14)
N308	0.093 (5)	0.051 (4)	0.136 (7)	0.003 (4)	−0.009 (5)	−0.002 (4)
N311	0.098 (6)	0.058 (5)	0.131 (7)	−0.019 (4)	−0.021 (6)	−0.013 (5)
N309	0.091 (5)	0.055 (4)	0.130 (7)	−0.001 (4)	−0.012 (5)	−0.002 (4)
N302	0.092 (5)	0.029 (3)	0.179 (9)	−0.005 (3)	−0.023 (5)	0.009 (4)
N310	0.091 (5)	0.051 (4)	0.136 (7)	−0.011 (4)	−0.037 (5)	0.000 (4)
N303	0.119 (6)	0.027 (3)	0.155 (8)	−0.012 (3)	−0.056 (6)	−0.008 (4)
N304	0.103 (5)	0.036 (3)	0.157 (8)	−0.019 (3)	−0.027 (5)	−0.004 (4)
C326	0.104 (7)	0.057 (6)	0.136 (9)	−0.002 (5)	−0.039 (7)	−0.004 (6)
N305	0.117 (6)	0.050 (4)	0.177 (9)	−0.015 (4)	−0.072 (6)	0.023 (5)
N301	0.130 (7)	0.053 (4)	0.145 (7)	−0.030 (4)	−0.066 (6)	0.013 (5)
C334	0.092 (6)	0.028 (4)	0.149 (9)	0.008 (4)	−0.027 (7)	0.001 (5)
C325	0.089 (6)	0.041 (4)	0.122 (8)	−0.009 (4)	−0.037 (6)	0.012 (5)
C327	0.118 (8)	0.047 (5)	0.116 (7)	−0.022 (5)	−0.030 (7)	0.001 (5)
N306	0.171 (11)	0.040 (5)	0.233 (15)	0.008 (6)	0.029 (11)	0.001 (7)
C303	0.108 (7)	0.048 (4)	0.115 (7)	−0.022 (4)	−0.029 (6)	0.001 (5)
C331	0.087 (6)	0.049 (5)	0.139 (9)	−0.012 (4)	−0.033 (7)	−0.002 (5)
C309	0.102 (7)	0.050 (5)	0.171 (11)	−0.016 (5)	−0.037 (7)	0.004 (6)
C324	0.094 (6)	0.053 (5)	0.136 (9)	−0.006 (5)	−0.032 (6)	−0.006 (5)
C306	0.093 (6)	0.021 (3)	0.160 (9)	−0.015 (3)	−0.017 (6)	0.007 (4)
C307	0.105 (6)	0.032 (4)	0.150 (9)	−0.023 (4)	−0.038 (6)	0.001 (5)
C330	0.107 (7)	0.073 (6)	0.126 (8)	0.005 (6)	−0.028 (6)	0.009 (6)
N00W	0.160 (7)	0.058 (4)	0.203 (8)	0.002 (4)	0.027 (6)	−0.001 (5)
C308	0.109 (7)	0.036 (4)	0.149 (9)	−0.005 (4)	−0.025 (7)	0.006 (5)
C316	0.110 (7)	0.031 (4)	0.153 (9)	−0.006 (4)	−0.021 (7)	0.003 (5)
C336	0.094 (7)	0.064 (6)	0.172 (12)	−0.009 (5)	−0.020 (7)	−0.011 (7)
C302	0.140 (6)	0.040 (2)	0.144 (6)	−0.005 (3)	−0.060 (5)	0.002 (3)
C335	0.109 (8)	0.079 (7)	0.139 (10)	−0.039 (6)	−0.017 (8)	0.001 (7)
C313	0.154 (11)	0.039 (5)	0.217 (15)	−0.015 (6)	−0.097 (11)	0.015 (7)
C310	0.130 (8)	0.037 (4)	0.184 (12)	−0.008 (5)	−0.073 (9)	−0.005 (6)
C301	0.140 (6)	0.040 (2)	0.144 (6)	−0.005 (3)	−0.060 (5)	0.002 (3)
C311	0.119 (8)	0.049 (5)	0.201 (14)	−0.013 (5)	−0.064 (9)	0.019 (7)
C312	0.142 (10)	0.063 (6)	0.168 (12)	−0.012 (6)	−0.080 (9)	−0.003 (7)
C329	0.124 (11)	0.087 (9)	0.211 (18)	−0.036 (8)	0.025 (12)	−0.009 (10)
C328	0.158 (12)	0.089 (9)	0.190 (15)	−0.034 (9)	0.067 (12)	−0.043 (10)
C323	0.160 (7)	0.058 (4)	0.203 (8)	0.002 (4)	0.027 (6)	−0.001 (5)
C304	0.140 (6)	0.040 (2)	0.144 (6)	−0.005 (3)	−0.060 (5)	0.002 (3)
C315	0.129 (10)	0.058 (6)	0.239 (18)	−0.010 (6)	−0.050 (11)	0.025 (9)
C317	0.123 (8)	0.033 (4)	0.232 (16)	−0.003 (5)	−0.031 (10)	−0.006 (7)
C314	0.27 (2)	0.041 (6)	0.173 (14)	0.007 (9)	−0.048 (15)	0.016 (7)
C305	0.140 (6)	0.040 (2)	0.144 (6)	−0.005 (3)	−0.060 (5)	0.002 (3)
C318	0.160 (12)	0.047 (6)	0.225 (17)	−0.024 (7)	0.003 (13)	−0.025 (8)
C420	0.160 (7)	0.058 (4)	0.203 (8)	0.002 (4)	0.027 (6)	−0.001 (5)
C419	0.160 (7)	0.058 (4)	0.203 (8)	0.002 (4)	0.027 (6)	−0.001 (5)
C333	0.164 (12)	0.120 (11)	0.141 (11)	−0.090 (10)	0.000 (9)	−0.031 (9)
I305	0.174 (2)	0.0485 (11)	0.314 (4)	−0.0079 (11)	−0.150 (3)	0.0299 (14)
Zn33	0.0857 (18)	0.084 (3)	0.176 (3)	−0.0315 (15)	−0.066 (2)	0.055 (2)
I306	0.1139 (16)	0.306 (5)	0.195 (2)	−0.052 (2)	−0.0350 (14)	0.151 (3)
N312	0.089 (5)	0.074 (6)	0.178 (11)	−0.009 (5)	−0.017 (7)	−0.002 (7)
I404	0.155 (3)	0.0639 (15)	0.440 (9)	−0.0531 (16)	0.095 (4)	−0.093 (3)
Zn42	0.158 (5)	0.0252 (15)	0.298 (10)	−0.002 (2)	0.042 (5)	0.005 (3)
I403	0.271 (5)	0.0658 (16)	0.361 (7)	0.018 (2)	0.053 (5)	0.052 (3)
I301	0.277 (5)	0.0575 (15)	0.229 (4)	0.055 (2)	−0.118 (3)	−0.0172 (15)
Zn31	0.204 (6)	0.037 (2)	0.237 (8)	−0.026 (3)	−0.117 (5)	−0.005 (3)
I302	0.258 (5)	0.118 (3)	0.276 (6)	−0.101 (3)	−0.105 (4)	0.025 (3)
C332	0.164 (12)	0.120 (11)	0.141 (11)	−0.090 (10)	0.000 (9)	−0.031 (9)
C432	0.164 (12)	0.120 (11)	0.141 (11)	−0.090 (10)	0.000 (9)	−0.031 (9)
C433	0.164 (12)	0.120 (11)	0.141 (11)	−0.090 (10)	0.000 (9)	−0.031 (9)
C404	0.140 (6)	0.040 (2)	0.144 (6)	−0.005 (3)	−0.060 (5)	0.002 (3)
C405	0.140 (6)	0.040 (2)	0.144 (6)	−0.005 (3)	−0.060 (5)	0.002 (3)
C320	0.160 (7)	0.058 (4)	0.203 (8)	0.002 (4)	0.027 (6)	−0.001 (5)
C321	0.095 (7)	0.085 (7)	0.130 (9)	0.002 (6)	−0.001 (7)	0.002 (7)
C422	0.160 (7)	0.058 (4)	0.203 (8)	0.002 (4)	0.027 (6)	−0.001 (5)
C423	0.160 (7)	0.058 (4)	0.203 (8)	0.002 (4)	0.027 (6)	−0.001 (5)
N307	0.160 (7)	0.058 (4)	0.203 (8)	0.002 (4)	0.027 (6)	−0.001 (5)
C319	0.160 (7)	0.058 (4)	0.203 (8)	0.002 (4)	0.027 (6)	−0.001 (5)
C322	0.160 (7)	0.058 (4)	0.203 (8)	0.002 (4)	0.027 (6)	−0.001 (5)

Geometric parameters (Å, º)

I402—Zn41	2.537 (5)	C336—N312	1.285 (18)
I401—Zn41	2.519 (5)	C302—H302	0.9500
I405—Zn43	2.520 (11)	C302—C301	1.384 (15)
I406—Zn43	2.504 (15)	C335—H335	0.9500
I304—Zn32	2.508 (5)	C313—H313	0.9500
Zn41—N311^i	2.094 (10)	C313—C312	1.367 (16)
Zn41—N301	2.103 (9)	C310—H310	0.9500
I303—Zn32	2.502 (5)	C310—C311	1.325 (15)
Zn43—N305^ii	2.064 (14)	C301—H301	0.9500
Zn43—N312	1.931 (15)	C311—H311	0.9500
Zn32—N306	2.160 (11)	C312—H312	0.9500
Zn32—N00W	1.98 (3)	C329—H329	0.9500
N308—C326	1.339 (17)	C329—C328	1.41 (2)
N308—C324	1.355 (15)	C328—H328	0.9500
N311—C330	1.324 (17)	C323—H323	0.9500
N311—C329	1.26 (2)	C323—C422	1.46 (2)
N311—Zn51^iii	2.36 (10)	C304—H304	0.9500
N309—C325	1.320 (15)	C304—C305	1.329 (18)
N309—C324	1.370 (14)	C315—H315	0.9500
N302—C306	1.349 (11)	C315—C314	1.355 (18)
N302—C308	1.307 (14)	C317—H317	0.9500
N310—C326	1.334 (16)	C317—C318	1.377 (17)
N310—C325	1.367 (14)	C314—H314	0.9500
N303—C306	1.309 (12)	C305—H305	0.9500
N303—C307	1.365 (12)	C318—H318	0.9500
N304—C307	1.341 (12)	C420—H420	0.9500
N304—C308	1.325 (14)	C420—C419	1.383 (18)
C326—C334	1.482 (18)	C420—C321	1.411 (18)
N305—C311	1.308 (16)	C419—H419	0.9500
N305—C312	1.323 (16)	C333—H333	0.9500
N305—Zn33^iv	2.087 (9)	C333—C332	1.52 (2)
N301—C301	1.342 (14)	I305—Zn33	2.497 (6)
N301—C305	1.369 (16)	Zn33—I306	2.536 (7)
N301—Zn31	2.064 (10)	Zn33—N312	2.101 (11)
N301—Zn51	1.97 (8)	N312—C332	1.29 (2)
N301—C405	1.384 (19)	N312—C432	1.30 (3)
C334—C335	1.369 (19)	I404—Zn42	2.514 (7)
C334—C333	1.43 (2)	Zn42—I403	2.496 (10)
C334—C433	1.40 (3)	Zn42—N307	1.977 (12)
C325—C327	1.489 (15)	I301—Zn31	2.538 (8)
C327—C331	1.433 (18)	Zn31—I302	2.504 (10)
C327—C328	1.340 (18)	C332—H332	0.9500
N306—C314	1.28 (2)	I501—Zn51	2.34 (6)
N306—C318	1.32 (2)	I502—Zn51	2.34 (6)
N306—Zn42	2.159 (11)	C432—H432	0.9500
C303—C306	1.472 (13)	C432—C433	1.52 (3)
C303—C302	1.372 (14)	C433—H433	0.9500
C303—C304	1.383 (18)	C404—H404	0.9500
C303—C404	1.380 (19)	C404—C405	1.326 (19)
C331—H331	0.9500	C405—H405	0.9500
C331—C330	1.390 (17)	C320—H320	0.9500
C309—C307	1.459 (15)	C320—C321	1.3900
C309—C313	1.380 (17)	C320—C319	1.3900
C309—C310	1.406 (15)	C321—C422	1.3900
C324—C321	1.401 (17)	C321—C322	1.379 (18)
C330—H330	0.9500	C422—H422	0.9500
N00W—C323	1.388 (18)	C423—H423	0.9500
N00W—C419	1.379 (18)	C423—N307	1.3900
C308—C316	1.521 (12)	C423—C322	1.48 (2)
C316—C315	1.400 (18)	N307—C319	1.3900
C316—C317	1.406 (17)	C319—H319	0.9500
C336—H336	0.9500	C322—H322	0.9500
C336—C335	1.394 (17)
I401—Zn41—I402	126.4 (2)	N305—C311—H311	116.8
N311^i—Zn41—I402	107.8 (4)	C310—C311—H311	116.8
N311^i—Zn41—I401	108.3 (4)	N305—C312—C313	121.9 (11)
N311^i—Zn41—N301	96.9 (4)	N305—C312—H312	119.1
N301—Zn41—I402	101.1 (4)	C313—C312—H312	119.1
N301—Zn41—I401	112.3 (4)	N311—C329—H329	117.7
I406—Zn43—I405	125.2 (5)	N311—C329—C328	124.6 (13)
N305^ii—Zn43—I405	112.6 (7)	C328—C329—H329	117.7
N305^ii—Zn43—I406	94.6 (8)	C327—C328—C329	116.9 (15)
N312—Zn43—I405	117.2 (8)	C327—C328—H328	121.5
N312—Zn43—I406	96.7 (8)	C329—C328—H328	121.5
N312—Zn43—N305^ii	107.1 (6)	N00W—C323—H323	119.8
I303—Zn32—I304	122.2 (2)	N00W—C323—C422	120 (2)
N306—Zn32—I304	105.6 (4)	C422—C323—H323	119.8
N306—Zn32—I303	111.5 (5)	C303—C304—H304	119.0
N00W—Zn32—I304	101.1 (9)	C305—C304—C303	122.0 (14)
N00W—Zn32—I303	115.0 (11)	C305—C304—H304	119.0
N00W—Zn32—N306	98.4 (11)	C316—C315—H315	122.4
C326—N308—C324	117.3 (10)	C314—C315—C316	115.3 (14)
Zn41^iii—N311—Zn51^iii	13.0 (8)	C314—C315—H315	122.4
C330—N311—Zn41^iii	121.6 (11)	C316—C317—H317	121.4
C330—N311—Zn51^iii	109.5 (12)	C318—C317—C316	117.2 (13)
C329—N311—Zn41^iii	117.2 (9)	C318—C317—H317	121.4
C329—N311—C330	121.1 (11)	N306—C314—C315	126.1 (16)
C329—N311—Zn51^iii	128.8 (12)	N306—C314—H314	116.9
C325—N309—C324	116.0 (10)	C315—C314—H314	116.9
C308—N302—C306	113.4 (8)	N301—C305—H305	119.8
C326—N310—C325	113.0 (12)	C304—C305—N301	120.4 (14)
C306—N303—C307	115.5 (8)	C304—C305—H305	119.8
C308—N304—C307	113.9 (8)	N306—C318—C317	121.7 (14)
N308—C326—C334	119.7 (10)	N306—C318—H318	119.1
N310—C326—N308	125.7 (11)	C317—C318—H318	119.1
N310—C326—C334	114.7 (14)	C419—C420—H420	119.7
Zn43^iv—N305—Zn33^iv	13.3 (5)	C419—C420—C321	121 (2)
C311—N305—Zn43^iv	120.4 (9)	C321—C420—H420	119.7
C311—N305—C312	117.0 (9)	N00W—C419—C420	125 (2)
C311—N305—Zn33^iv	125.5 (7)	N00W—C419—H419	117.6
C312—N305—Zn43^iv	122.5 (8)	C420—C419—H419	117.6
C312—N305—Zn33^iv	116.6 (8)	C334—C333—H333	124.8
C301—N301—Zn41	120.5 (7)	C334—C333—C332	110.4 (17)
C301—N301—C305	117.7 (10)	C332—C333—H333	124.8
C305—N301—Zn41	121.4 (9)	N305^ii—Zn33—I305	105.6 (4)
C405—N301—Zn31	118.3 (10)	N305^ii—Zn33—I306	108.2 (5)
C335—C334—C326	122.6 (11)	N305^ii—Zn33—N312	100.3 (5)
C335—C334—C333	123.4 (12)	I305—Zn33—I306	124.7 (2)
C335—C334—C433	110 (2)	N312—Zn33—I305	106.9 (4)
C333—C334—C326	113.7 (14)	N312—Zn33—I306	108.5 (5)
C433—C334—C326	114.6 (17)	C336—N312—Zn43	134.5 (14)
N309—C325—N310	126.7 (10)	C336—N312—Zn33	121.7 (12)
N309—C325—C327	115.3 (10)	C336—N312—C332	120.2 (12)
N310—C325—C327	117.6 (13)	C336—N312—C432	107 (2)
C331—C327—C325	120.6 (10)	C332—N312—Zn43	104.6 (11)
C328—C327—C325	120.6 (14)	C432—N312—Zn33	122.0 (14)
C328—C327—C331	118.5 (11)	N306—Zn42—I404	115.4 (5)
C314—N306—Zn32	108.9 (11)	N306—Zn42—I403	100.6 (6)
C314—N306—C318	119.6 (11)	I403—Zn42—I404	118.8 (3)
C314—N306—Zn42	130.4 (12)	N307—Zn42—N306	103.9 (8)
C318—N306—Zn32	131.4 (10)	N307—Zn42—I404	118.5 (8)
C318—N306—Zn42	109.4 (11)	N307—Zn42—I403	96.5 (9)
C302—C303—C306	120.2 (9)	N311^i—Zn31—I301	107.7 (5)
C302—C303—C304	116.1 (12)	N311^i—Zn31—I302	106.4 (5)
C304—C303—C306	121.7 (10)	N301—Zn31—N311^i	98.5 (4)
C404—C303—C306	122.4 (12)	N301—Zn31—I301	105.4 (5)
C327—C331—H331	120.4	N301—Zn31—I302	107.0 (5)
C330—C331—C327	119.2 (11)	I302—Zn31—I301	127.9 (3)
C330—C331—H331	120.4	C333—C332—H332	118.6
C313—C309—C307	123.1 (10)	N312—C332—C333	122.8 (15)
C313—C309—C310	116.7 (10)	N312—C332—H332	118.6
C310—C309—C307	120.2 (10)	N301—Zn51—N311^i	93 (4)
N308—C324—N309	121.4 (13)	N301—Zn51—I501	101 (2)
N308—C324—C321	118.7 (10)	N301—Zn51—I502	113 (3)
N309—C324—C321	119.8 (10)	I502—Zn51—I501	112 (4)
N302—C306—C303	115.2 (9)	N312—C432—H432	116.7
N303—C306—N302	125.3 (9)	N312—C432—C433	127 (3)
N303—C306—C303	119.5 (8)	C433—C432—H432	116.7
N303—C307—C309	117.2 (9)	C334—C433—C432	107 (3)
N304—C307—N303	123.1 (9)	C334—C433—H433	126.3
N304—C307—C309	119.5 (9)	C432—C433—H433	126.3
N311—C330—C331	119.2 (14)	C303—C404—H404	119.6
N311—C330—H330	120.4	C405—C404—C303	120.8 (19)
C331—C330—H330	120.4	C405—C404—H404	119.6
C323—N00W—Zn32	115 (2)	N301—C405—H405	119.3
C419—N00W—Zn32	131.3 (18)	C404—C405—N301	121.3 (17)
C419—N00W—C323	113.3 (19)	C404—C405—H405	119.3
N302—C308—N304	128.0 (8)	C321—C320—H320	120.0
N302—C308—C316	115.1 (9)	C321—C320—C319	120.0
N304—C308—C316	116.9 (9)	C319—C320—H320	120.0
C315—C316—C308	120.9 (10)	C324—C321—C420	122.0 (16)
C315—C316—C317	119.7 (10)	C320—C321—C324	118.0 (9)
C317—C316—C308	119.4 (9)	C422—C321—C324	122.0 (9)
C335—C336—H336	117.7	C422—C321—C420	113.7 (15)
N312—C336—H336	117.7	C322—C321—C324	120.9 (14)
N312—C336—C335	124.5 (16)	C322—C321—C320	117.4 (11)
C303—C302—H302	119.9	C323—C422—H422	121.7
C303—C302—C301	120.2 (9)	C321—C422—C323	116.5 (14)
C301—C302—H302	119.9	C321—C422—H422	121.7
C334—C335—C336	116.7 (13)	N307—C423—H423	122.2
C334—C335—H335	121.7	N307—C423—C322	115.5 (10)
C336—C335—H335	121.7	C322—C423—H423	122.2
C309—C313—H313	120.0	C423—N307—Zn42	127.1 (11)
C312—C313—C309	120.0 (11)	C423—N307—C319	120.0
C312—C313—H313	120.0	C319—N307—Zn42	112.1 (11)
C309—C310—H310	121.2	C320—C319—H319	120.0
C311—C310—C309	117.6 (11)	N307—C319—C320	120.0
C311—C310—H310	121.2	N307—C319—H319	120.0
N301—C301—C302	120.5 (10)	C321—C322—C423	115.0 (17)
N301—C301—H301	119.8	C321—C322—H322	122.5
C302—C301—H301	119.8	C423—C322—H322	122.5
N305—C311—C310	126.4 (11)
Zn41^iii—N311—C330—C331	169.8 (8)	C307—C309—C313—C312	−178.0 (17)
Zn41^iii—N311—C329—C328	−168.1 (15)	C307—C309—C310—C311	179.8 (15)
Zn41—N301—C301—C302	169.9 (12)	C330—N311—C329—C328	9 (3)
Zn41—N301—C305—C304	−172 (2)	N00W—C323—C422—C321	−37 (4)
Zn43^iv—N305—C311—C310	172.3 (16)	C308—N302—C306—N303	−2 (2)
Zn43^iv—N305—C312—C313	−170.5 (16)	C308—N302—C306—C303	177.8 (12)
Zn43—N312—C332—C333	171 (2)	C308—N304—C307—N303	−6.0 (19)
Zn32—N306—C314—C315	177 (2)	C308—N304—C307—C309	179.6 (13)
Zn32—N306—C318—C317	−179.3 (14)	C308—C316—C315—C314	173.8 (18)
Zn32—N00W—C323—C422	−170 (2)	C308—C316—C317—C318	−176.0 (15)
Zn32—N00W—C419—C420	−167 (3)	C316—C315—C314—N306	4 (4)
N308—C326—C334—C335	−165.7 (10)	C316—C317—C318—N306	1 (3)
N308—C326—C334—C333	20.3 (18)	C336—N312—C332—C333	−17 (3)
N308—C326—C334—C433	−28 (3)	C336—N312—C432—C433	28 (8)
N308—C324—C321—C420	151.7 (18)	C302—C303—C306—N302	−179.4 (13)
N308—C324—C321—C320	171.0 (12)	C302—C303—C306—N303	1 (2)
N308—C324—C321—C422	−10.0 (16)	C302—C303—C304—C305	−12 (5)
N308—C324—C321—C322	−31 (2)	C335—C334—C333—C332	−4 (3)
N311—C329—C328—C327	−7 (3)	C335—C334—C433—C432	−47 (6)
N309—C325—C327—C331	−175.3 (9)	C335—C336—N312—Zn43	176.9 (11)
N309—C325—C327—C328	11.4 (17)	C335—C336—N312—Zn33	175.8 (10)
N309—C324—C321—C420	−23 (2)	C335—C336—N312—C332	8 (2)
N309—C324—C321—C320	−4.1 (16)	C335—C336—N312—C432	−37 (4)
N309—C324—C321—C422	174.9 (12)	C313—C309—C307—N303	−177.8 (16)
N309—C324—C321—C322	153.7 (17)	C313—C309—C307—N304	−3 (2)
N302—C308—C316—C315	−5 (2)	C313—C309—C310—C311	−2 (3)
N302—C308—C316—C317	174.4 (15)	C310—C309—C307—N303	0 (2)
N310—C326—C334—C335	14.1 (14)	C310—C309—C307—N304	175.1 (14)
N310—C326—C334—C333	−159.9 (14)	C310—C309—C313—C312	4 (3)
N310—C326—C334—C433	152 (3)	C301—N301—C305—C304	16 (4)
N310—C325—C327—C331	−2.0 (13)	C311—N305—C312—C313	6 (3)
N310—C325—C327—C328	−175.2 (13)	C312—N305—C311—C310	−4 (3)
N304—C308—C316—C315	174.4 (15)	C329—N311—C330—C331	−7.4 (18)
N304—C308—C316—C317	−6 (2)	C328—C327—C331—C330	−1.8 (18)
C326—N308—C324—N309	−2.9 (14)	C323—N00W—C419—C420	6 (5)
C326—N308—C324—C321	−177.9 (10)	C304—C303—C306—N302	−16 (3)
C326—N310—C325—N309	0.1 (13)	C304—C303—C306—N303	164 (3)
C326—N310—C325—C327	−172.4 (9)	C304—C303—C302—C301	10 (3)
C326—C334—C335—C336	−177.2 (10)	C315—C316—C317—C318	3 (3)
C326—C334—C333—C332	170.1 (17)	C317—C316—C315—C314	−6 (3)
C326—C334—C433—C432	170 (4)	C314—N306—C318—C317	−3 (3)
C334—C333—C332—N312	14 (4)	C305—N301—C301—C302	−18 (3)
C325—N309—C324—N308	1.2 (14)	C318—N306—C314—C315	0 (4)
C325—N309—C324—C321	176.1 (9)	C420—C321—C422—C323	35 (3)
C325—N310—C326—N308	−2.1 (14)	C419—N00W—C323—C422	15 (4)
C325—N310—C326—C334	178.2 (8)	C419—C420—C321—C324	−178 (2)
C325—C327—C331—C330	−175.2 (9)	C419—C420—C321—C422	−15 (3)
C325—C327—C328—C329	176.3 (14)	C333—C334—C335—C336	−4 (2)
C327—C331—C330—N311	3.8 (16)	Zn33^iv—N305—C311—C310	−173.0 (15)
C303—C302—C301—N301	5 (2)	Zn33^iv—N305—C312—C313	175.8 (15)
C303—C304—C305—N301	−1 (5)	Zn33—N312—C432—C433	175 (5)
C303—C404—C405—N301	−8 (5)	N312—C336—C335—C334	3 (2)
C331—C327—C328—C329	3 (2)	N312—C432—C433—C334	13 (10)
C309—C313—C312—N305	−6 (3)	Zn42—N306—C314—C315	171.3 (18)
C309—C310—C311—N305	2 (3)	Zn42—N306—C318—C317	−175.7 (16)
C324—N308—C326—N310	3.4 (15)	Zn42—N307—C319—C320	170.6 (16)
C324—N308—C326—C334	−176.8 (9)	Zn31—N301—C405—C404	−169 (2)
C324—N309—C325—N310	0.2 (14)	Zn51^iii—N311—C330—C331	165 (2)
C324—N309—C325—C327	172.9 (8)	Zn51^iii—N311—C329—C328	−161 (3)
C324—C321—C422—C323	−162 (2)	C433—C334—C335—C336	43 (3)
C324—C321—C322—C423	163.1 (18)	C404—C303—C306—N302	14 (3)
C306—N302—C308—N304	8 (2)	C404—C303—C306—N303	−166 (3)
C306—N302—C308—C316	−173.1 (12)	C320—C321—C322—C423	−39 (3)
C306—N303—C307—N304	10 (2)	C321—C420—C419—N00W	−7 (5)
C306—N303—C307—C309	−175.3 (12)	C321—C320—C319—N307	0.0
C306—C303—C302—C301	174.4 (14)	C423—N307—C319—C320	0.0
C306—C303—C304—C305	−176 (2)	N307—C423—C322—C321	38 (3)
C306—C303—C404—C405	−173 (2)	C319—C320—C321—C324	179.0 (12)
C307—N303—C306—N302	−6 (2)	C319—C320—C321—C322	20.5 (18)
C307—N303—C306—C303	174.1 (12)	C322—C423—N307—Zn42	172 (2)
C307—N304—C308—N302	−4 (2)	C322—C423—N307—C319	−18.7 (16)
C307—N304—C308—C316	177.1 (12)

Symmetry codes: (i) x, −y+1, z+1/2; (ii) x+1/2, y−1/2, z; (iii) x, −y+1, z−1/2; (iv) x−1/2, y+1/2, z.

(2',6'-dimethoxy-[1,1'-biphenyl]-2-yl)methanol (absorbed in crystalline sponge) (25_1_48c)

Crystal data

C108H72I18N36Zn9·1.018(C15H16O3)·1.116(C6H12)	F(000) = 19055
Mr = 5089.17	Dx = 1.402 Mg m^−3
Monoclinic, C2/c	Cu Kα radiation, λ = 1.54184 Å
a = 78.5587 (18) Å	Cell parameters from 19374 reflections
b = 14.9697 (2) Å	θ = 2.3–73.8°
c = 41.6779 (6) Å	µ = 19.38 mm^−1
β = 100.259 (2)°	T = 100 K
V = 48229.6 (15) Å^3	Block, light yellow
Z = 8	0.13 × 0.11 × 0.05 mm

Data collection

Rigaku 007HF equipped with Varimax confocal mirrors and a UG2 goniometer and HyPix 6000HE detector diffractometer	43855 independent reflections
Radiation source: Rotating anode, Rigaku 007 HF	30847 reflections with I > 2σ(I)
Varimax focusing mirrors monochromator	Rint = 0.037
Detector resolution: 10 pixels mm^-1	θmax = 68.3°, θmin = 2.3°
profile data from ω–scans	h = −94→94
Absorption correction: analytical CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.	k = −18→17
Tmin = 0.182, Tmax = 0.470	l = −50→43
143224 measured reflections

Refinement

Refinement on F^2	Primary atom site location: dual
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.070	H-atom parameters constrained
wR(F^2) = 0.240	w = 1/[σ^2(Fo^2) + (0.1358P)^2 + 270.6525P] where P = (Fo^2 + 2Fc^2)/3
S = 1.05	(Δ/σ)max = 0.009
43855 reflections	Δρmax = 1.98 e Å^−3
2390 parameters	Δρmin = −1.08 e Å^−3
999 restraints

