The crystalline sponge method updated

Crystalline sponges are porous metal complexes that can absorb and orient common organic molecules in their pores and make them observable by conventional X-ray structure analysis (crystalline sponge method). In this study, all of the steps in the crystalline sponge method, including sponge crystal preparation, pore–solvent exchange, guest soaking, data collection and crystallographic analysis, are carefully examined and thoroughly optimized to provide reliable and meaningful chemical information as chemical crystallography. Major improvements in the method have been made in the guest-soaking and data-collection steps. In the soaking step, obtaining a high site occupancy of the guest is particularly important, and dominant parameters for guest soaking (e.g. temperature, time, concentration, solvents) therefore have to be optimized for every sample compound. When standard conditions do not work, a high-throughput method is useful for efficiently optimizing the soaking conditions. The X-ray experiments are also carefully re-examined. Significant improvement of the guest data quality is achieved by complete data collection at high angle regions. The appropriate disorder treatment of the most flexible ZnI₂ portions of the host framework and refinement of the solvents filling the remaining void are also particularly important for obtaining better data quality. A benchmark test for the crystalline sponge method toward an achiral molecule is proposed with a guaiazulene guest, in which the guest structure (with ∼ 100% site occupancy) is refined without applying any restraints or constraints. The obtained data quality with R_int = 0.0279 and R₁ = 0.0379 is comparable with that of current conventional crystallographic analysis for small molecules. Another benchmark test for this method toward a chiral molecule is also proposed with a santonin guest. The crystallographic data obtained [R_int = 0.0421, R₁ = 0.0312, Flack (Parsons) = −0.0071 (11)] represents the potential ability of this method for reliable absolute structure determination.

1. Introduction

As the study of molecules, chemistry is concerned with uncovering the molecular structures of compounds of interest. X-ray crystallographic analysis is the only method that provides direct information on molecular structures at the atomic level. However, this method has the intrinsic limitation that the target molecules must be crystalline, and high quality single crystals must be prepared before measurement (Blake, 2009). This limitation has often been a considerable bottle-neck for the development of molecular chemistry, in particular when the structural determination of the target compound is the major concern of the research (e.g. structural determination of isolated natural products, total synthesis studies and product analysis in new reactions). In 2013, we reported a new technique for single-crystal X-ray diffraction analysis that does not require the crystallization of samples in the sample preparation (Inokuma et al., 2013). This method, later called the crystalline sponge method (Vinogradova et al., 2014), uses crystals of porous metal complexes (Hoskins & Robson, 1989; Fujita et al., 1994; Subramanian & Zaworotko, 1995; Yaghi & Li, 1995; Kondo et al., 1997; Mori et al., 1997; Zhou & Kitagawa, 2014; Zhou et al., 2012) [crystalline sponges (Biradha & Fujita, 2002; Inokuma et al., 2010) Fig. 1] capable of absorbing guest compounds from solution in a common solvent. The guests are efficiently trapped and concentrated at several binding sites in the porous complexes, and the periodic array of the binding sites renders the absorbed guests oriented and observable by common X-ray diffraction studies (Kawano & Fujita, 2007; Biradha et al., 2002; Suh et al., 2002; Ohmori et al., 2004; Ohmori et al., 2005). Since only one tiny piece of crystal, weighing approximately 1 µg, is enough to perform the experiment, the required amount of the guest is on the nano-to-microgram order. Owing to the removal of the crystallization step from the sequential procedure of single-crystal X-ray experiments, considerable attention has been paid to the crystalline sponge method by the communities of organic synthetic chemists, natural product chemists, coordination chemists and crystallographers, as well as researchers in the pharmaceutical, agriculture and food industries. Following our report, the utility of the method has been independently demonstrated by several reports from other groups (Vinogradova et al., 2014; Ramadhar et al., 2015a,b; Sanna et al. 2015) in which the crystalline sponge method and related techniques were used to determine the structures of small molecules. Useful applications of this method for absolute structure determination (Yoshioka et al., 2015) and metabolite analysis (Zigon et al., 2015) have been recently reported by our group and others (Kamimura et al., 2013; O'Brien et al., 2014; Tashiro et al., 2012; Kubota et al., 2014; Turega et al., 2014).

Figure 1 (a) Preparation of the most potent crystalline sponge [(ZnI2)3(tpt)2·x(solvent)]n (1). (b, c) Packing views of 1 in the (b) [010] and (c) [101] directions. Solvent molecules (cyclohexane) filling the void space are omitted for clarity.

In our original report, however, the data quality of the trapped guest compounds was not very high and the use of restraints and constraints based on chemical information was necessary to refine the guest structures. This was not due to insufficient knowledge or techniques of crystallographic analysis but instead due to unoptimized experimental protocols throughout the method (Inokuma et al., 2013); the data quality depends on all the steps in the crystalline sponge method, including the synthesis of high-quality sponges, solvent exchange, guest-soaking, data collection and crystallographic refinement of the post-absorbed molecules. These steps were largely unfamiliar to all researchers and the method was still at a proof-of-concept stage. To develop the crystalline sponge method from basic science into a reliable new technology that may innovate all of the molecular sciences, much effort is needed to be put into improving the data quality. In addition, the crystallographic scope and limitations in the refinement of structures with large pores [so-called metal–organic framework (MOF) structures] should be carefully considered (Spek, 2015). Over the last 2 years, therefore, our group has made considerable efforts to improve the data quality and to uncover the crystallographic scope and limitations for the refinement of guest structures obtained using the crystalline sponge method. In this article, we describe certain improved procedures in crystal soaking and crystallography of the crystalline sponge method, without which the method cannot be used by the general working chemist. The updated methods and protocols are applied to most of the compounds reported in our original paper (Inokuma et al., 2013).

It is also important to understand that, unlike scientific principles, there are no clear right or best answers for the experimental protocols because they are highly dependent on the nature of the samples, the purpose of the analysis, and the skill or taste of the users. Recently, Clardy reported practical guidelines for our crystalline sponge method, in which some modified or improved procedures on our original method are recommended (Ramadhar et al., 2015a,b). Similar attempts to improve the original protocols that may appear in a near future by other groups are welcome. The protocols discussed here, as well as those suggested by the others, are still tentative and they should be ideally elaborated through future discussions among users and by many successful results. Nevertheless, we also emphasize that, without the procedures outlined in this paper, the crystalline sponge method cannot be generally applied by bench chemists or crystallographers.

2. Results and discussion

2.1. A standard protocol for sample preparation

After the publication of the original paper, we also published a detailed experimental protocol for the crystalline sponge method (Inokuma et al., 2013) using two standard samples, guaiazulene and 2,6-diisopropylaniline, particularly focusing on the guest-soaking step. Guaizulene is a suitable guest for the crystalline sponge method because the guest-soaking process proceeds relatively smoothly and guest inclusion is clearly indicated by the color change of the sponge crystal. The reported protocol was, however, optimized only for the two standard compounds and cannot necessarily be applied to a wide range of organic guest compounds. The soaking process must be optimized for every compound and is dependent on its molecular size, polarity, flexibility, nucleophilicity, stability, solubility and other properties. In summary, there is no universal protocol in the soaking step that can be applied to any compounds. The following discussion will be carried out based on this understanding.

Single crystal samples for the crystalline sponge method are prepared by the following steps: (1) host crystal synthesis, (2) solvent exchange and (3) inclusion of the target molecules to be analyzed. Although the detailed procedures in each step have been described in a previous paper (Inokuma et al., 2013), we have here added some new or updated procedures that have improved the method in terms of data quality, practicability and applicability.

2.1.1. [(ZnI₂)₃(tpt)₂·x(solvent)]_n as a crystalline sponge

In our original paper, two porous complexes, [(ZnI₂)₃(tpt)₂·x(solvent)]_n (1) (Biradha & Fujita, 2002) and [[Co(SCN)₂]₃(tpt)₂·x(solvent)]_n (2) (Inokuma et al., 2010) [tpt = 1,3,5-tris(4-pyridyl)triazine], were used as crystalline sponges. Regarding complex 2, absorbed guest molecules were quite prone to static disorder because they frequently lay on the symmetry elements of the cubic lattice (). In terms of practicability, we are thus currently using the less symmetric (C2/c) complex 1 in most cases as the crystalline sponge. In addition to the relatively low symmetry of the space group, complex 1 is a suitable crystalline sponge because of the following advantages in host–guest complexation in the pores: (1) The size of the pores (5 × 8 Å measured between van der Waals surfaces in the cross section projected from the b-axis) is appropriate for the accommodation of organic molecules of common sizes. (2) The tpt ligand offers flat and electron-deficient binding sites suitable for stacking with aromatic compounds and for CH–π interactions even with aliphatic compounds (Ohmori et al., 2004). (3) The cavity is rather hydrophobic and favorable for the binding of common organic molecules. (4) The I atoms in the ZnI₂ component are good hydrogen-bond acceptors and the pyridyl protons of the tpt ligand are good hydrogen-bond donors, both providing efficient binding sites through hydrogen-bonding. (5) The framework is relatively flexible and guests are often bound in the cavity by induced-fit molecular recognition. Regarding the pore size (5 × 8 Å), it does not strictly limit the size of guest to be included because the sponge framework is very flexible and guest molecules larger than the portal are often accommodated by expanding the pore size. Typical expansion of the pores by inclusion of guaiazulene and santonin is visualized in Fig. 2.

Figure 2 The crystal structures of crystalline sponges with the pores filled by (a) cyclohexane, (b) guaiazulene and (c) santonin. The wall of pores is presented with semi-transparent van der Waals surfaces colored in green. Guest-induced deformation of the pores is observed.

As previously described in detail (Inokuma et al., 2013), crystalline sponge 1 is synthesized by the layer diffusion of a methanolic solution of ZnI₂ into a PhNO₂/MeOH (v/v = 4/1) solution of the tpt ligand at room temperature in a test tube (Fig. 3). Isostructural ZnCl₂ and ZnBr₂ complexes, [(ZnCl₂)₃(tpt)₂·x(solvent)]_n (Ramadhar et al., 2015a,b; Batten & Robson, 1998; Heine et al., 2011) and [(ZnBr₂)₃(tpt)₂·x(solvent)]_n (Ramadhar et al., 2015a,b; Kawano et al., 2008) have been reported. These complexes are useful when the strong residual electron peaks around the heavy (iodine) atoms due to the termination effect from moderate data resolution obscure the weak peaks of the nearby guests.

Figure 3 Instruction for the preparation of solvent-exchanged crystalline sponge (1) which is ready to use. (a, b) ZnI2/CH3OH solution is layered on tpt/nitrobenzene solution in a set of 50 test tubes. The two-layered mixture solution is allowed to stand for 1 week to obtain single crystals of as-synthesized 1. (c) A picture of as-synthesized 1 formed in a test tube. (d) Crystals are washed with cyclohexane. (e, f) High quality crystalline sponges (rod-shaped, ∼ 100 µm-sized, and non-clacked) are chosen, transferred to vials, and (g) placed on the center of a microvial. (h) Guest compound (∼ 5 µg) is injected. (i) A needle is pierced for slow evaporation of the solvent, and the vial is kept in an incubator for guest-soaking.

2.1.2. What determines the data quality?

Unlike common X-ray structure analysis, the data quality for the guest structures in the crystalline sponge method is not simply determined by the crystal quality and X-ray experiments. We emphasize that the following issues are particularly important for obtaining high data quality: (1) smooth and complete solvent exchange in the pores, (2) high guest occupancy in the pores, (3) thorough thermodynamic equilibration of the absorbed guest, and (4) careful data collection particularly at high-angle regions. It is worth noting that tailored soaking conditions for every target guest should be designed based on the understanding of host–guest chemistry as well as on feedback from X-ray crystallographic experiments. As such, unlike for common X-ray crystal structure analysis, sophistication and craftsmanship are required not only in crystallography but also in host–guest and synthetic chemistry for successful analysis. The technique should be ideally performed (at least directed) by scientists who can survey these different fields. We recommend the guest soaking and crystal structure analysis be performed by the same researcher.

2.1.3. Solvent exchange

The pores of the as-synthesized crystalline sponge are filled with nitrobenzene, which is used as the solvent for the sponge preparation. Target guests are not efficiently absorbed into the as-synthesized sponge because nitrobenzene itself is a good guest with a high affinity to the pores. Therefore, replacing nitrobenzene with a non-interactive inert solvent is a crucial step. Typically, cyclohexane is used as the inert solvent. Pentane is useful when the guest soaking is examined at low temperature (∼ 0°C). The solvent exchanging process can be monitored by IR spectroscopy; Fig. S1 of the supporting information shows that the signal at 1346 cm^–1, assignable to nitrobenzene, almost completely disappears after soaking in cyclohexane for 1 week at 50°C. The complete solvent exchange can be confirmed by elemental analysis or even by crystallographic analysis. Single-crystal X-ray analysis confirms the presence of ordered cyclohexane molecules in the pores, which indicates successful solvent exchange (Fig. S2). After completing the solvent exchange with cyclohexane, the crystalline sponge is ready to use. Clardy reported that the solvent exchange step can be omitted if the crystalline sponge is synthesized in chloroform–methanol (Ramadhar et al., 2015a,b). This modified method gives a chloroform-filled crystalline sponge and is, therefore, probably effective only if the target compound is a better guest than chloroform or if a large excess of the target compound can be used.

The yield of high quality crystals suitable for the crystalline sponge method is actually not very high (< 5%) and, as in common single-crystal X-ray experiments, researchers often have to carefully choose the top quality crystals from many crystals under a microscope. It is rather an advantage of the crystalline sponge method that this quite inefficient step (crystal selection) can be undertaken before guest absorption. Namely, the required amount of the sample can be reduced to nano-to-microgram quantities by undertaking the crystal selection first and the guest soaking second. In this aspect, the crystalline sponge method is clearly distinguished from cocrystallization methods (Desiraju, 2007; Vishweshwar et al., 2006) such as the pioneering work of Toda (1987) who co-crystallized a crystalline host with a non-crystalline guest using host–guest interactions. In this method, high quality crystals are selected at the last step and hence a substantial amount of sample is necessary to prepare the guest-cocrystallized single crystals.

2.1.4. Guest soaking

Any guest molecules that can interact with the sponge pores better than cyclohexane can be in principle absorbed. As cyclohexane is a poor solvent for common organic compounds, the minimum amount of a good solvent such as chloroform or dichloromethane is added to dissolve the guest in the guest-soaking step. Excess of the good solvent should be avoided because it will extract the target guest from the sponge crystal. The guest-soaking process is the most crucial step and usually determines whether the method works or not, or whether the data quality is good or bad. The following discussion describes how the soaking method has been improved and elaborated on. The history of the guest-soaking step almost parallels that of the crystalline sponge method itself.

• (i) Original method: The prototype of the crystalline sponge method can be ascribed to the observation of single-crystal-to-single-crystal (SCSC) solvent exchange in the pores of porous complex (1), which we reported in 2002 (Biradha & Fujita, 2002). This facile solvent exchange occurs on simply dipping the crystals of (1) in the solvent. Similar SCSC exchange of solvents or guests in porous complexes have been reported by us and others (Kawano & Fujita, 2007; Suh et al., 2002; Kawano & Fujita, 2007; Deiters et al., 2005; Li et al., 2009). Meanwhile, discrete M₆L₄ cages that possess a cavity surrounded by the same tpt ligand used in (1) show remarkable guest binding properties in aqueous solution (Kusukawa & Fujita, 1998; Yoshizawa et al., 2009). Inspired by the highly efficient guest binding by the discrete cage, we examined guest uptake by the crystals of (1) and in 2004 demonstrated the SCSC absorption of large organic molecules, such as pyrene, perylene and triphenylphosphine oxide, from their solutions (Ohmori et al., 2004, 2005). These results convinced us of the strong guest-binding ability of the tpt-surrounded cavity and prompted us to use this phenomenon for structural analysis. In these prototype crystalline sponge methods, a substantial amount of the host complex (typically ∼ 10 mg; 1000–10000 crystals) was used (Fig. 4a). However, this original method is still useful and can be the method of choice when a large quantity of the target compound is available. There is no technical difficulty in this original method.

• (ii) A-grain-of-crystal method: To establish the method for the structural analysis of small molecules, the required amount of the sample should be reduced. This is especially necessary when the target compounds are highly valuable and obtained only in minute quantities; this is the case when analyzing isolated natural products, metabolites and impurities in drugs and foods, or flavor components. Thus, we reduced the experimental scale of the original method to the extreme by performing the guest-soaking experiment with only one grain of the sponge crystal (Fig. 4b). From the crude solvent-exchanged sponge crystals, a top quality crystal was chosen and contacted with a small amount (typically, a few milligrams) of neat liquid sample or a supersaturated viscous solution on a glass plate. The guest absorption is usually completed in minutes to hours, although depending on the samples and crystal size it can sometimes take a few days. It is noteworthy that the order of events in the original method (guest-soaking followed by crystal selection) is reversed in the `a-grain-of-crystal' method (namely, crystal selection followed by guest soaking), and this reversed protocol made it possible to analyze very small amounts of the target compounds. The method itself is technically not particularly difficult because there are only a limited number of parameters that influence the data quality.

• (iii) Slow evaporation method: In the above method, the quality of the crystals often deteriorates severely during guest absorption if the host–guest interaction is too strong and the host framework is mechanically stressed. To perform the guest absorption with [(ZnI₂)₃(tpt)₂·x(solvent)]_n (1) under much milder conditions, the crystals can be soaked in a diluted solution of the guest (Fig. 4c). The use of a poor solvent is essential because otherwise the guest is extracted from the crystal; cyclohexane with a minimum amount of CH₂Cl₂ is typically used as the solvent. In this method, the sponge crystal is placed in a vial and soaked in the solution of the guest. The vial is equipped with a needle, through which the solvent slowly evaporates. During this slow evaporation, the guest is gradually concentrated, finally reaching the saturation point, and is forced to diffuse into the crystal. The data quality in the crystalline sponge method depends highly on this guest-soaking step. As emphasized in the general discussion of the standard protocols, there is no all-purpose protocol for this soaking step that can be applied to all compounds. The guest-soaking time ranges from minutes to days, or sometimes even weeks.

  Typically, a set of several conditions are examined. The parameters include soaking temperature, soaking time, solvent, concentration, crystal size, evaporation rate (controllable by changing the thickness of the needle). Guest absorption is, in general, faster at higher temperatures but the guest seems to be more concentrated and ordered in the crystal after soaking at lower temperatures. Annealing of the crystals during the guest-soaking is sometimes effective (e.g. 50°C, 2 d → room temperature, 2 d → 4°C, 2 d). The guest concentration in the crystal can be roughly estimated by microscopic IR measurement and this helps in the optimization of the soaking conditions. Although this slow evaporation method has considerably expanded the scope of the crystalline sponge method, it is technically difficult because every step in the method is unfamiliar and the optimization of the soaking conditions requires experience. We recommend that those new to the crystalline sponge method experience the guest-soaking techniques in the order described here [first (i), then (ii) and finally (iii)]. A benchmark test discussed later may help researchers to evaluate their level of expertise with the method.

• (iv) High-throughput method: If satisfactory data are not obtained under a few standard conditions, other soaking conditions are examined. The soaking conditions can be optimized by using a high-throughput method, in which dozens of vials, each containing a sponge crystal, are used. For the guest-soaking, m different conditions (typically, m = 5–10) are applied, for each of which n sponge crystals (typically, n = 3–5) are used. Namely, m × n sponge crystals are subjected to guest soaking at once. The m × n guest-absorbed sponge crystals are transferred to a 96-well cell plate and screened by an X-ray scanner (Fig. 4d). Every scan takes approximately 5 min and all the crystals are examined in 1–2 h. Cracked crystals are removed before the screening. Crystals with weak or spelt diffraction are visually checked and eliminated. Small invisible cracks and inhomogeneous inclusion of guests lead to large mosaicity. The best-diffracting crystal that shows sharp spots with the highest resolution is then selected for further study. This high-throughput method considerably shortens the trial-and-error process for optimization of the soaking conditions and is quite effective when representative standard conditions do not work well.

• (v) Other methods: Some variations of these guest-soaking methods are still being developed. Like in protein ligand-soaking experiments, the use of micrometer-sized crystals (10–20 µm in size) has shown some excellent advantages over the standard method, which uses 100–200 µm sized crystals (micro-crystal method). For example, nanogram quantities of samples can be measured with faster and more homogeneous guest absorption, and without deterioration in the crystals. The details of the micro-crystal method will be discussed in a future report.

Figure 4 Evolution of the guest-soaking method. (a) Original method. (b) A-grain-of-crystal method. (c) Slow evaporation method. (d) High-throughput method.

2.2. Crystallographic analysis

2.2.1. Guest occupancy

One of the most important parameters that determine the data quality is the occupancy of the guest. The occupancy of the guest can be roughly estimated by microscopic IR spectrometry. Fig. S3 shows the relationship between soaking time (or guest site-occupancy) and F_o map for the inclusion of (5) in 1. In one of our trials, the amount of absorbed guest after 2 d of soaking time was low and we could not clearly observe the guest electron density (Fig. S3a). By simply extending the soaking time to 7 d, however, the guest electron density was clearly observed after least-squares treatment of the host framework (Fig. S3b). By using a large excess of the guest, the guest site occupancy after 7 d reached almost 100%, and we could obtain better data for (5) (Fig. S3c).

Since the soaking time is not a highly reproducible parameter (because it depends on crystal size that cannot be precisely regulated), we can discuss only the following tendency from our observations: At low concentrations, ordering of the guests in the crystal is difficult because they cannot interact with each other. However, above a certain concentration, guest molecules seem to start to order in the crystal. In this regard, we suggest that the best description for the principle of the crystalline sponge method is `crystallization within crystals' or `post-crystallization'.

2.2.2. Molecular recognition sites

Two channels (a and b) are found in the views along with [010] and [101] directions, respectively, in the sponge crystal (Figs. 1b and c). The faces indexed as (010) and (101) are not surfaces of a spontaneously grown crystal of 1. However, (010) is considered as a cleavage face because a surface indexed as (010) is found in many split crystals. A typical crystal of 1 with face indexes is shown in Fig. 5.

Figure 5 Face indexes of 1. The left photo is 1 on a microscope. The crystal with face indexes described on the right was obtained from part of a crystal enclosed by the red broken line.

As rod-like molecules often lie along the channel b, most guest compounds seem to penetrate into the pore b from the (101) face of the crystal. Several different sites and modes of guest binding are observed in the pores of the crystalline sponge (Fig. 6). The most common feature of the guest binding is the efficient host–guest stacking on an electron-deficient tpt ligand. A typical example is the binding of 5 (Fig. 6a). The pyridyl protons on the tpt ligand are good hydrogen-bond donors and are often located within a hydrogen-bond distance from the nitrogen and oxygen lone pairs of the substrates (Fig. 6b). Even the Br atom of the guest can be a hydrogen-bond acceptor (Fig. 6c). The iodine atom of the ZnI₂ center seems to be a good hydrogen-bond acceptor (Fig. 6d). The host network is relatively flexible and is quite often deformed before and after the guest absorption, which results in efficient induced-fit molecular recognition (Figs. 6e and f).

Figure 6 Various guest binding modes found in the pore of the crystalline sponge. (a) Donor–acceptor aromatic stacking between the nobiletin (5) guest and the tpt ligand. (b) CH–π interaction between methyl and pyridyl groups found in the binding of guaiazulene (3). (c) Hydrogen-bonding interaction with the bromine atom of bromophenthrene (12). (d) Hydrogen-bonding interaction of the methyl group of cubane (11) with the iodine atom of ZnI2. (e, f) Induced-fit deformation of the host framework: (e) before and (f) after the inclusion of tangeretin (6). The guest is omitted for clarity.

When the sponge crystal is soaked in a guest solution, the guest molecules can freely diffuse into the solvent-filled pores and find the most suitable binding sites via reversible host–guest complexation. The binding sites in the pores vary case-by-case and are unpredictable for any guest. When a large association constant is gained at the binding site, the guest is trapped and concentrated. In other words, finding at least one suitable strong binding site is essential for every guest to be ordered and crystallographically analyzed.

2.2.3. A benchmark experiment

Although the details of the structural analysis of the guest-soaked crystalline sponge vary case-by-case depending on the guest examined, common and general methods for the analysis can be suggested. Taking guaiazulene as an example, a general procedure for the analysis is described. We recommend that the data for guaiazulene be used as a benchmark for evaluating guest soaking and crystal structure analysis in the crystalline sponge method. Another benchmark test for this method toward a chiral molecule is also proposed with a santonin guest. The obtained crystallographic data represents the potential ability of this method for reliable absolute structure determination.

2.2.4. X-ray diffraction data collection

Cyclohexane-filled crystalline sponge 1 is labile and rapidly deteriorates when it is taken out of the cyclohexane solvent because the solvent is lost from the pores by rapid evaporation. Upon inclusion of non-volatile guests, however, the crystals become relatively stable and can be treated with various protectants. After coating with an appropriate protectant, the guest-absorbed crystal is subjected to data collection. For the guaiazulene-containing crystals, we used Hampton Type A low viscosity oil as a protectant.

Several different X-ray source/detector combinations have been examined for the X-ray diffraction data collection. Data collection with a sufficient number of reflections and a suitable I/σ value at the high-angle region (d < 1.0) is particularly important to obtain high data quality for the trapped guest in the crystalline sponge as reflections from a guest is much weaker than those from the host at high-angle region. Although Mo Kα radiation is commonly used for the X-ray structure analysis of metal complexes because of the weaker X-ray absorption by heavy atoms, Cu Kα radiation has provided, overall, better results in the crystalline sponge method. The crystalline sponge is a weakly diffracting crystal because of the huge number of solvent molecules (typically cyclohexane) in the pores. Thus, the value of I/σ at the high-angle region by the Mo Kα radiation is typically 1 or lower. However, Cu Kα radiation provides a much higher I/σ value for the high-angle region. For guaiazulene, an exposure time of 90 s per data frame was applied for the high-angle region to satisfy the condition I/σ > 10. Under these conditions, high-resolution data were collected for guaiazulene with sufficient intensity, and the 0.82–0.79 Å shell exhibited a completeness of ∼ 90%. More than 1 d (27 h) was required for complete collection of the above data.

Using a synchrotron X-ray source (Ramadhar et al., 2015a,b) is expected to shorten the data collection time. Synchrotron data may improve resolution for a given crystal, but the associated practical problems (etc.) mean that it may be less effective than a good in-house facility. Prompt feedbacks from the crystal structure analysis to the soaking experiments are very important to optimize the soaking conditions. Also, beam-times for experiments at a synchrotron facility are usually limited, and highly experienced operations are necessary to find the suitable conditions for data collection (e.g. wavelength, detector, attenuator, data scan strategy; see Table S1). All the data in Table 1 were collected with an in-house X-ray diffractometer with a Cu Kα radiation source.

Table 1
Molecular structures of guests 3–12 determined by the crystalline sponge method; our original data and the updated data are compared

			Data quality†
Guest compound	Fo map‡	ORTEP§	This work	Original work¶
			(1) 0.0279	0.0424
			(2) 0.0379	0.0859
			(3) 0.1035	0.3021
			(4) No	Yes
			(5) 1.056	1.097
			(6) 0	71
			(7) ∼ 100%	∼ 60%††
			(1) 0.0421	0.0511
			(2) 0.0312	0.0827
			(3) 0.0781	0.1813
			(4) No	Yes
			(5) 1.020	1.101
			(6) 0	120
			(7) ∼ 100%	∼ 100%
			(8) −0.0071 (11)	0.092 (18)‡‡
			(1) 0.0332	0.0491
			(2) 0.0808	0.1065
			(3) 0.2136	0.2915
			(4) No	Yes
			(5) 1.197	1.052
			(6) 5	224
			(7) ∼ 51%	∼ 50%
			(1) 0.0701	0.0400
			(2) 0.0768	0.0823
			(3) 0.1730	0.2283
			(4) No	Yes
			(5) 1.091	1.043
			(6) 9	342
			(7) ∼ 100%	∼ 94%
			(1) 0.0492	0.073
			(2) 0.0536	0.073
			(3) 0.1545	0.2184
			(4) No	Yes
			(5) 1.033	0.893
			(6) 224	102
			(7) ∼ 60%	∼ 50%
			(1) 0.0309	0.0459
			(2) 0.0653	0.1182
			(3) 0.1541	0.3520
			(4) No	Yes
			(5) 1.128	1.082
			(6) 78	64
			(7) ∼ 100%	∼ 75%
			(1) 0.0342	0.0700
			(2) 0.0667	0.1130
			(3) 0.2061	0.3380
			(4) No	Yes
			(5) 1.090	1.217
			(6) 0	49
			(7) ∼ 100%	∼ 50%
			(1) 0.0305	0.0558
			(2) 0.0416	0.0750
			(3) 0.1216	0.2631
			(4) No	Yes
			(5) 1.044	1.173
			(6) 27	45
			(7) ∼ 100%	∼ 50%
			(1) 0.0605	0.1216
			(2) 0.1296	0.1345
			(3) 0.4390	0.3775
			(4) No	Yes
			(5) 1.574	1.082
			(6) 18	58
			(7) ∼ 100%	∼ 70%
			(1) 0.0343	0.0705
			(2) 0.0752	0.1162
			(3) 0.2359	0.3753
			(4) No	Yes
			(5) 1.038	1.448
			(6) 109	136
			(7) ∼ 63%	∼ 68%
			(1) 0.0450	0.0555
			(2) 0.0733	0.1103
			(3) 0.2397	0.3402
			(4) No	Yes
			(5) 1.038	1.158
			(6) 92	9
			(7) ∼ 100%	∼ 100%

†Data listed: (1) R_int; (2)R₁ [F²> 2σ(F²)]; (3): wR₂; (4) SQUEEZE treatment; (5) GoF; (6) number of restraints (for the best-resolved guest); (7) occupancy (for the best-resolved guest); (8) Flack (χ) parameter (Flack value calculated by the Parsons' method).
‡Values in the parentheses are σ level.
§30% probability.
¶Refinement was performed using SHELXL97 (Sheldrick, 2008) program.
††Only 500 ng of the guest was used to examine the lowest limit of the sample amount required.
‡‡Classic Flack parameter.

2.2.5. Space group determination

The crystalline sponge has the centrosymmetric C2/c symmetry. This crystallographic symmetry is maintained after inclusion of an achiral guest in many cases. In the case of inclusion of a chiral guest, this space group changes to a non-centrosymmetric one (C2) but geometrical distortion in the framework is not obvious. This slight change of framework causes a pseudo-symmetry issue (faint C2/c symmetry) and may lead to misassignment of the space group. The space group of the guest-included crystalline sponge should be carefully determined based on the extinction rule without excessively relying on an automatic suggestion by a space-group determination program.

2.2.6. Refinement of the framework

After obtaining an initial structure for refinement using a standard program [SHELXT, (Sheldrick, 2015), SHELXS (Sheldrick, 2008), SIR (Burla et al., 2015), or SUPERFLIP (Palatinus & Chapuis, 2007)], the refinement of the host framework should be performed first. After anisotropic refinement of all non-H atoms in the framework, relatively high residual electron-density peaks are found around zinc and iodine atoms. Since the ZnI₂ fragments are the most flexible part of the network, disordered typically two ZnI₂ fragments can usually be modeled and properly refined anisotropically (Fig. S4). After this disorder treatment on the ZnI₂ fragments, a partial or full guest molecule clearly appears in the difference electron density map. In the analysis of the guaiazulene-absorbed crystalline sponge, the initial structure was obtained as described above.

2.2.7. Refinement of the guest

If a guest molecule is placed on a general position and its site occupancy factor (s.o.f.) is almost 1, the guest structure can be properly refined using a typical refinement procedure. In the case of the guaiazulene-absorbed crystalline sponge, one guaiazulene molecule (A) in the asymmetric unit could be refined with 100% occupancy (s.o.f. = 1; Fig. 7).

Figure 7 Crystal structure of the guest absorbed crystalline sponge (guest = guaiazulene, 3). (a) The three-dimensional network structure (a projection down [010]). The host and guest are represented by stick and space-filling models, respectively. Solvents filling the voids are omitted for clarity. (b) Asymmetric unit structure. Three independent guaiazulene molecules (A–C), along with cyclohexane solvents are observed. Molecule A: observed with s.o.f. = 1 without disorder; B: fourfold disordered around the twofold axis with the two statistically disordered guaiazulene molecules [s.o.f. = 0.278 (10) and 0.222 (10), respectively]; C: disordered with solvents with s.o.f. = 0.186 (6). The superimposed blue and yellow colors on some atoms show the use of a PART command and represent the disordered model. (c) The guests A–C (and overlapping cyclohexane molecules) are individually shown.

If the guest is located on a symmetry element (i.e. a special position) of the framework, the independent guest molecule and a symmetrically generated one are crystallographically equivalent. Therefore, the occupancy of the guest should be divided by the multiplicity of the special position during the refinement. In the guaiazulene case, the second independent guaiazulene molecule (B) was refined using a disordered model of two orientationally different guests with the constraint of the sum of their occupancy being 50% because it was placed on a twofold axis (multiplicity = 2). The refined s.o.f.s for both independent guests are 0.278 (10) and 0.222 (10). This means that the total occupancy of the guest in this site is 100%.

If the guest occupancy is considerably lower than 100%, guest molecules should be overlapped with solvent cyclohexane molecules and refined using a disordered model of the guest and cyclohexane. The structure of the guest for refinement is made by selecting some residual electron density peaks in the difference electron density map. The s.o.f. of the guest should be constrained temporarily to a reduced value (typically, 0.3–0.5) to find the overlapped cyclohexane molecules. After refinement of the guest, the overlapped cyclohexane molecules are found as a difference electron density map. Geometries and s.o.f.s of the guest and the cyclohexane are refined using this disordered model. For guaiazulene, the s.o.f. of the third independent molecule (C) disordered with solvent was estimated as 0.186 (6) from least-squares refinements. Some restraints are applied in this refinement, and the sum of the s.o.f.s of the guest and solvent is constrained to 100% to refine the s.o.f.s of the guest and cyclohexane. When overlapped cyclohexane molecules are not found, we postulated s.o.f. = 1 to satisfy the 100% sum. In this case, some overestimation is unavoidable if the actual occupancy is slightly less than 100%.

2.2.8. Refinement of remaining solvent molecules

As mentioned above, filling the remaining void of the pores with inert solvent molecules (cyclohexane in the present case) is an important requirement for efficient guest inclusion. In the crystalline sponge method, less interactive solvents (hydrocarbons) have the advantage of being easily replaced with the guests, but have the disadvantage of being disordered when some solvent molecules remain after guest-soaking. Therefore, refinement of solvent molecules is still challenging in the crystalline sponge method. Unfortunately, the maximum resolution in the case of Cu Kα radiation is not so high (d ≃ 0.8 in our cases) and the present data resolution cannot provide electron densities corresponding to cyclohexane molecules with atomic resolution: broad and obscure electron densities are found as an averaged structure of variously orientated cyclohexane molecules. The observation of unusual conformations (boat or twisted) in an averaged structure for some of the included solvents is unavoidable to some extent. In the original paper, these disordered solvent molecules were eliminated by using the SQUEEZE procedure (Spek, 2015) in the program PLATON. However, whether it is appropriate to apply such a solvent-masking procedure to the observed electron density is still a matter of debate (Spek, 2015). In the present study, all cyclohexane molecules were found and refined to avoid applying the SQUEEZE procedure. Before the guest soaking, 5.5 cyclohexane molecules were refined in the asymmetric unit. The disordered cyclohexane molecules in a guest-soaked crystalline sponge were also refined although some restraints were necessary. Refinement of cyclohexane molecules in the crystal improved the phases of reflections and helped to reduce the number of restraints needed for refinement of a guest structure. Therefore, refinement of guest and solvent molecules in parallel is highly recommended.

2.2.9. Absolute structure determination

One of the biggest advantages of the crystalline sponge method is the possibility for absolute structure determination of the absorbed guest molecule using anomalous scattering from the heavy atoms installed in the framework (Yoshioka et al., 2015; Zigon et al., 2015). Using this feature, the absolute configuration of a chiral molecule that possesses no heavy atoms can be determined in an efficient way. This would be the only direct method for determining the absolute structure of a trace amount or oily compound. Although current crystallography does not always need heavy atoms for the absolute structure determination (Fujita et al., 1994; Parsons et al., 2013; Hooft et al., 2010) much higher quality data are required and, in principle, the reliability decreases without heavy atom effects. When the crystalline sponge method is used for absolute structure determination, however, we recommend that researchers follow the guidelines described below because there are some important warnings in applying this method.

The guidelines are discussed here along with a typical procedure for santonin (4), a classical anthelmintic drug, the absolute structure of which was a matter of discussions in the 1950s (Corey 1955). In our original paper, guest-soaking was carried out at 323 K for 2 d (our preliminary standard conditions). To obtain better diffraction data in this study we prepared four vials, each containing a sponge crystal (typically 200 × 100 × 80 µm³ in size) with 45 µL of cyclohexane. Then, 5 µL of the guest solution in CH₂Cl₂ (2.5 µg μL⁻¹) was added to each vial. The vials were pierced with a needle for solvent evaporation and kept at 50°C. After 1 d at 50°C, the vials were kept at 4°C for a further 1 d to facilitate further guest inclusion. The most suitable crystal was selected by preliminary diffraction experiments on all the prepared crystals using an X-ray scanner. For data collection, the use of Cu Kα radiation is again highly recommended for obtaining better I/σ values with a more pronounced intensity contrast between Bijvoet pairs.

Single-crystal-to-single-crystal framework deformation concomitant with symmetry lowering from C2/c to C2 or P2₁ has been observed upon chiral guest inclusion in previous studies (Yoshioka et al., 2015; Zigon et al., 2015; Inokuma et al., 2013). For santonin, the space group was changed from C2/c to P2₁. This space group change was clearly indicated by the preserved extinction rule of 0k0 (k = odd number) and by the statistics of the normalized structure factor (〈|E² − 1|〉 = 0.806 in the present case). For some other chiral guests, the C2/c symmetry is lowered to C2. However, evaluation of centrosymmetry based on the statistics of normalized structure factor often failed because of the very small deformation resulting in the pseudo-symmetry of the host framework. Therefore, the appearance of h0l (l = odd number) reflections, which is evidence for the disappearance of the c-glide plane involving the inversion center, should be carefully confirmed. This pseudo-symmetry problem sometimes decreases the reliability of the absolute configuration determined by the crystalline sponge method. For example, when limonene was examined as a chiral guest, the guest molecule was found by crystal structure analysis, but the appearance of h0l (l = odd number) reflections could not be confirmed and the absolute configuration was obscured. One reason that the pseudo-symmetry problem occurred with limonene is presumably its low guest occupancy in the crystalline sponge and its pseudo-mirror symmetrical skeleton. To avoid the pseudo-symmetry problem, a high guest occupancy of above 50% is desired.

In the structure refinement, five independent santonin molecules were refined without using restraints or constraints (Table 1). The Flack parameter calculated using the Parsons' method is −0.0071 (11), which clearly represents the definitive determination of the absolute configuration of santonin. We thus highly recommend santonin as a benchmark for the absolute structure analysis of chiral molecules.

The reason why santonin induced significant crystallographic symmetry lowering from C2/c to P2₁ is considered to be the presence of a relatively large number of host–guest interactions than other molecules. Intermolecular interactions involving guest molecules in 3 and 4 are shown in Fig. 8. The number of host–guest interactions in 4 (25 interactions) is more than double for 3 (12 interactions). Larger expansion of the pores by inclusion of santonin rather than guaiazulene (Figs. 2b and c) indicates that a considerable number of interactions leads to significant distortion of the host framework and obvious space group change from achiral (C2/c) to chiral (P2₁).

Figure 8 Intermolecular interactions involving guest molecules of guaiazulene and santonin in the crystalline sponge.

If another enantiomer is available for the target chiral compound, double checking of the absolute configuration by analyzing both enantiomers using the crystalline sponge method is strongly recommended. When the guest occupancy is low, often the Flack parameter does not significantly decrease and the value remains around 0.2, presumably because of the pseudo-symmetry of the guest-absorbed structure. In such cases, obtained absolute configuration should be considered only as reference data.

We do not recommend the use of SQUEEZE program in the absolute structure determination because the Flack value calculated both in a classical way or the Parsons' method is based on the modeled structure in refinement. In particular, when the electron densities of an un-modeled chiral guest is anticipated in the void space, the Flack value after SQUEEZE treatment may be unsuitable because contribution of the anticipated guest is eliminated in the calculation.

2.2.10. Details for other compounds

(i) Flavonoids: Three flavonoid compounds [nobiletin (5), tangeritin (6), heptamethoxyflavone (HMF, 7)] were analyzed with good data qualities (Table 1). In the flavonoid cases, the improvement in the data quality is to some extent due to the difference in sample purity. In our original paper, the purpose of the original experiments was to demonstrate a proof-of-concept for LC–SCD (liquid chromatography–single-crystal diffraction) analysis and to show potential applications for the crystalline sponge method in the structural determination of natural products. Therefore, all the X-ray experiments were examined with microgram quantities of natural products directly isolated from orange peel, which were contaminated with irremovable impurities. It is noteworthy that the biased electron density (for example, that for 5 shown in Fig. S3b) nevertheless gave an acceptable fit to the model, which was constructed based on the chemical knowledge that the compound had a flavone (4H-chromen-4-one) skeleton. Although crystallographically poor, structural information gained from the electron densities is of great help for natural product chemists, particularly when the structural information is supported by or combined with other measurements such as NMR and MS. In the present study, pure chemical compounds 5–7 purchased from a reagent company were used.

(ii) Cubane: The structure analysis of cubane (11) is worthy of comment. Despite the high guest occupancies in the four sites [s.o.f. = 1, 0.55 (3) + 0.45 (3); two guests are disordered, 0.5; lie on an inversion center (multiplicity = 2), and 0.646(17)] and the appropriate treatment of void-filling solvents, the structure analysis resulted in a seemingly worse R₁ value (0.1296). The reason for this moderate R₁ value is due to the significant one-dimensional streak-shaped residual electron densities around ZnI₂ portions in the difference electron density map. These residual densities suggest severe one-dimensional disorder of these parts. In the reciprocal space, diffused scattering along the pore directions [namely, (010) and (101) directions] are found. These results suggest one-dimensional periodicity loss involving geometrical uncertainty of ZnI₂ portions.

By applying data treatment as a twinning crystal, crystallographic data was improved (R₁ reached 0.0530 and 0.0546 for each phase). Reconstructed precession images for 1 and 11 (Fig. S15) represented that no twinning was found in 1. Guest-induced twinning might be considerable in the crystalline sponge method.

(iii) Others: In our original report, one of the authors attempted the structure analysis of six compounds (8–13) using the sponge method without any additional chemical information. Although scientifically not particularly important, this attempt at ab initio structure analysis did allow us to learn some limitations and warnings for the method. In the analysis of 8, for example, we were unable to distinguish whether the compound was a phenol, an aniline or a toluene. By combination with MS data, however, an aniline structure was correctly elucidated. In the updated data, the observed Csp²—Nsp³ bond length is 1.33 (3) Å, and is clearly discriminated from the Csp²—Csp³ bonds in the structure [1.57 (5) and 1.52 (4) Å].

For compounds 8–13, the soaking conditions have not been fully optimized; however, acceptable data qualities have been obtained. Presumably, the data qualities can be improved by further optimizing the soaking conditions.

2.3. Structure analysis of an unknown molecule using the crystalline sponge method

The crystalline sponge method is applicable to determine an unknown molecule in some cases. One actual example is the structure analysis of the unexpected plasticizer (Zigon et al., 2015). The synthesized compound is sometimes polluted by contamination of plasticizer molecules. In the previously reported crystal structure of a guest-included crystalline sponge (CCDC: 1053228), bis(2-ethylhexyl)phthalate, a kind of plasticizer, was properly modeled based on the distances of two non-hydrogen atoms and refined. The amount of this molecule in the synthesized oily guest compound was too low to detect by NMR analysis. However, the crystalline sponge method clearly shows this unexpected molecule in blind analysis.

3. Conclusion

The crystalline sponge method has been updated to provide a reliable technique for the X-ray structure analysis of non-crystalline compounds in minute quantities. Unoptimized protocols in every step of the method, reported in our original paper, have been thoroughly optimized to be one of an applied technique in X-ray crystallography. The application of the crystalline sponge method in various molecular-based research fields is now highly anticipated.

The full optimization of all the steps for every compound is however not always easy. For practical reasons, also depending on the purpose, researchers may have to treat unoptimized data. In such cases, researchers should not forget the important major premise that the crystalline sponge method is a part of crystallography and the supporting spectroscopic data (NMR and MS) would be helpful for determining the three-dimensional structure of target compounds in general crystallographic structure analysis. Expected advantages of this method are (i) determination of the absolute structure of a molecule consisting of only light atoms and (ii) direct observation of the molecular structure of an oily compound. The crystalline sponge method would effectively work for those purposes. We also note that the protocols discussed here are still tentative and should be elaborated through future discussions among users and by many successful results.

The crystallographic analysis of `post-crystallized' compounds in the pores with low site-occupancies is quite an unusual situation, and one that past crystallographers have seldom experienced. Researchers may encounter crystallographic phenomena or problems, including space-group changes, the formation of superlattice structure, pseudo-symmetry problems, treatment of guests lying on symmetry elements, and treatment of guests with low site occupancies, all of which were raised upon guest inclusion into the sponge crystal and may be unfamiliar and unexpected to chemists. In addition, the treatment of solvents that fill the void space is a common yet tedious problem in MOF structure analysis (Singharoy et al., 2015). We suggest that researchers undertake all the crystallographic steps from data collection to structure refinement with great care, through collaboration with highly experienced crystallographers.

Supporting information

Computing details

Data collection: CrysAlis PRO, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) for cyclohexane, santonin, nobiletin, tangeretin, heptamethoxyflavone, diisopropylaniline, nitrobenzaldehyde, cinnamaldehyde, Dimethyl_cubanedicarboxylate, bromophenanthrene; CrysAlis PRO 1.171.37.35 (Agilent Tech., 2014) for guaiazulene, cubane_twin_1, cubane_twin_2. Cell refinement: CrysAlis PRO, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) for cyclohexane, santonin, nobiletin, tangeretin, heptamethoxyflavone, diisopropylaniline, nitrobenzaldehyde, cinnamaldehyde, Dimethyl_cubanedicarboxylate, bromophenanthrene, vanillin; CrysAlis PRO 1.171.38.41 (Rigaku OD, 2015) for guaiazulene, cubane_twin_1, cubane_twin_2. Data reduction: CrysAlis PRO, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) for cyclohexane, santonin, nobiletin, tangeretin, heptamethoxyflavone, diisopropylaniline, nitrobenzaldehyde, cinnamaldehyde, Dimethyl_cubanedicarboxylate, bromophenanthrene, vanillin; CrysAlis PRO 1.171.38.41 (Rigaku OD, 2015) for guaiazulene, cubane_twin_1, cubane_twin_2. For all compounds, program(s) used to solve structure: SHELXT-2014/5 (Sheldrick, 2014); program(s) used to refine structure: SHELXL2014/7 (Sheldrick, 2014); molecular graphics: shelXle (Hubschle et al., 2011); software used to prepare material for publication: SHELXL2014/7 (Sheldrick, 2014).

(cyclohexane)

Crystal data

C66H84I6N12Zn3	F(000) = 7776
Mr = 2002.96	Dx = 1.762 Mg m^−3
Monoclinic, C2/c	Cu Kα radiation, λ = 1.54184 Å
a = 34.3760 (7) Å	Cell parameters from 22670 reflections
b = 15.0832 (3) Å	θ = 3.2–76.3°
c = 29.6413 (9) Å	µ = 20.72 mm^−1
β = 100.675 (2)°	T = 100 K
V = 15103.0 (6) Å^3	Block, colorless
Z = 8	0.23 × 0.11 × 0.05 mm

Data collection

SuperNova, Dual, Cu at zero, AtlasS2 diffractometer	15727 independent reflections
Radiation source: sealed X-ray tube, SuperNova (Cu) X-ray Source	13448 reflections with I > 2σ(I)
Mirror monochromator	Rint = 0.057
Detector resolution: 5.2332 pixels mm^-1	θmax = 76.5°, θmin = 3.0°
ω scans	h = −42→43
Absorption correction: gaussian CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) 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 = −18→18
Tmin = 0.094, Tmax = 0.450	l = −36→37
82446 measured reflections

Refinement

Refinement on F^2	Primary atom site location: iterative
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.055	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.159	H-atom parameters constrained
S = 1.05	w = 1/[σ^2(Fo^2) + (0.0735P)^2 + 105.033P] where P = (Fo^2 + 2Fc^2)/3
15727 reflections	(Δ/σ)max = 0.001
968 parameters	Δρmax = 1.06 e Å^−3
456 restraints	Δρmin = −1.10 e Å^−3

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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
Zn1A	0.32989 (13)	0.3664 (4)	0.72877 (18)	0.0541 (8)	0.561 (14)
I11A	0.37474 (7)	0.34703 (15)	0.80671 (9)	0.0717 (6)	0.561 (14)
I12A	0.26932 (10)	0.2726 (2)	0.70108 (11)	0.0809 (7)	0.561 (14)
I21A	0.62000 (3)	0.73986 (4)	0.57062 (3)	0.0578 (5)	0.727 (7)
I22A	0.66018 (4)	0.55467 (12)	0.46695 (4)	0.0684 (4)	0.727 (7)
Zn1B	0.3190 (4)	0.3656 (5)	0.7165 (4)	0.082 (2)	0.439 (14)
I11B	0.3612 (4)	0.3319 (5)	0.7948 (4)	0.131 (3)	0.439 (14)
I12B	0.2561 (3)	0.2857 (4)	0.6834 (5)	0.137 (3)	0.439 (14)
I21B	0.6237 (4)	0.7388 (6)	0.5632 (6)	0.308 (10)	0.273 (7)
I22B	0.6568 (2)	0.5648 (7)	0.4665 (3)	0.182 (5)	0.273 (7)
Zn2	0.63506 (3)	0.59310 (6)	0.53942 (3)	0.0551 (2)
Zn3	0.42015 (2)	−0.12734 (5)	0.40726 (3)	0.03944 (17)
I31	0.38349 (2)	−0.23846 (3)	0.44756 (2)	0.05040 (12)
I32	0.47317 (2)	−0.15666 (3)	0.36056 (2)	0.05524 (12)
N101	0.3617 (2)	0.3516 (4)	0.6767 (3)	0.0695 (19)
C102	0.3945 (4)	0.3965 (7)	0.6790 (5)	0.100 (4)
H102	0.4003	0.4418	0.7015	0.120*
C103	0.4209 (3)	0.3812 (6)	0.6505 (4)	0.090 (3)
H103	0.4445	0.4151	0.6540	0.108*
C104	0.4134 (2)	0.3173 (4)	0.6169 (3)	0.0493 (14)
C105	0.3784 (2)	0.2710 (5)	0.6138 (3)	0.0622 (18)
H105	0.3718	0.2262	0.5911	0.075*
C106	0.3531 (3)	0.2898 (5)	0.6437 (3)	0.068 (2)
H106	0.3289	0.2581	0.6409	0.081*
N111	0.58576 (15)	0.5131 (4)	0.5408 (2)	0.0495 (12)
C112	0.5724 (2)	0.5029 (6)	0.5800 (3)	0.070 (2)
H112	0.5854	0.5343	0.6063	0.083*
C113	0.5413 (2)	0.4504 (5)	0.5845 (3)	0.0613 (19)
H113	0.5323	0.4469	0.6128	0.074*
C114	0.52315 (17)	0.4018 (4)	0.5466 (2)	0.0428 (13)
C115	0.53715 (18)	0.4103 (4)	0.5067 (2)	0.0448 (13)
H115	0.5256	0.3770	0.4804	0.054*
C116	0.56807 (18)	0.4673 (4)	0.5048 (2)	0.0462 (13)
H116	0.5770	0.4740	0.4765	0.055*
N121	0.44073 (14)	−0.0268 (3)	0.45372 (17)	0.0402 (10)
C122	0.42126 (19)	−0.0109 (4)	0.4876 (2)	0.0473 (14)
H122	0.4026	−0.0535	0.4939	0.057*
C123	0.42686 (19)	0.0638 (4)	0.5138 (2)	0.0468 (13)
H123	0.4124	0.0725	0.5378	0.056*
C124	0.45398 (16)	0.1275 (4)	0.50516 (19)	0.0377 (11)
C125	0.47553 (16)	0.1090 (4)	0.4710 (2)	0.0408 (12)
H125	0.4951	0.1494	0.4649	0.049*
C126	0.46835 (17)	0.0319 (4)	0.4461 (2)	0.0394 (11)
H126	0.4833	0.0196	0.4229	0.047*
C131	0.43973 (18)	0.2999 (4)	0.5846 (2)	0.0451 (13)
N132	0.46853 (15)	0.3590 (3)	0.58158 (19)	0.0453 (11)
C133	0.49044 (17)	0.3398 (4)	0.5508 (2)	0.0418 (12)
N134	0.48712 (14)	0.2682 (3)	0.52366 (17)	0.0423 (11)
C135	0.45842 (16)	0.2120 (4)	0.53139 (19)	0.0398 (12)
N136	0.43410 (15)	0.2247 (3)	0.56029 (18)	0.0433 (11)
N141	0.67533 (17)	0.5330 (4)	0.5906 (2)	0.0535 (14)
C142	0.6997 (2)	0.5797 (4)	0.6225 (3)	0.061 (2)
H142	0.6974	0.6425	0.6226	0.074*
C143	0.7278 (2)	0.5395 (4)	0.6551 (3)	0.0594 (19)
H143	0.7448	0.5741	0.6773	0.071*
C144	0.73111 (17)	0.4481 (4)	0.6553 (2)	0.0425 (13)
C145	0.7060 (2)	0.4002 (4)	0.6225 (2)	0.0520 (16)
H145	0.7075	0.3373	0.6219	0.062*
C146	0.6786 (2)	0.4451 (4)	0.5907 (3)	0.0574 (18)
H146	0.6614	0.4119	0.5680	0.069*
N151	0.87716 (14)	0.5533 (3)	0.86378 (17)	0.0404 (10)
C152	0.84999 (19)	0.5955 (4)	0.8330 (2)	0.0469 (14)
H152	0.8471	0.6578	0.8358	0.056*
C153	0.82605 (19)	0.5518 (4)	0.7973 (2)	0.0473 (14)
H153	0.8074	0.5836	0.7756	0.057*
C154	0.82983 (16)	0.4605 (3)	0.7939 (2)	0.0373 (11)
C155	0.85562 (19)	0.4165 (4)	0.8275 (2)	0.0495 (15)
H155	0.8577	0.3537	0.8272	0.059*
C156	0.8784 (2)	0.4658 (4)	0.8619 (2)	0.0522 (16)
H156	0.8959	0.4353	0.8854	0.063*
N161	0.8125 (2)	0.0007 (4)	0.7205 (3)	0.0638 (17)
C162	0.8306 (3)	0.0531 (5)	0.7538 (3)	0.073 (2)
H162	0.8484	0.0274	0.7787	0.088*
C163	0.8247 (3)	0.1444 (5)	0.7535 (3)	0.068 (2)
H163	0.8379	0.1801	0.7781	0.082*
C164	0.79972 (19)	0.1818 (4)	0.7175 (2)	0.0472 (14)
C165	0.7813 (2)	0.1284 (5)	0.6826 (3)	0.0605 (18)
H165	0.7637	0.1525	0.6571	0.073*
C166	0.7891 (2)	0.0380 (5)	0.6856 (4)	0.070 (2)
H166	0.7768	0.0012	0.6610	0.084*
C171	0.76049 (16)	0.4023 (4)	0.6906 (2)	0.0404 (12)
N172	0.77979 (14)	0.4529 (3)	0.72503 (18)	0.0409 (10)
C173	0.80715 (16)	0.4100 (4)	0.7548 (2)	0.0381 (11)
N174	0.81582 (14)	0.3239 (3)	0.75197 (18)	0.0413 (10)
C175	0.79361 (17)	0.2798 (4)	0.7176 (2)	0.0417 (12)
N176	0.76591 (14)	0.3156 (3)	0.68563 (18)	0.0425 (11)
C90A	0.4664 (4)	0.2146 (10)	0.3470 (4)	0.102 (4)
H90A	0.4894	0.1908	0.3688	0.123*
H90B	0.4420	0.1933	0.3568	0.123*
C91A	0.4674 (5)	0.1804 (13)	0.2998 (5)	0.132 (5)
H91A	0.4653	0.1149	0.2996	0.158*
H91B	0.4930	0.1963	0.2911	0.158*
C92A	0.4337 (4)	0.2193 (11)	0.2649 (5)	0.117 (4)
H92A	0.4359	0.1988	0.2337	0.141*
H92B	0.4081	0.1979	0.2716	0.141*
C93A	0.4345 (5)	0.3194 (13)	0.2663 (5)	0.136 (6)
H93A	0.4585	0.3410	0.2558	0.163*
H93B	0.4111	0.3429	0.2451	0.163*
C94A	0.4344 (5)	0.3527 (13)	0.3137 (5)	0.143 (7)
H94A	0.4089	0.3370	0.3225	0.172*
H94B	0.4364	0.4181	0.3137	0.172*
C95A	0.4674 (4)	0.3162 (11)	0.3489 (4)	0.111 (4)
H95A	0.4645	0.3366	0.3798	0.134*
H95B	0.4931	0.3378	0.3428	0.134*
C90B	0.5842 (4)	0.2164 (13)	0.4097 (5)	0.124 (5)
H90C	0.5680	0.1876	0.3825	0.148*
H90D	0.5780	0.1875	0.4375	0.148*
C91B	0.5744 (5)	0.3082 (11)	0.4101 (4)	0.115 (4)
H91C	0.5890	0.3352	0.4387	0.138*
H91D	0.5457	0.3140	0.4103	0.138*
C92B	0.5843 (5)	0.3609 (12)	0.3678 (7)	0.148 (7)
H92C	0.5671	0.3402	0.3392	0.178*
H92D	0.5793	0.4249	0.3714	0.178*
C93B	0.6268 (4)	0.3468 (10)	0.3647 (6)	0.120 (5)
H93C	0.6437	0.3797	0.3898	0.144*
H93D	0.6316	0.3714	0.3352	0.144*
C94B	0.6388 (4)	0.2470 (9)	0.3678 (4)	0.100 (4)
H94C	0.6256	0.2161	0.3396	0.120*
H94D	0.6677	0.2419	0.3697	0.120*
C95B	0.6274 (4)	0.2038 (11)	0.4083 (4)	0.111 (4)
H95C	0.6435	0.2290	0.4366	0.133*
H95D	0.6333	0.1396	0.4077	0.133*
C90C	0.4069 (5)	0.0486 (17)	0.7386 (5)	0.097 (6)	0.625 (18)
H90E	0.4107	0.0844	0.7671	0.116*	0.625 (18)
H90F	0.3976	−0.0110	0.7458	0.116*	0.625 (18)
C91C	0.3756 (7)	0.0923 (18)	0.7023 (6)	0.095 (7)	0.625 (18)
H91E	0.3839	0.1533	0.6962	0.113*	0.625 (18)
H91F	0.3502	0.0959	0.7134	0.113*	0.625 (18)
C92C	0.3701 (5)	0.0375 (13)	0.6581 (5)	0.096 (6)	0.625 (18)
H92E	0.3610	−0.0229	0.6639	0.115*	0.625 (18)
H92F	0.3499	0.0655	0.6342	0.115*	0.625 (18)
C93C	0.4095 (5)	0.0324 (12)	0.6414 (5)	0.087 (5)	0.625 (18)
H93E	0.4175	0.0928	0.6338	0.105*	0.625 (18)
H93F	0.4059	−0.0035	0.6130	0.105*	0.625 (18)
C94C	0.4427 (5)	−0.0084 (15)	0.6769 (6)	0.090 (5)	0.625 (18)
H94E	0.4370	−0.0719	0.6810	0.109*	0.625 (18)
H94F	0.4681	−0.0041	0.6658	0.109*	0.625 (18)
C95C	0.4463 (5)	0.0396 (18)	0.7228 (6)	0.099 (7)	0.625 (18)
H95E	0.4650	0.0067	0.7463	0.119*	0.625 (18)
H95F	0.4575	0.0994	0.7199	0.119*	0.625 (18)
C90D	0.3789 (10)	−0.027 (2)	0.6835 (16)	0.134 (12)	0.375 (18)
H90G	0.3584	−0.0545	0.6597	0.161*	0.375 (18)
H90H	0.3813	−0.0632	0.7119	0.161*	0.375 (18)
C91D	0.4189 (11)	−0.025 (2)	0.6669 (15)	0.126 (12)	0.375 (18)
H91G	0.4269	−0.0863	0.6601	0.152*	0.375 (18)
H91H	0.4166	0.0105	0.6386	0.152*	0.375 (18)
C92D	0.4500 (9)	0.015 (2)	0.7052 (18)	0.118 (12)	0.375 (18)
H92G	0.4763	0.0142	0.6962	0.141*	0.375 (18)
H92H	0.4516	−0.0197	0.7337	0.141*	0.375 (18)
C93D	0.4384 (8)	0.112 (2)	0.7138 (14)	0.118 (11)	0.375 (18)
H93G	0.4588	0.1397	0.7377	0.141*	0.375 (18)
H93H	0.4365	0.1474	0.6852	0.141*	0.375 (18)
C94D	0.3984 (10)	0.112 (2)	0.7295 (14)	0.110 (10)	0.375 (18)
H94G	0.3903	0.1737	0.7346	0.133*	0.375 (18)
H94H	0.4008	0.0795	0.7589	0.133*	0.375 (18)
C95D	0.3670 (9)	0.068 (2)	0.6930 (19)	0.110 (13)	0.375 (18)
H95G	0.3413	0.0668	0.7037	0.132*	0.375 (18)
H95H	0.3635	0.1024	0.6642	0.132*	0.375 (18)
C90E	0.3175 (5)	0.0138 (12)	0.5099 (7)	0.142 (7)	0.842 (10)
H90I	0.2957	−0.0226	0.5176	0.170*	0.842 (10)
H90J	0.3429	−0.0123	0.5254	0.170*	0.842 (10)
C91E	0.3155 (4)	0.0152 (12)	0.4579 (6)	0.129 (6)	0.842 (10)
H91I	0.3388	0.0478	0.4513	0.154*	0.842 (10)
H91J	0.3173	−0.0465	0.4471	0.154*	0.842 (10)
C92E	0.2788 (5)	0.0568 (13)	0.4312 (7)	0.157 (8)	0.842 (10)
H92I	0.2553	0.0211	0.4344	0.188*	0.842 (10)
H92J	0.2805	0.0594	0.3982	0.188*	0.842 (10)
C93E	0.2750 (7)	0.1519 (14)	0.4500 (9)	0.180 (10)	0.842 (10)
H93I	0.2971	0.1891	0.4437	0.216*	0.842 (10)
H93J	0.2499	0.1790	0.4342	0.216*	0.842 (10)
C94E	0.2757 (7)	0.1486 (18)	0.5018 (9)	0.202 (11)	0.842 (10)
H94I	0.2730	0.2093	0.5135	0.242*	0.842 (10)
H94J	0.2532	0.1128	0.5080	0.242*	0.842 (10)
C95E	0.3140 (6)	0.1084 (15)	0.5262 (9)	0.188 (10)	0.842 (10)
H95I	0.3148	0.1090	0.5597	0.226*	0.842 (10)
H95J	0.3366	0.1439	0.5198	0.226*	0.842 (10)
C90F	0.297 (4)	0.055 (8)	0.534 (3)	0.20 (4)	0.158 (10)
H90K	0.2802	0.0438	0.5041	0.241*	0.158 (10)
H90L	0.3247	0.0627	0.5302	0.241*	0.158 (10)
C91F	0.283 (3)	0.140 (7)	0.556 (4)	0.20 (4)	0.158 (10)
H91K	0.2837	0.1913	0.5347	0.240*	0.158 (10)
H91L	0.2552	0.1329	0.5602	0.240*	0.158 (10)
C92F	0.310 (4)	0.158 (6)	0.602 (4)	0.22 (4)	0.158 (10)
H92K	0.3034	0.2145	0.6152	0.258*	0.158 (10)
H92L	0.3382	0.1611	0.5978	0.258*	0.158 (10)
C93F	0.305 (4)	0.080 (8)	0.635 (3)	0.22 (4)	0.158 (10)
H93K	0.3210	0.0918	0.6655	0.264*	0.158 (10)
H93L	0.2771	0.0745	0.6372	0.264*	0.158 (10)
C94F	0.320 (4)	−0.005 (7)	0.614 (4)	0.22 (4)	0.158 (10)
H94K	0.3478	0.0013	0.6116	0.262*	0.158 (10)
H94L	0.3176	−0.0557	0.6352	0.262*	0.158 (10)
C95F	0.294 (4)	−0.022 (6)	0.567 (4)	0.21 (4)	0.158 (10)
H95K	0.3029	−0.0776	0.5540	0.253*	0.158 (10)
H95L	0.2661	−0.0306	0.5703	0.253*	0.158 (10)
C90G	0.487 (3)	0.509 (3)	0.746 (3)	0.36 (3)	0.5
H90M	0.4652	0.5165	0.7190	0.433*	0.5
H90N	0.4963	0.5680	0.7572	0.433*	0.5
C91G	0.521 (2)	0.456 (4)	0.731 (3)	0.35 (3)	0.5
H91M	0.5314	0.4901	0.7076	0.415*	0.5
H91N	0.5428	0.4505	0.7584	0.415*	0.5
C92G	0.509 (2)	0.364 (4)	0.713 (2)	0.34 (3)	0.5
H92M	0.5321	0.3320	0.7058	0.414*	0.5
H92N	0.4890	0.3690	0.6842	0.414*	0.5
C93G	0.491 (3)	0.310 (2)	0.749 (3)	0.34 (3)	0.5
H93M	0.4787	0.2553	0.7341	0.404*	0.5
H93N	0.5124	0.2925	0.7741	0.404*	0.5
C94G	0.4597 (19)	0.362 (4)	0.768 (2)	0.31 (3)	0.5
H94M	0.4535	0.3287	0.7951	0.370*	0.5
H94N	0.4352	0.3646	0.7450	0.370*	0.5
C95G	0.472 (3)	0.457 (4)	0.784 (2)	0.35 (3)	0.5
H95M	0.4929	0.4543	0.8116	0.419*	0.5
H95N	0.4487	0.4878	0.7921	0.419*	0.5
C90H	0.7298 (5)	0.3270 (13)	0.5110 (5)	0.136 (6)
H90O	0.7047	0.3006	0.5164	0.163*
H90P	0.7284	0.3917	0.5160	0.163*
C91H	0.7336 (5)	0.3106 (12)	0.4623 (5)	0.126 (5)
H91O	0.7580	0.3391	0.4560	0.151*
H91P	0.7107	0.3368	0.4413	0.151*
C92H	0.7352 (4)	0.2122 (12)	0.4537 (5)	0.127 (5)
H92O	0.7394	0.2009	0.4220	0.152*
H92P	0.7100	0.1839	0.4575	0.152*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Zn1A	0.0582 (14)	0.0268 (11)	0.0764 (17)	0.0002 (9)	0.0105 (13)	−0.0059 (9)
I11A	0.1006 (14)	0.0398 (6)	0.0708 (9)	0.0072 (7)	0.0053 (10)	0.0074 (5)
I12A	0.0706 (11)	0.0481 (8)	0.1327 (18)	−0.0177 (7)	0.0414 (12)	−0.0337 (8)
I21A	0.0568 (5)	0.0288 (5)	0.0756 (7)	0.0025 (3)	−0.0192 (4)	−0.0022 (3)
I22A	0.0512 (6)	0.0936 (8)	0.0574 (6)	−0.0043 (5)	0.0023 (5)	0.0203 (5)
Zn1B	0.117 (5)	0.0289 (15)	0.126 (6)	0.001 (3)	0.085 (5)	−0.004 (3)
I11B	0.245 (6)	0.065 (2)	0.111 (3)	0.072 (3)	0.104 (4)	0.046 (2)
I12B	0.119 (4)	0.0553 (16)	0.277 (8)	−0.044 (2)	0.137 (5)	−0.074 (3)
I21B	0.223 (10)	0.184 (9)	0.418 (18)	0.001 (6)	−0.202 (11)	0.045 (8)
I22B	0.109 (4)	0.197 (7)	0.203 (8)	−0.024 (4)	−0.066 (4)	0.100 (6)
Zn2	0.0451 (4)	0.0488 (5)	0.0608 (5)	−0.0128 (4)	−0.0179 (4)	0.0109 (4)
Zn3	0.0409 (4)	0.0324 (4)	0.0391 (4)	−0.0013 (3)	−0.0081 (3)	0.0021 (3)
I31	0.0579 (2)	0.03374 (19)	0.0551 (2)	−0.00735 (15)	−0.00118 (17)	0.00445 (15)
I32	0.0556 (2)	0.0574 (3)	0.0499 (2)	0.00911 (18)	0.00257 (18)	0.00334 (18)
N101	0.088 (5)	0.032 (3)	0.101 (5)	0.002 (3)	0.048 (4)	−0.004 (3)
C102	0.114 (8)	0.069 (6)	0.135 (10)	−0.033 (6)	0.070 (8)	−0.050 (6)
C103	0.102 (7)	0.066 (5)	0.115 (8)	−0.031 (5)	0.054 (7)	−0.045 (6)
C104	0.052 (3)	0.034 (3)	0.062 (4)	0.001 (2)	0.009 (3)	0.002 (3)
C105	0.068 (4)	0.047 (4)	0.074 (5)	−0.006 (3)	0.019 (4)	−0.002 (3)
C106	0.074 (5)	0.043 (4)	0.091 (6)	−0.003 (3)	0.028 (4)	0.001 (4)
N111	0.043 (3)	0.043 (3)	0.055 (3)	−0.009 (2)	−0.009 (2)	0.000 (2)
C112	0.068 (5)	0.075 (5)	0.061 (5)	−0.029 (4)	−0.003 (4)	−0.019 (4)
C113	0.065 (4)	0.069 (5)	0.048 (4)	−0.027 (4)	0.003 (3)	−0.012 (3)
C114	0.039 (3)	0.033 (3)	0.050 (3)	−0.003 (2)	−0.010 (2)	0.001 (2)
C115	0.045 (3)	0.035 (3)	0.048 (3)	0.001 (2)	−0.010 (2)	−0.002 (2)
C116	0.043 (3)	0.037 (3)	0.053 (3)	−0.002 (2)	−0.006 (3)	0.003 (2)
N121	0.038 (2)	0.037 (2)	0.040 (2)	−0.0027 (19)	−0.0074 (19)	0.0011 (19)
C122	0.048 (3)	0.039 (3)	0.051 (3)	−0.009 (2)	0.001 (3)	0.002 (3)
C123	0.047 (3)	0.043 (3)	0.048 (3)	−0.010 (3)	0.001 (3)	−0.002 (2)
C124	0.037 (3)	0.034 (3)	0.038 (3)	−0.003 (2)	−0.006 (2)	0.001 (2)
C125	0.035 (3)	0.039 (3)	0.043 (3)	−0.005 (2)	−0.006 (2)	0.001 (2)
C126	0.039 (3)	0.038 (3)	0.037 (3)	−0.002 (2)	−0.003 (2)	0.000 (2)
C131	0.045 (3)	0.039 (3)	0.047 (3)	0.000 (2)	−0.004 (2)	−0.002 (2)
N132	0.046 (3)	0.034 (2)	0.052 (3)	−0.002 (2)	−0.001 (2)	−0.001 (2)
C133	0.039 (3)	0.034 (3)	0.047 (3)	−0.002 (2)	−0.007 (2)	0.001 (2)
N134	0.039 (2)	0.041 (3)	0.042 (3)	−0.0056 (19)	−0.0071 (19)	0.000 (2)
C135	0.040 (3)	0.035 (3)	0.038 (3)	−0.003 (2)	−0.010 (2)	0.002 (2)
N136	0.042 (2)	0.038 (3)	0.046 (3)	−0.001 (2)	−0.003 (2)	0.001 (2)
N141	0.050 (3)	0.041 (3)	0.057 (3)	−0.011 (2)	−0.020 (2)	0.009 (2)
C142	0.060 (4)	0.034 (3)	0.074 (5)	−0.007 (3)	−0.028 (3)	0.002 (3)
C143	0.056 (4)	0.036 (3)	0.071 (4)	−0.009 (3)	−0.027 (3)	0.000 (3)
C144	0.043 (3)	0.035 (3)	0.044 (3)	−0.009 (2)	−0.007 (2)	0.003 (2)
C145	0.057 (4)	0.034 (3)	0.056 (4)	−0.010 (3)	−0.013 (3)	0.002 (3)
C146	0.060 (4)	0.039 (3)	0.061 (4)	−0.012 (3)	−0.022 (3)	0.001 (3)
N151	0.040 (2)	0.032 (2)	0.043 (3)	0.0025 (18)	−0.0066 (19)	−0.0006 (19)
C152	0.052 (3)	0.027 (3)	0.054 (3)	0.000 (2)	−0.010 (3)	−0.004 (2)
C153	0.048 (3)	0.033 (3)	0.053 (3)	0.004 (2)	−0.013 (3)	−0.002 (2)
C154	0.037 (3)	0.025 (2)	0.045 (3)	−0.0020 (19)	−0.005 (2)	−0.001 (2)
C155	0.051 (3)	0.032 (3)	0.057 (4)	0.005 (2)	−0.015 (3)	−0.003 (2)
C156	0.062 (4)	0.029 (3)	0.054 (4)	0.005 (3)	−0.019 (3)	−0.003 (2)
N161	0.073 (4)	0.031 (3)	0.092 (5)	−0.002 (3)	0.027 (4)	−0.008 (3)
C162	0.100 (6)	0.032 (3)	0.081 (6)	0.013 (4)	0.001 (5)	−0.003 (3)
C163	0.083 (5)	0.037 (4)	0.075 (5)	0.009 (3)	−0.012 (4)	−0.007 (3)
C164	0.048 (3)	0.026 (3)	0.065 (4)	0.000 (2)	0.003 (3)	−0.007 (2)
C165	0.058 (4)	0.037 (3)	0.081 (5)	−0.004 (3)	−0.002 (4)	−0.010 (3)
C166	0.068 (4)	0.035 (3)	0.102 (7)	−0.007 (3)	0.004 (4)	−0.023 (4)
C171	0.037 (3)	0.033 (3)	0.046 (3)	−0.006 (2)	−0.006 (2)	−0.001 (2)
N172	0.037 (2)	0.031 (2)	0.049 (3)	−0.0029 (18)	−0.009 (2)	−0.0008 (19)
C173	0.036 (2)	0.030 (3)	0.044 (3)	−0.002 (2)	−0.005 (2)	−0.002 (2)
N174	0.041 (2)	0.028 (2)	0.051 (3)	−0.0005 (18)	−0.003 (2)	−0.0034 (19)
C175	0.042 (3)	0.030 (3)	0.050 (3)	0.000 (2)	−0.001 (2)	−0.002 (2)
N176	0.041 (2)	0.031 (2)	0.050 (3)	−0.0059 (19)	−0.005 (2)	−0.0046 (19)
C90A	0.083 (7)	0.135 (11)	0.089 (8)	−0.001 (7)	0.015 (6)	0.017 (7)
C91A	0.123 (11)	0.165 (15)	0.108 (11)	0.014 (11)	0.022 (9)	−0.019 (10)
C92A	0.108 (9)	0.137 (13)	0.106 (10)	0.011 (9)	0.016 (8)	−0.018 (9)
C93A	0.148 (13)	0.182 (17)	0.074 (8)	0.043 (12)	0.008 (8)	−0.009 (9)
C94A	0.126 (12)	0.204 (19)	0.090 (9)	0.044 (12)	−0.004 (8)	−0.025 (10)
C95A	0.102 (8)	0.147 (13)	0.083 (7)	0.025 (8)	0.010 (6)	−0.002 (8)
C90B	0.090 (8)	0.192 (17)	0.088 (8)	−0.026 (10)	0.014 (7)	−0.004 (10)
C91B	0.123 (10)	0.150 (13)	0.077 (7)	0.020 (9)	0.029 (7)	−0.021 (8)
C92B	0.149 (14)	0.134 (13)	0.179 (18)	0.034 (11)	0.077 (14)	0.024 (12)
C93B	0.112 (10)	0.125 (12)	0.130 (12)	0.003 (8)	0.040 (9)	−0.007 (9)
C94B	0.094 (7)	0.133 (11)	0.068 (6)	−0.009 (7)	0.003 (5)	−0.009 (6)
C95B	0.096 (8)	0.146 (12)	0.084 (8)	−0.014 (8)	0.000 (6)	0.004 (8)
C90C	0.085 (10)	0.136 (16)	0.069 (9)	0.001 (11)	0.014 (8)	0.006 (10)
C91C	0.109 (14)	0.111 (17)	0.069 (11)	0.024 (12)	0.030 (10)	0.025 (11)
C92C	0.115 (13)	0.100 (13)	0.069 (9)	0.016 (10)	0.006 (9)	0.023 (9)
C93C	0.120 (12)	0.080 (10)	0.068 (9)	0.007 (9)	0.034 (8)	0.013 (7)
C94C	0.088 (11)	0.103 (14)	0.086 (11)	−0.003 (10)	0.030 (10)	0.013 (10)
C95C	0.092 (12)	0.113 (17)	0.094 (13)	−0.005 (11)	0.018 (10)	−0.007 (11)
C90D	0.15 (2)	0.09 (2)	0.18 (3)	0.001 (19)	0.06 (2)	−0.01 (2)
C91D	0.13 (2)	0.073 (18)	0.18 (3)	0.006 (18)	0.05 (2)	−0.019 (19)
C92D	0.090 (19)	0.12 (2)	0.15 (3)	−0.002 (18)	0.05 (2)	−0.02 (2)
C93D	0.091 (18)	0.12 (2)	0.14 (2)	0.011 (17)	0.014 (18)	0.02 (2)
C94D	0.11 (2)	0.10 (2)	0.13 (2)	−0.001 (18)	0.028 (19)	0.009 (19)
C95D	0.14 (2)	0.066 (17)	0.13 (3)	0.004 (17)	0.03 (2)	0.032 (18)
C90E	0.092 (10)	0.148 (15)	0.184 (17)	−0.039 (10)	0.024 (11)	−0.042 (14)
C91E	0.085 (9)	0.137 (13)	0.169 (16)	−0.013 (9)	0.037 (10)	−0.021 (12)
C92E	0.105 (11)	0.136 (15)	0.22 (2)	−0.029 (11)	0.015 (13)	−0.019 (15)
C93E	0.128 (14)	0.146 (16)	0.25 (2)	0.023 (13)	−0.003 (17)	−0.003 (19)
C94E	0.134 (15)	0.19 (2)	0.26 (2)	0.042 (15)	−0.009 (19)	−0.05 (2)
C95E	0.095 (11)	0.22 (2)	0.24 (2)	−0.033 (14)	0.007 (14)	−0.071 (19)
C90F	0.17 (5)	0.20 (5)	0.23 (5)	−0.05 (4)	0.03 (4)	0.01 (4)
C91F	0.17 (5)	0.20 (5)	0.22 (5)	−0.04 (4)	0.03 (4)	0.01 (4)
C92F	0.19 (5)	0.21 (5)	0.24 (5)	−0.02 (4)	0.03 (4)	0.02 (4)
C93F	0.20 (5)	0.21 (5)	0.25 (5)	−0.03 (4)	0.02 (4)	0.01 (4)
C94F	0.20 (5)	0.20 (5)	0.24 (5)	−0.03 (4)	0.02 (4)	0.00 (4)
C95F	0.18 (5)	0.20 (5)	0.24 (5)	−0.03 (4)	0.03 (4)	0.01 (4)
C90G	0.38 (5)	0.37 (4)	0.34 (4)	−0.11 (4)	0.07 (4)	0.11 (4)
C91G	0.38 (5)	0.35 (4)	0.31 (4)	−0.12 (4)	0.07 (3)	0.14 (4)
C92G	0.40 (5)	0.32 (4)	0.32 (4)	−0.10 (4)	0.08 (4)	0.14 (4)
C93G	0.40 (5)	0.29 (4)	0.32 (4)	−0.12 (4)	0.05 (4)	0.16 (3)
C94G	0.37 (5)	0.30 (4)	0.27 (4)	−0.11 (3)	0.10 (3)	0.16 (3)
C95G	0.38 (5)	0.37 (4)	0.31 (4)	−0.08 (4)	0.07 (3)	0.12 (4)
C90H	0.124 (11)	0.179 (16)	0.101 (10)	0.031 (11)	0.013 (9)	0.010 (10)
C91H	0.106 (9)	0.150 (14)	0.113 (11)	0.011 (9)	−0.002 (8)	0.028 (10)
C92H	0.104 (9)	0.158 (14)	0.109 (10)	0.019 (9)	−0.004 (8)	−0.032 (10)

Geometric parameters (Å, º)

Zn1A—N101	2.062 (9)	C90B—C95B	1.505 (18)
Zn1A—N161^i	2.114 (8)	C90B—H90C	0.9900
Zn1A—I12A	2.526 (5)	C90B—H90D	0.9900
Zn1A—I11A	2.546 (5)	C91B—C92B	1.58 (2)
I21A—Zn2	2.4901 (13)	C91B—H91C	0.9900
I22A—Zn2	2.5266 (16)	C91B—H91D	0.9900
Zn1B—N161^i	2.057 (9)	C92B—C93B	1.49 (2)
Zn1B—N101	2.058 (9)	C92B—H92C	0.9900
Zn1B—I12B	2.508 (8)	C92B—H92D	0.9900
Zn1B—I11B	2.551 (8)	C93B—C94B	1.559 (19)
I21B—Zn2	2.361 (13)	C93B—H93C	0.9900
I22B—Zn2	2.453 (10)	C93B—H93D	0.9900
Zn2—N141	2.064 (5)	C94B—C95B	1.482 (17)
Zn2—N111	2.087 (5)	C94B—H94C	0.9900
Zn3—N121	2.083 (5)	C94B—H94D	0.9900
Zn3—N151^ii	2.094 (5)	C95B—H95C	0.9900
Zn3—I32	2.5235 (10)	C95B—H95D	0.9900
Zn3—I31	2.5262 (9)	C90C—C95C	1.519 (16)
N101—C102	1.307 (12)	C90C—C91C	1.525 (16)
N101—C106	1.343 (11)	C90C—H90E	0.9900
C102—C103	1.368 (13)	C90C—H90F	0.9900
C102—H102	0.9500	C91C—C92C	1.530 (17)
C103—C104	1.376 (11)	C91C—H91E	0.9900
C103—H103	0.9500	C91C—H91F	0.9900
C104—C105	1.378 (10)	C92C—C93C	1.527 (16)
C104—C131	1.458 (10)	C92C—H92E	0.9900
C105—C106	1.384 (12)	C92C—H92F	0.9900
C105—H105	0.9500	C93C—C94C	1.531 (16)
C106—H106	0.9500	C93C—H93E	0.9900
N111—C116	1.323 (8)	C93C—H93F	0.9900
N111—C112	1.335 (11)	C94C—C95C	1.526 (16)
C112—C113	1.354 (11)	C94C—H94E	0.9900
C112—H112	0.9500	C94C—H94F	0.9900
C113—C114	1.390 (9)	C95C—H95E	0.9900
C113—H113	0.9500	C95C—H95F	0.9900
C114—C115	1.362 (10)	C90D—C95D	1.529 (19)
C114—C133	1.486 (8)	C90D—C91D	1.546 (19)
C115—C116	1.377 (9)	C90D—H90G	0.9900
C115—H115	0.9500	C90D—H90H	0.9900
C116—H116	0.9500	C91D—C92D	1.534 (19)
N121—C122	1.329 (9)	C91D—H91G	0.9900
N121—C126	1.347 (8)	C91D—H91H	0.9900
C122—C123	1.360 (9)	C92D—C93D	1.549 (19)
C122—H122	0.9500	C92D—H92G	0.9900
C123—C124	1.395 (8)	C92D—H92H	0.9900
C123—H123	0.9500	C93D—C94D	1.530 (19)
C124—C125	1.388 (9)	C93D—H93G	0.9900
C124—C135	1.486 (8)	C93D—H93H	0.9900
C125—C126	1.376 (8)	C94D—C95D	1.535 (19)
C125—H125	0.9500	C94D—H94G	0.9900
C126—H126	0.9500	C94D—H94H	0.9900
C131—N136	1.338 (8)	C95D—H95G	0.9900
C131—N132	1.348 (8)	C95D—H95H	0.9900
N132—C133	1.319 (9)	C90E—C95E	1.517 (17)
C133—N134	1.339 (8)	C90E—C91E	1.530 (16)
N134—C135	1.353 (8)	C90E—H90I	0.9900
C135—N136	1.317 (8)	C90E—H90J	0.9900
N141—C146	1.330 (9)	C91E—C92E	1.496 (16)
N141—C142	1.342 (8)	C91E—H91I	0.9900
C142—C143	1.376 (9)	C91E—H91J	0.9900
C142—H142	0.9500	C92E—C93E	1.554 (16)
C143—C144	1.383 (9)	C92E—H92I	0.9900
C143—H143	0.9500	C92E—H92J	0.9900
C144—C145	1.378 (8)	C93E—C94E	1.532 (18)
C144—C171	1.484 (8)	C93E—H93I	0.9900
C145—C146	1.381 (9)	C93E—H93J	0.9900
C145—H145	0.9500	C94E—C95E	1.507 (17)
C146—H146	0.9500	C94E—H94I	0.9900
N151—C156	1.321 (8)	C94E—H94J	0.9900
N151—C152	1.340 (8)	C95E—H95I	0.9900
N151—Zn3^iii	2.094 (5)	C95E—H95J	0.9900
C152—C153	1.380 (8)	C90F—C95F	1.54 (2)
C152—H152	0.9500	C90F—C91F	1.54 (2)
C153—C154	1.390 (8)	C90F—H90K	0.9900
C153—H153	0.9500	C90F—H90L	0.9900
C154—C155	1.377 (8)	C91F—C92F	1.54 (2)
C154—C173	1.481 (7)	C91F—H91K	0.9900
C155—C156	1.382 (9)	C91F—H91L	0.9900
C155—H155	0.9500	C92F—C93F	1.54 (2)
C156—H156	0.9500	C92F—H92K	0.9900
N161—C166	1.315 (12)	C92F—H92L	0.9900
N161—C162	1.325 (11)	C93F—C94F	1.54 (2)
N161—Zn1B^iv	2.057 (9)	C93F—H93K	0.9900
N161—Zn1A^iv	2.114 (8)	C93F—H93L	0.9900
C162—C163	1.392 (10)	C94F—C95F	1.54 (2)
C162—H162	0.9500	C94F—H94K	0.9900
C163—C164	1.363 (11)	C94F—H94L	0.9900
C163—H163	0.9500	C95F—H95K	0.9900
C164—C165	1.370 (10)	C95F—H95L	0.9900
C164—C175	1.493 (8)	C90G—C91G	1.54 (2)
C165—C166	1.388 (10)	C90G—C95G	1.54 (2)
C165—H165	0.9500	C90G—H90M	0.9900
C166—H166	0.9500	C90G—H90N	0.9900
C171—N176	1.333 (8)	C91G—C92G	1.53 (2)
C171—N172	1.346 (7)	C91G—H91M	0.9900
N172—C173	1.331 (7)	C91G—H91N	0.9900
C173—N174	1.338 (7)	C92G—C93G	1.55 (2)
N174—C175	1.332 (8)	C92G—H92M	0.9900
C175—N176	1.328 (8)	C92G—H92N	0.9900
C90A—C91A	1.500 (19)	C93G—C94G	1.53 (2)
C90A—C95A	1.53 (2)	C93G—H93M	0.9900
C90A—H90A	0.9900	C93G—H93N	0.9900
C90A—H90B	0.9900	C94G—C95G	1.54 (2)
C91A—C92A	1.52 (2)	C94G—H94M	0.9900
C91A—H91A	0.9900	C94G—H94N	0.9900
C91A—H91B	0.9900	C95G—H95M	0.9900
C92A—C93A	1.51 (2)	C95G—H95N	0.9900
C92A—H92A	0.9900	C90H—C91H	1.49 (2)
C92A—H92B	0.9900	C90H—C92H^v	1.56 (2)
C93A—C94A	1.492 (19)	C90H—H90O	0.9900
C93A—H93A	0.9900	C90H—H90P	0.9900
C93A—H93B	0.9900	C91H—C92H	1.51 (2)
C94A—C95A	1.496 (18)	C91H—H91O	0.9900
C94A—H94A	0.9900	C91H—H91P	0.9900
C94A—H94B	0.9900	C92H—C90H^v	1.56 (2)
C95A—H95A	0.9900	C92H—H92O	0.9900
C95A—H95B	0.9900	C92H—H92P	0.9900
C90B—C91B	1.43 (2)
N101—Zn1A—N161^i	101.2 (4)	H92C—C92B—H92D	108.2
N101—Zn1A—I12A	102.4 (3)	C92B—C93B—C94B	112.6 (13)
N161^i—Zn1A—I12A	107.6 (3)	C92B—C93B—H93C	109.1
N101—Zn1A—I11A	110.6 (3)	C94B—C93B—H93C	109.1
N161^i—Zn1A—I11A	109.0 (3)	C92B—C93B—H93D	109.1
I12A—Zn1A—I11A	123.7 (3)	C94B—C93B—H93D	109.1
N161^i—Zn1B—N101	103.3 (4)	H93C—C93B—H93D	107.8
N161^i—Zn1B—I12B	113.9 (4)	C95B—C94B—C93B	111.5 (12)
N101—Zn1B—I12B	112.4 (4)	C95B—C94B—H94C	109.3
N161^i—Zn1B—I11B	101.2 (4)	C93B—C94B—H94C	109.3
N101—Zn1B—I11B	98.9 (5)	C95B—C94B—H94D	109.3
I12B—Zn1B—I11B	124.4 (3)	C93B—C94B—H94D	109.3
N141—Zn2—N111	99.7 (2)	H94C—C94B—H94D	108.0
N141—Zn2—I21B	108.4 (3)	C94B—C95B—C90B	112.1 (12)
N111—Zn2—I21B	110.6 (4)	C94B—C95B—H95C	109.2
N141—Zn2—I22B	107.4 (3)	C90B—C95B—H95C	109.2
N111—Zn2—I22B	107.4 (3)	C94B—C95B—H95D	109.2
I21B—Zn2—I22B	121.2 (6)	C90B—C95B—H95D	109.2
N141—Zn2—I21A	105.98 (18)	H95C—C95B—H95D	107.9
N111—Zn2—I21A	106.32 (17)	C95C—C90C—C91C	112.0 (15)
N141—Zn2—I22A	103.6 (2)	C95C—C90C—H90E	109.2
N111—Zn2—I22A	106.93 (18)	C91C—C90C—H90E	109.2
I21A—Zn2—I22A	130.32 (6)	C95C—C90C—H90F	109.2
N121—Zn3—N151^ii	97.64 (18)	C91C—C90C—H90F	109.2
N121—Zn3—I32	107.39 (15)	H90E—C90C—H90F	107.9
N151^ii—Zn3—I32	104.77 (15)	C90C—C91C—C92C	109.2 (15)
N121—Zn3—I31	107.97 (15)	C90C—C91C—H91E	109.8
N151^ii—Zn3—I31	106.73 (14)	C92C—C91C—H91E	109.8
I32—Zn3—I31	128.12 (3)	C90C—C91C—H91F	109.8
C102—N101—C106	118.0 (8)	C92C—C91C—H91F	109.8
C102—N101—Zn1B	128.1 (7)	H91E—C91C—H91F	108.3
C106—N101—Zn1B	113.8 (7)	C93C—C92C—C91C	109.2 (14)
C102—N101—Zn1A	118.4 (7)	C93C—C92C—H92E	109.8
C106—N101—Zn1A	123.0 (6)	C91C—C92C—H92E	109.8
N101—C102—C103	123.0 (9)	C93C—C92C—H92F	109.8
N101—C102—H102	118.5	C91C—C92C—H92F	109.8
C103—C102—H102	118.5	H92E—C92C—H92F	108.3
C102—C103—C104	120.6 (9)	C92C—C93C—C94C	113.0 (12)
C102—C103—H103	119.7	C92C—C93C—H93E	109.0
C104—C103—H103	119.7	C94C—C93C—H93E	109.0
C103—C104—C105	116.6 (7)	C92C—C93C—H93F	109.0
C103—C104—C131	123.1 (7)	C94C—C93C—H93F	109.0
C105—C104—C131	120.3 (7)	H93E—C93C—H93F	107.8
C104—C105—C106	119.9 (8)	C95C—C94C—C93C	110.4 (15)
C104—C105—H105	120.1	C95C—C94C—H94E	109.6
C106—C105—H105	120.1	C93C—C94C—H94E	109.6
N101—C106—C105	121.9 (8)	C95C—C94C—H94F	109.6
N101—C106—H106	119.0	C93C—C94C—H94F	109.6
C105—C106—H106	119.0	H94E—C94C—H94F	108.1
C116—N111—C112	117.5 (6)	C90C—C95C—C94C	112.8 (15)
C116—N111—Zn2	122.6 (5)	C90C—C95C—H95E	109.0
C112—N111—Zn2	119.8 (4)	C94C—C95C—H95E	109.0
N111—C112—C113	123.9 (7)	C90C—C95C—H95F	109.0
N111—C112—H112	118.1	C94C—C95C—H95F	109.0
C113—C112—H112	118.1	H95E—C95C—H95F	107.8
C112—C113—C114	118.2 (7)	C95D—C90D—C91D	109 (2)
C112—C113—H113	120.9	C95D—C90D—H90G	109.9
C114—C113—H113	120.9	C91D—C90D—H90G	109.9
C115—C114—C113	118.3 (6)	C95D—C90D—H90H	109.9
C115—C114—C133	121.8 (5)	C91D—C90D—H90H	109.9
C113—C114—C133	119.9 (6)	H90G—C90D—H90H	108.3
C114—C115—C116	119.6 (6)	C92D—C91D—C90D	108 (2)
C114—C115—H115	120.2	C92D—C91D—H91G	110.1
C116—C115—H115	120.2	C90D—C91D—H91G	110.1
N111—C116—C115	122.4 (7)	C92D—C91D—H91H	110.1
N111—C116—H116	118.8	C90D—C91D—H91H	110.1
C115—C116—H116	118.8	H91G—C91D—H91H	108.4
C122—N121—C126	118.5 (5)	C91D—C92D—C93D	110 (2)
C122—N121—Zn3	118.3 (4)	C91D—C92D—H92G	109.8
C126—N121—Zn3	122.1 (4)	C93D—C92D—H92G	109.8
N121—C122—C123	122.8 (6)	C91D—C92D—H92H	109.8
N121—C122—H122	118.6	C93D—C92D—H92H	109.8
C123—C122—H122	118.6	H92G—C92D—H92H	108.2
C122—C123—C124	119.7 (6)	C94D—C93D—C92D	109 (2)
C122—C123—H123	120.2	C94D—C93D—H93G	109.9
C124—C123—H123	120.2	C92D—C93D—H93G	109.9
C125—C124—C123	117.4 (5)	C94D—C93D—H93H	109.9
C125—C124—C135	122.4 (5)	C92D—C93D—H93H	109.9
C123—C124—C135	120.1 (6)	H93G—C93D—H93H	108.3
C126—C125—C124	119.6 (5)	C93D—C94D—C95D	110 (2)
C126—C125—H125	120.2	C93D—C94D—H94G	109.7
C124—C125—H125	120.2	C95D—C94D—H94G	109.7
N121—C126—C125	121.9 (6)	C93D—C94D—H94H	109.7
N121—C126—H126	119.1	C95D—C94D—H94H	109.7
C125—C126—H126	119.1	H94G—C94D—H94H	108.2
N136—C131—N132	124.0 (6)	C90D—C95D—C94D	111 (2)
N136—C131—C104	117.5 (6)	C90D—C95D—H95G	109.4
N132—C131—C104	118.5 (6)	C94D—C95D—H95G	109.4
C133—N132—C131	115.0 (5)	C90D—C95D—H95H	109.4
N132—C133—N134	126.6 (5)	C94D—C95D—H95H	109.4
N132—C133—C114	117.3 (5)	H95G—C95D—H95H	108.0
N134—C133—C114	116.0 (6)	C95E—C90E—C91E	108.3 (16)
C133—N134—C135	112.8 (5)	C95E—C90E—H90I	110.0
N136—C135—N134	126.1 (5)	C91E—C90E—H90I	110.0
N136—C135—C124	116.7 (5)	C95E—C90E—H90J	110.0
N134—C135—C124	117.2 (6)	C91E—C90E—H90J	110.0
C135—N136—C131	115.4 (5)	H90I—C90E—H90J	108.4
C146—N141—C142	118.7 (6)	C92E—C91E—C90E	114.6 (14)
C146—N141—Zn2	119.0 (4)	C92E—C91E—H91I	108.6
C142—N141—Zn2	122.2 (5)	C90E—C91E—H91I	108.6
N141—C142—C143	122.0 (6)	C92E—C91E—H91J	108.6
N141—C142—H142	119.0	C90E—C91E—H91J	108.6
C143—C142—H142	119.0	H91I—C91E—H91J	107.6
C142—C143—C144	119.2 (6)	C91E—C92E—C93E	108.4 (14)
C142—C143—H143	120.4	C91E—C92E—H92I	110.0
C144—C143—H143	120.4	C93E—C92E—H92I	110.0
C145—C144—C143	118.7 (6)	C91E—C92E—H92J	110.0
C145—C144—C171	120.6 (5)	C93E—C92E—H92J	110.0
C143—C144—C171	120.7 (5)	H92I—C92E—H92J	108.4
C144—C145—C146	118.9 (6)	C94E—C93E—C92E	110.0 (18)
C144—C145—H145	120.5	C94E—C93E—H93I	109.7
C146—C145—H145	120.5	C92E—C93E—H93I	109.7
N141—C146—C145	122.5 (6)	C94E—C93E—H93J	109.7
N141—C146—H146	118.8	C92E—C93E—H93J	109.7
C145—C146—H146	118.8	H93I—C93E—H93J	108.2
C156—N151—C152	118.0 (5)	C95E—C94E—C93E	110.2 (18)
C156—N151—Zn3^iii	122.2 (4)	C95E—C94E—H94I	109.6
C152—N151—Zn3^iii	119.3 (4)	C93E—C94E—H94I	109.6
N151—C152—C153	122.5 (5)	C95E—C94E—H94J	109.6
N151—C152—H152	118.8	C93E—C94E—H94J	109.6
C153—C152—H152	118.8	H94I—C94E—H94J	108.1
C152—C153—C154	118.6 (5)	C94E—C95E—C90E	109.8 (16)
C152—C153—H153	120.7	C94E—C95E—H95I	109.7
C154—C153—H153	120.7	C90E—C95E—H95I	109.7
C155—C154—C153	118.7 (5)	C94E—C95E—H95J	109.7
C155—C154—C173	119.6 (5)	C90E—C95E—H95J	109.7
C153—C154—C173	121.6 (5)	H95I—C95E—H95J	108.2
C154—C155—C156	118.5 (6)	C95F—C90F—C91F	109 (3)
C154—C155—H155	120.8	C95F—C90F—H90K	110.0
C156—C155—H155	120.8	C91F—C90F—H90K	110.0
N151—C156—C155	123.4 (6)	C95F—C90F—H90L	110.0
N151—C156—H156	118.3	C91F—C90F—H90L	110.0
C155—C156—H156	118.3	H90K—C90F—H90L	108.4
C166—N161—C162	117.7 (6)	C92F—C91F—C90F	108 (3)
C166—N161—Zn1B^iv	115.8 (7)	C92F—C91F—H91K	110.0
C162—N161—Zn1B^iv	126.4 (7)	C90F—C91F—H91K	110.0
C166—N161—Zn1A^iv	128.3 (5)	C92F—C91F—H91L	110.0
C162—N161—Zn1A^iv	113.7 (6)	C90F—C91F—H91L	110.0
N161—C162—C163	122.6 (8)	H91K—C91F—H91L	108.4
N161—C162—H162	118.7	C91F—C92F—C93F	108 (3)
C163—C162—H162	118.7	C91F—C92F—H92K	110.1
C164—C163—C162	118.9 (8)	C93F—C92F—H92K	110.1
C164—C163—H163	120.5	C91F—C92F—H92L	110.1
C162—C163—H163	120.5	C93F—C92F—H92L	110.1
C163—C164—C165	118.9 (6)	H92K—C92F—H92L	108.4
C163—C164—C175	118.5 (6)	C94F—C93F—C92F	108 (3)
C165—C164—C175	122.6 (6)	C94F—C93F—H93K	110.1
C164—C165—C166	118.3 (8)	C92F—C93F—H93K	110.1
C164—C165—H165	120.9	C94F—C93F—H93L	110.1
C166—C165—H165	120.9	C92F—C93F—H93L	110.1
N161—C166—C165	123.5 (7)	H93K—C93F—H93L	108.4
N161—C166—H166	118.3	C95F—C94F—C93F	109 (3)
C165—C166—H166	118.3	C95F—C94F—H94K	109.9
N176—C171—N172	125.4 (5)	C93F—C94F—H94K	109.9
N176—C171—C144	118.0 (5)	C95F—C94F—H94L	109.9
N172—C171—C144	116.6 (5)	C93F—C94F—H94L	109.9
C173—N172—C171	114.6 (5)	H94K—C94F—H94L	108.3
N172—C173—N174	124.6 (5)	C90F—C95F—C94F	111 (3)
N172—C173—C154	118.2 (5)	C90F—C95F—H95K	109.5
N174—C173—C154	117.1 (5)	C94F—C95F—H95K	109.5
C175—N174—C173	115.4 (5)	C90F—C95F—H95L	109.5
N176—C175—N174	125.2 (5)	C94F—C95F—H95L	109.5
N176—C175—C164	119.0 (5)	H95K—C95F—H95L	108.1
N174—C175—C164	115.8 (5)	C91G—C90G—C95G	109 (3)
C175—N176—C171	114.7 (5)	C91G—C90G—H90M	110.0
C91A—C90A—C95A	111.9 (12)	C95G—C90G—H90M	110.0
C91A—C90A—H90A	109.2	C91G—C90G—H90N	110.0
C95A—C90A—H90A	109.2	C95G—C90G—H90N	110.0
C91A—C90A—H90B	109.2	H90M—C90G—H90N	108.3
C95A—C90A—H90B	109.2	C92G—C91G—C90G	113 (3)
H90A—C90A—H90B	107.9	C92G—C91G—H91M	109.0
C90A—C91A—C92A	110.7 (13)	C90G—C91G—H91M	109.0
C90A—C91A—H91A	109.5	C92G—C91G—H91N	109.0
C92A—C91A—H91A	109.5	C90G—C91G—H91N	109.0
C90A—C91A—H91B	109.5	H91M—C91G—H91N	107.8
C92A—C91A—H91B	109.5	C91G—C92G—C93G	110 (3)
H91A—C91A—H91B	108.1	C91G—C92G—H92M	109.6
C93A—C92A—C91A	111.0 (14)	C93G—C92G—H92M	109.6
C93A—C92A—H92A	109.4	C91G—C92G—H92N	109.6
C91A—C92A—H92A	109.4	C93G—C92G—H92N	109.6
C93A—C92A—H92B	109.4	H92M—C92G—H92N	108.1
C91A—C92A—H92B	109.4	C94G—C93G—C92G	113 (3)
H92A—C92A—H92B	108.0	C94G—C93G—H93M	108.9
C94A—C93A—C92A	111.1 (15)	C92G—C93G—H93M	108.9
C94A—C93A—H93A	109.4	C94G—C93G—H93N	108.9
C92A—C93A—H93A	109.4	C92G—C93G—H93N	108.9
C94A—C93A—H93B	109.4	H93M—C93G—H93N	107.8
C92A—C93A—H93B	109.4	C93G—C94G—C95G	115 (3)
H93A—C93A—H93B	108.0	C93G—C94G—H94M	108.6
C93A—C94A—C95A	113.5 (13)	C95G—C94G—H94M	108.6
C93A—C94A—H94A	108.9	C93G—C94G—H94N	108.6
C95A—C94A—H94A	108.9	C95G—C94G—H94N	108.6
C93A—C94A—H94B	108.9	H94M—C94G—H94N	107.6
C95A—C94A—H94B	108.9	C94G—C95G—C90G	111 (3)
H94A—C94A—H94B	107.7	C94G—C95G—H95M	109.4
C94A—C95A—C90A	109.5 (13)	C90G—C95G—H95M	109.4
C94A—C95A—H95A	109.8	C94G—C95G—H95N	109.4
C90A—C95A—H95A	109.8	C90G—C95G—H95N	109.4
C94A—C95A—H95B	109.8	H95M—C95G—H95N	108.0
C90A—C95A—H95B	109.8	C91H—C90H—C92H^v	113.0 (13)
H95A—C95A—H95B	108.2	C91H—C90H—H90O	109.0
C91B—C90B—C95B	111.0 (14)	C92H^v—C90H—H90O	109.0
C91B—C90B—H90C	109.4	C91H—C90H—H90P	109.0
C95B—C90B—H90C	109.4	C92H^v—C90H—H90P	109.0
C91B—C90B—H90D	109.4	H90O—C90H—H90P	107.8
C95B—C90B—H90D	109.4	C90H—C91H—C92H	109.8 (14)
H90C—C90B—H90D	108.0	C90H—C91H—H91O	109.7
C90B—C91B—C92B	113.5 (12)	C92H—C91H—H91O	109.7
C90B—C91B—H91C	108.9	C90H—C91H—H91P	109.7
C92B—C91B—H91C	108.9	C92H—C91H—H91P	109.7
C90B—C91B—H91D	108.9	H91O—C91H—H91P	108.2
C92B—C91B—H91D	108.9	C91H—C92H—C90H^v	107.9 (13)
H91C—C91B—H91D	107.7	C91H—C92H—H92O	110.1
C93B—C92B—C91B	109.6 (15)	C90H^v—C92H—H92O	110.1
C93B—C92B—H92C	109.7	C91H—C92H—H92P	110.1
C91B—C92B—H92C	109.7	C90H^v—C92H—H92P	110.1
C93B—C92B—H92D	109.7	H92O—C92H—H92P	108.4
C91B—C92B—H92D	109.7
C106—N101—C102—C103	−2.3 (19)	Zn1A^iv—N161—C162—C163	176.9 (8)
Zn1B—N101—C102—C103	179.9 (11)	N161—C162—C163—C164	−0.9 (16)
Zn1A—N101—C102—C103	169.2 (11)	C162—C163—C164—C165	−0.2 (14)
N101—C102—C103—C104	1 (2)	C162—C163—C164—C175	−179.9 (8)
C102—C103—C104—C105	0.2 (17)	C163—C164—C165—C166	−0.1 (12)
C102—C103—C104—C131	178.0 (11)	C175—C164—C165—C166	179.7 (7)
C103—C104—C105—C106	−0.2 (13)	C162—N161—C166—C165	−2.5 (14)
C131—C104—C105—C106	−178.1 (7)	Zn1B^iv—N161—C166—C165	179.9 (7)
C102—N101—C106—C105	2.2 (15)	Zn1A^iv—N161—C166—C165	−176.3 (7)
Zn1B—N101—C106—C105	−179.7 (8)	C164—C165—C166—N161	1.5 (14)
Zn1A—N101—C106—C105	−168.9 (7)	C145—C144—C171—N176	9.9 (10)
C104—C105—C106—N101	−1.0 (13)	C143—C144—C171—N176	−171.5 (7)
C116—N111—C112—C113	−1.7 (13)	C145—C144—C171—N172	−170.6 (6)
Zn2—N111—C112—C113	−178.0 (7)	C143—C144—C171—N172	7.9 (10)
N111—C112—C113—C114	2.3 (14)	N176—C171—N172—C173	2.4 (9)
C112—C113—C114—C115	−0.8 (12)	C144—C171—N172—C173	−177.1 (5)
C112—C113—C114—C133	176.7 (7)	C171—N172—C173—N174	0.2 (9)
C113—C114—C115—C116	−1.2 (9)	C171—N172—C173—C154	−179.9 (5)
C133—C114—C115—C116	−178.7 (5)	C155—C154—C173—N172	173.9 (6)
C112—N111—C116—C115	−0.5 (10)	C153—C154—C173—N172	−6.7 (9)
Zn2—N111—C116—C115	175.8 (5)	C155—C154—C173—N174	−6.2 (9)
C114—C115—C116—N111	1.9 (9)	C153—C154—C173—N174	173.2 (6)
C126—N121—C122—C123	2.8 (9)	N172—C173—N174—C175	−3.0 (9)
Zn3—N121—C122—C123	−165.9 (5)	C154—C173—N174—C175	177.1 (6)
N121—C122—C123—C124	0.2 (10)	C173—N174—C175—N176	3.9 (10)
C122—C123—C124—C125	−2.9 (9)	C173—N174—C175—C164	−172.9 (6)
C122—C123—C124—C135	175.9 (6)	C163—C164—C175—N176	−172.1 (7)
C123—C124—C125—C126	2.6 (8)	C165—C164—C175—N176	8.2 (10)
C135—C124—C125—C126	−176.2 (5)	C163—C164—C175—N174	4.8 (10)
C122—N121—C126—C125	−3.0 (8)	C165—C164—C175—N174	−174.9 (7)
Zn3—N121—C126—C125	165.2 (4)	N174—C175—N176—C171	−1.7 (10)
C124—C125—C126—N121	0.3 (8)	C164—C175—N176—C171	175.0 (6)
C103—C104—C131—N136	165.9 (9)	N172—C171—N176—C175	−1.7 (9)
C105—C104—C131—N136	−16.4 (10)	C144—C171—N176—C175	177.7 (6)
C103—C104—C131—N132	−12.9 (11)	C95A—C90A—C91A—C92A	−56.1 (18)
C105—C104—C131—N132	164.8 (7)	C90A—C91A—C92A—C93A	55.6 (19)
N136—C131—N132—C133	3.0 (9)	C91A—C92A—C93A—C94A	−54.6 (19)
C104—C131—N132—C133	−178.3 (5)	C92A—C93A—C94A—C95A	55 (2)
C131—N132—C133—N134	−1.2 (9)	C93A—C94A—C95A—C90A	−55 (2)
C131—N132—C133—C114	−178.9 (5)	C91A—C90A—C95A—C94A	54.9 (16)
C115—C114—C133—N132	−153.8 (6)	C95B—C90B—C91B—C92B	57.4 (18)
C113—C114—C133—N132	28.8 (9)	C90B—C91B—C92B—C93B	−54 (2)
C115—C114—C133—N134	28.3 (8)	C91B—C92B—C93B—C94B	49 (2)
C113—C114—C133—N134	−149.1 (7)	C92B—C93B—C94B—C95B	−51.5 (18)
N132—C133—N134—C135	−1.7 (8)	C93B—C94B—C95B—C90B	53.9 (17)
C114—C133—N134—C135	176.0 (5)	C91B—C90B—C95B—C94B	−58.1 (17)
C133—N134—C135—N136	3.3 (8)	C95C—C90C—C91C—C92C	58 (3)
C133—N134—C135—C124	−176.2 (5)	C90C—C91C—C92C—C93C	−59 (2)
C125—C124—C135—N136	174.7 (5)	C91C—C92C—C93C—C94C	58 (2)
C123—C124—C135—N136	−4.1 (8)	C92C—C93C—C94C—C95C	−53 (2)
C125—C124—C135—N134	−5.7 (8)	C91C—C90C—C95C—C94C	−54 (3)
C123—C124—C135—N134	175.5 (5)	C93C—C94C—C95C—C90C	50 (3)
N134—C135—N136—C131	−1.9 (8)	C95D—C90D—C91D—C92D	61 (4)
C124—C135—N136—C131	177.7 (5)	C90D—C91D—C92D—C93D	−63 (4)
N132—C131—N136—C135	−1.6 (9)	C91D—C92D—C93D—C94D	62 (4)
C104—C131—N136—C135	179.7 (5)	C92D—C93D—C94D—C95D	−58 (4)
C146—N141—C142—C143	0.2 (13)	C91D—C90D—C95D—C94D	−59 (4)
Zn2—N141—C142—C143	−176.7 (7)	C93D—C94D—C95D—C90D	58 (4)
N141—C142—C143—C144	−0.3 (14)	C95E—C90E—C91E—C92E	−57 (2)
C142—C143—C144—C145	0.1 (12)	C90E—C91E—C92E—C93E	55 (2)
C142—C143—C144—C171	−178.6 (7)	C91E—C92E—C93E—C94E	−55 (2)
C143—C144—C145—C146	0.3 (11)	C92E—C93E—C94E—C95E	60 (3)
C171—C144—C145—C146	179.0 (7)	C93E—C94E—C95E—C90E	−62 (3)
C142—N141—C146—C145	0.2 (13)	C91E—C90E—C95E—C94E	58 (2)
Zn2—N141—C146—C145	177.2 (6)	C95F—C90F—C91F—C92F	61 (6)
C144—C145—C146—N141	−0.5 (13)	C90F—C91F—C92F—C93F	−64 (5)
C156—N151—C152—C153	−5.9 (11)	C91F—C92F—C93F—C94F	64 (5)
Zn3^iii—N151—C152—C153	166.5 (6)	C92F—C93F—C94F—C95F	−61 (6)
N151—C152—C153—C154	1.2 (11)	C91F—C90F—C95F—C94F	−59 (6)
C152—C153—C154—C155	3.7 (10)	C93F—C94F—C95F—C90F	60 (6)
C152—C153—C154—C173	−175.7 (6)	C95G—C90G—C91G—C92G	60 (6)
C153—C154—C155—C156	−3.9 (11)	C90G—C91G—C92G—C93G	−56 (6)
C173—C154—C155—C156	175.6 (6)	C91G—C92G—C93G—C94G	48 (7)
C152—N151—C156—C155	5.8 (11)	C92G—C93G—C94G—C95G	−47 (7)
Zn3^iii—N151—C156—C155	−166.4 (6)	C93G—C94G—C95G—C90G	51 (6)
C154—C155—C156—N151	−0.9 (12)	C91G—C90G—C95G—C94G	−56 (6)
C166—N161—C162—C163	2.2 (14)	C92H^v—C90H—C91H—C92H	59 (2)
Zn1B^iv—N161—C162—C163	179.5 (8)	C90H—C91H—C92H—C90H^v	−56.4 (19)