Special details

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 (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
I309	0.58657 (5)	0.99761 (18)	0.25902 (10)	0.0635 (8)	0.67 (2)
I313	0.60189 (3)	0.02487 (12)	0.40881 (4)	0.0685 (3)	0.760 (3)
I306	0.45169 (6)	1.3908 (3)	0.28362 (11)	0.0823 (11)	0.548 (3)
I407	0.43876 (13)	0.5436 (5)	0.1559 (2)	0.192 (6)	0.305 (12)
I408	0.44160 (12)	0.5420 (5)	0.0533 (2)	0.218 (8)	0.305 (12)
I312	0.62143 (4)	0.8962 (3)	0.60172 (9)	0.0858 (8)	0.760 (3)
I305	0.39746 (5)	1.4660 (2)	0.23202 (10)	0.0810 (8)	0.548 (3)
I314	0.60616 (3)	0.10524 (8)	0.51203 (3)	0.0812 (4)	0.760 (3)
I310	0.63513 (5)	0.8414 (3)	0.25571 (8)	0.0839 (9)	0.67 (2)
I311	0.56682 (3)	1.00044 (12)	0.56781 (5)	0.0877 (5)	0.760 (3)
I303	0.41796 (12)	0.5101 (3)	0.44601 (13)	0.1037 (13)	0.5686
I315	0.75425 (8)	0.4801 (3)	0.60423 (11)	0.1057 (9)	0.79 (3)
I316	0.80237 (3)	0.3267 (5)	0.59444 (8)	0.1041 (10)	0.79 (3)
I304	0.46609 (9)	0.6556 (8)	0.43419 (17)	0.1014 (16)	0.5686
I301	0.26973 (6)	0.9949 (3)	0.24836 (9)	0.0708 (6)	0.507 (3)
I302	0.27042 (4)	0.9219 (2)	0.35096 (7)	0.0781 (6)	0.507 (3)
I317	0.78180 (4)	0.39014 (19)	0.94291 (7)	0.1138 (8)	0.603 (3)
Zn33	0.42146 (7)	1.3540 (3)	0.25266 (12)	0.060 (2)	0.548 (3)
Zn35	0.60371 (7)	0.8533 (4)	0.26107 (12)	0.0535 (11)	0.67 (2)
Zn44	0.45294 (9)	0.5929 (4)	0.10939 (10)	0.041 (2)	0.305 (12)
Zn32	0.43520 (11)	0.6522 (6)	0.4450 (3)	0.0602 (14)	0.5686
Zn36	0.58990 (6)	0.8810 (3)	0.57562 (10)	0.0631 (8)	0.760 (3)
Zn38	0.77147 (6)	0.3367 (3)	0.60429 (9)	0.0721 (14)	0.79 (3)
I318	0.72786 (6)	0.4774 (2)	0.89811 (6)	0.1357 (11)	0.603 (3)
Zn37	0.61498 (4)	0.12287 (18)	0.45652 (6)	0.0628 (6)	0.760 (3)
Zn31	0.28188 (9)	0.9006 (7)	0.29822 (16)	0.0597 (12)	0.507 (3)
Zn39	0.75158 (8)	0.3637 (5)	0.91251 (14)	0.0878 (11)	0.603 (3)
N308	0.44255 (9)	1.0580 (4)	0.13440 (13)	0.0481 (14)
N316	0.56766 (10)	0.5149 (4)	0.15281 (14)	0.0557 (17)
N310	0.44392 (9)	1.0560 (4)	0.07801 (14)	0.0520 (16)
N309	0.43651 (9)	1.1894 (4)	0.10288 (14)	0.0512 (16)
N304	0.39722 (10)	0.9787 (4)	0.33325 (14)	0.0540 (16)
N315	0.53981 (11)	0.4634 (5)	0.12747 (15)	0.0596 (17)
N320	0.60413 (10)	0.5714 (4)	0.39775 (15)	0.0580 (17)
N312	0.45036 (10)	0.7334 (4)	0.10933 (16)	0.0605 (18)
N306	0.41037 (11)	1.2584 (4)	0.27749 (15)	0.0603 (19)
N314	0.54257 (10)	0.5974 (4)	0.15821 (14)	0.0556 (17)
N311	0.43591 (12)	1.2798 (4)	−0.01317 (15)	0.066 (2)
N318	0.59028 (11)	0.7694 (5)	0.22650 (15)	0.0609 (18)
N307	0.42644 (11)	1.2834 (4)	0.21303 (15)	0.0606 (18)
N313	0.47876 (11)	0.5768 (5)	0.11783 (18)	0.0657 (19)
N321	0.59743 (11)	0.7104 (4)	0.41989 (15)	0.0611 (18)
N324	0.61192 (11)	0.2578 (5)	0.44438 (18)	0.0667 (19)
N332	0.76729 (10)	0.1910 (4)	0.76263 (16)	0.0603 (17)
N305	0.42078 (11)	0.7345 (4)	0.41026 (15)	0.0629 (19)
N322	0.60372 (11)	0.5848 (4)	0.45424 (16)	0.0639 (19)
N319	0.60130 (11)	0.7865 (4)	0.30407 (16)	0.0629 (19)
N333	0.77548 (10)	0.0531 (5)	0.74128 (18)	0.0646 (18)
N302	0.36954 (10)	1.0296 (5)	0.30934 (15)	0.0591 (17)
N323	0.59013 (12)	0.8134 (5)	0.53215 (16)	0.072 (2)
N317	0.57911 (13)	0.2233 (5)	0.10038 (18)	0.070 (2)
N334	0.77234 (10)	0.0652 (4)	0.79675 (16)	0.0595 (17)
N303	0.37221 (11)	0.8981 (5)	0.34125 (18)	0.067 (2)
N327	0.70102 (13)	−0.0181 (5)	0.46701 (19)	0.074 (2)
N328	0.72945 (12)	0.0255 (5)	0.49019 (17)	0.071 (2)
C352	0.57059 (12)	0.6497 (5)	0.18493 (17)	0.054 (2)
N335	0.77989 (11)	−0.2632 (5)	0.7852 (2)	0.073 (2)
N326	0.70564 (12)	0.1106 (5)	0.5004 (2)	0.076 (2)
C326	0.44490 (11)	1.0168 (5)	0.10655 (16)	0.0492 (18)
N331	0.77114 (12)	0.2715 (5)	0.64765 (18)	0.071 (2)
O2A	0.52281 (12)	0.9698 (6)	0.2920 (2)	0.081 (3)	0.7685
C324	0.43838 (11)	1.1440 (4)	0.13044 (16)	0.0483 (17)
C343	0.55660 (14)	0.4560 (5)	0.13471 (18)	0.058 (2)
C321	0.43450 (11)	1.1931 (5)	0.15953 (17)	0.0512 (18)
O3A	0.54158 (11)	0.9287 (6)	0.1927 (2)	0.075 (2)	0.7685
N330	0.75660 (12)	0.2546 (6)	0.57107 (18)	0.074 (2)
C334	0.44740 (11)	0.9178 (5)	0.10782 (18)	0.0519 (18)
N325	0.64149 (12)	0.1063 (5)	0.4619 (2)	0.077 (2)
C345	0.56484 (13)	0.3740 (5)	0.12401 (18)	0.059 (2)
C327	0.43869 (13)	1.1913 (5)	0.04593 (18)	0.058 (2)
C362	0.60546 (12)	0.5380 (5)	0.42815 (18)	0.057 (2)
C316	0.39458 (12)	1.1156 (5)	0.30369 (17)	0.0525 (19)
C317	0.41156 (13)	1.1376 (5)	0.31485 (19)	0.060 (2)
H317	0.418171	1.103476	0.331861	0.071*
C357	0.60034 (13)	0.7032 (5)	0.36331 (17)	0.059 (2)
C339	0.51459 (13)	0.5507 (5)	0.13222 (19)	0.059 (2)
N336	0.75322 (15)	0.2952 (5)	0.8692 (2)	0.093 (3)
C344	0.55948 (13)	0.5843 (5)	0.16367 (16)	0.054 (2)
C325	0.43984 (12)	1.1428 (5)	0.07720 (17)	0.054 (2)
C308	0.38647 (11)	1.0367 (5)	0.31591 (17)	0.0514 (18)
C307	0.38916 (12)	0.9112 (5)	0.34621 (19)	0.0562 (19)
N301	0.30836 (12)	0.9178 (5)	0.3023 (3)	0.086 (3)
C370	0.60801 (13)	0.4404 (5)	0.4327 (2)	0.060 (2)
C329	0.43104 (13)	1.3178 (5)	0.01246 (19)	0.064 (2)
H329	0.426406	1.376576	0.010142	0.076*
C406	0.76305 (13)	0.2020 (5)	0.8178 (2)	0.064 (2)
C333	0.45097 (12)	0.8716 (5)	0.13744 (19)	0.058 (2)
H333	0.452450	0.902795	0.157600	0.070*
C320	0.42874 (14)	1.2802 (5)	0.15642 (19)	0.067 (3)
H320	0.427689	1.310192	0.136070	0.081*
C361	0.59946 (13)	0.6699 (5)	0.44902 (19)	0.060 (2)
C342	0.53340 (13)	0.5366 (5)	0.13975 (17)	0.057 (2)
C351	0.56328 (13)	0.7257 (6)	0.19617 (19)	0.062 (2)
H351	0.551256	0.737315	0.190040	0.075*
C318	0.41912 (13)	1.2083 (5)	0.30174 (19)	0.059 (2)
H318	0.430881	1.222228	0.310052	0.071*
C332	0.45230 (13)	0.7797 (5)	0.1367 (2)	0.060 (2)
H332	0.454711	0.748277	0.156756	0.072*
O1A	0.49521 (10)	0.7579 (6)	0.1995 (2)	0.080 (2)	0.7685
H1AA	0.498461	0.709201	0.208552	0.120*	0.7685
C360	0.60070 (12)	0.6574 (5)	0.39549 (18)	0.057 (2)
C363	0.59612 (14)	0.7223 (5)	0.47724 (19)	0.066 (2)
C350	0.57368 (14)	0.7829 (6)	0.21608 (19)	0.064 (2)
H350	0.568654	0.835841	0.222862	0.077*
C322	0.43642 (13)	1.1524 (5)	0.18976 (18)	0.062 (2)
H322	0.440443	1.092613	0.192545	0.074*
C393	0.77152 (13)	0.1856 (6)	0.7073 (2)	0.065 (2)
C397	0.77534 (12)	0.0195 (5)	0.7708 (2)	0.060 (2)
C306	0.36269 (13)	0.9587 (6)	0.3221 (2)	0.062 (2)
C399	0.77758 (13)	−0.0788 (6)	0.7752 (2)	0.064 (2)
C398	0.76800 (12)	0.1496 (5)	0.7909 (2)	0.060 (2)
C309	0.40018 (13)	0.8482 (5)	0.36775 (19)	0.059 (2)
C328	0.43237 (13)	1.2761 (5)	0.04242 (18)	0.062 (2)
H328	0.428921	1.306120	0.060294	0.074*
C355	0.59688 (14)	0.8323 (6)	0.3299 (2)	0.069 (3)
H355	0.593924	0.893761	0.327195	0.083*
C359	0.60410 (15)	0.7006 (5)	0.30787 (19)	0.071 (3)
H359	0.606309	0.667452	0.289619	0.086*
C380	0.72263 (15)	0.0933 (7)	0.5040 (2)	0.074 (3)
C319	0.42445 (15)	1.3239 (5)	0.1836 (2)	0.071 (3)
H319	0.420054	1.383163	0.181263	0.086*
C396	0.77165 (12)	0.1393 (6)	0.7386 (2)	0.060 (2)
C336	0.44716 (14)	0.7784 (6)	0.0811 (2)	0.071 (3)
H336	0.445818	0.745765	0.061276	0.086*
C364	0.59363 (14)	0.8127 (6)	0.4763 (2)	0.068 (2)
H364	0.594021	0.845532	0.456986	0.082*
C379	0.71805 (17)	−0.0292 (6)	0.4722 (2)	0.074 (3)
C405	0.75848 (14)	0.2900 (6)	0.8148 (2)	0.070 (3)
H405	0.758883	0.320891	0.795002	0.084*
C323	0.43245 (14)	1.1995 (5)	0.21563 (19)	0.068 (3)
H323	0.434034	1.171332	0.236376	0.081*
C348	0.58893 (15)	0.2820 (6)	0.1182 (2)	0.071 (3)
H348	0.601089	0.272865	0.122715	0.085*
C356	0.59660 (14)	0.7926 (6)	0.35923 (19)	0.070 (3)
H356	0.593822	0.826716	0.376826	0.083*
C335	0.44575 (15)	0.8686 (6)	0.0798 (2)	0.073 (3)
H335	0.443605	0.897900	0.059224	0.087*
C371	0.61127 (15)	0.4073 (6)	0.4645 (2)	0.073 (3)
H371	0.612062	0.446826	0.482587	0.088*
C312	0.42708 (15)	0.7779 (6)	0.3875 (2)	0.075 (3)
H312	0.438863	0.769665	0.385669	0.090*
C349	0.58198 (15)	0.3582 (6)	0.1307 (2)	0.066 (2)
H349	0.589423	0.398837	0.143906	0.080*
C388	0.73447 (15)	0.1498 (7)	0.5266 (2)	0.076 (3)
C353	0.58793 (15)	0.6376 (6)	0.1942 (2)	0.074 (3)
H353	0.593474	0.587804	0.186362	0.088*
C381	0.72491 (18)	−0.1104 (7)	0.4590 (3)	0.085 (3)
N329	0.7385 (2)	−0.2613 (7)	0.4335 (3)	0.116 (5)
C378	0.69565 (15)	0.0545 (6)	0.4808 (2)	0.074 (3)
C358	0.60406 (16)	0.6554 (6)	0.3364 (2)	0.075 (3)
H358	0.606491	0.593263	0.338021	0.090*
C392	0.77609 (17)	0.1410 (6)	0.6806 (2)	0.086 (3)
H392	0.779442	0.079981	0.682361	0.104*
C354	0.59731 (14)	0.6980 (6)	0.2148 (2)	0.072 (2)
H354	0.609404	0.688567	0.221105	0.086*
C372	0.61331 (17)	0.3164 (7)	0.4695 (2)	0.083 (3)
H372	0.615778	0.294278	0.491175	0.099*
C375	0.67691 (16)	0.0735 (7)	0.4739 (3)	0.081 (3)
C313	0.41689 (14)	0.8353 (6)	0.3662 (2)	0.070 (3)
H313	0.421840	0.866125	0.350216	0.084*
C315	0.38546 (13)	1.1692 (6)	0.2792 (2)	0.069 (2)
H315	0.373550	1.158089	0.271227	0.083*
C303	0.34410 (14)	0.9452 (6)	0.3152 (2)	0.073 (3)
C314	0.39368 (15)	1.2377 (6)	0.2666 (2)	0.071 (3)
H314	0.387323	1.272308	0.249457	0.085*
C365	0.59051 (15)	0.8556 (5)	0.5043 (2)	0.070 (3)
H365	0.588564	0.918212	0.503454	0.084*
C395	0.76684 (15)	0.3141 (6)	0.6736 (2)	0.078 (3)
H395	0.763405	0.374998	0.671295	0.093*
C368	0.60898 (14)	0.2896 (6)	0.4143 (2)	0.073 (3)
H368	0.608216	0.248921	0.396650	0.088*
C404	0.75325 (14)	0.3342 (6)	0.8406 (2)	0.073 (3)
H404	0.749562	0.394515	0.837795	0.087*
C331	0.44372 (18)	1.1508 (5)	0.0193 (2)	0.086 (4)
H331	0.448216	1.091762	0.020783	0.103*
C394	0.76723 (15)	0.2731 (6)	0.7029 (2)	0.076 (3)
H394	0.764446	0.306538	0.720630	0.091*
C340	0.50641 (15)	0.6049 (7)	0.1514 (2)	0.081 (3)
H340	0.512847	0.634909	0.169703	0.098*
C369	0.60695 (15)	0.3806 (6)	0.4076 (2)	0.072 (3)
H369	0.604838	0.400960	0.385657	0.086*
C337	0.48700 (16)	0.5278 (7)	0.0982 (3)	0.080 (3)
H337	0.480425	0.503307	0.078894	0.096*
C7A	0.53203 (14)	0.9529 (6)	0.2422 (2)	0.061 (3)	0.7685
C330	0.44206 (19)	1.1979 (6)	−0.0096 (2)	0.091 (4)
H330	0.445545	1.169742	−0.027805	0.110*
C346	0.55420 (17)	0.3115 (7)	0.1062 (3)	0.093 (4)
H346	0.541967	0.317419	0.102174	0.111*
C401	0.77959 (15)	−0.2285 (7)	0.7561 (3)	0.083 (3)
H401	0.780034	−0.267881	0.738379	0.100*
C338	0.50445 (15)	0.5118 (7)	0.1049 (2)	0.079 (3)
H338	0.509635	0.474271	0.090948	0.094*
C385	0.7417 (2)	−0.1383 (8)	0.4697 (3)	0.096 (4)
H385	0.749114	−0.105733	0.486115	0.115*
C366	0.5924 (2)	0.7267 (6)	0.5321 (2)	0.114 (5)
H366	0.592414	0.695624	0.551965	0.137*
C341	0.48830 (16)	0.6152 (7)	0.1434 (3)	0.084 (3)
H341	0.482706	0.651463	0.157121	0.100*
C403	0.77814 (17)	−0.1166 (7)	0.8058 (3)	0.090 (3)
H403	0.777560	−0.079123	0.823995	0.108*
C390	0.76256 (15)	0.2008 (8)	0.5500 (3)	0.086 (3)
H390	0.774670	0.198602	0.550315	0.103*
C389	0.75198 (16)	0.1489 (8)	0.5282 (3)	0.086 (3)
H389	0.756863	0.111460	0.513855	0.103*
C400	0.77866 (16)	−0.1361 (7)	0.7498 (3)	0.083 (3)
H400	0.778767	−0.113743	0.728550	0.100*
C402	0.77954 (17)	−0.2086 (7)	0.8103 (3)	0.090 (3)
H402	0.780252	−0.232794	0.831562	0.108*
C367	0.5948 (2)	0.6773 (6)	0.5055 (2)	0.109 (5)
H367	0.595541	0.613984	0.506591	0.131*
C407	0.7627 (2)	0.1609 (6)	0.8471 (3)	0.107 (5)
H407	0.765857	0.099893	0.850268	0.129*
C391	0.77568 (18)	0.1869 (7)	0.6517 (3)	0.092 (4)
H391	0.778836	0.155797	0.633791	0.110*
C8A	0.52644 (16)	1.0101 (7)	0.2643 (3)	0.074 (3)	0.7685
C347	0.5626 (2)	0.2381 (8)	0.0943 (3)	0.101 (4)
H347	0.555515	0.196295	0.080786	0.121*
C1A	0.54038 (11)	0.6745 (3)	0.26229 (19)	0.073 (3)	0.7685
H1A	0.542400	0.612828	0.266748	0.087*	0.7685
C2A	0.55144 (9)	0.7381 (5)	0.27904 (16)	0.071 (3)	0.7685
H2A	0.561012	0.719883	0.294951	0.085*	0.7685
C3A	0.54848 (8)	0.8284 (4)	0.27252 (15)	0.057 (3)	0.7685
H3A	0.556036	0.871876	0.283967	0.068*	0.7685
C4A	0.53447 (9)	0.8551 (3)	0.24924 (16)	0.055 (2)	0.7685
C5A	0.52341 (8)	0.7915 (4)	0.23249 (16)	0.067 (3)	0.7685
C6A	0.52637 (10)	0.7012 (4)	0.23901 (18)	0.077 (4)	0.7685
H6A	0.518812	0.657768	0.227562	0.093*	0.7685
C12A	0.53598 (17)	0.9891 (7)	0.2137 (3)	0.073 (3)	0.7685
C304	0.33352 (16)	0.9871 (9)	0.2905 (4)	0.117 (5)
H304	0.338348	1.028267	0.277299	0.140*
C383	0.7221 (3)	−0.2352 (10)	0.4220 (4)	0.122 (5)
H383	0.715275	−0.269052	0.405121	0.146*
C376	0.66622 (18)	0.0334 (9)	0.4487 (4)	0.111 (5)
H376	0.670768	−0.006840	0.434740	0.133*
C305	0.31634 (18)	0.9718 (10)	0.2842 (4)	0.124 (6)
H305	0.309584	1.000997	0.266068	0.149*
C377	0.64902 (19)	0.0512 (10)	0.4437 (4)	0.115 (5)
H377	0.641854	0.022329	0.425993	0.138*
C373	0.65125 (19)	0.1470 (9)	0.4857 (4)	0.113 (5)
H373	0.646074	0.187111	0.498842	0.136*
C311	0.40441 (18)	0.7504 (9)	0.4136 (3)	0.104 (4)
H311	0.400176	0.723152	0.431262	0.125*
C384	0.7478 (2)	−0.2143 (9)	0.4562 (3)	0.118 (6)
H384	0.759326	−0.232770	0.464009	0.142*
C11A	0.53433 (18)	1.0804 (7)	0.2078 (4)	0.096 (5)	0.7685
H11A	0.537007	1.104662	0.188219	0.115*	0.7685
C408	0.7577 (3)	0.2099 (7)	0.8718 (3)	0.143 (7)
H408	0.757385	0.180668	0.891977	0.172*
C310	0.39365 (17)	0.8037 (10)	0.3929 (3)	0.112 (5)
H310	0.381924	0.811031	0.395304	0.134*
C9A	0.52431 (18)	1.1008 (7)	0.2579 (3)	0.091 (5)	0.7685
H9A	0.519754	1.138707	0.272635	0.109*	0.7685
C10A	0.52889 (18)	1.1350 (8)	0.2301 (4)	0.101 (5)	0.7685
H10A	0.528247	1.197646	0.226326	0.122*	0.7685
C382	0.7146 (2)	−0.1587 (9)	0.4343 (4)	0.123 (5)
H382	0.703077	−0.141157	0.426050	0.148*
C301	0.31788 (19)	0.8768 (11)	0.3267 (4)	0.132 (6)
H301	0.312546	0.838373	0.340113	0.159*
C374	0.66921 (18)	0.1341 (10)	0.4929 (4)	0.114 (5)
H374	0.676090	0.165690	0.510324	0.137*
C302	0.33597 (17)	0.8889 (11)	0.3335 (4)	0.122 (6)
H302	0.342644	0.857220	0.351172	0.146*
C14A	0.5154 (2)	1.0252 (11)	0.3145 (4)	0.104 (6)	0.7685
H14A	0.504453	1.050547	0.303280	0.157*	0.7685
H14B	0.523461	1.073625	0.322421	0.157*	0.7685
H14C	0.513329	0.988847	0.332948	0.157*	0.7685
C13A	0.50857 (15)	0.8219 (7)	0.2071 (4)	0.090 (4)	0.7685
H13A	0.503670	0.877106	0.214823	0.108*	0.7685
H13B	0.512988	0.836812	0.186926	0.108*	0.7685
C387	0.72831 (19)	0.2036 (12)	0.5493 (4)	0.144 (7)
H387	0.716260	0.205953	0.549593	0.173*
C386	0.73956 (19)	0.2531 (12)	0.5711 (4)	0.142 (7)
H386	0.735118	0.287773	0.586833	0.171*
I405	0.40125 (13)	1.4802 (5)	0.23444 (17)	0.157 (4)	0.421 (3)
Zn43	0.42241 (14)	1.3561 (5)	0.25377 (15)	0.088 (5)	0.421 (3)
I406	0.45170 (9)	1.3852 (4)	0.28747 (16)	0.117 (2)	0.421 (3)
I403	0.4217 (2)	0.5087 (5)	0.4430 (2)	0.129 (4)	0.3744
Zn42	0.43755 (17)	0.6543 (11)	0.4411 (5)	0.072 (4)	0.3744
I404	0.46827 (16)	0.6762 (12)	0.4325 (3)	0.115 (4)	0.3744
I409	0.5915 (2)	0.9954 (4)	0.2658 (3)	0.109 (3)	0.33 (2)
Zn45	0.60619 (19)	0.8440 (9)	0.2625 (3)	0.092 (5)	0.33 (2)
I410	0.63804 (18)	0.8274 (11)	0.2597 (3)	0.135 (3)	0.33 (2)
Zn41	0.28204 (12)	0.8997 (8)	0.2894 (3)	0.094 (3)	0.418 (3)
I402	0.27259 (9)	0.9303 (4)	0.3434 (2)	0.174 (3)	0.418 (3)
I401	0.27089 (8)	0.9811 (3)	0.23660 (17)	0.129 (3)	0.418 (3)
I415	0.7597 (6)	0.4816 (9)	0.6055 (3)	0.121 (6)	0.21 (3)
Zn48	0.7732 (2)	0.3280 (12)	0.6040 (3)	0.086 (7)	0.21 (3)
I416	0.8036 (2)	0.304 (2)	0.5948 (4)	0.130 (5)	0.21 (3)
I418	0.71720 (16)	0.4579 (5)	0.8803 (3)	0.296 (7)	0.351 (3)
Zn49	0.74299 (16)	0.3657 (6)	0.9036 (2)	0.155 (6)	0.351 (3)
I417	0.77074 (18)	0.4240 (5)	0.93737 (11)	0.286 (7)	0.351 (3)
I411	0.56059 (18)	0.9811 (5)	0.5601 (3)	0.145 (6)	0.211 (3)
Zn46	0.5856 (2)	0.8710 (12)	0.5763 (4)	0.089 (7)	0.211 (3)
I412	0.6168 (2)	0.9132 (10)	0.5998 (3)	0.099 (4)	0.211 (3)
I308	0.44093 (3)	0.53294 (13)	0.05309 (3)	0.0768 (8)	0.695 (12)
Zn34	0.45228 (6)	0.5958 (3)	0.10955 (11)	0.093 (2)	0.695 (12)
I307	0.44125 (3)	0.53675 (11)	0.15878 (4)	0.0705 (7)	0.695 (12)
I503	0.40456 (18)	0.5252 (10)	0.4458 (3)	0.080*	0.057
I504	0.45833 (18)	0.6029 (10)	0.4391 (3)	0.080*	0.057
Zn52	0.4278 (3)	0.6417 (18)	0.4466 (11)	0.080*	0.057
I518	0.7089 (2)	0.4250 (15)	0.8567 (4)	0.080*	0.0459 (17)
I519	0.7555 (2)	0.4707 (13)	0.9267 (5)	0.080*	0.0459 (17)
Zn59	0.7349 (6)	0.363 (5)	0.8939 (14)	0.080*	0.0459 (17)
I505	0.4080 (6)	1.487 (4)	0.2389 (14)	0.080*	0.031 (2)
I506	0.4613 (5)	1.393 (2)	0.2885 (9)	0.080*	0.031 (2)
Zn53	0.4288 (13)	1.361 (7)	0.258 (2)	0.080*	0.031 (2)
I501	0.2760 (2)	0.9550 (13)	0.2145 (4)	0.080*	0.0514 (18)
I17	0.2744 (2)	0.9537 (12)	0.3231 (5)	0.080*	0.0514 (18)
Zn51	0.2845 (5)	0.895 (3)	0.2691 (11)	0.080*	0.0514 (18)
I413	0.60325 (12)	0.0354 (5)	0.3952 (3)	0.157 (4)	0.240 (3)
Zn47	0.61526 (16)	0.1189 (8)	0.4468 (4)	0.164 (8)	0.240 (3)
I414	0.60545 (14)	0.0816 (8)	0.5003 (4)	0.236 (6)	0.240 (3)
I511	0.5562 (5)	0.960 (3)	0.5518 (10)	0.080*	0.029 (2)
I512	0.6103 (4)	0.940 (3)	0.5964 (9)	0.080*	0.029 (2)
Zn56	0.5836 (5)	0.864 (5)	0.5635 (17)	0.080*	0.029 (2)
I602	0.2684 (4)	0.962 (2)	0.3049 (9)	0.080*	0.0237 (11)
I601	0.2805 (4)	0.932 (2)	0.1957 (8)	0.080*	0.0237 (11)
Zn61	0.2843 (8)	0.897 (4)	0.2503 (19)	0.080*	0.0237 (11)
C15A	0.5471 (3)	0.9616 (13)	0.1641 (5)	0.134 (8)	0.7685
H15A	0.549037	0.911272	0.150169	0.201*	0.7685
H15B	0.557898	0.995161	0.170359	0.201*	0.7685
H15C	0.538180	1.000902	0.152226	0.201*	0.7685
C4B	0.6762 (4)	0.2228 (15)	0.5879 (5)	0.074 (6)	0.2497
C3B	0.6879 (4)	0.154 (2)	0.5913 (7)	0.086 (8)	0.2497
H3B	0.699920	0.165178	0.597541	0.103*	0.2497
C5B	0.6587 (3)	0.208 (2)	0.5791 (6)	0.083 (6)	0.2497
O2B	0.6729 (4)	0.313 (2)	0.6446 (6)	0.098 (8)	0.2497
C6B	0.6526 (4)	0.122 (2)	0.5731 (6)	0.090 (8)	0.2497
H6B	0.640524	0.110146	0.567164	0.109*	0.2497
C2B	0.6819 (5)	0.068 (2)	0.5854 (7)	0.098 (9)	0.2497
H2B	0.689797	0.018729	0.587624	0.117*	0.2497
C7B	0.6836 (3)	0.3128 (14)	0.5961 (7)	0.097 (7)	0.2497
C12B	0.6925 (4)	0.352 (2)	0.5736 (6)	0.118 (9)	0.2497
C11B	0.6995 (4)	0.437 (2)	0.5792 (8)	0.124 (11)	0.2497
H11B	0.705563	0.463117	0.563866	0.149*	0.2497
C10B	0.6976 (4)	0.4830 (16)	0.6073 (9)	0.122 (11)	0.2497
H10B	0.702358	0.541171	0.611069	0.146*	0.2497
C9B	0.6887 (4)	0.444 (2)	0.6297 (7)	0.113 (10)	0.2497
H9B	0.687415	0.475937	0.648891	0.135*	0.2497
C8B	0.6817 (3)	0.359 (2)	0.6242 (6)	0.099 (8)	0.2497
C1B	0.6644 (5)	0.054 (2)	0.5761 (8)	0.101 (9)	0.2497
H1B	0.660357	−0.005765	0.571637	0.121*	0.2497
C13B	0.6483 (5)	0.293 (3)	0.5780 (10)	0.108 (10)	0.2497
H13C	0.643904	0.299977	0.598763	0.129*	0.2497
H13D	0.655719	0.344592	0.575463	0.129*	0.2497
O3B	0.6928 (5)	0.302 (2)	0.5460 (8)	0.144 (12)	0.2497
O1B	0.6342 (5)	0.290 (3)	0.5517 (10)	0.143 (15)	0.2497
H1BA	0.630417	0.237177	0.549332	0.214*	0.2497
C14B	0.6726 (8)	0.347 (4)	0.6767 (9)	0.121 (17)	0.2497
H14D	0.662888	0.387818	0.676001	0.181*	0.2497
H14E	0.683480	0.378029	0.684745	0.181*	0.2497
H14F	0.671347	0.296629	0.691310	0.181*	0.2497
C15B	0.7004 (12)	0.340 (5)	0.5202 (14)	0.18 (2)	0.2497
H15D	0.712379	0.319468	0.522336	0.263*	0.2497
H15E	0.700104	0.405068	0.521487	0.263*	0.2497
H15F	0.693808	0.320233	0.499136	0.263*	0.2497
C809	0.6492 (4)	0.095 (2)	0.3590 (7)	0.080 (9)	0.2329
H2C	0.653989	0.047328	0.374538	0.096*	0.2329
H2D	0.658232	0.111937	0.346310	0.096*	0.2329
C810	0.6442 (4)	0.176 (2)	0.3777 (6)	0.074 (8)	0.2329
H3C	0.654641	0.199275	0.392349	0.089*	0.2329
H3D	0.635724	0.158091	0.391380	0.089*	0.2329
C811	0.6364 (4)	0.2503 (19)	0.3540 (7)	0.089 (9)	0.2329
H7A	0.645141	0.270607	0.341068	0.106*	0.2329
H7B	0.633179	0.301958	0.366412	0.106*	0.2329
C812	0.6203 (4)	0.214 (3)	0.3309 (8)	0.103 (10)	0.2329
H8A	0.611397	0.196882	0.343789	0.124*	0.2329
H8B	0.615428	0.261649	0.315424	0.124*	0.2329
C807	0.6252 (6)	0.133 (3)	0.3120 (7)	0.125 (13)	0.2329
H9C	0.633643	0.151175	0.298138	0.150*	0.2329
H9D	0.614796	0.109527	0.297572	0.150*	0.2329
C808	0.6332 (5)	0.059 (2)	0.3357 (9)	0.101 (11)	0.2329
H10C	0.624550	0.037534	0.348426	0.122*	0.2329
H10D	0.636640	0.007787	0.323115	0.122*	0.2329
C829	0.4973 (3)	0.262 (2)	0.3969 (6)	0.080*	0.2847
H11C	0.491961	0.233858	0.414223	0.096*	0.2847
H11D	0.492395	0.322284	0.392663	0.096*	0.2847
C828	0.4933 (4)	0.206 (2)	0.3658 (6)	0.080*	0.2847
H15G	0.497456	0.143871	0.370473	0.096*	0.2847
H15H	0.480581	0.203415	0.358261	0.096*	0.2847
C827	0.5019 (3)	0.246 (2)	0.3393 (5)	0.080*	0.2847
H17A	0.496648	0.304942	0.333008	0.096*	0.2847
H17B	0.499772	0.206883	0.319884	0.096*	0.2847
C826	0.5214 (3)	0.257 (2)	0.3504 (6)	0.080*	0.2847
H19A	0.526256	0.288068	0.333078	0.096*	0.2847
H19B	0.526845	0.197842	0.353880	0.096*	0.2847
C825	0.5256 (3)	0.311 (2)	0.3819 (6)	0.080*	0.2847
H13E	0.521297	0.373369	0.377946	0.096*	0.2847
H13F	0.538235	0.313539	0.389355	0.096*	0.2847
C830	0.5169 (3)	0.268 (2)	0.4081 (5)	0.080*	0.2847
H22A	0.519470	0.303697	0.428419	0.096*	0.2847
H22B	0.521757	0.207347	0.412983	0.096*	0.2847
C813	0.6638 (6)	0.704 (4)	0.4081 (16)	0.125 (16)	0.1726
H4A	0.670556	0.731963	0.427889	0.150*	0.1726
H4B	0.667265	0.640986	0.407404	0.150*	0.1726
C818	0.6443 (6)	0.710 (3)	0.4095 (16)	0.118 (15)	0.1726
H5A	0.641923	0.678065	0.429028	0.141*	0.1726
H5B	0.637495	0.681305	0.389950	0.141*	0.1726
C817	0.6390 (6)	0.809 (4)	0.4110 (14)	0.110 (15)	0.1726
H6C	0.645846	0.837913	0.430428	0.132*	0.1726
H6D	0.626594	0.813245	0.412538	0.132*	0.1726
C816	0.6423 (6)	0.856 (4)	0.3797 (15)	0.114 (15)	0.1726
H12A	0.638560	0.919027	0.379743	0.136*	0.1726
H12B	0.635594	0.826192	0.360304	0.136*	0.1726
C815	0.6618 (6)	0.851 (4)	0.3784 (17)	0.126 (15)	0.1726
H14G	0.664102	0.882639	0.358645	0.151*	0.1726
H14H	0.668517	0.881552	0.397736	0.151*	0.1726
C814	0.6674 (7)	0.753 (4)	0.3776 (15)	0.126 (16)	0.1726
H16A	0.661057	0.723792	0.357802	0.151*	0.1726
H16B	0.679955	0.750017	0.376920	0.151*	0.1726
C819	0.6336 (8)	0.483 (4)	0.6238 (12)	0.125 (15)	0.1882
H18A	0.646373	0.478038	0.627345	0.150*	0.1882
H18B	0.629006	0.461229	0.601531	0.150*	0.1882
C824	0.6286 (8)	0.581 (3)	0.6264 (10)	0.121 (15)	0.1882
H1CA	0.616126	0.587950	0.617678	0.146*	0.1882
H1CB	0.635059	0.617411	0.612740	0.146*	0.1882
C823	0.6324 (8)	0.617 (3)	0.6614 (12)	0.126 (15)	0.1882
H1DA	0.627496	0.677418	0.661917	0.151*	0.1882
H1DB	0.645075	0.620960	0.668735	0.151*	0.1882
C822	0.6247 (8)	0.556 (4)	0.6852 (11)	0.125 (15)	0.1882
H1EA	0.628178	0.579321	0.707673	0.150*	0.1882
H1EB	0.611955	0.557745	0.679593	0.150*	0.1882
C821	0.6311 (7)	0.460 (3)	0.6836 (11)	0.122 (14)	0.1882
H1FA	0.625502	0.421580	0.698209	0.147*	0.1882
H1FB	0.643733	0.457252	0.691268	0.147*	0.1882
C820	0.6267 (8)	0.423 (3)	0.6485 (14)	0.129 (15)	0.1882
H1GA	0.631766	0.362713	0.647931	0.155*	0.1882
H1GB	0.614026	0.417755	0.642153	0.155*	0.1882
C804	0.3025 (6)	0.983 (3)	0.1796 (9)	0.154 (17)	0.237
H1HA	0.294283	1.003360	0.193458	0.185*	0.237
H1HB	0.305624	1.035258	0.167139	0.185*	0.237
C803	0.3188 (4)	0.946 (3)	0.2009 (9)	0.149 (17)	0.237
H1IA	0.324063	0.991995	0.216579	0.178*	0.237
H1IB	0.327307	0.928982	0.187147	0.178*	0.237
C802	0.3142 (5)	0.863 (3)	0.2197 (8)	0.150 (17)	0.237
H1JA	0.324648	0.841465	0.234441	0.180*	0.237
H1JB	0.305470	0.879712	0.233132	0.180*	0.237
C801	0.3070 (5)	0.789 (3)	0.1957 (11)	0.160 (17)	0.237
H1KA	0.315940	0.770425	0.183141	0.192*	0.237
H1KB	0.303809	0.736868	0.207852	0.192*	0.237
C806	0.2910 (5)	0.823 (3)	0.1723 (10)	0.166 (17)	0.237
H1LA	0.287491	0.777356	0.155209	0.199*	0.237
H1LB	0.281408	0.830619	0.184468	0.199*	0.237
C805	0.2942 (6)	0.911 (4)	0.1561 (8)	0.172 (18)	0.237
H1MA	0.282941	0.933891	0.144260	0.206*	0.237
H1MB	0.301649	0.899877	0.139746	0.206*	0.237

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
I309	0.1126 (19)	0.0359 (6)	0.0439 (10)	−0.0045 (6)	0.0188 (9)	0.0077 (6)
I313	0.0851 (7)	0.0363 (5)	0.0826 (6)	−0.0002 (4)	0.0113 (5)	−0.0075 (4)
I306	0.111 (2)	0.0624 (13)	0.0833 (18)	−0.0226 (15)	0.0433 (14)	−0.0364 (12)
I407	0.133 (5)	0.071 (3)	0.378 (17)	−0.006 (3)	0.062 (5)	0.077 (6)
I408	0.179 (7)	0.085 (4)	0.338 (15)	0.041 (4)	−0.101 (7)	−0.127 (6)
I312	0.1178 (11)	0.0686 (18)	0.0786 (13)	−0.0244 (12)	0.0382 (9)	−0.0247 (11)
I305	0.1373 (19)	0.0306 (11)	0.0865 (14)	0.0235 (9)	0.0511 (11)	0.0186 (8)
I314	0.1349 (10)	0.0386 (5)	0.0757 (6)	0.0018 (5)	0.0340 (5)	0.0117 (4)
I310	0.0859 (13)	0.0972 (13)	0.0690 (12)	−0.0098 (10)	0.0150 (8)	0.0185 (8)
I311	0.1515 (13)	0.0321 (8)	0.0867 (8)	0.0003 (8)	0.0410 (8)	0.0043 (6)
I303	0.231 (3)	0.0418 (14)	0.0398 (11)	−0.0317 (18)	0.029 (2)	−0.0077 (8)
I315	0.157 (3)	0.0568 (9)	0.1096 (19)	0.0067 (8)	0.0405 (12)	0.0167 (8)
I316	0.0913 (17)	0.130 (3)	0.0910 (13)	−0.0270 (10)	0.0155 (12)	0.0227 (13)
I304	0.107 (2)	0.136 (5)	0.0576 (15)	0.045 (2)	0.0051 (14)	−0.037 (2)
I301	0.0697 (10)	0.0421 (11)	0.1000 (13)	0.0012 (7)	0.0132 (9)	0.0098 (8)
I302	0.0966 (14)	0.0556 (10)	0.0920 (10)	−0.0030 (9)	0.0436 (10)	−0.0129 (7)
I317	0.1671 (17)	0.0953 (15)	0.0912 (13)	−0.0529 (11)	0.0562 (10)	−0.0322 (10)
Zn33	0.094 (3)	0.029 (3)	0.065 (4)	−0.002 (2)	0.037 (2)	0.002 (2)
Zn35	0.087 (2)	0.0368 (16)	0.0372 (17)	−0.0094 (13)	0.0108 (12)	−0.0005 (12)
Zn44	0.080 (5)	0.018 (4)	0.025 (2)	0.007 (3)	0.014 (3)	−0.008 (2)
Zn32	0.122 (4)	0.037 (2)	0.022 (2)	0.019 (2)	0.015 (3)	−0.0023 (13)
Zn36	0.1195 (17)	0.0295 (12)	0.0490 (15)	−0.0174 (17)	0.0387 (13)	−0.0055 (9)
Zn38	0.097 (3)	0.057 (2)	0.061 (2)	−0.0179 (15)	0.0123 (17)	−0.0010 (15)
I318	0.253 (3)	0.0585 (9)	0.1202 (14)	0.0394 (14)	0.1012 (16)	0.0251 (9)
Zn37	0.0924 (17)	0.0309 (11)	0.0661 (10)	0.0033 (10)	0.0166 (9)	0.0012 (7)
Zn31	0.070 (2)	0.039 (2)	0.0728 (19)	−0.0073 (16)	0.0199 (15)	−0.0033 (14)
Zn39	0.157 (3)	0.0473 (16)	0.0718 (17)	−0.0144 (18)	0.0543 (19)	−0.0077 (12)
N308	0.084 (4)	0.028 (3)	0.034 (3)	−0.005 (3)	0.015 (3)	−0.002 (2)
N316	0.098 (5)	0.038 (3)	0.034 (3)	−0.004 (3)	0.018 (3)	0.000 (3)
N310	0.095 (5)	0.024 (3)	0.041 (3)	−0.004 (3)	0.021 (3)	−0.005 (2)
N309	0.097 (5)	0.022 (3)	0.037 (3)	−0.003 (3)	0.018 (3)	−0.003 (2)
N304	0.095 (5)	0.034 (3)	0.036 (3)	0.000 (3)	0.021 (3)	0.006 (2)
N315	0.094 (6)	0.044 (4)	0.042 (3)	0.007 (4)	0.014 (3)	0.003 (3)
N320	0.097 (5)	0.036 (3)	0.044 (3)	−0.010 (3)	0.019 (3)	−0.007 (3)
N312	0.098 (5)	0.029 (3)	0.054 (4)	0.003 (3)	0.009 (3)	−0.002 (3)
N306	0.108 (6)	0.036 (3)	0.043 (3)	0.008 (4)	0.033 (4)	0.004 (3)
N314	0.095 (6)	0.038 (3)	0.034 (3)	0.003 (3)	0.013 (3)	0.000 (3)
N311	0.128 (7)	0.032 (3)	0.037 (3)	−0.014 (4)	0.012 (3)	−0.004 (3)
N318	0.101 (6)	0.047 (4)	0.036 (3)	−0.001 (4)	0.014 (3)	−0.003 (3)
N307	0.115 (6)	0.030 (3)	0.045 (3)	−0.004 (3)	0.037 (4)	0.000 (3)
N313	0.095 (5)	0.038 (4)	0.063 (4)	−0.003 (4)	0.010 (4)	0.000 (3)
N321	0.116 (6)	0.031 (3)	0.040 (3)	−0.010 (3)	0.024 (3)	−0.008 (3)
N324	0.098 (6)	0.037 (4)	0.066 (4)	−0.001 (4)	0.019 (4)	0.006 (3)
N332	0.094 (5)	0.035 (3)	0.056 (4)	−0.006 (3)	0.024 (3)	−0.004 (3)
N305	0.110 (6)	0.038 (3)	0.042 (3)	0.002 (4)	0.016 (3)	0.004 (3)
N322	0.108 (6)	0.037 (3)	0.049 (4)	−0.007 (4)	0.019 (4)	−0.003 (3)
N319	0.106 (6)	0.038 (3)	0.047 (3)	−0.017 (4)	0.020 (3)	−0.006 (3)
N333	0.091 (5)	0.039 (4)	0.068 (4)	−0.003 (3)	0.026 (4)	−0.010 (3)
N302	0.086 (5)	0.048 (4)	0.043 (3)	−0.002 (3)	0.010 (3)	0.002 (3)
N323	0.138 (7)	0.035 (4)	0.047 (4)	−0.016 (4)	0.026 (4)	−0.005 (3)
N317	0.113 (7)	0.045 (4)	0.060 (4)	0.008 (4)	0.037 (4)	−0.003 (3)
N334	0.091 (5)	0.037 (3)	0.054 (4)	−0.002 (3)	0.022 (3)	−0.001 (3)
N303	0.092 (6)	0.048 (4)	0.059 (4)	−0.009 (4)	0.007 (4)	0.013 (3)
N327	0.108 (7)	0.056 (5)	0.063 (5)	−0.004 (4)	0.026 (4)	−0.008 (4)
N328	0.112 (6)	0.058 (4)	0.048 (4)	0.000 (4)	0.022 (4)	−0.016 (3)
C352	0.093 (6)	0.034 (4)	0.037 (3)	0.001 (4)	0.017 (4)	0.003 (3)
N335	0.079 (5)	0.040 (4)	0.100 (6)	0.004 (3)	0.011 (4)	0.001 (4)
N326	0.097 (6)	0.058 (5)	0.075 (5)	0.001 (4)	0.018 (4)	−0.014 (4)
C326	0.086 (6)	0.026 (3)	0.036 (3)	−0.001 (3)	0.012 (3)	−0.001 (3)
N331	0.108 (6)	0.048 (4)	0.060 (4)	−0.011 (4)	0.022 (4)	−0.009 (3)
O2A	0.106 (7)	0.066 (5)	0.066 (5)	0.022 (5)	0.000 (4)	−0.028 (4)
C324	0.085 (5)	0.027 (3)	0.033 (3)	−0.004 (3)	0.012 (3)	−0.002 (3)
C343	0.104 (7)	0.037 (4)	0.037 (4)	0.000 (4)	0.019 (4)	−0.001 (3)
C321	0.087 (6)	0.027 (3)	0.043 (4)	−0.006 (3)	0.019 (4)	−0.003 (3)
O3A	0.081 (5)	0.059 (5)	0.088 (6)	0.002 (4)	0.027 (4)	0.023 (4)
N330	0.097 (6)	0.069 (5)	0.059 (4)	−0.009 (4)	0.022 (4)	−0.009 (4)
C334	0.085 (6)	0.028 (3)	0.043 (4)	0.001 (3)	0.013 (3)	−0.003 (3)
N325	0.097 (6)	0.055 (5)	0.079 (5)	−0.003 (4)	0.013 (4)	−0.012 (4)
C345	0.100 (7)	0.039 (4)	0.041 (4)	0.001 (4)	0.024 (4)	0.000 (3)
C327	0.111 (7)	0.030 (4)	0.038 (4)	−0.004 (4)	0.024 (4)	−0.002 (3)
C362	0.095 (6)	0.030 (4)	0.046 (4)	−0.010 (4)	0.016 (4)	−0.004 (3)
C316	0.083 (6)	0.041 (4)	0.036 (3)	0.008 (4)	0.016 (3)	0.005 (3)
C317	0.095 (7)	0.044 (4)	0.042 (4)	0.005 (4)	0.017 (4)	0.004 (3)
C357	0.105 (7)	0.038 (4)	0.034 (3)	−0.011 (4)	0.016 (4)	−0.004 (3)
C339	0.093 (7)	0.042 (4)	0.045 (4)	0.000 (4)	0.020 (4)	−0.002 (3)
N336	0.185 (10)	0.035 (4)	0.076 (5)	−0.014 (5)	0.073 (6)	−0.005 (4)
C344	0.097 (7)	0.037 (4)	0.029 (3)	0.003 (4)	0.017 (3)	0.003 (3)
C325	0.101 (6)	0.029 (3)	0.035 (3)	−0.005 (4)	0.019 (4)	0.003 (3)
C308	0.077 (6)	0.038 (4)	0.042 (4)	0.008 (4)	0.017 (3)	0.002 (3)
C307	0.080 (6)	0.037 (4)	0.051 (4)	−0.008 (4)	0.012 (4)	0.005 (3)
N301	0.081 (6)	0.048 (4)	0.124 (8)	−0.013 (4)	0.002 (5)	0.005 (5)
C370	0.095 (6)	0.034 (4)	0.053 (4)	−0.003 (4)	0.018 (4)	−0.002 (3)
C329	0.113 (7)	0.034 (4)	0.043 (4)	−0.002 (4)	0.013 (4)	0.001 (3)
C406	0.095 (7)	0.037 (4)	0.062 (5)	−0.005 (4)	0.020 (4)	−0.003 (4)
C333	0.097 (6)	0.034 (4)	0.047 (4)	0.001 (4)	0.020 (4)	0.000 (3)
C320	0.136 (8)	0.033 (4)	0.040 (4)	0.009 (4)	0.036 (4)	0.005 (3)
C361	0.101 (7)	0.033 (4)	0.049 (4)	−0.012 (4)	0.020 (4)	−0.009 (3)
C342	0.101 (7)	0.039 (4)	0.035 (4)	0.002 (4)	0.021 (4)	0.001 (3)
C351	0.099 (7)	0.048 (5)	0.048 (4)	0.000 (4)	0.033 (4)	−0.007 (4)
C318	0.091 (6)	0.038 (4)	0.052 (4)	−0.002 (4)	0.021 (4)	−0.007 (3)
C332	0.099 (7)	0.032 (4)	0.051 (4)	0.001 (4)	0.016 (4)	0.005 (3)
O1A	0.098 (6)	0.064 (5)	0.081 (6)	−0.016 (5)	0.029 (5)	−0.034 (5)
C360	0.096 (6)	0.036 (4)	0.043 (4)	−0.013 (4)	0.020 (4)	−0.008 (3)
C363	0.123 (8)	0.034 (4)	0.044 (4)	−0.015 (4)	0.025 (4)	−0.009 (3)
C350	0.101 (7)	0.051 (5)	0.046 (4)	−0.006 (5)	0.030 (4)	−0.010 (4)
C322	0.118 (7)	0.026 (4)	0.043 (4)	0.005 (4)	0.021 (4)	0.002 (3)
C393	0.094 (7)	0.041 (4)	0.065 (5)	−0.011 (4)	0.027 (5)	−0.011 (4)
C397	0.082 (6)	0.033 (4)	0.067 (5)	−0.006 (4)	0.015 (4)	−0.007 (4)
C306	0.087 (6)	0.049 (5)	0.051 (4)	−0.012 (4)	0.011 (4)	0.002 (4)
C399	0.084 (6)	0.038 (4)	0.070 (5)	0.003 (4)	0.014 (4)	−0.003 (4)
C398	0.092 (6)	0.038 (4)	0.052 (4)	−0.009 (4)	0.020 (4)	−0.006 (3)
C309	0.090 (6)	0.042 (4)	0.045 (4)	−0.002 (4)	0.012 (4)	0.009 (3)
C328	0.116 (7)	0.033 (4)	0.039 (4)	−0.002 (4)	0.021 (4)	−0.002 (3)
C355	0.122 (8)	0.042 (4)	0.045 (4)	−0.004 (5)	0.018 (4)	−0.007 (3)
C359	0.144 (9)	0.034 (4)	0.040 (4)	−0.016 (5)	0.028 (5)	−0.013 (3)
C380	0.103 (8)	0.057 (5)	0.063 (5)	0.004 (5)	0.022 (5)	−0.016 (4)
C319	0.139 (9)	0.034 (4)	0.051 (4)	0.008 (5)	0.042 (5)	0.001 (3)
C396	0.081 (6)	0.041 (4)	0.061 (5)	−0.004 (4)	0.020 (4)	−0.003 (4)
C336	0.117 (8)	0.035 (4)	0.056 (5)	−0.002 (5)	0.000 (5)	−0.011 (4)
C364	0.121 (8)	0.042 (4)	0.047 (4)	−0.012 (5)	0.030 (4)	0.000 (3)
C379	0.124 (9)	0.047 (5)	0.060 (5)	0.000 (5)	0.036 (5)	0.000 (4)
C405	0.116 (8)	0.043 (5)	0.059 (5)	0.000 (5)	0.032 (5)	−0.001 (4)
C323	0.130 (8)	0.040 (4)	0.037 (4)	0.008 (5)	0.025 (4)	0.005 (3)
C348	0.124 (8)	0.048 (5)	0.045 (4)	0.014 (5)	0.027 (5)	−0.003 (4)
C356	0.127 (8)	0.042 (4)	0.042 (4)	−0.001 (5)	0.021 (4)	−0.012 (3)
C335	0.133 (9)	0.045 (5)	0.038 (4)	0.016 (5)	0.009 (4)	−0.003 (3)
C371	0.122 (8)	0.044 (5)	0.055 (5)	−0.006 (5)	0.015 (5)	0.000 (4)
C312	0.113 (8)	0.060 (6)	0.059 (5)	0.017 (5)	0.035 (5)	0.016 (4)
C349	0.108 (8)	0.044 (4)	0.048 (4)	0.007 (5)	0.018 (4)	−0.005 (4)
C388	0.099 (8)	0.065 (6)	0.064 (5)	−0.002 (5)	0.019 (5)	−0.022 (5)
C353	0.115 (9)	0.051 (5)	0.051 (5)	0.018 (5)	0.000 (5)	−0.010 (4)
C381	0.138 (10)	0.060 (6)	0.064 (6)	0.001 (6)	0.042 (6)	−0.010 (5)
N329	0.216 (15)	0.059 (6)	0.100 (8)	−0.005 (8)	0.102 (9)	−0.010 (6)
C378	0.107 (8)	0.054 (5)	0.061 (5)	−0.002 (5)	0.016 (5)	−0.018 (4)
C358	0.143 (9)	0.037 (4)	0.049 (5)	−0.017 (5)	0.028 (5)	−0.006 (3)
C392	0.160 (11)	0.038 (5)	0.072 (6)	0.008 (6)	0.050 (6)	−0.004 (4)
C354	0.088 (7)	0.054 (5)	0.069 (6)	0.009 (5)	0.001 (5)	−0.012 (4)
C372	0.136 (10)	0.052 (5)	0.061 (5)	0.001 (6)	0.019 (6)	0.005 (4)
C375	0.104 (8)	0.061 (6)	0.075 (6)	−0.002 (5)	0.011 (5)	−0.020 (5)
C313	0.104 (8)	0.064 (6)	0.050 (5)	0.008 (5)	0.032 (5)	0.022 (4)
C315	0.081 (6)	0.061 (5)	0.067 (5)	0.006 (5)	0.016 (4)	0.027 (4)
C303	0.099 (8)	0.052 (5)	0.062 (5)	−0.003 (5)	−0.001 (5)	0.007 (4)
C314	0.096 (8)	0.059 (5)	0.062 (5)	0.010 (5)	0.027 (5)	0.023 (4)
C365	0.131 (8)	0.031 (4)	0.052 (5)	−0.003 (4)	0.028 (5)	−0.005 (3)
C395	0.122 (9)	0.046 (5)	0.069 (6)	0.001 (5)	0.028 (5)	−0.003 (4)
C368	0.114 (8)	0.037 (4)	0.071 (6)	−0.006 (5)	0.025 (5)	−0.012 (4)
C404	0.112 (8)	0.038 (4)	0.075 (6)	−0.002 (5)	0.035 (5)	0.005 (4)
C331	0.194 (12)	0.029 (4)	0.043 (4)	0.013 (5)	0.044 (6)	0.003 (3)
C394	0.125 (9)	0.043 (5)	0.062 (5)	0.004 (5)	0.026 (5)	−0.004 (4)
C340	0.098 (8)	0.079 (7)	0.063 (6)	0.010 (6)	0.004 (5)	−0.027 (5)
C369	0.125 (8)	0.037 (4)	0.054 (5)	−0.002 (5)	0.018 (5)	−0.003 (4)
C337	0.101 (8)	0.073 (7)	0.066 (6)	−0.001 (6)	0.016 (5)	−0.023 (5)
C7A	0.067 (7)	0.033 (5)	0.078 (7)	0.004 (5)	0.002 (5)	−0.012 (5)
C330	0.201 (13)	0.040 (5)	0.043 (4)	−0.005 (6)	0.046 (6)	−0.003 (4)
C346	0.101 (8)	0.060 (6)	0.119 (9)	−0.008 (6)	0.022 (7)	−0.037 (6)
C401	0.108 (8)	0.049 (5)	0.094 (8)	0.002 (5)	0.018 (6)	−0.018 (5)
C338	0.097 (8)	0.079 (7)	0.062 (5)	−0.004 (6)	0.018 (5)	−0.025 (5)
C385	0.169 (13)	0.068 (7)	0.061 (6)	0.029 (7)	0.048 (7)	−0.002 (5)
C366	0.265 (18)	0.040 (5)	0.047 (5)	−0.013 (7)	0.058 (7)	−0.003 (4)
C341	0.107 (9)	0.077 (7)	0.071 (6)	−0.001 (6)	0.026 (6)	−0.033 (5)
C403	0.144 (11)	0.046 (5)	0.086 (7)	0.009 (6)	0.037 (7)	−0.002 (5)
C390	0.083 (7)	0.079 (7)	0.101 (8)	−0.004 (6)	0.032 (6)	−0.025 (6)
C389	0.098 (8)	0.081 (7)	0.086 (7)	0.005 (6)	0.031 (6)	−0.025 (6)
C400	0.124 (9)	0.050 (5)	0.075 (6)	0.008 (6)	0.015 (6)	−0.006 (5)
C402	0.141 (10)	0.044 (5)	0.090 (7)	0.000 (6)	0.034 (7)	0.002 (5)
C367	0.258 (17)	0.028 (4)	0.053 (5)	−0.003 (7)	0.060 (7)	−0.001 (4)
C407	0.227 (16)	0.036 (5)	0.071 (6)	0.017 (7)	0.058 (8)	0.006 (4)
C391	0.162 (11)	0.055 (6)	0.070 (6)	0.003 (6)	0.052 (7)	−0.007 (5)
C8A	0.072 (7)	0.047 (6)	0.093 (9)	0.006 (5)	−0.014 (6)	−0.021 (6)
C347	0.138 (12)	0.060 (7)	0.110 (9)	−0.008 (7)	0.037 (8)	−0.043 (6)
C1A	0.121 (10)	0.035 (5)	0.073 (7)	0.010 (6)	0.048 (7)	0.011 (5)
C2A	0.097 (9)	0.054 (7)	0.072 (7)	0.015 (6)	0.045 (6)	0.012 (6)
C3A	0.080 (7)	0.046 (5)	0.054 (5)	0.002 (5)	0.037 (5)	−0.001 (4)
C4A	0.068 (6)	0.036 (5)	0.065 (6)	−0.002 (4)	0.022 (5)	−0.002 (4)
C5A	0.096 (8)	0.036 (5)	0.076 (7)	−0.009 (5)	0.035 (6)	−0.009 (5)
C6A	0.124 (10)	0.039 (6)	0.081 (8)	−0.015 (6)	0.052 (7)	−0.009 (6)
C12A	0.077 (8)	0.041 (6)	0.095 (9)	−0.005 (5)	0.005 (6)	0.012 (6)
C304	0.083 (8)	0.089 (9)	0.167 (13)	−0.020 (7)	−0.008 (8)	0.072 (9)
C383	0.165 (15)	0.089 (10)	0.127 (12)	−0.021 (10)	0.070 (11)	−0.054 (9)
C376	0.102 (10)	0.105 (10)	0.124 (11)	0.001 (8)	0.012 (8)	−0.066 (9)
C305	0.090 (9)	0.101 (10)	0.165 (14)	−0.015 (7)	−0.021 (9)	0.066 (10)
C377	0.105 (10)	0.115 (11)	0.115 (10)	−0.003 (8)	−0.005 (8)	−0.054 (9)
C373	0.109 (10)	0.090 (9)	0.137 (12)	0.015 (8)	0.009 (8)	−0.041 (9)
C311	0.116 (10)	0.104 (10)	0.098 (8)	0.007 (8)	0.029 (7)	0.063 (8)
C384	0.209 (16)	0.069 (8)	0.098 (9)	0.055 (9)	0.087 (10)	0.029 (7)
C11A	0.080 (9)	0.050 (7)	0.146 (13)	−0.010 (6)	−0.013 (9)	0.034 (8)
C408	0.33 (2)	0.043 (6)	0.083 (8)	0.007 (9)	0.099 (11)	0.003 (5)
C310	0.101 (9)	0.124 (11)	0.114 (10)	0.003 (8)	0.030 (7)	0.077 (9)
C9A	0.097 (10)	0.041 (6)	0.118 (11)	0.016 (6)	−0.025 (8)	−0.035 (7)
C10A	0.086 (10)	0.035 (6)	0.164 (15)	−0.001 (6)	−0.030 (10)	−0.002 (8)
C382	0.175 (14)	0.076 (8)	0.137 (12)	−0.027 (9)	0.075 (11)	−0.057 (8)
C301	0.097 (10)	0.125 (12)	0.162 (15)	−0.019 (9)	−0.011 (9)	0.073 (11)
C374	0.101 (10)	0.110 (10)	0.125 (11)	−0.001 (8)	0.005 (8)	−0.061 (9)
C302	0.088 (9)	0.137 (13)	0.133 (11)	−0.035 (8)	−0.003 (8)	0.067 (10)
C14A	0.093 (10)	0.107 (12)	0.111 (12)	0.020 (9)	0.013 (8)	−0.068 (10)
C13A	0.105 (10)	0.050 (7)	0.107 (10)	−0.023 (7)	0.002 (8)	0.006 (7)
C387	0.099 (10)	0.166 (15)	0.174 (15)	−0.021 (9)	0.038 (9)	−0.122 (13)
C386	0.101 (10)	0.172 (16)	0.160 (14)	−0.028 (10)	0.036 (9)	−0.122 (13)
I405	0.381 (10)	0.0372 (17)	0.082 (3)	0.048 (3)	0.115 (4)	0.0212 (15)
Zn43	0.215 (12)	0.031 (5)	0.035 (3)	−0.018 (4)	0.067 (5)	−0.014 (3)
I406	0.190 (5)	0.103 (3)	0.085 (2)	−0.087 (3)	0.096 (3)	−0.066 (2)
I403	0.311 (11)	0.0305 (18)	0.053 (2)	0.004 (3)	0.051 (3)	−0.0004 (13)
Zn42	0.141 (7)	0.041 (3)	0.036 (6)	0.021 (3)	0.020 (4)	0.000 (3)
I404	0.141 (5)	0.128 (6)	0.077 (3)	0.032 (3)	0.020 (2)	−0.032 (3)
I409	0.225 (7)	0.0404 (14)	0.054 (2)	−0.004 (3)	0.005 (4)	0.0097 (13)
Zn45	0.174 (11)	0.048 (5)	0.056 (5)	−0.014 (5)	0.026 (6)	−0.002 (3)
I410	0.134 (5)	0.137 (6)	0.129 (5)	−0.052 (4)	0.007 (4)	0.005 (4)
Zn41	0.091 (4)	0.031 (3)	0.154 (9)	0.003 (2)	0.002 (5)	−0.004 (6)
I402	0.172 (4)	0.091 (3)	0.298 (8)	−0.032 (2)	0.148 (4)	−0.087 (4)
I401	0.098 (3)	0.050 (2)	0.219 (7)	−0.0064 (17)	−0.026 (4)	0.048 (3)
I415	0.252 (18)	0.052 (3)	0.075 (5)	0.007 (6)	0.072 (7)	0.008 (3)
Zn48	0.164 (17)	0.055 (8)	0.047 (8)	−0.007 (7)	0.045 (8)	0.004 (5)
I416	0.182 (13)	0.109 (9)	0.116 (7)	−0.035 (5)	0.073 (8)	−0.005 (5)
I418	0.444 (15)	0.114 (5)	0.435 (14)	0.146 (7)	0.367 (13)	0.175 (7)
Zn49	0.33 (2)	0.035 (3)	0.155 (12)	−0.019 (10)	0.192 (11)	−0.001 (7)
I417	0.654 (19)	0.152 (6)	0.071 (2)	−0.246 (9)	0.119 (6)	−0.057 (3)
I411	0.246 (15)	0.037 (4)	0.163 (11)	−0.011 (5)	0.065 (9)	0.021 (5)
Zn46	0.186 (16)	0.045 (6)	0.050 (5)	−0.052 (6)	0.064 (7)	−0.017 (4)
I412	0.194 (12)	0.052 (4)	0.047 (2)	−0.014 (6)	0.013 (5)	−0.007 (2)
I308	0.1011 (13)	0.0444 (8)	0.0769 (12)	0.0024 (7)	−0.0060 (7)	−0.0301 (6)
Zn34	0.099 (4)	0.030 (2)	0.140 (4)	−0.006 (2)	0.000 (2)	−0.007 (2)
I307	0.1016 (11)	0.0301 (7)	0.0865 (13)	−0.0080 (6)	0.0351 (6)	−0.0023 (5)
I413	0.123 (5)	0.050 (3)	0.264 (10)	0.015 (3)	−0.055 (6)	−0.049 (5)
Zn47	0.113 (10)	0.051 (6)	0.31 (2)	−0.016 (6)	−0.022 (11)	0.026 (10)
I414	0.162 (7)	0.153 (8)	0.407 (18)	0.005 (6)	0.092 (10)	0.129 (10)
C15A	0.164 (17)	0.112 (14)	0.154 (16)	0.031 (12)	0.106 (14)	0.069 (13)
C4B	0.111 (13)	0.095 (12)	0.028 (11)	0.023 (10)	0.045 (11)	0.019 (10)
C3B	0.112 (16)	0.100 (14)	0.055 (16)	0.026 (13)	0.036 (15)	0.025 (14)
C5B	0.111 (13)	0.110 (15)	0.038 (12)	0.016 (11)	0.042 (12)	0.017 (13)
O2B	0.112 (19)	0.107 (18)	0.072 (13)	0.038 (15)	0.008 (12)	0.009 (13)
C6B	0.124 (18)	0.117 (16)	0.032 (13)	0.009 (12)	0.021 (15)	0.013 (15)
C2B	0.136 (19)	0.100 (14)	0.066 (18)	0.024 (16)	0.042 (17)	0.012 (17)
C7B	0.108 (18)	0.097 (13)	0.089 (15)	0.025 (12)	0.023 (13)	0.020 (11)
C12B	0.14 (2)	0.095 (18)	0.132 (18)	0.011 (16)	0.051 (17)	0.021 (14)
C11B	0.12 (2)	0.106 (19)	0.14 (2)	0.007 (17)	0.01 (2)	0.021 (17)
C10B	0.10 (2)	0.11 (2)	0.14 (2)	0.010 (19)	−0.01 (2)	0.016 (16)
C9B	0.10 (2)	0.104 (18)	0.12 (2)	0.018 (16)	−0.021 (17)	0.011 (15)
C8B	0.10 (2)	0.099 (16)	0.088 (15)	0.019 (15)	0.000 (13)	0.007 (12)
C1B	0.15 (2)	0.105 (17)	0.055 (17)	0.009 (15)	0.025 (17)	−0.001 (17)
C13B	0.12 (2)	0.122 (19)	0.10 (2)	0.024 (17)	0.047 (16)	0.02 (2)
O3B	0.20 (3)	0.11 (2)	0.15 (2)	−0.01 (2)	0.10 (2)	0.012 (16)
O1B	0.16 (3)	0.14 (3)	0.12 (2)	0.05 (2)	0.014 (19)	0.00 (2)
C14B	0.13 (4)	0.15 (4)	0.080 (16)	0.04 (3)	−0.002 (19)	−0.01 (2)
C15B	0.23 (6)	0.15 (5)	0.18 (3)	−0.03 (5)	0.13 (4)	0.02 (3)
C809	0.078 (19)	0.12 (2)	0.045 (14)	0.007 (16)	0.014 (12)	−0.013 (15)
C810	0.077 (19)	0.10 (2)	0.047 (14)	0.003 (16)	0.020 (12)	0.000 (12)
C811	0.09 (2)	0.13 (2)	0.059 (16)	0.017 (17)	0.038 (13)	0.019 (14)
C812	0.08 (2)	0.17 (3)	0.062 (17)	0.016 (19)	0.018 (13)	0.047 (18)
C807	0.10 (2)	0.17 (3)	0.08 (2)	−0.01 (2)	−0.019 (17)	0.003 (17)
C808	0.10 (2)	0.14 (2)	0.062 (18)	−0.010 (19)	0.006 (15)	−0.016 (16)
C813	0.07 (2)	0.15 (4)	0.15 (4)	0.01 (2)	0.02 (2)	−0.03 (3)
C818	0.07 (2)	0.14 (3)	0.15 (4)	0.00 (2)	0.01 (2)	−0.02 (3)
C817	0.05 (2)	0.13 (3)	0.15 (4)	−0.01 (2)	0.02 (2)	−0.02 (3)
C816	0.08 (2)	0.12 (4)	0.15 (4)	−0.02 (2)	0.03 (2)	−0.03 (3)
C815	0.08 (2)	0.15 (4)	0.15 (4)	0.00 (3)	0.04 (2)	−0.03 (3)
C814	0.08 (3)	0.16 (4)	0.14 (4)	0.00 (2)	0.02 (2)	−0.04 (3)
C819	0.08 (3)	0.16 (4)	0.14 (3)	0.02 (3)	0.05 (2)	0.03 (3)
C824	0.08 (3)	0.17 (4)	0.11 (3)	0.04 (3)	0.02 (2)	0.03 (3)
C823	0.10 (3)	0.17 (4)	0.11 (3)	0.02 (3)	0.02 (2)	0.04 (3)
C822	0.10 (3)	0.16 (4)	0.11 (3)	0.00 (3)	0.02 (2)	0.02 (3)
C821	0.07 (3)	0.16 (4)	0.15 (3)	−0.01 (3)	0.05 (2)	0.02 (3)
C820	0.09 (3)	0.17 (4)	0.15 (3)	−0.01 (3)	0.05 (2)	0.02 (3)
C804	0.11 (2)	0.31 (5)	0.044 (17)	0.06 (3)	0.018 (17)	0.05 (2)
C803	0.09 (2)	0.30 (5)	0.055 (18)	0.06 (2)	0.025 (15)	0.06 (2)
C802	0.06 (2)	0.30 (5)	0.09 (2)	0.06 (3)	0.029 (17)	0.06 (2)
C801	0.09 (2)	0.32 (5)	0.09 (2)	0.04 (3)	0.057 (18)	0.05 (2)
C806	0.10 (2)	0.33 (5)	0.07 (2)	0.04 (3)	0.039 (17)	0.03 (2)
C805	0.12 (3)	0.33 (5)	0.07 (2)	0.04 (3)	0.019 (18)	0.04 (2)

Geometric parameters (Å, º)