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

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
C106—H106···I12A	0.95	2.96	3.614 (9)	127
C106—H106···I12B	0.95	3.03	3.734 (10)	132
C116—H116···I22A	0.95	3.17	3.786 (7)	124
C116—H116···I22B	0.95	3.13	3.748 (11)	124
C122—H122···I31	0.95	3.12	3.782 (6)	128
C126—H126···I32	0.95	3.22	3.834 (6)	124
C142—H142···I21A	0.95	3.18	3.760 (7)	121
C142—H142···I12B^vi	0.95	3.26	3.922 (10)	128
C142—H142···I21B	0.95	3.16	3.736 (10)	121
C143—H143···I12A^vi	0.95	3.15	3.940 (7)	141
C143—H143···I12B^vi	0.95	3.22	3.891 (7)	130
C146—H146···I31^vii	0.95	3.03	3.828 (6)	143
C152—H152···I11A^vi	0.95	3.18	3.996 (6)	145
C152—H152···I11B^vi	0.95	2.97	3.782 (9)	144
C156—H156···I21A^viii	0.95	3.31	3.947 (7)	126
C156—H156···N121^iii	0.95	2.69	3.268 (8)	120
C162—H162···I11A^iv	0.95	2.94	3.680 (8)	136
C162—H162···I11B^iv	0.95	3.01	3.640 (8)	125

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

(guaiazulene)

Crystal data

C73.50H78.76I6N12Zn3	F(000) = 8094
Mr = 2087.75	Dx = 1.753 Mg m^−3
Monoclinic, C2/c	Cu Kα radiation, λ = 1.54184 Å
a = 35.0725 (6) Å	Cell parameters from 22504 reflections
b = 14.8911 (3) Å	θ = 4.2–76.2°
c = 30.9658 (6) Å	µ = 19.81 mm^−1
β = 101.956 (2)°	T = 100 K
V = 15821.6 (5) Å^3	Block, black
Z = 8	0.19 × 0.09 × 0.06 mm

Data collection

SuperNova, Dual, Cu at zero, AtlasS2 diffractometer	16450 independent reflections
Radiation source: sealed X-ray tube, SuperNova (Cu) X-ray Source	15108 reflections with I > 2σ(I)
Mirror monochromator	Rint = 0.028
ω scans	θmax = 76.8°, θmin = 4.3°
Absorption correction: gaussian CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) Numerical absorption correction based on gaussian integration over a multifaceted crystal model Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.	h = −42→44
Tmin = 0.162, Tmax = 0.495	k = −15→18
56858 measured reflections	l = −36→39

Refinement

Refinement on F^2	Primary atom site location: iterative
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.038	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.104	H-atom parameters constrained
S = 1.06	w = 1/[σ^2(Fo^2) + (0.0528P)^2 + 37.9066P] where P = (Fo^2 + 2Fc^2)/3
16450 reflections	(Δ/σ)max = 0.002
1257 parameters	Δρmax = 1.04 e Å^−3
717 restraints	Δρmin = −0.82 e Å^−3

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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
Zn1	0.87485 (2)	−0.09876 (4)	0.93895 (2)	0.04986 (14)
I11A	0.85002 (17)	−0.0868 (4)	1.01155 (16)	0.101 (2)	0.299 (15)
I12A	0.89145 (12)	−0.2394 (2)	0.9067 (2)	0.104 (2)	0.299 (15)
I11B	0.85188 (5)	−0.08888 (13)	1.01026 (4)	0.0613 (5)	0.701 (15)
I12B	0.89084 (4)	−0.24265 (10)	0.89993 (8)	0.0637 (4)	0.701 (15)
Zn2	0.57771 (2)	−0.12044 (3)	0.59766 (2)	0.04544 (13)
I21A	0.52207 (17)	−0.1522 (5)	0.63138 (15)	0.0614 (9)	0.382 (16)
I22A	0.61457 (12)	−0.2362 (2)	0.5581 (2)	0.0838 (13)	0.382 (16)
I21B	0.51831 (8)	−0.1396 (2)	0.63402 (8)	0.0535 (5)	0.618 (16)
I22B	0.61317 (3)	−0.23869 (11)	0.56412 (8)	0.0473 (5)	0.618 (16)
Zn3A	0.67354 (12)	0.3543 (3)	0.27329 (15)	0.0386 (5)	0.620 (9)
I31A	0.62883 (4)	0.33336 (12)	0.19820 (6)	0.0541 (3)	0.620 (9)
I32A	0.73540 (5)	0.26495 (11)	0.29640 (4)	0.0477 (3)	0.620 (9)
Zn3B	0.6773 (3)	0.3543 (6)	0.2814 (3)	0.0607 (17)	0.380 (9)
I31B	0.63378 (17)	0.3201 (3)	0.20691 (17)	0.0924 (10)	0.380 (9)
I32B	0.74287 (18)	0.2732 (3)	0.3084 (3)	0.0886 (12)	0.380 (9)
N101	0.83405 (10)	−0.0313 (2)	0.89221 (11)	0.0440 (7)
C102	0.82547 (13)	0.0545 (3)	0.89927 (13)	0.0521 (10)
H102	0.8399	0.0840	0.9247	0.062*
C103	0.79680 (13)	0.1019 (3)	0.87150 (13)	0.0481 (9)
H103	0.7920	0.1631	0.8772	0.058*
C104	0.77491 (11)	0.0580 (2)	0.83486 (11)	0.0383 (7)
C105	0.78422 (12)	−0.0304 (3)	0.82709 (13)	0.0454 (8)
H105	0.7703	−0.0616	0.8019	0.055*
C106	0.81388 (12)	−0.0724 (3)	0.85635 (14)	0.0472 (9)
H106	0.8202	−0.1327	0.8508	0.057*
N111	0.61841 (11)	−0.0515 (2)	0.64436 (11)	0.0467 (8)
C112	0.61025 (19)	0.0322 (3)	0.6538 (2)	0.084 (2)
H112	0.5875	0.0595	0.6369	0.100*
C113	0.63329 (17)	0.0818 (3)	0.68688 (19)	0.0732 (18)
H113	0.6267	0.1419	0.6924	0.088*
C114	0.66623 (11)	0.0420 (2)	0.71194 (11)	0.0372 (7)
C115	0.67454 (11)	−0.0458 (2)	0.70263 (12)	0.0390 (7)
H115	0.6967	−0.0752	0.7196	0.047*
C116	0.65014 (11)	−0.0906 (2)	0.66822 (12)	0.0412 (8)
H116	0.6562	−0.1505	0.6615	0.049*
N121	0.68623 (11)	0.5080 (2)	0.78096 (13)	0.0477 (7)
C122	0.66065 (15)	0.4520 (3)	0.75685 (18)	0.0575 (11)
H122	0.6378	0.4763	0.7388	0.069*
C123	0.66605 (14)	0.3606 (3)	0.75709 (17)	0.0563 (11)
H123	0.6476	0.3231	0.7388	0.068*
C124	0.69859 (11)	0.3237 (2)	0.78416 (13)	0.0408 (7)
C125	0.72465 (13)	0.3816 (3)	0.80989 (15)	0.0491 (9)
H125	0.7472	0.3591	0.8292	0.059*
C126	0.71721 (14)	0.4732 (3)	0.80695 (16)	0.0529 (10)
H126	0.7353	0.5127	0.8245	0.063*
C131	0.74251 (10)	0.1034 (2)	0.80474 (11)	0.0363 (7)
N132	0.72174 (9)	0.05302 (18)	0.77240 (9)	0.0346 (6)
C133	0.69094 (10)	0.0942 (2)	0.74772 (11)	0.0343 (6)
N134	0.68096 (9)	0.17967 (19)	0.75219 (10)	0.0369 (6)
C135	0.70558 (10)	0.2255 (2)	0.78320 (12)	0.0364 (7)
N136	0.73600 (9)	0.1905 (2)	0.81132 (10)	0.0382 (6)
N141	0.56489 (10)	−0.0155 (2)	0.55245 (10)	0.0437 (7)
C142	0.53410 (12)	0.0379 (3)	0.54962 (12)	0.0440 (8)
H142	0.5153	0.0240	0.5666	0.053*
C143	0.52846 (11)	0.1130 (3)	0.52287 (12)	0.0425 (8)
H143	0.5066	0.1509	0.5223	0.051*
C144	0.55492 (10)	0.1323 (2)	0.49702 (10)	0.0353 (7)
C145	0.58652 (13)	0.0764 (3)	0.49889 (17)	0.0542 (10)
H145	0.6052	0.0873	0.4812	0.065*
C146	0.59021 (14)	0.0038 (3)	0.52741 (19)	0.0623 (12)
H146	0.6122	−0.0344	0.5291	0.075*
N151	0.64141 (10)	0.3376 (2)	0.32283 (11)	0.0437 (7)
C152	0.60707 (14)	0.3803 (3)	0.31823 (15)	0.0521 (9)
H152	0.5995	0.4205	0.2942	0.062*
C153	0.58229 (12)	0.3677 (3)	0.34718 (13)	0.0484 (9)
H153	0.5582	0.3990	0.3431	0.058*
C154	0.59327 (11)	0.3084 (2)	0.38236 (11)	0.0380 (7)
C155	0.62852 (12)	0.2637 (3)	0.38698 (13)	0.0457 (8)
H155	0.6366	0.2220	0.4103	0.055*
C156	0.65168 (12)	0.2809 (3)	0.35696 (15)	0.0477 (9)
H156	0.6761	0.2512	0.3606	0.057*
N161	0.42303 (10)	0.5158 (3)	0.44394 (11)	0.0502 (8)
C162	0.43635 (11)	0.4644 (3)	0.47877 (13)	0.0442 (8)
H162	0.4242	0.4674	0.5034	0.053*
C163	0.46734 (11)	0.4065 (3)	0.48030 (13)	0.0429 (8)
H163	0.4762	0.3701	0.5056	0.051*
C164	0.48536 (10)	0.4021 (3)	0.44491 (12)	0.0398 (7)
C165	0.4714 (2)	0.4555 (5)	0.40886 (18)	0.088 (2)
H165	0.4828	0.4536	0.3836	0.105*
C166	0.4406 (2)	0.5119 (6)	0.41027 (19)	0.098 (3)
H166	0.4316	0.5501	0.3857	0.117*
C171	0.55061 (9)	0.2133 (2)	0.46851 (10)	0.0337 (6)
N172	0.57455 (8)	0.2221 (2)	0.44040 (9)	0.0353 (6)
C173	0.56766 (10)	0.2936 (2)	0.41410 (11)	0.0359 (7)
N174	0.53931 (9)	0.3537 (2)	0.41392 (10)	0.0381 (6)
C175	0.51770 (10)	0.3391 (2)	0.44391 (11)	0.0357 (7)
N176	0.52231 (8)	0.2713 (2)	0.47287 (9)	0.0354 (6)
C401	0.3117 (2)	−0.0259 (5)	0.6104 (2)	0.0814 (17)
C402	0.3172 (2)	−0.0624 (4)	0.6515 (2)	0.0795 (16)
H402	0.2942	−0.0871	0.6584	0.095*
C403	0.3499 (2)	−0.0705 (4)	0.6855 (2)	0.0728 (15)
H403	0.3448	−0.0977	0.7115	0.087*
C404	0.3875 (2)	−0.0472 (4)	0.6885 (2)	0.0801 (17)
C405	0.4032 (2)	−0.0056 (5)	0.6544 (2)	0.0852 (17)
H405	0.4307	0.0020	0.6599	0.102*
C406	0.3820 (2)	0.0254 (5)	0.6132 (2)	0.0832 (17)
C407	0.3406 (2)	0.0179 (4)	0.5934 (2)	0.0791 (16)
C408	0.3342 (3)	0.0596 (6)	0.5521 (3)	0.101 (2)
H408	0.3101	0.0634	0.5314	0.121*
C409	0.3702 (3)	0.0949 (6)	0.5470 (3)	0.106 (3)
H409	0.3739	0.1299	0.5225	0.127*
C410	0.4000 (3)	0.0714 (6)	0.5829 (3)	0.102 (2)
C411	0.2708 (2)	−0.0330 (7)	0.5804 (3)	0.108 (3)
H41A	0.2710	−0.0042	0.5520	0.162*
H41B	0.2637	−0.0964	0.5756	0.162*
H41C	0.2518	−0.0029	0.5946	0.162*
C412	0.4168 (3)	−0.0688 (5)	0.7308 (2)	0.094 (2)
H412	0.4019	−0.0843	0.7541	0.112*
C413	0.4439 (5)	0.0135 (9)	0.7477 (4)	0.204 (8)
H41D	0.4279	0.0656	0.7515	0.306*
H41E	0.4610	−0.0017	0.7760	0.306*
H41F	0.4599	0.0278	0.7261	0.306*
C414	0.4421 (3)	−0.1484 (6)	0.7251 (3)	0.104 (2)
H41G	0.4604	−0.1602	0.7530	0.156*
H41H	0.4256	−0.2013	0.7167	0.156*
H41I	0.4565	−0.1352	0.7020	0.156*
C415	0.4426 (3)	0.0939 (10)	0.5869 (5)	0.158 (5)
H41J	0.4576	0.0703	0.6149	0.236*
H41K	0.4521	0.0666	0.5623	0.236*
H41L	0.4458	0.1592	0.5861	0.236*
C501	0.777 (3)	0.539 (7)	0.444 (3)	0.88 (8)	0.186 (6)
C502	0.741 (4)	0.585 (7)	0.415 (3)	0.88 (8)	0.186 (6)
H502	0.7452	0.6426	0.4036	1.060*	0.186 (6)
C503	0.704 (3)	0.549 (7)	0.403 (3)	0.89 (8)	0.186 (6)
H503	0.6862	0.5874	0.3853	1.064*	0.186 (6)
C504	0.688 (3)	0.468 (8)	0.413 (2)	0.89 (8)	0.186 (6)
C505	0.709 (3)	0.396 (7)	0.440 (2)	0.89 (8)	0.186 (6)
H505	0.6931	0.3452	0.4434	1.071*	0.186 (6)
C506	0.749 (3)	0.388 (6)	0.463 (2)	0.88 (8)	0.186 (6)
C507	0.781 (3)	0.457 (7)	0.464 (2)	0.87 (8)	0.186 (6)
C508	0.811 (3)	0.418 (9)	0.488 (3)	0.86 (8)	0.186 (6)
H508	0.8363	0.4430	0.4960	1.035*	0.186 (6)
C509	0.799 (4)	0.330 (8)	0.502 (4)	0.86 (8)	0.186 (6)
H509	0.8176	0.2920	0.5203	1.030*	0.186 (6)
C510	0.764 (4)	0.308 (7)	0.489 (3)	0.87 (8)	0.186 (6)
C511	0.811 (4)	0.599 (9)	0.448 (4)	0.89 (9)	0.186 (6)
H51A	0.8034	0.6543	0.4312	1.342*	0.186 (6)
H51B	0.8210	0.6132	0.4789	1.342*	0.186 (6)
H51C	0.8316	0.5688	0.4359	1.342*	0.186 (6)
C512	0.645 (3)	0.455 (10)	0.394 (3)	0.89 (8)	0.186 (6)
H512	0.6400	0.4177	0.3660	1.069*	0.186 (6)
C513	0.627 (4)	0.41 (2)	0.431 (6)	0.90 (10)	0.186 (6)
H51D	0.5994	0.3995	0.4208	1.350*	0.186 (6)
H51E	0.6405	0.3526	0.4398	1.350*	0.186 (6)
H51F	0.6314	0.4501	0.4570	1.350*	0.186 (6)
C514	0.623 (4)	0.552 (12)	0.387 (12)	0.87 (9)	0.186 (6)
H51G	0.5952	0.5429	0.3741	1.304*	0.186 (6)
H51H	0.6260	0.5823	0.4152	1.304*	0.186 (6)
H51I	0.6346	0.5884	0.3665	1.304*	0.186 (6)
C515	0.738 (5)	0.222 (8)	0.494 (5)	0.87 (9)	0.186 (6)
H51J	0.7111	0.2326	0.4782	1.303*	0.186 (6)
H51K	0.7485	0.1689	0.4827	1.303*	0.186 (6)
H51L	0.7378	0.2133	0.5257	1.303*	0.186 (6)
C601	0.4815 (10)	0.535 (3)	0.7712 (16)	0.069 (12)	0.278 (10)
C602	0.4495 (14)	0.492 (4)	0.792 (2)	0.072 (12)	0.278 (10)
H602	0.4318	0.5312	0.8016	0.086*	0.278 (10)
C603	0.4445 (10)	0.401 (2)	0.7970 (12)	0.064 (7)	0.278 (10)
H603	0.4274	0.3872	0.8162	0.077*	0.278 (10)
C604	0.4593 (8)	0.3254 (19)	0.7800 (11)	0.067 (7)	0.278 (10)
C605	0.4894 (7)	0.3228 (16)	0.7541 (9)	0.074 (7)	0.278 (10)
H605	0.4949	0.2652	0.7436	0.089*	0.278 (10)
C606	0.5121 (9)	0.3959 (15)	0.7421 (8)	0.067 (6)	0.278 (10)
C607	0.5057 (11)	0.4962 (17)	0.7465 (17)	0.064 (10)	0.278 (10)
C608	0.5310 (18)	0.531 (4)	0.727 (2)	0.072 (12)	0.278 (10)
H608	0.5347	0.5938	0.7237	0.087*	0.278 (10)
C609	0.5533 (17)	0.460 (4)	0.7115 (15)	0.085 (12)	0.278 (10)
H609	0.5740	0.4732	0.6970	0.102*	0.278 (10)
C610	0.5436 (11)	0.381 (3)	0.7182 (10)	0.080 (9)	0.278 (10)
C611	0.4807 (13)	0.6332 (18)	0.7748 (19)	0.076 (9)	0.278 (10)
H61A	0.4623	0.6506	0.7933	0.114*	0.278 (10)
H61B	0.5068	0.6551	0.7883	0.114*	0.278 (10)
H61C	0.4724	0.6594	0.7454	0.114*	0.278 (10)
C612	0.4411 (9)	0.2339 (18)	0.7885 (11)	0.081 (9)	0.278 (10)
H612	0.4284	0.2013	0.7611	0.098*	0.278 (10)
C613	0.4124 (14)	0.262 (4)	0.819 (2)	0.33 (4)	0.278 (10)
H61D	0.3990	0.2081	0.8267	0.496*	0.278 (10)
H61E	0.4271	0.2897	0.8459	0.496*	0.278 (10)
H61F	0.3932	0.3043	0.8032	0.496*	0.278 (10)
C614	0.4737 (8)	0.1746 (19)	0.8222 (13)	0.104 (10)	0.278 (10)
H61G	0.4624	0.1166	0.8278	0.156*	0.278 (10)
H61H	0.4964	0.1646	0.8089	0.156*	0.278 (10)
H61I	0.4818	0.2070	0.8502	0.156*	0.278 (10)
C615	0.5583 (9)	0.283 (3)	0.7082 (13)	0.099 (13)	0.278 (10)
H61J	0.5424	0.2375	0.7191	0.148*	0.278 (10)
H61K	0.5558	0.2755	0.6763	0.148*	0.278 (10)
H61L	0.5857	0.2756	0.7229	0.148*	0.278 (10)
C701	0.4952 (19)	0.560 (2)	0.757 (2)	0.090 (16)	0.222 (10)
C702	0.528 (2)	0.558 (3)	0.731 (2)	0.075 (16)	0.222 (10)
H702	0.5428	0.6108	0.7302	0.090*	0.222 (10)
C703	0.5379 (15)	0.484 (3)	0.708 (2)	0.068 (12)	0.222 (10)
H703	0.5563	0.4976	0.6903	0.081*	0.222 (10)
C704	0.5261 (13)	0.395 (2)	0.7062 (14)	0.093 (10)	0.222 (10)
C705	0.4989 (13)	0.354 (2)	0.7299 (14)	0.102 (11)	0.222 (10)
H705	0.4957	0.2913	0.7255	0.123*	0.222 (10)
C706	0.4759 (14)	0.392 (2)	0.7591 (17)	0.117 (15)	0.222 (10)
C707	0.4730 (15)	0.492 (2)	0.7695 (18)	0.101 (14)	0.222 (10)
C708	0.449 (3)	0.492 (4)	0.795 (4)	0.101 (18)	0.222 (10)
H708	0.4415	0.5429	0.8097	0.121*	0.222 (10)
C709	0.4328 (16)	0.402 (4)	0.797 (2)	0.116 (18)	0.222 (10)
H709	0.4117	0.3906	0.8108	0.139*	0.222 (10)
C710	0.4485 (15)	0.339 (4)	0.779 (2)	0.117 (18)	0.222 (10)
C711	0.489 (2)	0.653 (2)	0.769 (3)	0.11 (3)	0.222 (10)
H71A	0.5068	0.6929	0.7576	0.163*	0.222 (10)
H71B	0.4620	0.6709	0.7565	0.163*	0.222 (10)
H71C	0.4938	0.6583	0.8013	0.163*	0.222 (10)
C712	0.5434 (11)	0.334 (2)	0.6750 (12)	0.117 (12)	0.222 (10)
H712	0.5693	0.3560	0.6705	0.140*	0.222 (10)
C713	0.5118 (14)	0.329 (3)	0.6305 (12)	0.126 (15)	0.222 (10)
H71D	0.5214	0.2911	0.6093	0.188*	0.222 (10)
H71E	0.4876	0.3043	0.6363	0.188*	0.222 (10)
H71F	0.5068	0.3900	0.6181	0.188*	0.222 (10)
C714	0.5447 (17)	0.232 (3)	0.6929 (19)	0.15 (2)	0.222 (10)
H71G	0.5557	0.1926	0.6731	0.226*	0.222 (10)
H71H	0.5610	0.2287	0.7227	0.226*	0.222 (10)
H71I	0.5183	0.2117	0.6937	0.226*	0.222 (10)
C715	0.4326 (17)	0.242 (3)	0.760 (2)	0.22 (3)	0.222 (10)
H71J	0.4529	0.2108	0.7480	0.333*	0.222 (10)
H71K	0.4256	0.2060	0.7835	0.333*	0.222 (10)
H71L	0.4095	0.2497	0.7360	0.333*	0.222 (10)
C90A	0.7805 (3)	0.2948 (9)	0.4409 (4)	0.122 (4)	0.814 (6)
H90A	0.7819	0.2758	0.4107	0.147*	0.814 (6)
H90B	0.7880	0.2429	0.4609	0.147*	0.814 (6)
C91A	0.7410 (2)	0.3210 (8)	0.4418 (3)	0.102 (3)	0.814 (6)
H91A	0.7388	0.3322	0.4727	0.123*	0.814 (6)
H91B	0.7230	0.2713	0.4301	0.123*	0.814 (6)
C92A	0.7291 (3)	0.4043 (6)	0.4147 (3)	0.093 (3)	0.814 (6)
H92A	0.7289	0.3911	0.3833	0.111*	0.814 (6)
H92B	0.7024	0.4215	0.4171	0.111*	0.814 (6)
C93A	0.7557 (3)	0.4801 (8)	0.4293 (4)	0.118 (4)	0.814 (6)
H93A	0.7551	0.4960	0.4602	0.141*	0.814 (6)
H93B	0.7473	0.5331	0.4105	0.141*	0.814 (6)
C94A	0.7961 (4)	0.4538 (10)	0.4260 (5)	0.145 (5)	0.814 (6)
H94A	0.8142	0.5045	0.4355	0.175*	0.814 (6)
H94B	0.7968	0.4393	0.3950	0.175*	0.814 (6)
C95A	0.8092 (3)	0.3720 (10)	0.4553 (6)	0.161 (7)	0.814 (6)
H95A	0.8099	0.3874	0.4866	0.193*	0.814 (6)
H95B	0.8357	0.3537	0.4525	0.193*	0.814 (6)
C90B	0.6138 (8)	0.6562 (18)	0.4246 (7)	0.322 (14)	0.814 (6)
H90C	0.6250	0.6323	0.4544	0.387*	0.814 (6)
H90D	0.6089	0.7215	0.4259	0.387*	0.814 (6)
C91B	0.5773 (8)	0.6014 (15)	0.3995 (6)	0.295 (13)	0.814 (6)
H91C	0.5813	0.5361	0.4047	0.354*	0.814 (6)
H91D	0.5534	0.6200	0.4093	0.354*	0.814 (6)
C92B	0.5745 (8)	0.6233 (12)	0.3519 (5)	0.250 (11)	0.814 (6)
H92C	0.5469	0.6184	0.3364	0.301*	0.814 (6)
H92D	0.5895	0.5783	0.3389	0.301*	0.814 (6)
C93B	0.5899 (9)	0.7206 (15)	0.3436 (10)	0.329 (14)	0.814 (6)
H93C	0.5775	0.7667	0.3591	0.395*	0.814 (6)
H93D	0.5843	0.7348	0.3116	0.395*	0.814 (6)
C94B	0.6359 (8)	0.7174 (14)	0.3627 (9)	0.266 (12)	0.814 (6)
H94C	0.6508	0.7161	0.3388	0.319*	0.814 (6)
H94D	0.6448	0.7687	0.3826	0.319*	0.814 (6)
C95B	0.6389 (9)	0.6290 (19)	0.3877 (10)	0.303 (14)	0.814 (6)
H95C	0.6663	0.6137	0.4012	0.364*	0.814 (6)
H95D	0.6268	0.5788	0.3687	0.364*	0.814 (6)
C90D	0.7270 (6)	0.7612 (15)	0.5324 (7)	0.218 (10)	0.814 (6)
H90E	0.7168	0.8221	0.5238	0.261*	0.814 (6)
H90F	0.7153	0.7405	0.5572	0.261*	0.814 (6)
C91D	0.7150 (7)	0.6978 (16)	0.4935 (9)	0.232 (10)	0.814 (6)
H91E	0.6863	0.6925	0.4860	0.279*	0.814 (6)
H91F	0.7261	0.6374	0.5014	0.279*	0.814 (6)
C92D	0.7301 (6)	0.7345 (19)	0.4529 (7)	0.261 (13)	0.814 (6)
H92E	0.7227	0.6937	0.4273	0.313*	0.814 (6)
H92F	0.7192	0.7949	0.4444	0.313*	0.814 (6)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Zn1	0.0445 (3)	0.0477 (3)	0.0472 (3)	−0.0158 (2)	−0.0139 (2)	0.0158 (2)
I11A	0.084 (3)	0.116 (3)	0.087 (3)	−0.038 (2)	−0.0192 (18)	0.063 (2)
I12A	0.133 (3)	0.0327 (11)	0.102 (2)	0.0025 (10)	−0.078 (3)	0.0063 (9)
I11B	0.0484 (6)	0.0900 (10)	0.0410 (6)	−0.0206 (5)	−0.0007 (4)	0.0213 (6)
I12B	0.0661 (6)	0.0507 (5)	0.0644 (6)	0.0063 (3)	−0.0091 (6)	0.0094 (3)
Zn2	0.0612 (3)	0.0309 (2)	0.0342 (2)	−0.0084 (2)	−0.0133 (2)	0.00254 (18)
I21A	0.0800 (14)	0.0472 (12)	0.0432 (12)	−0.0187 (10)	−0.0192 (11)	0.0052 (9)
I22A	0.155 (3)	0.0265 (7)	0.0520 (12)	0.0129 (8)	−0.0186 (10)	0.0047 (6)
I21B	0.0678 (5)	0.0557 (10)	0.0364 (4)	−0.0203 (5)	0.0092 (6)	−0.0039 (4)
I22B	0.0671 (10)	0.0315 (4)	0.0375 (5)	0.0037 (3)	−0.0026 (3)	0.0016 (3)
Zn3A	0.0519 (8)	0.0276 (8)	0.0378 (9)	0.0009 (5)	0.0132 (7)	0.0001 (6)
I31A	0.0818 (8)	0.0450 (5)	0.0345 (5)	−0.0054 (3)	0.0101 (4)	−0.0062 (3)
I32A	0.0605 (5)	0.0300 (3)	0.0593 (6)	0.0106 (3)	0.0284 (3)	0.0096 (3)
Zn3B	0.103 (4)	0.0241 (13)	0.070 (4)	−0.001 (2)	0.053 (3)	0.002 (2)
I31B	0.194 (3)	0.0471 (10)	0.0485 (13)	−0.0236 (12)	0.0534 (13)	−0.0110 (9)
I32B	0.0887 (18)	0.0461 (11)	0.153 (3)	0.0270 (11)	0.075 (2)	0.0420 (15)
N101	0.0466 (16)	0.0336 (15)	0.0432 (16)	−0.0113 (12)	−0.0105 (13)	0.0079 (12)
C102	0.063 (2)	0.040 (2)	0.0406 (19)	−0.0206 (18)	−0.0176 (17)	0.0044 (16)
C103	0.063 (2)	0.0291 (17)	0.0424 (19)	−0.0118 (16)	−0.0114 (17)	0.0002 (14)
C104	0.0446 (17)	0.0313 (16)	0.0335 (16)	−0.0075 (13)	−0.0044 (13)	0.0011 (13)
C105	0.0478 (19)	0.0359 (18)	0.0437 (19)	−0.0068 (15)	−0.0110 (15)	−0.0030 (15)
C106	0.049 (2)	0.0353 (18)	0.048 (2)	−0.0042 (15)	−0.0114 (16)	0.0013 (15)
N111	0.0609 (19)	0.0277 (14)	0.0402 (16)	−0.0043 (13)	−0.0156 (14)	0.0008 (12)
C112	0.098 (4)	0.031 (2)	0.088 (4)	0.014 (2)	−0.058 (3)	−0.014 (2)
C113	0.090 (3)	0.0269 (18)	0.075 (3)	0.009 (2)	−0.046 (3)	−0.0086 (19)
C114	0.0452 (17)	0.0263 (15)	0.0345 (16)	−0.0040 (13)	−0.0045 (13)	0.0036 (12)
C115	0.0436 (17)	0.0315 (16)	0.0366 (16)	−0.0001 (13)	−0.0044 (13)	−0.0021 (13)
C116	0.0506 (19)	0.0277 (16)	0.0393 (17)	−0.0029 (14)	−0.0047 (15)	−0.0007 (13)
N121	0.0566 (18)	0.0272 (14)	0.061 (2)	−0.0008 (13)	0.0150 (15)	−0.0035 (14)
C122	0.062 (2)	0.034 (2)	0.071 (3)	0.0009 (17)	0.001 (2)	−0.0026 (19)
C123	0.055 (2)	0.0334 (19)	0.071 (3)	−0.0011 (16)	−0.009 (2)	−0.0060 (18)
C124	0.0479 (18)	0.0263 (16)	0.0463 (19)	−0.0056 (14)	0.0056 (15)	−0.0039 (14)
C125	0.052 (2)	0.0328 (18)	0.056 (2)	−0.0040 (15)	−0.0021 (17)	−0.0073 (16)
C126	0.061 (2)	0.0312 (19)	0.063 (3)	−0.0095 (17)	0.0060 (19)	−0.0084 (17)
C131	0.0429 (17)	0.0285 (15)	0.0338 (16)	−0.0087 (13)	−0.0004 (13)	0.0013 (12)
N132	0.0423 (14)	0.0247 (12)	0.0325 (13)	−0.0052 (11)	−0.0024 (11)	0.0029 (10)
C133	0.0381 (15)	0.0270 (15)	0.0351 (16)	−0.0068 (12)	0.0014 (13)	0.0022 (12)
N134	0.0407 (14)	0.0262 (13)	0.0396 (14)	−0.0052 (11)	−0.0016 (11)	0.0013 (11)
C135	0.0425 (17)	0.0265 (15)	0.0387 (17)	−0.0079 (13)	0.0048 (13)	−0.0009 (13)
N136	0.0475 (15)	0.0261 (13)	0.0373 (14)	−0.0078 (11)	−0.0001 (12)	0.0002 (11)
N141	0.0489 (16)	0.0362 (15)	0.0390 (15)	−0.0025 (13)	−0.0075 (13)	0.0070 (12)
C142	0.051 (2)	0.043 (2)	0.0360 (17)	−0.0024 (16)	0.0045 (14)	0.0062 (15)
C143	0.0445 (18)	0.0419 (19)	0.0389 (17)	0.0040 (15)	0.0032 (14)	0.0023 (15)
C144	0.0396 (16)	0.0337 (16)	0.0271 (14)	0.0013 (13)	−0.0055 (12)	−0.0024 (12)
C145	0.052 (2)	0.046 (2)	0.067 (3)	0.0132 (18)	0.0172 (19)	0.019 (2)
C146	0.056 (2)	0.053 (3)	0.080 (3)	0.019 (2)	0.017 (2)	0.029 (2)
N151	0.0558 (18)	0.0317 (15)	0.0457 (17)	0.0012 (13)	0.0157 (14)	−0.0003 (12)
C152	0.061 (2)	0.050 (2)	0.047 (2)	0.0120 (19)	0.0140 (18)	0.0120 (18)
C153	0.050 (2)	0.054 (2)	0.0407 (19)	0.0118 (17)	0.0076 (16)	0.0109 (17)
C154	0.0441 (17)	0.0361 (17)	0.0313 (15)	0.0044 (14)	0.0020 (13)	−0.0013 (13)
C155	0.052 (2)	0.043 (2)	0.0418 (19)	0.0119 (16)	0.0094 (16)	0.0060 (15)
C156	0.052 (2)	0.0384 (19)	0.056 (2)	0.0093 (16)	0.0167 (17)	0.0021 (17)
N161	0.0468 (17)	0.055 (2)	0.0429 (17)	0.0211 (15)	−0.0053 (13)	−0.0037 (15)
C162	0.0413 (17)	0.045 (2)	0.0429 (18)	0.0091 (15)	0.0011 (14)	−0.0049 (16)
C163	0.0427 (18)	0.0409 (19)	0.0418 (18)	0.0079 (15)	0.0014 (14)	0.0036 (15)
C164	0.0390 (16)	0.0398 (18)	0.0360 (17)	0.0085 (14)	−0.0024 (13)	−0.0013 (14)
C165	0.097 (4)	0.120 (5)	0.051 (3)	0.072 (4)	0.027 (3)	0.035 (3)
C166	0.104 (5)	0.135 (6)	0.058 (3)	0.085 (5)	0.028 (3)	0.042 (4)
C171	0.0353 (15)	0.0327 (16)	0.0290 (14)	0.0028 (12)	−0.0028 (11)	−0.0033 (12)
N172	0.0382 (13)	0.0323 (14)	0.0313 (13)	0.0027 (11)	−0.0023 (11)	0.0004 (11)
C173	0.0371 (15)	0.0364 (17)	0.0302 (15)	0.0026 (13)	−0.0025 (12)	−0.0014 (13)
N174	0.0415 (14)	0.0338 (14)	0.0357 (14)	0.0071 (11)	0.0007 (11)	0.0042 (11)
C175	0.0361 (15)	0.0348 (16)	0.0324 (15)	0.0043 (13)	−0.0016 (12)	−0.0007 (13)
N176	0.0393 (14)	0.0330 (14)	0.0299 (13)	0.0060 (11)	−0.0020 (10)	0.0006 (11)
C401	0.099 (4)	0.071 (4)	0.080 (4)	0.020 (3)	0.033 (3)	−0.003 (3)
C402	0.102 (4)	0.057 (3)	0.083 (4)	0.017 (3)	0.028 (3)	−0.004 (3)
C403	0.104 (4)	0.052 (3)	0.072 (3)	0.009 (3)	0.039 (3)	−0.002 (2)
C404	0.111 (5)	0.065 (3)	0.067 (3)	0.010 (3)	0.026 (3)	−0.011 (3)
C405	0.107 (5)	0.077 (4)	0.076 (4)	0.000 (4)	0.030 (3)	−0.006 (3)
C406	0.112 (5)	0.066 (3)	0.080 (4)	0.003 (3)	0.042 (4)	0.001 (3)
C407	0.102 (4)	0.065 (3)	0.074 (3)	0.020 (3)	0.027 (3)	−0.002 (3)
C408	0.121 (6)	0.104 (6)	0.086 (5)	0.033 (5)	0.041 (4)	0.014 (4)
C409	0.142 (7)	0.085 (5)	0.106 (6)	0.028 (5)	0.059 (5)	0.033 (4)
C410	0.118 (6)	0.090 (5)	0.109 (6)	0.010 (4)	0.049 (5)	0.019 (4)
C411	0.097 (5)	0.133 (7)	0.095 (5)	0.024 (5)	0.023 (4)	−0.010 (5)
C412	0.128 (6)	0.083 (4)	0.068 (4)	0.009 (4)	0.016 (4)	−0.010 (3)
C413	0.283 (19)	0.132 (10)	0.144 (11)	−0.047 (12)	−0.081 (12)	−0.022 (8)
C414	0.110 (6)	0.114 (6)	0.081 (4)	0.023 (5)	0.004 (4)	−0.002 (4)
C415	0.127 (8)	0.184 (13)	0.178 (12)	−0.019 (8)	0.068 (8)	0.055 (10)
C501	0.87 (9)	0.88 (9)	0.89 (8)	−0.01 (4)	0.16 (5)	0.01 (4)
C502	0.87 (9)	0.88 (9)	0.88 (9)	−0.01 (4)	0.16 (5)	0.02 (4)
C503	0.88 (9)	0.89 (9)	0.89 (9)	0.00 (4)	0.16 (5)	0.03 (4)
C504	0.88 (9)	0.89 (9)	0.89 (8)	0.01 (4)	0.15 (4)	0.02 (4)
C505	0.88 (9)	0.89 (9)	0.89 (8)	0.01 (4)	0.15 (4)	0.01 (4)
C506	0.87 (9)	0.88 (9)	0.88 (8)	0.01 (4)	0.16 (4)	0.01 (4)
C507	0.86 (9)	0.87 (9)	0.88 (8)	0.00 (4)	0.16 (4)	0.01 (4)
C508	0.85 (9)	0.86 (9)	0.87 (9)	0.01 (4)	0.16 (5)	0.00 (4)
C509	0.85 (9)	0.86 (9)	0.86 (9)	0.01 (5)	0.16 (5)	0.01 (5)
C510	0.86 (9)	0.87 (9)	0.86 (9)	0.02 (4)	0.16 (5)	0.01 (4)
C511	0.86 (12)	0.90 (12)	0.90 (11)	0.00 (9)	0.15 (9)	−0.01 (8)
C512	0.88 (9)	0.89 (9)	0.89 (9)	0.01 (5)	0.16 (5)	0.01 (5)
C513	0.89 (12)	0.91 (12)	0.89 (12)	0.02 (9)	0.17 (9)	0.00 (9)
C514	0.85 (12)	0.88 (12)	0.86 (12)	0.02 (9)	0.16 (9)	−0.03 (9)
C515	0.87 (11)	0.88 (12)	0.85 (11)	0.09 (8)	0.14 (9)	0.01 (8)
C601	0.05 (2)	0.08 (2)	0.057 (16)	0.023 (18)	−0.035 (15)	−0.015 (19)
C602	0.050 (18)	0.09 (2)	0.060 (18)	0.037 (17)	−0.020 (16)	−0.023 (17)
C603	0.064 (15)	0.077 (16)	0.039 (12)	0.002 (13)	−0.018 (11)	−0.002 (12)
C604	0.056 (11)	0.064 (13)	0.070 (13)	0.010 (11)	−0.012 (10)	−0.014 (11)
C605	0.086 (16)	0.073 (13)	0.056 (12)	0.005 (10)	−0.002 (11)	−0.021 (11)
C606	0.067 (13)	0.082 (15)	0.046 (10)	0.006 (10)	0.002 (9)	−0.027 (10)
C607	0.06 (2)	0.080 (12)	0.044 (16)	0.008 (12)	−0.013 (14)	−0.012 (14)
C608	0.06 (2)	0.08 (3)	0.058 (17)	0.01 (2)	−0.024 (17)	−0.01 (2)
C609	0.08 (2)	0.12 (3)	0.050 (16)	0.01 (2)	0.000 (15)	−0.01 (2)
C610	0.075 (17)	0.12 (2)	0.040 (12)	0.007 (18)	0.002 (12)	−0.041 (15)
C611	0.062 (14)	0.08 (2)	0.085 (17)	0.008 (17)	0.010 (13)	0.00 (2)
C612	0.079 (16)	0.049 (12)	0.11 (2)	0.002 (11)	−0.002 (14)	−0.012 (13)
C613	0.26 (7)	0.32 (7)	0.36 (7)	0.00 (6)	−0.06 (6)	−0.02 (7)
C614	0.086 (16)	0.072 (15)	0.15 (3)	0.018 (13)	0.013 (17)	0.014 (16)
C615	0.067 (14)	0.13 (3)	0.10 (2)	−0.008 (19)	0.024 (15)	−0.07 (3)
C701	0.10 (3)	0.067 (15)	0.08 (3)	0.00 (2)	−0.03 (2)	−0.004 (19)
C702	0.08 (3)	0.05 (2)	0.07 (2)	−0.031 (19)	−0.03 (2)	−0.011 (17)
C703	0.07 (3)	0.06 (2)	0.061 (17)	−0.019 (18)	−0.01 (2)	0.020 (17)
C704	0.10 (2)	0.081 (18)	0.09 (2)	−0.035 (16)	0.005 (17)	0.002 (15)
C705	0.12 (2)	0.067 (18)	0.11 (2)	−0.020 (19)	−0.01 (2)	−0.005 (18)
C706	0.13 (3)	0.07 (2)	0.11 (2)	−0.013 (19)	−0.05 (2)	−0.011 (19)
C707	0.12 (3)	0.067 (19)	0.09 (2)	−0.02 (2)	−0.05 (2)	−0.02 (2)
C708	0.11 (3)	0.10 (3)	0.07 (3)	−0.01 (2)	−0.03 (2)	−0.02 (2)
C709	0.12 (3)	0.12 (3)	0.08 (3)	−0.03 (3)	−0.04 (2)	−0.01 (2)
C710	0.12 (3)	0.11 (3)	0.10 (3)	−0.01 (3)	−0.03 (2)	−0.01 (3)
C711	0.12 (5)	0.051 (16)	0.13 (5)	−0.01 (2)	−0.03 (3)	−0.01 (2)
C712	0.11 (2)	0.12 (3)	0.11 (2)	−0.01 (2)	0.02 (2)	−0.02 (2)
C713	0.15 (4)	0.10 (3)	0.13 (3)	0.02 (3)	0.03 (3)	−0.02 (2)
C714	0.12 (4)	0.18 (6)	0.17 (5)	0.06 (4)	0.06 (4)	0.01 (5)
C715	0.14 (4)	0.31 (6)	0.25 (5)	0.06 (4)	0.13 (4)	0.20 (5)
C90A	0.079 (5)	0.155 (11)	0.126 (9)	0.023 (6)	0.006 (5)	−0.019 (8)
C91A	0.079 (5)	0.146 (9)	0.077 (5)	0.027 (5)	0.005 (4)	0.023 (5)
C92A	0.098 (6)	0.112 (7)	0.069 (4)	0.009 (5)	0.019 (4)	0.006 (4)
C93A	0.112 (7)	0.148 (10)	0.092 (6)	−0.008 (7)	0.016 (5)	−0.038 (7)
C94A	0.119 (9)	0.157 (12)	0.173 (13)	−0.033 (9)	0.059 (9)	−0.054 (10)
C95A	0.065 (5)	0.206 (15)	0.198 (14)	0.016 (7)	−0.005 (7)	−0.091 (12)
C90B	0.49 (3)	0.21 (2)	0.22 (2)	0.01 (2)	−0.03 (2)	−0.045 (18)
C91B	0.50 (3)	0.170 (16)	0.150 (15)	−0.07 (2)	−0.071 (19)	−0.045 (13)
C92B	0.47 (3)	0.111 (11)	0.123 (11)	−0.048 (16)	−0.046 (16)	−0.027 (10)
C93B	0.47 (3)	0.192 (19)	0.30 (2)	0.00 (2)	0.02 (3)	−0.077 (19)
C94B	0.36 (3)	0.177 (17)	0.31 (2)	0.02 (2)	0.19 (2)	−0.109 (17)
C95B	0.41 (3)	0.23 (2)	0.28 (3)	0.10 (2)	0.08 (2)	−0.04 (2)
C90D	0.25 (2)	0.21 (2)	0.24 (2)	0.068 (17)	0.152 (19)	0.107 (17)
C91D	0.230 (19)	0.182 (19)	0.31 (3)	−0.030 (16)	0.12 (2)	−0.036 (19)
C92D	0.19 (2)	0.29 (3)	0.33 (3)	0.012 (19)	0.14 (2)	−0.10 (2)

Geometric parameters (Å, º)

Zn1—N101	2.072 (3)	C504—C505	1.46 (4)
Zn1—N161^i	2.073 (3)	C504—C512	1.54 (4)
Zn1—I12A	2.441 (6)	C505—C506	1.45 (3)
Zn1—I11B	2.5067 (14)	C505—H505	0.9500
Zn1—I12B	2.578 (2)	C506—C510	1.47 (4)
Zn1—I11A	2.580 (6)	C506—C507	1.52 (3)
Zn2—N111	2.080 (3)	C507—C508	1.27 (8)
Zn2—N141	2.084 (3)	C508—C509	1.46 (6)
Zn2—I21A	2.443 (6)	C508—H508	0.9500
Zn2—I22B	2.5022 (17)	C509—C510	1.26 (6)
Zn2—I21B	2.581 (3)	C509—H509	0.9500
Zn2—I22A	2.609 (5)	C510—C515	1.61 (5)
Zn3A—N151	2.098 (6)	C511—H51A	0.9800
Zn3A—N121^ii	2.100 (6)	C511—H51B	0.9800
Zn3A—I32A	2.520 (4)	C511—H51C	0.9800
Zn3A—I31A	2.540 (4)	C512—C513	1.57 (3)
Zn3B—N151	1.989 (10)	C512—C514	1.63 (4)
Zn3B—N121^ii	2.074 (9)	C512—H512	1.0000
Zn3B—I31B	2.540 (8)	C513—H51D	0.9800
Zn3B—I32B	2.580 (9)	C513—H51E	0.9800
N101—C106	1.335 (5)	C513—H51F	0.9800
N101—C102	1.341 (6)	C514—H51G	0.9800
C102—C103	1.375 (6)	C514—H51H	0.9800
C102—H102	0.9500	C514—H51I	0.9800
C103—C104	1.394 (5)	C515—H51J	0.9800
C103—H103	0.9500	C515—H51K	0.9800
C104—C105	1.390 (6)	C515—H51L	0.9800
C104—C131	1.476 (5)	C601—C607	1.39 (5)
C105—C106	1.379 (5)	C601—C611	1.46 (4)
C105—H105	0.9500	C601—C602	1.54 (8)
C106—H106	0.9500	C602—C603	1.38 (6)
N111—C112	1.326 (6)	C602—H602	0.9500
N111—C116	1.335 (5)	C603—C604	1.39 (4)
C112—C113	1.380 (6)	C603—H603	0.9500
C112—H112	0.9500	C604—C605	1.45 (4)
C113—C114	1.384 (5)	C604—C612	1.55 (4)
C113—H113	0.9500	C605—C606	1.44 (3)
C114—C115	1.382 (5)	C605—H605	0.9500
C114—C133	1.478 (5)	C606—C610	1.47 (4)
C115—C116	1.391 (5)	C606—C607	1.52 (3)
C115—H115	0.9500	C607—C608	1.28 (8)
C116—H116	0.9500	C608—C609	1.46 (6)
N121—C126	1.317 (6)	C608—H608	0.9500
N121—C122	1.335 (6)	C609—C610	1.26 (6)
N121—Zn3B^iii	2.074 (9)	C609—H609	0.9500
N121—Zn3A^iii	2.100 (6)	C610—C615	1.60 (5)
C122—C123	1.373 (6)	C611—H61A	0.9800
C122—H122	0.9500	C611—H61B	0.9800
C123—C124	1.382 (6)	C611—H61C	0.9800
C123—H123	0.9500	C612—C613	1.571 (19)
C124—C125	1.382 (5)	C612—C614	1.64 (4)
C124—C135	1.485 (5)	C612—H612	1.0000
C125—C126	1.388 (6)	C613—H61D	0.9800
C125—H125	0.9500	C613—H61E	0.9800
C126—H126	0.9500	C613—H61F	0.9800
C131—N132	1.339 (4)	C614—H61G	0.9800
C131—N136	1.341 (5)	C614—H61H	0.9800
N132—C133	1.336 (4)	C614—H61I	0.9800
C133—N134	1.335 (5)	C615—H61J	0.9800
N134—C135	1.338 (4)	C615—H61K	0.9800
C135—N136	1.335 (5)	C615—H61L	0.9800
N141—C146	1.326 (6)	C701—C707	1.39 (5)
N141—C142	1.329 (6)	C701—C711	1.46 (4)
C142—C143	1.381 (5)	C701—C702	1.54 (8)
C142—H142	0.9500	C702—C703	1.38 (6)
C143—C144	1.376 (6)	C702—H702	0.9500
C143—H143	0.9500	C703—C704	1.39 (4)
C144—C145	1.378 (5)	C703—H703	0.9500
C144—C171	1.484 (5)	C704—C705	1.46 (4)
C145—C146	1.385 (6)	C704—C712	1.54 (4)
C145—H145	0.9500	C705—C706	1.44 (3)
C146—H146	0.9500	C705—H705	0.9500
N151—C156	1.342 (5)	C706—C710	1.47 (4)
N151—C152	1.343 (6)	C706—C707	1.53 (3)
C152—C153	1.384 (6)	C707—C708	1.27 (8)
C152—H152	0.9500	C708—C709	1.46 (6)
C153—C154	1.393 (5)	C708—H708	0.9500
C153—H153	0.9500	C709—C710	1.27 (6)
C154—C155	1.385 (5)	C709—H709	0.9500
C154—C173	1.479 (5)	C710—C715	1.62 (5)
C155—C156	1.379 (6)	C711—H71A	0.9800
C155—H155	0.9500	C711—H71B	0.9800
C156—H156	0.9500	C711—H71C	0.9800
N161—C166	1.318 (7)	C712—C713	1.58 (3)
N161—C162	1.326 (5)	C712—C714	1.62 (4)
N161—Zn1^iv	2.073 (3)	C712—H712	1.0000
C162—C163	1.380 (5)	C713—H71D	0.9800
C162—H162	0.9500	C713—H71E	0.9800
C163—C164	1.375 (6)	C713—H71F	0.9800
C163—H163	0.9500	C714—H71G	0.9800
C164—C165	1.376 (6)	C714—H71H	0.9800
C164—C175	1.477 (5)	C714—H71I	0.9800
C165—C166	1.376 (7)	C715—H71J	0.9800
C165—H165	0.9500	C715—H71K	0.9800
C166—H166	0.9500	C715—H71L	0.9800
C171—N172	1.335 (5)	C90A—C91A	1.446 (11)
C171—N176	1.343 (5)	C90A—C95A	1.531 (13)
N172—C173	1.331 (5)	C90A—H90A	0.9900
C173—N174	1.337 (5)	C90A—H90B	0.9900
N174—C175	1.332 (5)	C91A—C92A	1.507 (11)
C175—N176	1.339 (5)	C91A—H91A	0.9900
C401—C402	1.360 (10)	C91A—H91B	0.9900
C401—C407	1.399 (10)	C92A—C93A	1.473 (12)
C401—C411	1.542 (11)	C92A—H92A	0.9900
C402—C403	1.394 (10)	C92A—H92B	0.9900
C402—H402	0.9500	C93A—C94A	1.495 (13)
C403—C404	1.348 (10)	C93A—H93A	0.9900
C403—H403	0.9500	C93A—H93B	0.9900
C404—C405	1.430 (10)	C94A—C95A	1.530 (15)
C404—C412	1.520 (10)	C94A—H94A	0.9900
C405—C406	1.416 (10)	C94A—H94B	0.9900
C405—H405	0.9500	C95A—H95A	0.9900
C406—C410	1.412 (10)	C95A—H95B	0.9900
C406—C407	1.458 (11)	C90B—C91B	1.580 (17)
C407—C408	1.396 (10)	C90B—C95B	1.632 (18)
C408—C409	1.407 (13)	C90B—H90C	0.9900
C408—H408	0.9500	C90B—H90D	0.9900
C409—C410	1.405 (13)	C91B—C92B	1.492 (16)
C409—H409	0.9500	C91B—H91C	0.9900
C410—C415	1.511 (14)	C91B—H91D	0.9900
C411—H41A	0.9800	C92B—C93B	1.587 (17)
C411—H41B	0.9800	C92B—H92C	0.9900
C411—H41C	0.9800	C92B—H92D	0.9900
C412—C414	1.512 (11)	C93B—C94B	1.599 (18)
C412—C413	1.574 (14)	C93B—H93C	0.9900
C412—H412	1.0000	C93B—H93D	0.9900
C413—H41D	0.9800	C94B—C95B	1.520 (18)
C413—H41E	0.9800	C94B—H94C	0.9900
C413—H41F	0.9800	C94B—H94D	0.9900
C414—H41G	0.9800	C95B—H95C	0.9900
C414—H41H	0.9800	C95B—H95D	0.9900
C414—H41I	0.9800	C90D—C92D^v	1.481 (17)
C415—H41J	0.9800	C90D—C91D	1.520 (17)
C415—H41K	0.9800	C90D—H90E	0.9900
C415—H41L	0.9800	C90D—H90F	0.9900
C501—C507	1.38 (5)	C91D—C92D	1.561 (17)
C501—C511	1.46 (4)	C91D—H91E	0.9900
C501—C502	1.54 (8)	C91D—H91F	0.9900
C502—C503	1.38 (7)	C92D—C90D^v	1.481 (17)
C502—H502	0.9500	C92D—H92E	0.9900
C503—C504	1.39 (4)	C92D—H92F	0.9900
C503—H503	0.9500
N101—Zn1—N161^i	101.38 (13)	C501—C507—C506	126 (4)
N101—Zn1—I12A	108.61 (16)	C507—C508—C509	110 (5)
N161^i—Zn1—I12A	106.37 (16)	C507—C508—H508	125.1
N101—Zn1—I11B	106.58 (12)	C509—C508—H508	125.1
N161^i—Zn1—I11B	107.77 (11)	C510—C509—C508	117 (5)
N101—Zn1—I12B	105.16 (11)	C510—C509—H509	121.6
N161^i—Zn1—I12B	106.09 (12)	C508—C509—H509	121.6
I11B—Zn1—I12B	127.05 (6)	C509—C510—C506	101 (4)
N101—Zn1—I11A	105.43 (17)	C509—C510—C515	136 (5)
N161^i—Zn1—I11A	108.12 (16)	C506—C510—C515	123 (4)
I12A—Zn1—I11A	124.59 (18)	C501—C511—H51A	109.5
N111—Zn2—N141	96.81 (12)	C501—C511—H51B	109.5
N111—Zn2—I21A	106.99 (17)	H51A—C511—H51B	109.5
N141—Zn2—I21A	110.60 (18)	C501—C511—H51C	109.5
N111—Zn2—I22B	107.90 (11)	H51A—C511—H51C	109.5
N141—Zn2—I22B	107.79 (12)	H51B—C511—H51C	109.5
N111—Zn2—I21B	104.54 (13)	C504—C512—C513	105 (3)
N141—Zn2—I21B	107.14 (13)	C504—C512—C514	110 (3)
I22B—Zn2—I21B	128.21 (9)	C513—C512—C514	103 (3)
N111—Zn2—I22A	108.50 (13)	C504—C512—H512	112.6
N141—Zn2—I22A	103.82 (17)	C513—C512—H512	112.6
I21A—Zn2—I22A	126.21 (16)	C514—C512—H512	112.6
N151—Zn3A—N121^ii	99.6 (3)	C512—C513—H51D	109.5
N151—Zn3A—I32A	106.9 (2)	C512—C513—H51E	109.5
N121^ii—Zn3A—I32A	109.48 (19)	H51D—C513—H51E	109.5
N151—Zn3A—I31A	109.37 (19)	C512—C513—H51F	109.5
N121^ii—Zn3A—I31A	107.4 (2)	H51D—C513—H51F	109.5
I32A—Zn3A—I31A	121.8 (2)	H51E—C513—H51F	109.5
N151—Zn3B—N121^ii	104.2 (4)	C512—C514—H51G	109.5
N151—Zn3B—I31B	102.7 (4)	C512—C514—H51H	109.5
N121^ii—Zn3B—I31B	104.8 (3)	H51G—C514—H51H	109.5
N151—Zn3B—I32B	111.9 (4)	C512—C514—H51I	109.5
N121^ii—Zn3B—I32B	109.8 (4)	H51G—C514—H51I	109.5
I31B—Zn3B—I32B	121.8 (4)	H51H—C514—H51I	109.5
C106—N101—C102	118.3 (3)	C510—C515—H51J	109.5
C106—N101—Zn1	121.9 (3)	C510—C515—H51K	109.5
C102—N101—Zn1	119.6 (2)	H51J—C515—H51K	109.5
N101—C102—C103	123.1 (3)	C510—C515—H51L	109.5
N101—C102—H102	118.4	H51J—C515—H51L	109.5
C103—C102—H102	118.4	H51K—C515—H51L	109.5
C102—C103—C104	118.5 (4)	C607—C601—C611	119 (4)
C102—C103—H103	120.8	C607—C601—C602	129 (3)
C104—C103—H103	120.7	C611—C601—C602	111 (3)
C105—C104—C103	118.4 (3)	C603—C602—C601	126 (3)
C105—C104—C131	120.1 (3)	C603—C602—H602	117.2
C103—C104—C131	121.5 (3)	C601—C602—H602	117.2
C106—C105—C104	119.2 (3)	C602—C603—C604	133 (4)
C106—C105—H105	120.4	C602—C603—H603	113.4
C104—C105—H105	120.4	C604—C603—H603	113.4
N101—C106—C105	122.4 (4)	C603—C604—C605	127 (3)
N101—C106—H106	118.8	C603—C604—C612	117 (3)
C105—C106—H106	118.8	C605—C604—C612	116 (2)
C112—N111—C116	118.8 (3)	C606—C605—C604	129 (2)
C112—N111—Zn2	118.0 (3)	C606—C605—H605	115.7
C116—N111—Zn2	122.9 (3)	C604—C605—H605	115.7
N111—C112—C113	123.1 (4)	C605—C606—C610	122 (2)
N111—C112—H112	118.4	C605—C606—C607	128 (2)
C113—C112—H112	118.4	C610—C606—C607	110 (3)
C112—C113—C114	118.7 (4)	C608—C607—C601	131 (3)
C112—C113—H113	120.7	C608—C607—C606	103 (3)
C114—C113—H113	120.7	C601—C607—C606	126 (3)
C115—C114—C113	118.4 (3)	C607—C608—C609	109 (5)
C115—C114—C133	122.5 (3)	C607—C608—H608	125.3
C113—C114—C133	119.1 (3)	C609—C608—H608	125.3
C114—C115—C116	119.4 (3)	C610—C609—C608	117 (5)
C114—C115—H115	120.3	C610—C609—H609	121.7
C116—C115—H115	120.3	C608—C609—H609	121.7
N111—C116—C115	121.7 (3)	C609—C610—C606	101 (4)
N111—C116—H116	119.2	C609—C610—C615	136 (4)
C115—C116—H116	119.2	C606—C610—C615	123 (3)
C126—N121—C122	118.0 (4)	C601—C611—H61A	109.5
C126—N121—Zn3B^iii	119.5 (4)	C601—C611—H61B	109.5
C122—N121—Zn3B^iii	122.4 (4)	H61A—C611—H61B	109.5
C126—N121—Zn3A^iii	125.6 (3)	C601—C611—H61C	109.5
C122—N121—Zn3A^iii	116.4 (3)	H61A—C611—H61C	109.5
N121—C122—C123	122.7 (4)	H61B—C611—H61C	109.5
N121—C122—H122	118.6	C604—C612—C613	102 (3)
C123—C122—H122	118.6	C604—C612—C614	109 (2)
C122—C123—C124	119.5 (4)	C613—C612—C614	102 (2)
C122—C123—H123	120.2	C604—C612—H612	114.1
C124—C123—H123	120.2	C613—C612—H612	114.1
C125—C124—C123	117.8 (4)	C614—C612—H612	114.1
C125—C124—C135	122.2 (4)	C612—C613—H61D	109.5
C123—C124—C135	119.9 (3)	C612—C613—H61E	109.5
C124—C125—C126	118.8 (4)	H61D—C613—H61E	109.5
C124—C125—H125	120.6	C612—C613—H61F	109.5
C126—C125—H125	120.6	H61D—C613—H61F	109.5
N121—C126—C125	123.2 (4)	H61E—C613—H61F	109.5
N121—C126—H126	118.4	C612—C614—H61G	109.5
C125—C126—H126	118.4	C612—C614—H61H	109.5
N132—C131—N136	124.9 (3)	H61G—C614—H61H	109.5
N132—C131—C104	116.4 (3)	C612—C614—H61I	109.5
N136—C131—C104	118.7 (3)	H61G—C614—H61I	109.5
C133—N132—C131	114.9 (3)	H61H—C614—H61I	109.5
N134—C133—N132	125.2 (3)	C610—C615—H61J	109.5
N134—C133—C114	117.0 (3)	C610—C615—H61K	109.5
N132—C133—C114	117.8 (3)	H61J—C615—H61K	109.5
C133—N134—C135	114.6 (3)	C610—C615—H61L	109.5
N136—C135—N134	125.4 (3)	H61J—C615—H61L	109.5
N136—C135—C124	118.9 (3)	H61K—C615—H61L	109.5
N134—C135—C124	115.6 (3)	C707—C701—C711	120 (4)
C135—N136—C131	114.6 (3)	C707—C701—C702	131 (3)
C146—N141—C142	117.7 (3)	C711—C701—C702	109 (4)
C146—N141—Zn2	118.5 (3)	C703—C702—C701	126 (3)
C142—N141—Zn2	123.5 (3)	C703—C702—H702	117.1
N141—C142—C143	122.5 (4)	C701—C702—H702	117.1
N141—C142—H142	118.7	C702—C703—C704	132 (4)
C143—C142—H142	118.7	C702—C703—H703	113.9
C144—C143—C142	119.2 (4)	C704—C703—H703	113.9
C144—C143—H143	120.4	C703—C704—C705	127 (3)
C142—C143—H143	120.4	C703—C704—C712	116 (3)
C143—C144—C145	118.9 (4)	C705—C704—C712	117 (2)
C143—C144—C171	121.2 (3)	C706—C705—C704	131 (3)
C145—C144—C171	119.9 (4)	C706—C705—H705	114.4
C144—C145—C146	117.8 (4)	C704—C705—H705	114.4
C144—C145—H145	121.1	C705—C706—C710	123 (3)
C146—C145—H145	121.1	C705—C706—C707	126 (3)
N141—C146—C145	123.8 (4)	C710—C706—C707	111 (3)
N141—C146—H146	118.1	C708—C707—C701	131 (3)
C145—C146—H146	118.1	C708—C707—C706	102 (4)
C156—N151—C152	118.0 (4)	C701—C707—C706	126 (3)
C156—N151—Zn3B	118.9 (4)	C707—C708—C709	110 (5)
C152—N151—Zn3B	123.1 (4)	C707—C708—H708	125.2
C156—N151—Zn3A	123.6 (3)	C709—C708—H708	125.2
C152—N151—Zn3A	118.2 (3)	C710—C709—C708	117 (5)
N151—C152—C153	122.5 (4)	C710—C709—H709	121.4
N151—C152—H152	118.8	C708—C709—H709	121.4
C153—C152—H152	118.8	C709—C710—C706	100 (4)
C152—C153—C154	118.9 (4)	C709—C710—C715	132 (4)
C152—C153—H153	120.6	C706—C710—C715	122 (4)
C154—C153—H153	120.6	C701—C711—H71A	109.5
C155—C154—C153	118.8 (4)	C701—C711—H71B	109.5
C155—C154—C173	120.8 (3)	H71A—C711—H71B	109.5
C153—C154—C173	120.5 (3)	C701—C711—H71C	109.5
C156—C155—C154	118.6 (4)	H71A—C711—H71C	109.5
C156—C155—H155	120.7	H71B—C711—H71C	109.5
C154—C155—H155	120.7	C704—C712—C713	106 (3)
N151—C156—C155	123.3 (4)	C704—C712—C714	109 (3)
N151—C156—H156	118.4	C713—C712—C714	103 (3)
C155—C156—H156	118.4	C704—C712—H712	112.7
C166—N161—C162	118.3 (4)	C713—C712—H712	112.7
C166—N161—Zn1^iv	118.4 (3)	C714—C712—H712	112.7
C162—N161—Zn1^iv	123.3 (3)	C712—C713—H71D	109.5
N161—C162—C163	122.0 (4)	C712—C713—H71E	109.5
N161—C162—H162	119.0	H71D—C713—H71E	109.5
C163—C162—H162	119.0	C712—C713—H71F	109.5
C164—C163—C162	119.4 (4)	H71D—C713—H71F	109.5
C164—C163—H163	120.3	H71E—C713—H71F	109.5
C162—C163—H163	120.3	C712—C714—H71G	109.5
C163—C164—C165	118.3 (4)	C712—C714—H71H	109.5
C163—C164—C175	121.9 (3)	H71G—C714—H71H	109.5
C165—C164—C175	119.7 (4)	C712—C714—H71I	109.5
C166—C165—C164	118.5 (5)	H71G—C714—H71I	109.5
C166—C165—H165	120.8	H71H—C714—H71I	109.5
C164—C165—H165	120.8	C710—C715—H71J	109.5
N161—C166—C165	123.4 (5)	C710—C715—H71K	109.5
N161—C166—H166	118.3	H71J—C715—H71K	109.5
C165—C166—H166	118.3	C710—C715—H71L	109.5
N172—C171—N176	125.5 (3)	H71J—C715—H71L	109.5
N172—C171—C144	117.9 (3)	H71K—C715—H71L	109.5
N176—C171—C144	116.7 (3)	C91A—C90A—C95A	111.5 (10)
C173—N172—C171	114.7 (3)	C91A—C90A—H90A	109.3
N172—C173—N174	125.3 (3)	C95A—C90A—H90A	109.3
N172—C173—C154	117.9 (3)	C91A—C90A—H90B	109.3
N174—C173—C154	116.8 (3)	C95A—C90A—H90B	109.3
C175—N174—C173	114.7 (3)	H90A—C90A—H90B	108.0
N174—C175—N176	125.6 (3)	C90A—C91A—C92A	111.5 (9)
N174—C175—C164	117.5 (3)	C90A—C91A—H91A	109.3
N176—C175—C164	116.9 (3)	C92A—C91A—H91A	109.3
C175—N176—C171	114.0 (3)	C90A—C91A—H91B	109.3
C402—C401—C407	124.4 (7)	C92A—C91A—H91B	109.3
C402—C401—C411	118.1 (7)	H91A—C91A—H91B	108.0
C407—C401—C411	117.5 (7)	C93A—C92A—C91A	112.1 (9)
C401—C402—C403	132.7 (7)	C93A—C92A—H92A	109.2
C401—C402—H402	113.7	C91A—C92A—H92A	109.2
C403—C402—H402	113.7	C93A—C92A—H92B	109.2
C404—C403—C402	132.2 (6)	C91A—C92A—H92B	109.2
C404—C403—H403	113.9	H92A—C92A—H92B	107.9
C402—C403—H403	113.9	C92A—C93A—C94A	109.1 (10)
C403—C404—C405	125.5 (7)	C92A—C93A—H93A	109.9
C403—C404—C412	118.7 (7)	C94A—C93A—H93A	109.9
C405—C404—C412	115.7 (7)	C92A—C93A—H93B	109.9
C406—C405—C404	126.6 (7)	C94A—C93A—H93B	109.9
C406—C405—H405	116.7	H93A—C93A—H93B	108.3
C404—C405—H405	116.7	C93A—C94A—C95A	109.9 (11)
C410—C406—C405	122.1 (8)	C93A—C94A—H94A	109.7
C410—C406—C407	107.6 (7)	C95A—C94A—H94A	109.7
C405—C406—C407	130.3 (7)	C93A—C94A—H94B	109.7
C408—C407—C401	124.1 (8)	C95A—C94A—H94B	109.7
C408—C407—C406	108.0 (7)	H94A—C94A—H94B	108.2
C401—C407—C406	127.9 (6)	C94A—C95A—C90A	109.1 (10)
C407—C408—C409	107.0 (8)	C94A—C95A—H95A	109.9
C407—C408—H408	126.5	C90A—C95A—H95A	109.9
C409—C408—H408	126.5	C94A—C95A—H95B	109.9
C410—C409—C408	110.8 (7)	C90A—C95A—H95B	109.9
C410—C409—H409	124.6	H95A—C95A—H95B	108.3
C408—C409—H409	124.6	C91B—C90B—C95B	91.6 (15)
C409—C410—C406	106.5 (8)	C91B—C90B—H90C	113.4
C409—C410—C415	124.8 (9)	C95B—C90B—H90C	113.4
C406—C410—C415	128.7 (9)	C91B—C90B—H90D	113.4
C401—C411—H41A	109.5	C95B—C90B—H90D	113.4
C401—C411—H41B	109.5	H90C—C90B—H90D	110.7
H41A—C411—H41B	109.5	C92B—C91B—C90B	104.8 (15)
C401—C411—H41C	109.5	C92B—C91B—H91C	110.8
H41A—C411—H41C	109.5	C90B—C91B—H91C	110.8
H41B—C411—H41C	109.5	C92B—C91B—H91D	110.8
C414—C412—C404	111.9 (6)	C90B—C91B—H91D	110.8
C414—C412—C413	108.6 (10)	H91C—C91B—H91D	108.9
C404—C412—C413	112.0 (8)	C91B—C92B—C93B	113.9 (15)
C414—C412—H412	108.1	C91B—C92B—H92C	108.8
C404—C412—H412	108.1	C93B—C92B—H92C	108.8
C413—C412—H412	108.1	C91B—C92B—H92D	108.8
C412—C413—H41D	109.5	C93B—C92B—H92D	108.8
C412—C413—H41E	109.5	H92C—C92B—H92D	107.7
H41D—C413—H41E	109.5	C92B—C93B—C94B	105.4 (17)
C412—C413—H41F	109.5	C92B—C93B—H93C	110.7
H41D—C413—H41F	109.5	C94B—C93B—H93C	110.7
H41E—C413—H41F	109.5	C92B—C93B—H93D	110.7
C412—C414—H41G	109.5	C94B—C93B—H93D	110.7
C412—C414—H41H	109.5	H93C—C93B—H93D	108.8
H41G—C414—H41H	109.5	C95B—C94B—C93B	100.0 (17)
C412—C414—H41I	109.5	C95B—C94B—H94C	111.8
H41G—C414—H41I	109.5	C93B—C94B—H94C	111.8
H41H—C414—H41I	109.5	C95B—C94B—H94D	111.8
C410—C415—H41J	109.5	C93B—C94B—H94D	111.8
C410—C415—H41K	109.5	H94C—C94B—H94D	109.5
H41J—C415—H41K	109.5	C94B—C95B—C90B	98.7 (17)
C410—C415—H41L	109.5	C94B—C95B—H95C	112.0
H41J—C415—H41L	109.5	C90B—C95B—H95C	112.0
H41K—C415—H41L	109.5	C94B—C95B—H95D	112.0
C507—C501—C511	120 (4)	C90B—C95B—H95D	112.0
C507—C501—C502	131 (4)	H95C—C95B—H95D	109.7
C511—C501—C502	110 (4)	C92D^v—C90D—C91D	111.5 (18)
C503—C502—C501	126 (4)	C92D^v—C90D—H90E	109.3
C503—C502—H502	116.8	C91D—C90D—H90E	109.3
C501—C502—H502	116.8	C92D^v—C90D—H90F	109.3
C502—C503—C504	133 (4)	C91D—C90D—H90F	109.3
C502—C503—H503	113.6	H90E—C90D—H90F	108.0
C504—C503—H503	113.6	C90D—C91D—C92D	109.7 (17)
C503—C504—C505	126 (4)	C90D—C91D—H91E	109.7
C503—C504—C512	116 (3)	C92D—C91D—H91E	109.7
C505—C504—C512	117 (3)	C90D—C91D—H91F	109.7
C506—C505—C504	131 (3)	C92D—C91D—H91F	109.7
C506—C505—H505	114.6	H91E—C91D—H91F	108.2
C504—C505—H505	114.6	C90D^v—C92D—C91D	105.1 (17)
C505—C506—C510	123 (3)	C90D^v—C92D—H92E	110.7
C505—C506—C507	127 (3)	C91D—C92D—H92E	110.7
C510—C506—C507	110 (3)	C90D^v—C92D—H92F	110.7
C508—C507—C501	132 (4)	C91D—C92D—H92F	110.7
C508—C507—C506	103 (4)	H92E—C92D—H92F	108.8
C106—N101—C102—C103	0.4 (7)	C402—C401—C407—C406	7.0 (11)
Zn1—N101—C102—C103	−175.1 (4)	C411—C401—C407—C406	−173.3 (7)
N101—C102—C103—C104	1.7 (7)	C410—C406—C407—C408	−0.4 (8)
C102—C103—C104—C105	−2.7 (7)	C405—C406—C407—C408	180.0 (7)
C102—C103—C104—C131	177.2 (4)	C410—C406—C407—C401	176.8 (7)
C103—C104—C105—C106	1.8 (6)	C405—C406—C407—C401	−2.8 (12)
C131—C104—C105—C106	−178.2 (4)	C401—C407—C408—C409	−179.4 (7)
C102—N101—C106—C105	−1.4 (7)	C406—C407—C408—C409	−2.1 (9)
Zn1—N101—C106—C105	174.0 (3)	C407—C408—C409—C410	3.9 (10)
C104—C105—C106—N101	0.3 (7)	C408—C409—C410—C406	−4.2 (11)
C116—N111—C112—C113	0.7 (11)	C408—C409—C410—C415	176.5 (10)
Zn2—N111—C112—C113	174.0 (6)	C405—C406—C410—C409	−177.6 (7)
N111—C112—C113—C114	−0.9 (12)	C407—C406—C410—C409	2.8 (9)
C112—C113—C114—C115	0.0 (9)	C405—C406—C410—C415	1.6 (15)
C112—C113—C114—C133	−179.5 (6)	C407—C406—C410—C415	−178.0 (11)
C113—C114—C115—C116	1.0 (7)	C403—C404—C412—C414	104.2 (8)
C133—C114—C115—C116	−179.5 (4)	C405—C404—C412—C414	−73.7 (9)
C112—N111—C116—C115	0.3 (7)	C403—C404—C412—C413	−133.6 (10)
Zn2—N111—C116—C115	−172.6 (3)	C405—C404—C412—C413	48.5 (11)
C114—C115—C116—N111	−1.2 (6)	C507—C501—C502—C503	0.0 (12)
C126—N121—C122—C123	−2.2 (8)	C511—C501—C502—C503	180.0 (9)
Zn3B^iii—N121—C122—C123	−178.6 (5)	C501—C502—C503—C504	0.0 (16)
Zn3A^iii—N121—C122—C123	177.1 (5)	C502—C503—C504—C505	0.0 (13)
N121—C122—C123—C124	1.9 (9)	C502—C503—C504—C512	−180.0 (9)
C122—C123—C124—C125	−0.4 (8)	C503—C504—C505—C506	0.0 (13)
C122—C123—C124—C135	−177.3 (5)	C512—C504—C505—C506	179.9 (9)
C123—C124—C125—C126	−0.8 (7)	C504—C505—C506—C510	180.0 (7)
C135—C124—C125—C126	176.1 (4)	C504—C505—C506—C507	0.0 (15)
C122—N121—C126—C125	0.9 (7)	C511—C501—C507—C508	0.0 (13)
Zn3B^iii—N121—C126—C125	177.5 (5)	C502—C501—C507—C508	−180.0 (9)
Zn3A^iii—N121—C126—C125	−178.3 (4)	C511—C501—C507—C506	−180.0 (8)
C124—C125—C126—N121	0.5 (8)	C502—C501—C507—C506	0.0 (12)
C105—C104—C131—N132	4.4 (5)	C505—C506—C507—C508	180.0 (9)
C103—C104—C131—N132	−175.5 (4)	C510—C506—C507—C508	0.0 (10)
C105—C104—C131—N136	−175.4 (4)	C505—C506—C507—C501	0.0 (14)
C103—C104—C131—N136	4.7 (6)	C510—C506—C507—C501	−180.0 (6)
N136—C131—N132—C133	−4.9 (5)	C501—C507—C508—C509	180.0 (8)
C104—C131—N132—C133	175.3 (3)	C506—C507—C508—C509	0.0 (10)
C131—N132—C133—N134	2.5 (5)	C507—C508—C509—C510	0.0 (12)
C131—N132—C133—C114	−178.8 (3)	C508—C509—C510—C506	0.0 (9)
C115—C114—C133—N134	176.9 (4)	C508—C509—C510—C515	180.0 (6)
C113—C114—C133—N134	−3.6 (6)	C505—C506—C510—C509	−180.0 (8)
C115—C114—C133—N132	−1.8 (5)	C507—C506—C510—C509	0.0 (8)
C113—C114—C133—N132	177.6 (5)	C505—C506—C510—C515	0.0 (11)
N132—C133—N134—C135	2.6 (5)	C507—C506—C510—C515	180.0 (6)
C114—C133—N134—C135	−176.0 (3)	C503—C504—C512—C513	−138 (14)
C133—N134—C135—N136	−6.3 (5)	C505—C504—C512—C513	42 (14)
C133—N134—C135—C124	170.9 (3)	C503—C504—C512—C514	−28 (14)
C125—C124—C135—N136	6.9 (6)	C505—C504—C512—C514	152 (14)
C123—C124—C135—N136	−176.3 (4)	C607—C601—C602—C603	15 (8)
C125—C124—C135—N134	−170.6 (4)	C611—C601—C602—C603	−174 (5)
C123—C124—C135—N134	6.2 (6)	C601—C602—C603—C604	−14 (8)
N134—C135—N136—C131	4.3 (6)	C602—C603—C604—C605	8 (6)
C124—C135—N136—C131	−172.9 (3)	C602—C603—C604—C612	−171 (4)
N132—C131—N136—C135	1.7 (5)	C603—C604—C605—C606	4 (5)
C104—C131—N136—C135	−178.5 (3)	C612—C604—C605—C606	−178 (3)
C146—N141—C142—C143	−2.0 (6)	C604—C605—C606—C610	176 (3)
Zn2—N141—C142—C143	172.7 (3)	C604—C605—C606—C607	−12 (5)
N141—C142—C143—C144	2.0 (6)	C611—C601—C607—C608	5 (9)
C142—C143—C144—C145	−0.6 (6)	C602—C601—C607—C608	176 (6)
C142—C143—C144—C171	−178.6 (3)	C611—C601—C607—C606	175 (4)
C143—C144—C145—C146	−0.8 (7)	C602—C601—C607—C606	−14 (7)
C171—C144—C145—C146	177.2 (4)	C605—C606—C607—C608	−173 (4)
C142—N141—C146—C145	0.5 (8)	C610—C606—C607—C608	0 (5)
Zn2—N141—C146—C145	−174.4 (4)	C605—C606—C607—C601	14 (6)
C144—C145—C146—N141	0.9 (9)	C610—C606—C607—C601	−172 (4)
C156—N151—C152—C153	0.0 (7)	C601—C607—C608—C609	171 (5)
Zn3B—N151—C152—C153	179.7 (5)	C606—C607—C608—C609	−1 (6)
Zn3A—N151—C152—C153	174.6 (4)	C607—C608—C609—C610	2 (7)
N151—C152—C153—C154	−0.2 (7)	C608—C609—C610—C606	−2 (5)
C152—C153—C154—C155	−0.3 (6)	C608—C609—C610—C615	−180 (5)
C152—C153—C154—C173	179.7 (4)	C605—C606—C610—C609	175 (3)
C153—C154—C155—C156	1.1 (6)	C607—C606—C610—C609	1 (4)
C173—C154—C155—C156	−178.9 (4)	C605—C606—C610—C615	−7 (4)
C152—N151—C156—C155	0.9 (7)	C607—C606—C610—C615	179 (3)
Zn3B—N151—C156—C155	−178.8 (4)	C603—C604—C612—C613	−4 (4)
Zn3A—N151—C156—C155	−173.4 (4)	C605—C604—C612—C613	177 (3)
C154—C155—C156—N151	−1.5 (7)	C603—C604—C612—C614	−112 (3)
C166—N161—C162—C163	−1.1 (8)	C605—C604—C612—C614	69 (3)
Zn1^iv—N161—C162—C163	176.8 (3)	C707—C701—C702—C703	11 (13)
N161—C162—C163—C164	0.5 (6)	C711—C701—C702—C703	−169 (8)
C162—C163—C164—C165	−0.5 (7)	C701—C702—C703—C704	−9 (13)
C162—C163—C164—C175	−177.7 (4)	C702—C703—C704—C705	−1 (11)
C163—C164—C165—C166	1.1 (11)	C702—C703—C704—C712	178 (7)
C175—C164—C165—C166	178.4 (7)	C703—C704—C705—C706	3 (9)
C162—N161—C166—C165	1.9 (12)	C712—C704—C705—C706	−176 (5)
Zn1^iv—N161—C166—C165	−176.2 (7)	C704—C705—C706—C710	177 (5)
C164—C165—C166—N161	−1.9 (14)	C704—C705—C706—C707	5 (9)
C143—C144—C171—N172	−172.1 (3)	C711—C701—C707—C708	−7 (14)
C145—C144—C171—N172	9.9 (5)	C702—C701—C707—C708	172 (10)
C143—C144—C171—N176	7.0 (5)	C711—C701—C707—C706	180 (6)
C145—C144—C171—N176	−171.0 (4)	C702—C701—C707—C706	−1 (12)
N176—C171—N172—C173	−2.7 (5)	C705—C706—C707—C708	177 (7)
C144—C171—N172—C173	176.3 (3)	C710—C706—C707—C708	4 (8)
C171—N172—C173—N174	−0.6 (5)	C705—C706—C707—C701	−8 (9)
C171—N172—C173—C154	179.4 (3)	C710—C706—C707—C701	179 (6)
C155—C154—C173—N172	−15.6 (5)	C701—C707—C708—C709	179 (7)
C153—C154—C173—N172	164.4 (4)	C706—C707—C708—C709	−6 (10)
C155—C154—C173—N174	164.4 (4)	C707—C708—C709—C710	8 (12)
C153—C154—C173—N174	−15.7 (5)	C708—C709—C710—C706	−5 (8)
N172—C173—N174—C175	1.9 (5)	C708—C709—C710—C715	−157 (8)
C154—C173—N174—C175	−178.1 (3)	C705—C706—C710—C709	−173 (5)
C173—N174—C175—N176	−0.1 (5)	C707—C706—C710—C709	1 (6)
C173—N174—C175—C164	−178.8 (3)	C705—C706—C710—C715	−17 (8)
C163—C164—C175—N174	−164.3 (4)	C707—C706—C710—C715	156 (5)
C165—C164—C175—N174	18.5 (7)	C703—C704—C712—C713	−97 (5)
C163—C164—C175—N176	16.8 (5)	C705—C704—C712—C713	82 (5)
C165—C164—C175—N176	−160.4 (5)	C703—C704—C712—C714	153 (5)
N174—C175—N176—C171	−2.7 (5)	C705—C704—C712—C714	−28 (5)
C164—C175—N176—C171	176.1 (3)	C95A—C90A—C91A—C92A	54.5 (14)
N172—C171—N176—C175	4.2 (5)	C90A—C91A—C92A—C93A	−56.6 (12)
C144—C171—N176—C175	−174.8 (3)	C91A—C92A—C93A—C94A	58.5 (13)
C407—C401—C402—C403	−2.9 (11)	C92A—C93A—C94A—C95A	−59.8 (14)
C411—C401—C402—C403	177.3 (7)	C93A—C94A—C95A—C90A	58.0 (15)
C401—C402—C403—C404	−2.2 (12)	C91A—C90A—C95A—C94A	−55.8 (16)
C402—C403—C404—C405	−0.3 (11)	C95B—C90B—C91B—C92B	−43 (2)
C402—C403—C404—C412	−177.9 (6)	C90B—C91B—C92B—C93B	−30 (3)
C403—C404—C405—C406	5.9 (11)	C91B—C92B—C93B—C94B	68 (3)
C412—C404—C405—C406	−176.3 (7)	C92B—C93B—C94B—C95B	−12 (3)
C404—C405—C406—C410	175.3 (7)	C93B—C94B—C95B—C90B	−64 (2)
C404—C405—C406—C407	−5.1 (12)	C91B—C90B—C95B—C94B	103 (2)
C402—C401—C407—C408	−176.2 (7)	C92D^v—C90D—C91D—C92D	−64 (3)
C411—C401—C407—C408	3.6 (10)	C90D—C91D—C92D—C90D^v	60 (3)

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

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
C102—H102···I22A^vi	0.95	3.11	3.838 (5)	135
C102—H102···I22B^vi	0.95	3.09	3.793 (4)	132
C105—H105···I32A^vii	0.95	3.26	3.919 (4)	128
C105—H105···I32B^vii	0.95	3.31	3.893 (5)	121
C106—H106···I12A	0.95	3.16	3.776 (5)	124
C106—H106···I12B	0.95	3.09	3.745 (4)	127
C112—H112···I12B^vi	0.95	3.31	3.739 (6)	110
C113—H113···I12B^vi	0.95	3.28	3.720 (5)	110
C116—H116···I31A^vii	0.95	3.17	3.844 (4)	129
C116—H116···I31B^vii	0.95	3.07	3.706 (5)	126
C122—H122···I31A^iii	0.95	3.09	3.731 (5)	126
C122—H122···I31B^iii	0.95	3.18	3.768 (6)	122
C126—H126···I32B^iii	0.95	3.25	3.881 (5)	126
C142—H142···I21A	0.95	3.28	3.879 (6)	123
C142—H142···I21B	0.95	3.19	3.838 (5)	127
C146—H146···I22A	0.95	3.13	3.751 (6)	124
C146—H146···I22B	0.95	3.23	3.821 (5)	122
C156—H156···I32A	0.95	3.17	3.805 (5)	126
C156—H156···I32B	0.95	3.13	3.807 (5)	130
C162—H162···I11A^iv	0.95	3.20	3.846 (7)	127
C166—H166···I12A^iv	0.95	3.28	3.792 (7)	116
C166—H166···I12B^iv	0.95	3.27	3.837 (6)	120

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

(santonin)

Crystal data

C285H317I24N48O15Zn12	F(000) = 8230
Mr = 8484.89	Dx = 1.715 Mg m^−3
Monoclinic, P21	Cu Kα radiation, λ = 1.54184 Å
a = 32.8072 (2) Å	Cell parameters from 115687 reflections
b = 14.9123 (1) Å	θ = 3.8–76.4°
c = 34.9062 (2) Å	µ = 19.12 mm^−1
β = 105.822 (1)°	T = 100 K
V = 16430.19 (19) Å^3	Block, colorless
Z = 2	0.16 × 0.10 × 0.06 mm

Data collection

SuperNova, Dual, Cu at zero, AtlasS2 diffractometer	68541 independent reflections
Radiation source: sealed X-ray tube, SuperNova (Cu) X-ray Source	65911 reflections with I > 2σ(I)
Mirror monochromator	Rint = 0.042
Detector resolution: 5.2332 pixels mm^-1	θmax = 76.6°, θmin = 3.4°
ω scans	h = −40→41
Absorption correction: gaussian CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) 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 = −18→18
Tmin = 0.089, Tmax = 0.421	l = −36→43
270797 measured reflections

Refinement

Refinement on F^2	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.031	H-atom parameters constrained
wR(F^2) = 0.078	w = 1/[σ^2(Fo^2) + (0.0368P)^2 + 27.4061P] where P = (Fo^2 + 2Fc^2)/3
S = 1.02	(Δ/σ)max = 0.003
68541 reflections	Δρmax = 1.59 e Å^−3
3582 parameters	Δρmin = −1.34 e Å^−3
589 restraints	Absolute structure: Flack x determined using 29386 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
Primary atom site location: iterative	Absolute structure parameter: −0.0071 (11)