I309—Zn35	2.539 (5)	C395—H395	0.9500
I313—Zn37	2.537 (3)	C395—C394	1.363 (13)
I306—Zn33	2.553 (6)	C368—H368	0.9500
I407—Zn44	2.512 (8)	C368—C369	1.394 (12)
I408—Zn44	2.468 (8)	C404—H404	0.9500
I312—Zn36	2.532 (5)	C331—H331	0.9500
I305—Zn33	2.555 (5)	C331—C330	1.379 (12)
I314—Zn37	2.544 (3)	C394—H394	0.9500
I310—Zn35	2.524 (5)	C340—H340	0.9500
I311—Zn36	2.526 (4)	C340—C341	1.410 (16)
I303—Zn32	2.526 (7)	C369—H369	0.9500
I315—Zn38	2.538 (5)	C337—H337	0.9500
I316—Zn38	2.538 (4)	C337—C338	1.371 (15)
I304—Zn32	2.547 (8)	C7A—C8A	1.384 (11)
I301—Zn31	2.552 (8)	C7A—C4A	1.498 (10)
I302—Zn31	2.539 (6)	C7A—C12A	1.389 (12)
I317—Zn39	2.515 (6)	C330—H330	0.9500
Zn33—N306	2.049 (8)	C346—H346	0.9500
Zn33—N307	2.056 (7)	C346—C347	1.415 (15)
Zn35—N318	2.056 (8)	C401—H401	0.9500
Zn35—N319	2.090 (8)	C401—C400	1.407 (14)
Zn44—N312	2.113 (9)	C401—Zn51^vii	2.56 (4)
Zn44—N313	2.011 (11)	C401—Zn61^vii	2.56 (7)
Zn32—N311^i	2.010 (16)	C338—H338	0.9500
Zn32—N305	2.078 (10)	C385—H385	0.9500
Zn36—N323	2.078 (8)	C385—C384	1.390 (15)
Zn36—N317^ii	2.129 (9)	C366—H366	0.9500
Zn38—N331	2.058 (9)	C366—C367	1.372 (13)
Zn38—N330	2.053 (9)	C366—Zn56	2.59 (8)
I318—Zn39	2.516 (7)	C341—H341	0.9500
Zn37—N324	2.086 (7)	C403—H403	0.9500
Zn37—N325	2.069 (10)	C403—C402	1.391 (14)
Zn31—N335^iii	2.125 (13)	C390—H390	0.9500
Zn31—N301	2.073 (11)	C390—C389	1.360 (16)
Zn39—N336	2.100 (9)	C389—H389	0.9500
Zn39—N329^iv	2.120 (13)	C400—H400	0.9500
N308—C326	1.357 (9)	C402—H402	0.9500
N308—C324	1.331 (9)	C367—H367	0.9500
N316—C343	1.366 (11)	C407—H407	0.9500
N316—C344	1.341 (10)	C407—C408	1.379 (15)
N310—C326	1.317 (9)	C391—H391	0.9500
N310—C325	1.337 (9)	C8A—C9A	1.389 (11)
N309—C324	1.320 (9)	C347—H347	0.9500
N309—C325	1.342 (9)	C1A—H1A	0.9500
N304—C308	1.331 (10)	C1A—C2A	1.3900
N304—C307	1.355 (10)	C1A—C6A	1.3900
N315—C343	1.304 (12)	C2A—H2A	0.9500
N315—C342	1.346 (10)	C2A—C3A	1.3900
N320—C362	1.348 (10)	C3A—H3A	0.9500
N320—C360	1.316 (10)	C3A—C4A	1.3900
N312—C332	1.318 (10)	C4A—C5A	1.3900
N312—C336	1.339 (11)	C5A—C6A	1.3900
N312—Zn34	2.066 (7)	C5A—C13A	1.499 (8)
N306—C318	1.345 (11)	C6A—H6A	0.9500
N306—C314	1.345 (13)	C12A—C11A	1.391 (11)
N306—Zn43	2.085 (11)	C304—H304	0.9500
N306—Zn53	2.36 (11)	C304—C305	1.347 (17)
N314—C344	1.322 (11)	C383—H383	0.9500
N314—C342	1.320 (11)	C383—C382	1.424 (19)
N311—C329	1.326 (11)	C383—Zn59^viii	2.55 (7)
N311—C330	1.317 (12)	C376—H376	0.9500
N311—Zn42^v	2.17 (2)	C376—C377	1.357 (18)
N311—Zn52^v	2.05 (4)	C305—H305	0.9500
N318—C350	1.315 (12)	C377—H377	0.9500
N318—C354	1.334 (12)	C373—H373	0.9500
N318—Zn45	2.096 (14)	C373—C374	1.403 (19)
N307—C319	1.354 (10)	C311—H311	0.9500
N307—C323	1.340 (11)	C311—C310	1.355 (16)
N307—Zn43	2.088 (8)	C384—H384	0.9500
N307—Zn53	2.17 (9)	C11A—H11A	0.9500
N313—C337	1.346 (13)	C11A—C10A	1.363 (13)
N313—C341	1.321 (12)	C408—H408	0.9500
N313—Zn34	2.067 (10)	C310—H310	0.9500
N321—C361	1.341 (10)	C9A—H9A	0.9500
N321—C360	1.350 (10)	C9A—C10A	1.374 (13)
N324—C372	1.355 (12)	C10A—H10A	0.9500
N324—C368	1.321 (12)	C382—H382	0.9500
N324—Zn47	2.097 (13)	C301—H301	0.9500
N332—C398	1.323 (11)	C301—C302	1.410 (18)
N332—C396	1.357 (11)	C374—H374	0.9500
N305—C312	1.317 (11)	C302—H302	0.9500
N305—C311	1.340 (15)	C14A—H14A	0.9800
N305—Zn42	2.055 (14)	C14A—H14B	0.9800
N305—Zn52	2.06 (4)	C14A—H14C	0.9800
N322—C362	1.321 (10)	C13A—H13A	0.9900
N322—C361	1.325 (11)	C13A—H13B	0.9900
N319—C355	1.371 (11)	C387—H387	0.9500
N319—C359	1.309 (11)	C387—C386	1.368 (18)
N319—Zn45	2.033 (13)	C386—H386	0.9500
N333—C397	1.330 (11)	I405—Zn43	2.527 (10)
N333—C396	1.325 (11)	Zn43—I406	2.511 (10)
N302—C308	1.314 (11)	I403—Zn42	2.517 (12)
N302—C306	1.342 (11)	Zn42—I404	2.524 (12)
N323—C365	1.326 (11)	I409—Zn45	2.560 (12)
N323—C366	1.310 (12)	Zn45—I410	2.537 (12)
N323—Zn46	2.117 (15)	Zn41—I402	2.535 (10)
N323—Zn56	1.66 (7)	Zn41—I401	2.531 (9)
N317—C348	1.309 (13)	I415—Zn48	2.536 (14)
N317—C347	1.299 (16)	Zn48—I416	2.513 (14)
N317—Zn46^vi	1.86 (2)	I418—Zn49	2.500 (12)
N317—Zn56^vi	2.09 (8)	Zn49—I417	2.530 (12)
N334—C397	1.337 (11)	I411—Zn46	2.563 (15)
N334—C398	1.321 (11)	Zn46—I412	2.549 (15)
N303—C307	1.325 (12)	I308—Zn34	2.544 (5)
N303—C306	1.345 (12)	Zn34—I307	2.525 (5)
N327—C379	1.327 (14)	I503—Zn52	2.524 (16)
N327—C378	1.331 (12)	I504—Zn52	2.538 (17)
N328—C380	1.326 (12)	I518—Zn59	2.51 (4)
N328—C379	1.340 (14)	I519—Zn59	2.51 (4)
C352—C344	1.494 (12)	I505—Zn53	2.53 (11)
C352—C351	1.392 (11)	I506—Zn53	2.69 (10)
C352—C353	1.360 (14)	I501—Zn51	2.43 (4)
N335—C401	1.317 (14)	I17—Zn51	2.67 (4)
N335—C402	1.331 (14)	I413—Zn47	2.524 (13)
N335—Zn41^vii	2.054 (14)	Zn47—I414	2.546 (15)
N335—Zn51^vii	2.13 (4)	I511—Zn56	2.57 (5)
N335—Zn61^vii	2.53 (7)	I512—Zn56	2.56 (5)
N326—C380	1.342 (14)	I602—Zn61	2.95 (8)
N326—C378	1.328 (13)	I601—Zn61	2.30 (8)
C326—C334	1.495 (10)	C15A—H15A	0.9800
N331—C395	1.349 (12)	C15A—H15B	0.9800
N331—C391	1.317 (13)	C15A—H15C	0.9800
N331—Zn48	2.037 (15)	C4B—C3B	1.374 (18)
O2A—C8A	1.377 (16)	C4B—C5B	1.378 (18)
O2A—C14A	1.448 (12)	C4B—C7B	1.484 (18)
C324—C321	1.495 (10)	C3B—H3B	0.9500
C343—C345	1.492 (11)	C3B—C2B	1.379 (19)
C321—C320	1.379 (11)	C5B—C6B	1.381 (18)
C321—C322	1.383 (10)	C5B—C13B	1.509 (19)
O3A—C12A	1.383 (15)	O2B—C8B	1.378 (19)
O3A—C15A	1.426 (13)	O2B—C14B	1.43 (2)
N330—C390	1.336 (13)	C6B—H6B	0.9500
N330—C386	1.339 (16)	C6B—C1B	1.372 (18)
N330—Zn48	2.040 (16)	C2B—H2B	0.9500
C334—C333	1.399 (11)	C2B—C1B	1.380 (18)
C334—C335	1.367 (11)	C7B—C12B	1.3900
N325—C377	1.329 (16)	C7B—C8B	1.3900
N325—C373	1.293 (15)	C12B—C11B	1.3900
N325—Zn47	2.054 (15)	C12B—O3B	1.371 (19)
C345—C349	1.346 (14)	C11B—H11B	0.9500
C345—C346	1.380 (14)	C11B—C10B	1.3900
C327—C325	1.481 (10)	C10B—H10B	0.9500
C327—C328	1.361 (11)	C10B—C9B	1.3900
C327—C331	1.384 (11)	C9B—H9B	0.9500
C362—C370	1.482 (11)	C9B—C8B	1.3900
C316—C317	1.372 (13)	C1B—H1B	0.9500
C316—C308	1.474 (11)	C13B—H13C	0.9900
C316—C315	1.393 (12)	C13B—H13D	0.9900
C317—H317	0.9500	C13B—O1B	1.41 (2)
C317—C318	1.374 (12)	O3B—C15B	1.43 (2)
C357—C360	1.502 (10)	O1B—H1BA	0.8400
C357—C356	1.375 (12)	C14B—H14D	0.9800
C357—C358	1.402 (12)	C14B—H14E	0.9800
C339—C342	1.470 (13)	C14B—H14F	0.9800
C339—C340	1.376 (13)	C15B—H15D	0.9800
C339—C338	1.396 (13)	C15B—H15E	0.9800
N336—C404	1.325 (12)	C15B—H15F	0.9800
N336—C408	1.324 (14)	C809—H2C	0.9900
N336—Zn49	2.056 (11)	C809—H2D	0.9900
N336—Zn59	2.17 (8)	C809—C810	1.536 (13)
C307—C309	1.472 (12)	C809—C808	1.540 (13)
N301—C305	1.335 (16)	C810—H3C	0.9900
N301—C301	1.304 (16)	C810—H3D	0.9900
N301—Zn41	2.059 (13)	C810—C811	1.539 (13)
N301—Zn51	2.15 (4)	C811—H7A	0.9900
N301—Zn61	2.63 (7)	C811—H7B	0.9900
C370—C371	1.399 (12)	C811—C812	1.545 (13)
C370—C369	1.367 (12)	C812—H8A	0.9900
C329—H329	0.9500	C812—H8B	0.9900
C329—C328	1.384 (11)	C812—C807	1.538 (13)
C406—C398	1.479 (12)	C807—H9C	0.9900
C406—C405	1.366 (12)	C807—H9D	0.9900
C406—C407	1.370 (13)	C807—C808	1.540 (13)
C333—H333	0.9500	C808—H10C	0.9900
C333—C332	1.381 (11)	C808—H10D	0.9900
C320—H320	0.9500	C829—H11C	0.9900
C320—C319	1.399 (11)	C829—H11D	0.9900
C361—C363	1.476 (11)	C829—C828	1.526 (13)
C351—H351	0.9500	C829—C830	1.533 (13)
C351—C350	1.360 (13)	C828—H15G	0.9900
C318—H318	0.9500	C828—H15H	0.9900
C332—H332	0.9500	C828—C827	1.521 (13)
O1A—H1AA	0.8400	C827—H17A	0.9900
O1A—C13A	1.414 (8)	C827—H17B	0.9900
C363—C364	1.366 (12)	C827—C826	1.525 (12)
C363—C367	1.377 (12)	C826—H19A	0.9900
C350—H350	0.9500	C826—H19B	0.9900
C322—H322	0.9500	C826—C825	1.526 (13)
C322—C323	1.370 (11)	C825—H13E	0.9900
C393—C396	1.477 (12)	C825—H13F	0.9900
C393—C392	1.395 (12)	C825—C830	1.530 (13)
C393—C394	1.358 (13)	C830—H22A	0.9900
C397—C399	1.490 (11)	C830—H22B	0.9900
C306—C303	1.451 (14)	C813—H4A	0.9900
C399—C403	1.391 (14)	C813—H4B	0.9900
C399—C400	1.375 (13)	C813—C818	1.541 (13)
C309—C313	1.340 (13)	C813—C814	1.536 (13)
C309—C310	1.415 (13)	C818—H5A	0.9900
C328—H328	0.9500	C818—H5B	0.9900
C355—H355	0.9500	C818—C817	1.542 (13)
C355—C356	1.365 (12)	C817—H6C	0.9900
C359—H359	0.9500	C817—H6D	0.9900
C359—C358	1.370 (12)	C817—C816	1.543 (13)
C380—C388	1.469 (14)	C816—H12A	0.9900
C319—H319	0.9500	C816—H12B	0.9900
C336—H336	0.9500	C816—C815	1.543 (13)
C336—C335	1.356 (12)	C815—H14G	0.9900
C364—H364	0.9500	C815—H14H	0.9900
C364—C365	1.391 (12)	C815—C814	1.539 (13)
C379—C381	1.477 (14)	C814—H16A	0.9900
C405—H405	0.9500	C814—H16B	0.9900
C405—C404	1.388 (13)	C819—H18A	0.9900
C323—H323	0.9500	C819—H18B	0.9900
C348—H348	0.9500	C819—C824	1.528 (13)
C348—C349	1.404 (12)	C819—C820	1.533 (13)
C356—H356	0.9500	C824—H1CA	0.9900
C335—H335	0.9500	C824—H1CB	0.9900
C371—H371	0.9500	C824—C823	1.533 (13)
C371—C372	1.381 (13)	C823—H1DA	0.9900
C312—H312	0.9500	C823—H1DB	0.9900
C312—C313	1.382 (13)	C823—C822	1.539 (13)
C349—H349	0.9500	C822—H1EA	0.9900
C388—C389	1.366 (15)	C822—H1EB	0.9900
C388—C387	1.391 (15)	C822—C821	1.536 (13)
C353—H353	0.9500	C821—H1FA	0.9900
C353—C354	1.369 (13)	C821—H1FB	0.9900
C381—C385	1.382 (18)	C821—C820	1.539 (13)
C381—C382	1.388 (18)	C820—H1GA	0.9900
N329—C383	1.35 (2)	C820—H1GB	0.9900
N329—C384	1.29 (2)	C804—H1HA	0.9900
N329—Zn49^viii	2.068 (13)	C804—H1HB	0.9900
N329—Zn59^viii	2.23 (7)	C804—C803	1.526 (13)
C378—C375	1.476 (16)	C804—C805	1.526 (13)
C358—H358	0.9500	C803—H1IA	0.9900
C392—H392	0.9500	C803—H1IB	0.9900
C392—C391	1.383 (14)	C803—C802	1.537 (13)
C354—H354	0.9500	C802—H1JA	0.9900
C372—H372	0.9500	C802—H1JB	0.9900
C375—C376	1.362 (16)	C802—C801	1.532 (13)
C375—C374	1.410 (16)	C801—H1KA	0.9900
C313—H313	0.9500	C801—H1KB	0.9900
C315—H315	0.9500	C801—C806	1.529 (13)
C315—C314	1.365 (13)	C806—H1LA	0.9900
C303—C304	1.356 (15)	C806—H1LB	0.9900
C303—C302	1.369 (15)	C806—C805	1.522 (13)
C314—H314	0.9500	C805—H1MA	0.9900
C365—H365	0.9500	C805—H1MB	0.9900
I306—Zn33—I305	126.4 (2)	N330—C390—C389	122.6 (11)
N306—Zn33—I306	109.7 (3)	C389—C390—H390	118.7
N306—Zn33—I305	105.9 (3)	C388—C389—H389	119.4
N306—Zn33—N307	101.9 (3)	C390—C389—C388	121.2 (10)
N307—Zn33—I306	102.9 (3)	C390—C389—H389	119.4
N307—Zn33—I305	107.5 (3)	C399—C400—C401	118.6 (10)
I310—Zn35—I309	125.3 (2)	C399—C400—H400	120.7
N318—Zn35—I309	107.1 (3)	C401—C400—H400	120.7
N318—Zn35—I310	106.4 (3)	N335—C402—C403	121.0 (11)
N318—Zn35—N319	101.2 (3)	N335—C402—H402	119.5
N319—Zn35—I309	107.9 (3)	C403—C402—H402	119.5
N319—Zn35—I310	106.4 (3)	C363—C367—H367	121.0
I408—Zn44—I407	120.3 (4)	C366—C367—C363	118.0 (8)
N312—Zn44—I407	103.8 (3)	C366—C367—H367	121.0
N312—Zn44—I408	106.7 (4)	C406—C407—H407	120.6
N313—Zn44—I407	113.7 (4)	C406—C407—C408	118.7 (10)
N313—Zn44—I408	108.1 (4)	C408—C407—H407	120.6
N313—Zn44—N312	102.3 (4)	N331—C391—C392	123.6 (9)
I303—Zn32—I304	123.4 (6)	N331—C391—H391	118.2
N311^i—Zn32—I303	110.2 (5)	C392—C391—H391	118.2
N311^i—Zn32—I304	105.3 (5)	O2A—C8A—C7A	115.1 (9)
N311^i—Zn32—N305	103.4 (6)	O2A—C8A—C9A	123.5 (10)
N305—Zn32—I303	106.5 (4)	C7A—C8A—C9A	121.4 (11)
N305—Zn32—I304	106.4 (5)	N317—C347—C346	125.0 (11)
I311—Zn36—I312	128.1 (2)	N317—C347—H347	117.5
N323—Zn36—I312	105.0 (3)	C346—C347—H347	117.5
N323—Zn36—I311	110.5 (3)	C2A—C1A—H1A	120.0
N323—Zn36—N317^ii	97.6 (3)	C2A—C1A—C6A	120.0
N317^ii—Zn36—I312	107.5 (3)	C6A—C1A—H1A	120.0
N317^ii—Zn36—I311	104.1 (3)	C1A—C2A—H2A	120.0
I316—Zn38—I315	125.1 (2)	C1A—C2A—C3A	120.0
N331—Zn38—I315	108.2 (3)	C3A—C2A—H2A	120.0
N331—Zn38—I316	106.0 (3)	C2A—C3A—H3A	120.0
N330—Zn38—I315	105.5 (3)	C4A—C3A—C2A	120.0
N330—Zn38—I316	107.6 (3)	C4A—C3A—H3A	120.0
N330—Zn38—N331	102.3 (4)	C3A—C4A—C7A	118.4 (6)
I313—Zn37—I314	120.98 (13)	C5A—C4A—C7A	121.6 (6)
N324—Zn37—I313	110.9 (2)	C5A—C4A—C3A	120.0
N324—Zn37—I314	106.4 (2)	C4A—C5A—C6A	120.0
N325—Zn37—I313	106.0 (2)	C4A—C5A—C13A	119.0 (6)
N325—Zn37—I314	108.7 (3)	C6A—C5A—C13A	121.0 (6)
N325—Zn37—N324	102.3 (4)	C1A—C6A—H6A	120.0
I302—Zn31—I301	119.8 (3)	C5A—C6A—C1A	120.0
N335^iii—Zn31—I301	109.1 (4)	C5A—C6A—H6A	120.0
N335^iii—Zn31—I302	108.7 (4)	O3A—C12A—C7A	115.5 (8)
N301—Zn31—I301	102.8 (4)	O3A—C12A—C11A	124.0 (10)
N301—Zn31—I302	114.8 (5)	C7A—C12A—C11A	120.5 (10)
N301—Zn31—N335^iii	99.7 (5)	C303—C304—H304	119.1
I317—Zn39—I318	127.3 (3)	C305—C304—C303	121.8 (12)
N336—Zn39—I317	108.2 (4)	C305—C304—H304	119.1
N336—Zn39—I318	106.4 (4)	N329—C383—H383	119.0
N336—Zn39—N329^iv	96.3 (4)	N329—C383—C382	122.1 (15)
N329^iv—Zn39—I317	112.9 (5)	N329—C383—Zn59^viii	61.0 (10)
N329^iv—Zn39—I318	101.2 (5)	C382—C383—H383	119.0
C324—N308—C326	113.7 (6)	C382—C383—Zn59^viii	173.7 (19)
C344—N316—C343	113.0 (8)	C375—C376—H376	120.3
C326—N310—C325	115.6 (6)	C377—C376—C375	119.4 (12)
C324—N309—C325	114.8 (6)	C377—C376—H376	120.3
C308—N304—C307	114.0 (8)	N301—C305—C304	123.2 (12)
C343—N315—C342	114.3 (8)	N301—C305—H305	118.4
C360—N320—C362	114.2 (6)	C304—C305—H305	118.4
C332—N312—Zn44	121.7 (5)	N325—C377—C376	124.6 (11)
C332—N312—C336	118.0 (7)	N325—C377—H377	117.7
C332—N312—Zn34	121.5 (5)	C376—C377—H377	117.7
C336—N312—Zn44	120.3 (5)	N325—C373—H373	118.8
C336—N312—Zn34	120.5 (5)	N325—C373—C374	122.3 (12)
C318—N306—Zn33	124.2 (7)	C374—C373—H373	118.8
C318—N306—C314	117.5 (7)	N305—C311—H311	118.7
C318—N306—Zn43	122.2 (7)	N305—C311—C310	122.6 (10)
C318—N306—Zn53	111 (2)	C310—C311—H311	118.7
C314—N306—Zn33	117.9 (6)	N329—C384—C385	123.6 (16)
C314—N306—Zn43	120.0 (6)	N329—C384—H384	118.2
C314—N306—Zn53	131 (2)	C385—C384—H384	118.2
C342—N314—C344	115.1 (7)	C12A—C11A—H11A	120.0
Zn32^v—N311—Zn42^v	6.0 (6)	C10A—C11A—C12A	119.9 (11)
Zn32^v—N311—Zn52^v	17.3 (6)	C10A—C11A—H11A	120.0
C329—N311—Zn32^v	120.9 (6)	N336—C408—C407	123.8 (10)
C329—N311—Zn42^v	125.7 (6)	N336—C408—H408	118.1
C329—N311—Zn52^v	108.7 (10)	C407—C408—H408	118.1
C330—N311—Zn32^v	121.5 (6)	C309—C310—H310	120.6
C330—N311—C329	117.5 (7)	C311—C310—C309	118.9 (12)
C330—N311—Zn42^v	116.4 (7)	C311—C310—H310	120.6
C330—N311—Zn52^v	132.8 (11)	C8A—C9A—H9A	120.5
C350—N318—Zn35	119.5 (6)	C10A—C9A—C8A	119.0 (11)
C350—N318—C354	117.0 (8)	C10A—C9A—H9A	120.5
C350—N318—Zn45	125.7 (7)	C11A—C10A—C9A	120.9 (10)
C354—N318—Zn35	123.5 (7)	C11A—C10A—H10A	119.5
C354—N318—Zn45	117.1 (8)	C9A—C10A—H10A	119.5
C319—N307—Zn33	119.4 (5)	C381—C382—C383	117.7 (17)
C319—N307—Zn43	119.6 (6)	C381—C382—H382	121.2
C319—N307—Zn53	121 (3)	C383—C382—H382	121.2
C323—N307—Zn33	122.1 (5)	N301—C301—H301	119.5
C323—N307—C319	118.4 (6)	N301—C301—C302	121.0 (13)
C323—N307—Zn43	121.7 (5)	C302—C301—H301	119.5
C323—N307—Zn53	117 (3)	C375—C374—H374	120.5
C337—N313—Zn44	122.6 (7)	C373—C374—C375	119.0 (11)
C337—N313—Zn34	123.5 (7)	C373—C374—H374	120.5
C341—N313—Zn44	119.9 (7)	C303—C302—C301	121.3 (12)
C341—N313—C337	117.5 (9)	C303—C302—H302	119.3
C341—N313—Zn34	119.0 (7)	C301—C302—H302	119.3
C361—N321—C360	114.1 (7)	O2A—C14A—H14A	109.5
C372—N324—Zn37	116.7 (6)	O2A—C14A—H14B	109.5
C372—N324—Zn47	127.8 (7)	O2A—C14A—H14C	109.5
C368—N324—Zn37	124.9 (6)	H14A—C14A—H14B	109.5
C368—N324—C372	118.3 (8)	H14A—C14A—H14C	109.5
C368—N324—Zn47	113.8 (7)	H14B—C14A—H14C	109.5
C398—N332—C396	114.5 (7)	O1A—C13A—C5A	113.9 (8)
C312—N305—Zn32	124.5 (8)	O1A—C13A—H13A	108.8
C312—N305—C311	118.7 (8)	O1A—C13A—H13B	108.8
C312—N305—Zn42	117.2 (9)	C5A—C13A—H13A	108.8
C312—N305—Zn52	140.9 (9)	C5A—C13A—H13B	108.8
C311—N305—Zn32	116.5 (7)	H13A—C13A—H13B	107.7
C311—N305—Zn42	123.9 (8)	C388—C387—H387	119.9
C311—N305—Zn52	100.4 (8)	C386—C387—C388	120.2 (13)
C362—N322—C361	115.7 (7)	C386—C387—H387	119.9
C355—N319—Zn35	120.4 (6)	N330—C386—C387	122.4 (12)
C355—N319—Zn45	124.7 (7)	N330—C386—H386	118.8
C359—N319—Zn35	122.3 (6)	C387—C386—H386	118.8
C359—N319—C355	117.2 (7)	N306—Zn43—N307	99.6 (4)
C359—N319—Zn45	117.8 (7)	N306—Zn43—I405	109.8 (5)
C396—N333—C397	114.1 (7)	N306—Zn43—I406	107.7 (4)
C308—N302—C306	116.4 (7)	N307—Zn43—I405	108.1 (4)
C365—N323—Zn36	122.4 (6)	N307—Zn43—I406	106.8 (5)
C365—N323—Zn46	126.8 (8)	I406—Zn43—I405	122.4 (4)
C365—N323—Zn56	122 (3)	N311^i—Zn42—I403	105.0 (7)
C366—N323—Zn36	120.4 (6)	N311^i—Zn42—I404	105.8 (8)
C366—N323—C365	116.5 (7)	N305—Zn42—N311^i	98.7 (8)
C366—N323—Zn46	116.7 (8)	N305—Zn42—I403	105.1 (6)
C366—N323—Zn56	121 (3)	N305—Zn42—I404	111.0 (7)
C348—N317—Zn36^vi	121.4 (8)	I403—Zn42—I404	127.4 (9)
C348—N317—Zn46^vi	128.7 (9)	N318—Zn45—I409	107.0 (5)
C348—N317—Zn56^vi	132.4 (14)	N318—Zn45—I410	112.4 (7)
C347—N317—Zn36^vi	120.1 (7)	N319—Zn45—N318	101.8 (6)
C347—N317—C348	117.7 (9)	N319—Zn45—I409	99.9 (6)
C347—N317—Zn46^vi	112.8 (9)	N319—Zn45—I410	109.6 (6)
C347—N317—Zn56^vi	104.9 (11)	I410—Zn45—I409	123.2 (6)
C398—N334—C397	114.6 (7)	N335^iii—Zn41—N301	102.5 (5)
C307—N303—C306	115.4 (7)	N335^iii—Zn41—I402	102.8 (5)
C379—N327—C378	114.8 (9)	N335^iii—Zn41—I401	113.2 (5)
C380—N328—C379	115.4 (10)	N301—Zn41—I402	100.6 (5)
C351—C352—C344	120.2 (9)	N301—Zn41—I401	109.8 (5)
C353—C352—C344	122.0 (7)	I401—Zn41—I402	125.0 (5)
C353—C352—C351	117.7 (8)	N331—Zn48—N330	103.5 (7)
Zn31^vii—N335—Zn51^vii	34.7 (12)	N331—Zn48—I415	104.8 (7)
Zn31^vii—N335—Zn61^vii	51.1 (17)	N331—Zn48—I416	107.8 (8)
C401—N335—Zn31^vii	127.2 (7)	N330—Zn48—I415	106.6 (8)
C401—N335—C402	118.8 (9)	N330—Zn48—I416	109.4 (8)
C401—N335—Zn41^vii	117.3 (7)	I416—Zn48—I415	123.0 (9)
C401—N335—Zn51^vii	92.9 (14)	N336—Zn49—N329^iv	99.4 (5)
C401—N335—Zn61^vii	76.3 (18)	N336—Zn49—I418	113.7 (6)
C402—N335—Zn31^vii	113.9 (7)	N336—Zn49—I417	99.2 (5)
C402—N335—Zn41^vii	123.9 (8)	N329^iv—Zn49—I418	116.0 (7)
C402—N335—Zn51^vii	147.5 (14)	N329^iv—Zn49—I417	98.5 (7)
C402—N335—Zn61^vii	163.8 (18)	I418—Zn49—I417	125.7 (5)
Zn41^vii—N335—Zn61^vii	41.1 (16)	N323—Zn46—I411	105.8 (7)
Zn51^vii—N335—Zn61^vii	16.7 (16)	N323—Zn46—I412	98.0 (7)
C378—N326—C380	114.4 (9)	N317^ii—Zn46—N323	105.3 (8)
N308—C326—C334	117.3 (6)	N317^ii—Zn46—I411	110.9 (8)
N310—C326—N308	125.1 (6)	N317^ii—Zn46—I412	108.6 (8)
N310—C326—C334	117.4 (6)	I412—Zn46—I411	125.6 (8)
C395—N331—Zn38	121.5 (7)	N312—Zn34—N313	102.0 (3)
C395—N331—Zn48	126.0 (9)	N312—Zn34—I308	110.6 (3)
C391—N331—Zn38	121.5 (7)	N312—Zn34—I307	108.5 (3)
C391—N331—C395	116.9 (8)	N313—Zn34—I308	106.3 (3)
C391—N331—Zn48	116.8 (9)	N313—Zn34—I307	107.3 (3)
C8A—O2A—C14A	117.4 (11)	I307—Zn34—I308	120.52 (18)
N308—C324—C321	117.1 (6)	N311^i—Zn52—N305	102.6 (12)
N309—C324—N308	126.3 (6)	N311^i—Zn52—I503	121.6 (16)
N309—C324—C321	116.5 (6)	N311^i—Zn52—I504	94.1 (11)
N316—C343—C345	115.4 (9)	N305—Zn52—I503	110.9 (15)
N315—C343—N316	126.2 (8)	N305—Zn52—I504	101.6 (13)
N315—C343—C345	118.4 (8)	I503—Zn52—I504	122.5 (12)
C320—C321—C324	120.0 (6)	N336—Zn59—N329^iv	91 (3)
C320—C321—C322	118.8 (7)	N336—Zn59—C383^iv	102 (3)
C322—C321—C324	121.2 (7)	N336—Zn59—I518	115 (2)
C12A—O3A—C15A	118.8 (11)	N336—Zn59—I519	98.2 (18)
C390—N330—Zn38	125.4 (8)	N329^iv—Zn59—C383^iv	32.0 (11)
C390—N330—C386	117.3 (9)	N329^iv—Zn59—I518	134 (3)
C390—N330—Zn48	120.7 (10)	N329^iv—Zn59—I519	92.9 (14)
C386—N330—Zn38	117.3 (7)	I519—Zn59—I518	118 (3)
C386—N330—Zn48	121.9 (9)	N306—Zn53—I505	101 (4)
C333—C334—C326	121.7 (6)	N306—Zn53—I506	123 (4)
C335—C334—C326	120.8 (7)	N307—Zn53—N306	89 (4)
C335—C334—C333	117.5 (7)	N307—Zn53—I505	100 (4)
C377—N325—Zn37	123.6 (8)	N307—Zn53—I506	116 (4)
C377—N325—Zn47	113.9 (9)	I505—Zn53—I506	121 (4)
C373—N325—Zn37	118.4 (9)	N335^iii—Zn51—N301	97.2 (17)
C373—N325—C377	117.9 (11)	N335^iii—Zn51—C401^iii	30.9 (7)
C373—N325—Zn47	128.2 (9)	N335^iii—Zn51—I501	127 (2)
C349—C345—C343	123.7 (8)	N335^iii—Zn51—I17	87.0 (15)
C349—C345—C346	118.6 (9)	N301—Zn51—C401^iii	112.0 (17)
C346—C345—C343	117.7 (10)	N301—Zn51—I501	127.2 (18)
C328—C327—C325	121.0 (7)	N301—Zn51—I17	76.2 (14)
C328—C327—C331	118.2 (7)	C401^iii—Zn51—I17	116.4 (16)
C331—C327—C325	120.7 (7)	I501—Zn51—I17	126.4 (17)
N320—C362—C370	118.0 (7)	N324—Zn47—I413	115.2 (6)
N322—C362—N320	125.1 (7)	N324—Zn47—I414	101.9 (6)
N322—C362—C370	116.7 (7)	N325—Zn47—N324	102.5 (6)
C317—C316—C308	121.9 (7)	N325—Zn47—I413	114.8 (7)
C317—C316—C315	116.9 (8)	N325—Zn47—I414	98.9 (6)
C315—C316—C308	121.2 (8)	I413—Zn47—I414	120.9 (6)
C316—C317—H317	119.5	N323—Zn56—N317^ii	114 (4)
C316—C317—C318	120.9 (8)	N323—Zn56—C366	25.8 (14)
C318—C317—H317	119.5	N323—Zn56—I511	118 (3)
C356—C357—C360	121.6 (7)	N323—Zn56—I512	107 (3)
C356—C357—C358	117.9 (7)	N317^ii—Zn56—C366	88 (3)
C358—C357—C360	120.5 (7)	N317^ii—Zn56—I511	104 (3)
C340—C339—C342	121.1 (8)	N317^ii—Zn56—I512	96 (2)
C340—C339—C338	117.6 (10)	I511—Zn56—C366	130 (2)
C338—C339—C342	121.3 (8)	I512—Zn56—C366	111 (2)
C404—N336—Zn39	124.5 (7)	I512—Zn56—I511	115 (3)
C404—N336—Zn49	117.6 (7)	N335^iii—Zn61—N301	77 (2)
C404—N336—Zn59	109.1 (19)	N335^iii—Zn61—C401^iii	30.0 (9)
C408—N336—Zn39	117.1 (8)	N335^iii—Zn61—I602	72 (2)
C408—N336—C404	117.2 (8)	N301—Zn61—I602	70.5 (19)
C408—N336—Zn49	124.6 (7)	C401^iii—Zn61—N301	98 (2)
C408—N336—Zn59	127 (2)	C401^iii—Zn61—I602	99 (2)
N316—C344—C352	116.3 (8)	I601—Zn61—N301	137 (3)
N314—C344—N316	125.8 (8)	I601—Zn61—I602	133 (3)
N314—C344—C352	117.8 (7)	O3A—C15A—H15A	109.5
N310—C325—N309	124.4 (6)	O3A—C15A—H15B	109.5
N310—C325—C327	118.4 (6)	O3A—C15A—H15C	109.5
N309—C325—C327	117.2 (6)	H15A—C15A—H15B	109.5
N304—C308—C316	116.0 (8)	H15A—C15A—H15C	109.5
N302—C308—N304	125.5 (7)	H15B—C15A—H15C	109.5
N302—C308—C316	118.5 (7)	C3B—C4B—C5B	121 (2)
N304—C307—C309	117.0 (8)	C3B—C4B—C7B	115 (3)
N303—C307—N304	125.2 (8)	C5B—C4B—C7B	123 (2)
N303—C307—C309	117.7 (7)	C4B—C3B—H3B	120.4
C305—N301—Zn31	126.5 (9)	C4B—C3B—C2B	119 (2)
C305—N301—Zn41	118.9 (9)	C2B—C3B—H3B	120.4
C305—N301—Zn51	100.3 (14)	C4B—C5B—C6B	120 (2)
C305—N301—Zn61	87.1 (17)	C4B—C5B—C13B	112 (3)
C301—N301—Zn31	115.7 (10)	C6B—C5B—C13B	128 (3)
C301—N301—C305	117.6 (11)	C8B—O2B—C14B	120 (4)
C301—N301—Zn41	123.4 (9)	C5B—C6B—H6B	121.0
C301—N301—Zn51	137.7 (14)	C1B—C6B—C5B	118 (2)
C301—N301—Zn61	144.6 (17)	C1B—C6B—H6B	121.0
C371—C370—C362	117.9 (7)	C3B—C2B—H2B	120.6
C369—C370—C362	124.1 (8)	C3B—C2B—C1B	119 (2)
C369—C370—C371	118.0 (8)	C1B—C2B—H2B	120.6
N311—C329—H329	118.4	C12B—C7B—C4B	117 (2)
N311—C329—C328	123.1 (8)	C12B—C7B—C8B	120.0
C328—C329—H329	118.4	C8B—C7B—C4B	123 (2)
C405—C406—C398	122.7 (8)	C11B—C12B—C7B	120.0
C405—C406—C407	118.0 (8)	O3B—C12B—C7B	115 (3)
C407—C406—C398	119.2 (8)	O3B—C12B—C11B	125 (3)
C334—C333—H333	120.8	C12B—C11B—H11B	120.0
C332—C333—C334	118.4 (7)	C12B—C11B—C10B	120.0
C332—C333—H333	120.8	C10B—C11B—H11B	120.0
C321—C320—H320	120.4	C11B—C10B—H10B	120.0
C321—C320—C319	119.3 (7)	C9B—C10B—C11B	120.0
C319—C320—H320	120.4	C9B—C10B—H10B	120.0
N321—C361—C363	118.1 (7)	C10B—C9B—H9B	120.0
N322—C361—N321	124.7 (7)	C10B—C9B—C8B	120.0
N322—C361—C363	117.1 (7)	C8B—C9B—H9B	120.0
N315—C342—C339	117.8 (8)	O2B—C8B—C7B	114 (3)
N314—C342—N315	125.6 (9)	O2B—C8B—C9B	126 (3)
N314—C342—C339	116.7 (7)	C9B—C8B—C7B	120.0
C352—C351—H351	120.6	C6B—C1B—C2B	123 (2)
C350—C351—C352	118.8 (10)	C6B—C1B—H1B	118.7
C350—C351—H351	120.6	C2B—C1B—H1B	118.7
N306—C318—C317	121.9 (9)	C5B—C13B—H13C	109.7
N306—C318—H318	119.0	C5B—C13B—H13D	109.7
C317—C318—H318	119.0	H13C—C13B—H13D	108.2
N312—C332—C333	123.1 (7)	O1B—C13B—C5B	110 (2)
N312—C332—H332	118.4	O1B—C13B—H13C	109.7
C333—C332—H332	118.4	O1B—C13B—H13D	109.7
C13A—O1A—H1AA	109.5	C12B—O3B—C15B	119 (3)
N320—C360—N321	125.8 (7)	C13B—O1B—H1BA	109.5
N320—C360—C357	118.8 (7)	O2B—C14B—H14D	109.5
N321—C360—C357	115.4 (7)	O2B—C14B—H14E	109.5
C364—C363—C361	123.4 (7)	O2B—C14B—H14F	109.5
C364—C363—C367	118.4 (8)	H14D—C14B—H14E	109.5
C367—C363—C361	118.2 (8)	H14D—C14B—H14F	109.5
N318—C350—C351	123.8 (9)	H14E—C14B—H14F	109.5
N318—C350—H350	118.1	O3B—C15B—H15D	109.5
C351—C350—H350	118.1	O3B—C15B—H15E	109.5
C321—C322—H322	120.4	O3B—C15B—H15F	109.5
C323—C322—C321	119.2 (7)	H15D—C15B—H15E	109.5
C323—C322—H322	120.4	H15D—C15B—H15F	109.5
C392—C393—C396	121.1 (8)	H15E—C15B—H15F	109.5
C394—C393—C396	122.2 (8)	H2C—C809—H2D	108.1
C394—C393—C392	116.6 (9)	C810—C809—H2C	109.6
N333—C397—N334	125.9 (7)	C810—C809—H2D	109.6
N333—C397—C399	117.9 (7)	C810—C809—C808	110.2 (18)
N334—C397—C399	116.1 (8)	C808—C809—H2C	109.6
N302—C306—N303	123.3 (9)	C808—C809—H2D	109.6
N302—C306—C303	119.6 (8)	C809—C810—H3C	109.5
N303—C306—C303	117.1 (8)	C809—C810—H3D	109.5
C403—C399—C397	120.0 (8)	C809—C810—C811	110.6 (16)
C400—C399—C397	122.9 (9)	H3C—C810—H3D	108.1
C400—C399—C403	117.1 (9)	C811—C810—H3C	109.5
N332—C398—C406	117.0 (7)	C811—C810—H3D	109.5
N334—C398—N332	125.6 (7)	C810—C811—H7A	109.7
N334—C398—C406	117.5 (7)	C810—C811—H7B	109.7
C313—C309—C307	122.6 (8)	C810—C811—C812	109.7 (16)
C313—C309—C310	117.0 (9)	H7A—C811—H7B	108.2
C310—C309—C307	120.2 (10)	C812—C811—H7A	109.7
C327—C328—C329	119.0 (7)	C812—C811—H7B	109.7
C327—C328—H328	120.5	C811—C812—H8A	109.7
C329—C328—H328	120.5	C811—C812—H8B	109.7
N319—C355—H355	118.9	H8A—C812—H8B	108.2
C356—C355—N319	122.1 (8)	C807—C812—C811	110.0 (17)
C356—C355—H355	118.9	C807—C812—H8A	109.7
N319—C359—H359	117.8	C807—C812—H8B	109.7
N319—C359—C358	124.3 (8)	C812—C807—H9C	109.5
C358—C359—H359	117.8	C812—C807—H9D	109.5
N328—C380—N326	124.8 (9)	C812—C807—C808	110.6 (18)
N328—C380—C388	117.4 (10)	H9C—C807—H9D	108.1
N326—C380—C388	117.6 (8)	C808—C807—H9C	109.5
N307—C319—C320	121.2 (8)	C808—C807—H9D	109.5
N307—C319—H319	119.4	C809—C808—C807	110.3 (17)
C320—C319—H319	119.4	C809—C808—H10C	109.6
N332—C396—C393	115.1 (7)	C809—C808—H10D	109.6
N333—C396—N332	125.2 (8)	C807—C808—H10C	109.6
N333—C396—C393	119.8 (8)	C807—C808—H10D	109.6
N312—C336—H336	118.7	H10C—C808—H10D	108.1
N312—C336—C335	122.6 (8)	H11C—C829—H11D	108.2
C335—C336—H336	118.7	C828—C829—H11C	109.7
C363—C364—H364	120.7	C828—C829—H11D	109.7
C363—C364—C365	118.7 (7)	C828—C829—C830	109.9 (17)
C365—C364—H364	120.7	C830—C829—H11C	109.7
N327—C379—N328	124.7 (9)	C830—C829—H11D	109.7
N327—C379—C381	117.8 (10)	C829—C828—H15G	109.6
N328—C379—C381	117.4 (11)	C829—C828—H15H	109.6
C406—C405—H405	120.2	H15G—C828—H15H	108.1
C406—C405—C404	119.7 (8)	C827—C828—C829	110.2 (16)
C404—C405—H405	120.2	C827—C828—H15G	109.6
N307—C323—C322	123.0 (7)	C827—C828—H15H	109.6
N307—C323—H323	118.5	C828—C827—H17A	109.2
C322—C323—H323	118.5	C828—C827—H17B	109.2
N317—C348—H348	119.1	C828—C827—C826	112.2 (16)
N317—C348—C349	121.8 (11)	H17A—C827—H17B	107.9
C349—C348—H348	119.1	C826—C827—H17A	109.2
C357—C356—H356	120.1	C826—C827—H17B	109.2
C355—C356—C357	119.9 (8)	C827—C826—H19A	109.3
C355—C356—H356	120.1	C827—C826—H19B	109.3
C334—C335—H335	119.8	C827—C826—C825	111.8 (16)
C336—C335—C334	120.4 (8)	H19A—C826—H19B	107.9
C336—C335—H335	119.8	C825—C826—H19A	109.3
C370—C371—H371	120.4	C825—C826—H19B	109.3
C372—C371—C370	119.2 (9)	C826—C825—H13E	109.8
C372—C371—H371	120.4	C826—C825—H13F	109.8
N305—C312—H312	119.4	C826—C825—C830	109.5 (16)
N305—C312—C313	121.3 (10)	H13E—C825—H13F	108.2
C313—C312—H312	119.4	C830—C825—H13E	109.8
C345—C349—C348	120.5 (9)	C830—C825—H13F	109.8
C345—C349—H349	119.7	C829—C830—H22A	109.5
C348—C349—H349	119.7	C829—C830—H22B	109.5
C389—C388—C380	122.9 (9)	C825—C830—C829	110.9 (16)
C389—C388—C387	116.2 (10)	C825—C830—H22A	109.5
C387—C388—C380	120.8 (11)	C825—C830—H22B	109.5
C352—C353—H353	120.3	H22A—C830—H22B	108.1
C352—C353—C354	119.4 (9)	H4A—C813—H4B	108.2
C354—C353—H353	120.3	C818—C813—H4A	109.7
C385—C381—C379	121.3 (11)	C818—C813—H4B	109.7
C385—C381—C382	118.5 (11)	C814—C813—H4A	109.7
C382—C381—C379	120.1 (13)	C814—C813—H4B	109.7
Zn39^viii—N329—Zn59^viii	37.4 (10)	C814—C813—C818	110 (2)
C383—N329—Zn39^viii	124.4 (11)	C813—C818—H5A	109.8
C383—N329—Zn49^viii	105.0 (11)	C813—C818—H5B	109.8
C383—N329—Zn59^viii	87.0 (13)	C813—C818—C817	109.3 (19)
C384—N329—Zn39^viii	116.3 (12)	H5A—C818—H5B	108.3
C384—N329—C383	118.7 (12)	C817—C818—H5A	109.8
C384—N329—Zn49^viii	135.8 (13)	C817—C818—H5B	109.8
C384—N329—Zn59^viii	153.4 (17)	C818—C817—H6C	110.0
N327—C378—C375	117.1 (9)	C818—C817—H6D	110.0
N326—C378—N327	125.7 (11)	C818—C817—C816	108.5 (19)
N326—C378—C375	117.2 (9)	H6C—C817—H6D	108.4
C357—C358—H358	120.8	C816—C817—H6C	110.0
C359—C358—C357	118.4 (8)	C816—C817—H6D	110.0
C359—C358—H358	120.8	C817—C816—H12A	109.8
C393—C392—H392	120.5	C817—C816—H12B	109.8
C391—C392—C393	119.1 (9)	C817—C816—C815	109.2 (19)
C391—C392—H392	120.5	H12A—C816—H12B	108.3
N318—C354—C353	123.1 (10)	C815—C816—H12A	109.8
N318—C354—H354	118.4	C815—C816—H12B	109.8
C353—C354—H354	118.4	C816—C815—H14G	109.8
N324—C372—C371	122.1 (9)	C816—C815—H14H	109.8
N324—C372—H372	118.9	H14G—C815—H14H	108.2
C371—C372—H372	118.9	C814—C815—C816	109.4 (19)
C376—C375—C378	121.4 (10)	C814—C815—H14G	109.8
C376—C375—C374	116.7 (12)	C814—C815—H14H	109.8
C374—C375—C378	121.8 (10)	C813—C814—C815	110 (2)
C309—C313—C312	121.3 (8)	C813—C814—H16A	109.7
C309—C313—H313	119.3	C813—C814—H16B	109.7
C312—C313—H313	119.3	C815—C814—H16A	109.7
C316—C315—H315	120.1	C815—C814—H16B	109.7
C314—C315—C316	119.8 (10)	H16A—C814—H16B	108.2
C314—C315—H315	120.1	H18A—C819—H18B	107.8
C304—C303—C306	122.9 (10)	C824—C819—H18A	109.0
C304—C303—C302	115.1 (11)	C824—C819—H18B	109.0
C302—C303—C306	122.0 (9)	C824—C819—C820	113 (2)
N306—C314—C315	122.9 (9)	C820—C819—H18A	109.0
N306—C314—H314	118.5	C820—C819—H18B	109.0
C315—C314—H314	118.5	C819—C824—H1CA	109.0
N323—C365—C364	123.3 (8)	C819—C824—H1CB	109.0
N323—C365—H365	118.4	C819—C824—C823	113.1 (19)
C364—C365—H365	118.4	H1CA—C824—H1CB	107.8
N331—C395—H395	118.8	C823—C824—H1CA	109.0
N331—C395—C394	122.4 (9)	C823—C824—H1CB	109.0
C394—C395—H395	118.8	C824—C823—H1DA	109.2
N324—C368—H368	118.7	C824—C823—H1DB	109.2
N324—C368—C369	122.5 (8)	C824—C823—C822	112.1 (19)
C369—C368—H368	118.7	H1DA—C823—H1DB	107.9
N336—C404—C405	122.4 (9)	C822—C823—H1DA	109.2
N336—C404—H404	118.8	C822—C823—H1DB	109.2
C405—C404—H404	118.8	C823—C822—H1EA	109.4
C327—C331—H331	120.6	C823—C822—H1EB	109.4
C330—C331—C327	118.7 (8)	H1EA—C822—H1EB	108.0
C330—C331—H331	120.6	C821—C822—C823	111.0 (19)
C393—C394—C395	121.4 (9)	C821—C822—H1EA	109.4
C393—C394—H394	119.3	C821—C822—H1EB	109.4
C395—C394—H394	119.3	C822—C821—H1FA	109.5
C339—C340—H340	120.5	C822—C821—H1FB	109.5
C339—C340—C341	118.9 (9)	C822—C821—C820	110.8 (19)
C341—C340—H340	120.5	H1FA—C821—H1FB	108.1
C370—C369—C368	119.8 (8)	C820—C821—H1FA	109.5
C370—C369—H369	120.1	C820—C821—H1FB	109.5
C368—C369—H369	120.1	C819—C820—C821	112.8 (19)
N313—C337—H337	118.5	C819—C820—H1GA	109.0
N313—C337—C338	123.0 (9)	C819—C820—H1GB	109.0
C338—C337—H337	118.5	C821—C820—H1GA	109.0
C8A—C7A—C4A	121.3 (9)	C821—C820—H1GB	109.0
C8A—C7A—C12A	118.2 (9)	H1GA—C820—H1GB	107.8
C12A—C7A—C4A	120.5 (8)	H1HA—C804—H1HB	108.2
N311—C330—C331	123.4 (8)	C803—C804—H1HA	109.8
N311—C330—H330	118.3	C803—C804—H1HB	109.8
C331—C330—H330	118.3	C805—C804—H1HA	109.8
C345—C346—H346	121.9	C805—C804—H1HB	109.8
C345—C346—C347	116.2 (12)	C805—C804—C803	110 (2)
C347—C346—H346	121.9	C804—C803—H1IA	109.6
N335—C401—H401	118.3	C804—C803—H1IB	109.6
N335—C401—C400	123.4 (10)	C804—C803—C802	110.1 (17)
N335—C401—Zn51^vii	56.2 (11)	H1IA—C803—H1IB	108.2
N335—C401—Zn61^vii	73.7 (18)	C802—C803—H1IA	109.6
C400—C401—H401	118.3	C802—C803—H1IB	109.6
C400—C401—Zn51^vii	174.3 (13)	C803—C802—H1JA	109.7
C400—C401—Zn61^vii	162.2 (19)	C803—C802—H1JB	109.7
Zn51^vii—C401—H401	62.4	H1JA—C802—H1JB	108.2
Zn51^vii—C401—Zn61^vii	17.6 (14)	C801—C802—C803	110.0 (18)
Zn61^vii—C401—H401	44.9	C801—C802—H1JA	109.7
C339—C338—H338	120.1	C801—C802—H1JB	109.7
C337—C338—C339	119.8 (9)	C802—C801—H1KA	109.6
C337—C338—H338	120.1	C802—C801—H1KB	109.6
C381—C385—H385	120.3	H1KA—C801—H1KB	108.2
C381—C385—C384	119.5 (14)	C806—C801—C802	110.1 (17)
C384—C385—H385	120.3	C806—C801—H1KA	109.6
N323—C366—H366	117.5	C806—C801—H1KB	109.6
N323—C366—C367	125.0 (9)	C801—C806—H1LA	109.0
N323—C366—Zn56	33.5 (18)	C801—C806—H1LB	109.0
C367—C366—H366	117.5	H1LA—C806—H1LB	107.8
C367—C366—Zn56	157.1 (17)	C805—C806—C801	113.0 (18)
Zn56—C366—H366	84.6	C805—C806—H1LA	109.0
N313—C341—C340	123.1 (9)	C805—C806—H1LB	109.0
N313—C341—H341	118.5	C804—C805—H1MA	108.7
C340—C341—H341	118.5	C804—C805—H1MB	108.7
C399—C403—H403	119.5	C806—C805—C804	114.4 (18)
C399—C403—C402	121.0 (10)	C806—C805—H1MA	108.7
C402—C403—H403	119.5	C806—C805—H1MB	108.7
N330—C390—H390	118.7	H1MA—C805—H1MB	107.6
Zn33—N306—C318—C317	−171.6 (6)	C353—C352—C344—N316	−3.1 (11)
Zn33—N306—C314—C315	173.3 (8)	C353—C352—C344—N314	174.3 (8)
Zn33—N307—C319—C320	175.9 (8)	C353—C352—C351—C350	−1.0 (12)
Zn33—N307—C323—C322	−177.7 (8)	C381—C385—C384—N329	0.7 (18)
Zn35—N318—C350—C351	−172.2 (6)	N329—C383—C382—C381	0 (2)
Zn35—N318—C354—C353	173.5 (8)	C378—N327—C379—N328	1.0 (14)
Zn35—N319—C355—C356	−174.4 (8)	C378—N327—C379—C381	177.3 (9)
Zn35—N319—C359—C358	174.4 (9)	C378—N326—C380—N328	−1.4 (15)
Zn44—N312—C332—C333	178.9 (8)	C378—N326—C380—C388	−177.0 (9)
Zn44—N312—C336—C335	−178.6 (9)	C378—C375—C376—C377	178.4 (14)
Zn44—N313—C337—C338	−175.7 (9)	C378—C375—C374—C373	−177.9 (14)
Zn44—N313—C341—C340	178.2 (9)	C358—C357—C360—N320	−1.7 (14)
Zn32^v—N311—C329—C328	−175.5 (8)	C358—C357—C360—N321	178.1 (9)
Zn32^v—N311—C330—C331	176.1 (10)	C358—C357—C356—C355	−1.1 (16)
Zn32—N305—C312—C313	−176.5 (8)	C392—C393—C396—N332	178.6 (10)
Zn32—N305—C311—C310	179.2 (13)	C392—C393—C396—N333	−2.7 (15)
Zn36—N323—C365—C364	168.7 (9)	C392—C393—C394—C395	2.3 (17)
Zn36—N323—C366—C367	−171.9 (13)	C354—N318—C350—C351	4.7 (13)
Zn36^vi—N317—C348—C349	170.6 (6)	C372—N324—C368—C369	−1.2 (16)
Zn36^vi—N317—C347—C346	−172.1 (11)	C375—C376—C377—N325	0 (3)
Zn38—N331—C395—C394	−177.2 (9)	C313—C309—C310—C311	−1 (2)
Zn38—N331—C391—C392	178.3 (10)	C315—C316—C317—C318	−1.3 (12)
Zn38—N330—C390—C389	−178.9 (9)	C315—C316—C308—N304	164.4 (8)
Zn38—N330—C386—C387	177.5 (17)	C315—C316—C308—N302	−16.4 (11)
Zn37—N324—C372—C371	−179.0 (9)	C303—C304—C305—N301	3 (3)
Zn37—N324—C368—C369	179.7 (8)	C314—N306—C318—C317	1.0 (12)
Zn37—N325—C377—C376	−173.9 (13)	C365—N323—C366—C367	−1 (2)
Zn37—N325—C373—C374	174.7 (13)	C365—N323—C366—Zn56	−169 (2)
Zn31^vii—N335—C401—C400	−178.4 (9)	C365—N323—Zn56—N317^ii	167.4 (11)
Zn31^vii—N335—C402—C403	−180 (100)	C365—N323—Zn56—C366	169 (2)
Zn31—N301—C305—C304	172.4 (14)	C365—N323—Zn56—I511	44 (4)
Zn31—N301—C301—C302	−175.1 (15)	C365—N323—Zn56—I512	−87 (2)
Zn39—N336—C404—C405	164.0 (9)	C395—N331—C391—C392	0.4 (19)
Zn39—N336—C408—C407	−166.3 (15)	C368—N324—C372—C371	1.9 (17)
Zn39^viii—N329—C383—C382	−171.7 (11)	C404—N336—C408—C407	2 (3)
Zn39^viii—N329—C384—C385	172.0 (9)	C331—C327—C325—N310	−7.6 (15)
N308—C326—C334—C333	−13.7 (13)	C331—C327—C325—N309	173.0 (10)
N308—C326—C334—C335	164.3 (9)	C331—C327—C328—C329	0.7 (15)
N308—C324—C321—C320	−174.7 (9)	C394—C393—C396—N332	−0.5 (15)
N308—C324—C321—C322	4.6 (13)	C394—C393—C396—N333	178.2 (10)
N316—C343—C345—C349	−1.5 (11)	C394—C393—C392—C391	−1.3 (18)
N316—C343—C345—C346	178.7 (9)	C340—C339—C342—N315	158.8 (9)
N310—C326—C334—C333	171.0 (8)	C340—C339—C342—N314	−21.0 (12)
N310—C326—C334—C335	−11.0 (13)	C340—C339—C338—C337	−0.4 (16)
N309—C324—C321—C320	2.1 (13)	C369—C370—C371—C372	0.2 (16)
N309—C324—C321—C322	−178.5 (8)	C337—N313—C341—C340	−1.9 (16)
N304—C307—C309—C313	−23.6 (12)	C7A—C8A—C9A—C10A	−4 (2)
N304—C307—C309—C310	151.4 (11)	C7A—C4A—C5A—C6A	178.1 (7)
N315—C343—C345—C349	−178.5 (8)	C7A—C4A—C5A—C13A	−0.8 (10)
N315—C343—C345—C346	1.7 (12)	C7A—C12A—C11A—C10A	0 (2)
N320—C362—C370—C371	173.2 (9)	C330—N311—C329—C328	1.0 (16)
N320—C362—C370—C369	−8.5 (15)	C346—C345—C349—C348	3.5 (13)
N312—C336—C335—C334	−0.8 (18)	C401—N335—C402—C403	2.7 (18)
N311—C329—C328—C327	−1.2 (16)	C338—C339—C342—N315	−23.1 (12)
N313—C337—C338—C339	−3.3 (17)	C338—C339—C342—N314	157.1 (8)
N321—C361—C363—C364	−10.2 (16)	C338—C339—C340—C341	2.7 (16)
N321—C361—C363—C367	167.3 (11)	C385—C381—C382—C383	1 (2)
N324—C368—C369—C370	0.1 (17)	C366—N323—C365—C364	−1.8 (18)
N305—C312—C313—C309	−0.7 (16)	C366—N323—Zn56—N317^ii	−1 (3)
N305—C311—C310—C309	−3 (2)	C366—N323—Zn56—I511	−124 (3)
N322—C362—C370—C371	−10.4 (13)	C366—N323—Zn56—I512	104 (3)
N322—C362—C370—C369	167.9 (10)	C341—N313—C337—C338	4.4 (16)
N322—C361—C363—C364	172.0 (10)	C403—C399—C400—C401	2.3 (17)
N322—C361—C363—C367	−10.5 (16)	C390—N330—C386—C387	−4 (3)
N319—C355—C356—C357	−1.9 (17)	C389—C388—C387—C386	1 (3)
N319—C359—C358—C357	1.7 (18)	C400—C399—C403—C402	−0.7 (18)
N333—C397—C399—C403	177.7 (10)	C402—N335—C401—C400	−1.0 (18)
N333—C397—C399—C400	−4.3 (15)	C402—N335—C401—Zn51^vii	172.2 (15)
N302—C306—C303—C304	16.8 (16)	C402—N335—C401—Zn61^vii	173.6 (18)
N302—C306—C303—C302	−163.2 (12)	C367—C363—C364—C365	2.3 (17)
N323—C366—C367—C363	5 (3)	C407—C406—C398—N332	176.6 (11)
N317—C348—C349—C345	−1.5 (13)	C407—C406—C398—N334	−1.7 (16)
N334—C397—C399—C403	−6.1 (14)	C407—C406—C405—C404	−1.7 (17)
N334—C397—C399—C400	171.9 (10)	C391—N331—C395—C394	0.6 (17)
N303—C307—C309—C313	157.0 (9)	C8A—C7A—C4A—C3A	−72.5 (12)
N303—C307—C309—C310	−28.0 (14)	C8A—C7A—C4A—C5A	109.4 (10)
N303—C306—C303—C304	−163.5 (12)	C8A—C7A—C12A—O3A	179.7 (11)
N303—C306—C303—C302	16.6 (16)	C8A—C7A—C12A—C11A	0.1 (19)
N327—C379—C381—C385	−164.1 (10)	C8A—C9A—C10A—C11A	4 (2)
N327—C379—C381—C382	18.4 (15)	C347—N317—C348—C349	0.6 (14)
N327—C378—C375—C376	−16.0 (18)	C1A—C2A—C3A—C4A	0.0
N327—C378—C375—C374	164.1 (12)	C2A—C1A—C6A—C5A	0.0
N328—C380—C388—C389	15.5 (16)	C2A—C3A—C4A—C7A	−178.2 (7)
N328—C380—C388—C387	−160.3 (14)	C2A—C3A—C4A—C5A	0.0
N328—C379—C381—C385	12.5 (14)	C3A—C4A—C5A—C6A	0.0
N328—C379—C381—C382	−165.1 (11)	C3A—C4A—C5A—C13A	−178.9 (10)
C352—C351—C350—N318	−2.6 (12)	C4A—C7A—C8A—O2A	−2.2 (16)
C352—C353—C354—N318	−0.2 (16)	C4A—C7A—C8A—C9A	179.5 (11)
N335—C401—C400—C399	−1.6 (19)	C4A—C7A—C12A—O3A	2.0 (17)
N326—C380—C388—C389	−168.5 (11)	C4A—C7A—C12A—C11A	−177.6 (11)
N326—C380—C388—C387	15.7 (19)	C4A—C5A—C6A—C1A	0.0
N326—C378—C375—C376	164.6 (12)	C4A—C5A—C13A—O1A	−160.1 (9)
N326—C378—C375—C374	−15.2 (18)	C6A—C1A—C2A—C3A	0.0
C326—N308—C324—N309	−0.1 (12)	C6A—C5A—C13A—O1A	21.0 (16)
C326—N308—C324—C321	176.4 (7)	C12A—C7A—C8A—O2A	−179.8 (11)
C326—N310—C325—N309	−1.3 (13)	C12A—C7A—C8A—C9A	1.8 (19)
C326—N310—C325—C327	179.4 (8)	C12A—C7A—C4A—C3A	105.1 (11)
C326—C334—C333—C332	176.9 (8)	C12A—C7A—C4A—C5A	−73.0 (12)
C326—C334—C335—C336	−176.6 (10)	C12A—C11A—C10A—C9A	−3 (2)
N331—C395—C394—C393	−2.0 (19)	C304—C303—C302—C301	0 (2)
O2A—C8A—C9A—C10A	177.7 (13)	C383—N329—C384—C385	0.5 (19)
C324—N308—C326—N310	2.4 (12)	C376—C375—C374—C373	2 (2)
C324—N308—C326—C334	−172.5 (7)	C305—N301—C301—C302	−1 (3)
C324—N309—C325—N310	3.3 (13)	C377—N325—C373—C374	−1 (2)
C324—N309—C325—C327	−177.4 (8)	C373—N325—C377—C376	1 (2)
C324—C321—C320—C319	177.2 (9)	C311—N305—C312—C313	−3.4 (16)
C324—C321—C322—C323	−178.9 (9)	C384—N329—C383—C382	−1 (2)
C343—N316—C344—N314	0.1 (10)	C384—N329—C383—Zn59^viii	173 (2)
C343—N316—C344—C352	177.3 (6)	C408—N336—C404—C405	−3 (2)
C343—N315—C342—N314	−1.2 (11)	C310—C309—C313—C312	2.7 (16)
C343—N315—C342—C339	179.0 (7)	C382—C381—C385—C384	−1.4 (17)
C343—C345—C349—C348	−176.2 (8)	C301—N301—C305—C304	−1 (3)
C343—C345—C346—C347	175.2 (10)	C374—C375—C376—C377	−2 (2)
C321—C320—C319—N307	2.4 (17)	C302—C303—C304—C305	−2 (2)
C321—C322—C323—N307	1.2 (16)	C14A—O2A—C8A—C7A	−174.5 (11)
O3A—C12A—C11A—C10A	−179.3 (13)	C14A—O2A—C8A—C9A	3.8 (18)
N330—C390—C389—C388	0 (2)	C13A—C5A—C6A—C1A	178.9 (10)
C334—C333—C332—N312	0.0 (15)	C387—C388—C389—C390	−2 (2)
N325—C373—C374—C375	−1 (3)	C386—N330—C390—C389	3 (2)
C345—C346—C347—N317	4 (2)	Zn43—N306—C318—C317	−172.7 (6)
C327—C331—C330—N311	0 (2)	Zn43—N306—C314—C315	174.0 (8)
C362—N320—C360—N321	−4.6 (14)	Zn43—N307—C319—C320	173.4 (9)
C362—N320—C360—C357	175.2 (8)	Zn43—N307—C323—C322	−175.1 (9)
C362—N322—C361—N321	−2.2 (14)	Zn42^v—N311—C329—C328	−171.3 (8)
C362—N322—C361—C363	175.5 (9)	Zn42^v—N311—C330—C331	172.6 (11)
C362—C370—C371—C372	178.6 (10)	Zn42—N305—C312—C313	−178.3 (10)
C362—C370—C369—C368	−177.8 (10)	Zn42—N305—C311—C310	180.0 (14)
C316—C317—C318—N306	−0.4 (12)	Zn45—N318—C350—C351	−170.2 (7)
C316—C315—C314—N306	−1.9 (15)	Zn45—N318—C354—C353	172.1 (9)
C317—C316—C308—N304	−12.9 (10)	Zn45—N319—C355—C356	−168.6 (9)
C317—C316—C308—N302	166.4 (7)	Zn45—N319—C359—C358	169.2 (10)
C317—C316—C315—C314	2.4 (13)	Zn41^vii—N335—C401—C400	−178.1 (10)
C339—C340—C341—N313	−1.7 (18)	Zn41^vii—N335—C402—C403	179.7 (10)
C344—N316—C343—N315	1.1 (10)	Zn41—N301—C305—C304	−179.3 (15)
C344—N316—C343—C345	−175.7 (6)	Zn41—N301—C301—C302	177.2 (14)
C344—N314—C342—N315	2.2 (11)	Zn48—N331—C395—C394	−174.0 (10)
C344—N314—C342—C339	−178.0 (6)	Zn48—N331—C391—C392	175.5 (12)
C344—C352—C351—C350	178.5 (7)	Zn48—N330—C390—C389	178.2 (11)
C344—C352—C353—C354	−177.2 (8)	Zn48—N330—C386—C387	−179.5 (17)
C325—N310—C326—N308	−1.8 (13)	Zn49—N336—C404—C405	−174.4 (9)
C325—N310—C326—C334	173.1 (8)	Zn49—N336—C408—C407	172.5 (15)
C325—N309—C324—N308	−2.5 (13)	Zn49^viii—N329—C383—C382	−173.9 (13)
C325—N309—C324—C321	−179.0 (8)	Zn49^viii—N329—C384—C385	170.8 (9)
C325—C327—C328—C329	−178.0 (9)	Zn46—N323—C365—C364	179.7 (10)
C325—C327—C331—C330	178.6 (11)	Zn46—N323—C366—C367	177.4 (15)
C308—N304—C307—N303	3.9 (11)	Zn46^vi—N317—C348—C349	169.4 (8)
C308—N304—C307—C309	−175.5 (7)	Zn46^vi—N317—C347—C346	−172.5 (12)
C308—N302—C306—N303	1.6 (12)	Zn34—N312—C332—C333	−179.5 (7)
C308—N302—C306—C303	−178.6 (8)	Zn34—N312—C336—C335	180 (100)
C308—C316—C317—C318	176.1 (7)	Zn34—N313—C337—C338	−176.4 (9)
C308—C316—C315—C314	−175.0 (8)	Zn34—N313—C341—C340	178.9 (9)
C307—N304—C308—N302	−4.3 (11)	Zn52^v—N311—C329—C328	170.9 (11)
C307—N304—C308—C316	174.9 (6)	Zn52^v—N311—C330—C331	−167.3 (13)
C307—N303—C306—N302	−2.0 (13)	Zn52—N305—C312—C313	177.2 (17)
C307—N303—C306—C303	178.2 (8)	Zn52—N305—C311—C310	−174.9 (17)
C307—C309—C313—C312	177.8 (9)	Zn59—N336—C404—C405	−156.5 (15)
C307—C309—C310—C311	−176.0 (12)	Zn59—N336—C408—C407	149.7 (17)
N301—C301—C302—C303	1 (3)	Zn59^viii—N329—C383—C382	−174 (2)
C370—C371—C372—N324	−1.4 (18)	Zn59^viii—N329—C384—C385	164 (4)
C329—N311—C330—C331	−0.3 (19)	Zn53—N306—C318—C317	−173 (3)
C406—C405—C404—N336	3.1 (18)	Zn53—N306—C314—C315	173 (3)
C406—C407—C408—N336	0 (3)	Zn53—N307—C319—C320	158 (3)
C333—C334—C335—C336	1.5 (16)	Zn53—N307—C323—C322	−161 (3)
C320—C321—C322—C323	0.4 (15)	Zn51^vii—N335—C401—C400	−173.2 (15)
C361—N321—C360—N320	5.8 (14)	Zn51^vii—N335—C402—C403	168 (2)
C361—N321—C360—C357	−173.9 (8)	Zn51—N301—C305—C304	−162 (2)
C361—N322—C362—N320	3.7 (14)	Zn51—N301—C301—C302	150 (2)
C361—N322—C362—C370	−172.5 (8)	Zn47—N324—C372—C371	178.1 (10)
C361—C363—C364—C365	179.8 (10)	Zn47—N324—C368—C369	−177.9 (9)
C361—C363—C367—C366	177.4 (13)	Zn47—N325—C377—C376	179.1 (15)
C342—N315—C343—N316	−0.6 (11)	Zn47—N325—C373—C374	−178.1 (13)
C342—N315—C343—C345	176.2 (6)	Zn56—N323—C365—C364	−171.1 (19)
C342—N314—C344—N316	−1.6 (10)	Zn56—N323—C366—C367	168 (2)
C342—N314—C344—C352	−178.8 (6)	Zn56^vi—N317—C348—C349	151 (3)
C342—C339—C340—C341	−179.1 (9)	Zn56^vi—N317—C347—C346	−160 (2)
C342—C339—C338—C337	−178.6 (9)	Zn56—C366—C367—C363	22 (5)
C351—C352—C344—N316	177.3 (7)	Zn61^vii—N335—C401—C400	−174.6 (19)
C351—C352—C344—N314	−5.2 (10)	Zn61^vii—N335—C402—C403	160 (6)
C351—C352—C353—C354	2.3 (13)	Zn61—N301—C305—C304	−155 (2)
C318—N306—C314—C315	0.2 (13)	Zn61—N301—C301—C302	129 (3)
C332—N312—C336—C335	−0.4 (16)	Zn61^vii—C401—C400—C399	−164 (5)
C360—N320—C362—N322	−0.5 (14)	C15A—O3A—C12A—C7A	−175.4 (14)
C360—N320—C362—C370	175.5 (8)	C15A—O3A—C12A—C11A	4 (2)
C360—N321—C361—N322	−2.2 (14)	C4B—C3B—C2B—C1B	0.3 (19)
C360—N321—C361—C363	−179.8 (9)	C4B—C5B—C6B—C1B	0 (3)
C360—C357—C356—C355	178.1 (10)	C4B—C5B—C13B—O1B	142 (4)
C360—C357—C358—C359	−178.0 (10)	C4B—C7B—C12B—C11B	178 (2)
C363—C364—C365—N323	1.2 (17)	C4B—C7B—C12B—O3B	2 (3)
C350—N318—C354—C353	−3.2 (14)	C4B—C7B—C8B—O2B	2 (3)
C322—C321—C320—C319	−2.1 (15)	C4B—C7B—C8B—C9B	−178 (3)
C393—C392—C391—N331	0 (2)	C3B—C4B—C5B—C6B	−1 (3)
C397—N333—C396—N332	−2.2 (14)	C3B—C4B—C5B—C13B	178 (3)
C397—N333—C396—C393	179.3 (9)	C3B—C4B—C7B—C12B	74 (2)
C397—N334—C398—N332	−3.3 (14)	C3B—C4B—C7B—C8B	−107 (2)
C397—N334—C398—C406	174.9 (8)	C3B—C2B—C1B—C6B	−1 (3)
C397—C399—C403—C402	177.4 (11)	C5B—C4B—C3B—C2B	1 (2)
C397—C399—C400—C401	−175.7 (10)	C5B—C4B—C7B—C12B	−109 (2)
C306—N302—C308—N304	1.8 (11)	C5B—C4B—C7B—C8B	70 (3)
C306—N302—C308—C316	−177.4 (7)	C5B—C6B—C1B—C2B	1 (3)
C306—N303—C307—N304	−0.9 (13)	C6B—C5B—C13B—O1B	−39 (5)
C306—N303—C307—C309	178.4 (8)	C7B—C4B—C3B—C2B	177 (2)
C306—C303—C304—C305	178.4 (15)	C7B—C4B—C5B—C6B	−177 (2)
C306—C303—C302—C301	179.7 (15)	C7B—C4B—C5B—C13B	1 (3)
C399—C403—C402—N335	−2 (2)	C7B—C12B—C11B—C10B	0.0
C398—N332—C396—N333	3.6 (14)	C7B—C12B—O3B—C15B	175 (5)
C398—N332—C396—C393	−177.9 (8)	C12B—C7B—C8B—O2B	−179 (2)
C398—N334—C397—N333	4.9 (14)	C12B—C7B—C8B—C9B	0.0
C398—N334—C397—C399	−170.9 (8)	C12B—C11B—C10B—C9B	0.0
C398—C406—C405—C404	177.2 (10)	C11B—C12B—O3B—C15B	−1 (6)
C398—C406—C407—C408	−178.5 (14)	C11B—C10B—C9B—C8B	0.0
C328—C327—C325—N310	171.1 (9)	C10B—C9B—C8B—O2B	179 (3)
C328—C327—C325—N309	−8.3 (14)	C10B—C9B—C8B—C7B	0.0
C328—C327—C331—C330	−0.1 (18)	C8B—C7B—C12B—C11B	0.0
C355—N319—C359—C358	−4.6 (16)	C8B—C7B—C12B—O3B	−176 (2)
C359—N319—C355—C356	4.7 (16)	C13B—C5B—C6B—C1B	−179 (3)
C380—N328—C379—N327	2.0 (14)	O3B—C12B—C11B—C10B	176 (2)
C380—N328—C379—C381	−174.3 (9)	C14B—O2B—C8B—C7B	169 (3)
C380—N326—C378—N327	4.9 (16)	C14B—O2B—C8B—C9B	−10 (4)
C380—N326—C378—C375	−175.8 (9)	C809—C810—C811—C812	59 (3)
C380—C388—C389—C390	−178.5 (12)	C810—C809—C808—C807	57 (4)
C380—C388—C387—C386	177.3 (17)	C810—C811—C812—C807	−58 (3)
C319—N307—C323—C322	−1.0 (16)	C811—C812—C807—C808	58 (4)
C396—N332—C398—N334	−0.6 (14)	C812—C807—C808—C809	−58 (4)
C396—N332—C398—C406	−178.8 (8)	C808—C809—C810—C811	−58 (3)
C396—N333—C397—N334	−2.4 (14)	C829—C828—C827—C826	55 (3)
C396—N333—C397—C399	173.4 (8)	C828—C829—C830—C825	60 (3)
C396—C393—C392—C391	179.6 (11)	C828—C827—C826—C825	−55 (3)
C396—C393—C394—C395	−178.6 (10)	C827—C826—C825—C830	55 (3)
C336—N312—C332—C333	0.7 (15)	C826—C825—C830—C829	−58 (3)
C364—C363—C367—C366	−5 (2)	C830—C829—C828—C827	−57 (3)
C379—N327—C378—N326	−4.8 (15)	C813—C818—C817—C816	61 (4)
C379—N327—C378—C375	175.9 (9)	C818—C813—C814—C815	59 (5)
C379—N328—C380—N326	−1.8 (15)	C818—C817—C816—C815	−62 (4)
C379—N328—C380—C388	173.8 (9)	C817—C816—C815—C814	61 (4)
C379—C381—C385—C384	−179.0 (10)	C816—C815—C814—C813	−59 (4)
C379—C381—C382—C383	178.6 (12)	C814—C813—C818—C817	−60 (5)
C405—C406—C398—N332	−2.3 (15)	C819—C824—C823—C822	−51 (5)
C405—C406—C398—N334	179.4 (10)	C824—C819—C820—C821	−51 (5)
C405—C406—C407—C408	0 (2)	C824—C823—C822—C821	55 (5)
C323—N307—C319—C320	−0.8 (16)	C823—C822—C821—C820	−56 (4)
C348—N317—C347—C346	−2.0 (19)	C822—C821—C820—C819	54 (5)
C356—C357—C360—N320	179.1 (9)	C820—C819—C824—C823	49 (5)
C356—C357—C360—N321	−1.2 (14)	C804—C803—C802—C801	63 (4)
C356—C357—C358—C359	1.3 (16)	C803—C804—C805—C806	52 (5)
C335—C334—C333—C332	−1.2 (14)	C803—C802—C801—C806	−58 (4)
C371—C370—C369—C368	0.5 (16)	C802—C801—C806—C805	51 (4)
C312—N305—C311—C310	6 (2)	C801—C806—C805—C804	−49 (5)
C349—C345—C346—C347	−4.5 (16)	C805—C804—C803—C802	−58 (4)
C388—C387—C386—N330	2 (3)