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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
N1	0.93839 (17)	0.3363 (4)	0.11394 (16)	0.0183 (10)
I1	0.95545 (2)	0.40680 (3)	0.01740 (2)	0.02644 (9)
Zn1	0.98081 (3)	0.31435 (6)	0.08095 (3)	0.01839 (16)
C2	0.9252 (2)	0.4201 (5)	0.1187 (2)	0.0220 (13)
H2	0.9362	0.4686	0.1070	0.026*
I2	1.05563 (2)	0.32989 (3)	0.12625 (2)	0.02849 (9)
Zn2	0.67121 (3)	0.79335 (6)	0.15206 (3)	0.02408 (19)
C3	0.8962 (2)	0.4381 (5)	0.1399 (2)	0.0211 (12)
H3	0.8874	0.4979	0.1425	0.025*
I3	0.70751 (2)	0.90029 (4)	0.11492 (2)	0.04349 (13)
Zn3	0.81949 (2)	0.05258 (6)	0.36222 (2)	0.01588 (15)
C4	0.88019 (19)	0.3673 (4)	0.15738 (18)	0.0167 (11)
I4	0.64077 (2)	0.82307 (4)	0.21031 (2)	0.04038 (13)
Zn4	0.98981 (3)	0.77396 (6)	0.58766 (3)	0.01888 (16)
C5	0.8943 (2)	0.2805 (5)	0.1527 (2)	0.0266 (14)
H5	0.8842	0.2305	0.1643	0.032*
I5	0.75273 (2)	0.04586 (4)	0.38468 (2)	0.02870 (9)
Zn5	1.17471 (2)	0.03392 (6)	0.65542 (2)	0.01557 (15)
C6	0.9232 (2)	0.2693 (5)	0.1307 (2)	0.0246 (14)
H6	0.9327	0.2103	0.1275	0.030*
I6	0.85712 (2)	−0.08676 (3)	0.34560 (2)	0.02499 (9)
Zn6	0.67739 (2)	1.26647 (6)	0.62028 (3)	0.01820 (16)
N7	0.71237 (17)	0.6839 (4)	0.16686 (18)	0.0206 (11)
I7	1.05991 (2)	0.80375 (4)	0.63906 (2)	0.03374 (11)
Zn7	0.30762 (3)	1.23771 (6)	0.36796 (2)	0.01898 (16)
C8	0.7325 (2)	0.6566 (5)	0.1406 (2)	0.0236 (13)
H8	0.7283	0.6887	0.1164	0.028*
I8	0.96416 (2)	0.87720 (3)	0.52737 (2)	0.02618 (9)
Zn8	0.48092 (3)	0.50521 (6)	0.58652 (3)	0.01880 (16)
C9	0.7593 (2)	0.5830 (5)	0.1475 (2)	0.0219 (13)
H9	0.7734	0.5650	0.1283	0.026*
I9	1.13893 (2)	0.01101 (3)	0.71087 (2)	0.02183 (8)
Zn9	0.30628 (3)	0.76691 (6)	0.86862 (2)	0.01876 (17)
C10	0.76524 (18)	0.5363 (4)	0.18288 (18)	0.0169 (12)
I10	1.21147 (2)	−0.08452 (3)	0.62446 (2)	0.02774 (9)
Zn10	0.17500 (2)	0.55409 (6)	0.11952 (2)	0.01683 (16)
C11	0.7441 (2)	0.5646 (4)	0.21033 (19)	0.0198 (12)
H11	0.7475	0.5337	0.2348	0.024*
I11	0.69150 (2)	1.32497 (3)	0.55607 (2)	0.03257 (10)
Zn11	0.49022 (3)	1.04434 (7)	0.08388 (3)	0.0278 (2)
C12	0.71791 (19)	0.6389 (5)	0.20107 (19)	0.0193 (12)
H12	0.7034	0.6586	0.2197	0.023*
I12	0.67484 (2)	1.37322 (3)	0.67500 (2)	0.03312 (11)
Zn12	−0.19985 (3)	0.58765 (6)	−0.12899 (2)	0.01772 (16)
N13	0.81339 (17)	0.1401 (4)	0.31472 (15)	0.0177 (10)
I13	0.23792 (2)	1.22831 (3)	0.38531 (2)	0.02769 (9)
C14	0.8409 (2)	0.1332 (5)	0.2930 (2)	0.0296 (16)
H14	0.8612	0.0863	0.2990	0.036*
I14	0.34130 (2)	1.38464 (3)	0.35487 (2)	0.03072 (10)
C15	0.8413 (2)	0.1908 (6)	0.2624 (2)	0.0311 (16)
H15	0.8607	0.1823	0.2469	0.037*
I15	0.45232 (2)	0.39826 (3)	0.52803 (2)	0.02811 (9)
C16	0.81263 (18)	0.2619 (4)	0.25465 (17)	0.0153 (11)
I16	0.55352 (2)	0.47646 (3)	0.63474 (2)	0.03072 (10)
C17	0.7838 (2)	0.2694 (5)	0.27693 (19)	0.0203 (12)
H17	0.7635	0.3164	0.2719	0.024*
I17	0.34016 (2)	0.91321 (3)	0.85442 (2)	0.03071 (10)
C18	0.7850 (2)	0.2067 (4)	0.30686 (18)	0.0190 (12)
H18	0.7651	0.2115	0.3221	0.023*
I18	0.23744 (2)	0.75298 (4)	0.88776 (2)	0.03206 (11)
C19	0.84796 (19)	0.3799 (4)	0.17944 (18)	0.0164 (11)
I19	0.18092 (2)	0.51669 (4)	0.04942 (2)	0.03452 (11)
N20	0.82367 (16)	0.4535 (4)	0.17169 (15)	0.0169 (10)
I20	0.17772 (2)	0.43566 (4)	0.17080 (2)	0.03725 (12)
C21	0.79305 (19)	0.4561 (4)	0.19023 (17)	0.0154 (11)
I21	0.46468 (2)	0.95003 (4)	0.02095 (2)	0.03727 (11)
N22	0.78612 (15)	0.3947 (4)	0.21582 (14)	0.0146 (9)
I22	0.56253 (2)	1.02592 (4)	0.13325 (2)	0.04490 (14)
C23	0.81475 (18)	0.3272 (4)	0.22331 (17)	0.0155 (11)
I23	−0.27062 (2)	0.61250 (4)	−0.11501 (2)	0.02928 (10)
N24	0.84553 (16)	0.3165 (4)	0.20570 (15)	0.0168 (10)
I24	−0.17174 (2)	0.43390 (3)	−0.14144 (2)	0.02647 (9)
N25	0.86300 (16)	0.1172 (4)	0.40811 (15)	0.0173 (10)
C26	0.8928 (2)	0.0693 (4)	0.4340 (2)	0.0223 (13)
H26	0.8943	0.0065	0.4300	0.027*
C27	0.9214 (2)	0.1085 (5)	0.4661 (2)	0.0230 (14)
H27	0.9424	0.0732	0.4838	0.028*
C28	0.91902 (18)	0.1993 (4)	0.47215 (17)	0.0144 (11)
C29	0.8882 (2)	0.2494 (4)	0.4463 (2)	0.0203 (13)
H29	0.8857	0.3120	0.4501	0.024*
C30	0.8608 (2)	0.2049 (5)	0.41423 (19)	0.0211 (13)
H30	0.8396	0.2387	0.3960	0.025*
N31	0.98344 (17)	0.6402 (4)	0.57246 (16)	0.0172 (10)
C32	0.9548 (2)	0.6099 (5)	0.53987 (19)	0.0201 (12)
H32	0.9364	0.6515	0.5230	0.024*
C33	0.9513 (2)	0.5198 (5)	0.53000 (19)	0.0192 (12)
H33	0.9306	0.5004	0.5068	0.023*
C34	0.97814 (18)	0.4576 (4)	0.55414 (18)	0.0151 (11)
C35	1.0072 (2)	0.4903 (5)	0.58848 (19)	0.0219 (13)
H35	1.0258	0.4503	0.6062	0.026*
C36	1.0087 (2)	0.5807 (5)	0.5963 (2)	0.0215 (13)
H36	1.0285	0.6020	0.6197	0.026*
N37	1.12608 (16)	0.0929 (4)	0.61238 (15)	0.0162 (10)
C38	1.0901 (2)	0.0466 (4)	0.59592 (19)	0.0202 (12)
H38	1.0902	−0.0167	0.5991	0.024*
C39	1.05310 (19)	0.0880 (4)	0.57467 (18)	0.0179 (12)
H39	1.0286	0.0537	0.5626	0.021*
C40	1.05262 (19)	0.1804 (4)	0.57142 (17)	0.0157 (11)
C41	1.0898 (2)	0.2279 (5)	0.58713 (19)	0.0205 (12)
H41	1.0906	0.2912	0.5841	0.025*
C42	1.1255 (2)	0.1814 (5)	0.60718 (19)	0.0199 (12)
H42	1.1510	0.2140	0.6178	0.024*
C43	0.95138 (18)	0.2426 (4)	0.50549 (17)	0.0142 (11)
N44	0.94628 (15)	0.3285 (4)	0.51455 (15)	0.0144 (9)
C45	0.97788 (19)	0.3616 (4)	0.54382 (17)	0.0143 (11)
N46	1.01195 (16)	0.3156 (4)	0.56396 (15)	0.0154 (10)
C47	1.01346 (18)	0.2309 (4)	0.55183 (17)	0.0145 (11)
N48	0.98436 (17)	0.1907 (4)	0.52327 (15)	0.0158 (10)
N49	0.94376 (17)	0.7918 (4)	0.61736 (17)	0.0208 (11)
C50	0.9304 (3)	0.8761 (5)	0.6201 (2)	0.0281 (15)
H50	0.9420	0.9232	0.6080	0.034*
C51	0.9008 (2)	0.8965 (5)	0.6398 (2)	0.0265 (14)
H51	0.8917	0.9567	0.6410	0.032*
C52	0.88412 (19)	0.8289 (5)	0.65802 (18)	0.0186 (12)
C53	0.8975 (2)	0.7413 (5)	0.6548 (2)	0.0266 (14)
H53	0.8866	0.6930	0.6667	0.032*
C54	0.9270 (2)	0.7262 (5)	0.6340 (2)	0.0255 (14)
H54	0.9357	0.6663	0.6313	0.031*
N55	0.71937 (16)	1.1641 (3)	0.64294 (16)	0.0161 (10)
C56	0.74231 (19)	1.1271 (5)	0.62091 (19)	0.0200 (12)
H56	0.7404	1.1516	0.5954	0.024*
C57	0.76841 (18)	1.0553 (5)	0.63363 (19)	0.0196 (12)
H57	0.7846	1.0310	0.6173	0.023*
C58	0.77086 (18)	1.0184 (4)	0.67085 (18)	0.0154 (11)
C59	0.74732 (19)	1.0569 (5)	0.69430 (19)	0.0191 (12)
H59	0.7484	1.0331	0.7198	0.023*
C60	0.72242 (19)	1.1301 (5)	0.67962 (19)	0.0189 (12)
H60	0.7069	1.1578	0.6957	0.023*
N61	0.80328 (18)	0.6620 (4)	0.82188 (15)	0.0192 (11)
C62	0.8391 (2)	0.6602 (5)	0.8110 (2)	0.0260 (15)
H62	0.8619	0.6246	0.8260	0.031*
C63	0.8444 (2)	0.7083 (5)	0.7788 (2)	0.0237 (14)
H63	0.8704	0.7055	0.7718	0.028*
C64	0.81117 (19)	0.7608 (4)	0.75678 (17)	0.0157 (11)
C65	0.77370 (19)	0.7615 (4)	0.76817 (18)	0.0182 (12)
H65	0.7502	0.7961	0.7537	0.022*
C66	0.7710 (2)	0.7116 (4)	0.80066 (18)	0.0176 (12)
H66	0.7453	0.7125	0.8082	0.021*
C67	0.85183 (19)	0.8503 (4)	0.67892 (18)	0.0163 (11)
N68	0.82897 (16)	0.9242 (4)	0.66706 (15)	0.0166 (10)
C69	0.79824 (18)	0.9388 (4)	0.68476 (17)	0.0136 (11)
N70	0.79043 (16)	0.8875 (4)	0.71334 (15)	0.0165 (10)
C71	0.81679 (18)	0.8170 (4)	0.72405 (17)	0.0163 (11)
N72	0.84770 (17)	0.7957 (4)	0.70788 (15)	0.0179 (10)
N73	0.62143 (16)	1.1953 (4)	0.60109 (17)	0.0180 (10)
C74	0.5838 (2)	1.2374 (4)	0.5893 (2)	0.0213 (13)
H74	0.5827	1.3003	0.5932	0.026*
C75	0.54666 (19)	1.1921 (5)	0.5717 (2)	0.0210 (13)
H75	0.5206	1.2235	0.5630	0.025*
C76	0.54829 (19)	1.0993 (5)	0.56698 (18)	0.0180 (12)
C77	0.5869 (2)	1.0556 (5)	0.5795 (2)	0.0242 (14)
H77	0.5888	0.9925	0.5766	0.029*
C78	0.6225 (2)	1.1061 (5)	0.5963 (2)	0.0246 (14)
H78	0.6490	1.0763	0.6048	0.030*
N79	0.35288 (16)	1.1690 (4)	0.41098 (16)	0.0182 (10)
C80	0.3810 (2)	1.2153 (5)	0.4392 (2)	0.0248 (14)
H80	0.3797	1.2790	0.4388	0.030*
C81	0.4120 (2)	1.1737 (5)	0.4688 (2)	0.0252 (14)
H81	0.4316	1.2081	0.4883	0.030*
C82	0.41379 (19)	1.0801 (4)	0.46966 (19)	0.0170 (12)
C83	0.38431 (19)	1.0319 (4)	0.44125 (19)	0.0184 (12)
H83	0.3845	0.9682	0.4415	0.022*
C84	0.3542 (2)	1.0793 (5)	0.41215 (19)	0.0213 (13)
H84	0.3340	1.0466	0.3925	0.026*
N85	0.47832 (17)	0.6360 (4)	0.56625 (18)	0.0198 (11)
C86	0.5090 (2)	0.6923 (5)	0.5849 (3)	0.0347 (18)
H86	0.5315	0.6697	0.6060	0.042*
C87	0.5095 (2)	0.7816 (5)	0.5750 (3)	0.0338 (18)
H87	0.5323	0.8190	0.5887	0.041*
C88	0.47660 (19)	0.8164 (4)	0.5450 (2)	0.0192 (12)
C89	0.4450 (2)	0.7580 (5)	0.5249 (2)	0.0222 (13)
H89	0.4223	0.7789	0.5036	0.027*
C90	0.4470 (2)	0.6687 (5)	0.5364 (2)	0.0229 (13)
C91	0.51015 (18)	1.0466 (4)	0.54699 (19)	0.0174 (12)
N92	0.47936 (16)	1.0886 (4)	0.51998 (16)	0.0171 (10)
C93	0.44746 (18)	1.0349 (4)	0.50071 (18)	0.0173 (12)
N94	0.44434 (16)	0.9471 (4)	0.50647 (17)	0.0182 (10)
C95	0.47653 (18)	0.9130 (5)	0.53514 (18)	0.0177 (11)
N96	0.50992 (16)	0.9600 (4)	0.55639 (17)	0.0184 (10)
N97	0.43815 (15)	0.4973 (4)	0.61987 (16)	0.0169 (10)
C98	0.42755 (19)	0.4146 (5)	0.6289 (2)	0.0213 (12)
H98	0.4406	0.3642	0.6205	0.026*
C99	0.3981 (2)	0.4010 (4)	0.65012 (19)	0.0201 (12)
H99	0.3911	0.3418	0.6561	0.024*
C100	0.37901 (18)	0.4738 (4)	0.66263 (18)	0.0168 (11)
C101	0.3912 (2)	0.5587 (5)	0.6541 (2)	0.0240 (13)
H101	0.3795	0.6102	0.6631	0.029*
C102	0.4203 (2)	0.5680 (5)	0.6327 (2)	0.0235 (13)
H102	0.4281	0.6266	0.6267	0.028*
N103	0.30437 (17)	0.6839 (4)	0.82065 (16)	0.0211 (11)
C104	0.2744 (2)	0.6220 (5)	0.8072 (2)	0.0227 (13)
H104	0.2522	0.6170	0.8198	0.027*
C105	0.2741 (2)	0.5650 (5)	0.7760 (2)	0.0218 (13)
H105	0.2521	0.5220	0.7672	0.026*
C106	0.3065 (2)	0.5719 (4)	0.75768 (19)	0.0192 (12)
C107	0.3372 (3)	0.6372 (7)	0.7713 (3)	0.047 (3)
H107	0.3594	0.6447	0.7589	0.056*
C108	0.3352 (3)	0.6907 (7)	0.8026 (3)	0.046 (2)
H108	0.3567	0.7343	0.8119	0.055*
N109	0.21590 (15)	0.1423 (4)	0.67015 (15)	0.0148 (10)
C110	0.21470 (19)	0.1974 (5)	0.70042 (18)	0.0180 (12)
H110	0.1966	0.1828	0.7167	0.022*
C111	0.2391 (2)	0.2751 (5)	0.70866 (18)	0.0187 (12)
H111	0.2376	0.3128	0.7302	0.022*
C112	0.26574 (18)	0.2972 (4)	0.68518 (17)	0.0146 (11)
C113	0.2667 (2)	0.2397 (5)	0.6538 (2)	0.0236 (13)
H113	0.2844	0.2527	0.6371	0.028*
C114	0.2416 (2)	0.1634 (5)	0.6475 (2)	0.0229 (13)
H114	0.2426	0.1246	0.6262	0.027*
C115	0.34608 (18)	0.4606 (4)	0.68381 (17)	0.0159 (11)
N116	0.34123 (16)	0.5236 (4)	0.70886 (15)	0.0185 (10)
C117	0.31019 (19)	0.5091 (4)	0.72564 (18)	0.0167 (11)
N118	0.28311 (16)	0.4396 (4)	0.71783 (15)	0.0172 (10)
C119	0.29204 (18)	0.3794 (4)	0.69315 (17)	0.0147 (11)
N120	0.32383 (16)	0.3839 (4)	0.67598 (15)	0.0158 (10)
N121	0.35251 (17)	0.7061 (4)	0.91323 (16)	0.0202 (11)
C122	0.3820 (3)	0.7545 (5)	0.9394 (3)	0.0351 (19)
H122	0.3819	0.8178	0.9365	0.042*
C123	0.4123 (3)	0.7156 (5)	0.9703 (3)	0.037 (2)
H123	0.4332	0.7514	0.9879	0.044*
C124	0.41171 (19)	0.6235 (5)	0.9752 (2)	0.0206 (13)
C125	0.3813 (2)	0.5734 (5)	0.9490 (2)	0.0253 (14)
H125	0.3801	0.5101	0.9518	0.030*
C126	0.3523 (2)	0.6182 (5)	0.9183 (2)	0.0261 (14)
H126	0.3313	0.5838	0.9000	0.031*
N127	0.4818 (2)	0.1795 (4)	1.0694 (2)	0.0271 (13)
C128	0.4499 (3)	0.2120 (7)	1.0411 (4)	0.052 (3)
H128	0.4295	0.1712	1.0261	0.063*
C129	0.4445 (3)	0.3024 (6)	1.0323 (3)	0.047 (3)
H129	0.4208	0.3228	1.0119	0.056*
C130	0.4738 (2)	0.3616 (5)	1.0532 (2)	0.0235 (13)
C131	0.5075 (4)	0.3285 (6)	1.0812 (4)	0.068 (4)
H131	0.5290	0.3678	1.0956	0.082*
C132	0.5105 (4)	0.2376 (7)	1.0886 (4)	0.060 (3)
H132	0.5343	0.2158	1.1085	0.072*
N133	0.61944 (18)	0.7326 (4)	1.11306 (18)	0.0245 (12)
C134	0.6175 (3)	0.6434 (5)	1.1135 (3)	0.049 (3)
H134	0.6421	0.6106	1.1269	0.059*
C135	0.5808 (3)	0.5969 (6)	1.0951 (3)	0.050 (3)
H135	0.5804	0.5332	1.0960	0.060*
C136	0.5452 (2)	0.6431 (5)	1.0755 (2)	0.0248 (14)
C137	0.5477 (2)	0.7358 (5)	1.0741 (2)	0.0288 (16)
H137	0.5238	0.7702	1.0603	0.035*
C138	0.5857 (2)	0.7774 (5)	1.0932 (2)	0.0291 (16)
H138	0.5874	0.8409	1.0918	0.035*
C139	0.44469 (19)	0.5810 (5)	1.0080 (2)	0.0200 (13)
N140	0.44052 (17)	0.4932 (4)	1.01520 (18)	0.0223 (11)
C141	0.4724 (2)	0.4606 (5)	1.0449 (2)	0.0212 (13)
N142	0.50489 (18)	0.5076 (4)	1.06661 (18)	0.0240 (12)
C143	0.5064 (2)	0.5923 (5)	1.0556 (2)	0.0227 (13)
N144	0.47707 (17)	0.6334 (4)	1.02644 (17)	0.0211 (11)
N145	0.30868 (18)	1.1582 (4)	0.31965 (16)	0.0198 (11)
C146	0.2756 (2)	1.1103 (5)	0.29828 (19)	0.0185 (12)
H146	0.2496	1.1132	0.3052	0.022*
C147	0.2779 (2)	1.0573 (4)	0.26678 (19)	0.0183 (12)
H147	0.2541	1.0232	0.2526	0.022*
C148	0.3153 (2)	1.0542 (5)	0.25591 (19)	0.0210 (13)
C149	0.3497 (2)	1.1046 (6)	0.2774 (2)	0.0282 (15)
H149	0.3757	1.1042	0.2705	0.034*
C150	0.3450 (2)	1.1551 (6)	0.3091 (2)	0.0309 (16)
H150	0.3684	1.1891	0.3240	0.037*
N151	0.21811 (17)	0.6536 (4)	0.14350 (17)	0.0193 (11)
C152	0.2219 (2)	0.6882 (5)	0.17970 (19)	0.0213 (13)
H152	0.2056	0.6633	0.1958	0.026*
C153	0.2489 (2)	0.7596 (5)	0.19429 (19)	0.0201 (12)
H153	0.2510	0.7832	0.2200	0.024*
C154	0.27282 (19)	0.7958 (4)	0.17110 (18)	0.0174 (12)
C155	0.2700 (2)	0.7577 (5)	0.1343 (2)	0.0248 (14)
H155	0.2868	0.7799	0.1181	0.030*
C156	0.2424 (2)	0.6866 (5)	0.1214 (2)	0.0252 (14)
H156	0.2405	0.6605	0.0962	0.030*
N157	0.44498 (19)	1.0221 (5)	0.11398 (18)	0.0267 (12)
C158	0.4372 (3)	1.0803 (6)	0.1399 (3)	0.041 (2)
H158	0.4524	1.1352	0.1441	0.050*
C159	0.4077 (3)	1.0644 (6)	0.1613 (3)	0.041 (2)
H159	0.4033	1.1071	0.1799	0.049*
C160	0.3851 (2)	0.9852 (5)	0.1547 (2)	0.0226 (13)
C161	0.3936 (3)	0.9239 (6)	0.1280 (3)	0.0355 (18)
H161	0.3792	0.8680	0.1234	0.043*
C162	0.4230 (3)	0.9453 (6)	0.1082 (3)	0.0353 (17)
H162	0.4282	0.9035	0.0895	0.042*
C163	0.3203 (2)	0.9960 (5)	0.22307 (18)	0.0193 (12)
N164	0.29330 (17)	0.9270 (4)	0.21278 (16)	0.0200 (11)
C165	0.30024 (19)	0.8759 (5)	0.18379 (18)	0.0184 (12)
N166	0.32924 (17)	0.8911 (4)	0.16445 (16)	0.0206 (11)
C167	0.3536 (2)	0.9633 (5)	0.17675 (19)	0.0211 (13)
N168	0.35106 (17)	1.0164 (4)	0.20640 (16)	0.0215 (11)
N169	0.11789 (16)	0.6231 (4)	0.10637 (15)	0.0163 (10)
C170	0.0815 (2)	0.5792 (5)	0.0919 (2)	0.0201 (12)
H170	0.0815	0.5155	0.0934	0.024*
C171	0.04366 (19)	0.6227 (4)	0.0749 (2)	0.0185 (12)
H171	0.0183	0.5895	0.0645	0.022*
C172	0.04332 (19)	0.7155 (4)	0.07335 (18)	0.0164 (11)
C173	0.0809 (2)	0.7616 (5)	0.0895 (2)	0.0223 (13)
H173	0.0814	0.8252	0.0899	0.027*
C174	0.1178 (2)	0.7126 (5)	0.1051 (2)	0.0233 (14)
H174	0.1438	0.7438	0.1151	0.028*
N175	−0.15193 (16)	0.6494 (4)	−0.08678 (15)	0.0168 (10)
C176	−0.1182 (2)	0.6030 (4)	−0.06511 (19)	0.0210 (13)
H176	−0.1163	0.5408	−0.0702	0.025*
C177	−0.0863 (2)	0.6429 (5)	−0.0356 (2)	0.0222 (13)
H177	−0.0628	0.6087	−0.0207	0.027*
C178	−0.08917 (18)	0.7336 (4)	−0.02809 (17)	0.0143 (11)
C179	−0.1236 (2)	0.7826 (4)	−0.05091 (19)	0.0188 (12)
H179	−0.1260	0.8452	−0.0469	0.023*
C180	−0.1541 (2)	0.7373 (5)	−0.07951 (19)	0.0199 (12)
H180	−0.1778	0.7701	−0.0948	0.024*
N181	−0.02741 (17)	1.1775 (4)	0.06756 (16)	0.0176 (10)
C182	−0.0042 (2)	1.1194 (5)	0.0935 (2)	0.0289 (15)
H182	0.0136	1.1417	0.1179	0.035*
C183	−0.0048 (2)	1.0283 (5)	0.0866 (2)	0.0262 (15)
H183	0.0126	0.9890	0.1056	0.031*
C184	−0.03146 (19)	0.9948 (4)	0.05127 (19)	0.0171 (12)
C185	−0.0568 (2)	1.0548 (5)	0.02518 (19)	0.0186 (12)
H185	−0.0762	1.0342	0.0014	0.022*
C186	−0.0534 (2)	1.1459 (4)	0.0341 (2)	0.0194 (12)
H186	−0.0703	1.1870	0.0156	0.023*
C187	0.00500 (18)	0.7669 (4)	0.05298 (18)	0.0157 (11)
N188	−0.02369 (16)	0.7259 (4)	0.02357 (16)	0.0164 (10)
C189	−0.05629 (18)	0.7774 (4)	0.00437 (17)	0.0144 (11)
N190	−0.06105 (16)	0.8640 (3)	0.01201 (15)	0.0147 (9)
C191	−0.03042 (18)	0.8979 (4)	0.04208 (17)	0.0148 (11)
N192	0.00261 (16)	0.8519 (4)	0.06430 (15)	0.0160 (10)
C201	0.3717 (4)	−0.1946 (6)	0.5773 (3)	0.045 (2)
C202	0.3237 (4)	−0.1940 (6)	0.5643 (3)	0.045 (2)
H202	0.3136	−0.2158	0.5362	0.054*
C203	0.3154 (3)	−0.0928 (5)	0.5654 (2)	0.0339 (16)
H203	0.3197	−0.0748	0.5939	0.041*
C204	0.2742 (3)	−0.0530 (6)	0.5413 (3)	0.0402 (19)
H20A	0.2502	−0.0789	0.5496	0.048*
H20B	0.2700	−0.0654	0.5126	0.048*
C205	0.2772 (3)	0.0489 (6)	0.5492 (3)	0.0350 (17)
H20C	0.2780	0.0599	0.5773	0.042*
H20D	0.2514	0.0779	0.5323	0.042*
C206	0.3165 (2)	0.0930 (5)	0.5407 (2)	0.0281 (15)
C207	0.3174 (3)	0.1888 (6)	0.5539 (3)	0.0381 (19)
H207	0.2927	0.2238	0.5435	0.046*
C208	0.3498 (3)	0.2278 (6)	0.5787 (3)	0.046 (2)
H208	0.3480	0.2893	0.5851	0.055*
C209	0.3891 (3)	0.1774 (5)	0.5968 (3)	0.0352 (17)
C210	0.3916 (3)	0.0812 (5)	0.5861 (2)	0.0287 (15)
C211	0.3574 (2)	0.0424 (5)	0.5612 (2)	0.0259 (14)
C212	0.3519 (3)	−0.0560 (5)	0.5514 (2)	0.0294 (15)
H212	0.3451	−0.0633	0.5219	0.035*
C213	0.3052 (5)	−0.2529 (8)	0.5911 (4)	0.068 (4)
H21A	0.3152	−0.3146	0.5903	0.102*
H21B	0.2742	−0.2516	0.5816	0.102*
H21C	0.3143	−0.2302	0.6184	0.102*
C214	0.3102 (2)	0.0956 (6)	0.4949 (2)	0.0319 (16)
H21D	0.2848	0.1308	0.4823	0.048*
H21E	0.3067	0.0344	0.4843	0.048*
H21F	0.3349	0.1234	0.4892	0.048*
C215	0.4335 (3)	0.0403 (6)	0.6058 (3)	0.0346 (16)
H21G	0.4353	0.0280	0.6338	0.052*
H21H	0.4562	0.0818	0.6042	0.052*
H21I	0.4367	−0.0159	0.5923	0.052*
O216	0.3874 (2)	−0.1130 (4)	0.56977 (19)	0.0376 (13)
O217	0.3949 (3)	−0.2538 (5)	0.5924 (3)	0.061 (2)
O218	0.4189 (2)	0.2127 (4)	0.6211 (2)	0.0511 (18)
C219	0.8858 (3)	0.0124 (6)	0.1250 (3)	0.0360 (17)
C220	0.8442 (3)	0.0212 (5)	0.0920 (2)	0.0328 (16)
H220	0.8200	0.0208	0.1043	0.039*
C221	0.8442 (2)	−0.0666 (5)	0.0699 (2)	0.0286 (15)
H221	0.8644	−0.0607	0.0531	0.034*
C222	0.8032 (2)	−0.1064 (6)	0.0444 (2)	0.0322 (16)
H22A	0.7902	−0.0658	0.0220	0.039*
H22B	0.7829	−0.1151	0.0605	0.039*
C223	0.8142 (3)	−0.1967 (6)	0.0288 (2)	0.0332 (16)
H22C	0.8317	−0.1857	0.0102	0.040*
H22D	0.7877	−0.2260	0.0135	0.040*
C224	0.8385 (3)	−0.2620 (5)	0.0622 (2)	0.0288 (15)
C225	0.8506 (3)	−0.3432 (5)	0.0428 (2)	0.0354 (18)
H225	0.8299	−0.3694	0.0213	0.043*
C226	0.8886 (3)	−0.3807 (5)	0.0541 (2)	0.0365 (18)
H226	0.8938	−0.4334	0.0409	0.044*
C227	0.9225 (3)	−0.3434 (5)	0.0862 (2)	0.0316 (16)
C228	0.9152 (3)	−0.2543 (5)	0.1029 (2)	0.0280 (15)
C229	0.8768 (2)	−0.2172 (5)	0.0908 (2)	0.0248 (14)
C230	0.8638 (2)	−0.1294 (5)	0.1045 (2)	0.0260 (14)
H230	0.8421	−0.1415	0.1191	0.031*
C231	0.8422 (3)	0.1071 (6)	0.0677 (3)	0.0387 (18)
H23A	0.8648	0.1065	0.0543	0.058*
H23B	0.8458	0.1591	0.0855	0.058*
H23C	0.8146	0.1109	0.0478	0.058*
C232	0.8080 (3)	−0.2957 (6)	0.0863 (2)	0.0361 (18)
H23D	0.7842	−0.3277	0.0685	0.054*
H23E	0.7974	−0.2444	0.0982	0.054*
H23F	0.8234	−0.3363	0.1074	0.054*
C233	0.9534 (3)	−0.2186 (6)	0.1341 (3)	0.0340 (16)
H23G	0.9598	−0.1577	0.1269	0.051*
H23H	0.9779	−0.2576	0.1356	0.051*
H23I	0.9473	−0.2173	0.1601	0.051*
O234	0.89716 (18)	−0.0758 (4)	0.13023 (16)	0.0303 (11)
O235	0.9077 (2)	0.0697 (4)	0.1441 (2)	0.0464 (16)
O236	0.9559 (2)	−0.3847 (4)	0.0993 (2)	0.0428 (15)
C237	1.0506 (3)	−0.1821 (7)	0.2364 (3)	0.045 (2)
C238	1.0839 (3)	−0.1452 (8)	0.2171 (3)	0.046 (2)
H238	1.1007	−0.1963	0.2107	0.056*
C239	1.1118 (3)	−0.0918 (7)	0.2513 (2)	0.0367 (17)
H239	1.0976	−0.0334	0.2534	0.044*
C240	1.1579 (3)	−0.0740 (7)	0.2536 (3)	0.042 (2)
H24A	1.1600	−0.0359	0.2310	0.051*
H24B	1.1728	−0.1313	0.2522	0.051*
C241	1.1783 (3)	−0.0262 (7)	0.2932 (3)	0.0398 (19)
H24C	1.1665	0.0351	0.2919	0.048*
H24D	1.2091	−0.0204	0.2962	0.048*
C242	1.1719 (2)	−0.0742 (6)	0.3306 (2)	0.0307 (15)
C243	1.1881 (3)	−0.0124 (7)	0.3652 (3)	0.042 (2)
H243	1.2164	0.0087	0.3701	0.051*
C244	1.1660 (3)	0.0143 (7)	0.3889 (3)	0.048 (2)
H244	1.1792	0.0513	0.4110	0.058*
C245	1.1211 (3)	−0.0112 (7)	0.3823 (3)	0.043 (2)
C246	1.1034 (3)	−0.0765 (6)	0.3506 (2)	0.0342 (16)
C247	1.1254 (2)	−0.0998 (5)	0.3250 (2)	0.0282 (14)
C248	1.1098 (2)	−0.1510 (6)	0.2864 (2)	0.0308 (16)
H248	1.1287	−0.2040	0.2872	0.037*
C249	1.0631 (3)	−0.0940 (10)	0.1787 (3)	0.057 (3)
H24E	1.0450	−0.0463	0.1844	0.085*
H24F	1.0458	−0.1354	0.1590	0.085*
H24G	1.0851	−0.0675	0.1681	0.085*
C250	1.1998 (2)	−0.1604 (6)	0.3394 (3)	0.0377 (18)
H25A	1.2298	−0.1435	0.3466	0.057*
H25B	1.1934	−0.1987	0.3157	0.057*
H25C	1.1937	−0.1932	0.3616	0.057*
C251	1.0591 (3)	−0.1089 (8)	0.3497 (3)	0.047 (2)
H25D	1.0394	−0.0580	0.3443	0.070*
H25E	1.0596	−0.1354	0.3755	0.070*
H25F	1.0498	−0.1540	0.3287	0.070*
O252	1.06623 (17)	−0.1818 (5)	0.27652 (18)	0.0378 (13)
O253	1.0155 (2)	−0.2054 (7)	0.2212 (2)	0.064 (2)
O254	1.0999 (3)	0.0200 (6)	0.4031 (2)	0.0582 (19)
C255	0.9815 (2)	0.1300 (6)	0.6454 (2)	0.0290 (15)
C256	1.0230 (2)	0.1299 (7)	0.6785 (2)	0.0345 (18)
H256	1.0398	0.0757	0.6754	0.041*
C257	1.0069 (2)	0.1183 (6)	0.7151 (2)	0.0309 (16)
H257	0.9974	0.1784	0.7221	0.037*
C258	1.0346 (3)	0.0758 (8)	0.7536 (3)	0.045 (2)
H25G	1.0428	0.0142	0.7483	0.054*
H25H	1.0606	0.1117	0.7641	0.054*
C259	1.0083 (3)	0.0741 (8)	0.7835 (3)	0.049 (3)
H25I	1.0048	0.1364	0.7918	0.059*
H25J	1.0243	0.0408	0.8074	0.059*
C260	0.9634 (3)	0.0307 (8)	0.7679 (3)	0.049 (2)
C261	0.9402 (4)	0.0468 (9)	0.7983 (4)	0.062 (3)
H261	0.9532	0.0277	0.8247	0.074*
C262	0.9023 (4)	0.0865 (9)	0.7910 (4)	0.060 (3)
H262	0.8897	0.0954	0.8122	0.072*
C263	0.8800 (3)	0.1161 (7)	0.7509 (3)	0.044 (2)
C264	0.9009 (2)	0.1033 (6)	0.7189 (3)	0.0350 (17)
C265	0.9396 (2)	0.0670 (6)	0.7272 (3)	0.0342 (17)
C266	0.9675 (2)	0.0604 (6)	0.6992 (2)	0.0320 (16)
H266	0.9766	−0.0034	0.6983	0.038*
C267	1.0491 (3)	0.2126 (8)	0.6774 (3)	0.046 (2)
H26A	1.0335	0.2658	0.6819	0.069*
H26B	1.0548	0.2172	0.6513	0.069*
H26C	1.0759	0.2086	0.6983	0.069*
C268	0.9678 (4)	−0.0723 (8)	0.7656 (4)	0.066 (3)
H26D	0.9829	−0.0956	0.7919	0.099*
H26E	0.9836	−0.0872	0.7464	0.099*
H26F	0.9395	−0.0995	0.7571	0.099*
C269	0.8754 (2)	0.1371 (5)	0.6785 (3)	0.0337 (17)
H26G	0.8885	0.1920	0.6718	0.050*
H26H	0.8464	0.1500	0.6793	0.050*
H26I	0.8750	0.0912	0.6583	0.050*
O270	0.94976 (16)	0.0917 (4)	0.65878 (17)	0.0329 (12)
O271	0.97447 (19)	0.1569 (5)	0.61228 (17)	0.0424 (15)
O272	0.8458 (2)	0.1545 (6)	0.7450 (3)	0.058 (2)
C273	0.3703 (4)	0.6975 (11)	0.2631 (4)	0.065 (3)
C274	0.4081 (4)	0.6860 (10)	0.2975 (3)	0.064 (3)
H274	0.4073	0.7327	0.3178	0.077*
C275	0.4444 (4)	0.7083 (9)	0.2797 (3)	0.059 (3)
H275	0.4505	0.6539	0.2655	0.070*
C276	0.4860 (4)	0.7463 (11)	0.3037 (4)	0.073 (4)
H27A	0.5009	0.7022	0.3239	0.088*
H27B	0.4811	0.8014	0.3177	0.088*
C277	0.5134 (4)	0.7685 (11)	0.2745 (4)	0.074 (4)
H27C	0.5397	0.7987	0.2897	0.089*
H27D	0.5216	0.7115	0.2641	0.089*
C278	0.4911 (4)	0.8290 (9)	0.2386 (4)	0.067 (3)
C279	0.5190 (5)	0.8304 (13)	0.2120 (5)	0.086 (5)
H279	0.5465	0.8554	0.2223	0.103*
C280	0.5092 (5)	0.8000 (14)	0.1748 (5)	0.091 (5)
H280	0.5290	0.8065	0.1596	0.109*
C281	0.4688 (5)	0.7570 (12)	0.1569 (4)	0.078 (4)
C282	0.4377 (3)	0.7501 (9)	0.1813 (3)	0.054 (3)
C283	0.4478 (3)	0.7859 (8)	0.2179 (3)	0.053 (3)
C284	0.4233 (3)	0.7779 (10)	0.2485 (4)	0.060 (3)
H284	0.4233	0.8373	0.2618	0.072*
C285	0.4108 (5)	0.5948 (12)	0.3171 (4)	0.082 (4)
H28A	0.3861	0.5859	0.3273	0.123*
H28B	0.4367	0.5914	0.3392	0.123*
H28C	0.4114	0.5480	0.2976	0.123*
C286	0.4867 (5)	0.9257 (11)	0.2525 (5)	0.083 (4)
H28D	0.5138	0.9572	0.2564	0.125*
H28E	0.4789	0.9245	0.2777	0.125*
H28F	0.4647	0.9571	0.2323	0.125*
C287	0.3970 (4)	0.7011 (10)	0.1614 (4)	0.063 (3)
H28G	0.3992	0.6386	0.1703	0.094*
H28H	0.3921	0.7031	0.1324	0.094*
H28I	0.3733	0.7301	0.1686	0.094*
O288	0.3798 (2)	0.7460 (7)	0.2340 (2)	0.062 (2)
O289	0.3345 (3)	0.6673 (9)	0.2581 (3)	0.083 (3)
O290	0.4603 (4)	0.7303 (10)	0.1228 (3)	0.096 (4)
C90A	1.1702 (5)	0.3653 (13)	0.5198 (4)	0.085 (5)
H90A	1.1845	0.4222	0.5304	0.103*
H90B	1.1404	0.3696	0.5207	0.103*
C91A	1.1910 (3)	0.2905 (15)	0.5459 (3)	0.090 (7)
H91A	1.1873	0.2988	0.5728	0.108*
H91B	1.2218	0.2911	0.5482	0.108*
C92A	1.1722 (5)	0.1992 (13)	0.5291 (3)	0.077 (5)
H92A	1.1877	0.1504	0.5462	0.092*
H92B	1.1421	0.1962	0.5292	0.092*
C93A	1.1754 (4)	0.1858 (15)	0.4863 (4)	0.092 (6)
H93A	1.2056	0.1823	0.4864	0.110*
H93B	1.1615	0.1289	0.4754	0.110*
C94A	1.1542 (3)	0.2638 (11)	0.4603 (3)	0.066 (4)
H94A	1.1585	0.2570	0.4335	0.079*
H94B	1.1233	0.2618	0.4574	0.079*
C95A	1.1713 (5)	0.3541 (14)	0.4772 (4)	0.090 (6)
H95A	1.2009	0.3604	0.4757	0.108*
H95B	1.1543	0.4022	0.4609	0.108*
C90B	0.8110 (4)	−0.1075 (8)	0.2175 (3)	0.053 (3)
H90C	0.8135	−0.1022	0.2464	0.064*
H90D	0.7829	−0.0841	0.2027	0.064*
C91B	0.8148 (3)	−0.2048 (7)	0.2069 (2)	0.0376 (19)
H91C	0.7927	−0.2400	0.2146	0.045*
H91D	0.8097	−0.2101	0.1777	0.045*
C92B	0.8572 (4)	−0.2430 (9)	0.2270 (4)	0.061 (3)
H92C	0.8585	−0.3060	0.2184	0.073*
H92D	0.8613	−0.2429	0.2562	0.073*
C93B	0.8918 (3)	−0.1901 (11)	0.2173 (3)	0.067 (4)
H93C	0.8897	−0.1964	0.1886	0.081*
H93D	0.9196	−0.2142	0.2325	0.081*
C94B	0.8891 (5)	−0.0910 (13)	0.2273 (3)	0.086 (6)
H94C	0.8949	−0.0841	0.2565	0.104*
H94D	0.9110	−0.0573	0.2187	0.104*
C95B	0.8460 (6)	−0.0519 (8)	0.2072 (4)	0.073 (4)
H95C	0.8415	−0.0514	0.1780	0.088*
H95D	0.8446	0.0108	0.2162	0.088*
C90C	0.9848 (4)	0.0709 (11)	0.2850 (5)	0.080 (4)
H90E	0.9711	0.0191	0.2941	0.096*
H90F	1.0046	0.0984	0.3086	0.096*
C91C	1.0103 (5)	0.0370 (11)	0.2563 (5)	0.084 (4)
H91E	0.9913	0.0060	0.2331	0.100*
H91F	1.0326	−0.0055	0.2702	0.100*
C92C	1.0309 (5)	0.1223 (13)	0.2421 (4)	0.082 (4)
H92E	1.0507	0.1511	0.2654	0.098*
H92F	1.0474	0.1034	0.2235	0.098*
C93C	0.9983 (6)	0.1875 (10)	0.2220 (5)	0.085 (5)
H93E	0.9794	0.1601	0.1978	0.102*
H93F	1.0120	0.2406	0.2138	0.102*
C94C	0.9720 (7)	0.2169 (11)	0.2504 (5)	0.092 (5)
H94E	0.9906	0.2499	0.2732	0.111*
H94F	0.9494	0.2583	0.2361	0.111*
C95C	0.9520 (4)	0.1372 (10)	0.2661 (4)	0.071 (4)
H95E	0.9375	0.1586	0.2859	0.085*
H95F	0.9306	0.1086	0.2439	0.085*
C90D	0.8354 (3)	0.3580 (7)	0.0374 (3)	0.046 (2)
H90G	0.8626	0.3882	0.0386	0.055*
H90H	0.8378	0.3304	0.0637	0.055*
C91D	0.8274 (4)	0.2848 (7)	0.0056 (3)	0.050 (2)
H91G	0.8522	0.2440	0.0111	0.060*
H91H	0.8024	0.2492	0.0069	0.060*
C92D	0.8200 (3)	0.3243 (7)	−0.0360 (3)	0.044 (2)
H92G	0.8132	0.2756	−0.0560	0.053*
H92H	0.8461	0.3547	−0.0383	0.053*
C93D	0.7836 (3)	0.3914 (7)	−0.0441 (2)	0.043 (2)
H93G	0.7792	0.4173	−0.0710	0.051*
H93H	0.7572	0.3603	−0.0431	0.051*
C94D	0.7934 (3)	0.4658 (7)	−0.0131 (3)	0.043 (2)
H94G	0.7698	0.5095	−0.0189	0.052*
H94H	0.8194	0.4978	−0.0146	0.052*
C95D	0.7998 (3)	0.4278 (7)	0.0287 (3)	0.045 (2)
H95G	0.7732	0.3996	0.0308	0.054*
H95H	0.8071	0.4769	0.0485	0.054*
C90E	0.6990 (3)	0.8950 (6)	0.5092 (3)	0.043 (2)
H90I	0.6714	0.8637	0.5034	0.052*
H90J	0.7215	0.8515	0.5218	0.052*
C91E	0.6994 (4)	0.9718 (8)	0.5374 (3)	0.051 (2)
H91I	0.7279	0.9996	0.5450	0.062*
H91J	0.6936	0.9485	0.5620	0.062*
C92E	0.6665 (3)	1.0429 (7)	0.5190 (3)	0.048 (2)
H92I	0.6377	1.0176	0.5148	0.057*
H92J	0.6694	1.0944	0.5375	0.057*
C93E	0.6722 (3)	1.0750 (6)	0.4796 (3)	0.042 (2)
H93I	0.6488	1.1165	0.4670	0.051*
H93J	0.6991	1.1086	0.4844	0.051*
C94E	0.6725 (2)	0.9979 (6)	0.4515 (2)	0.0329 (16)
H94I	0.6780	1.0212	0.4268	0.039*
H94J	0.6444	0.9684	0.4442	0.039*
C95E	0.7064 (2)	0.9296 (6)	0.4706 (3)	0.0334 (16)
H95I	0.7056	0.8789	0.4521	0.040*
H95J	0.7348	0.9578	0.4762	0.040*
C90F	0.3479 (4)	1.0625 (11)	0.0387 (4)	0.066 (3)
H90K	0.3457	1.0671	0.0664	0.080*
H90L	0.3784	1.0638	0.0397	0.080*
C91F	0.3285 (5)	0.9713 (12)	0.0206 (5)	0.081 (4)
H91K	0.3453	0.9213	0.0357	0.097*
H91L	0.2992	0.9661	0.0229	0.097*
C92F	0.3283 (4)	0.9651 (12)	−0.0223 (4)	0.076 (4)
H92K	0.3132	0.9098	−0.0339	0.091*
H92L	0.3578	0.9607	−0.0241	0.091*
C93F	0.3071 (5)	1.0452 (14)	−0.0460 (4)	0.083 (5)
H93K	0.2768	1.0457	−0.0465	0.100*
H93L	0.3088	1.0392	−0.0737	0.100*
C94F	0.3275 (6)	1.1355 (12)	−0.0287 (4)	0.087 (5)
H94K	0.3573	1.1377	−0.0298	0.104*
H94L	0.3120	1.1859	−0.0447	0.104*
C95F	0.3256 (6)	1.1439 (13)	0.0146 (4)	0.086 (5)
H95K	0.2957	1.1464	0.0155	0.103*
H95L	0.3398	1.2000	0.0264	0.103*
C90G	0.3029 (9)	0.6687 (15)	0.0045 (6)	0.134 (9)
H90M	0.3284	0.6828	−0.0043	0.160*
H90N	0.2812	0.7149	−0.0065	0.160*
C91G	0.2857 (6)	0.5748 (14)	−0.0116 (6)	0.119 (7)
H91M	0.2562	0.5695	−0.0096	0.143*
H91N	0.2845	0.5722	−0.0403	0.143*
C92G	0.3106 (8)	0.4936 (16)	0.0089 (6)	0.143 (10)
H92M	0.2951	0.4380	−0.0016	0.172*
H92N	0.3385	0.4917	0.0032	0.172*
C93G	0.3167 (10)	0.499 (2)	0.0524 (7)	0.177 (12)
H93M	0.3342	0.4477	0.0656	0.212*
H93N	0.2889	0.4952	0.0583	0.212*
C94G	0.3387 (11)	0.588 (2)	0.0683 (7)	0.192 (14)
H94M	0.3673	0.5886	0.0639	0.231*
H94N	0.3422	0.5911	0.0973	0.231*
C95G	0.3136 (12)	0.671 (2)	0.0480 (7)	0.189 (13)
H95M	0.2871	0.6752	0.0562	0.227*
H95N	0.3306	0.7251	0.0576	0.227*
C90H	0.8085 (12)	0.110 (2)	0.5287 (12)	0.152 (15)	0.69 (2)
H90O	0.8139	0.0629	0.5106	0.183*	0.69 (2)
H90P	0.7865	0.0864	0.5407	0.183*	0.69 (2)
C91H	0.7916 (12)	0.190 (3)	0.5049 (13)	0.161 (16)	0.69 (2)
H91O	0.7632	0.2002	0.5088	0.193*	0.69 (2)
H91P	0.7868	0.1718	0.4768	0.193*	0.69 (2)
C92H	0.8119 (11)	0.279 (2)	0.5083 (10)	0.154 (14)	0.69 (2)
H92O	0.7894	0.3253	0.5031	0.184*	0.69 (2)
H92P	0.8268	0.2844	0.4873	0.184*	0.69 (2)
C93H	0.8424 (14)	0.2980 (19)	0.5474 (11)	0.144 (14)	0.69 (2)
H93O	0.8308	0.3468	0.5605	0.173*	0.69 (2)
H93P	0.8691	0.3199	0.5427	0.173*	0.69 (2)
C94H	0.8523 (17)	0.220 (2)	0.5751 (9)	0.158 (16)	0.69 (2)
H94O	0.8819	0.2284	0.5915	0.189*	0.69 (2)
H94P	0.8341	0.2260	0.5933	0.189*	0.69 (2)
C95H	0.8488 (14)	0.125 (2)	0.5615 (12)	0.166 (16)	0.69 (2)
H95O	0.8491	0.0855	0.5843	0.199*	0.69 (2)
H95P	0.8735	0.1099	0.5517	0.199*	0.69 (2)
C90I	0.3523 (10)	0.3146 (17)	0.1962 (9)	0.157 (10)
H90Q	0.3319	0.2652	0.1951	0.189*
H90R	0.3810	0.2877	0.2025	0.189*
C91I	0.3431 (10)	0.357 (2)	0.1554 (9)	0.207 (15)
H91Q	0.3413	0.3104	0.1348	0.249*
H91R	0.3655	0.4001	0.1542	0.249*
C92I	0.3002 (7)	0.405 (2)	0.1491 (8)	0.180 (13)
H92Q	0.2792	0.3640	0.1555	0.215*
H92R	0.2894	0.4246	0.1211	0.215*
C93I	0.3086 (8)	0.4879 (17)	0.1781 (10)	0.191 (14)
H93Q	0.3307	0.5266	0.1721	0.229*
H93R	0.2824	0.5237	0.1737	0.229*
C94I	0.3232 (12)	0.458 (2)	0.2217 (9)	0.192 (12)
H94Q	0.3391	0.5078	0.2378	0.230*
H94R	0.2978	0.4466	0.2311	0.230*
C95I	0.3503 (11)	0.376 (2)	0.2293 (8)	0.187 (12)
H95Q	0.3796	0.3960	0.2421	0.225*
H95R	0.3412	0.3397	0.2492	0.225*
C90K	0.7907 (10)	0.197 (4)	0.5308 (14)	0.101 (17)	0.31 (2)
H90S	0.7767	0.1502	0.5428	0.121*	0.31 (2)
H90T	0.7689	0.2421	0.5182	0.121*	0.31 (2)
C91K	0.8252 (10)	0.243 (4)	0.5637 (14)	0.093 (15)	0.31 (2)
H91S	0.8219	0.3085	0.5608	0.111*	0.31 (2)
H91T	0.8212	0.2260	0.5899	0.111*	0.31 (2)
C92K	0.8702 (8)	0.217 (3)	0.5629 (11)	0.056 (10)	0.31 (2)
H92S	0.8782	0.2533	0.5424	0.067*	0.31 (2)
H92T	0.8901	0.2318	0.5890	0.067*	0.31 (2)
C93K	0.8747 (12)	0.118 (3)	0.5541 (12)	0.084 (13)	0.31 (2)