Symmetry codes: (i) x, −y+2, z+1/2; (ii) x, −y+1, z+1/2; (iii) x−1/2, −y+1/2, z−1/2; (iv) x, −y, z+1/2; (v) x, −y+2, z−1/2; (vi) x, −y+1, z−1/2; (vii) x+1/2, −y+1/2, z+1/2; (viii) x, −y, z−1/2.

(2',6'-dimethoxy-[1,1'-biphenyl]-2-yl)methanol (absorbed in crystalline sponge) (25_1_96a)

Crystal data

C108H72I18N36Zn9·0.771(C15H16O3)	F(000) = 18370
Mr = 4934.99	Dx = 1.356 Mg m^−3
Monoclinic, C2/c	Cu Kα radiation, λ = 1.54184 Å
a = 78.8715 (10) Å	Cell parameters from 39883 reflections
b = 14.9502 (1) Å	θ = 2.1–74.1°
c = 41.6531 (4) Å	µ = 19.31 mm^−1
β = 100.102 (1)°	T = 100 K
V = 48353.6 (8) Å^3	Block, light yellow
Z = 8	0.21 × 0.19 × 0.08 mm

Data collection

Rigaku 007HF equipped with Varimax confocal mirrors and a UG2 goniometer and HyPix 6000HE detector diffractometer	43958 independent reflections
Radiation source: Rotating anode, Rigaku 007 HF	32869 reflections with I > 2σ(I)
Varimax focusing mirrors monochromator	Rint = 0.050
Detector resolution: 10 pixels mm^-1	θmax = 68.3°, θmin = 2.2°
profile data from ω–scans	h = −94→94
Absorption correction: analytical CrysAlisPro 1.171.41.89a (Rigaku Oxford Diffraction, 2020) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.	k = −17→18
Tmin = 0.076, Tmax = 0.327	l = −50→50
157610 measured reflections

Refinement

Refinement on F^2	Primary atom site location: dual
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.094	H-atom parameters constrained
wR(F^2) = 0.304	w = 1/[σ^2(Fo^2) + (0.156P)^2 + 853.9998P] where P = (Fo^2 + 2Fc^2)/3
S = 1.06	(Δ/σ)max = 0.004
43958 reflections	Δρmax = 1.77 e Å^−3
1925 parameters	Δρmin = −1.21 e Å^−3
254 restraints