H93S	0.8709	0.0817	0.5767	0.100*	0.31 (2)
H93T	0.9036	0.1066	0.5517	0.100*	0.31 (2)
C94K	0.8421 (12)	0.088 (3)	0.5157 (12)	0.075 (12)	0.31 (2)
H94S	0.8572	0.0741	0.4954	0.090*	0.31 (2)
H94T	0.8286	0.0314	0.5212	0.090*	0.31 (2)
C95K	0.8082 (7)	0.155 (2)	0.4989 (7)	0.045 (9)	0.31 (2)
H95S	0.7848	0.1251	0.4789	0.054*	0.31 (2)
H95T	0.8198	0.2025	0.4852	0.054*	0.31 (2)
C90L	0.5284 (9)	0.542 (2)	0.1996 (9)	0.096 (11)	0.430 (8)
H90U	0.5332	0.6030	0.1908	0.115*	0.430 (8)
H90V	0.5402	0.5383	0.2288	0.115*	0.430 (8)
C91L	0.4817 (9)	0.521 (2)	0.1881 (12)	0.096 (11)	0.430 (8)
H91U	0.4674	0.5638	0.2017	0.115*	0.430 (8)
H91V	0.4702	0.5301	0.1591	0.115*	0.430 (8)
C92L	0.4709 (11)	0.427 (2)	0.1981 (13)	0.109 (12)	0.430 (8)
H92U	0.4400	0.4176	0.1873	0.131*	0.430 (8)
H92V	0.4780	0.4206	0.2274	0.131*	0.430 (8)
C93L	0.4944 (10)	0.353 (2)	0.1813 (12)	0.095 (11)	0.430 (8)
H93U	0.4920	0.2952	0.1944	0.113*	0.430 (8)
H93V	0.4813	0.3462	0.1524	0.113*	0.430 (8)
C94L	0.5405 (9)	0.378 (2)	0.1888 (8)	0.078 (9)	0.430 (8)
H94U	0.5549	0.3665	0.2172	0.093*	0.430 (8)
H94V	0.5533	0.3380	0.1728	0.093*	0.430 (8)
C95L	0.5495 (9)	0.474 (2)	0.1795 (8)	0.084 (10)	0.430 (8)
H95U	0.5805	0.4839	0.1880	0.101*	0.430 (8)
H95V	0.5398	0.4830	0.1504	0.101*	0.430 (8)
C90M	0.5336 (7)	0.2598 (16)	0.2959 (7)	0.129 (8)
H90W	0.5307	0.3043	0.2743	0.154*
H90X	0.5640	0.2453	0.3064	0.154*
C91M	0.5093 (7)	0.1745 (16)	0.2788 (9)	0.175 (13)
H91W	0.5198	0.1509	0.2567	0.210*
H91X	0.5134	0.1279	0.2997	0.210*
C92M	0.4624 (7)	0.200 (2)	0.2636 (8)	0.168 (12)
H92W	0.4454	0.1449	0.2545	0.202*
H92X	0.4582	0.2408	0.2406	0.202*
C93M	0.4470 (7)	0.246 (2)	0.2976 (9)	0.156 (11)
H93W	0.4164	0.2598	0.2876	0.187*
H93X	0.4508	0.2043	0.3203	0.187*
C94M	0.4712 (8)	0.3328 (18)	0.3119 (9)	0.171 (12)
H94W	0.4603	0.3625	0.3325	0.205*
H94X	0.4689	0.3749	0.2895	0.205*
C95M	0.5175 (7)	0.302 (2)	0.3294 (8)	0.151 (10)
H95W	0.5355	0.3533	0.3412	0.182*
H95X	0.5190	0.2568	0.3507	0.182*
C90J	0.6503 (11)	0.5582 (19)	0.2807 (7)	0.111 (11)	0.570 (8)
H90Y	0.6227	0.5588	0.2601	0.134*	0.570 (8)
H90Z	0.6638	0.6177	0.2806	0.134*	0.570 (8)
C91J	0.6431 (9)	0.5412 (17)	0.3210 (6)	0.085 (8)	0.570 (8)
H91Y	0.6242	0.5875	0.3270	0.102*	0.570 (8)
H91Z	0.6704	0.5428	0.3420	0.102*	0.570 (8)
C92J	0.6229 (7)	0.4486 (16)	0.3193 (7)	0.080 (7)	0.570 (8)
H92Y	0.5952	0.4490	0.2988	0.096*	0.570 (8)
H92Z	0.6175	0.4356	0.3453	0.096*	0.570 (8)
C93J	0.6505 (7)	0.3741 (18)	0.3095 (7)	0.088 (8)	0.570 (8)
H93Y	0.6777	0.3707	0.3305	0.105*	0.570 (8)
H93Z	0.6360	0.3156	0.3082	0.105*	0.570 (8)
C94J	0.6584 (8)	0.395 (2)	0.2700 (7)	0.097 (9)	0.570 (8)
H94Y	0.6314	0.3930	0.2488	0.117*	0.570 (8)
H94Z	0.6777	0.3495	0.2638	0.117*	0.570 (8)
C95J	0.6781 (7)	0.487 (2)	0.2709 (7)	0.093 (9)	0.570 (8)
H95Y	0.7059	0.4880	0.2911	0.111*	0.570 (8)
H95Z	0.6829	0.5002	0.2447	0.111*	0.570 (8)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
N1	0.024 (2)	0.012 (3)	0.020 (2)	−0.002 (2)	0.009 (2)	0.001 (2)
I1	0.0416 (2)	0.01649 (19)	0.02735 (19)	0.00625 (17)	0.01982 (17)	0.00446 (16)
Zn1	0.0232 (4)	0.0107 (4)	0.0242 (4)	−0.0003 (3)	0.0114 (3)	−0.0020 (3)
C2	0.028 (3)	0.014 (3)	0.025 (3)	0.004 (2)	0.009 (2)	0.004 (2)
I2	0.02420 (19)	0.0254 (2)	0.0361 (2)	−0.00636 (17)	0.00868 (16)	−0.00899 (18)
Zn2	0.0168 (4)	0.0136 (4)	0.0332 (5)	0.0028 (3)	−0.0080 (3)	0.0005 (4)
C3	0.025 (3)	0.013 (3)	0.025 (3)	0.001 (2)	0.008 (2)	0.002 (2)
I3	0.0367 (2)	0.0213 (2)	0.0687 (4)	0.00441 (19)	0.0079 (2)	0.0201 (2)
Zn3	0.0179 (3)	0.0132 (4)	0.0127 (3)	−0.0025 (3)	−0.0022 (3)	0.0021 (3)
C4	0.021 (3)	0.012 (3)	0.017 (3)	0.000 (2)	0.004 (2)	0.000 (2)
I4	0.0339 (2)	0.0443 (3)	0.0343 (2)	0.0152 (2)	−0.00535 (19)	−0.0158 (2)
Zn4	0.0216 (4)	0.0116 (4)	0.0269 (4)	−0.0020 (3)	0.0125 (3)	−0.0043 (3)
C5	0.040 (4)	0.016 (3)	0.029 (3)	0.003 (3)	0.018 (3)	0.003 (3)
I5	0.02349 (19)	0.0400 (3)	0.02329 (19)	−0.01035 (18)	0.00751 (15)	−0.00589 (18)
Zn5	0.0142 (3)	0.0110 (4)	0.0181 (4)	−0.0014 (3)	−0.0014 (3)	−0.0006 (3)
C6	0.031 (3)	0.016 (3)	0.033 (3)	0.008 (3)	0.019 (3)	0.005 (3)
I6	0.0374 (2)	0.01278 (18)	0.01987 (17)	0.00459 (16)	−0.00045 (15)	0.00037 (15)
Zn6	0.0117 (3)	0.0110 (4)	0.0278 (4)	0.0010 (3)	−0.0014 (3)	0.0007 (3)
N7	0.017 (2)	0.011 (2)	0.030 (3)	0.0034 (19)	−0.001 (2)	0.005 (2)
I7	0.0296 (2)	0.0294 (3)	0.0392 (2)	−0.01332 (18)	0.00438 (18)	−0.0061 (2)
Zn7	0.0195 (4)	0.0149 (4)	0.0187 (4)	0.0014 (3)	−0.0013 (3)	−0.0015 (3)
C8	0.023 (3)	0.018 (3)	0.027 (3)	0.005 (2)	0.002 (2)	0.010 (3)
I8	0.0370 (2)	0.01630 (19)	0.0306 (2)	0.00260 (16)	0.01835 (17)	0.00146 (16)
Zn8	0.0181 (4)	0.0110 (4)	0.0299 (4)	0.0003 (3)	0.0110 (3)	0.0013 (3)
C9	0.019 (3)	0.023 (3)	0.023 (3)	0.001 (2)	0.004 (2)	0.008 (3)
I9	0.01866 (17)	0.0244 (2)	0.01959 (17)	−0.00275 (15)	0.00048 (13)	0.00519 (15)
Zn9	0.0179 (4)	0.0171 (4)	0.0169 (4)	0.0028 (3)	−0.0027 (3)	−0.0047 (3)
C10	0.011 (2)	0.016 (3)	0.021 (3)	−0.002 (2)	−0.001 (2)	0.003 (2)
I10	0.0317 (2)	0.01365 (19)	0.0402 (2)	−0.00069 (16)	0.01375 (17)	−0.00617 (17)
Zn10	0.0136 (3)	0.0123 (4)	0.0222 (4)	−0.0010 (3)	0.0008 (3)	−0.0007 (3)
C11	0.020 (3)	0.014 (3)	0.022 (3)	0.003 (2)	−0.002 (2)	0.001 (2)
I11	0.0339 (2)	0.0260 (2)	0.0377 (2)	0.00930 (18)	0.00969 (18)	0.01675 (19)
Zn11	0.0284 (4)	0.0204 (5)	0.0388 (5)	0.0007 (4)	0.0162 (4)	0.0083 (4)
C12	0.014 (3)	0.018 (3)	0.022 (3)	0.003 (2)	−0.001 (2)	0.004 (2)
I12	0.0267 (2)	0.0220 (2)	0.0464 (3)	0.00221 (17)	0.00267 (18)	−0.0162 (2)
Zn12	0.0206 (4)	0.0137 (4)	0.0158 (4)	−0.0025 (3)	−0.0001 (3)	0.0020 (3)
N13	0.020 (2)	0.015 (3)	0.015 (2)	0.001 (2)	0.0004 (19)	0.0056 (19)
I13	0.02211 (19)	0.0306 (2)	0.0289 (2)	0.00616 (17)	0.00461 (16)	0.00362 (18)
C14	0.028 (3)	0.021 (4)	0.042 (4)	0.018 (3)	0.014 (3)	0.018 (3)
I14	0.0361 (2)	0.0156 (2)	0.0365 (2)	−0.00430 (17)	0.00320 (18)	0.00007 (17)
C15	0.033 (4)	0.027 (4)	0.039 (4)	0.016 (3)	0.021 (3)	0.016 (3)
I15	0.0372 (2)	0.0180 (2)	0.0331 (2)	−0.00210 (17)	0.01620 (17)	−0.00596 (17)
C16	0.018 (3)	0.013 (3)	0.013 (2)	−0.001 (2)	0.001 (2)	0.003 (2)
I16	0.01887 (18)	0.0248 (2)	0.0472 (3)	0.00527 (16)	0.00686 (17)	0.00754 (19)
C17	0.023 (3)	0.017 (3)	0.021 (3)	0.008 (2)	0.007 (2)	0.006 (2)
I17	0.0337 (2)	0.0151 (2)	0.0356 (2)	−0.00036 (17)	−0.00362 (17)	0.00050 (17)
C18	0.026 (3)	0.014 (3)	0.018 (3)	0.005 (2)	0.008 (2)	0.002 (2)
I18	0.0237 (2)	0.0480 (3)	0.0244 (2)	0.01135 (19)	0.00657 (16)	0.00473 (19)
C19	0.018 (3)	0.013 (3)	0.017 (3)	0.001 (2)	0.003 (2)	0.000 (2)
I19	0.0389 (2)	0.0366 (3)	0.0322 (2)	−0.0194 (2)	0.01663 (19)	−0.0183 (2)
N20	0.018 (2)	0.015 (3)	0.017 (2)	0.0020 (19)	0.0031 (18)	0.0000 (19)
I20	0.0340 (2)	0.0272 (2)	0.0454 (3)	0.00214 (19)	0.0020 (2)	0.0209 (2)
C21	0.018 (3)	0.013 (3)	0.012 (2)	0.002 (2)	−0.001 (2)	0.000 (2)
I21	0.0513 (3)	0.0264 (2)	0.0416 (3)	−0.0011 (2)	0.0255 (2)	−0.0013 (2)
N22	0.013 (2)	0.012 (2)	0.016 (2)	0.0026 (18)	0.0009 (17)	0.0043 (19)
I22	0.0303 (2)	0.0396 (3)	0.0624 (3)	0.0061 (2)	0.0085 (2)	0.0208 (3)
C23	0.016 (2)	0.014 (3)	0.015 (3)	0.002 (2)	0.001 (2)	−0.001 (2)
I23	0.02401 (19)	0.0337 (2)	0.0307 (2)	−0.00208 (17)	0.00844 (16)	0.00421 (19)
N24	0.018 (2)	0.016 (3)	0.016 (2)	0.0027 (19)	0.0031 (18)	0.003 (2)
I24	0.0325 (2)	0.01323 (19)	0.0291 (2)	0.00091 (15)	0.00048 (16)	−0.00136 (15)
N25	0.015 (2)	0.016 (3)	0.017 (2)	−0.0025 (19)	−0.0033 (18)	−0.002 (2)
C26	0.027 (3)	0.012 (3)	0.021 (3)	0.005 (2)	−0.006 (2)	−0.004 (2)
C27	0.024 (3)	0.014 (3)	0.023 (3)	0.001 (2)	−0.008 (2)	0.003 (2)
C28	0.012 (2)	0.014 (3)	0.016 (3)	−0.003 (2)	0.003 (2)	0.001 (2)
C29	0.023 (3)	0.011 (3)	0.023 (3)	−0.001 (2)	0.000 (2)	−0.003 (2)
C30	0.022 (3)	0.013 (3)	0.020 (3)	0.003 (2)	−0.007 (2)	0.001 (2)
N31	0.018 (2)	0.011 (2)	0.024 (3)	−0.0010 (19)	0.008 (2)	−0.005 (2)
C32	0.022 (3)	0.016 (3)	0.022 (3)	0.005 (2)	0.006 (2)	−0.001 (2)
C33	0.020 (3)	0.015 (3)	0.021 (3)	−0.001 (2)	0.004 (2)	−0.004 (2)
C34	0.016 (3)	0.013 (3)	0.018 (3)	−0.002 (2)	0.008 (2)	0.000 (2)
C35	0.023 (3)	0.019 (3)	0.020 (3)	0.003 (2)	−0.001 (2)	−0.003 (2)
C36	0.021 (3)	0.018 (3)	0.023 (3)	−0.002 (2)	0.002 (2)	−0.008 (2)
N37	0.015 (2)	0.015 (3)	0.016 (2)	−0.0021 (19)	−0.0014 (18)	−0.0018 (19)
C38	0.024 (3)	0.009 (3)	0.022 (3)	−0.001 (2)	−0.003 (2)	0.002 (2)
C39	0.017 (3)	0.014 (3)	0.018 (3)	−0.004 (2)	−0.003 (2)	−0.002 (2)
C40	0.020 (3)	0.012 (3)	0.012 (2)	0.000 (2)	0.000 (2)	0.000 (2)
C41	0.025 (3)	0.014 (3)	0.018 (3)	0.001 (2)	−0.002 (2)	0.002 (2)
C42	0.018 (3)	0.015 (3)	0.022 (3)	−0.004 (2)	−0.003 (2)	−0.001 (2)
C43	0.013 (2)	0.014 (3)	0.015 (3)	−0.004 (2)	0.002 (2)	0.001 (2)
N44	0.014 (2)	0.011 (2)	0.017 (2)	−0.0008 (18)	0.0022 (17)	−0.0037 (19)
C45	0.018 (3)	0.010 (3)	0.015 (3)	0.000 (2)	0.005 (2)	0.001 (2)
N46	0.020 (2)	0.009 (2)	0.015 (2)	−0.0020 (19)	0.0013 (18)	0.0000 (19)
C47	0.016 (3)	0.010 (3)	0.015 (2)	−0.004 (2)	−0.001 (2)	0.000 (2)
N48	0.019 (2)	0.010 (2)	0.017 (2)	−0.0014 (19)	0.0006 (19)	0.0004 (19)
N49	0.022 (2)	0.019 (3)	0.023 (3)	0.001 (2)	0.009 (2)	−0.002 (2)
C50	0.043 (4)	0.010 (3)	0.039 (4)	−0.003 (3)	0.025 (3)	−0.005 (3)
C51	0.037 (4)	0.010 (3)	0.039 (4)	0.002 (3)	0.022 (3)	−0.003 (3)
C52	0.018 (3)	0.018 (3)	0.020 (3)	0.005 (2)	0.005 (2)	0.000 (2)
C53	0.029 (3)	0.021 (4)	0.033 (3)	0.006 (3)	0.014 (3)	0.005 (3)
C54	0.032 (3)	0.014 (3)	0.036 (4)	0.006 (3)	0.018 (3)	0.004 (3)
N55	0.016 (2)	0.009 (2)	0.020 (2)	0.0007 (18)	−0.0003 (18)	0.0008 (19)
C56	0.016 (3)	0.024 (3)	0.019 (3)	0.002 (2)	0.004 (2)	0.004 (2)
C57	0.012 (2)	0.023 (3)	0.023 (3)	0.003 (2)	0.003 (2)	−0.001 (3)
C58	0.013 (2)	0.012 (3)	0.020 (3)	0.001 (2)	0.004 (2)	0.000 (2)
C59	0.020 (3)	0.020 (3)	0.018 (3)	0.003 (2)	0.006 (2)	0.001 (2)
C60	0.017 (3)	0.020 (3)	0.020 (3)	0.003 (2)	0.006 (2)	0.002 (2)
N61	0.023 (3)	0.018 (3)	0.014 (2)	0.000 (2)	0.0007 (19)	−0.001 (2)
C62	0.028 (3)	0.031 (4)	0.019 (3)	0.015 (3)	0.006 (2)	0.011 (3)
C63	0.022 (3)	0.027 (4)	0.023 (3)	0.012 (3)	0.008 (2)	0.009 (3)
C64	0.021 (3)	0.012 (3)	0.013 (2)	0.002 (2)	0.001 (2)	0.000 (2)
C65	0.017 (3)	0.015 (3)	0.018 (3)	0.001 (2)	−0.003 (2)	−0.001 (2)
C66	0.023 (3)	0.010 (3)	0.016 (3)	−0.001 (2)	−0.001 (2)	−0.001 (2)
C67	0.015 (3)	0.014 (3)	0.018 (3)	0.001 (2)	0.001 (2)	0.001 (2)
N68	0.017 (2)	0.013 (3)	0.018 (2)	0.0011 (19)	0.0035 (18)	0.0015 (19)
C69	0.014 (2)	0.009 (3)	0.016 (2)	0.001 (2)	0.000 (2)	0.000 (2)
N70	0.016 (2)	0.017 (3)	0.016 (2)	0.0044 (19)	0.0025 (18)	0.0026 (19)
C71	0.016 (3)	0.015 (3)	0.016 (3)	−0.001 (2)	0.001 (2)	−0.001 (2)
N72	0.021 (2)	0.015 (3)	0.016 (2)	0.005 (2)	0.0035 (19)	0.002 (2)
N73	0.013 (2)	0.013 (3)	0.026 (3)	−0.0010 (19)	0.0010 (19)	0.000 (2)
C74	0.015 (3)	0.010 (3)	0.034 (3)	0.001 (2)	−0.001 (2)	−0.001 (2)
C75	0.011 (3)	0.016 (3)	0.033 (3)	0.001 (2)	0.001 (2)	0.001 (3)
C76	0.014 (3)	0.018 (3)	0.020 (3)	−0.003 (2)	0.001 (2)	0.001 (2)
C77	0.020 (3)	0.012 (3)	0.038 (4)	−0.002 (2)	0.003 (3)	0.000 (3)
C78	0.014 (3)	0.015 (3)	0.039 (4)	0.003 (2)	−0.002 (2)	0.003 (3)
N79	0.016 (2)	0.016 (3)	0.018 (2)	0.0028 (19)	−0.0018 (19)	0.000 (2)
C80	0.026 (3)	0.013 (3)	0.030 (3)	0.003 (2)	−0.002 (3)	0.000 (3)
C81	0.020 (3)	0.020 (3)	0.029 (3)	−0.003 (2)	−0.006 (3)	−0.002 (3)
C82	0.015 (3)	0.013 (3)	0.023 (3)	0.003 (2)	0.005 (2)	0.002 (2)
C83	0.016 (3)	0.013 (3)	0.027 (3)	0.002 (2)	0.006 (2)	0.002 (2)
C84	0.020 (3)	0.020 (3)	0.020 (3)	−0.004 (2)	0.000 (2)	−0.003 (2)
N85	0.018 (2)	0.012 (3)	0.032 (3)	0.000 (2)	0.011 (2)	0.002 (2)
C86	0.024 (3)	0.022 (4)	0.049 (5)	−0.003 (3)	−0.005 (3)	0.014 (3)
C87	0.028 (3)	0.018 (4)	0.043 (4)	−0.008 (3)	−0.010 (3)	0.009 (3)
C88	0.016 (3)	0.013 (3)	0.028 (3)	0.002 (2)	0.007 (2)	0.004 (2)
C89	0.021 (3)	0.015 (3)	0.028 (3)	0.000 (2)	0.004 (2)	0.001 (3)
C90	0.023 (3)	0.013 (3)	0.033 (3)	−0.003 (2)	0.008 (3)	−0.004 (3)
C91	0.014 (2)	0.015 (3)	0.023 (3)	0.001 (2)	0.004 (2)	−0.003 (2)
N92	0.012 (2)	0.015 (3)	0.022 (2)	−0.0002 (19)	0.0014 (19)	0.002 (2)
C93	0.014 (2)	0.017 (3)	0.020 (3)	−0.001 (2)	0.003 (2)	0.000 (2)
N94	0.016 (2)	0.013 (3)	0.026 (3)	−0.0007 (19)	0.005 (2)	0.001 (2)
C95	0.014 (2)	0.017 (3)	0.021 (3)	−0.001 (2)	0.002 (2)	0.004 (2)
N96	0.011 (2)	0.014 (3)	0.028 (3)	−0.0017 (18)	0.0019 (19)	0.005 (2)
N97	0.012 (2)	0.012 (3)	0.027 (3)	0.0009 (18)	0.0071 (19)	0.001 (2)
C98	0.019 (3)	0.013 (3)	0.035 (3)	0.002 (2)	0.012 (2)	0.000 (3)
C99	0.024 (3)	0.010 (3)	0.029 (3)	−0.002 (2)	0.011 (2)	−0.001 (2)
C100	0.014 (2)	0.015 (3)	0.019 (3)	−0.003 (2)	0.000 (2)	−0.001 (2)
C101	0.026 (3)	0.012 (3)	0.036 (4)	−0.004 (2)	0.013 (3)	−0.002 (3)
C102	0.023 (3)	0.012 (3)	0.039 (4)	−0.001 (2)	0.015 (3)	−0.005 (3)
N103	0.020 (2)	0.023 (3)	0.018 (2)	−0.003 (2)	0.000 (2)	−0.010 (2)
C104	0.026 (3)	0.022 (3)	0.021 (3)	−0.008 (3)	0.009 (2)	−0.004 (3)
C105	0.026 (3)	0.017 (3)	0.023 (3)	−0.006 (2)	0.007 (2)	−0.007 (2)
C106	0.019 (3)	0.015 (3)	0.021 (3)	−0.004 (2)	0.001 (2)	−0.003 (2)
C107	0.038 (4)	0.057 (6)	0.055 (5)	−0.032 (4)	0.029 (4)	−0.042 (5)
C108	0.035 (4)	0.050 (6)	0.057 (5)	−0.024 (4)	0.020 (4)	−0.041 (5)
N109	0.013 (2)	0.012 (2)	0.017 (2)	−0.0033 (18)	−0.0012 (17)	−0.0027 (19)
C110	0.017 (3)	0.019 (3)	0.018 (3)	−0.003 (2)	0.004 (2)	0.000 (2)
C111	0.020 (3)	0.020 (3)	0.017 (3)	−0.005 (2)	0.006 (2)	−0.004 (2)
C112	0.016 (2)	0.012 (3)	0.014 (3)	0.000 (2)	0.003 (2)	−0.001 (2)
C113	0.025 (3)	0.022 (3)	0.027 (3)	−0.011 (3)	0.012 (2)	−0.009 (3)
C114	0.026 (3)	0.019 (3)	0.025 (3)	−0.008 (3)	0.009 (2)	−0.011 (3)
C115	0.013 (2)	0.016 (3)	0.016 (3)	−0.001 (2)	−0.001 (2)	0.000 (2)
N116	0.018 (2)	0.019 (3)	0.017 (2)	−0.002 (2)	0.0023 (18)	−0.004 (2)
C117	0.016 (3)	0.014 (3)	0.017 (3)	−0.002 (2)	−0.001 (2)	0.000 (2)
N118	0.016 (2)	0.016 (3)	0.018 (2)	−0.0037 (19)	0.0026 (18)	−0.003 (2)
C119	0.013 (2)	0.013 (3)	0.015 (2)	−0.003 (2)	0.000 (2)	−0.001 (2)
N120	0.016 (2)	0.014 (2)	0.017 (2)	−0.0023 (19)	0.0033 (18)	−0.0040 (19)
N121	0.016 (2)	0.018 (3)	0.020 (2)	0.000 (2)	−0.0066 (19)	−0.003 (2)
C122	0.033 (4)	0.016 (3)	0.039 (4)	−0.006 (3)	−0.019 (3)	0.004 (3)
C123	0.031 (4)	0.021 (4)	0.042 (4)	−0.008 (3)	−0.020 (3)	0.003 (3)
C124	0.015 (3)	0.021 (3)	0.023 (3)	0.001 (2)	0.000 (2)	−0.001 (3)
C125	0.025 (3)	0.019 (3)	0.026 (3)	−0.001 (3)	−0.004 (3)	−0.002 (3)
C126	0.023 (3)	0.017 (3)	0.030 (3)	−0.008 (3)	−0.006 (3)	−0.004 (3)
N127	0.028 (3)	0.019 (3)	0.037 (3)	−0.002 (2)	0.014 (2)	0.007 (3)
C128	0.045 (5)	0.029 (5)	0.067 (6)	−0.012 (4)	−0.012 (5)	0.012 (4)
C129	0.039 (4)	0.023 (4)	0.061 (6)	−0.008 (3)	−0.017 (4)	0.014 (4)
C130	0.022 (3)	0.022 (3)	0.025 (3)	0.000 (3)	0.005 (2)	0.005 (3)
C131	0.060 (6)	0.017 (4)	0.091 (8)	−0.005 (4)	−0.043 (6)	0.005 (5)
C132	0.055 (6)	0.022 (4)	0.076 (7)	0.002 (4)	−0.027 (5)	0.010 (4)
N133	0.020 (3)	0.017 (3)	0.027 (3)	0.001 (2)	−0.009 (2)	−0.002 (2)
C134	0.029 (4)	0.014 (4)	0.078 (7)	0.004 (3)	−0.030 (4)	0.005 (4)
C135	0.032 (4)	0.022 (4)	0.072 (7)	−0.001 (3)	−0.024 (4)	0.001 (4)
C136	0.024 (3)	0.018 (3)	0.024 (3)	0.001 (3)	−0.006 (2)	0.002 (3)
C137	0.019 (3)	0.019 (3)	0.037 (4)	0.003 (3)	−0.011 (3)	0.003 (3)
C138	0.020 (3)	0.017 (3)	0.042 (4)	0.001 (3)	−0.006 (3)	0.000 (3)
C139	0.013 (3)	0.019 (3)	0.025 (3)	0.000 (2)	0.000 (2)	−0.001 (2)
N140	0.015 (2)	0.017 (3)	0.030 (3)	−0.001 (2)	−0.002 (2)	0.001 (2)
C141	0.021 (3)	0.017 (3)	0.022 (3)	−0.001 (2)	0.000 (2)	0.003 (2)
N142	0.021 (3)	0.022 (3)	0.025 (3)	0.001 (2)	0.000 (2)	0.002 (2)
C143	0.019 (3)	0.020 (3)	0.025 (3)	0.002 (2)	−0.002 (2)	−0.002 (3)
N144	0.019 (2)	0.016 (3)	0.022 (3)	0.001 (2)	−0.004 (2)	−0.001 (2)
N145	0.022 (3)	0.018 (3)	0.017 (2)	−0.004 (2)	0.003 (2)	−0.004 (2)
C146	0.018 (3)	0.017 (3)	0.019 (3)	0.002 (2)	0.003 (2)	0.002 (2)
C147	0.020 (3)	0.012 (3)	0.020 (3)	−0.002 (2)	0.000 (2)	0.000 (2)
C148	0.025 (3)	0.019 (3)	0.016 (3)	−0.003 (3)	0.001 (2)	0.001 (2)
C149	0.022 (3)	0.034 (4)	0.029 (3)	−0.011 (3)	0.009 (3)	−0.013 (3)
C150	0.026 (3)	0.036 (4)	0.027 (3)	−0.011 (3)	0.001 (3)	−0.013 (3)
N151	0.016 (2)	0.016 (3)	0.023 (3)	−0.004 (2)	0.0019 (19)	0.000 (2)
C152	0.021 (3)	0.023 (3)	0.018 (3)	−0.005 (2)	0.002 (2)	0.002 (2)
C153	0.023 (3)	0.018 (3)	0.019 (3)	−0.004 (2)	0.004 (2)	−0.001 (2)
C154	0.015 (3)	0.014 (3)	0.019 (3)	−0.003 (2)	−0.002 (2)	−0.001 (2)
C155	0.027 (3)	0.026 (4)	0.022 (3)	−0.011 (3)	0.009 (2)	−0.005 (3)
C156	0.026 (3)	0.031 (4)	0.019 (3)	−0.010 (3)	0.006 (2)	−0.011 (3)
N157	0.029 (3)	0.025 (3)	0.030 (3)	−0.008 (2)	0.015 (2)	0.002 (2)
C158	0.047 (5)	0.033 (5)	0.052 (5)	−0.026 (4)	0.027 (4)	−0.015 (4)
C159	0.054 (5)	0.034 (5)	0.046 (5)	−0.020 (4)	0.032 (4)	−0.017 (4)
C160	0.021 (3)	0.027 (4)	0.021 (3)	−0.003 (3)	0.007 (2)	0.001 (3)
C161	0.043 (4)	0.024 (4)	0.045 (4)	−0.015 (3)	0.024 (3)	−0.013 (3)
C162	0.049 (5)	0.028 (4)	0.038 (4)	−0.011 (3)	0.027 (4)	−0.004 (3)
C163	0.021 (3)	0.019 (3)	0.015 (3)	−0.005 (2)	0.001 (2)	−0.002 (2)
N164	0.019 (2)	0.018 (3)	0.018 (2)	−0.004 (2)	−0.0010 (19)	−0.001 (2)
C165	0.019 (3)	0.019 (3)	0.014 (3)	−0.001 (2)	−0.001 (2)	0.000 (2)
N166	0.021 (2)	0.020 (3)	0.020 (2)	−0.006 (2)	0.0028 (19)	−0.002 (2)
C167	0.022 (3)	0.022 (3)	0.019 (3)	−0.004 (2)	0.004 (2)	−0.002 (2)
N168	0.021 (2)	0.021 (3)	0.020 (2)	−0.008 (2)	0.002 (2)	−0.003 (2)
N169	0.016 (2)	0.013 (3)	0.018 (2)	0.0012 (19)	0.0000 (18)	0.0017 (19)
C170	0.019 (3)	0.014 (3)	0.027 (3)	−0.001 (2)	0.004 (2)	0.000 (2)
C171	0.016 (3)	0.009 (3)	0.027 (3)	−0.001 (2)	0.000 (2)	0.001 (2)
C172	0.017 (3)	0.011 (3)	0.020 (3)	0.000 (2)	0.003 (2)	−0.002 (2)
C173	0.024 (3)	0.010 (3)	0.027 (3)	0.000 (2)	−0.003 (2)	0.000 (2)
C174	0.020 (3)	0.014 (3)	0.028 (3)	−0.005 (2)	−0.006 (2)	−0.001 (2)
N175	0.017 (2)	0.013 (2)	0.018 (2)	−0.0008 (19)	−0.0008 (18)	0.0011 (19)
C176	0.027 (3)	0.010 (3)	0.021 (3)	0.001 (2)	−0.002 (2)	0.003 (2)
C177	0.025 (3)	0.015 (3)	0.024 (3)	0.003 (2)	0.001 (2)	0.000 (2)
C178	0.015 (2)	0.012 (3)	0.015 (3)	−0.001 (2)	0.003 (2)	0.000 (2)
C179	0.020 (3)	0.013 (3)	0.024 (3)	0.000 (2)	0.007 (2)	−0.002 (2)
C180	0.019 (3)	0.018 (3)	0.020 (3)	0.005 (2)	0.000 (2)	0.005 (2)
N181	0.022 (2)	0.009 (2)	0.023 (3)	0.0002 (19)	0.006 (2)	−0.001 (2)
C182	0.038 (4)	0.016 (3)	0.025 (3)	0.004 (3)	−0.005 (3)	−0.005 (3)
C183	0.033 (3)	0.014 (3)	0.023 (3)	0.006 (3)	−0.006 (3)	−0.002 (3)
C184	0.018 (3)	0.012 (3)	0.022 (3)	0.001 (2)	0.006 (2)	0.000 (2)
C185	0.020 (3)	0.015 (3)	0.019 (3)	0.002 (2)	0.004 (2)	0.001 (2)
C186	0.023 (3)	0.008 (3)	0.027 (3)	0.005 (2)	0.006 (2)	0.003 (2)
C187	0.015 (3)	0.012 (3)	0.021 (3)	0.001 (2)	0.006 (2)	0.000 (2)
N188	0.018 (2)	0.012 (2)	0.018 (2)	0.0013 (19)	0.0027 (19)	−0.001 (2)
C189	0.013 (2)	0.013 (3)	0.016 (3)	0.000 (2)	0.004 (2)	0.001 (2)
N190	0.016 (2)	0.009 (2)	0.018 (2)	0.0007 (18)	0.0020 (18)	0.0004 (19)
C191	0.017 (3)	0.013 (3)	0.014 (2)	0.003 (2)	0.005 (2)	0.002 (2)
N192	0.019 (2)	0.011 (2)	0.016 (2)	0.0018 (19)	0.0022 (18)	−0.0003 (19)
C201	0.082 (7)	0.020 (4)	0.042 (5)	0.003 (4)	0.031 (5)	0.000 (3)
C202	0.069 (6)	0.018 (4)	0.058 (5)	−0.004 (4)	0.033 (5)	−0.001 (4)
C203	0.053 (5)	0.021 (4)	0.035 (4)	−0.003 (3)	0.024 (3)	−0.003 (3)
C204	0.043 (4)	0.031 (4)	0.054 (5)	−0.009 (3)	0.025 (4)	−0.001 (4)
C205	0.040 (4)	0.031 (4)	0.041 (4)	0.006 (3)	0.023 (3)	0.002 (3)
C206	0.033 (4)	0.022 (4)	0.031 (4)	−0.001 (3)	0.010 (3)	−0.004 (3)
C207	0.045 (4)	0.020 (4)	0.048 (5)	0.015 (3)	0.010 (4)	0.001 (3)
C208	0.053 (5)	0.017 (4)	0.058 (5)	0.009 (3)	−0.001 (4)	−0.009 (4)
C209	0.042 (4)	0.017 (4)	0.043 (4)	0.000 (3)	0.006 (3)	0.001 (3)
C210	0.038 (4)	0.019 (3)	0.032 (4)	0.005 (3)	0.016 (3)	0.000 (3)
C211	0.039 (4)	0.015 (3)	0.028 (3)	0.006 (3)	0.016 (3)	0.002 (3)
C212	0.044 (4)	0.020 (3)	0.028 (3)	0.002 (3)	0.016 (3)	−0.002 (3)
C213	0.102 (10)	0.030 (5)	0.092 (9)	−0.005 (6)	0.059 (8)	0.007 (5)
C214	0.033 (4)	0.031 (4)	0.034 (4)	0.002 (3)	0.014 (3)	0.000 (3)
C215	0.038 (4)	0.026 (4)	0.040 (4)	0.001 (3)	0.012 (3)	−0.003 (3)
O216	0.047 (3)	0.022 (3)	0.047 (3)	0.007 (2)	0.019 (3)	0.001 (2)
O217	0.093 (6)	0.031 (4)	0.067 (5)	0.025 (4)	0.034 (4)	0.013 (3)
O218	0.048 (4)	0.025 (3)	0.069 (5)	−0.001 (3)	−0.002 (3)	−0.008 (3)
C219	0.049 (5)	0.022 (4)	0.040 (4)	0.001 (3)	0.018 (4)	0.003 (3)
C220	0.040 (4)	0.022 (4)	0.042 (4)	0.005 (3)	0.022 (3)	0.002 (3)
C221	0.030 (3)	0.029 (4)	0.031 (3)	0.000 (3)	0.017 (3)	0.004 (3)
C222	0.036 (4)	0.037 (4)	0.027 (3)	0.004 (3)	0.014 (3)	0.007 (3)
C223	0.039 (4)	0.038 (4)	0.024 (3)	−0.004 (3)	0.012 (3)	0.002 (3)
C224	0.039 (4)	0.024 (4)	0.025 (3)	−0.009 (3)	0.011 (3)	0.000 (3)
C225	0.056 (5)	0.024 (4)	0.029 (4)	−0.012 (3)	0.015 (3)	−0.004 (3)
C226	0.065 (5)	0.019 (4)	0.035 (4)	0.004 (3)	0.028 (4)	0.002 (3)
C227	0.049 (4)	0.015 (3)	0.043 (4)	0.005 (3)	0.032 (4)	0.006 (3)
C228	0.042 (4)	0.018 (3)	0.030 (3)	−0.001 (3)	0.021 (3)	0.005 (3)
C229	0.034 (3)	0.022 (3)	0.023 (3)	−0.003 (3)	0.016 (3)	0.005 (3)
C230	0.030 (3)	0.025 (4)	0.026 (3)	−0.001 (3)	0.012 (3)	0.002 (3)
C231	0.054 (5)	0.023 (4)	0.045 (5)	0.007 (3)	0.023 (4)	0.006 (3)
C232	0.045 (4)	0.034 (4)	0.033 (4)	−0.016 (3)	0.017 (3)	0.000 (3)
C233	0.033 (4)	0.031 (4)	0.040 (4)	0.003 (3)	0.013 (3)	0.004 (3)
O234	0.039 (3)	0.019 (3)	0.033 (3)	−0.002 (2)	0.011 (2)	−0.001 (2)
O235	0.066 (4)	0.018 (3)	0.053 (4)	−0.007 (3)	0.012 (3)	−0.001 (3)
O236	0.046 (3)	0.024 (3)	0.069 (4)	0.008 (3)	0.034 (3)	0.011 (3)
C237	0.035 (4)	0.052 (6)	0.042 (5)	−0.005 (4)	0.003 (3)	0.004 (4)
C238	0.038 (4)	0.064 (7)	0.034 (4)	−0.005 (4)	0.004 (3)	−0.002 (4)
C239	0.032 (4)	0.045 (5)	0.033 (4)	−0.002 (3)	0.010 (3)	0.004 (4)
C240	0.037 (4)	0.055 (6)	0.038 (4)	−0.004 (4)	0.017 (3)	0.004 (4)
C241	0.039 (4)	0.043 (5)	0.041 (4)	−0.010 (4)	0.017 (3)	0.001 (4)
C242	0.030 (3)	0.034 (4)	0.030 (3)	−0.005 (3)	0.013 (3)	−0.007 (3)
C243	0.042 (4)	0.044 (5)	0.043 (5)	−0.015 (4)	0.014 (4)	−0.007 (4)
C244	0.061 (6)	0.040 (5)	0.049 (5)	−0.023 (4)	0.024 (4)	−0.019 (4)
C245	0.051 (5)	0.041 (5)	0.045 (5)	0.009 (4)	0.028 (4)	0.004 (4)
C246	0.033 (4)	0.036 (4)	0.035 (4)	0.005 (3)	0.011 (3)	0.004 (3)
C247	0.027 (3)	0.027 (4)	0.031 (3)	0.002 (3)	0.009 (3)	0.003 (3)
C248	0.028 (3)	0.031 (4)	0.034 (4)	0.000 (3)	0.009 (3)	0.004 (3)
C249	0.041 (5)	0.092 (9)	0.033 (4)	−0.004 (5)	0.005 (4)	0.011 (5)
C250	0.025 (3)	0.043 (5)	0.044 (4)	0.002 (3)	0.007 (3)	−0.007 (4)
C251	0.036 (4)	0.061 (6)	0.052 (5)	0.005 (4)	0.028 (4)	0.010 (5)
O252	0.027 (3)	0.047 (4)	0.038 (3)	−0.008 (2)	0.007 (2)	0.005 (3)
O253	0.043 (4)	0.086 (6)	0.054 (4)	−0.023 (4)	−0.004 (3)	0.015 (4)
O254	0.077 (5)	0.048 (4)	0.065 (5)	0.004 (4)	0.045 (4)	−0.005 (4)
C255	0.025 (3)	0.034 (4)	0.027 (3)	0.000 (3)	0.005 (3)	−0.003 (3)
C256	0.021 (3)	0.057 (5)	0.023 (3)	−0.001 (3)	0.004 (3)	−0.005 (3)
C257	0.016 (3)	0.042 (5)	0.033 (4)	0.002 (3)	0.005 (3)	0.002 (3)
C258	0.028 (4)	0.068 (7)	0.034 (4)	0.012 (4)	0.003 (3)	0.013 (4)
C259	0.038 (4)	0.075 (7)	0.030 (4)	0.019 (5)	0.003 (3)	0.016 (4)
C260	0.043 (5)	0.056 (6)	0.051 (5)	0.016 (4)	0.016 (4)	0.029 (5)
C261	0.059 (6)	0.076 (8)	0.059 (6)	0.018 (6)	0.032 (5)	0.039 (6)
C262	0.065 (6)	0.067 (8)	0.063 (7)	0.014 (6)	0.043 (6)	0.028 (6)
C263	0.039 (4)	0.037 (5)	0.062 (6)	0.003 (4)	0.022 (4)	0.015 (4)
C264	0.027 (3)	0.027 (4)	0.051 (5)	−0.004 (3)	0.012 (3)	0.012 (3)
C265	0.027 (3)	0.031 (4)	0.044 (4)	0.002 (3)	0.008 (3)	0.016 (3)
C266	0.026 (3)	0.029 (4)	0.038 (4)	0.005 (3)	0.005 (3)	0.009 (3)
C267	0.031 (4)	0.080 (7)	0.031 (4)	−0.013 (4)	0.013 (3)	−0.012 (4)
C268	0.077 (8)	0.050 (7)	0.075 (7)	0.020 (6)	0.029 (6)	0.040 (6)
C269	0.024 (3)	0.023 (4)	0.048 (4)	−0.006 (3)	−0.001 (3)	0.000 (3)
O270	0.024 (2)	0.038 (3)	0.033 (3)	−0.004 (2)	0.001 (2)	0.004 (2)
O271	0.037 (3)	0.061 (4)	0.027 (3)	−0.004 (3)	0.007 (2)	−0.002 (3)
O272	0.041 (4)	0.061 (5)	0.080 (5)	0.014 (3)	0.031 (4)	0.013 (4)
C273	0.053 (6)	0.095 (10)	0.057 (6)	0.010 (6)	0.029 (5)	0.007 (6)
C274	0.078 (8)	0.077 (9)	0.047 (6)	0.023 (7)	0.031 (5)	0.011 (6)
C275	0.061 (6)	0.070 (8)	0.043 (5)	0.019 (6)	0.012 (5)	0.011 (5)
C276	0.073 (8)	0.084 (10)	0.051 (6)	0.022 (7)	−0.002 (6)	0.010 (6)
C277	0.051 (6)	0.082 (10)	0.078 (9)	0.002 (6)	−0.001 (6)	−0.012 (7)
C278	0.060 (7)	0.057 (7)	0.080 (8)	−0.012 (6)	0.012 (6)	0.004 (6)
C279	0.057 (7)	0.096 (12)	0.105 (12)	−0.019 (8)	0.022 (7)	0.006 (10)
C280	0.072 (9)	0.120 (15)	0.096 (11)	−0.013 (9)	0.049 (8)	0.020 (10)
C281	0.072 (8)	0.099 (12)	0.068 (8)	0.004 (8)	0.030 (6)	0.030 (8)
C282	0.046 (5)	0.068 (7)	0.050 (5)	−0.001 (5)	0.012 (4)	0.018 (5)
C283	0.045 (5)	0.060 (7)	0.055 (6)	0.002 (5)	0.013 (4)	0.018 (5)
C284	0.045 (5)	0.081 (9)	0.058 (6)	0.013 (5)	0.019 (5)	0.021 (6)
C285	0.100 (11)	0.095 (12)	0.061 (8)	0.010 (9)	0.037 (7)	0.021 (8)
C286	0.078 (9)	0.068 (9)	0.096 (11)	−0.016 (7)	0.011 (8)	0.001 (8)
C287	0.055 (6)	0.077 (9)	0.057 (6)	0.006 (6)	0.017 (5)	0.006 (6)
O288	0.041 (4)	0.089 (6)	0.058 (4)	0.010 (4)	0.019 (3)	0.018 (4)
O289	0.065 (6)	0.118 (9)	0.081 (6)	0.003 (6)	0.043 (5)	0.012 (6)
O290	0.108 (9)	0.124 (11)	0.069 (6)	−0.006 (8)	0.048 (6)	0.010 (6)
C90A	0.079 (9)	0.118 (14)	0.048 (6)	−0.054 (9)	−0.001 (6)	−0.006 (7)
C91A	0.032 (5)	0.20 (2)	0.033 (5)	−0.006 (8)	0.009 (4)	0.011 (8)
C92A	0.072 (8)	0.127 (14)	0.039 (6)	0.043 (9)	0.025 (5)	0.021 (7)
C93A	0.065 (8)	0.178 (19)	0.040 (6)	0.062 (10)	0.029 (5)	0.027 (8)
C94A	0.037 (5)	0.126 (13)	0.033 (5)	0.008 (6)	0.007 (4)	0.011 (6)
C95A	0.068 (8)	0.149 (17)	0.044 (6)	−0.043 (10)	−0.003 (6)	0.009 (8)
C90B	0.076 (7)	0.058 (7)	0.033 (4)	0.008 (5)	0.029 (4)	−0.007 (4)
C91B	0.034 (4)	0.054 (5)	0.025 (3)	−0.008 (4)	0.008 (3)	−0.003 (3)
C92B	0.054 (6)	0.074 (8)	0.060 (6)	0.010 (5)	0.025 (5)	0.041 (6)
C93B	0.035 (5)	0.121 (12)	0.046 (5)	0.002 (6)	0.011 (4)	0.035 (7)
C94B	0.087 (9)	0.135 (15)	0.041 (5)	−0.071 (10)	0.023 (6)	−0.012 (7)
C95B	0.147 (14)	0.035 (6)	0.053 (6)	−0.020 (7)	0.052 (8)	−0.014 (5)
C90C	0.061 (7)	0.085 (10)	0.105 (11)	0.012 (7)	0.040 (7)	0.024 (9)
C91C	0.074 (8)	0.077 (10)	0.108 (12)	0.025 (8)	0.038 (8)	0.028 (9)
C92C	0.066 (8)	0.113 (14)	0.062 (8)	−0.001 (8)	0.010 (6)	0.010 (8)
C93C	0.115 (13)	0.053 (8)	0.079 (9)	0.001 (8)	0.012 (9)	0.000 (7)
C94C	0.131 (15)	0.065 (9)	0.073 (9)	0.023 (9)	0.013 (9)	−0.014 (7)
C95C	0.046 (6)	0.078 (9)	0.081 (9)	0.005 (6)	0.004 (6)	−0.018 (7)
C90D	0.044 (5)	0.056 (6)	0.034 (4)	−0.010 (4)	0.006 (3)	0.008 (4)
C91D	0.057 (6)	0.043 (6)	0.049 (5)	0.009 (4)	0.015 (4)	0.010 (4)
C92D	0.058 (5)	0.030 (4)	0.044 (5)	0.000 (4)	0.012 (4)	0.000 (4)
C93D	0.053 (5)	0.043 (5)	0.028 (4)	0.007 (4)	0.006 (3)	0.007 (4)
C94D	0.052 (5)	0.039 (5)	0.039 (4)	0.004 (4)	0.013 (4)	0.003 (4)
C95D	0.047 (5)	0.050 (6)	0.040 (4)	−0.008 (4)	0.014 (4)	−0.008 (4)
C90E	0.053 (5)	0.031 (5)	0.040 (4)	0.002 (4)	0.001 (4)	0.011 (4)
C91E	0.067 (6)	0.052 (6)	0.033 (4)	−0.016 (5)	0.011 (4)	−0.001 (4)
C92E	0.057 (5)	0.041 (5)	0.052 (5)	−0.010 (4)	0.025 (4)	−0.013 (4)
C93E	0.039 (4)	0.027 (4)	0.067 (6)	0.003 (3)	0.024 (4)	0.007 (4)
C94E	0.027 (3)	0.036 (4)	0.033 (4)	−0.004 (3)	0.004 (3)	0.002 (3)
C95E	0.033 (4)	0.024 (4)	0.041 (4)	0.000 (3)	0.007 (3)	−0.004 (3)
C90F	0.058 (6)	0.086 (10)	0.055 (6)	0.012 (6)	0.014 (5)	0.004 (6)
C91F	0.063 (8)	0.088 (11)	0.082 (9)	0.009 (7)	0.003 (7)	0.018 (8)
C92F	0.058 (7)	0.088 (11)	0.071 (8)	0.007 (7)	−0.002 (6)	−0.003 (8)
C93F	0.069 (8)	0.117 (14)	0.054 (7)	0.015 (9)	0.000 (6)	−0.002 (8)
C94F	0.110 (12)	0.083 (11)	0.061 (8)	0.026 (9)	0.011 (8)	0.012 (7)
C95F	0.093 (11)	0.104 (13)	0.058 (8)	0.026 (10)	0.016 (7)	0.007 (8)
C90G	0.141 (19)	0.14 (2)	0.106 (15)	−0.008 (16)	0.007 (14)	−0.028 (14)
C91G	0.095 (12)	0.144 (19)	0.108 (14)	−0.040 (13)	0.011 (11)	−0.004 (13)
C92G	0.111 (15)	0.19 (2)	0.115 (16)	−0.040 (16)	0.001 (13)	0.026 (17)
C93G	0.17 (2)	0.25 (3)	0.103 (16)	−0.03 (2)	0.016 (16)	0.02 (2)
C94G	0.22 (3)	0.23 (3)	0.084 (15)	−0.01 (3)	−0.023 (17)	0.017 (19)
C95G	0.24 (3)	0.21 (3)	0.14 (2)	−0.03 (3)	0.09 (2)	0.00 (2)
C90H	0.13 (3)	0.16 (3)	0.17 (3)	−0.03 (2)	0.03 (2)	0.05 (3)
C91H	0.09 (2)	0.23 (4)	0.15 (3)	0.00 (3)	0.00 (2)	−0.03 (3)
C92H	0.14 (3)	0.17 (3)	0.16 (3)	0.10 (2)	0.06 (2)	0.06 (2)
C93H	0.18 (3)	0.086 (19)	0.13 (2)	0.00 (2)	−0.01 (2)	0.005 (19)
C94H	0.20 (4)	0.18 (3)	0.070 (18)	−0.01 (3)	0.00 (2)	0.00 (2)
C95H	0.17 (3)	0.18 (3)	0.13 (3)	−0.04 (3)	0.03 (2)	0.03 (3)
C90I	0.18 (2)	0.12 (2)	0.17 (2)	−0.024 (18)	0.04 (2)	−0.020 (19)
C91I	0.20 (3)	0.20 (3)	0.19 (3)	−0.04 (3)	0.01 (3)	−0.06 (2)
C92I	0.080 (13)	0.26 (3)	0.17 (2)	0.00 (2)	−0.011 (15)	0.01 (2)
C93I	0.086 (14)	0.13 (2)	0.33 (3)	0.022 (14)	0.02 (2)	0.12 (2)
C94I	0.22 (3)	0.17 (3)	0.23 (3)	0.06 (2)	0.12 (2)	0.04 (2)
C95I	0.21 (3)	0.22 (3)	0.15 (2)	0.09 (2)	0.07 (2)	0.03 (2)
C90K	0.043 (19)	0.14 (4)	0.10 (3)	0.02 (2)	0.00 (2)	−0.03 (3)
C91K	0.06 (2)	0.17 (4)	0.05 (2)	0.02 (2)	0.017 (17)	−0.04 (2)
C92K	0.028 (13)	0.10 (3)	0.042 (17)	−0.011 (15)	0.012 (11)	−0.002 (17)
C93K	0.06 (2)	0.11 (3)	0.09 (3)	−0.02 (2)	0.019 (19)	0.02 (2)
C94K	0.07 (2)	0.07 (2)	0.09 (3)	−0.015 (19)	0.030 (19)	−0.02 (2)
C95K	0.018 (11)	0.09 (2)	0.033 (13)	−0.021 (12)	0.016 (10)	−0.040 (14)
C90L	0.09 (2)	0.14 (3)	0.058 (16)	0.04 (2)	0.016 (15)	0.017 (19)
C91L	0.075 (19)	0.12 (3)	0.09 (2)	0.05 (2)	0.025 (16)	0.03 (2)
C92L	0.08 (2)	0.16 (3)	0.11 (2)	0.02 (2)	0.059 (18)	0.01 (2)
C93L	0.11 (2)	0.10 (3)	0.10 (2)	0.00 (2)	0.057 (19)	0.00 (2)
C94L	0.077 (17)	0.11 (2)	0.045 (13)	0.021 (18)	0.016 (12)	0.002 (15)
C95L	0.075 (17)	0.15 (3)	0.037 (12)	0.035 (19)	0.024 (11)	0.013 (15)
C90M	0.106 (14)	0.133 (19)	0.128 (17)	−0.007 (14)	−0.001 (13)	0.019 (15)
C91M	0.124 (18)	0.14 (2)	0.20 (2)	−0.027 (16)	−0.054 (17)	0.053 (19)
C92M	0.100 (16)	0.22 (3)	0.16 (2)	−0.055 (18)	0.002 (16)	0.03 (2)
C93M	0.086 (13)	0.20 (3)	0.17 (2)	−0.017 (16)	0.009 (15)	0.03 (2)
C94M	0.16 (2)	0.17 (3)	0.17 (2)	0.00 (2)	0.008 (19)	0.04 (2)
C95M	0.123 (18)	0.15 (2)	0.18 (2)	0.004 (17)	0.042 (17)	0.031 (19)
C90J	0.15 (3)	0.12 (2)	0.053 (13)	−0.07 (2)	0.008 (15)	0.023 (14)
C91J	0.096 (17)	0.11 (2)	0.037 (9)	−0.004 (15)	−0.002 (10)	−0.006 (11)
C92J	0.067 (12)	0.13 (2)	0.057 (11)	−0.027 (13)	0.034 (10)	0.004 (13)
C93J	0.051 (11)	0.12 (2)	0.089 (16)	−0.023 (13)	0.018 (11)	−0.008 (16)
C94J	0.071 (14)	0.16 (3)	0.065 (13)	−0.035 (16)	0.031 (11)	−0.039 (16)
C95J	0.062 (13)	0.17 (3)	0.049 (11)	−0.041 (15)	0.026 (9)	0.010 (14)

Geometric parameters (Å, º)

N1—C6	1.323 (9)	C213—H21B	0.9800
N1—C2	1.347 (9)	C213—H21C	0.9800
N1—Zn1	2.060 (6)	C214—H21D	0.9800
I1—Zn1	2.5509 (10)	C214—H21E	0.9800
Zn1—N181^i	2.094 (5)	C214—H21F	0.9800
Zn1—I2	2.5422 (10)	C215—H21G	0.9800
C2—C3	1.379 (10)	C215—H21H	0.9800
C2—H2	0.9500	C215—H21I	0.9800
Zn2—N133^ii	2.073 (5)	C219—O235	1.196 (11)
Zn2—N7	2.092 (5)	C219—O234	1.366 (10)
Zn2—I4	2.5368 (12)	C219—C220	1.533 (12)
Zn2—I3	2.5463 (12)	C220—C221	1.520 (11)
C3—C4	1.393 (9)	C220—C231	1.528 (11)
C3—H3	0.9500	C220—H220	1.0000
Zn3—N25	2.070 (5)	C221—C222	1.515 (11)
Zn3—N13	2.076 (5)	C221—C230	1.526 (10)
Zn3—I5	2.5218 (9)	C221—H221	1.0000
Zn3—I6	2.5628 (10)	C222—C223	1.533 (12)
C4—C5	1.399 (9)	C222—H22A	0.9900
C4—C19	1.480 (9)	C222—H22B	0.9900
Zn4—N31	2.059 (5)	C223—C224	1.560 (11)
Zn4—N49	2.069 (6)	C223—H22C	0.9900
Zn4—I7	2.5409 (10)	C223—H22D	0.9900
Zn4—I8	2.5577 (10)	C224—C225	1.491 (12)
C5—C6	1.384 (10)	C224—C229	1.531 (10)
C5—H5	0.9500	C224—C232	1.556 (10)
Zn5—N37	2.066 (5)	C225—C226	1.324 (13)
Zn5—N109^iii	2.079 (5)	C225—H225	0.9500
Zn5—I10	2.5402 (10)	C226—C227	1.458 (13)
Zn5—I9	2.5455 (10)	C226—H226	0.9500
C6—H6	0.9500	C227—O236	1.231 (11)
Zn6—N55	2.064 (5)	C227—C228	1.497 (10)
Zn6—N73	2.067 (5)	C228—C229	1.335 (11)
Zn6—I12	2.5054 (10)	C228—C233	1.516 (11)
Zn6—I11	2.5621 (11)	C229—C230	1.495 (10)
N7—C8	1.329 (10)	C230—O234	1.450 (9)
N7—C12	1.338 (9)	C230—H230	1.0000
Zn7—N145	2.070 (6)	C231—H23A	0.9800
Zn7—N79	2.072 (5)	C231—H23B	0.9800
Zn7—I13	2.5237 (10)	C231—H23C	0.9800
Zn7—I14	2.5506 (10)	C232—H23D	0.9800
C8—C9	1.387 (10)	C232—H23E	0.9800
C8—H8	0.9500	C232—H23F	0.9800
Zn8—N97	2.056 (5)	C233—H23G	0.9800
Zn8—N85	2.069 (6)	C233—H23H	0.9800
Zn8—I16	2.5503 (10)	C233—H23I	0.9800
Zn8—I15	2.5589 (10)	C237—O253	1.180 (12)
C9—C10	1.384 (9)	C237—O252	1.354 (11)
C9—H9	0.9500	C237—C238	1.533 (14)
Zn9—N121	2.064 (5)	C238—C239	1.516 (12)
Zn9—N103	2.070 (5)	C238—C249	1.533 (13)
Zn9—I18	2.5322 (10)	C238—H238	1.0000
Zn9—I17	2.5577 (10)	C239—C240	1.517 (11)
C10—C11	1.393 (10)	C239—C248	1.527 (11)
C10—C21	1.483 (8)	C239—H239	1.0000
Zn10—N151	2.064 (5)	C240—C241	1.536 (13)
Zn10—N169	2.076 (5)	C240—H24A	0.9900
Zn10—I20	2.4986 (10)	C240—H24B	0.9900
Zn10—I19	2.5684 (10)	C241—C242	1.555 (11)
C11—C12	1.385 (9)	C241—H24C	0.9900
C11—H11	0.9500	C241—H24D	0.9900
Zn11—N157	2.066 (6)	C242—C243	1.497 (12)
Zn11—N127^iv	2.078 (6)	C242—C247	1.531 (10)
Zn11—I22	2.5385 (12)	C242—C250	1.560 (12)
Zn11—I21	2.5498 (12)	C243—C244	1.302 (14)
C12—H12	0.9500	C243—H243	0.9500
Zn12—N175	2.056 (5)	C244—C245	1.480 (14)
Zn12—N61^v	2.068 (6)	C244—H244	0.9500
Zn12—I23	2.5264 (10)	C245—O254	1.227 (12)
Zn12—I24	2.5525 (10)	C245—C246	1.469 (13)
N13—C14	1.329 (10)	C246—C247	1.341 (11)
N13—C18	1.338 (8)	C246—C251	1.522 (12)
C14—C15	1.374 (10)	C247—C248	1.509 (11)
C14—H14	0.9500	C248—O252	1.452 (9)
C15—C16	1.395 (9)	C248—H248	1.0000
C15—H15	0.9500	C249—H24E	0.9800
C16—C17	1.382 (9)	C249—H24F	0.9800
C16—C23	1.480 (8)	C249—H24G	0.9800
C17—C18	1.394 (9)	C250—H25A	0.9800
C17—H17	0.9500	C250—H25B	0.9800
C18—H18	0.9500	C250—H25C	0.9800
C19—N24	1.334 (8)	C251—H25D	0.9800
C19—N20	1.340 (8)	C251—H25E	0.9800
N20—C21	1.336 (8)	C251—H25F	0.9800
C21—N22	1.341 (8)	C255—O271	1.187 (10)
N22—C23	1.352 (8)	C255—O270	1.375 (10)
C23—N24	1.327 (8)	C255—C256	1.526 (9)
N25—C30	1.330 (9)	C256—C267	1.508 (14)
N25—C26	1.341 (8)	C256—C257	1.522 (11)
C26—C27	1.381 (9)	C256—H256	1.0000
C26—H26	0.9500	C257—C266	1.527 (11)
C27—C28	1.377 (9)	C257—C258	1.537 (10)
C27—H27	0.9500	C257—H257	1.0000
C28—C29	1.377 (9)	C258—C259	1.523 (13)
C28—C43	1.491 (8)	C258—H25G	0.9900
C29—C30	1.398 (9)	C258—H25H	0.9900
C29—H29	0.9500	C259—C260	1.564 (15)
C30—H30	0.9500	C259—H25I	0.9900
N31—C36	1.338 (9)	C259—H25J	0.9900
N31—C32	1.341 (9)	C260—C261	1.484 (15)
C32—C33	1.384 (10)	C260—C265	1.523 (12)
C32—H32	0.9500	C260—C268	1.547 (16)
C33—C34	1.393 (9)	C261—C262	1.339 (16)
C33—H33	0.9500	C261—H261	0.9500
C34—C35	1.401 (9)	C262—C263	1.459 (15)
C34—C45	1.475 (8)	C262—H262	0.9500
C35—C36	1.375 (10)	C263—O272	1.227 (12)
C35—H35	0.9500	C263—C264	1.475 (14)
C36—H36	0.9500	C264—C265	1.338 (12)
N37—C42	1.332 (9)	C264—C269	1.515 (11)
N37—C38	1.353 (8)	C265—C266	1.515 (12)
C38—C39	1.382 (9)	C266—O270	1.448 (9)
C38—H38	0.9500	C266—H266	1.0000
C39—C40	1.382 (9)	C267—H26A	0.9800
C39—H39	0.9500	C267—H26B	0.9800
C40—C41	1.388 (9)	C267—H26C	0.9800
C40—C47	1.486 (8)	C268—H26D	0.9800
C41—C42	1.378 (9)	C268—H26E	0.9800
C41—H41	0.9500	C268—H26F	0.9800
C42—H42	0.9500	C269—H26G	0.9800
C43—N48	1.338 (8)	C269—H26H	0.9800
C43—N44	1.339 (8)	C269—H26I	0.9800
N44—C45	1.336 (8)	C273—O289	1.225 (17)
C45—N46	1.336 (8)	C273—O288	1.351 (16)
N46—C47	1.337 (8)	C273—C274	1.484 (18)
C47—N48	1.321 (8)	C274—C285	1.51 (2)
N49—C54	1.331 (10)	C274—C275	1.521 (18)
N49—C50	1.344 (10)	C274—H274	1.0000
C50—C51	1.372 (10)	C275—C276	1.504 (19)
C50—H50	0.9500	C275—C284	1.528 (15)
C51—C52	1.380 (10)	C275—H275	1.0000
C51—H51	0.9500	C276—C277	1.57 (2)
C52—C53	1.392 (10)	C276—H27A	0.9900
C52—C67	1.476 (9)	C276—H27B	0.9900
C53—C54	1.377 (10)	C277—C278	1.55 (2)
C53—H53	0.9500	C277—H27C	0.9900
C54—H54	0.9500	C277—H27D	0.9900
N55—C56	1.333 (9)	C278—C279	1.47 (2)
N55—C60	1.355 (9)	C278—C286	1.54 (2)
C56—C57	1.368 (9)	C278—C283	1.548 (16)
C56—H56	0.9500	C279—C280	1.33 (2)
C57—C58	1.393 (9)	C279—H279	0.9500
C57—H57	0.9500	C280—C281	1.45 (2)
C58—C59	1.393 (9)	C280—H280	0.9500
C58—C69	1.489 (8)	C281—O290	1.21 (2)
C59—C60	1.377 (9)	C281—C282	1.499 (17)
C59—H59	0.9500	C282—C283	1.340 (18)
C60—H60	0.9500	C282—C287	1.515 (16)
N61—C62	1.328 (10)	C283—C284	1.507 (16)
N61—C66	1.339 (8)	C284—O288	1.456 (14)
N61—Zn12^vi	2.068 (6)	C284—H284	1.0000
C62—C63	1.386 (10)	C285—H28A	0.9800
C62—H62	0.9500	C285—H28B	0.9800
C63—C64	1.391 (9)	C285—H28C	0.9800
C63—H63	0.9500	C286—H28D	0.9800
C64—C65	1.391 (9)	C286—H28E	0.9800
C64—C71	1.469 (9)	C286—H28F	0.9800
C65—C66	1.380 (9)	C287—H28G	0.9800
C65—H65	0.9500	C287—H28H	0.9800
C66—H66	0.9500	C287—H28I	0.9800
C67—N68	1.333 (8)	C90A—C91A	1.48 (2)
C67—N72	1.334 (9)	C90A—C95A	1.51 (2)
N68—C69	1.336 (8)	C90A—H90A	0.9900
C69—N70	1.336 (8)	C90A—H90B	0.9900
N70—C71	1.347 (8)	C91A—C92A	1.54 (3)
C71—N72	1.327 (9)	C91A—H91A	0.9900
N73—C78	1.343 (9)	C91A—H91B	0.9900
N73—C74	1.345 (8)	C92A—C93A	1.536 (15)
C74—C75	1.382 (9)	C92A—H92A	0.9900
C74—H74	0.9500	C92A—H92B	0.9900
C75—C76	1.397 (10)	C93A—C94A	1.52 (2)
C75—H75	0.9500	C93A—H93A	0.9900
C76—C77	1.384 (9)	C93A—H93B	0.9900
C76—C91	1.481 (8)	C94A—C95A	1.52 (2)
C77—C78	1.379 (9)	C94A—H94A	0.9900
C77—H77	0.9500	C94A—H94B	0.9900
C78—H78	0.9500	C95A—H95A	0.9900
N79—C84	1.338 (9)	C95A—H95B	0.9900
N79—C80	1.344 (9)	C90B—C91B	1.511 (15)
C80—C81	1.383 (9)	C90B—C95B	1.534 (18)
C80—H80	0.9500	C90B—H90C	0.9900
C81—C82	1.397 (10)	C90B—H90D	0.9900
C81—H81	0.9500	C91B—C92B	1.488 (14)
C82—C83	1.383 (9)	C91B—H91C	0.9900
C82—C93	1.482 (8)	C91B—H91D	0.9900
C83—C84	1.400 (9)	C92B—C93B	1.498 (15)
C83—H83	0.9500	C92B—H92C	0.9900
C84—H84	0.9500	C92B—H92D	0.9900
N85—C86	1.336 (10)	C93B—C94B	1.53 (2)
N85—C90	1.341 (9)	C93B—H93C	0.9900
C86—C87	1.376 (11)	C93B—H93D	0.9900
C86—H86	0.9500	C94B—C95B	1.51 (2)
C87—C88	1.385 (9)	C94B—H94C	0.9900
C87—H87	0.9500	C94B—H94D	0.9900
C88—C89	1.389 (9)	C95B—H95C	0.9900
C88—C95	1.481 (9)	C95B—H95D	0.9900
C89—C90	1.386 (10)	C90C—C95C	1.477 (19)
C89—H89	0.9500	C90C—C91C	1.55 (2)
C91—N96	1.333 (9)	C90C—H90E	0.9900
C91—N92	1.334 (8)	C90C—H90F	0.9900
N92—C93	1.343 (8)	C91C—C92C	1.58 (2)
C93—N94	1.332 (9)	C91C—H91E	0.9900
N94—C95	1.341 (8)	C91C—H91F	0.9900
C95—N96	1.341 (8)	C92C—C93C	1.47 (2)
N97—C102	1.340 (9)	C92C—H92E	0.9900
N97—C98	1.342 (9)	C92C—H92F	0.9900
C98—C99	1.383 (9)	C93C—C94C	1.54 (3)
C98—H98	0.9500	C93C—H93E	0.9900
C99—C100	1.383 (9)	C93C—H93F	0.9900
C99—H99	0.9500	C94C—C95C	1.53 (2)
C100—C101	1.384 (9)	C94C—H94E	0.9900
C100—C115	1.479 (9)	C94C—H94F	0.9900
C101—C102	1.373 (10)	C95C—H95E	0.9900
C101—H101	0.9500	C95C—H95F	0.9900
C102—H102	0.9500	C90D—C91D	1.527 (15)
N103—C108	1.333 (11)	C90D—C95D	1.531 (15)
N103—C104	1.338 (9)	C90D—H90G	0.9900
C104—C105	1.380 (10)	C90D—H90H	0.9900
C104—H104	0.9500	C91D—C92D	1.524 (14)
C105—C106	1.386 (10)	C91D—H91G	0.9900
C105—H105	0.9500	C91D—H91H	0.9900
C106—C107	1.388 (10)	C92D—C93D	1.525 (13)
C106—C117	1.490 (9)	C92D—H92G	0.9900
C107—C108	1.370 (12)	C92D—H92H	0.9900
C107—H107	0.9500	C93D—C94D	1.521 (13)
C108—H108	0.9500	C93D—H93G	0.9900
N109—C114	1.341 (9)	C93D—H93H	0.9900
N109—C110	1.347 (9)	C94D—C95D	1.525 (13)
N109—Zn5^vii	2.080 (5)	C94D—H94G	0.9900
C110—C111	1.394 (9)	C94D—H94H	0.9900
C110—H110	0.9500	C95D—H95G	0.9900
C111—C112	1.390 (9)	C95D—H95H	0.9900
C111—H111	0.9500	C90E—C91E	1.509 (15)
C112—C113	1.397 (9)	C90E—C95E	1.522 (13)
C112—C119	1.481 (8)	C90E—H90I	0.9900
C113—C114	1.387 (9)	C90E—H90J	0.9900
C113—H113	0.9500	C91E—C92E	1.524 (16)
C114—H114	0.9500	C91E—H91I	0.9900
C115—N116	1.322 (9)	C91E—H91J	0.9900
C115—N120	1.344 (8)	C92E—C93E	1.515 (14)
N116—C117	1.323 (9)	C92E—H92I	0.9900
C117—N118	1.343 (8)	C92E—H92J	0.9900
N118—C119	1.331 (8)	C93E—C94E	1.514 (13)
C119—N120	1.339 (8)	C93E—H93I	0.9900
N121—C126	1.323 (10)	C93E—H93J	0.9900
N121—C122	1.345 (9)	C94E—C95E	1.522 (11)
C122—C123	1.379 (10)	C94E—H94I	0.9900
C122—H122	0.9500	C94E—H94J	0.9900
C123—C124	1.385 (11)	C95E—H95I	0.9900
C123—H123	0.9500	C95E—H95J	0.9900
C124—C125	1.375 (9)	C90F—C95F	1.54 (2)
C124—C139	1.486 (9)	C90F—C91F	1.56 (2)
C125—C126	1.395 (10)	C90F—H90K	0.9900
C125—H125	0.9500	C90F—H90L	0.9900
C126—H126	0.9500	C91F—C92F	1.50 (2)
N127—C128	1.319 (12)	C91F—H91K	0.9900
N127—C132	1.321 (12)	C91F—H91L	0.9900
N127—Zn11^viii	2.078 (6)	C92F—C93F	1.51 (2)
C128—C129	1.383 (13)	C92F—H92K	0.9900
C128—H128	0.9500	C92F—H92L	0.9900
C129—C130	1.360 (11)	C93F—C94F	1.55 (3)
C129—H129	0.9500	C93F—H93K	0.9900
C130—C131	1.354 (11)	C93F—H93L	0.9900
C130—C141	1.504 (10)	C94F—C95F	1.54 (2)
C131—C132	1.379 (13)	C94F—H94K	0.9900
C131—H131	0.9500	C94F—H94L	0.9900
C132—H132	0.9500	C95F—H95K	0.9900
N133—C138	1.318 (9)	C95F—H95L	0.9900
N133—C134	1.332 (10)	C90G—C95G	1.46 (2)
N133—Zn2^ix	2.073 (5)	C90G—C91G	1.56 (2)
C134—C135	1.388 (11)	C90G—H90M	0.9900
C134—H134	0.9500	C90G—H90N	0.9900
C135—C136	1.368 (10)	C91G—C92G	1.53 (2)
C135—H135	0.9500	C91G—H91M	0.9900
C136—C137	1.386 (11)	C91G—H91N	0.9900
C136—C143	1.483 (9)	C92G—C93G	1.48 (2)
C137—C138	1.390 (10)	C92G—H92M	0.9900
C137—H137	0.9500	C92G—H92N	0.9900
C138—H138	0.9500	C93G—C94G	1.54 (2)
C139—N144	1.335 (9)	C93G—H93M	0.9900
C139—N140	1.346 (9)	C93G—H93N	0.9900
N140—C141	1.348 (9)	C94G—C95G	1.55 (2)
C141—N142	1.326 (9)	C94G—H94M	0.9900
N142—C143	1.325 (10)	C94G—H94N	0.9900
C143—N144	1.342 (9)	C95G—H95M	0.9900
N145—C150	1.339 (10)	C95G—H95N	0.9900
N145—C146	1.343 (8)	C90H—C91H	1.47 (2)
C146—C147	1.373 (9)	C90H—C95H	1.51 (2)
C146—H146	0.9500	C90H—H90O	0.9900
C147—C148	1.380 (10)	C90H—H90P	0.9900
C147—H147	0.9500	C91H—C92H	1.47 (2)
C148—C149	1.391 (9)	C91H—H91O	0.9900
C148—C163	1.482 (9)	C91H—H91P	0.9900
C149—C150	1.382 (11)	C92H—C93H	1.48 (2)
C149—H149	0.9500	C92H—H92O	0.9900
C150—H150	0.9500	C92H—H92P	0.9900
N151—C152	1.339 (9)	C93H—C94H	1.49 (2)
N151—C156	1.343 (9)	C93H—H93O	0.9900
C152—C153	1.391 (9)	C93H—H93P	0.9900
C152—H152	0.9500	C94H—C95H	1.48 (3)
C153—C154	1.381 (9)	C94H—H94O	0.9900
C153—H153	0.9500	C94H—H94P	0.9900
C154—C155	1.384 (9)	C95H—H95O	0.9900
C154—C165	1.489 (9)	C95H—H95P	0.9900
C155—C156	1.389 (10)	C90I—C95I	1.49 (2)
C155—H155	0.9500	C90I—C91I	1.51 (2)
C156—H156	0.9500	C90I—H90Q	0.9900
N157—C158	1.328 (11)	C90I—H90R	0.9900
N157—C162	1.339 (10)	C91I—C92I	1.54 (2)
C158—C159	1.392 (12)	C91I—H91Q	0.9900
C158—H158	0.9500	C91I—H91R	0.9900
C159—C160	1.380 (11)	C92I—C93I	1.58 (2)
C159—H159	0.9500	C92I—H92Q	0.9900
C160—C161	1.389 (11)	C92I—H92R	0.9900
C160—C167	1.485 (9)	C93I—C94I	1.53 (2)
C161—C162	1.368 (11)	C93I—H93Q	0.9900
C161—H161	0.9500	C93I—H93R	0.9900
C162—H162	0.9500	C94I—C95I	1.49 (2)
C163—N168	1.330 (9)	C94I—H94Q	0.9900
C163—N164	1.342 (9)	C94I—H94R	0.9900
N164—C165	1.335 (9)	C95I—H95Q	0.9900
C165—N166	1.328 (9)	C95I—H95R	0.9900
N166—C167	1.339 (9)	C90K—C95K	1.52 (3)
C167—N168	1.323 (9)	C90K—C91K	1.53 (3)
N169—C170	1.335 (8)	C90K—H90S	0.9900
N169—C174	1.336 (9)	C90K—H90T	0.9900
C170—C171	1.382 (9)	C91K—C92K	1.53 (2)
C170—H170	0.9500	C91K—H91S	0.9900
C171—C172	1.386 (9)	C91K—H91T	0.9900
C171—H171	0.9500	C92K—C93K	1.53 (3)
C172—C173	1.390 (9)	C92K—H92S	0.9900
C172—C187	1.478 (8)	C92K—H92T	0.9900
C173—C174	1.390 (9)	C93K—C94K	1.54 (3)
C173—H173	0.9500	C93K—H93S	0.9900
C174—H174	0.9500	C93K—H93T	0.9900
N175—C180	1.341 (9)	C94K—C95K	1.49 (3)
N175—C176	1.348 (8)	C94K—H94S	0.9900
C176—C177	1.389 (9)	C94K—H94T	0.9900
C176—H176	0.9500	C95K—H95S	0.9900
C177—C178	1.385 (9)	C95K—H95T	0.9900
C177—H177	0.9500	C90L—C95L	1.50 (2)
C178—C179	1.398 (9)	C90L—C91L	1.51 (2)
C178—C189	1.486 (8)	C90L—H90U	0.9900
C179—C180	1.382 (9)	C90L—H90V	0.9900
C179—H179	0.9500	C91L—C92L	1.51 (3)
C180—H180	0.9500	C91L—H91U	0.9900
N181—C186	1.331 (9)	C91L—H91V	0.9900
N181—C182	1.334 (9)	C92L—C93L	1.55 (2)
N181—Zn1^x	2.094 (5)	C92L—H92U	0.9900
C182—C183	1.379 (10)	C92L—H92V	0.9900
C182—H182	0.9500	C93L—C94L	1.51 (2)
C183—C184	1.396 (9)	C93L—H93U	0.9900
C183—H183	0.9500	C93L—H93V	0.9900
C184—C185	1.381 (9)	C94L—C95L	1.51 (2)
C184—C191	1.482 (9)	C94L—H94U	0.9900
C185—C186	1.392 (9)	C94L—H94V	0.9900
C185—H185	0.9500	C95L—H95U	0.9900
C186—H186	0.9500	C95L—H95V	0.9900
C187—N192	1.336 (8)	C90M—C91M	1.53 (2)
C187—N188	1.337 (8)	C90M—C95M	1.54 (2)
N188—C189	1.339 (8)	C90M—H90W	0.9900
C189—N190	1.336 (8)	C90M—H90X	0.9900
N190—C191	1.339 (8)	C91M—C92M	1.53 (2)
C191—N192	1.337 (8)	C91M—H91W	0.9900
C201—O217	1.189 (13)	C91M—H91X	0.9900
C201—O216	1.375 (11)	C92M—C93M	1.57 (2)
C201—C202	1.514 (16)	C92M—H92W	0.9900
C202—C213	1.524 (14)	C92M—H92X	0.9900
C202—C203	1.535 (11)	C93M—C94M	1.53 (2)
C202—H202	1.0000	C93M—H93W	0.9900
C203—C204	1.505 (13)	C93M—H93X	0.9900
C203—C212	1.514 (11)	C94M—C95M	1.55 (2)
C203—H203	1.0000	C94M—H94W	0.9900
C204—C205	1.543 (12)	C94M—H94X	0.9900
C204—H20A	0.9900	C95M—H95W	0.9900
C204—H20B	0.9900	C95M—H95X	0.9900
C205—C206	1.546 (11)	C90J—C95J	1.50 (2)
C205—H20C	0.9900	C90J—C91J	1.51 (2)
C205—H20D	0.9900	C90J—H90Y	0.9900
C206—C207	1.498 (11)	C90J—H90Z	0.9900
C206—C211	1.537 (10)	C91J—C92J	1.53 (2)
C206—C214	1.555 (11)	C91J—H91Y	0.9900
C207—C208	1.310 (13)	C91J—H91Z	0.9900
C207—H207	0.9500	C92J—C93J	1.53 (2)
C208—C209	1.477 (12)	C92J—H92Y	0.9900
C208—H208	0.9500	C92J—H92Z	0.9900
C209—O218	1.225 (11)	C93J—C94J	1.51 (2)
C209—C210	1.491 (11)	C93J—H93Y	0.9900
C210—C211	1.348 (12)	C93J—H93Z	0.9900
C210—C215	1.489 (11)	C94J—C95J	1.51 (2)
C211—C212	1.506 (10)	C94J—H94Y	0.9900
C212—O216	1.443 (10)	C94J—H94Z	0.9900
C212—H212	1.0000	C95J—H95Y	0.9900
C213—H21A	0.9800	C95J—H95Z	0.9900
C6—N1—C2	118.2 (6)	C228—C229—C230	126.1 (7)
C6—N1—Zn1	121.4 (5)	C228—C229—C224	124.2 (7)
C2—N1—Zn1	120.4 (4)	C230—C229—C224	109.7 (6)
N1—Zn1—N181^i	102.4 (2)	O234—C230—C229	116.6 (6)
N1—Zn1—I2	108.83 (15)	O234—C230—C221	103.7 (6)
N181^i—Zn1—I2	105.75 (15)	C229—C230—C221	112.3 (6)
N1—Zn1—I1	106.88 (16)	O234—C230—H230	108.0
N181^i—Zn1—I1	109.93 (15)	C229—C230—H230	108.0
I2—Zn1—I1	121.48 (4)	C221—C230—H230	108.0
N1—C2—C3	122.6 (6)	C220—C231—H23A	109.5
N1—C2—H2	118.7	C220—C231—H23B	109.5
C3—C2—H2	118.7	H23A—C231—H23B	109.5
N133^ii—Zn2—N7	100.3 (2)	C220—C231—H23C	109.5
N133^ii—Zn2—I4	99.87 (19)	H23A—C231—H23C	109.5
N7—Zn2—I4	107.88 (18)	H23B—C231—H23C	109.5
N133^ii—Zn2—I3	110.64 (19)	C224—C232—H23D	109.5
N7—Zn2—I3	104.74 (17)	C224—C232—H23E	109.5
I4—Zn2—I3	129.76 (4)	H23D—C232—H23E	109.5
C2—C3—C4	119.0 (6)	C224—C232—H23F	109.5
C2—C3—H3	120.5	H23D—C232—H23F	109.5
C4—C3—H3	120.5	H23E—C232—H23F	109.5
N25—Zn3—N13	102.8 (2)	C228—C233—H23G	109.5
N25—Zn3—I5	104.59 (16)	C228—C233—H23H	109.5
N13—Zn3—I5	111.74 (16)	H23G—C233—H23H	109.5
N25—Zn3—I6	106.23 (16)	C228—C233—H23I	109.5
N13—Zn3—I6	106.05 (16)	H23G—C233—H23I	109.5
I5—Zn3—I6	123.43 (4)	H23H—C233—H23I	109.5
C3—C4—C5	118.3 (6)	C219—O234—C230	108.4 (6)
C3—C4—C19	122.8 (6)	O253—C237—O252	120.9 (10)
C5—C4—C19	118.9 (6)	O253—C237—C238	129.3 (9)
N31—Zn4—N49	102.5 (2)	O252—C237—C238	109.7 (7)
N31—Zn4—I7	111.10 (15)	C239—C238—C249	117.2 (10)
N49—Zn4—I7	105.53 (16)	C239—C238—C237	101.2 (7)
N31—Zn4—I8	112.54 (16)	C249—C238—C237	111.2 (8)
N49—Zn4—I8	102.33 (17)	C239—C238—H238	109.0
I7—Zn4—I8	120.48 (4)	C249—C238—H238	109.0
C6—C5—C4	118.3 (7)	C237—C238—H238	109.0
C6—C5—H5	120.9	C238—C239—C240	120.9 (8)
C4—C5—H5	120.9	C238—C239—C248	100.4 (7)
N37—Zn5—N109^iii	99.8 (2)	C240—C239—C248	108.6 (7)
N37—Zn5—I10	110.40 (15)	C238—C239—H239	108.8
N109^iii—Zn5—I10	107.08 (15)	C240—C239—H239	108.8
N37—Zn5—I9	100.67 (16)	C248—C239—H239	108.8
N109^iii—Zn5—I9	108.64 (15)	C239—C240—C241	108.2 (7)
I10—Zn5—I9	126.94 (4)	C239—C240—H24A	110.1
N1—C6—C5	123.6 (7)	C241—C240—H24A	110.1
N1—C6—H6	118.2	C239—C240—H24B	110.1
C5—C6—H6	118.2	C241—C240—H24B	110.1
N55—Zn6—N73	100.7 (2)	H24A—C240—H24B	108.4
N55—Zn6—I12	109.60 (15)	C240—C241—C242	114.6 (7)
N73—Zn6—I12	111.22 (17)	C240—C241—H24C	108.6
N55—Zn6—I11	109.04 (16)	C242—C241—H24C	108.6
N73—Zn6—I11	104.34 (16)	C240—C241—H24D	108.6
I12—Zn6—I11	120.14 (4)	C242—C241—H24D	108.6
C8—N7—C12	119.3 (6)	H24C—C241—H24D	107.6
C8—N7—Zn2	118.5 (4)	C243—C242—C247	112.4 (7)
C12—N7—Zn2	122.2 (5)	C243—C242—C241	107.1 (7)
N145—Zn7—N79	98.0 (2)	C247—C242—C241	111.5 (6)
N145—Zn7—I13	112.42 (16)	C243—C242—C250	106.7 (7)
N79—Zn7—I13	108.41 (16)	C247—C242—C250	109.3 (7)
N145—Zn7—I14	104.01 (17)	C241—C242—C250	109.8 (7)
N79—Zn7—I14	107.15 (16)	C244—C243—C242	124.3 (8)
I13—Zn7—I14	123.76 (4)	C244—C243—H243	117.9
N7—C8—C9	122.3 (6)	C242—C243—H243	117.9
N7—C8—H8	118.9	C243—C244—C245	121.8 (9)
C9—C8—H8	118.9	C243—C244—H244	119.1
N97—Zn8—N85	106.1 (2)	C245—C244—H244	119.1
N97—Zn8—I16	105.98 (15)	O254—C245—C246	121.8 (10)
N85—Zn8—I16	109.16 (16)	O254—C245—C244	120.8 (10)
N97—Zn8—I15	104.93 (16)	C246—C245—C244	117.4 (8)
N85—Zn8—I15	110.06 (17)	C247—C246—C245	120.0 (8)
I16—Zn8—I15	119.68 (4)	C247—C246—C251	126.1 (8)
C10—C9—C8	118.7 (7)	C245—C246—C251	113.9 (8)
C10—C9—H9	120.6	C246—C247—C248	127.8 (7)
C8—C9—H9	120.6	C246—C247—C242	123.3 (7)
N121—Zn9—N103	101.6 (2)	C248—C247—C242	108.9 (6)
N121—Zn9—I18	106.84 (18)	O252—C248—C247	116.4 (7)
N103—Zn9—I18	109.39 (17)	O252—C248—C239	104.2 (6)
N121—Zn9—I17	104.61 (17)	C247—C248—C239	110.2 (7)
N103—Zn9—I17	105.79 (18)	O252—C248—H248	108.6
I18—Zn9—I17	125.96 (4)	C247—C248—H248	108.6
C9—C10—C11	119.1 (6)	C239—C248—H248	108.6
C9—C10—C21	119.4 (6)	C238—C249—H24E	109.5
C11—C10—C21	121.6 (6)	C238—C249—H24F	109.5
N151—Zn10—N169	102.2 (2)	H24E—C249—H24F	109.5
N151—Zn10—I20	109.34 (16)	C238—C249—H24G	109.5
N169—Zn10—I20	111.26 (16)	H24E—C249—H24G	109.5
N151—Zn10—I19	108.73 (17)	H24F—C249—H24G	109.5
N169—Zn10—I19	101.25 (15)	C242—C250—H25A	109.5
I20—Zn10—I19	122.13 (4)	C242—C250—H25B	109.5
C12—C11—C10	118.4 (6)	H25A—C250—H25B	109.5
C12—C11—H11	120.8	C242—C250—H25C	109.5
C10—C11—H11	120.8	H25A—C250—H25C	109.5
N157—Zn11—N127^iv	102.3 (3)	H25B—C250—H25C	109.5
N157—Zn11—I22	107.78 (18)	C246—C251—H25D	109.5
N127^iv—Zn11—I22	107.93 (18)	C246—C251—H25E	109.5
N157—Zn11—I21	103.70 (18)	H25D—C251—H25E	109.5
N127^iv—Zn11—I21	109.54 (19)	C246—C251—H25F	109.5
I22—Zn11—I21	123.50 (5)	H25D—C251—H25F	109.5
N7—C12—C11	122.3 (6)	H25E—C251—H25F	109.5
N7—C12—H12	118.9	C237—O252—C248	108.6 (7)
C11—C12—H12	118.9	O271—C255—O270	120.5 (7)
N175—Zn12—N61^v	98.8 (2)	O271—C255—C256	129.3 (8)
N175—Zn12—I23	111.05 (16)	O270—C255—C256	110.2 (6)
N61^v—Zn12—I23	109.73 (16)	C267—C256—C257	116.3 (7)
N175—Zn12—I24	106.46 (16)	C267—C256—C255	112.1 (8)
N61^v—Zn12—I24	103.78 (17)	C257—C256—C255	101.1 (6)
I23—Zn12—I24	123.95 (4)	C267—C256—H256	109.0
C14—N13—C18	118.8 (6)	C257—C256—H256	109.0
C14—N13—Zn3	118.2 (4)	C255—C256—H256	109.0
C18—N13—Zn3	122.7 (5)	C256—C257—C266	102.2 (6)
N13—C14—C15	123.2 (6)	C256—C257—C258	121.5 (7)
N13—C14—H14	118.4	C266—C257—C258	109.0 (7)
C15—C14—H14	118.4	C256—C257—H257	107.8
C14—C15—C16	118.5 (7)	C266—C257—H257	107.8
C14—C15—H15	120.8	C258—C257—H257	107.8
C16—C15—H15	120.8	C259—C258—C257	107.2 (7)
C17—C16—C15	118.7 (6)	C259—C258—H25G	110.3
C17—C16—C23	122.7 (6)	C257—C258—H25G	110.3
C15—C16—C23	118.6 (6)	C259—C258—H25H	110.3
C16—C17—C18	119.0 (6)	C257—C258—H25H	110.3
C16—C17—H17	120.5	H25G—C258—H25H	108.5
C18—C17—H17	120.5	C258—C259—C260	115.0 (9)
N13—C18—C17	121.8 (6)	C258—C259—H25I	108.5
N13—C18—H18	119.1	C260—C259—H25I	108.5
C17—C18—H18	119.1	C258—C259—H25J	108.5
N24—C19—N20	125.1 (6)	C260—C259—H25J	108.5
N24—C19—C4	116.9 (6)	H25I—C259—H25J	107.5
N20—C19—C4	118.0 (6)	C261—C260—C265	112.0 (8)
C21—N20—C19	114.2 (6)	C261—C260—C268	105.7 (9)
N20—C21—N22	126.1 (6)	C265—C260—C268	109.6 (10)
N20—C21—C10	116.6 (6)	C261—C260—C259	107.7 (10)
N22—C21—C10	117.3 (6)	C265—C260—C259	111.9 (8)
C21—N22—C23	113.7 (5)	C268—C260—C259	109.8 (9)
N24—C23—N22	125.1 (6)	C262—C261—C260	124.7 (10)
N24—C23—C16	117.3 (5)	C262—C261—H261	117.6
N22—C23—C16	117.5 (5)	C260—C261—H261	117.6
C23—N24—C19	115.4 (5)	C261—C262—C263	120.7 (10)
C30—N25—C26	118.5 (5)	C261—C262—H262	119.6
C30—N25—Zn3	121.7 (4)	C263—C262—H262	119.6
C26—N25—Zn3	119.7 (4)	O272—C263—C262	119.9 (10)
N25—C26—C27	122.0 (6)	O272—C263—C264	121.7 (9)
N25—C26—H26	119.0	C262—C263—C264	118.3 (8)
C27—C26—H26	119.0	C265—C264—C263	119.9 (8)
C28—C27—C26	119.1 (6)	C265—C264—C269	125.9 (8)
C28—C27—H27	120.4	C263—C264—C269	114.2 (8)
C26—C27—H27	120.4	C264—C265—C266	126.3 (8)
C27—C28—C29	119.7 (6)	C264—C265—C260	124.2 (9)
C27—C28—C43	119.2 (5)	C266—C265—C260	109.4 (7)
C29—C28—C43	121.1 (6)	O270—C266—C265	117.0 (6)
C28—C29—C30	117.7 (6)	O270—C266—C257	104.4 (6)
C28—C29—H29	121.2	C265—C266—C257	109.1 (7)
C30—C29—H29	121.2	O270—C266—H266	108.7
N25—C30—C29	122.9 (6)	C265—C266—H266	108.7
N25—C30—H30	118.5	C257—C266—H266	108.7
C29—C30—H30	118.5	C256—C267—H26A	109.5
C36—N31—C32	118.3 (6)	C256—C267—H26B	109.5
C36—N31—Zn4	118.7 (4)	H26A—C267—H26B	109.5
C32—N31—Zn4	123.0 (5)	C256—C267—H26C	109.5
N31—C32—C33	122.1 (6)	H26A—C267—H26C	109.5
N31—C32—H32	119.0	H26B—C267—H26C	109.5
C33—C32—H32	119.0	C260—C268—H26D	109.5
C32—C33—C34	120.0 (6)	C260—C268—H26E	109.5
C32—C33—H33	120.0	H26D—C268—H26E	109.5
C34—C33—H33	120.0	C260—C268—H26F	109.5
C33—C34—C35	117.1 (6)	H26D—C268—H26F	109.5
C33—C34—C45	122.5 (6)	H26E—C268—H26F	109.5
C35—C34—C45	120.3 (6)	C264—C269—H26G	109.5
C36—C35—C34	119.4 (6)	C264—C269—H26H	109.5
C36—C35—H35	120.3	H26G—C269—H26H	109.5
C34—C35—H35	120.3	C264—C269—H26I	109.5
N31—C36—C35	123.0 (6)	H26G—C269—H26I	109.5
N31—C36—H36	118.5	H26H—C269—H26I	109.5
C35—C36—H36	118.5	C255—O270—C266	108.8 (5)
C42—N37—C38	118.0 (5)	O289—C273—O288	120.0 (12)
C42—N37—Zn5	120.0 (4)	O289—C273—C274	129.1 (13)
C38—N37—Zn5	120.3 (4)	O288—C273—C274	110.8 (11)
N37—C38—C39	122.5 (6)	C273—C274—C285	113.7 (14)
N37—C38—H38	118.8	C273—C274—C275	102.7 (9)
C39—C38—H38	118.8	C285—C274—C275	115.2 (11)
C38—C39—C40	118.5 (6)	C273—C274—H274	108.3
C38—C39—H39	120.7	C285—C274—H274	108.3
C40—C39—H39	120.7	C275—C274—H274	108.3
C39—C40—C41	119.2 (6)	C276—C275—C274	123.1 (11)
C39—C40—C47	122.2 (6)	C276—C275—C284	107.9 (11)
C41—C40—C47	118.6 (6)	C274—C275—C284	100.8 (9)
C42—C41—C40	118.5 (6)	C276—C275—H275	108.0
C42—C41—H41	120.7	C274—C275—H275	108.0
C40—C41—H41	120.7	C284—C275—H275	108.0
N37—C42—C41	123.1 (6)	C275—C276—C277	108.1 (10)
N37—C42—H42	118.4	C275—C276—H27A	110.1
C41—C42—H42	118.4	C277—C276—H27A	110.1
N48—C43—N44	125.5 (5)	C275—C276—H27B	110.1
N48—C43—C28	115.2 (5)	C277—C276—H27B	110.1
N44—C43—C28	119.3 (5)	H27A—C276—H27B	108.4
C45—N44—C43	114.4 (5)	C278—C277—C276	114.7 (11)
N44—C45—N46	125.1 (6)	C278—C277—H27C	108.6
N44—C45—C34	119.8 (5)	C276—C277—H27C	108.6
N46—C45—C34	114.9 (5)	C278—C277—H27D	108.6
C45—N46—C47	114.6 (5)	C276—C277—H27D	108.6
N48—C47—N46	125.9 (6)	H27C—C277—H27D	107.6
N48—C47—C40	118.2 (6)	C279—C278—C286	108.2 (13)
N46—C47—C40	115.8 (5)	C279—C278—C283	111.1 (12)
C47—N48—C43	114.4 (5)	C286—C278—C283	112.6 (12)
C54—N49—C50	118.4 (6)	C279—C278—C277	106.2 (13)
C54—N49—Zn4	124.7 (5)	C286—C278—C277	110.7 (13)
C50—N49—Zn4	116.8 (5)	C283—C278—C277	107.9 (10)
N49—C50—C51	122.1 (7)	C280—C279—C278	125.8 (13)
N49—C50—H50	118.9	C280—C279—H279	117.1
C51—C50—H50	118.9	C278—C279—H279	117.1
C50—C51—C52	119.6 (6)	C279—C280—C281	121.4 (14)
C50—C51—H51	120.2	C279—C280—H280	119.3
C52—C51—H51	120.2	C281—C280—H280	119.3
C51—C52—C53	118.3 (6)	O290—C281—C280	120.4 (14)
C51—C52—C67	119.8 (6)	O290—C281—C282	121.5 (14)
C53—C52—C67	121.9 (6)	C280—C281—C282	118.0 (14)
C54—C53—C52	118.6 (7)	C283—C282—C281	118.9 (12)
C54—C53—H53	120.7	C283—C282—C287	125.8 (11)
C52—C53—H53	120.7	C281—C282—C287	115.3 (12)
N49—C54—C53	122.9 (7)	C282—C283—C284	127.2 (11)
N49—C54—H54	118.6	C282—C283—C278	124.6 (11)
C53—C54—H54	118.6	C284—C283—C278	107.4 (11)
C56—N55—C60	118.9 (5)	O288—C284—C283	116.2 (10)
C56—N55—Zn6	120.5 (4)	O288—C284—C275	103.6 (10)
C60—N55—Zn6	120.5 (4)	C283—C284—C275	109.6 (10)
N55—C56—C57	122.6 (6)	O288—C284—H284	109.1
N55—C56—H56	118.7	C283—C284—H284	109.1
C57—C56—H56	118.7	C275—C284—H284	109.1
C56—C57—C58	118.9 (6)	C274—C285—H28A	109.5
C56—C57—H57	120.5	C274—C285—H28B	109.5
C58—C57—H57	120.5	H28A—C285—H28B	109.5
C57—C58—C59	119.0 (6)	C274—C285—H28C	109.5
C57—C58—C69	119.7 (6)	H28A—C285—H28C	109.5
C59—C58—C69	121.3 (6)	H28B—C285—H28C	109.5
C60—C59—C58	118.4 (6)	C278—C286—H28D	109.5
C60—C59—H59	120.8	C278—C286—H28E	109.5
C58—C59—H59	120.8	H28D—C286—H28E	109.5
N55—C60—C59	122.1 (6)	C278—C286—H28F	109.5
N55—C60—H60	118.9	H28D—C286—H28F	109.5
C59—C60—H60	118.9	H28E—C286—H28F	109.5
C62—N61—C66	118.8 (6)	C282—C287—H28G	109.5
C62—N61—Zn12^vi	118.3 (4)	C282—C287—H28H	109.5
C66—N61—Zn12^vi	123.0 (5)	H28G—C287—H28H	109.5
N61—C62—C63	122.6 (6)	C282—C287—H28I	109.5
N61—C62—H62	118.7	H28G—C287—H28I	109.5
C63—C62—H62	118.7	H28H—C287—H28I	109.5
C62—C63—C64	119.1 (6)	C273—O288—C284	108.7 (9)
C62—C63—H63	120.5	C91A—C90A—C95A	113.0 (17)
C64—C63—H63	120.5	C91A—C90A—H90A	109.0
C63—C64—C65	117.9 (6)	C95A—C90A—H90A	109.0
C63—C64—C71	120.3 (6)	C91A—C90A—H90B	109.0
C65—C64—C71	121.7 (5)	C95A—C90A—H90B	109.0
C66—C65—C64	119.4 (6)	H90A—C90A—H90B	107.8
C66—C65—H65	120.3	C90A—C91A—C92A	111.2 (10)
C64—C65—H65	120.3	C90A—C91A—H91A	109.4
N61—C66—C65	122.3 (6)	C92A—C91A—H91A	109.4
N61—C66—H66	118.9	C90A—C91A—H91B	109.4
C65—C66—H66	118.9	C92A—C91A—H91B	109.4
N68—C67—N72	125.1 (6)	H91A—C91A—H91B	108.0
N68—C67—C52	116.4 (6)	C93A—C92A—C91A	110.9 (14)
N72—C67—C52	118.5 (6)	C93A—C92A—H92A	109.5
C67—N68—C69	115.0 (5)	C91A—C92A—H92A	109.5
N68—C69—N70	125.1 (5)	C93A—C92A—H92B	109.5
N68—C69—C58	116.3 (5)	C91A—C92A—H92B	109.5
N70—C69—C58	118.6 (5)	H92A—C92A—H92B	108.0
C69—N70—C71	114.5 (5)	C94A—C93A—C92A	109.9 (13)
N72—C71—N70	125.2 (6)	C94A—C93A—H93A	109.7
N72—C71—C64	117.8 (6)	C92A—C93A—H93A	109.7
N70—C71—C64	117.0 (6)	C94A—C93A—H93B	109.7
C71—N72—C67	115.0 (5)	C92A—C93A—H93B	109.7
C78—N73—C74	118.5 (6)	H93A—C93A—H93B	108.2
C78—N73—Zn6	119.9 (4)	C95A—C94A—C93A	112.6 (12)
C74—N73—Zn6	121.3 (4)	C95A—C94A—H94A	109.1
N73—C74—C75	122.2 (6)	C93A—C94A—H94A	109.1
N73—C74—H74	118.9	C95A—C94A—H94B	109.1
C75—C74—H74	118.9	C93A—C94A—H94B	109.1
C74—C75—C76	118.6 (6)	H94A—C94A—H94B	107.8
C74—C75—H75	120.7	C90A—C95A—C94A	112.2 (13)
C76—C75—H75	120.7	C90A—C95A—H95A	109.2
C77—C76—C75	119.3 (6)	C94A—C95A—H95A	109.2
C77—C76—C91	118.8 (6)	C90A—C95A—H95B	109.2
C75—C76—C91	121.8 (6)	C94A—C95A—H95B	109.2
C78—C77—C76	118.2 (6)	H95A—C95A—H95B	107.9
C78—C77—H77	120.9	C91B—C90B—C95B	110.2 (9)
C76—C77—H77	120.9	C91B—C90B—H90C	109.6
N73—C78—C77	123.1 (6)	C95B—C90B—H90C	109.6
N73—C78—H78	118.4	C91B—C90B—H90D	109.6
C77—C78—H78	118.4	C95B—C90B—H90D	109.6
C84—N79—C80	118.8 (6)	H90C—C90B—H90D	108.1
C84—N79—Zn7	121.8 (4)	C92B—C91B—C90B	112.4 (9)
C80—N79—Zn7	119.4 (5)	C92B—C91B—H91C	109.1
N79—C80—C81	122.3 (6)	C90B—C91B—H91C	109.1
N79—C80—H80	118.8	C92B—C91B—H91D	109.1
C81—C80—H80	118.8	C90B—C91B—H91D	109.1
C80—C81—C82	118.9 (6)	H91C—C91B—H91D	107.9
C80—C81—H81	120.6	C91B—C92B—C93B	111.1 (9)
C82—C81—H81	120.6	C91B—C92B—H92C	109.4
C83—C82—C81	119.1 (6)	C93B—C92B—H92C	109.4
C83—C82—C93	121.6 (6)	C91B—C92B—H92D	109.4
C81—C82—C93	119.3 (6)	C93B—C92B—H92D	109.4
C82—C83—C84	118.3 (6)	H92C—C92B—H92D	108.0
C82—C83—H83	120.8	C92B—C93B—C94B	111.2 (11)
C84—C83—H83	120.8	C92B—C93B—H93C	109.4
N79—C84—C83	122.6 (6)	C94B—C93B—H93C	109.4
N79—C84—H84	118.7	C92B—C93B—H93D	109.4
C83—C84—H84	118.7	C94B—C93B—H93D	109.4
C86—N85—C90	117.8 (6)	H93C—C93B—H93D	108.0
C86—N85—Zn8	118.0 (5)	C95B—C94B—C93B	111.9 (9)
C90—N85—Zn8	124.1 (5)	C95B—C94B—H94C	109.2
N85—C86—C87	123.0 (7)	C93B—C94B—H94C	109.2
N85—C86—H86	118.5	C95B—C94B—H94D	109.2
C87—C86—H86	118.5	C93B—C94B—H94D	109.2
C86—C87—C88	119.5 (7)	H94C—C94B—H94D	107.9
C86—C87—H87	120.3	C94B—C95B—C90B	110.3 (10)
C88—C87—H87	120.3	C94B—C95B—H95C	109.6
C87—C88—C89	117.9 (6)	C90B—C95B—H95C	109.6
C87—C88—C95	119.5 (6)	C94B—C95B—H95D	109.6
C89—C88—C95	122.6 (6)	C90B—C95B—H95D	109.6
C90—C89—C88	119.1 (6)	H95C—C95B—H95D	108.1
C90—C89—H89	120.4	C95C—C90C—C91C	112.8 (14)
C88—C89—H89	120.4	C95C—C90C—H90E	109.0
N85—C90—C89	122.7 (6)	C91C—C90C—H90E	109.0
N96—C91—N92	125.0 (6)	C95C—C90C—H90F	109.0
N96—C91—C76	117.3 (6)	C91C—C90C—H90F	109.0
N92—C91—C76	117.7 (6)	H90E—C90C—H90F	107.8
C91—N92—C93	114.3 (6)	C90C—C91C—C92C	107.0 (14)
N94—C93—N92	126.3 (6)	C90C—C91C—H91E	110.3
N94—C93—C82	119.0 (5)	C92C—C91C—H91E	110.3
N92—C93—C82	114.7 (6)	C90C—C91C—H91F	110.3
C93—N94—C95	114.1 (5)	C92C—C91C—H91F	110.3
N94—C95—N96	124.9 (6)	H91E—C91C—H91F	108.6
N94—C95—C88	119.6 (6)	C93C—C92C—C91C	111.2 (13)
N96—C95—C88	115.5 (5)	C93C—C92C—H92E	109.4
C91—N96—C95	115.4 (5)	C91C—C92C—H92E	109.4
C102—N97—C98	118.7 (6)	C93C—C92C—H92F	109.4
C102—N97—Zn8	124.8 (5)	C91C—C92C—H92F	109.4
C98—N97—Zn8	116.5 (4)	H92E—C92C—H92F	108.0
N97—C98—C99	121.6 (6)	C92C—C93C—C94C	110.1 (14)
N97—C98—H98	119.2	C92C—C93C—H93E	109.6
C99—C98—H98	119.2	C94C—C93C—H93E	109.6
C98—C99—C100	119.8 (6)	C92C—C93C—H93F	109.6
C98—C99—H99	120.1	C94C—C93C—H93F	109.6
C100—C99—H99	120.1	H93E—C93C—H93F	108.2
C99—C100—C101	117.9 (6)	C95C—C94C—C93C	112.4 (13)
C99—C100—C115	120.6 (6)	C95C—C94C—H94E	109.1
C101—C100—C115	121.4 (6)	C93C—C94C—H94E	109.1
C102—C101—C100	119.6 (6)	C95C—C94C—H94F	109.1
C102—C101—H101	120.2	C93C—C94C—H94F	109.1
C100—C101—H101	120.2	H94E—C94C—H94F	107.9
N97—C102—C101	122.3 (6)	C90C—C95C—C94C	110.3 (12)
N97—C102—H102	118.8	C90C—C95C—H95E	109.6
C101—C102—H102	118.8	C94C—C95C—H95E	109.6
C108—N103—C104	117.9 (6)	C90C—C95C—H95F	109.6
C108—N103—Zn9	118.5 (5)	C94C—C95C—H95F	109.6
C104—N103—Zn9	123.6 (5)	H95E—C95C—H95F	108.1
N103—C104—C105	123.2 (6)	C91D—C90D—C95D	111.8 (8)
N103—C104—H104	118.4	C91D—C90D—H90G	109.3
C105—C104—H104	118.4	C95D—C90D—H90G	109.3
C104—C105—C106	118.5 (6)	C91D—C90D—H90H	109.3
C104—C105—H105	120.7	C95D—C90D—H90H	109.3
C106—C105—H105	120.7	H90G—C90D—H90H	107.9
C105—C106—C107	118.1 (7)	C92D—C91D—C90D	111.5 (9)
C105—C106—C117	122.0 (6)	C92D—C91D—H91G	109.3
C107—C106—C117	119.8 (6)	C90D—C91D—H91G	109.3
C108—C107—C106	119.5 (8)	C92D—C91D—H91H	109.3
C108—C107—H107	120.3	C90D—C91D—H91H	109.3
C106—C107—H107	120.3	H91G—C91D—H91H	108.0
N103—C108—C107	122.7 (7)	C91D—C92D—C93D	110.0 (8)
N103—C108—H108	118.6	C91D—C92D—H92G	109.7
C107—C108—H108	118.6	C93D—C92D—H92G	109.7
C114—N109—C110	118.5 (5)	C91D—C92D—H92H	109.7
C114—N109—Zn5^vii	120.5 (4)	C93D—C92D—H92H	109.7
C110—N109—Zn5^vii	120.8 (4)	H92G—C92D—H92H	108.2
N109—C110—C111	122.0 (6)	C94D—C93D—C92D	110.1 (8)
N109—C110—H110	119.0	C94D—C93D—H93G	109.6
C111—C110—H110	119.0	C92D—C93D—H93G	109.6
C112—C111—C110	119.6 (6)	C94D—C93D—H93H	109.6
C112—C111—H111	120.2	C92D—C93D—H93H	109.6
C110—C111—H111	120.2	H93G—C93D—H93H	108.2
C111—C112—C113	118.0 (6)	C93D—C94D—C95D	110.8 (8)
C111—C112—C119	120.8 (6)	C93D—C94D—H94G	109.5
C113—C112—C119	121.2 (6)	C95D—C94D—H94G	109.5
C114—C113—C112	119.3 (6)	C93D—C94D—H94H	109.5
C114—C113—H113	120.4	C95D—C94D—H94H	109.5
C112—C113—H113	120.4	H94G—C94D—H94H	108.1
N109—C114—C113	122.7 (6)	C94D—C95D—C90D	109.9 (8)
N109—C114—H114	118.7	C94D—C95D—H95G	109.7
C113—C114—H114	118.7	C90D—C95D—H95G	109.7
N116—C115—N120	125.6 (6)	C94D—C95D—H95H	109.7
N116—C115—C100	118.2 (6)	C90D—C95D—H95H	109.7
N120—C115—C100	116.2 (6)	H95G—C95D—H95H	108.2
C115—N116—C117	115.0 (6)	C91E—C90E—C95E	110.3 (8)
N116—C117—N118	125.6 (6)	C91E—C90E—H90I	109.6
N116—C117—C106	117.4 (6)	C95E—C90E—H90I	109.6
N118—C117—C106	116.9 (6)	C91E—C90E—H90J	109.6
C119—N118—C117	113.7 (5)	C95E—C90E—H90J	109.6
N118—C119—N120	126.3 (6)	H90I—C90E—H90J	108.1
N118—C119—C112	117.4 (5)	C90E—C91E—C92E	112.0 (8)
N120—C119—C112	116.3 (5)	C90E—C91E—H91I	109.2
C119—N120—C115	113.4 (5)	C92E—C91E—H91I	109.2
C126—N121—C122	118.1 (6)	C90E—C91E—H91J	109.2
C126—N121—Zn9	120.4 (4)	C92E—C91E—H91J	109.2
C122—N121—Zn9	121.4 (5)	H91I—C91E—H91J	107.9
N121—C122—C123	122.5 (7)	C93E—C92E—C91E	110.8 (8)
N121—C122—H122	118.7	C93E—C92E—H92I	109.5
C123—C122—H122	118.7	C91E—C92E—H92I	109.5
C122—C123—C124	118.8 (7)	C93E—C92E—H92J	109.5
C122—C123—H123	120.6	C91E—C92E—H92J	109.5
C124—C123—H123	120.6	H92I—C92E—H92J	108.1
C125—C124—C123	119.3 (6)	C94E—C93E—C92E	111.9 (8)
C125—C124—C139	121.6 (6)	C94E—C93E—H93I	109.2
C123—C124—C139	119.1 (6)	C92E—C93E—H93I	109.2
C124—C125—C126	118.1 (7)	C94E—C93E—H93J	109.2
C124—C125—H125	121.0	C92E—C93E—H93J	109.2
C126—C125—H125	121.0	H93I—C93E—H93J	107.9
N121—C126—C125	123.3 (6)	C93E—C94E—C95E	111.0 (7)
N121—C126—H126	118.4	C93E—C94E—H94I	109.4
C125—C126—H126	118.4	C95E—C94E—H94I	109.4
C128—N127—C132	116.7 (8)	C93E—C94E—H94J	109.4
C128—N127—Zn11^viii	124.4 (6)	C95E—C94E—H94J	109.4
C132—N127—Zn11^viii	118.9 (6)	H94I—C94E—H94J	108.0
N127—C128—C129	123.5 (9)	C90E—C95E—C94E	110.0 (7)
N127—C128—H128	118.2	C90E—C95E—H95I	109.7
C129—C128—H128	118.2	C94E—C95E—H95I	109.7
C130—C129—C128	119.0 (8)	C90E—C95E—H95J	109.7
C130—C129—H129	120.5	C94E—C95E—H95J	109.7
C128—C129—H129	120.5	H95I—C95E—H95J	108.2
C131—C130—C129	117.9 (8)	C95F—C90F—C91F	112.6 (12)
C131—C130—C141	118.1 (7)	C95F—C90F—H90K	109.1
C129—C130—C141	123.8 (7)	C91F—C90F—H90K	109.1
C130—C131—C132	119.9 (8)	C95F—C90F—H90L	109.1
C130—C131—H131	120.1	C91F—C90F—H90L	109.1
C132—C131—H131	120.1	H90K—C90F—H90L	107.8
N127—C132—C131	122.9 (8)	C92F—C91F—C90F	110.5 (14)
N127—C132—H132	118.5	C92F—C91F—H91K	109.6
C131—C132—H132	118.5	C90F—C91F—H91K	109.6
C138—N133—C134	118.5 (6)	C92F—C91F—H91L	109.6
C138—N133—Zn2^ix	123.0 (5)	C90F—C91F—H91L	109.6
C134—N133—Zn2^ix	117.5 (5)	H91K—C91F—H91L	108.1
N133—C134—C135	122.1 (7)	C91F—C92F—C93F	112.0 (14)
N133—C134—H134	118.9	C91F—C92F—H92K	109.2
C135—C134—H134	118.9	C93F—C92F—H92K	109.2
C136—C135—C134	119.7 (8)	C91F—C92F—H92L	109.2
C136—C135—H135	120.2	C93F—C92F—H92L	109.2
C134—C135—H135	120.2	H92K—C92F—H92L	107.9
C135—C136—C137	118.1 (7)	C92F—C93F—C94F	112.9 (11)
C135—C136—C143	118.9 (7)	C92F—C93F—H93K	109.0
C137—C136—C143	123.0 (6)	C94F—C93F—H93K	109.0
C136—C137—C138	118.8 (6)	C92F—C93F—H93L	109.0
C136—C137—H137	120.6	C94F—C93F—H93L	109.0
C138—C137—H137	120.6	H93K—C93F—H93L	107.8
N133—C138—C137	122.8 (7)	C95F—C94F—C93F	109.0 (16)
N133—C138—H138	118.6	C95F—C94F—H94K	109.9
C137—C138—H138	118.6	C93F—C94F—H94K	109.9
N144—C139—N140	125.9 (6)	C95F—C94F—H94L	109.9
N144—C139—C124	116.0 (6)	C93F—C94F—H94L	109.9
N140—C139—C124	118.0 (6)	H94K—C94F—H94L	108.3
C139—N140—C141	113.4 (6)	C94F—C95F—C90F	109.4 (14)
N142—C141—N140	125.7 (6)	C94F—C95F—H95K	109.8
N142—C141—C130	115.6 (6)	C90F—C95F—H95K	109.8
N140—C141—C130	118.5 (6)	C94F—C95F—H95L	109.8
C143—N142—C141	115.1 (6)	C90F—C95F—H95L	109.8
N142—C143—N144	125.5 (6)	H95K—C95F—H95L	108.2
N142—C143—C136	116.5 (6)	C95G—C90G—C91G	111 (2)
N144—C143—C136	117.9 (6)	C95G—C90G—H90M	109.5
C139—N144—C143	114.2 (6)	C91G—C90G—H90M	109.5
C150—N145—C146	118.3 (6)	C95G—C90G—H90N	109.5
C150—N145—Zn7	117.2 (4)	C91G—C90G—H90N	109.5
C146—N145—Zn7	124.5 (5)	H90M—C90G—H90N	108.1
N145—C146—C147	122.5 (6)	C92G—C91G—C90G	116.6 (16)
N145—C146—H146	118.7	C92G—C91G—H91M	108.1
C147—C146—H146	118.7	C90G—C91G—H91M	108.1
C146—C147—C148	119.1 (6)	C92G—C91G—H91N	108.1
C146—C147—H147	120.4	C90G—C91G—H91N	108.1
C148—C147—H147	120.4	H91M—C91G—H91N	107.3
C147—C148—C149	119.0 (6)	C93G—C92G—C91G	110 (2)
C147—C148—C163	121.7 (6)	C93G—C92G—H92M	109.6
C149—C148—C163	119.2 (6)	C91G—C92G—H92M	109.6
C150—C149—C148	118.4 (7)	C93G—C92G—H92N	109.6
C150—C149—H149	120.8	C91G—C92G—H92N	109.6
C148—C149—H149	120.8	H92M—C92G—H92N	108.1
N145—C150—C149	122.7 (6)	C92G—C93G—C94G	109 (2)
N145—C150—H150	118.6	C92G—C93G—H93M	109.8
C149—C150—H150	118.6	C94G—C93G—H93M	109.8
C152—N151—C156	119.0 (6)	C92G—C93G—H93N	109.8
C152—N151—Zn10	122.4 (5)	C94G—C93G—H93N	109.8
C156—N151—Zn10	118.6 (5)	H93M—C93G—H93N	108.2
N151—C152—C153	121.7 (6)	C93G—C94G—C95G	113 (2)
N151—C152—H152	119.1	C93G—C94G—H94M	109.1
C153—C152—H152	119.1	C95G—C94G—H94M	109.1
C154—C153—C152	119.5 (6)	C93G—C94G—H94N	109.1
C154—C153—H153	120.3	C95G—C94G—H94N	109.1
C152—C153—H153	120.3	H94M—C94G—H94N	107.8
C153—C154—C155	118.6 (6)	C90G—C95G—C94G	114 (2)
C153—C154—C165	122.2 (6)	C90G—C95G—H95M	108.8
C155—C154—C165	119.2 (6)	C94G—C95G—H95M	108.8
C154—C155—C156	119.1 (6)	C90G—C95G—H95N	108.8
C154—C155—H155	120.4	C94G—C95G—H95N	108.8
C156—C155—H155	120.4	H95M—C95G—H95N	107.7
N151—C156—C155	122.0 (6)	C91H—C90H—C95H	115 (2)
N151—C156—H156	119.0	C91H—C90H—H90O	108.6
C155—C156—H156	119.0	C95H—C90H—H90O	108.6
C158—N157—C162	117.8 (7)	C91H—C90H—H90P	108.6
C158—N157—Zn11	122.7 (5)	C95H—C90H—H90P	108.6
C162—N157—Zn11	119.5 (5)	H90O—C90H—H90P	107.6
N157—C158—C159	123.0 (7)	C90H—C91H—C92H	126 (2)
N157—C158—H158	118.5	C90H—C91H—H91O	105.7
C159—C158—H158	118.5	C92H—C91H—H91O	105.7
C160—C159—C158	118.5 (8)	C90H—C91H—H91P	105.7
C160—C159—H159	120.7	C92H—C91H—H91P	105.7
C158—C159—H159	120.7	H91O—C91H—H91P	106.1
C159—C160—C161	118.5 (7)	C91H—C92H—C93H	115 (2)
C159—C160—C167	121.5 (7)	C91H—C92H—H92O	108.5
C161—C160—C167	120.0 (7)	C93H—C92H—H92O	108.5
C162—C161—C160	119.0 (7)	C91H—C92H—H92P	108.5
C162—C161—H161	120.5	C93H—C92H—H92P	108.5
C160—C161—H161	120.5	H92O—C92H—H92P	107.5
N157—C162—C161	123.2 (8)	C92H—C93H—C94H	115 (2)
N157—C162—H162	118.4	C92H—C93H—H93O	108.5
C161—C162—H162	118.4	C94H—C93H—H93O	108.5
N168—C163—N164	125.6 (6)	C92H—C93H—H93P	108.5
N168—C163—C148	117.5 (6)	C94H—C93H—H93P	108.5
N164—C163—C148	116.9 (6)	H93O—C93H—H93P	107.5
C165—N164—C163	113.8 (6)	C95H—C94H—C93H	123 (3)
N166—C165—N164	125.6 (6)	C95H—C94H—H94O	106.5
N166—C165—C154	116.4 (6)	C93H—C94H—H94O	106.5
N164—C165—C154	118.0 (6)	C95H—C94H—H94P	106.5
C165—N166—C167	114.9 (6)	C93H—C94H—H94P	106.5
N168—C167—N166	125.0 (6)	H94O—C94H—H94P	106.5
N168—C167—C160	118.3 (6)	C94H—C95H—C90H	111 (3)
N166—C167—C160	116.7 (6)	C94H—C95H—H95O	109.4
C167—N168—C163	115.0 (6)	C90H—C95H—H95O	109.4
C170—N169—C174	119.0 (5)	C94H—C95H—H95P	109.4
C170—N169—Zn10	120.1 (4)	C90H—C95H—H95P	109.4
C174—N169—Zn10	119.8 (4)	H95O—C95H—H95P	108.0
N169—C170—C171	122.5 (6)	C95I—C90I—C91I	116 (2)
N169—C170—H170	118.7	C95I—C90I—H90Q	108.3
C171—C170—H170	118.7	C91I—C90I—H90Q	108.3
C170—C171—C172	118.9 (6)	C95I—C90I—H90R	108.3
C170—C171—H171	120.6	C91I—C90I—H90R	108.3
C172—C171—H171	120.6	H90Q—C90I—H90R	107.4
C171—C172—C173	118.7 (6)	C90I—C91I—C92I	106 (2)
C171—C172—C187	122.2 (6)	C90I—C91I—H91Q	110.6
C173—C172—C187	118.9 (6)	C92I—C91I—H91Q	110.6
C174—C173—C172	118.7 (6)	C90I—C91I—H91R	110.6
C174—C173—H173	120.6	C92I—C91I—H91R	110.6
C172—C173—H173	120.6	H91Q—C91I—H91R	108.7
N169—C174—C173	122.1 (6)	C91I—C92I—C93I	106.3 (19)
N169—C174—H174	118.9	C91I—C92I—H92Q	110.5
C173—C174—H174	118.9	C93I—C92I—H92Q	110.5
C180—N175—C176	118.3 (5)	C91I—C92I—H92R	110.5
C180—N175—Zn12	120.2 (4)	C93I—C92I—H92R	110.5
C176—N175—Zn12	121.4 (4)	H92Q—C92I—H92R	108.7
N175—C176—C177	122.3 (6)	C94I—C93I—C92I	111 (2)
N175—C176—H176	118.9	C94I—C93I—H93Q	109.4
C177—C176—H176	118.9	C92I—C93I—H93Q	109.4
C178—C177—C176	118.8 (6)	C94I—C93I—H93R	109.4
C178—C177—H177	120.6	C92I—C93I—H93R	109.4
C176—C177—H177	120.6	H93Q—C93I—H93R	108.0
C177—C178—C179	119.3 (6)	C95I—C94I—C93I	115 (2)
C177—C178—C189	120.0 (6)	C95I—C94I—H94Q	108.5
C179—C178—C189	120.7 (6)	C93I—C94I—H94Q	108.5
C180—C179—C178	118.0 (6)	C95I—C94I—H94R	108.5
C180—C179—H179	121.0	C93I—C94I—H94R	108.5
C178—C179—H179	121.0	H94Q—C94I—H94R	107.5
N175—C180—C179	123.3 (6)	C90I—C95I—C94I	121 (2)
N175—C180—H180	118.4	C90I—C95I—H95Q	107.1
C179—C180—H180	118.4	C94I—C95I—H95Q	107.1
C186—N181—C182	118.5 (6)	C90I—C95I—H95R	107.1
C186—N181—Zn1^x	123.6 (4)	C94I—C95I—H95R	107.1
C182—N181—Zn1^x	117.8 (4)	H95Q—C95I—H95R	106.8
N181—C182—C183	122.8 (6)	C95K—C90K—C91K	112 (2)
N181—C182—H182	118.6	C95K—C90K—H90S	109.1
C183—C182—H182	118.6	C91K—C90K—H90S	109.1
C182—C183—C184	119.0 (6)	C95K—C90K—H90T	109.1
C182—C183—H183	120.5	C91K—C90K—H90T	109.1
C184—C183—H183	120.5	H90S—C90K—H90T	107.9
C185—C184—C183	118.0 (6)	C92K—C91K—C90K	113 (2)
C185—C184—C191	122.3 (6)	C92K—C91K—H91S	108.9
C183—C184—C191	119.6 (6)	C90K—C91K—H91S	108.9
C184—C185—C186	119.3 (6)	C92K—C91K—H91T	108.9
C184—C185—H185	120.4	C90K—C91K—H91T	108.9
C186—C185—H185	120.4	H91S—C91K—H91T	107.7
N181—C186—C185	122.3 (6)	C93K—C92K—C91K	113 (3)
N181—C186—H186	118.8	C93K—C92K—H92S	109.0
C185—C186—H186	118.8	C91K—C92K—H92S	109.0
N192—C187—N188	125.1 (6)	C93K—C92K—H92T	109.0
N192—C187—C172	117.4 (5)	C91K—C92K—H92T	109.0
N188—C187—C172	117.4 (6)	H92S—C92K—H92T	107.8
C187—N188—C189	114.9 (5)	C92K—C93K—C94K	112 (2)
N190—C189—N188	125.2 (5)	C92K—C93K—H93S	109.2
N190—C189—C178	118.5 (5)	C94K—C93K—H93S	109.2
N188—C189—C178	116.3 (5)	C92K—C93K—H93T	109.2
C189—N190—C191	114.7 (5)	C94K—C93K—H93T	109.2
N192—C191—N190	125.3 (6)	H93S—C93K—H93T	107.9
N192—C191—C184	115.9 (5)	C95K—C94K—C93K	114 (2)
N190—C191—C184	118.7 (5)	C95K—C94K—H94S	108.7
C187—N192—C191	114.7 (5)	C93K—C94K—H94S	108.7
O217—C201—O216	120.9 (11)	C95K—C94K—H94T	108.7
O217—C201—C202	128.7 (10)	C93K—C94K—H94T	108.7
O216—C201—C202	110.4 (8)	H94S—C94K—H94T	107.6
C201—C202—C213	111.5 (10)	C94K—C95K—C90K	112 (3)
C201—C202—C203	100.2 (7)	C94K—C95K—H95S	109.1
C213—C202—C203	116.5 (8)	C90K—C95K—H95S	109.1
C201—C202—H202	109.4	C94K—C95K—H95T	109.1
C213—C202—H202	109.4	C90K—C95K—H95T	109.1
C203—C202—H202	109.4	H95S—C95K—H95T	107.9
C204—C203—C212	110.1 (7)	C95L—C90L—C91L	108 (2)
C204—C203—C202	120.8 (8)	C95L—C90L—H90U	110.2
C212—C203—C202	100.7 (7)	C91L—C90L—H90U	110.2
C204—C203—H203	108.2	C95L—C90L—H90V	110.2
C212—C203—H203	108.2	C91L—C90L—H90V	110.2
C202—C203—H203	108.2	H90U—C90L—H90V	108.5
C203—C204—C205	106.6 (7)	C92L—C91L—C90L	115 (2)
C203—C204—H20A	110.4	C92L—C91L—H91U	108.6
C205—C204—H20A	110.4	C90L—C91L—H91U	108.6
C203—C204—H20B	110.4	C92L—C91L—H91V	108.6
C205—C204—H20B	110.4	C90L—C91L—H91V	108.6
H20A—C204—H20B	108.6	H91U—C91L—H91V	107.6
C204—C205—C206	113.6 (7)	C91L—C92L—C93L	114 (2)
C204—C205—H20C	108.8	C91L—C92L—H92U	108.8
C206—C205—H20C	108.8	C93L—C92L—H92U	108.8
C204—C205—H20D	108.8	C91L—C92L—H92V	108.8
C206—C205—H20D	108.8	C93L—C92L—H92V	108.8
H20C—C205—H20D	107.7	H92U—C92L—H92V	107.7
C207—C206—C211	112.5 (6)	C94L—C93L—C92L	110 (2)
C207—C206—C205	107.2 (7)	C94L—C93L—H93U	109.7
C211—C206—C205	111.7 (7)	C92L—C93L—H93U	109.7
C207—C206—C214	106.1 (7)	C94L—C93L—H93V	109.7
C211—C206—C214	110.3 (6)	C92L—C93L—H93V	109.7
C205—C206—C214	108.8 (6)	H93U—C93L—H93V	108.2
C208—C207—C206	124.9 (8)	C95L—C94L—C93L	116 (2)
C208—C207—H207	117.6	C95L—C94L—H94U	108.2
C206—C207—H207	117.6	C93L—C94L—H94U	108.2
C207—C208—C209	120.9 (8)	C95L—C94L—H94V	108.2
C207—C208—H208	119.6	C93L—C94L—H94V	108.2
C209—C208—H208	119.6	H94U—C94L—H94V	107.4
O218—C209—C208	121.1 (8)	C90L—C95L—C94L	113 (2)
O218—C209—C210	119.9 (8)	C90L—C95L—H95U	108.9
C208—C209—C210	118.9 (7)	C94L—C95L—H95U	108.9
C211—C210—C215	128.5 (7)	C90L—C95L—H95V	108.9
C211—C210—C209	118.8 (7)	C94L—C95L—H95V	108.9
C215—C210—C209	112.7 (7)	H95U—C95L—H95V	107.7
C210—C211—C212	126.3 (7)	C91M—C90M—C95M	113 (2)
C210—C211—C206	123.9 (7)	C91M—C90M—H90W	109.1
C212—C211—C206	109.7 (6)	C95M—C90M—H90W	109.1
O216—C212—C211	116.2 (7)	C91M—C90M—H90X	109.1
O216—C212—C203	104.9 (6)	C95M—C90M—H90X	109.1
C211—C212—C203	109.7 (6)	H90W—C90M—H90X	107.8
O216—C212—H212	108.6	C92M—C91M—C90M	107.4 (19)
C211—C212—H212	108.6	C92M—C91M—H91W	110.2
C203—C212—H212	108.6	C90M—C91M—H91W	110.2
C202—C213—H21A	109.5	C92M—C91M—H91X	110.2
C202—C213—H21B	109.5	C90M—C91M—H91X	110.2
H21A—C213—H21B	109.5	H91W—C91M—H91X	108.5
C202—C213—H21C	109.5	C91M—C92M—C93M	110 (2)
H21A—C213—H21C	109.5	C91M—C92M—H92W	109.6
H21B—C213—H21C	109.5	C93M—C92M—H92W	109.6
C206—C214—H21D	109.5	C91M—C92M—H92X	109.6
C206—C214—H21E	109.5	C93M—C92M—H92X	109.6
H21D—C214—H21E	109.5	H92W—C92M—H92X	108.1
C206—C214—H21F	109.5	C94M—C93M—C92M	112 (2)
H21D—C214—H21F	109.5	C94M—C93M—H93W	109.2
H21E—C214—H21F	109.5	C92M—C93M—H93W	109.2
C210—C215—H21G	109.5	C94M—C93M—H93X	109.2
C210—C215—H21H	109.5	C92M—C93M—H93X	109.2
H21G—C215—H21H	109.5	H93W—C93M—H93X	107.9
C210—C215—H21I	109.5	C93M—C94M—C95M	104.1 (19)
H21G—C215—H21I	109.5	C93M—C94M—H94W	110.9
H21H—C215—H21I	109.5	C95M—C94M—H94W	110.9
C201—O216—C212	107.9 (7)	C93M—C94M—H94X	110.9
O235—C219—O234	120.8 (8)	C95M—C94M—H94X	110.9
O235—C219—C220	129.4 (8)	H94W—C94M—H94X	109.0
O234—C219—C220	109.8 (7)	C90M—C95M—C94M	109 (2)
C221—C220—C231	116.6 (7)	C90M—C95M—H95W	109.9
C221—C220—C219	100.6 (6)	C94M—C95M—H95W	109.9
C231—C220—C219	112.5 (7)	C90M—C95M—H95X	109.9
C221—C220—H220	108.9	C94M—C95M—H95X	109.9
C231—C220—H220	108.9	H95W—C95M—H95X	108.3
C219—C220—H220	108.9	C95J—C90J—C91J	111 (2)
C222—C221—C220	120.8 (7)	C95J—C90J—H90Y	109.5
C222—C221—C230	109.9 (6)	C91J—C90J—H90Y	109.5
C220—C221—C230	100.6 (6)	C95J—C90J—H90Z	109.5
C222—C221—H221	108.3	C91J—C90J—H90Z	109.5
C220—C221—H221	108.3	H90Y—C90J—H90Z	108.1
C230—C221—H221	108.3	C90J—C91J—C92J	107.0 (17)
C221—C222—C223	107.2 (6)	C90J—C91J—H91Y	110.3
C221—C222—H22A	110.3	C92J—C91J—H91Y	110.3
C223—C222—H22A	110.3	C90J—C91J—H91Z	110.3
C221—C222—H22B	110.3	C92J—C91J—H91Z	110.3
C223—C222—H22B	110.3	H91Y—C91J—H91Z	108.6
H22A—C222—H22B	108.5	C91J—C92J—C93J	112.7 (18)
C222—C223—C224	113.8 (6)	C91J—C92J—H92Y	109.0
C222—C223—H22C	108.8	C93J—C92J—H92Y	109.0
C224—C223—H22C	108.8	C91J—C92J—H92Z	109.0
C222—C223—H22D	108.8	C93J—C92J—H92Z	109.0
C224—C223—H22D	108.8	H92Y—C92J—H92Z	107.8
H22C—C223—H22D	107.7	C94J—C93J—C92J	108 (2)
C225—C224—C229	112.2 (7)	C94J—C93J—H93Y	110.0
C225—C224—C232	105.8 (7)	C92J—C93J—H93Y	110.0
C229—C224—C232	108.7 (6)	C94J—C93J—H93Z	110.0
C225—C224—C223	108.3 (6)	C92J—C93J—H93Z	110.0
C229—C224—C223	112.2 (6)	H93Y—C93J—H93Z	108.4
C232—C224—C223	109.5 (7)	C93J—C94J—C95J	110.3 (18)
C226—C225—C224	123.7 (8)	C93J—C94J—H94Y	109.6
C226—C225—H225	118.2	C95J—C94J—H94Y	109.6
C224—C225—H225	118.2	C93J—C94J—H94Z	109.6
C225—C226—C227	121.8 (7)	C95J—C94J—H94Z	109.6
C225—C226—H226	119.1	H94Y—C94J—H94Z	108.1
C227—C226—H226	119.1	C90J—C95J—C94J	111.4 (19)
O236—C227—C226	120.7 (7)	C90J—C95J—H95Y	109.3
O236—C227—C228	121.3 (8)	C94J—C95J—H95Y	109.3
C226—C227—C228	117.9 (7)	C90J—C95J—H95Z	109.3
C229—C228—C227	118.9 (7)	C94J—C95J—H95Z	109.3
C229—C228—C233	127.3 (7)	H95Y—C95J—H95Z	108.0
C227—C228—C233	113.8 (7)