Special details

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 (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
I302	0.58664 (3)	0.00260 (5)	0.26067 (3)	0.0690 (5)	0.922 (5)
I308	0.44134 (3)	0.53677 (11)	0.65842 (4)	0.0715 (7)	0.820 (11)
I309	0.45146 (9)	1.3910 (6)	0.7829 (2)	0.0800 (14)	0.5145
I303	0.60175 (3)	0.97455 (13)	0.40910 (4)	0.0634 (6)	0.789 (12)
I307	0.44129 (3)	0.53337 (14)	0.55283 (3)	0.0784 (7)	0.820 (11)
I305	0.62122 (5)	0.1020 (3)	0.60015 (11)	0.0702 (7)	0.5494
I304	0.60630 (3)	0.89472 (10)	0.51257 (4)	0.0776 (8)	0.789 (12)
I310	0.39739 (7)	1.4653 (4)	0.73128 (15)	0.0781 (11)	0.5145
I301	0.63475 (2)	0.15942 (12)	0.25617 (4)	0.0895 (4)	0.922 (5)
I318	0.25372 (13)	0.0212 (5)	0.6042 (3)	0.0886 (15)	0.6091
I306	0.56717 (7)	−0.0020 (3)	0.56902 (13)	0.0753 (8)	0.5494
I312	0.41984 (8)	0.5074 (3)	0.94419 (14)	0.0904 (11)	0.5678
I317	0.30188 (7)	0.1720 (7)	0.5935 (2)	0.0881 (15)	0.6091
I311	0.46641 (6)	0.6705 (4)	0.93130 (13)	0.0918 (11)	0.5678
I313	0.27006 (2)	0.99249 (7)	0.74549 (4)	0.0841 (6)	0.798 (4)
I314	0.27150 (2)	0.92466 (9)	0.84955 (4)	0.0946 (5)	0.798 (4)
Zn31	0.60348 (2)	0.14845 (10)	0.26163 (3)	0.0611 (4)
Zn35	0.42149 (12)	1.3555 (6)	0.7523 (2)	0.0670 (6)	0.5145
Zn34	0.45271 (2)	0.59455 (9)	0.60913 (4)	0.0648 (4)
Zn36	0.43610 (11)	0.6530 (9)	0.9419 (4)	0.0693 (11)	0.5678
I315	0.28132 (5)	0.1094 (2)	0.94241 (6)	0.1247 (12)	0.658 (7)
Zn39	0.27116 (10)	0.1635 (6)	0.60373 (16)	0.065 (3)	0.6091
Zn33	0.58955 (7)	0.1203 (4)	0.57634 (15)	0.057 (2)	0.5494
Zn32	0.61479 (6)	0.87685 (19)	0.45695 (8)	0.0582 (8)	0.789 (12)
I316	0.22751 (7)	0.02463 (14)	0.89721 (8)	0.1418 (17)	0.658 (7)
Zn37	0.28196 (3)	0.90138 (12)	0.79591 (7)	0.0647 (6)	0.798 (4)
Zn38	0.25124 (8)	0.1374 (2)	0.91226 (10)	0.0868 (14)	0.658 (7)
N316	0.43656 (12)	1.1889 (5)	0.60245 (17)	0.047 (2)
N309	0.56723 (12)	0.5148 (6)	0.65270 (17)	0.050 (2)
N321	0.39706 (13)	0.9780 (6)	0.8321 (2)	0.053 (2)
N308	0.53967 (14)	0.4632 (6)	0.62733 (19)	0.055 (2)
N314	0.44266 (12)	1.0587 (5)	0.63409 (17)	0.0454 (19)
N315	0.44378 (12)	1.0564 (5)	0.57765 (18)	0.048 (2)
N310	0.54228 (14)	0.5976 (5)	0.65867 (18)	0.053 (2)
N303	0.60370 (13)	0.4281 (6)	0.39810 (19)	0.052 (2)
N323	0.42057 (14)	0.7337 (6)	0.9094 (2)	0.059 (2)
N318	0.42666 (15)	1.2841 (5)	0.71278 (19)	0.061 (3)
N302	0.59712 (14)	0.2886 (6)	0.41998 (19)	0.056 (2)
N319	0.41003 (16)	1.2571 (6)	0.7764 (2)	0.061 (3)
N328	0.26725 (13)	0.3102 (6)	0.7622 (2)	0.057 (2)
N313	0.45055 (14)	0.7332 (6)	0.6093 (2)	0.060 (2)
N317	0.43549 (16)	1.2789 (6)	0.48623 (19)	0.067 (3)
N306	0.58998 (16)	0.1853 (6)	0.5326 (2)	0.068 (3)
N301	0.60040 (14)	0.2124 (6)	0.3043 (2)	0.059 (2)
N311	0.58954 (14)	0.7702 (6)	0.72680 (19)	0.056 (2)
N312	0.47867 (14)	0.5768 (6)	0.6178 (2)	0.062 (2)
N304	0.60345 (13)	0.4143 (6)	0.4547 (2)	0.056 (2)
N326	0.27512 (14)	0.4473 (6)	0.7410 (2)	0.062 (2)
N320	0.36928 (14)	1.0294 (6)	0.8082 (2)	0.056 (2)
N307	0.57909 (17)	0.2240 (7)	0.6008 (2)	0.066 (3)
N327	0.27216 (13)	0.4363 (6)	0.7967 (2)	0.056 (2)
N333	0.22906 (15)	0.4745 (7)	0.4895 (2)	0.067 (3)
N305	0.61200 (15)	0.7416 (6)	0.4448 (2)	0.067 (3)
C345	0.43849 (16)	1.1902 (6)	0.5454 (2)	0.051 (3)
C344	0.43834 (14)	1.1447 (6)	0.6303 (2)	0.043 (2)
C360	0.38631 (16)	1.0366 (7)	0.8150 (2)	0.052 (3)
C327	0.56997 (15)	0.6490 (7)	0.6850 (2)	0.050 (2)
N322	0.37186 (14)	0.8988 (6)	0.8407 (2)	0.062 (2)
C324	0.55632 (17)	0.4557 (7)	0.6350 (2)	0.051 (3)
N334	0.20078 (17)	0.5165 (7)	0.4670 (3)	0.073 (3)
C325	0.55934 (16)	0.5846 (7)	0.6640 (2)	0.050 (3)
N331	0.25601 (16)	0.2464 (8)	0.5706 (2)	0.072 (3)
C326	0.53319 (16)	0.5363 (7)	0.6397 (2)	0.053 (3)
C352	0.43462 (15)	1.1934 (6)	0.6590 (2)	0.049 (2)
C343	0.43989 (15)	1.1423 (6)	0.5765 (2)	0.046 (2)
N332	0.20529 (15)	0.3892 (7)	0.5003 (3)	0.071 (3)
N336	0.14132 (16)	0.3925 (8)	0.4622 (3)	0.074 (3)
C361	0.38875 (15)	0.9110 (7)	0.8452 (2)	0.052 (2)
C334	0.51424 (17)	0.5497 (7)	0.6322 (2)	0.056 (3)
C342	0.44480 (14)	1.0166 (6)	0.6064 (2)	0.046 (2)
N330	0.27067 (15)	0.2292 (7)	0.6472 (2)	0.069 (3)
C357	0.39457 (16)	1.1162 (7)	0.8025 (2)	0.051 (3)
C348	0.43060 (17)	1.3173 (7)	0.5120 (2)	0.057 (3)
H348	0.425711	1.375529	0.509559	0.069*
C340	0.45096 (16)	0.8710 (7)	0.6373 (3)	0.055 (3)
H340	0.452145	0.901611	0.657529	0.066*
C331	0.56283 (16)	0.7258 (7)	0.6962 (2)	0.055 (3)
H331	0.550888	0.738008	0.689819	0.066*
C339	0.44740 (15)	0.9180 (6)	0.6076 (2)	0.048 (2)
C303	0.59965 (16)	0.2968 (7)	0.3633 (2)	0.052 (3)
C356	0.41136 (16)	1.1377 (7)	0.8143 (3)	0.055 (3)
H356	0.417797	1.103536	0.831444	0.066*
C306	0.60023 (16)	0.3412 (7)	0.3955 (2)	0.054 (3)
C321	0.56441 (17)	0.3740 (7)	0.6244 (2)	0.054 (3)
N325	0.28002 (15)	0.7634 (7)	0.7847 (3)	0.071 (3)
C316	0.59578 (17)	0.2777 (7)	0.4777 (2)	0.057 (3)
C330	0.57318 (17)	0.7837 (7)	0.7164 (2)	0.055 (3)
H330	0.568137	0.836574	0.723154	0.066*
N329	0.25290 (19)	0.2059 (6)	0.8686 (3)	0.092 (4)
C308	0.59920 (16)	0.3290 (7)	0.4493 (2)	0.055 (3)
C341	0.45269 (15)	0.7798 (7)	0.6362 (2)	0.052 (3)
H341	0.455613	0.748581	0.656273	0.062*
C379	0.26776 (16)	0.3511 (7)	0.7906 (3)	0.055 (3)
C319	0.58860 (19)	0.2827 (8)	0.6188 (3)	0.064 (3)
H319	0.600706	0.273545	0.623474	0.077*
C397	0.2177 (2)	0.5299 (8)	0.4718 (3)	0.067 (3)
C355	0.41883 (18)	1.2078 (7)	0.8015 (2)	0.057 (3)
H355	0.430421	1.222960	0.810194	0.069*
C363	0.39972 (17)	0.8488 (7)	0.8669 (3)	0.058 (3)
C309	0.60763 (16)	0.5590 (7)	0.4332 (2)	0.054 (3)
C307	0.60526 (16)	0.4616 (7)	0.4285 (3)	0.055 (3)
C362	0.36242 (17)	0.9580 (8)	0.8214 (3)	0.060 (3)
C353	0.42874 (18)	1.2800 (7)	0.6564 (2)	0.062 (3)
H353	0.427583	1.309940	0.635977	0.074*
C388	0.27131 (18)	0.3164 (8)	0.7065 (3)	0.063 (3)
C350	0.43309 (18)	1.2008 (7)	0.7153 (2)	0.062 (3)
H350	0.435314	1.173634	0.736232	0.074*
C337	0.44707 (18)	0.7777 (7)	0.5809 (3)	0.065 (3)
H337	0.445552	0.744223	0.561182	0.078*
C305	0.59618 (18)	0.1679 (8)	0.3306 (2)	0.065 (3)
H305	0.593156	0.106449	0.328149	0.078*
N324	0.30867 (16)	0.9187 (7)	0.8013 (3)	0.084 (3)
C365	0.42663 (19)	0.7780 (9)	0.8862 (3)	0.069 (3)
H365	0.438325	0.769560	0.884071	0.083*
C315	0.59334 (18)	0.1867 (7)	0.4769 (3)	0.065 (3)
H315	0.593743	0.153737	0.457586	0.078*
C351	0.43663 (17)	1.1526 (6)	0.6890 (2)	0.056 (3)
H351	0.440400	1.092286	0.691622	0.067*
C396	0.22208 (18)	0.4081 (9)	0.5038 (3)	0.068 (3)
C380	0.27140 (16)	0.3620 (7)	0.7380 (3)	0.057 (3)
C301	0.6036 (2)	0.2988 (7)	0.3083 (2)	0.069 (4)
H301	0.606077	0.331969	0.290169	0.083*
C320	0.58176 (19)	0.3586 (8)	0.6314 (3)	0.064 (3)
H320	0.589124	0.399180	0.644780	0.077*
C354	0.4245 (2)	1.3240 (8)	0.6829 (3)	0.074 (4)
H354	0.419959	1.382949	0.680344	0.089*
C329	0.59662 (18)	0.6970 (8)	0.7152 (3)	0.067 (3)
H329	0.608620	0.687014	0.721778	0.080*
C349	0.43233 (17)	1.2763 (7)	0.5422 (2)	0.056 (3)
H349	0.429329	1.307007	0.560361	0.067*
C381	0.26280 (17)	0.2982 (7)	0.8174 (3)	0.060 (3)
C338	0.4456 (2)	0.8689 (7)	0.5788 (3)	0.068 (4)
H338	0.443439	0.897988	0.558236	0.082*
C304	0.59610 (18)	0.2059 (7)	0.3593 (3)	0.063 (3)
H304	0.593629	0.171322	0.377104	0.076*
C378	0.27524 (16)	0.4808 (7)	0.7708 (3)	0.058 (3)
C364	0.41668 (19)	0.8352 (8)	0.8652 (3)	0.067 (3)
H364	0.421639	0.865944	0.849157	0.080*
C393	0.23399 (19)	0.3508 (10)	0.5262 (3)	0.075 (4)
C370	0.34395 (18)	0.9461 (8)	0.8142 (3)	0.068 (3)
C375	0.27762 (16)	0.5791 (7)	0.7750 (3)	0.061 (3)
C398	0.1952 (2)	0.4446 (9)	0.4812 (3)	0.071 (3)
C312	0.6133 (2)	0.6828 (9)	0.4698 (3)	0.079 (4)
H312	0.616077	0.704250	0.491588	0.094*
C333	0.50433 (19)	0.5108 (10)	0.6052 (3)	0.075 (4)
H333	0.509542	0.472541	0.591590	0.090*
C328	0.58730 (18)	0.6371 (8)	0.6947 (3)	0.066 (3)
H328	0.592853	0.587010	0.687035	0.079*
C390	0.2664 (2)	0.1864 (9)	0.6733 (3)	0.077 (4)
H390	0.263043	0.125425	0.670851	0.092*
C314	0.59028 (18)	0.1436 (7)	0.5049 (2)	0.063 (3)
H314	0.588317	0.080911	0.503984	0.075*
C302	0.60368 (19)	0.3430 (8)	0.3368 (3)	0.067 (3)
H302	0.606442	0.404862	0.338620	0.080*
C359	0.39377 (19)	1.2368 (8)	0.7655 (3)	0.065 (3)
H359	0.387568	1.270893	0.748065	0.078*
C385	0.25833 (18)	0.2105 (8)	0.8144 (3)	0.066 (3)
H385	0.258838	0.179548	0.794693	0.079*
C402	0.2218 (4)	0.7308 (15)	0.4211 (6)	0.134 (9)
H402	0.214838	0.761356	0.403569	0.161*
C310	0.60681 (19)	0.6191 (7)	0.4077 (3)	0.067 (3)
H310	0.604810	0.598456	0.385784	0.080*
C313	0.6108 (2)	0.5918 (8)	0.4644 (3)	0.071 (4)
H313	0.611197	0.552205	0.482325	0.085*
C336	0.48842 (19)	0.6141 (9)	0.6430 (3)	0.073 (4)
H336	0.482913	0.650318	0.656884	0.088*
C346	0.4433 (2)	1.1506 (8)	0.5184 (3)	0.082 (5)
H346	0.447650	1.091205	0.519903	0.099*
C399	0.2243 (2)	0.6110 (10)	0.4589 (3)	0.080 (4)
C406	0.1764 (2)	0.4268 (10)	0.4740 (3)	0.081 (4)
C332	0.4871 (2)	0.5271 (10)	0.5981 (3)	0.074 (4)
H332	0.480693	0.502699	0.578675	0.089*
C335	0.5058 (2)	0.6047 (10)	0.6509 (3)	0.080 (4)
H335	0.512046	0.635816	0.669032	0.096*
C391	0.2620 (2)	0.3004 (10)	0.5498 (4)	0.079 (4)
H391	0.274038	0.303111	0.550265	0.095*
C387	0.2758 (2)	0.3613 (9)	0.6800 (3)	0.087 (5)
H387	0.279025	0.422479	0.681581	0.104*
C389	0.2667 (2)	0.2258 (8)	0.7031 (3)	0.072 (4)
H389	0.263761	0.192821	0.720846	0.087*
C358	0.38545 (19)	1.1691 (9)	0.7783 (3)	0.069 (3)
H358	0.373543	1.158615	0.770652	0.082*
C384	0.25306 (19)	0.1665 (8)	0.8399 (3)	0.073 (4)
H384	0.249411	0.106015	0.837045	0.088*
C377	0.27944 (19)	0.7299 (9)	0.7548 (4)	0.075 (4)
H377	0.279766	0.769549	0.737108	0.090*
C392	0.2515 (2)	0.3521 (11)	0.5278 (3)	0.084 (4)
H392	0.256353	0.389530	0.513414	0.101*
C311	0.60895 (18)	0.7101 (8)	0.4143 (3)	0.068 (3)
H311	0.608212	0.751018	0.396692	0.081*
C374	0.2781 (2)	0.6175 (9)	0.8061 (4)	0.087 (4)
H374	0.277289	0.580459	0.824310	0.104*
C376	0.2784 (2)	0.6376 (9)	0.7489 (3)	0.080 (4)
H376	0.278141	0.614938	0.727525	0.096*
C373	0.2796 (2)	0.7097 (9)	0.8101 (4)	0.094 (5)
H373	0.280423	0.734742	0.831246	0.113*
C318	0.5899 (13)	0.2765 (13)	0.5313 (9)	0.082 (16)	0.57 (12)
H318	0.587891	0.308798	0.549900	0.099*	0.57 (12)
C400	0.2407 (3)	0.6394 (10)	0.4699 (3)	0.097 (6)
H400	0.248219	0.609608	0.486905	0.117*
C322	0.5542 (2)	0.3112 (9)	0.6062 (4)	0.090 (5)
H322	0.542050	0.317179	0.601975	0.108*
C386	0.2753 (2)	0.3148 (9)	0.6514 (3)	0.085 (5)
H386	0.278503	0.345660	0.633393	0.102*
C404	0.1510 (2)	0.3532 (12)	0.4867 (5)	0.109 (6)
H404	0.145954	0.315848	0.500817	0.130*
C408	0.1486 (2)	0.4481 (13)	0.4439 (5)	0.108 (6)
H408	0.141463	0.476676	0.426152	0.130*
C317	0.5925 (13)	0.3229 (14)	0.5051 (9)	0.082 (16)	0.57 (12)
H317	0.592174	0.386422	0.505254	0.099*	0.57 (12)
C347	0.4419 (2)	1.1962 (8)	0.4895 (3)	0.089 (5)
H347	0.445511	1.168215	0.471402	0.107*
C323	0.5623 (3)	0.2379 (11)	0.5939 (4)	0.092 (5)
H323	0.555347	0.196665	0.580034	0.110*
C368	0.3166 (2)	0.9724 (12)	0.7827 (6)	0.129 (9)
H368	0.309934	0.999590	0.764013	0.155*
C407	0.1656 (2)	0.4667 (13)	0.4488 (5)	0.110 (6)
H407	0.170048	0.507337	0.434857	0.131*
C372	0.3179 (3)	0.8763 (14)	0.8264 (5)	0.123 (8)
H372	0.312510	0.837040	0.839463	0.148*
C367	0.3932 (2)	0.8051 (12)	0.8929 (4)	0.094 (5)
H367	0.381676	0.814447	0.895838	0.112*
C369	0.3334 (2)	0.9889 (12)	0.7895 (5)	0.116 (7)
H369	0.338138	1.031760	0.776821	0.139*
C366	0.4038 (2)	0.7502 (11)	0.9130 (4)	0.097 (5)
H366	0.399492	0.721893	0.930369	0.117*
C483	0.2526 (9)	0.2968 (13)	0.8677 (10)	0.086 (11)	0.44 (6)
H483	0.247694	0.328554	0.883572	0.103*	0.44 (6)
N335	0.2368 (4)	0.7602 (10)	0.4306 (5)	0.149 (11)
C482	0.2592 (9)	0.3434 (17)	0.8447 (8)	0.086 (11)	0.44 (6)
H482	0.261295	0.405765	0.847202	0.103*	0.44 (6)
C403	0.2148 (3)	0.6588 (12)	0.4338 (5)	0.118 (7)
H403	0.203308	0.641424	0.425228	0.141*
I416	0.21244 (16)	0.0545 (6)	0.8699 (4)	0.235 (8)	0.342 (7)
Zn48	0.23893 (18)	0.1337 (4)	0.8986 (2)	0.104 (4)	0.342 (7)
I415	0.2644 (2)	0.0616 (7)	0.93470 (14)	0.259 (10)	0.342 (7)
I409	0.45162 (13)	1.3841 (7)	0.7875 (3)	0.105 (3)	0.4545
Zn45	0.42232 (14)	1.3540 (7)	0.7532 (3)	0.0670 (6)	0.4545
I410	0.40115 (12)	1.4794 (5)	0.73400 (18)	0.139 (5)	0.4545
I411	0.46546 (12)	0.6504 (7)	0.9355 (2)	0.166 (4)	0.4322
Zn46	0.43466 (15)	0.6537 (12)	0.9442 (6)	0.0693 (11)	0.4322
I412	0.41645 (16)	0.5143 (5)	0.9445 (2)	0.183 (5)	0.4322
Zn47	0.28364 (14)	0.8997 (7)	0.7778 (3)	0.091 (4)*	0.202 (4)
I413	0.27345 (8)	0.9688 (5)	0.72360 (18)	0.102 (2)*	0.202 (4)
I414	0.27167 (10)	0.9493 (6)	0.8285 (2)	0.120 (3)*	0.202 (4)
O3A	0.45888 (14)	0.9292 (7)	0.8073 (3)	0.070 (3)	0.7715
C1A	0.4597 (2)	0.6749 (8)	0.7375 (4)	0.070 (4)	0.7715
H1A	0.457731	0.613023	0.733149	0.084*	0.7715
O2A	0.47757 (17)	0.9713 (8)	0.7081 (3)	0.079 (3)	0.7715
O1A	0.50486 (15)	0.7554 (8)	0.8004 (3)	0.078 (3)	0.7715
H1AA	0.506686	0.745374	0.820552	0.118*	0.7715
C12A	0.4641 (2)	0.9898 (8)	0.7863 (4)	0.064 (4)	0.7715
C9A	0.4757 (2)	1.1017 (9)	0.7419 (4)	0.084 (6)	0.7715
H9A	0.479808	1.139828	0.726708	0.101*	0.7715
C6A	0.4737 (2)	0.7021 (8)	0.7610 (3)	0.071 (4)	0.7715
H6A	0.481145	0.658226	0.772490	0.085*	0.7715
C5A	0.47692 (16)	0.7917 (8)	0.7678 (3)	0.065 (4)	0.7715
C14A	0.4850 (3)	1.0254 (14)	0.6860 (5)	0.092 (6)	0.7715
H14A	0.485705	0.991022	0.666253	0.137*	0.7715
H14B	0.496587	1.044049	0.696370	0.137*	0.7715
H14C	0.477815	1.078484	0.680196	0.137*	0.7715
C4A	0.46555 (17)	0.8555 (8)	0.7504 (3)	0.054 (3)	0.7715
C8A	0.4739 (2)	1.0113 (8)	0.7361 (4)	0.068 (4)	0.7715
C11A	0.4661 (3)	1.0803 (9)	0.7924 (5)	0.098 (7)	0.7715
H11A	0.463775	1.104313	0.812303	0.118*	0.7715
C15A	0.4525 (4)	0.9618 (17)	0.8355 (6)	0.127 (10)	0.7715
H15A	0.442381	0.999476	0.828521	0.190*	0.7715
H15B	0.461513	0.997129	0.849135	0.190*	0.7715
H15C	0.449361	0.911098	0.848178	0.190*	0.7715
C7A	0.46819 (19)	0.9539 (9)	0.7580 (3)	0.059 (3)	0.7715
C2A	0.44881 (18)	0.7372 (8)	0.7207 (3)	0.063 (4)	0.7715
H2A	0.439220	0.718623	0.705044	0.076*	0.7715
C13A	0.4917 (2)	0.8207 (11)	0.7929 (5)	0.080 (5)	0.7715
H13A	0.496790	0.875469	0.785093	0.096*	0.7715
H13B	0.487429	0.836338	0.813140	0.096*	0.7715
I509	0.4622 (5)	1.390 (3)	0.7905 (11)	0.080*	0.0309
I510	0.4103 (7)	1.487 (4)	0.7410 (16)	0.080*	0.0309
Zn55	0.4323 (6)	1.363 (4)	0.7586 (17)	0.080*	0.0309
Zn42	0.6162 (3)	0.8803 (9)	0.4456 (8)	0.146 (11)	0.211 (12)
I403	0.60370 (18)	0.9622 (8)	0.3935 (8)	0.140 (7)	0.211 (12)
I404	0.6056 (2)	0.921 (2)	0.4978 (10)	0.226 (12)	0.211 (12)
I406	0.56322 (14)	0.0106 (5)	0.5642 (2)	0.157 (5)	0.4192
Zn43	0.58812 (14)	0.1206 (6)	0.57634 (19)	0.106 (6)	0.4192
I405	0.61851 (11)	0.0977 (7)	0.6047 (2)	0.135 (4)	0.4192
I506	0.5750 (6)	−0.001 (3)	0.5779 (12)	0.080*	0.0314
Zn53	0.5922 (7)	0.143 (4)	0.583 (2)	0.080*	0.0314
I505	0.6223 (6)	0.121 (4)	0.6141 (13)	0.080*	0.0314
I402	0.5966 (3)	−0.0015 (9)	0.2688 (4)	0.080*	0.078 (5)
I401	0.63706 (18)	0.1783 (13)	0.2668 (5)	0.080*	0.078 (5)
C371	0.3357 (2)	0.8904 (14)	0.8332 (5)	0.112 (7)
H371	0.342368	0.860936	0.851373	0.134*
C3A	0.45192 (16)	0.8280 (8)	0.7269 (3)	0.051 (3)	0.7715
H3A	0.444609	0.871328	0.714867	0.061*	0.7715
C401	0.2460 (3)	0.7164 (12)	0.4542 (6)	0.132 (10)
H401	0.257297	0.737676	0.461713	0.159*
C405	0.1689 (2)	0.3655 (13)	0.4924 (5)	0.111 (7)
H405	0.175934	0.331801	0.508870	0.134*
I407	0.4401 (2)	0.5421 (10)	0.5543 (4)	0.247 (17)	0.180 (11)
I408	0.4380 (2)	0.5497 (11)	0.6560 (5)	0.231 (15)	0.180 (11)
C10A	0.4713 (2)	1.1356 (10)	0.7699 (5)	0.098 (7)	0.7715
H10A	0.471895	1.198216	0.773687	0.118*	0.7715
Zn49	0.27225 (18)	0.1703 (9)	0.6036 (3)	0.073 (6)	0.3558
I418	0.2582 (2)	0.0177 (9)	0.6039 (5)	0.110 (5)	0.3558
I417	0.30282 (16)	0.1934 (13)	0.5945 (4)	0.108 (4)	0.3558
I518	0.2463 (5)	0.021 (3)	0.6067 (11)	0.080*	0.0351
I517	0.2963 (5)	0.145 (3)	0.5955 (11)	0.080*	0.0351
Zn59	0.2647 (11)	0.148 (7)	0.604 (3)	0.080*	0.0351
C395	0.2388 (2)	0.2442 (16)	0.5698 (5)	0.138 (10)
H395	0.234252	0.205903	0.584497	0.166*
C394	0.2278 (2)	0.2952 (16)	0.5488 (5)	0.137 (10)
H394	0.215769	0.293317	0.549266	0.165*
C383	0.2612 (7)	0.2863 (19)	0.8739 (6)	0.086 (11)	0.56 (6)
H383	0.264130	0.308770	0.895517	0.103*	0.56 (6)
C382	0.2653 (8)	0.3341 (18)	0.8486 (6)	0.086 (11)	0.56 (6)
H382	0.269826	0.392750	0.852342	0.103*	0.56 (6)
C417	0.5992 (12)	0.317 (2)	0.5083 (6)	0.082 (16)	0.43 (12)
H417	0.603551	0.376227	0.510887	0.099*	0.43 (12)
C418	0.5962 (12)	0.271 (2)	0.5343 (7)	0.082 (16)	0.43 (12)
H418	0.598579	0.298592	0.555080	0.099*	0.43 (12)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
I302	0.1263 (14)	0.0355 (4)	0.0488 (5)	0.0068 (4)	0.0258 (6)	−0.0052 (3)
I308	0.1026 (11)	0.0320 (7)	0.0865 (12)	−0.0074 (6)	0.0348 (7)	−0.0002 (6)
I309	0.120 (3)	0.065 (2)	0.066 (3)	−0.027 (2)	0.047 (2)	−0.0341 (16)
I303	0.0822 (8)	0.0357 (7)	0.0712 (10)	0.0000 (5)	0.0104 (6)	0.0076 (5)
I307	0.1054 (14)	0.0464 (8)	0.0748 (12)	0.0054 (7)	−0.0083 (7)	−0.0296 (6)
I305	0.1098 (15)	0.0653 (14)	0.0437 (13)	0.0223 (11)	0.0364 (13)	0.0194 (11)
I304	0.1330 (13)	0.0407 (8)	0.0648 (11)	−0.0008 (6)	0.0334 (7)	−0.0106 (6)
I310	0.143 (3)	0.0298 (16)	0.075 (2)	0.0193 (12)	0.0563 (17)	0.0146 (12)
I301	0.0973 (8)	0.1044 (10)	0.0663 (8)	0.0182 (6)	0.0132 (6)	−0.0179 (7)
I318	0.122 (3)	0.0538 (15)	0.097 (3)	−0.0046 (19)	0.038 (2)	−0.0179 (14)
I306	0.134 (2)	0.0280 (10)	0.0704 (14)	0.0000 (13)	0.0363 (13)	0.0002 (9)
I312	0.199 (3)	0.0355 (15)	0.0378 (16)	−0.0021 (16)	0.0230 (15)	−0.0065 (10)
I317	0.079 (2)	0.107 (5)	0.079 (2)	0.0142 (16)	0.0142 (15)	−0.025 (2)
I311	0.0961 (19)	0.130 (2)	0.0484 (16)	0.0205 (18)	0.0090 (13)	−0.0325 (15)
I313	0.0752 (7)	0.0480 (6)	0.1243 (13)	−0.0008 (5)	0.0044 (7)	0.0277 (6)
I314	0.1245 (11)	0.0605 (7)	0.1082 (12)	−0.0002 (7)	0.0461 (8)	−0.0202 (7)
Zn31	0.1067 (12)	0.0437 (8)	0.0339 (7)	0.0136 (8)	0.0148 (7)	0.0019 (6)
Zn35	0.1438 (17)	0.0309 (7)	0.0383 (8)	−0.0072 (9)	0.0492 (10)	−0.0056 (6)
Zn34	0.0908 (11)	0.0283 (7)	0.0732 (10)	−0.0008 (7)	0.0082 (8)	−0.0068 (7)
Zn36	0.1413 (19)	0.0434 (8)	0.023 (2)	0.0234 (12)	0.0124 (15)	−0.0041 (9)
I315	0.195 (3)	0.1084 (17)	0.0853 (13)	0.0683 (18)	0.0660 (15)	0.0402 (12)
Zn39	0.086 (5)	0.057 (5)	0.050 (5)	0.012 (4)	0.007 (4)	0.005 (3)
Zn33	0.106 (4)	0.027 (4)	0.046 (4)	0.011 (3)	0.036 (3)	0.005 (3)
Zn32	0.0880 (19)	0.0308 (12)	0.0568 (14)	−0.0020 (11)	0.0155 (11)	−0.0005 (9)
I316	0.270 (4)	0.0627 (11)	0.123 (2)	−0.0493 (16)	0.119 (3)	−0.0357 (12)
Zn37	0.0755 (13)	0.0351 (10)	0.0843 (17)	−0.0026 (8)	0.0164 (11)	−0.0007 (9)
Zn38	0.166 (4)	0.0447 (15)	0.065 (2)	0.013 (2)	0.062 (2)	0.0060 (15)
N316	0.096 (6)	0.026 (4)	0.022 (3)	0.002 (4)	0.019 (4)	0.000 (3)
N309	0.092 (6)	0.040 (4)	0.020 (3)	−0.001 (4)	0.020 (4)	0.001 (3)
N321	0.092 (7)	0.037 (4)	0.034 (4)	0.003 (4)	0.018 (4)	0.006 (3)
N308	0.095 (7)	0.041 (5)	0.029 (4)	0.001 (5)	0.015 (4)	0.006 (3)
N314	0.087 (6)	0.029 (4)	0.024 (3)	−0.006 (4)	0.018 (4)	−0.003 (3)
N315	0.092 (6)	0.028 (4)	0.027 (4)	0.001 (4)	0.022 (4)	−0.005 (3)
N310	0.099 (7)	0.036 (4)	0.022 (4)	0.006 (4)	0.009 (4)	0.001 (3)
N303	0.090 (6)	0.038 (4)	0.032 (4)	0.005 (4)	0.019 (4)	0.003 (3)
N323	0.100 (8)	0.040 (5)	0.039 (5)	0.000 (5)	0.019 (5)	0.004 (4)
N318	0.136 (9)	0.026 (4)	0.031 (4)	−0.005 (5)	0.038 (5)	−0.001 (3)
N302	0.106 (7)	0.033 (4)	0.032 (4)	0.013 (4)	0.023 (4)	0.014 (3)
N319	0.120 (9)	0.033 (4)	0.037 (4)	0.008 (5)	0.035 (5)	0.005 (4)
N328	0.090 (7)	0.038 (5)	0.046 (5)	0.003 (4)	0.020 (4)	0.008 (4)
N313	0.103 (7)	0.029 (4)	0.046 (5)	−0.001 (4)	0.008 (5)	−0.001 (4)
N317	0.142 (9)	0.035 (5)	0.025 (4)	−0.015 (5)	0.019 (5)	−0.003 (3)
N306	0.141 (9)	0.035 (5)	0.036 (4)	0.015 (5)	0.034 (5)	0.005 (4)
N301	0.101 (7)	0.040 (5)	0.037 (4)	0.014 (5)	0.014 (4)	0.007 (4)
N311	0.095 (7)	0.048 (5)	0.027 (4)	0.004 (5)	0.015 (4)	−0.003 (4)
N312	0.093 (7)	0.033 (4)	0.057 (6)	−0.006 (4)	0.009 (5)	−0.001 (4)
N304	0.099 (7)	0.034 (4)	0.038 (4)	0.010 (4)	0.018 (4)	0.002 (4)
N326	0.088 (7)	0.039 (5)	0.063 (6)	0.005 (4)	0.026 (5)	0.015 (4)
N320	0.087 (7)	0.046 (5)	0.034 (4)	−0.007 (5)	0.008 (4)	0.001 (4)
N307	0.119 (9)	0.049 (5)	0.038 (5)	0.008 (6)	0.036 (5)	−0.005 (4)
N327	0.087 (6)	0.035 (4)	0.047 (5)	−0.001 (4)	0.018 (4)	0.003 (4)
N333	0.108 (8)	0.059 (6)	0.040 (5)	−0.001 (6)	0.025 (5)	0.012 (4)
N305	0.110 (8)	0.041 (5)	0.051 (5)	0.004 (5)	0.019 (5)	0.003 (4)
C345	0.098 (8)	0.027 (5)	0.032 (5)	−0.006 (5)	0.019 (5)	−0.003 (4)
C344	0.081 (7)	0.031 (5)	0.020 (4)	−0.003 (4)	0.015 (4)	−0.002 (3)
C360	0.090 (8)	0.038 (5)	0.029 (5)	0.007 (5)	0.017 (5)	0.005 (4)
C327	0.085 (8)	0.039 (5)	0.031 (5)	−0.002 (5)	0.020 (5)	−0.001 (4)
N322	0.089 (7)	0.048 (5)	0.048 (5)	−0.009 (5)	0.009 (5)	0.010 (4)
C324	0.095 (9)	0.034 (5)	0.027 (4)	0.003 (5)	0.017 (5)	0.001 (4)
N334	0.115 (10)	0.054 (6)	0.056 (6)	0.004 (6)	0.029 (6)	0.007 (5)
C325	0.095 (8)	0.038 (5)	0.019 (4)	0.002 (5)	0.013 (4)	0.001 (4)
N331	0.098 (8)	0.071 (7)	0.054 (6)	0.008 (6)	0.031 (5)	0.013 (5)
C326	0.093 (8)	0.044 (6)	0.024 (4)	0.001 (5)	0.016 (5)	0.003 (4)
C352	0.093 (8)	0.030 (5)	0.027 (4)	−0.003 (5)	0.020 (4)	−0.001 (4)
C343	0.095 (8)	0.027 (4)	0.021 (4)	−0.004 (4)	0.022 (4)	0.000 (3)
N332	0.095 (8)	0.058 (6)	0.060 (6)	−0.007 (6)	0.011 (5)	0.018 (5)
N336	0.101 (8)	0.060 (6)	0.064 (6)	0.003 (6)	0.017 (6)	0.004 (5)
C361	0.078 (7)	0.042 (5)	0.036 (5)	−0.007 (5)	0.010 (5)	0.005 (4)
C334	0.095 (8)	0.040 (5)	0.034 (5)	0.002 (5)	0.018 (5)	0.002 (4)
C342	0.079 (7)	0.032 (5)	0.028 (4)	0.000 (4)	0.008 (4)	−0.002 (4)
N330	0.106 (8)	0.048 (6)	0.054 (6)	0.014 (5)	0.022 (5)	0.010 (4)
C357	0.093 (8)	0.038 (5)	0.023 (4)	0.004 (5)	0.018 (5)	0.005 (4)
C348	0.112 (9)	0.037 (5)	0.022 (4)	0.000 (5)	0.013 (5)	0.004 (4)
C340	0.100 (8)	0.028 (5)	0.039 (5)	−0.002 (5)	0.020 (5)	0.001 (4)
C331	0.088 (8)	0.042 (5)	0.039 (5)	0.004 (5)	0.025 (5)	−0.004 (4)
C339	0.092 (7)	0.030 (5)	0.025 (4)	0.000 (5)	0.019 (4)	−0.006 (4)
C303	0.093 (8)	0.035 (5)	0.029 (5)	0.012 (5)	0.014 (5)	0.005 (4)
C356	0.087 (8)	0.040 (5)	0.039 (5)	0.004 (5)	0.015 (5)	0.000 (4)
C306	0.094 (8)	0.038 (5)	0.030 (5)	0.011 (5)	0.016 (5)	0.007 (4)
C321	0.097 (9)	0.037 (5)	0.031 (5)	−0.001 (5)	0.021 (5)	0.002 (4)
N325	0.089 (7)	0.039 (5)	0.085 (8)	−0.004 (5)	0.015 (6)	0.002 (5)
C316	0.110 (9)	0.033 (5)	0.032 (5)	0.017 (5)	0.023 (5)	0.002 (4)
C330	0.097 (9)	0.049 (6)	0.026 (4)	−0.003 (6)	0.030 (5)	−0.007 (4)
N329	0.193 (14)	0.033 (5)	0.069 (7)	0.009 (6)	0.076 (8)	0.002 (5)
C308	0.097 (8)	0.036 (5)	0.035 (5)	0.013 (5)	0.021 (5)	0.010 (4)
C341	0.090 (8)	0.031 (5)	0.035 (5)	0.001 (5)	0.014 (5)	0.004 (4)
C379	0.091 (8)	0.038 (5)	0.041 (5)	0.011 (5)	0.023 (5)	0.003 (4)
C319	0.110 (10)	0.049 (6)	0.038 (5)	0.014 (6)	0.023 (6)	−0.003 (5)
C397	0.109 (11)	0.050 (7)	0.048 (6)	−0.005 (7)	0.029 (6)	−0.003 (5)
C355	0.106 (9)	0.034 (5)	0.035 (5)	−0.002 (5)	0.021 (5)	−0.009 (4)
C363	0.097 (9)	0.039 (6)	0.038 (5)	−0.007 (5)	0.012 (5)	0.012 (4)
C309	0.095 (8)	0.032 (5)	0.036 (5)	0.007 (5)	0.015 (5)	0.003 (4)
C307	0.089 (8)	0.034 (5)	0.044 (5)	0.008 (5)	0.018 (5)	0.001 (4)
C362	0.090 (8)	0.048 (6)	0.042 (6)	−0.007 (6)	0.011 (5)	0.005 (5)
C353	0.131 (10)	0.034 (5)	0.029 (5)	0.005 (6)	0.036 (6)	0.000 (4)
C388	0.096 (9)	0.043 (6)	0.055 (6)	0.010 (6)	0.026 (6)	0.011 (5)
C350	0.121 (10)	0.042 (6)	0.026 (5)	0.006 (6)	0.026 (5)	0.000 (4)
C337	0.119 (10)	0.039 (6)	0.034 (5)	0.007 (6)	0.008 (6)	−0.010 (4)
C305	0.116 (10)	0.050 (6)	0.031 (5)	−0.007 (6)	0.015 (5)	0.007 (5)
N324	0.089 (8)	0.047 (6)	0.114 (10)	−0.012 (6)	0.010 (7)	−0.001 (6)
C365	0.100 (9)	0.065 (8)	0.049 (6)	0.013 (7)	0.032 (6)	0.018 (6)
C315	0.120 (10)	0.040 (6)	0.040 (6)	0.007 (6)	0.027 (6)	−0.006 (5)
C351	0.117 (9)	0.026 (5)	0.027 (4)	0.006 (5)	0.018 (5)	−0.004 (4)
C396	0.091 (9)	0.061 (7)	0.052 (7)	−0.008 (6)	0.015 (6)	0.018 (6)
C380	0.084 (8)	0.043 (6)	0.049 (6)	0.005 (5)	0.025 (5)	0.004 (5)
C301	0.149 (12)	0.036 (6)	0.028 (5)	0.011 (6)	0.031 (6)	0.007 (4)
C320	0.112 (10)	0.046 (6)	0.034 (5)	0.004 (6)	0.013 (6)	−0.007 (5)
C354	0.158 (13)	0.035 (6)	0.042 (6)	0.007 (7)	0.052 (7)	0.008 (5)
C329	0.085 (8)	0.056 (7)	0.056 (7)	0.014 (6)	0.001 (6)	−0.014 (6)
C349	0.110 (9)	0.033 (5)	0.027 (4)	0.000 (5)	0.019 (5)	−0.002 (4)
C381	0.096 (9)	0.033 (5)	0.055 (6)	0.006 (5)	0.021 (6)	0.002 (5)
C338	0.134 (11)	0.034 (5)	0.035 (5)	0.009 (6)	0.008 (6)	0.001 (4)
C304	0.119 (10)	0.035 (5)	0.036 (5)	−0.004 (6)	0.013 (6)	0.009 (4)
C378	0.077 (7)	0.037 (5)	0.058 (7)	0.003 (5)	0.009 (5)	0.006 (5)
C364	0.110 (10)	0.057 (7)	0.039 (6)	0.009 (7)	0.030 (6)	0.022 (5)
C393	0.094 (10)	0.069 (8)	0.065 (8)	0.001 (7)	0.019 (7)	0.029 (7)
C370	0.095 (9)	0.046 (6)	0.059 (7)	−0.002 (6)	0.004 (6)	0.006 (5)
C375	0.081 (8)	0.034 (5)	0.069 (7)	0.000 (5)	0.015 (6)	0.007 (5)
C398	0.105 (10)	0.055 (7)	0.055 (7)	0.000 (7)	0.019 (7)	0.017 (6)
C312	0.140 (13)	0.051 (7)	0.046 (6)	0.004 (7)	0.019 (7)	−0.003 (5)
C333	0.095 (10)	0.085 (10)	0.047 (6)	−0.002 (8)	0.014 (6)	−0.029 (6)
C328	0.102 (10)	0.053 (7)	0.038 (5)	0.019 (6)	0.001 (6)	−0.010 (5)
C390	0.122 (11)	0.049 (7)	0.063 (8)	0.000 (7)	0.026 (7)	0.008 (6)
C314	0.124 (10)	0.036 (5)	0.034 (5)	0.006 (6)	0.027 (6)	0.008 (4)
C302	0.128 (11)	0.041 (6)	0.035 (5)	0.014 (6)	0.026 (6)	0.001 (4)
C359	0.098 (10)	0.056 (7)	0.043 (6)	0.007 (7)	0.020 (6)	0.016 (5)
C385	0.107 (10)	0.040 (6)	0.057 (7)	−0.001 (6)	0.030 (6)	0.001 (5)
C402	0.21 (3)	0.090 (15)	0.123 (18)	0.001 (16)	0.093 (19)	0.046 (13)
C310	0.125 (11)	0.032 (5)	0.045 (6)	−0.003 (6)	0.020 (6)	0.002 (4)
C313	0.133 (12)	0.046 (6)	0.035 (5)	0.010 (7)	0.016 (6)	−0.001 (5)
C336	0.093 (10)	0.062 (8)	0.066 (8)	−0.001 (7)	0.020 (7)	−0.030 (6)
C346	0.180 (15)	0.034 (6)	0.037 (6)	0.011 (7)	0.033 (7)	0.001 (5)
C399	0.128 (13)	0.062 (8)	0.061 (8)	0.002 (8)	0.043 (8)	0.009 (6)
C406	0.108 (11)	0.071 (9)	0.060 (8)	0.005 (8)	0.007 (7)	0.023 (7)
C332	0.102 (10)	0.078 (9)	0.044 (6)	−0.001 (7)	0.017 (6)	−0.026 (6)
C335	0.103 (11)	0.078 (9)	0.058 (7)	0.010 (8)	0.011 (7)	−0.035 (7)
C391	0.088 (9)	0.069 (9)	0.085 (10)	−0.002 (7)	0.029 (7)	0.026 (7)
C387	0.156 (15)	0.047 (7)	0.066 (8)	−0.009 (8)	0.045 (9)	0.000 (6)
C389	0.132 (12)	0.042 (6)	0.045 (6)	−0.006 (7)	0.022 (7)	0.000 (5)
C358	0.087 (9)	0.057 (7)	0.063 (7)	0.008 (6)	0.018 (6)	0.018 (6)
C384	0.113 (10)	0.032 (6)	0.083 (9)	0.002 (6)	0.041 (8)	−0.001 (6)
C377	0.100 (10)	0.048 (7)	0.082 (9)	−0.002 (6)	0.027 (8)	0.013 (6)
C392	0.097 (11)	0.097 (11)	0.062 (8)	−0.006 (8)	0.024 (7)	0.031 (8)
C311	0.103 (10)	0.048 (7)	0.056 (7)	0.006 (6)	0.026 (6)	0.012 (5)
C374	0.136 (13)	0.044 (7)	0.085 (10)	−0.004 (8)	0.032 (9)	−0.001 (7)
C376	0.127 (12)	0.051 (7)	0.062 (8)	−0.004 (7)	0.020 (8)	0.012 (6)
C373	0.153 (15)	0.038 (7)	0.091 (11)	0.001 (8)	0.022 (10)	0.007 (7)
C318	0.19 (5)	0.030 (5)	0.039 (6)	0.021 (10)	0.047 (14)	0.004 (4)
C400	0.186 (18)	0.071 (9)	0.050 (7)	−0.026 (11)	0.061 (10)	−0.006 (7)
C322	0.104 (11)	0.054 (8)	0.113 (12)	−0.009 (7)	0.020 (9)	−0.038 (8)
C386	0.158 (14)	0.048 (7)	0.061 (8)	0.000 (8)	0.050 (8)	0.005 (6)
C404	0.107 (13)	0.083 (11)	0.124 (15)	−0.009 (10)	−0.009 (11)	0.034 (11)
C408	0.097 (12)	0.111 (14)	0.106 (13)	0.001 (10)	−0.011 (10)	0.052 (11)
C317	0.19 (5)	0.030 (5)	0.039 (6)	0.021 (10)	0.047 (14)	0.004 (4)
C347	0.202 (17)	0.044 (7)	0.032 (5)	−0.003 (8)	0.049 (8)	0.001 (5)
C323	0.135 (15)	0.076 (10)	0.067 (9)	−0.008 (9)	0.025 (9)	−0.044 (8)
C368	0.078 (11)	0.089 (12)	0.20 (2)	−0.012 (9)	−0.027 (12)	0.073 (14)
C407	0.107 (13)	0.113 (14)	0.106 (13)	0.001 (10)	0.012 (10)	0.070 (12)
C372	0.112 (14)	0.109 (15)	0.131 (17)	−0.022 (11)	−0.026 (12)	0.053 (13)
C367	0.103 (11)	0.108 (13)	0.073 (9)	−0.008 (9)	0.026 (8)	0.044 (9)
C369	0.097 (12)	0.085 (12)	0.153 (18)	−0.020 (9)	−0.012 (11)	0.064 (12)
C366	0.116 (12)	0.094 (11)	0.084 (10)	−0.003 (9)	0.023 (9)	0.066 (9)
C483	0.17 (3)	0.035 (6)	0.063 (8)	0.013 (12)	0.043 (14)	0.006 (6)
N335	0.31 (3)	0.049 (8)	0.130 (15)	0.000 (13)	0.15 (2)	0.013 (9)
C482	0.17 (3)	0.035 (6)	0.063 (8)	0.013 (12)	0.043 (14)	0.006 (6)
C403	0.166 (18)	0.080 (11)	0.120 (15)	0.026 (11)	0.063 (13)	0.059 (11)
I416	0.297 (11)	0.123 (5)	0.354 (16)	−0.109 (7)	0.249 (12)	−0.162 (8)
Zn48	0.207 (10)	0.043 (3)	0.089 (6)	0.010 (5)	0.102 (7)	−0.002 (3)
I415	0.54 (2)	0.180 (8)	0.081 (3)	0.248 (13)	0.135 (7)	0.077 (4)
I409	0.184 (6)	0.084 (4)	0.069 (3)	−0.071 (3)	0.087 (3)	−0.055 (3)
Zn45	0.1438 (17)	0.0309 (7)	0.0383 (8)	−0.0072 (9)	0.0492 (10)	−0.0056 (6)
I410	0.337 (13)	0.036 (2)	0.065 (3)	0.046 (5)	0.096 (5)	0.021 (2)
I411	0.207 (7)	0.231 (8)	0.052 (2)	0.142 (6)	−0.002 (3)	−0.042 (4)
Zn46	0.1413 (19)	0.0434 (8)	0.023 (2)	0.0234 (12)	0.0124 (15)	−0.0041 (9)
I412	0.462 (15)	0.042 (3)	0.041 (3)	−0.053 (5)	0.035 (5)	0.0001 (19)
O3A	0.077 (7)	0.055 (6)	0.085 (8)	0.000 (5)	0.032 (6)	−0.023 (6)
C1A	0.114 (12)	0.037 (7)	0.071 (10)	−0.007 (8)	0.050 (9)	−0.011 (7)
O2A	0.112 (9)	0.062 (7)	0.059 (6)	−0.017 (6)	0.003 (6)	0.030 (6)
O1A	0.100 (8)	0.076 (8)	0.066 (7)	0.022 (6)	0.033 (6)	0.039 (6)
C12A	0.073 (9)	0.036 (7)	0.080 (10)	0.002 (6)	0.005 (8)	−0.012 (7)
C9A	0.099 (12)	0.045 (9)	0.093 (12)	−0.017 (8)	−0.026 (10)	0.031 (9)
C6A	0.123 (13)	0.035 (7)	0.068 (9)	0.018 (8)	0.052 (9)	0.017 (7)
C5A	0.093 (10)	0.038 (7)	0.072 (9)	0.005 (7)	0.035 (8)	0.012 (7)
C14A	0.096 (13)	0.090 (14)	0.087 (13)	−0.016 (11)	0.012 (10)	0.047 (11)
C4A	0.074 (8)	0.041 (7)	0.052 (7)	0.002 (6)	0.020 (6)	0.001 (6)
C8A	0.082 (10)	0.041 (7)	0.075 (10)	−0.005 (7)	−0.004 (8)	0.014 (7)
C11A	0.101 (13)	0.054 (10)	0.123 (16)	0.009 (9)	−0.025 (12)	−0.043 (10)
C15A	0.16 (2)	0.106 (18)	0.14 (2)	−0.030 (16)	0.089 (17)	−0.073 (16)
C7A	0.068 (8)	0.036 (7)	0.069 (9)	−0.006 (6)	0.003 (7)	0.003 (6)
C2A	0.094 (10)	0.051 (8)	0.056 (8)	−0.014 (7)	0.041 (7)	−0.014 (7)
C13A	0.093 (12)	0.052 (9)	0.091 (12)	0.019 (8)	0.004 (10)	0.000 (9)
Zn42	0.132 (14)	0.074 (11)	0.23 (3)	0.025 (10)	0.023 (18)	−0.046 (14)
I403	0.120 (6)	0.052 (4)	0.23 (2)	−0.006 (4)	−0.025 (9)	0.027 (7)
I404	0.160 (9)	0.188 (16)	0.34 (3)	0.010 (10)	0.059 (14)	−0.155 (19)
I406	0.281 (11)	0.067 (4)	0.148 (7)	−0.033 (5)	0.110 (7)	−0.050 (4)
Zn43	0.256 (14)	0.047 (7)	0.030 (5)	0.025 (7)	0.070 (6)	0.012 (4)
I405	0.244 (8)	0.110 (4)	0.074 (3)	0.088 (5)	0.090 (3)	0.051 (2)
C371	0.083 (10)	0.134 (16)	0.112 (14)	−0.031 (10)	−0.003 (9)	0.058 (12)
C3A	0.077 (8)	0.048 (7)	0.038 (6)	−0.007 (6)	0.037 (6)	−0.002 (5)
C401	0.23 (2)	0.067 (11)	0.133 (17)	−0.070 (14)	0.115 (18)	−0.045 (12)
C405	0.108 (13)	0.105 (14)	0.115 (14)	−0.002 (10)	0.005 (10)	0.064 (12)
I407	0.145 (11)	0.096 (8)	0.44 (4)	0.046 (8)	−0.102 (14)	−0.166 (16)
I408	0.114 (8)	0.101 (9)	0.48 (4)	0.008 (6)	0.064 (11)	0.141 (16)
C10A	0.092 (12)	0.038 (9)	0.143 (18)	0.002 (8)	−0.034 (12)	−0.010 (10)
Zn49	0.123 (13)	0.051 (7)	0.052 (9)	0.012 (7)	0.034 (7)	−0.009 (5)
I418	0.196 (14)	0.055 (3)	0.097 (5)	0.001 (5)	0.075 (8)	−0.008 (3)
I417	0.133 (6)	0.099 (7)	0.098 (5)	0.021 (4)	0.040 (4)	−0.010 (4)
C395	0.100 (13)	0.17 (2)	0.147 (18)	0.011 (13)	0.023 (12)	0.111 (17)
C394	0.090 (11)	0.17 (2)	0.158 (19)	0.022 (12)	0.030 (11)	0.122 (17)
C383	0.17 (3)	0.035 (6)	0.063 (8)	0.013 (12)	0.043 (14)	0.006 (6)
C382	0.17 (3)	0.035 (6)	0.063 (8)	0.013 (12)	0.043 (14)	0.006 (6)
C417	0.19 (5)	0.030 (5)	0.039 (6)	0.021 (10)	0.047 (14)	0.004 (4)
C418	0.19 (5)	0.030 (5)	0.039 (6)	0.021 (10)	0.047 (14)	0.004 (4)

Geometric parameters (Å, º)

I302—Zn31	2.550 (2)	C388—C380	1.474 (16)
I308—Zn34	2.532 (2)	C388—C387	1.390 (17)
I309—Zn35	2.537 (9)	C388—C389	1.405 (17)
I303—Zn32	2.539 (3)	C350—H350	0.9500
I307—Zn34	2.531 (2)	C350—C351	1.379 (13)
I305—Zn33	2.536 (6)	C337—H337	0.9500
I304—Zn32	2.536 (3)	C337—C338	1.369 (15)
I310—Zn35	2.547 (9)	C305—H305	0.9500
I301—Zn31	2.522 (2)	C305—C304	1.324 (16)
I318—Zn39	2.536 (8)	N324—C368	1.34 (2)
I306—Zn33	2.523 (6)	N324—C372	1.32 (2)
I312—Zn36	2.536 (9)	N324—Zn47	2.064 (16)
I317—Zn39	2.536 (7)	C365—H365	0.9500
I311—Zn36	2.520 (9)	C365—C364	1.368 (17)
I313—Zn37	2.541 (3)	C315—H315	0.9500
I314—Zn37	2.538 (3)	C315—C314	1.388 (15)
Zn31—N301	2.069 (9)	C351—H351	0.9500
Zn31—N311^i	2.058 (9)	C396—C393	1.478 (18)
Zn31—I402	2.338 (12)	C301—H301	0.9500
Zn31—I401	2.657 (13)	C301—C302	1.360 (15)
Zn35—N318	2.063 (12)	C320—H320	0.9500
Zn35—N319	2.074 (13)	C354—H354	0.9500
Zn34—N313	2.080 (9)	C329—H329	0.9500
Zn34—N312	2.033 (11)	C329—C328	1.362 (17)
Zn34—I407	2.456 (14)	C349—H349	0.9500
Zn34—I408	2.531 (14)	C381—C385	1.358 (16)
Zn36—N323	2.051 (13)	C381—C482	1.39 (2)
Zn36—N317^ii	2.12 (2)	C381—C382	1.39 (2)
I315—Zn38	2.517 (6)	C338—H338	0.9500
Zn39—N331	2.071 (13)	C304—H304	0.9500
Zn39—N330	2.068 (12)	C378—C375	1.487 (15)
Zn33—N306	2.070 (10)	C364—H364	0.9500
Zn33—N307	2.101 (11)	C393—C392	1.37 (2)
Zn32—N305	2.087 (10)	C393—C394	1.41 (2)
Zn32—N336^iii	2.078 (13)	C370—C369	1.36 (2)
I316—Zn38	2.515 (6)	C370—C371	1.39 (2)
Zn37—N325	2.114 (10)	C375—C374	1.41 (2)
Zn37—N324	2.095 (12)	C375—C376	1.407 (17)
Zn38—N329	2.113 (10)	C398—C406	1.48 (2)
Zn38—N335^iv	2.130 (18)	C312—H312	0.9500
N316—C344	1.320 (11)	C312—C313	1.388 (18)
N316—C343	1.349 (11)	C333—H333	0.9500
N309—C324	1.357 (14)	C333—C332	1.36 (2)
N309—C325	1.341 (13)	C328—H328	0.9500
N321—C360	1.335 (14)	C390—H390	0.9500
N321—C361	1.361 (13)	C390—C389	1.369 (18)
N308—C324	1.301 (15)	C314—H314	0.9500
N308—C326	1.347 (14)	C302—H302	0.9500
N314—C344	1.333 (12)	C359—H359	0.9500
N314—C342	1.352 (12)	C359—C358	1.364 (18)
N315—C343	1.319 (12)	C385—H385	0.9500
N315—C342	1.326 (12)	C385—C384	1.374 (17)
N310—C325	1.339 (15)	C402—H402	0.9500
N310—C326	1.334 (14)	C402—N335	1.26 (4)
N303—C306	1.329 (14)	C402—C403	1.36 (3)
N303—C307	1.347 (13)	C310—H310	0.9500
N323—C365	1.329 (15)	C310—C311	1.393 (17)
N323—C366	1.380 (19)	C313—H313	0.9500
N323—Zn46	2.049 (15)	C336—H336	0.9500
N318—C350	1.342 (14)	C336—C335	1.36 (2)
N318—C354	1.364 (13)	C346—H346	0.9500
N318—Zn45	2.061 (13)	C346—C347	1.371 (16)
N318—Zn55	2.22 (6)	C399—C400	1.37 (2)
N302—C306	1.344 (13)	C399—C403	1.37 (2)
N302—C308	1.348 (13)	C406—C407	1.37 (2)
N319—C355	1.366 (15)	C406—C405	1.39 (2)
N319—C359	1.319 (17)	C332—H332	0.9500
N319—Zn45	2.072 (14)	C335—H335	0.9500
N328—C379	1.325 (14)	C391—H391	0.9500
N328—C380	1.358 (14)	C391—C392	1.36 (2)
N313—C341	1.304 (13)	C387—H387	0.9500
N313—C337	1.345 (14)	C387—C386	1.375 (19)
N317—C348	1.333 (14)	C389—H389	0.9500
N317—C347	1.333 (17)	C358—H358	0.9500
N317—Zn46^v	2.01 (3)	C384—H384	0.9500
N306—C314	1.316 (14)	C377—H377	0.9500
N306—C318	1.36 (2)	C377—C376	1.400 (19)
N306—Zn43	2.090 (12)	C392—H392	0.9500
N306—Zn53	2.16 (9)	C311—H311	0.9500
N306—C418	1.36 (2)	C374—H374	0.9500
N301—C305	1.374 (14)	C374—C373	1.391 (19)
N301—C301	1.322 (15)	C376—H376	0.9500
N311—C330	1.303 (15)	C373—H373	0.9500
N311—C329	1.354 (15)	C318—H318	0.9500
N312—C336	1.314 (16)	C318—C317	1.339 (19)
N312—C332	1.362 (16)	C400—H400	0.9500
N304—C308	1.328 (14)	C400—C401	1.42 (2)
N304—C307	1.328 (14)	C322—H322	0.9500
N326—C380	1.310 (15)	C322—C323	1.41 (2)
N326—C378	1.337 (15)	C386—H386	0.9500
N320—C360	1.327 (15)	C404—H404	0.9500
N320—C362	1.358 (14)	C404—C405	1.40 (2)
N307—C319	1.302 (17)	C408—H408	0.9500
N307—C323	1.32 (2)	C408—C407	1.35 (2)
N307—Zn43	2.046 (13)	C317—H317	0.9500
N307—Zn53	1.83 (9)	C347—H347	0.9500
N327—C379	1.332 (14)	C323—H323	0.9500
N327—C378	1.325 (15)	C368—H368	0.9500
N333—C397	1.342 (17)	C368—C369	1.33 (2)
N333—C396	1.325 (15)	C407—H407	0.9500
N305—C312	1.352 (16)	C372—H372	0.9500
N305—C311	1.336 (16)	C372—C371	1.40 (2)
N305—Zn42	2.100 (18)	C367—H367	0.9500
C345—C343	1.470 (12)	C367—C366	1.35 (2)
C345—C349	1.374 (15)	C369—H369	0.9500
C345—C346	1.380 (15)	C366—H366	0.9500
C344—C352	1.472 (12)	C483—H483	0.9500
C360—C357	1.494 (15)	C483—C482	1.36 (2)
C327—C325	1.462 (15)	N335—Zn48^i	2.097 (17)
C327—C331	1.395 (15)	N335—C401	1.29 (3)
C327—C328	1.367 (17)	C482—H482	0.9500
N322—C361	1.325 (15)	C403—H403	0.9500
N322—C362	1.331 (15)	I416—Zn48	2.515 (12)
C324—C321	1.481 (15)	Zn48—I415	2.527 (12)
N334—C397	1.329 (18)	I409—Zn45	2.534 (10)
N334—C398	1.340 (16)	Zn45—I410	2.545 (10)
N331—C391	1.329 (16)	I411—Zn46	2.519 (12)
N331—Zn49	2.052 (16)	Zn46—I412	2.532 (12)
N331—Zn59	2.07 (11)	Zn47—I413	2.484 (12)
N331—C395	1.36 (2)	Zn47—I414	2.569 (13)
C326—C334	1.486 (17)	O3A—C12A	1.375 (19)
C352—C353	1.373 (14)	O3A—C15A	1.441 (15)
C352—C351	1.376 (13)	C1A—H1A	0.9500
N332—C396	1.337 (17)	C1A—C6A	1.404 (15)
N332—C398	1.317 (16)	C1A—C2A	1.372 (15)
N336—C404	1.30 (2)	O2A—C14A	1.427 (16)
N336—C408	1.33 (2)	O2A—C8A	1.39 (2)
N336—Zn42^vi	1.99 (3)	O1A—H1AA	0.8400
C361—C363	1.469 (15)	O1A—C13A	1.417 (16)
C334—C333	1.378 (16)	C12A—C11A	1.380 (13)
C334—C335	1.383 (16)	C12A—C7A	1.384 (13)
C342—C339	1.488 (13)	C9A—H9A	0.9500
N330—C390	1.353 (16)	C9A—C8A	1.375 (13)
N330—C386	1.334 (17)	C9A—C10A	1.371 (14)
N330—Zn49	2.043 (15)	C6A—H6A	0.9500
N330—Zn59	2.15 (10)	C6A—C5A	1.383 (14)
C357—C356	1.368 (17)	C5A—C4A	1.419 (13)
C357—C358	1.380 (16)	C5A—C13A	1.489 (15)
C348—H348	0.9500	C14A—H14A	0.9800
C348—C349	1.384 (13)	C14A—H14B	0.9800
C340—H340	0.9500	C14A—H14C	0.9800
C340—C339	1.406 (14)	C4A—C7A	1.512 (17)
C340—C341	1.372 (14)	C4A—C3A	1.382 (14)
C331—H331	0.9500	C8A—C7A	1.382 (13)
C331—C330	1.372 (16)	C11A—H11A	0.9500
C339—C338	1.392 (14)	C11A—C10A	1.366 (14)
C303—C306	1.491 (13)	C15A—H15A	0.9800
C303—C304	1.392 (15)	C15A—H15B	0.9800
C303—C302	1.383 (15)	C15A—H15C	0.9800
C356—H356	0.9500	C2A—H2A	0.9500
C356—C355	1.356 (16)	C2A—C3A	1.396 (14)
C321—C320	1.368 (18)	C13A—H13A	0.9900
C321—C322	1.374 (18)	C13A—H13B	0.9900
N325—C377	1.338 (18)	I509—Zn55	2.526 (18)
N325—C373	1.331 (18)	I510—Zn55	2.554 (18)
N325—Zn47	2.084 (14)	Zn42—I403	2.536 (16)
C316—C308	1.472 (14)	Zn42—I404	2.537 (16)
C316—C315	1.374 (15)	I406—Zn43	2.545 (11)
C316—C317	1.39 (2)	Zn43—I405	2.503 (11)
C316—C417	1.39 (2)	I506—Zn53	2.538 (18)
C330—H330	0.9500	Zn53—I505	2.520 (18)
N329—C384	1.332 (17)	C371—H371	0.9500
N329—C483	1.36 (2)	C3A—H3A	0.9500
N329—Zn48	2.106 (12)	C401—H401	0.9500
N329—C383	1.37 (2)	C405—H405	0.9500
C341—H341	0.9500	C10A—H10A	0.9500
C379—C381	1.475 (15)	Zn49—I418	2.537 (12)
C319—H319	0.9500	Zn49—I417	2.529 (12)
C319—C320	1.399 (16)	I518—Zn59	2.40 (10)
C397—C399	1.459 (19)	I517—Zn59	2.58 (9)
C355—H355	0.9500	C395—H395	0.9500
C363—C364	1.368 (18)	C395—C394	1.35 (2)
C363—C367	1.433 (16)	C394—H394	0.9500
C309—C307	1.477 (14)	C383—H383	0.9500
C309—C310	1.385 (15)	C383—C382	1.36 (2)
C309—C313	1.369 (15)	C382—H382	0.9500
C362—C370	1.445 (19)	C417—H417	0.9500
C353—H353	0.9500	C417—C418	1.34 (2)
C353—C354	1.378 (14)	C418—H418	0.9500
I301—Zn31—I302	124.70 (7)	C385—C381—C379	123.2 (11)
N301—Zn31—I302	105.6 (3)	C385—C381—C482	117.1 (15)
N301—Zn31—I301	108.1 (3)	C385—C381—C382	116.7 (13)
N301—Zn31—I402	105.6 (5)	C482—C381—C379	118.5 (13)
N301—Zn31—I401	96.8 (6)	C382—C381—C379	119.3 (13)
N311^i—Zn31—I302	106.4 (3)	C339—C338—H338	120.8
N311^i—Zn31—I301	107.9 (3)	C337—C338—C339	118.5 (10)
N311^i—Zn31—N301	101.7 (3)	C337—C338—H338	120.8
N311^i—Zn31—I402	123.3 (6)	C303—C304—H304	120.3
N311^i—Zn31—I401	111.1 (5)	C305—C304—C303	119.5 (10)
I402—Zn31—I401	113.7 (6)	C305—C304—H304	120.3
I309—Zn35—I310	127.7 (4)	N326—C378—C375	117.4 (10)
N318—Zn35—I309	102.2 (5)	N327—C378—N326	126.5 (10)
N318—Zn35—I310	107.4 (5)	N327—C378—C375	115.9 (11)
N318—Zn35—N319	100.5 (5)	C363—C364—C365	121.1 (10)
N319—Zn35—I309	110.6 (6)	C363—C364—H364	119.4
N319—Zn35—I310	105.1 (5)	C365—C364—H364	119.4
I307—Zn34—I308	120.58 (9)	C392—C393—C396	123.0 (12)
N313—Zn34—I308	107.2 (3)	C392—C393—C394	116.3 (13)
N313—Zn34—I307	110.3 (3)	C394—C393—C396	120.6 (14)
N313—Zn34—I407	107.5 (5)	C369—C370—C362	124.2 (13)
N313—Zn34—I408	102.3 (5)	C369—C370—C371	115.2 (15)
N312—Zn34—I308	107.5 (3)	C371—C370—C362	120.6 (12)
N312—Zn34—I307	107.5 (3)	C374—C375—C378	119.6 (11)
N312—Zn34—N313	102.1 (4)	C376—C375—C378	123.0 (12)
N312—Zn34—I407	110.7 (6)	C376—C375—C374	117.3 (12)
N312—Zn34—I408	114.4 (6)	N334—C398—C406	116.8 (12)
I407—Zn34—I408	117.9 (7)	N332—C398—N334	124.0 (14)
I311—Zn36—I312	126.7 (6)	N332—C398—C406	119.2 (12)
N323—Zn36—I312	106.4 (5)	N305—C312—H312	119.3
N323—Zn36—I311	107.3 (6)	N305—C312—C313	121.4 (11)
N323—Zn36—N317^ii	101.0 (7)	C313—C312—H312	119.3
N317^ii—Zn36—I312	107.0 (6)	C334—C333—H333	119.9
N317^ii—Zn36—I311	105.7 (6)	C332—C333—C334	120.3 (12)
I318—Zn39—I317	125.4 (4)	C332—C333—H333	119.9
N331—Zn39—I318	104.9 (5)	C327—C328—H328	120.0
N331—Zn39—I317	108.3 (5)	C329—C328—C327	120.1 (11)
N330—Zn39—I318	107.4 (5)	C329—C328—H328	120.0
N330—Zn39—I317	106.8 (5)	N330—C390—H390	118.1
N330—Zn39—N331	101.7 (5)	N330—C390—C389	123.8 (13)
I306—Zn33—I305	126.1 (3)	C389—C390—H390	118.1
N306—Zn33—I305	103.2 (4)	N306—C314—C315	123.3 (10)
N306—Zn33—I306	110.7 (4)	N306—C314—H314	118.4
N306—Zn33—N307	98.6 (4)	C315—C314—H314	118.4
N307—Zn33—I305	109.5 (4)	C303—C302—H302	120.4
N307—Zn33—I306	105.5 (4)	C301—C302—C303	119.2 (11)
I304—Zn32—I303	121.39 (16)	C301—C302—H302	120.4
N305—Zn32—I303	110.9 (3)	N319—C359—H359	118.6
N305—Zn32—I304	106.8 (3)	N319—C359—C358	122.9 (11)
N336^iii—Zn32—I303	106.2 (3)	C358—C359—H359	118.6
N336^iii—Zn32—I304	108.3 (4)	C381—C385—H385	120.0
N336^iii—Zn32—N305	101.3 (5)	C381—C385—C384	120.0 (12)
I314—Zn37—I313	121.60 (10)	C384—C385—H385	120.0
N325—Zn37—I313	109.8 (3)	N335—C402—H402	117.4
N325—Zn37—I314	107.8 (3)	N335—C402—C403	125 (3)
N324—Zn37—I313	104.0 (4)	C403—C402—H402	117.4
N324—Zn37—I314	111.4 (4)	C309—C310—H310	120.2
N324—Zn37—N325	100.2 (5)	C309—C310—C311	119.6 (11)
I316—Zn38—I315	127.43 (18)	C311—C310—H310	120.2
N329—Zn38—I315	108.4 (5)	C309—C313—C312	120.3 (11)
N329—Zn38—I316	105.4 (4)	C309—C313—H313	119.9
N329—Zn38—N335^iv	94.6 (6)	C312—C313—H313	119.9
N335^iv—Zn38—I315	117.2 (9)	N312—C336—H336	117.5
N335^iv—Zn38—I316	98.6 (8)	N312—C336—C335	124.9 (12)
C344—N316—C343	116.0 (8)	C335—C336—H336	117.5
C325—N309—C324	114.1 (10)	C345—C346—H346	119.7
C360—N321—C361	113.0 (10)	C347—C346—C345	120.6 (11)
C324—N308—C326	114.2 (10)	C347—C346—H346	119.7
C344—N314—C342	114.5 (7)	C400—C399—C397	120.8 (15)
C343—N315—C342	116.5 (8)	C400—C399—C403	116.8 (16)
C326—N310—C325	114.8 (9)	C403—C399—C397	122.2 (17)
C306—N303—C307	115.1 (8)	C407—C406—C398	122.9 (14)
C365—N323—Zn36	121.6 (10)	C407—C406—C405	116.1 (16)
C365—N323—C366	117.7 (11)	C405—C406—C398	120.9 (13)
C365—N323—Zn46	125.8 (10)	N312—C332—H332	118.6
C366—N323—Zn36	120.4 (8)	C333—C332—N312	122.8 (11)
C366—N323—Zn46	116.1 (9)	C333—C332—H332	118.6
C350—N318—Zn35	122.9 (7)	C334—C335—H335	120.2
C350—N318—C354	117.5 (9)	C336—C335—C334	119.5 (12)
C350—N318—Zn45	121.4 (7)	C336—C335—H335	120.2
C350—N318—Zn55	114.2 (15)	N331—C391—H391	118.6
C354—N318—Zn35	119.4 (8)	N331—C391—C392	122.7 (14)
C354—N318—Zn45	120.8 (8)	C392—C391—H391	118.6
C354—N318—Zn55	121.8 (19)	C388—C387—H387	120.8
C306—N302—C308	114.7 (9)	C386—C387—C388	118.4 (13)
C355—N319—Zn35	123.2 (10)	C386—C387—H387	120.8
C355—N319—Zn45	121.2 (10)	C388—C389—H389	121.0
C359—N319—Zn35	118.6 (8)	C390—C389—C388	118.1 (12)
C359—N319—C355	118.1 (10)	C390—C389—H389	121.0
C359—N319—Zn45	120.5 (8)	C357—C358—H358	120.5
C379—N328—C380	115.4 (10)	C359—C358—C357	119.0 (13)
C341—N313—Zn34	122.5 (7)	C359—C358—H358	120.5
C341—N313—C337	117.9 (9)	N329—C384—C385	122.1 (11)
C337—N313—Zn34	119.6 (7)	N329—C384—H384	119.0
C348—N317—Zn36^v	123.3 (8)	C385—C384—H384	119.0
C348—N317—Zn46^v	121.0 (8)	N325—C377—H377	119.2
C347—N317—Zn36^v	118.0 (8)	N325—C377—C376	121.6 (12)
C347—N317—C348	118.3 (9)	C376—C377—H377	119.2
C347—N317—Zn46^v	120.5 (8)	C393—C392—H392	119.6
C314—N306—Zn33	123.7 (7)	C391—C392—C393	120.8 (13)
C314—N306—C318	116.0 (12)	C391—C392—H392	119.6
C314—N306—Zn43	124.1 (8)	N305—C311—C310	121.9 (11)
C314—N306—Zn53	134 (2)	N305—C311—H311	119.1
C314—N306—C418	115.3 (15)	C310—C311—H311	119.1
C318—N306—Zn33	120.3 (10)	C375—C374—H374	120.0
C418—N306—Zn43	117.8 (13)	C373—C374—C375	120.0 (14)
C305—N301—Zn31	122.9 (8)	C373—C374—H374	120.0
C301—N301—Zn31	120.7 (7)	C375—C376—H376	120.4
C301—N301—C305	116.2 (9)	C377—C376—C375	119.1 (13)
C330—N311—Zn31^iv	121.2 (7)	C377—C376—H376	120.4
C330—N311—C329	116.9 (10)	N325—C373—C374	121.2 (15)
C329—N311—Zn31^iv	121.7 (9)	N325—C373—H373	119.4
C336—N312—Zn34	121.1 (9)	C374—C373—H373	119.4
C336—N312—C332	115.7 (12)	N306—C318—H318	118.3
C332—N312—Zn34	123.2 (9)	C317—C318—N306	123.4 (16)
C308—N304—C307	115.7 (9)	C317—C318—H318	118.3
C380—N326—C378	114.8 (9)	C399—C400—H400	122.2
C360—N320—C362	115.9 (10)	C399—C400—C401	116 (2)
C319—N307—Zn33	122.7 (10)	C401—C400—H400	122.2
C319—N307—C323	118.2 (11)	C321—C322—H322	120.8
C319—N307—Zn43	125.4 (11)	C321—C322—C323	118.4 (15)
C319—N307—Zn53	111.7 (17)	C323—C322—H322	120.8
C323—N307—Zn33	118.4 (9)	N330—C386—C387	124.1 (12)
C323—N307—Zn43	115.7 (9)	N330—C386—H386	117.9
C323—N307—Zn53	129.1 (18)	C387—C386—H386	117.9
C378—N327—C379	113.9 (9)	N336—C404—H404	119.7
C396—N333—C397	114.8 (12)	N336—C404—C405	120.6 (17)
C312—N305—Zn32	117.0 (8)	C405—C404—H404	119.7
C312—N305—Zn42	129.7 (12)	N336—C408—H408	117.9
C311—N305—Zn32	124.4 (8)	N336—C408—C407	124.2 (15)
C311—N305—C312	118.7 (10)	C407—C408—H408	117.9
C311—N305—Zn42	111.4 (12)	C316—C317—H317	120.2
C349—C345—C343	120.8 (9)	C318—C317—C316	119.7 (16)
C349—C345—C346	117.8 (9)	C318—C317—H317	120.2
C346—C345—C343	121.4 (9)	N317—C347—C346	121.5 (11)
N316—C344—N314	125.0 (8)	N317—C347—H347	119.2
N316—C344—C352	117.4 (8)	C346—C347—H347	119.2
N314—C344—C352	117.6 (8)	N307—C323—C322	122.9 (14)
N321—C360—C357	115.8 (11)	N307—C323—H323	118.6
N320—C360—N321	125.8 (10)	C322—C323—H323	118.6
N320—C360—C357	118.4 (9)	N324—C368—H368	118.9
C331—C327—C325	121.3 (11)	C369—C368—N324	122.3 (17)
C328—C327—C325	122.0 (10)	C369—C368—H368	118.9
C328—C327—C331	116.8 (10)	C406—C407—H407	120.1
C361—N322—C362	115.8 (10)	C408—C407—C406	119.8 (15)
N309—C324—C321	115.7 (11)	C408—C407—H407	120.1
N308—C324—N309	126.5 (10)	N324—C372—H372	120.6
N308—C324—C321	117.8 (10)	N324—C372—C371	118.7 (18)
C397—N334—C398	117.1 (12)	C371—C372—H372	120.6
N309—C325—C327	118.0 (11)	C363—C367—H367	120.6
N310—C325—N309	124.7 (10)	C366—C367—C363	118.8 (15)
N310—C325—C327	117.3 (9)	C366—C367—H367	120.6
C391—N331—Zn39	124.7 (11)	C370—C369—H369	119.0
C391—N331—Zn49	121.6 (11)	C368—C369—C370	122.0 (16)
C391—N331—Zn59	140 (2)	C368—C369—H369	119.0
C391—N331—C395	117.9 (13)	N323—C366—H366	118.7
C395—N331—Zn49	120.5 (10)	C367—C366—N323	122.7 (12)
N308—C326—C334	117.6 (10)	C367—C366—H366	118.7
N310—C326—N308	125.7 (11)	N329—C483—H483	119.2
N310—C326—C334	116.6 (10)	C482—C483—N329	122 (2)
C353—C352—C344	121.0 (8)	C482—C483—H483	119.2
C353—C352—C351	118.2 (9)	C402—N335—Zn38^i	132 (2)
C351—C352—C344	120.8 (9)	C402—N335—Zn48^i	104 (2)
N316—C343—C345	117.4 (8)	C402—N335—C401	115.7 (18)
N315—C343—N316	123.4 (8)	C401—N335—Zn38^i	112 (2)
N315—C343—C345	119.1 (8)	C401—N335—Zn48^i	140 (2)
C398—N332—C396	114.7 (11)	C381—C482—H482	120.5
C404—N336—Zn32^vi	118.3 (12)	C483—C482—C381	119 (2)
C404—N336—C408	118.4 (15)	C483—C482—H482	120.5
C404—N336—Zn42^vi	130.0 (14)	C402—C403—C399	120 (2)
C408—N336—Zn32^vi	122.8 (11)	C402—C403—H403	119.9
C408—N336—Zn42^vi	111.5 (13)	C399—C403—H403	119.9
N321—C361—C363	116.0 (10)	N329—Zn48—I416	115.8 (6)
N322—C361—N321	126.0 (10)	N329—Zn48—I415	97.4 (6)
N322—C361—C363	117.9 (10)	N335^iv—Zn48—N329	95.7 (6)
C333—C334—C326	121.4 (10)	N335^iv—Zn48—I416	120.3 (10)
C333—C334—C335	116.6 (13)	N335^iv—Zn48—I415	95.1 (9)
C335—C334—C326	122.0 (11)	I416—Zn48—I415	126.1 (4)
N314—C342—C339	117.9 (8)	N318—Zn45—N319	100.6 (6)
N315—C342—N314	124.4 (9)	N318—Zn45—I409	106.5 (6)
N315—C342—C339	117.6 (8)	N318—Zn45—I410	108.1 (5)
C390—N330—Zn39	121.6 (9)	N319—Zn45—I409	108.5 (6)
C390—N330—Zn49	124.9 (10)	N319—Zn45—I410	109.1 (5)
C390—N330—Zn59	111 (3)	I409—Zn45—I410	122.0 (5)
C386—N330—Zn39	121.4 (9)	N323—Zn46—I411	109.1 (7)
C386—N330—C390	116.8 (11)	N323—Zn46—I412	104.3 (7)
C386—N330—Zn49	118.1 (9)	N317^ii—Zn46—N323	104.7 (10)
C386—N330—Zn59	132 (3)	N317^ii—Zn46—I411	104.5 (8)
C356—C357—C360	121.0 (9)	N317^ii—Zn46—I412	109.8 (8)
C356—C357—C358	118.4 (11)	I411—Zn46—I412	123.2 (9)
C358—C357—C360	120.6 (11)	N325—Zn47—I413	120.2 (6)
N317—C348—H348	118.5	N325—Zn47—I414	95.1 (6)
N317—C348—C349	123.0 (10)	N324—Zn47—N325	102.2 (6)
C349—C348—H348	118.5	N324—Zn47—I413	120.3 (7)
C339—C340—H340	120.9	N324—Zn47—I414	91.6 (6)
C341—C340—H340	120.9	I413—Zn47—I414	121.3 (5)
C341—C340—C339	118.2 (9)	C12A—O3A—C15A	118.9 (15)
C327—C331—H331	120.3	C6A—C1A—H1A	119.8
C330—C331—C327	119.5 (12)	C2A—C1A—H1A	119.8
C330—C331—H331	120.3	C2A—C1A—C6A	120.4 (10)
C340—C339—C342	122.1 (8)	C8A—O2A—C14A	117.9 (15)
C338—C339—C342	119.9 (9)	C13A—O1A—H1AA	109.5
C338—C339—C340	117.9 (9)	O3A—C12A—C11A	124.5 (13)
C304—C303—C306	120.9 (9)	O3A—C12A—C7A	115.4 (10)
C302—C303—C306	121.3 (10)	C11A—C12A—C7A	120.1 (13)
C302—C303—C304	117.7 (10)	C8A—C9A—H9A	120.7
C357—C356—H356	120.0	C10A—C9A—H9A	120.7
C355—C356—C357	120.0 (11)	C10A—C9A—C8A	118.6 (14)
C355—C356—H356	120.0	C1A—C6A—H6A	119.5
N303—C306—N302	124.9 (9)	C5A—C6A—C1A	121.1 (10)
N303—C306—C303	118.8 (9)	C5A—C6A—H6A	119.5
N302—C306—C303	116.3 (9)	C6A—C5A—C4A	118.0 (10)
C320—C321—C324	122.9 (11)	C6A—C5A—C13A	121.2 (11)
C320—C321—C322	117.9 (12)	C4A—C5A—C13A	120.7 (11)
C322—C321—C324	119.2 (12)	O2A—C14A—H14A	109.5
C377—N325—Zn37	124.1 (9)	O2A—C14A—H14B	109.5
C377—N325—Zn47	102.7 (9)	O2A—C14A—H14C	109.5
C373—N325—Zn37	115.2 (10)	H14A—C14A—H14B	109.5
C373—N325—C377	120.7 (12)	H14A—C14A—H14C	109.5
C373—N325—Zn47	136.3 (11)	H14B—C14A—H14C	109.5
C315—C316—C308	122.8 (9)	C5A—C4A—C7A	119.7 (11)
C315—C316—C317	117.1 (13)	C3A—C4A—C5A	120.4 (10)
C315—C316—C417	116.4 (15)	C3A—C4A—C7A	119.9 (11)
C317—C316—C308	119.5 (11)	C9A—C8A—O2A	122.8 (14)
C417—C316—C308	119.0 (13)	C9A—C8A—C7A	122.0 (15)
N311—C330—C331	123.7 (10)	C7A—C8A—O2A	115.3 (11)
N311—C330—H330	118.2	C12A—C11A—H11A	119.9
C331—C330—H330	118.2	C10A—C11A—C12A	120.2 (13)
C384—N329—Zn38	124.6 (8)	C10A—C11A—H11A	119.9
C384—N329—C483	115.0 (16)	O3A—C15A—H15A	109.5
C384—N329—Zn48	113.2 (9)	O3A—C15A—H15B	109.5
C384—N329—C383	117.1 (13)	O3A—C15A—H15C	109.5
C483—N329—Zn38	120.3 (14)	H15A—C15A—H15B	109.5
C383—N329—Zn48	129.7 (12)	H15A—C15A—H15C	109.5
N302—C308—C316	119.0 (10)	H15B—C15A—H15C	109.5
N304—C308—N302	124.7 (9)	C12A—C7A—C4A	120.8 (11)
N304—C308—C316	116.2 (9)	C8A—C7A—C12A	118.1 (13)
N313—C341—C340	124.1 (10)	C8A—C7A—C4A	121.0 (12)
N313—C341—H341	118.0	C1A—C2A—H2A	120.3
C340—C341—H341	118.0	C1A—C2A—C3A	119.5 (11)
N328—C379—N327	125.2 (10)	C3A—C2A—H2A	120.3
N328—C379—C381	117.2 (10)	O1A—C13A—C5A	114.0 (12)
N327—C379—C381	117.6 (9)	O1A—C13A—H13A	108.8
N307—C319—H319	118.6	O1A—C13A—H13B	108.8
N307—C319—C320	122.8 (14)	C5A—C13A—H13A	108.8
C320—C319—H319	118.6	C5A—C13A—H13B	108.8
N333—C397—C399	118.0 (14)	H13A—C13A—H13B	107.7
N334—C397—N333	123.1 (11)	N318—Zn55—I509	124 (3)
N334—C397—C399	118.8 (13)	N318—Zn55—I510	97 (2)
N319—C355—H355	119.3	I509—Zn55—I510	124 (3)
C356—C355—N319	121.4 (12)	N305—Zn42—I403	115.2 (10)
C356—C355—H355	119.3	N305—Zn42—I404	99.9 (8)
C364—C363—C361	122.6 (10)	N336^iii—Zn42—N305	104.0 (9)
C364—C363—C367	117.0 (11)	N336^iii—Zn42—I403	117.9 (11)
C367—C363—C361	120.2 (13)	N336^iii—Zn42—I404	98.1 (11)
C310—C309—C307	123.4 (10)	I403—Zn42—I404	118.7 (10)
C313—C309—C307	118.5 (9)	N306—Zn43—I406	107.2 (6)
C313—C309—C310	118.1 (10)	N306—Zn43—I405	105.5 (6)
N303—C307—C309	118.7 (9)	N307—Zn43—N306	99.7 (5)
N304—C307—N303	124.7 (10)	N307—Zn43—I406	105.2 (6)
N304—C307—C309	116.4 (9)	N307—Zn43—I405	104.8 (6)
N320—C362—C370	118.1 (11)	I405—Zn43—I406	130.3 (5)
N322—C362—N320	123.1 (12)	N306—Zn53—I506	103 (3)
N322—C362—C370	118.8 (10)	N306—Zn53—I505	117 (4)
C352—C353—H353	119.6	N307—Zn53—N306	104 (3)
C352—C353—C354	120.9 (9)	N307—Zn53—I506	105 (3)
C354—C353—H353	119.6	N307—Zn53—I505	115 (4)
C387—C388—C380	121.4 (11)	I505—Zn53—I506	112 (3)
C387—C388—C389	118.8 (12)	C370—C371—C372	121.9 (16)
C389—C388—C380	119.8 (10)	C370—C371—H371	119.1
N318—C350—H350	118.3	C372—C371—H371	119.1
N318—C350—C351	123.3 (9)	C4A—C3A—C2A	120.6 (10)
C351—C350—H350	118.3	C4A—C3A—H3A	119.7
N313—C337—H337	118.3	C2A—C3A—H3A	119.7
N313—C337—C338	123.3 (10)	C400—C401—H401	116.8
C338—C337—H337	118.3	N335—C401—C400	126 (2)
N301—C305—H305	118.2	N335—C401—H401	116.8
C304—C305—N301	123.6 (11)	C406—C405—C404	120.5 (15)
C304—C305—H305	118.2	C406—C405—H405	119.7
C368—N324—Zn37	124.9 (11)	C404—C405—H405	119.7
C368—N324—Zn47	108.1 (12)	C9A—C10A—H10A	119.6
C372—N324—Zn37	115.3 (12)	C11A—C10A—C9A	120.8 (13)
C372—N324—C368	119.7 (15)	C11A—C10A—H10A	119.6
C372—N324—Zn47	130.9 (12)	N331—Zn49—I418	106.3 (8)
N323—C365—H365	118.7	N331—Zn49—I417	108.8 (7)
N323—C365—C364	122.5 (13)	N330—Zn49—N331	103.2 (7)
C364—C365—H365	118.7	N330—Zn49—I418	106.8 (7)
C316—C315—H315	120.5	N330—Zn49—I417	106.4 (8)
C316—C315—C314	118.9 (10)	I417—Zn49—I418	123.5 (7)
C314—C315—H315	120.5	N331—Zn59—N330	99 (4)
C352—C351—C350	118.9 (9)	N331—Zn59—I518	118 (4)
C352—C351—H351	120.5	N331—Zn59—I517	97 (4)
C350—C351—H351	120.5	N330—Zn59—I518	117 (4)
N333—C396—N332	126.2 (12)	N330—Zn59—I517	93 (3)
N333—C396—C393	116.8 (13)	I518—Zn59—I517	127 (5)
N332—C396—C393	117.0 (11)	N331—C395—H395	119.1
N328—C380—C388	115.7 (10)	C394—C395—N331	121.8 (16)
N326—C380—N328	124.1 (10)	C394—C395—H395	119.1
N326—C380—C388	120.1 (10)	C393—C394—H394	119.8
N301—C301—H301	118.1	C395—C394—C393	120.4 (17)
N301—C301—C302	123.7 (10)	C395—C394—H394	119.8
C302—C301—H301	118.1	N329—C383—H383	119.8
C321—C320—C319	119.6 (12)	C382—C383—N329	120.5 (19)
C321—C320—H320	120.2	C382—C383—H383	119.8
C319—C320—H320	120.2	C381—C382—H382	119.7
N318—C354—C353	120.9 (11)	C383—C382—C381	120.7 (18)
N318—C354—H354	119.5	C383—C382—H382	119.7
C353—C354—H354	119.5	C316—C417—H417	120.3
N311—C329—H329	118.5	C418—C417—C316	119 (2)
N311—C329—C328	123.0 (12)	C418—C417—H417	120.3
C328—C329—H329	118.5	N306—C418—H418	118.2
C345—C349—C348	118.6 (9)	C417—C418—N306	124 (2)
C345—C349—H349	120.7	C417—C418—H418	118.2
C348—C349—H349	120.7
Zn31—N301—C305—C304	171.9 (11)	C307—C309—C313—C312	179.0 (14)
Zn31—N301—C301—C302	−172.7 (11)	C362—N320—C360—N321	3.4 (15)
Zn31^iv—N311—C330—C331	−172.1 (8)	C362—N320—C360—C357	−177.1 (9)
Zn31^iv—N311—C329—C328	173.3 (10)	C362—N322—C361—N321	0.3 (17)
Zn35—N318—C350—C351	−179.8 (11)	C362—N322—C361—C363	178.5 (10)
Zn35—N318—C354—C353	176.3 (12)	C362—C370—C369—C368	177 (2)
Zn35—N319—C355—C356	−172.8 (8)	C362—C370—C371—C372	−178.8 (19)
Zn35—N319—C359—C358	175.5 (10)	C353—C352—C351—C350	−1.6 (19)
Zn34—N313—C341—C340	−178.4 (10)	C388—C387—C386—N330	1 (3)
Zn34—N313—C337—C338	−179 (1)	C350—N318—C354—C353	0 (2)
Zn34—N312—C336—C335	179.0 (12)	C337—N313—C341—C340	3 (2)
Zn34—N312—C332—C333	−175.6 (11)	C305—N301—C301—C302	3 (2)
Zn36—N323—C365—C364	−177.0 (12)	N324—C368—C369—C370	6 (4)
Zn36—N323—C366—C367	177.9 (16)	N324—C372—C371—C370	−1 (4)
Zn36^v—N317—C348—C349	−171.4 (10)	C365—N323—C366—C367	4 (3)
Zn36^v—N317—C347—C346	174.3 (14)	C315—C316—C308—N302	11 (2)
Zn39—N331—C391—C392	178.3 (13)	C315—C316—C308—N304	−171.7 (13)
Zn39—N330—C390—C389	176.9 (12)	C315—C316—C317—C318	10 (6)
Zn39—N330—C386—C387	−177.9 (14)	C315—C316—C417—C418	−15 (6)
Zn33—N306—C314—C315	−169.3 (11)	C351—C352—C353—C354	−2 (2)
Zn33—N306—C318—C317	171 (3)	C396—N333—C397—N334	−4.3 (17)
Zn33—N307—C319—C320	171.0 (9)	C396—N333—C397—C399	172.3 (12)
Zn33—N307—C323—C322	−173.0 (13)	C396—N332—C398—N334	−2 (2)
Zn32—N305—C312—C313	176.5 (12)	C396—N332—C398—C406	176.4 (13)
Zn32—N305—C311—C310	−178.5 (11)	C396—C393—C392—C391	177.5 (16)
Zn32^vi—N336—C404—C405	−176.5 (16)	C396—C393—C394—C395	−179 (2)
Zn32^vi—N336—C408—C407	172.8 (18)	C380—N328—C379—N327	−1.0 (18)
Zn37—N325—C377—C376	179.2 (11)	C380—N328—C379—C381	178.1 (11)
Zn37—N325—C373—C374	178.8 (14)	C380—N326—C378—N327	0.6 (19)
Zn37—N324—C368—C369	172.1 (18)	C380—N326—C378—C375	−174.0 (11)
Zn37—N324—C372—C371	−174.9 (18)	C380—C388—C387—C386	−179.7 (15)
Zn38—N329—C384—C385	−163.7 (12)	C380—C388—C389—C390	178.8 (13)
Zn38—N329—C483—C482	158 (4)	C301—N301—C305—C304	−3 (2)
Zn38^i—N335—C401—C400	−174.2 (13)	C320—C321—C322—C323	−4 (2)
N316—C344—C352—C353	3.1 (17)	C354—N318—C350—C351	−4 (2)
N316—C344—C352—C351	−178.2 (11)	C329—N311—C330—C331	3.8 (15)
N309—C324—C321—C320	−0.7 (14)	C349—C345—C343—N316	−6.4 (17)
N309—C324—C321—C322	−179.5 (11)	C349—C345—C343—N315	171.6 (11)
N321—C360—C357—C356	−14.9 (14)	C349—C345—C346—C347	0 (2)
N321—C360—C357—C358	164.2 (10)	C381—C385—C384—N329	−3 (2)
N321—C361—C363—C364	−24.1 (16)	C304—C303—C306—N303	179.9 (12)
N321—C361—C363—C367	150.8 (13)	C304—C303—C306—N302	−0.1 (18)
N308—C324—C321—C320	−179.3 (9)	C304—C303—C302—C301	1 (2)
N308—C324—C321—C322	2.0 (15)	C378—N326—C380—N328	2.6 (18)
N308—C326—C334—C333	−23.2 (15)	C378—N326—C380—C388	−178.3 (11)
N308—C326—C334—C335	159.9 (12)	C378—N327—C379—N328	3.6 (18)
N314—C344—C352—C353	−174.6 (11)	C378—N327—C379—C381	−175.4 (11)
N314—C344—C352—C351	4.1 (17)	C378—C375—C374—C373	−177.5 (15)
N314—C342—C339—C340	−12.4 (17)	C378—C375—C376—C377	175.6 (13)
N314—C342—C339—C338	164.9 (12)	C364—C363—C367—C366	−3 (2)
N315—C342—C339—C340	171.3 (11)	C375—C374—C373—N325	3 (3)
N315—C342—C339—C338	−11.4 (17)	C398—N334—C397—N333	1.1 (18)
N310—C326—C334—C333	158.1 (11)	C398—N334—C397—C399	−175.5 (12)
N310—C326—C334—C335	−18.8 (16)	C398—N332—C396—N333	−1 (2)
N323—C365—C364—C363	−1 (2)	C398—N332—C396—C393	177.1 (13)
N318—C350—C351—C352	5 (2)	C398—C406—C407—C408	−179.4 (19)
N319—C359—C358—C357	−3 (2)	C398—C406—C405—C404	176.1 (18)
N328—C379—C381—C385	1.9 (19)	C312—N305—C311—C310	1 (2)
N328—C379—C381—C482	−165 (4)	C333—C334—C335—C336	3 (2)
N328—C379—C381—C382	172 (3)	C328—C327—C325—N309	−3.9 (14)
N313—C337—C338—C339	−2 (2)	C328—C327—C325—N310	173.3 (10)
N317—C348—C349—C345	−4 (2)	C328—C327—C331—C330	−1.2 (15)
N306—C318—C317—C316	−1 (5)	C390—N330—C386—C387	−1 (3)
N301—C305—C304—C303	3 (2)	C314—N306—C318—C317	−10 (6)
N301—C301—C302—C303	−2 (2)	C314—N306—C418—C417	13 (6)
N311—C329—C328—C327	−1 (2)	C302—C303—C306—N303	4.0 (18)
N312—C336—C335—C334	−3 (2)	C302—C303—C306—N302	−176.0 (12)
N326—C378—C375—C374	−179.2 (13)	C302—C303—C304—C305	−2 (2)
N326—C378—C375—C376	5 (2)	C359—N319—C355—C356	2.5 (15)
N320—C360—C357—C356	165.6 (10)	C385—C381—C482—C483	5 (6)
N320—C360—C357—C358	−15.3 (15)	C385—C381—C382—C383	−8 (5)
N320—C362—C370—C369	15 (2)	C402—N335—C401—C400	0 (3)
N320—C362—C370—C371	−162.7 (15)	C310—C309—C307—N303	5.9 (19)
N307—C319—C320—C321	−1.3 (17)	C310—C309—C307—N304	−168.8 (13)
N327—C379—C381—C385	−178.9 (13)	C310—C309—C313—C312	−1 (2)
N327—C379—C381—C482	14 (4)	C313—C309—C307—N303	−174.2 (12)
N327—C379—C381—C382	−9 (3)	C313—C309—C307—N304	11.1 (18)
N327—C378—C375—C374	5.6 (19)	C313—C309—C310—C311	−1 (2)
N327—C378—C375—C376	−170.0 (13)	C336—N312—C332—C333	5 (2)
N333—C397—C399—C400	−13.6 (19)	C346—C345—C343—N316	173.4 (13)
N333—C397—C399—C403	161.9 (15)	C346—C345—C343—N315	−8.5 (19)
N333—C396—C393—C392	−13 (2)	C346—C345—C349—C348	2.7 (19)
N333—C396—C393—C394	162.8 (18)	C399—C400—C401—N335	−1 (3)
N305—C312—C313—C309	3 (2)	C332—N312—C336—C335	−1 (2)
C345—C346—C347—N317	−1 (3)	C335—C334—C333—C332	0 (2)
C344—N316—C343—N315	3.7 (17)	C391—N331—C395—C394	0 (4)
C344—N316—C343—C345	−178.4 (10)	C387—C388—C380—N328	−178.3 (14)
C344—N314—C342—N315	3.7 (16)	C387—C388—C380—N326	3 (2)
C344—N314—C342—C339	−172.3 (10)	C387—C388—C389—C390	−1 (2)
C344—C352—C353—C354	176.9 (13)	C389—C388—C380—N328	1.7 (19)
C344—C352—C351—C350	179.7 (12)	C389—C388—C380—N326	−177.5 (13)
C360—N321—C361—N322	3.8 (15)	C389—C388—C387—C386	0 (2)
C360—N321—C361—C363	−174.5 (9)	C358—C357—C356—C355	−2.2 (16)
C360—N320—C362—N322	1.4 (16)	C384—N329—C483—C482	−27 (6)
C360—N320—C362—C370	−178.6 (10)	C384—N329—C383—C382	17 (4)
C360—C357—C356—C355	177.0 (9)	C377—N325—C373—C374	−2 (3)
C360—C357—C358—C359	−174.7 (11)	C392—C393—C394—C395	−2 (4)
C327—C331—C330—N311	−2.0 (15)	C311—N305—C312—C313	−3 (2)
N322—C361—C363—C364	157.5 (12)	C374—C375—C376—C377	0 (2)
N322—C361—C363—C367	−27.6 (17)	C376—C375—C374—C373	−2 (2)
N322—C362—C370—C369	−164.6 (16)	C373—N325—C377—C376	0 (2)
N322—C362—C370—C371	17 (2)	C318—N306—C314—C315	11 (5)
C324—N309—C325—N310	−0.6 (13)	C400—C399—C403—C402	0 (3)
C324—N309—C325—C327	176.4 (8)	C322—C321—C320—C319	2.9 (17)
C324—N308—C326—N310	−1.0 (14)	C386—N330—C390—C389	0 (2)
C324—N308—C326—C334	−179.7 (8)	C404—N336—C408—C407	0 (3)
C324—C321—C320—C319	−175.9 (10)	C408—N336—C404—C405	−4 (3)
C324—C321—C322—C323	174.5 (13)	C317—C316—C308—N302	−160 (5)
N334—C397—C399—C400	163.2 (13)	C317—C316—C308—N304	17 (5)
N334—C397—C399—C403	−21 (2)	C317—C316—C315—C314	−9 (5)
N334—C398—C406—C407	15 (2)	C347—N317—C348—C349	2 (2)
N334—C398—C406—C405	−166.8 (17)	C323—N307—C319—C320	1.1 (18)
C325—N309—C324—N308	3.3 (13)	C323—N307—Zn53—N306	65 (3)
C325—N309—C324—C321	−175.1 (8)	C323—N307—Zn53—I506	−43 (5)
C325—N310—C326—N308	3.3 (14)	C323—N307—Zn53—I505	−166 (2)
C325—N310—C326—C334	−178.1 (8)	C368—N324—C372—C371	1 (3)
C325—C327—C331—C330	178.5 (9)	C407—C406—C405—C404	−6 (3)
C325—C327—C328—C329	−177.4 (11)	C372—N324—C368—C369	−4 (4)
N331—C391—C392—C393	0 (3)	C367—C363—C364—C365	4 (2)
N331—C395—C394—C393	2 (4)	C369—C370—C371—C372	3 (3)
C326—N308—C324—N309	−2.5 (14)	C366—N323—C365—C364	−3 (2)
C326—N308—C324—C321	175.9 (8)	C483—N329—C384—C385	21 (4)
C326—N310—C325—N309	−2.4 (13)	N335—C402—C403—C399	−1 (4)
C326—N310—C325—C327	−179.4 (8)	C482—C381—C385—C384	−10 (4)
C326—C334—C333—C332	−177.2 (12)	C403—C402—N335—Zn38^i	173.6 (16)
C326—C334—C335—C336	−179.6 (12)	C403—C402—N335—Zn48^i	177 (2)
C352—C353—C354—N318	3 (2)	C403—C402—N335—C401	1 (4)
C343—N316—C344—N314	−1.8 (17)	C403—C399—C400—C401	1 (2)
C343—N316—C344—C352	−179.4 (10)	Zn48—N329—C384—C385	166.4 (12)
C343—N315—C342—N314	−2.1 (17)	Zn48—N329—C383—C382	−161 (2)
C343—N315—C342—C339	173.9 (10)	Zn48^i—N335—C401—C400	−174.3 (13)
C343—C345—C349—C348	−177.4 (11)	Zn45—N318—C350—C351	−178.1 (11)
C343—C345—C346—C347	179.9 (14)	Zn45—N318—C354—C353	174.5 (12)
N332—C396—C393—C392	168.1 (15)	Zn45—N319—C355—C356	−172.4 (8)
N332—C396—C393—C394	−16 (2)	Zn45—N319—C359—C358	174.9 (10)
N332—C398—C406—C407	−163.7 (17)	Zn46—N323—C365—C364	−175.3 (13)
N332—C398—C406—C405	14 (2)	Zn46—N323—C366—C367	176.9 (17)
N336—C404—C405—C406	7 (3)	Zn46^v—N317—C348—C349	−174.3 (10)
N336—C408—C407—C406	0 (4)	Zn46^v—N317—C347—C346	176.9 (14)
C361—N321—C360—N320	−5.7 (14)	Zn47—N325—C377—C376	175.3 (13)
C361—N321—C360—C357	174.8 (8)	Zn47—N325—C373—C374	−175.2 (13)
C361—N322—C362—N320	−3.0 (17)	Zn47—N324—C368—C369	−172 (2)
C361—N322—C362—C370	177.0 (11)	Zn47—N324—C372—C371	166.6 (16)
C361—C363—C364—C365	178.8 (12)	O3A—C12A—C11A—C10A	−179.6 (17)
C361—C363—C367—C366	−178.1 (15)	O3A—C12A—C7A—C4A	4 (2)
C334—C333—C332—N312	−4 (2)	O3A—C12A—C7A—C8A	−178.7 (14)
C342—N314—C344—N316	−1.6 (16)	C1A—C6A—C5A—C4A	0 (2)
C342—N314—C344—C352	175.9 (10)	C1A—C6A—C5A—C13A	179.7 (16)
C342—N315—C343—N316	−1.8 (17)	C1A—C2A—C3A—C4A	−2 (2)
C342—N315—C343—C345	−179.7 (10)	O2A—C8A—C7A—C12A	−179.4 (14)
C342—C339—C338—C337	−176.1 (12)	O2A—C8A—C7A—C4A	−2 (2)
N330—C390—C389—C388	1 (2)	C12A—C11A—C10A—C9A	−4 (3)
C357—C356—C355—N319	−1.3 (16)	C9A—C8A—C7A—C12A	0 (3)
C348—N317—C347—C346	1 (2)	C9A—C8A—C7A—C4A	177.0 (15)
C340—C339—C338—C337	1 (2)	C6A—C1A—C2A—C3A	1 (2)
C331—C327—C325—N309	176.3 (9)	C6A—C5A—C4A—C7A	177.7 (13)
C331—C327—C325—N310	−6.5 (13)	C6A—C5A—C4A—C3A	−1 (2)
C331—C327—C328—C329	2.4 (17)	C6A—C5A—C13A—O1A	20 (2)
C339—C340—C341—N313	−3 (2)	C5A—C4A—C7A—C12A	−74 (2)
C356—C357—C358—C359	4.5 (18)	C5A—C4A—C7A—C8A	109.4 (17)
C306—N303—C307—N304	−0.6 (18)	C5A—C4A—C3A—C2A	2 (2)
C306—N303—C307—C309	−174.8 (11)	C14A—O2A—C8A—C9A	6 (2)
C306—N302—C308—N304	2.0 (18)	C14A—O2A—C8A—C7A	−174.5 (15)
C306—N302—C308—C316	178.8 (11)	C4A—C5A—C13A—O1A	−160.4 (15)
C306—C303—C304—C305	−178.0 (12)	C8A—C9A—C10A—C11A	3 (3)
C306—C303—C302—C301	177.4 (12)	C11A—C12A—C7A—C4A	−177.8 (15)
C321—C322—C323—N307	4 (3)	C11A—C12A—C7A—C8A	−1 (2)
N325—C377—C376—C375	1 (2)	C15A—O3A—C12A—C11A	9 (3)
C316—C315—C314—N306	−2 (2)	C15A—O3A—C12A—C7A	−172.9 (18)
C316—C417—C418—N306	0 (6)	C7A—C12A—C11A—C10A	3 (3)
C330—N311—C329—C328	−2.5 (18)	C7A—C4A—C3A—C2A	−176.9 (12)
N329—C483—C482—C381	14 (7)	C2A—C1A—C6A—C5A	0 (2)
N329—C383—C382—C381	−7 (5)	C13A—C5A—C4A—C7A	−2 (2)
C308—N302—C306—N303	−5.5 (18)	C13A—C5A—C4A—C3A	179.4 (15)
C308—N302—C306—C303	174.5 (10)	Zn55—N318—C350—C351	−156 (2)
C308—N304—C307—N303	−2.5 (18)	Zn55—N318—C354—C353	150.1 (19)
C308—N304—C307—C309	171.9 (11)	Zn42—N305—C312—C313	−176.9 (15)
C308—C316—C315—C314	179.6 (13)	Zn42—N305—C311—C310	176.0 (14)
C308—C316—C317—C318	−178 (2)	Zn42^vi—N336—C404—C405	174.1 (18)
C308—C316—C417—C418	−180 (3)	Zn42^vi—N336—C408—C407	−178 (2)
C341—N313—C337—C338	0 (2)	Zn43—N306—C314—C315	−173.0 (11)
C341—C340—C339—C342	178.1 (11)	Zn43—N306—C418—C417	175 (3)
C341—C340—C339—C338	0.8 (18)	Zn43—N307—C319—C320	171.3 (9)
C379—N328—C380—N326	−2.4 (18)	Zn43—N307—C323—C322	−173.8 (14)
C379—N328—C380—C388	178.5 (11)	Zn53—N306—C314—C315	−161 (2)
C379—N327—C378—N326	−3.5 (18)	Zn53—N307—C319—C320	171 (3)
C379—N327—C378—C375	171.2 (11)	Zn53—N307—C323—C322	−170 (3)
C379—C381—C385—C384	−176.9 (13)	C371—C370—C369—C368	−5 (3)
C379—C381—C482—C483	172 (3)	C3A—C4A—C7A—C12A	105.3 (17)
C379—C381—C382—C383	−178 (3)	C3A—C4A—C7A—C8A	−71.6 (19)
C319—N307—C323—C322	−3 (2)	C405—C406—C407—C408	3 (3)
C319—N307—Zn53—N306	−103.4 (18)	C10A—C9A—C8A—O2A	178.2 (16)
C319—N307—Zn53—I506	149 (2)	C10A—C9A—C8A—C7A	−1 (3)
C319—N307—Zn53—I505	26 (4)	Zn49—N331—C391—C392	−179.5 (13)
C397—N333—C396—N332	5 (2)	Zn49—N331—C395—C394	179 (2)
C397—N333—C396—C393	−173.9 (12)	Zn49—N330—C390—C389	175.0 (13)
C397—N334—C398—N332	2 (2)	Zn49—N330—C386—C387	−176.4 (15)
C397—N334—C398—C406	−176.3 (12)	Zn59—N331—C391—C392	172 (5)
C397—C399—C400—C401	176.7 (13)	Zn59—N330—C390—C389	−171 (3)
C397—C399—C403—C402	−176.0 (18)	Zn59—N330—C386—C387	168 (3)
C355—N319—C359—C358	0.0 (18)	C395—N331—C391—C392	−1 (3)
C363—C367—C366—N323	−1 (3)	C394—C393—C392—C391	1 (3)
C309—C310—C311—N305	1 (2)	C383—N329—C384—C385	−12 (3)
C307—N303—C306—N302	4.8 (18)	C382—C381—C385—C384	13 (3)
C307—N303—C306—C303	−175.2 (11)	C417—C316—C308—N302	175 (5)
C307—N304—C308—N302	1.7 (18)	C417—C316—C308—N304	−8 (5)
C307—N304—C308—C316	−175.2 (11)	C417—C316—C315—C314	15 (5)
C307—C309—C310—C311	179.1 (13)	C418—N306—C314—C315	−13 (5)

Symmetry codes: (i) x, −y+1, z−1/2; (ii) x, −y+2, z+1/2; (iii) x+1/2, y+1/2, z; (iv) x, −y+1, z+1/2; (v) x, −y+2, z−1/2; (vi) x−1/2, y−1/2, z.

(2',6'-dimethoxy-[1,1'-biphenyl]-2-yl)methanol (absorbed in crystalline sponge) (25_1_96b)

Crystal data

C108H72I18N36Zn9·0.7(C15H16O3)	F(000) = 18296
Mr = 4917.61	Dx = 1.355 Mg m^−3
Monoclinic, C2/c	Cu Kα radiation, λ = 1.54184 Å
a = 78.606 (2) Å	Cell parameters from 17826 reflections
b = 14.9668 (2) Å	θ = 2.2–72.3°
c = 41.6349 (6) Å	µ = 19.36 mm^−1
β = 100.127 (2)°	T = 100 K
V = 48219.6 (16) Å^3	Block, light yellow
Z = 8	0.18 × 0.17 × 0.07 mm

Data collection

Rigaku 007HF equipped with Varimax confocal mirrors and a UG2 goniometer and HyPix 6000HE detector diffractometer	44036 independent reflections
Radiation source: Rotating anode, Rigaku 007 HF	31577 reflections with I > 2σ(I)
Varimax focusing mirrors monochromator	Rint = 0.067
Detector resolution: 10 pixels mm^-1	θmax = 68.3°, θmin = 2.2°
profile data from ω–scans	h = −94→94
Absorption correction: analytical CrysAlisPro 1.171.41.89a (Rigaku Oxford Diffraction, 2020) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.	k = −18→14
Tmin = 0.080, Tmax = 0.334	l = −50→50
220686 measured reflections

Refinement

Refinement on F^2	Primary atom site location: dual
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.112	H-atom parameters constrained
wR(F^2) = 0.345	w = 1/[σ^2(Fo^2) + (0.164P)^2 + 1256.4186P] where P = (Fo^2 + 2Fc^2)/3
S = 1.05	(Δ/σ)max = 0.002
44036 reflections	Δρmax = 1.80 e Å^−3
1906 parameters	Δρmin = −1.23 e Å^−3
292 restraints

Special details

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 (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
I302	0.08617 (7)	−0.4970 (2)	−0.24110 (13)	0.0597 (12)	0.64 (2)
I316	0.45230 (15)	0.6062 (8)	0.7821 (2)	0.0856 (18)	0.4765
I318	0.44110 (2)	1.46259 (6)	0.65846 (3)	0.0857 (4)	0.9394 (19)
I317	0.44082 (2)	1.46515 (7)	0.55307 (3)	0.0894 (5)	0.9394 (19)
I315	0.39746 (9)	0.5341 (5)	0.73191 (19)	0.0776 (17)	0.4765
I305	0.10200 (3)	0.47600 (12)	−0.09119 (5)	0.0606 (4)	0.699 (3)
I313	0.42029 (10)	0.5052 (4)	0.44324 (16)	0.0906 (19)	0.4424
I304	0.12146 (6)	−0.3984 (2)	0.10097 (8)	0.0757 (13)	0.630 (19)
I303	0.06751 (7)	−0.5011 (2)	0.06762 (9)	0.0852 (13)	0.630 (19)
I301	0.13445 (7)	−0.3404 (4)	−0.24459 (12)	0.0797 (12)	0.64 (2)
I314	0.46674 (7)	0.6723 (7)	0.43234 (19)	0.0926 (19)	0.4424
I307	0.25472 (3)	0.01621 (9)	0.10388 (4)	0.1226 (6)
I306	0.10649 (4)	0.39598 (14)	0.01216 (5)	0.0782 (7)	0.699 (3)
I308	0.30224 (2)	0.17361 (13)	0.09482 (4)	0.1168 (5)
I311	0.26980 (4)	0.9910 (2)	0.24758 (9)	0.0694 (12)	0.495 (12)
I312	0.27168 (6)	0.9175 (2)	0.35086 (8)	0.0845 (12)	0.495 (12)
Zn38	0.4221 (2)	0.6414 (13)	0.7527 (3)	0.0652 (12)	0.4765
I310	0.28267 (4)	0.10814 (19)	0.44330 (7)	0.1258 (11)	0.762 (8)
I309	0.22896 (6)	0.02329 (15)	0.39851 (6)	0.1390 (14)	0.762 (8)
Zn31	0.10274 (11)	−0.3502 (4)	−0.23985 (17)	0.0492 (14)	0.64 (2)
Zn37	0.43610 (14)	0.6529 (7)	0.4434 (3)	0.0705 (6)	0.4424
Zn39	0.45249 (3)	1.40502 (10)	0.60904 (5)	0.0640 (5)	0.9394 (19)
Zn32	0.09050 (9)	−0.3819 (4)	0.07548 (14)	0.0563 (14)	0.630 (19)
Zn34	0.27143 (3)	0.16174 (15)	0.10381 (5)	0.0805 (6)
Zn33	0.11529 (6)	0.3783 (3)	−0.04289 (11)	0.0577 (10)	0.699 (3)
Zn35	0.25263 (7)	0.1367 (3)	0.41380 (10)	0.0930 (14)	0.762 (8)
Zn36	0.28205 (8)	0.8973 (4)	0.29746 (14)	0.0594 (14)	0.495 (12)
N328	0.44210 (14)	0.9425 (5)	0.63422 (19)	0.045 (2)
N327	0.43622 (15)	0.8106 (5)	0.60315 (19)	0.049 (2)
N323	0.41057 (18)	1.2582 (6)	0.2773 (2)	0.057 (3)
N326	0.44334 (16)	0.9437 (6)	0.5774 (2)	0.053 (3)
N332	0.53967 (17)	1.5355 (7)	0.6270 (2)	0.057 (3)
N329	0.42675 (17)	0.7155 (6)	0.7132 (2)	0.062 (3)
N334	0.56744 (16)	1.4848 (6)	0.6527 (2)	0.054 (3)
N330	0.45035 (17)	1.2666 (7)	0.6094 (2)	0.062 (3)
N322	0.39737 (16)	0.9781 (6)	0.3326 (2)	0.054 (3)
N302	0.10420 (16)	−0.0701 (6)	−0.1023 (2)	0.056 (3)
N333	0.54254 (17)	1.4014 (6)	0.6584 (2)	0.055 (3)
N303	0.09763 (18)	−0.2079 (6)	−0.0796 (2)	0.065 (3)
N331	0.47840 (17)	1.4214 (7)	0.6179 (3)	0.064 (3)
N315	0.26738 (17)	0.3087 (7)	0.2628 (3)	0.062 (3)
N336	0.5791 (2)	1.7763 (7)	0.6009 (3)	0.063 (3)
N314	0.27516 (16)	0.4450 (7)	0.2401 (3)	0.063 (3)
C399	0.5705 (2)	1.3497 (7)	0.6852 (3)	0.054 (3)
N325	0.43543 (18)	0.7206 (6)	0.4868 (2)	0.066 (3)
N305	0.09088 (19)	−0.3115 (7)	0.0327 (3)	0.072 (4)
N321	0.36976 (18)	1.0280 (7)	0.3083 (3)	0.063 (3)
C398	0.55641 (19)	1.5423 (7)	0.6346 (2)	0.049 (3)
O3A	0.4771 (2)	0.9704 (9)	0.2079 (3)	0.073 (4)	0.7003
N335	0.59027 (17)	1.2306 (7)	0.7269 (2)	0.054 (3)