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

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
C2—H2···O236^xi	0.95	2.32	3.213 (9)	157
C6—H6···O235	0.95	2.38	3.077 (9)	130
C8—H8···I3	0.95	3.23	3.779 (7)	119
C12—H12···I4	0.95	3.16	3.807 (7)	127
C14—H14···I6	0.95	3.07	3.725 (7)	127
C26—H26···I6	0.95	3.19	3.786 (6)	123
C27—H27···I8^xii	0.95	3.28	4.099 (7)	145
C30—H30···I10^xiii	0.95	3.10	3.944 (6)	149
C36—H36···I7	0.95	3.19	3.840 (7)	127
C38—H38···I7^xii	0.95	3.30	4.144 (7)	150
C41—H41···I6^xiii	0.95	3.16	3.735 (7)	121
C42—H42···I6^xiii	0.95	3.27	3.806 (7)	117
C42—H42···N109^iii	0.95	2.63	3.226 (8)	122
C50—H50···I8	0.95	3.17	3.695 (7)	117
C54—H54···O254^xiii	0.95	2.61	3.359 (11)	136
C56—H56···I11	0.95	3.15	3.814 (7)	128
C60—H60···O289^xiv	0.95	2.38	3.274 (11)	158
C66—H66···I23^vi	0.95	3.23	3.860 (7)	126
C74—H74···I16^xi	0.95	3.27	4.132 (7)	152
C77—H77···I14^xv	0.95	3.25	3.789 (7)	118
C78—H78···I14^xv	0.95	3.16	3.758 (7)	122
C78—H78···N55	0.95	2.67	3.268 (8)	121
C80—H80···I14	0.95	3.26	3.827 (7)	120
C81—H81···I15^xi	0.95	3.15	3.968 (7)	146
C83—H83···I11^xv	0.95	3.30	3.980 (6)	130
C86—H86···I16	0.95	3.07	3.760 (8)	131
C98—H98···O218	0.95	2.37	3.029 (9)	126
C99—H99···O218	0.95	2.58	3.123 (9)	117
C102—H102···O217^xi	0.95	2.26	3.016 (10)	136
C104—H104···I18	0.95	3.26	3.879 (7)	125
C108—H108···I17	0.95	3.17	3.762 (9)	122
C110—H110···I9^vii	0.95	3.16	3.812 (6)	128
C114—H114···I10^vii	0.95	3.28	3.855 (7)	121
C122—H122···I17	0.95	3.16	3.751 (8)	122
C123—H123···I21^ix	0.95	3.24	4.079 (8)	148
C126—H126···I3^xv	0.95	3.00	3.808 (7)	143
C132—H132···I22^viii	0.95	3.03	3.722 (9)	131
C134—H134···N7^ix	0.95	2.59	3.218 (9)	124
C134—H134···I17^xvi	0.95	3.04	3.757 (8)	134
C135—H135···I17^xvi	0.95	3.25	3.852 (8)	124
C138—H138···I22^ix	0.95	3.32	4.104 (8)	141
C150—H150···I14	0.95	3.31	3.793 (8)	114
C156—H156···I19	0.95	3.06	3.746 (7)	131
C162—H162···I21	0.95	3.03	3.662 (8)	125
C170—H170···I2^vii	0.95	3.20	4.065 (7)	152
C174—H174···I24^xvii	0.95	3.04	3.796 (6)	137
C176—H176···I24	0.95	3.09	3.740 (7)	127
C177—H177···I1^vii	0.95	3.28	4.039 (7)	138
C179—H179···I19^xvii	0.95	3.12	3.971 (6)	151
C182—H182···I2^x	0.95	3.11	3.713 (7)	123
C202—H202···I11^xviii	1.00	3.24	4.103 (10)	146
C212—H212···I11^xviii	1.00	3.14	4.044 (7)	151
C248—H248···O272^xix	1.00	2.63	3.551 (12)	153
C256—H256···I9	1.00	3.29	4.067 (8)	136

Symmetry codes: (iii) x+1, y, z; (vi) x+1, y, z+1; (vii) x−1, y, z; (viii) x, y−1, z+1; (ix) x, y, z+1; (x) x−1, y+1, z; (xi) x, y+1, z; (xii) x, y−1, z; (xiii) −x+2, y+1/2, −z+1; (xiv) −x+1, y+1/2, −z+1; (xv) −x+1, y−1/2, −z+1; (xvi) −x+1, y−1/2, −z+2; (xvii) −x, y+1/2, −z; (xviii) −x+1, y−3/2, −z+1; (xix) −x+2, y−1/2, −z+1.

(nobiletin)

Crystal data

C61.47H64.79I6.01N12O4.06Zn3	F(000) = 7670
Mr = 1995.85	Dx = 1.722 Mg m^−3
Monoclinic, C2/c	Cu Kα radiation, λ = 1.54184 Å
a = 34.4746 (8) Å	Cell parameters from 13143 reflections
b = 15.0255 (3) Å	θ = 4.2–74.3°
c = 30.1535 (9) Å	µ = 20.40 mm^−1
β = 99.681 (2)°	T = 100 K
V = 15397.0 (7) Å^3	Block, yellow
Z = 8	0.18 × 0.14 × 0.07 mm

Data collection

SuperNova, Dual, Cu at zero, AtlasS2 diffractometer	15886 independent reflections
Radiation source: sealed X-ray tube, SuperNova (Cu) X-ray Source	14374 reflections with I > 2σ(I)
Mirror monochromator	Rint = 0.033
Detector resolution: 5.2332 pixels mm^-1	θmax = 76.2°, θmin = 3.5°
ω scans	h = −43→39
Absorption correction: gaussian CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) 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→18
Tmin = 0.091, Tmax = 0.303	l = −33→37
40991 measured reflections

Refinement

Refinement on F^2	Primary atom site location: iterative
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.081	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.214	H-atom parameters constrained
S = 1.20	w = 1/[σ^2(Fo^2) + (0.0563P)^2 + 291.9056P] where P = (Fo^2 + 2Fc^2)/3
15886 reflections	(Δ/σ)max = 0.001
1132 parameters	Δρmax = 1.00 e Å^−3
431 restraints	Δρmin = −0.96 e Å^−3

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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
Zn1	0.36863 (5)	0.59477 (10)	0.44686 (6)	0.0721 (5)
Zn3	0.58275 (4)	1.12515 (8)	0.09529 (4)	0.0462 (3)
N101	0.4139 (3)	0.5048 (6)	0.4500 (3)	0.058 (2)
C102	0.4282 (5)	0.4886 (13)	0.4131 (6)	0.110 (7)
H102	0.4163	0.5182	0.3864	0.132*
C103	0.4585 (5)	0.4327 (13)	0.4104 (5)	0.100 (6)
H103	0.4664	0.4204	0.3823	0.120*
C104	0.4778 (3)	0.3938 (6)	0.4499 (3)	0.049 (2)
C105	0.4627 (3)	0.4065 (7)	0.4877 (4)	0.055 (2)
H105	0.4738	0.3768	0.5146	0.066*
C106	0.4308 (3)	0.4631 (7)	0.4873 (4)	0.060 (3)
H106	0.4207	0.4724	0.5144	0.072*
N111	0.6375 (3)	0.3447 (5)	0.3180 (3)	0.054 (2)
C112	0.6126 (5)	0.4045 (10)	0.3273 (6)	0.097 (6)
H112	0.6120	0.4612	0.3133	0.117*
C113	0.5871 (5)	0.3880 (11)	0.3566 (6)	0.106 (7)
H113	0.5680	0.4314	0.3606	0.127*
C114	0.5888 (3)	0.3115 (7)	0.3798 (3)	0.048 (2)
C115	0.6171 (6)	0.2567 (10)	0.3749 (7)	0.123 (8)
H115	0.6210	0.2041	0.3926	0.148*
C116	0.6409 (6)	0.2754 (10)	0.3443 (8)	0.135 (10)
H116	0.6616	0.2348	0.3420	0.162*
N121	0.5667 (2)	−0.0208 (5)	0.5508 (3)	0.0464 (17)
C122	0.5897 (5)	0.0023 (10)	0.5220 (6)	0.104 (6)
H122	0.6116	−0.0350	0.5200	0.125*
C123	0.5846 (5)	0.0754 (10)	0.4949 (6)	0.103 (7)
H123	0.6022	0.0886	0.4747	0.124*
C124	0.5523 (3)	0.1303 (6)	0.4980 (3)	0.046 (2)
C125	0.5278 (3)	0.1064 (7)	0.5270 (3)	0.048 (2)
H125	0.5054	0.1417	0.5295	0.057*
C126	0.5356 (3)	0.0318 (7)	0.5520 (4)	0.054 (2)
H126	0.5179	0.0159	0.5717	0.065*
C131	0.5122 (3)	0.3346 (6)	0.4472 (3)	0.0430 (19)
N132	0.5342 (3)	0.3543 (5)	0.4167 (3)	0.0490 (18)
C133	0.5631 (3)	0.2964 (6)	0.4143 (3)	0.0435 (19)
N134	0.5702 (2)	0.2222 (5)	0.4392 (3)	0.0424 (16)
C135	0.5467 (2)	0.2108 (6)	0.4700 (3)	0.0389 (17)
N136	0.5173 (2)	0.2657 (5)	0.4764 (3)	0.0421 (16)
N141	0.6848 (3)	0.4984 (5)	0.2774 (3)	0.054 (2)
C142	0.6636 (4)	0.5529 (7)	0.2492 (5)	0.071 (4)
H142	0.6439	0.5285	0.2266	0.086*
C143	0.6686 (4)	0.6447 (6)	0.2509 (4)	0.063 (3)
H143	0.6526	0.6822	0.2299	0.075*
C144	0.6971 (3)	0.6801 (6)	0.2832 (4)	0.048 (2)
C145	0.7192 (4)	0.6220 (7)	0.3123 (5)	0.067 (3)
H145	0.7397	0.6439	0.3346	0.081*
C146	0.7115 (4)	0.5330 (8)	0.3093 (5)	0.068 (3)
H146	0.7260	0.4943	0.3309	0.082*
N151	0.6218 (2)	1.0547 (5)	0.1427 (3)	0.0468 (18)
C152	0.6511 (3)	1.0935 (6)	0.1699 (4)	0.052 (2)
H152	0.6568	1.1542	0.1649	0.063*
C153	0.6739 (3)	1.0493 (6)	0.2054 (3)	0.051 (2)
H153	0.6944	1.0795	0.2246	0.061*
C154	0.6665 (3)	0.9617 (6)	0.2124 (3)	0.0416 (19)
C155	0.6362 (4)	0.9200 (7)	0.1837 (5)	0.076 (4)
H155	0.6312	0.8583	0.1867	0.092*
C156	0.6136 (4)	0.9696 (7)	0.1509 (5)	0.079 (4)
H156	0.5913	0.9426	0.1333	0.095*
N161	0.8259 (3)	1.0320 (6)	0.4016 (3)	0.058 (2)
C162	0.8045 (4)	1.0757 (7)	0.3673 (4)	0.071 (4)
H162	0.8094	1.1373	0.3637	0.085*
C163	0.7756 (3)	1.0352 (6)	0.3371 (4)	0.059 (3)
H163	0.7607	1.0685	0.3134	0.071*
C164	0.7684 (3)	0.9448 (6)	0.3418 (3)	0.045 (2)
C165	0.7903 (3)	0.8994 (7)	0.3775 (4)	0.055 (2)
H165	0.7862	0.8377	0.3819	0.066*
C166	0.8185 (4)	0.9465 (7)	0.4069 (4)	0.060 (3)
H166	0.8331	0.9159	0.4318	0.072*
C171	0.7034 (3)	0.7795 (6)	0.2847 (4)	0.046 (2)
N172	0.6807 (2)	0.8237 (4)	0.2524 (3)	0.0428 (17)
C173	0.6896 (3)	0.9101 (6)	0.2492 (3)	0.0428 (19)
N174	0.7180 (2)	0.9515 (5)	0.2766 (3)	0.0413 (16)
C175	0.7376 (3)	0.9018 (6)	0.3097 (3)	0.0411 (18)
N176	0.7315 (2)	0.8123 (4)	0.3142 (3)	0.0423 (16)
C201	0.5573 (6)	0.7865 (13)	0.2416 (7)	0.047 (4)	0.508 (6)
C202	0.5669 (7)	0.7034 (16)	0.2626 (8)	0.062 (6)	0.508 (6)
H202	0.5556	0.6509	0.2484	0.075*	0.508 (6)
C203	0.5920 (8)	0.6963 (15)	0.3030 (8)	0.064 (6)	0.508 (6)
O206	0.5721 (5)	0.8590 (9)	0.2605 (5)	0.059 (4)	0.508 (6)
C204	0.6102 (8)	0.7827 (16)	0.3234 (9)	0.065 (6)	0.508 (6)
C205	0.5983 (6)	0.8583 (12)	0.2995 (7)	0.046 (4)	0.508 (6)
C207	0.6097 (7)	0.9436 (15)	0.3121 (10)	0.067 (6)	0.508 (6)
C208	0.6395 (9)	0.945 (2)	0.3580 (9)	0.076 (7)	0.508 (6)
C209	0.6504 (8)	0.8727 (19)	0.3778 (10)	0.073 (7)	0.508 (6)
C210	0.6380 (7)	0.7868 (17)	0.3641 (9)	0.068 (6)	0.508 (6)
C211	0.5309 (6)	0.7958 (14)	0.2000 (8)	0.050 (5)	0.508 (6)
C212	0.5162 (6)	0.8824 (13)	0.1838 (9)	0.060 (6)	0.508 (6)
H212	0.5263	0.9338	0.2001	0.072*	0.508 (6)
C213	0.4889 (10)	0.8930 (18)	0.1465 (10)	0.082 (8)	0.508 (6)
H213	0.4791	0.9509	0.1383	0.098*	0.508 (6)
C214	0.4745 (6)	0.8190 (17)	0.1194 (8)	0.060 (5)	0.508 (6)
C215	0.4898 (6)	0.7347 (14)	0.1339 (7)	0.050 (4)	0.508 (6)
C216	0.5141 (7)	0.7266 (15)	0.1724 (8)	0.058 (5)	0.508 (6)
H216	0.5209	0.6678	0.1823	0.070*	0.508 (6)
O217	0.5999 (7)	0.6211 (11)	0.3215 (7)	0.094 (7)	0.508 (6)
O218	0.6041 (7)	1.0158 (12)	0.2910 (8)	0.085 (6)	0.508 (6)
C219	0.5652 (10)	1.059 (3)	0.2902 (16)	0.119 (15)	0.508 (6)
H21A	0.5640	1.1142	0.2730	0.178*	0.508 (6)
H21B	0.5443	1.0184	0.2761	0.178*	0.508 (6)
H21C	0.5615	1.0717	0.3211	0.178*	0.508 (6)
O220	0.6479 (7)	1.0347 (13)	0.3713 (8)	0.090 (6)	0.508 (6)
C221	0.6849 (8)	1.0611 (19)	0.3772 (14)	0.096 (11)	0.508 (6)
H22A	0.6864	1.1238	0.3863	0.144*	0.508 (6)
H22B	0.7006	1.0249	0.4007	0.144*	0.508 (6)
H22C	0.6952	1.0543	0.3490	0.144*	0.508 (6)
O222	0.6762 (7)	0.8809 (17)	0.4186 (10)	0.123 (10)	0.508 (6)
C223	0.7088 (14)	0.822 (4)	0.4337 (13)	0.18 (3)	0.508 (6)
H22D	0.7225	0.8415	0.4632	0.275*	0.508 (6)
H22E	0.6990	0.7613	0.4359	0.275*	0.508 (6)
H22F	0.7271	0.8233	0.4121	0.275*	0.508 (6)
O224	0.6507 (6)	0.7130 (14)	0.3852 (6)	0.082 (6)	0.508 (6)
C225	0.6301 (10)	0.672 (3)	0.4177 (13)	0.105 (11)	0.508 (6)
H22G	0.6441	0.6183	0.4296	0.158*	0.508 (6)
H22H	0.6288	0.7140	0.4423	0.158*	0.508 (6)
H22I	0.6033	0.6566	0.4032	0.158*	0.508 (6)
O226	0.4490 (5)	0.8251 (10)	0.0824 (5)	0.066 (4)	0.508 (6)
C227	0.4319 (9)	0.9101 (18)	0.0688 (10)	0.079 (7)	0.508 (6)
H22J	0.4135	0.9035	0.0405	0.119*	0.508 (6)
H22K	0.4179	0.9328	0.0922	0.119*	0.508 (6)
H22L	0.4528	0.9520	0.0646	0.119*	0.508 (6)
O228	0.4746 (5)	0.6699 (10)	0.1041 (5)	0.065 (4)	0.508 (6)
C229	0.4813 (13)	0.5865 (17)	0.1163 (9)	0.108 (14)	0.508 (6)
H22M	0.4690	0.5471	0.0921	0.162*	0.508 (6)
H22N	0.5098	0.5757	0.1224	0.162*	0.508 (6)
H22O	0.4703	0.5747	0.1436	0.162*	0.508 (6)
I11A	0.3960 (3)	0.7235 (5)	0.3982 (4)	0.0716 (18)	0.48 (3)
I12A	0.3482 (2)	0.6124 (12)	0.5174 (4)	0.088 (3)	0.48 (3)
Zn2A	0.6717 (3)	0.3605 (5)	0.2694 (3)	0.0478 (13)	0.68 (3)
I21A	0.73327 (14)	0.2663 (5)	0.2938 (3)	0.0762 (12)	0.68 (3)
I22A	0.62992 (18)	0.3401 (3)	0.19280 (12)	0.0776 (10)	0.68 (3)
I31A	0.52413 (11)	1.1535 (4)	0.13571 (13)	0.0543 (6)	0.85 (2)
I32A	0.61963 (19)	1.2353 (3)	0.05501 (12)	0.0593 (6)	0.85 (2)
I11B	0.3849 (5)	0.7304 (6)	0.4123 (7)	0.070 (4)	0.27 (3)
I12B	0.3442 (5)	0.5835 (8)	0.5260 (4)	0.073 (3)	0.27 (3)
Zn2B	0.6777 (8)	0.3672 (15)	0.2757 (9)	0.084 (6)	0.32 (3)
I21B	0.7384 (5)	0.2851 (8)	0.3091 (9)	0.093 (3)	0.32 (3)
I22B	0.6373 (5)	0.3378 (7)	0.1973 (5)	0.101 (3)	0.32 (3)
I31B	0.5302 (7)	1.1740 (14)	0.1288 (7)	0.053 (3)	0.15 (2)
I32B	0.6321 (9)	1.2205 (11)	0.0556 (5)	0.053 (4)	0.15 (2)
I11C	0.3821 (7)	0.7432 (10)	0.4210 (12)	0.139 (8)	0.25 (3)
I12C	0.3426 (6)	0.560 (3)	0.5275 (8)	0.129 (8)	0.25 (3)
C90A	0.5073 (19)	0.307 (2)	0.243 (2)	0.166 (16)	0.5
H90A	0.5298	0.2953	0.2677	0.199*	0.5
H90B	0.4994	0.2504	0.2280	0.199*	0.5
C91A	0.5205 (17)	0.372 (3)	0.2095 (16)	0.160 (15)	0.5
H91A	0.5000	0.3742	0.1822	0.193*	0.5
H91B	0.5449	0.3494	0.2005	0.193*	0.5
C92A	0.5280 (16)	0.468 (3)	0.227 (2)	0.192 (17)	0.5
H92A	0.5360	0.5064	0.2040	0.230*	0.5
H92B	0.5493	0.4680	0.2540	0.230*	0.5
C93A	0.4894 (16)	0.503 (2)	0.241 (2)	0.177 (16)	0.5
H93A	0.4930	0.5645	0.2521	0.213*	0.5
H93B	0.4681	0.5022	0.2144	0.213*	0.5
C94A	0.4782 (18)	0.442 (3)	0.2780 (19)	0.168 (15)	0.5
H94A	0.4991	0.4460	0.3048	0.202*	0.5
H94B	0.4535	0.4644	0.2866	0.202*	0.5
C95A	0.4726 (16)	0.344 (3)	0.2642 (19)	0.161 (15)	0.5
H95A	0.4480	0.3381	0.2421	0.193*	0.5
H95B	0.4697	0.3083	0.2909	0.193*	0.5
C90C	0.598 (2)	1.072 (5)	0.272 (2)	0.29 (3)	0.492 (6)
H90C	0.6013	1.0315	0.2474	0.352*	0.492 (6)
H90D	0.5959	1.1335	0.2601	0.352*	0.492 (6)
C91C	0.6345 (19)	1.066 (6)	0.308 (3)	0.30 (3)	0.492 (6)
H91C	0.6366	1.1218	0.3261	0.361*	0.492 (6)
H91D	0.6578	1.0633	0.2930	0.361*	0.492 (6)
C92C	0.6358 (19)	0.987 (6)	0.340 (3)	0.33 (3)	0.492 (6)
H92C	0.6588	0.9924	0.3647	0.394*	0.492 (6)
H92D	0.6383	0.9309	0.3239	0.394*	0.492 (6)
C93C	0.597 (3)	0.987 (6)	0.360 (2)	0.35 (3)	0.492 (6)
H93C	0.5979	0.9401	0.3836	0.425*	0.492 (6)
H93D	0.5931	1.0453	0.3741	0.425*	0.492 (6)
C94C	0.564 (2)	0.968 (5)	0.320 (3)	0.35 (3)	0.492 (6)
H94C	0.5697	0.9142	0.3040	0.426*	0.492 (6)
H94D	0.5385	0.9580	0.3315	0.426*	0.492 (6)
C95C	0.5596 (17)	1.049 (7)	0.289 (3)	0.34 (3)	0.492 (6)
H95C	0.5391	1.0367	0.2622	0.407*	0.492 (6)
H95D	0.5509	1.1012	0.3045	0.407*	0.492 (6)
C90D	0.526 (3)	0.801 (6)	0.163 (3)	0.29 (3)	0.492 (6)
H90E	0.5404	0.8424	0.1466	0.346*	0.492 (6)
H90F	0.4971	0.8100	0.1521	0.346*	0.492 (6)
C91D	0.537 (3)	0.704 (6)	0.153 (2)	0.32 (3)	0.492 (6)
H91E	0.5645	0.7024	0.1487	0.382*	0.492 (6)
H91F	0.5200	0.6832	0.1253	0.382*	0.492 (6)
C92D	0.531 (2)	0.643 (4)	0.192 (3)	0.33 (3)	0.492 (6)
H92E	0.5344	0.5799	0.1838	0.399*	0.492 (6)
H92F	0.5047	0.6505	0.1999	0.399*	0.492 (6)
C93D	0.563 (3)	0.666 (6)	0.234 (3)	0.32 (3)	0.492 (6)
H93E	0.5870	0.6320	0.2323	0.386*	0.492 (6)
H93F	0.5528	0.6478	0.2615	0.386*	0.492 (6)
C94D	0.571 (2)	0.766 (7)	0.235 (2)	0.31 (3)	0.492 (6)
H94E	0.5793	0.7852	0.2668	0.366*	0.492 (6)
H94F	0.5936	0.7782	0.2190	0.366*	0.492 (6)
C95D	0.535 (3)	0.818 (5)	0.213 (3)	0.30 (3)	0.492 (6)
H95E	0.5401	0.8829	0.2186	0.361*	0.492 (6)
H95F	0.5124	0.8015	0.2276	0.361*	0.492 (6)
C90E	0.7084 (19)	1.040 (4)	0.5776 (19)	0.22 (2)	0.492 (6)
H90G	0.7093	1.0065	0.6061	0.270*	0.492 (6)
H90H	0.6823	1.0686	0.5699	0.270*	0.492 (6)
C91E	0.716 (2)	0.977 (3)	0.540 (2)	0.26 (2)	0.492 (6)
H91G	0.7392	0.9393	0.5499	0.314*	0.492 (6)
H91H	0.6928	0.9374	0.5306	0.314*	0.492 (6)
C92E	0.723 (2)	1.035 (4)	0.4994 (18)	0.27 (2)	0.492 (6)
H92G	0.7511	1.0380	0.4984	0.324*	0.492 (6)
H92H	0.7094	1.0071	0.4710	0.324*	0.492 (6)
C93E	0.7062 (18)	1.128 (4)	0.5040 (18)	0.23 (2)	0.492 (6)
H93G	0.6783	1.1239	0.5079	0.281*	0.492 (6)
H93H	0.7073	1.1623	0.4761	0.281*	0.492 (6)
C94E	0.730 (2)	1.178 (3)	0.544 (2)	0.24 (2)	0.492 (6)
H94G	0.7133	1.2258	0.5543	0.284*	0.492 (6)
H94H	0.7534	1.2054	0.5357	0.284*	0.492 (6)
C95E	0.7415 (18)	1.111 (4)	0.5825 (17)	0.24 (2)	0.492 (6)
H95G	0.7440	1.1405	0.6121	0.283*	0.492 (6)
H95H	0.7670	1.0825	0.5800	0.283*	0.492 (6)
C90F	0.655 (4)	0.708 (15)	0.431 (4)	0.58 (6)	0.492 (6)
H90I	0.6771	0.7511	0.4375	0.691*	0.492 (6)
H90J	0.6553	0.6700	0.4578	0.691*	0.492 (6)
C91F	0.660 (3)	0.650 (10)	0.390 (7)	0.57 (6)	0.492 (6)
H91I	0.6590	0.5863	0.3979	0.687*	0.492 (6)
H91J	0.6863	0.6618	0.3815	0.687*	0.492 (6)
C92F	0.627 (6)	0.674 (9)	0.351 (3)	0.57 (6)	0.492 (6)
H92I	0.6268	0.7386	0.3455	0.689*	0.492 (6)
H92J	0.6319	0.6434	0.3231	0.689*	0.492 (6)
C93F	0.588 (4)	0.643 (10)	0.363 (6)	0.57 (6)	0.492 (6)
H93I	0.5877	0.5782	0.3677	0.689*	0.492 (6)
H93J	0.5659	0.6579	0.3379	0.689*	0.492 (6)
C94F	0.581 (3)	0.692 (14)	0.406 (6)	0.57 (6)	0.492 (6)
H94I	0.5560	0.7248	0.4008	0.688*	0.492 (6)
H94J	0.5806	0.6486	0.4306	0.688*	0.492 (6)
C95F	0.616 (6)	0.758 (7)	0.420 (4)	0.58 (6)	0.492 (6)
H95I	0.6110	0.7927	0.4460	0.692*	0.492 (6)
H95J	0.6167	0.7997	0.3945	0.692*	0.492 (6)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Zn1	0.0586 (9)	0.0520 (8)	0.0927 (12)	0.0166 (7)	−0.0246 (8)	−0.0255 (8)
Zn3	0.0610 (8)	0.0298 (5)	0.0435 (6)	0.0017 (5)	−0.0036 (5)	−0.0025 (5)
N101	0.054 (5)	0.051 (5)	0.064 (5)	0.014 (4)	−0.002 (4)	0.007 (4)
C102	0.111 (12)	0.138 (15)	0.086 (10)	0.076 (12)	0.032 (9)	0.061 (10)
C103	0.107 (12)	0.133 (14)	0.061 (8)	0.063 (11)	0.015 (8)	0.030 (9)
C104	0.053 (5)	0.038 (5)	0.053 (5)	0.004 (4)	0.003 (4)	0.006 (4)
C105	0.054 (6)	0.058 (6)	0.049 (5)	0.012 (5)	−0.003 (4)	−0.003 (5)
C106	0.064 (7)	0.055 (6)	0.059 (6)	0.017 (5)	0.001 (5)	−0.006 (5)
N111	0.061 (5)	0.032 (4)	0.072 (6)	0.001 (4)	0.018 (4)	0.005 (4)
C112	0.110 (12)	0.076 (9)	0.118 (13)	0.034 (8)	0.057 (10)	0.058 (9)
C113	0.098 (11)	0.107 (12)	0.129 (13)	0.061 (10)	0.065 (10)	0.075 (11)
C114	0.046 (5)	0.046 (5)	0.053 (5)	−0.007 (4)	0.010 (4)	0.003 (4)
C115	0.160 (17)	0.074 (9)	0.167 (17)	0.061 (10)	0.121 (15)	0.074 (11)
C116	0.169 (18)	0.069 (9)	0.21 (2)	0.064 (11)	0.147 (18)	0.073 (12)
N121	0.052 (4)	0.042 (4)	0.046 (4)	0.012 (3)	0.012 (3)	0.006 (3)
C122	0.126 (13)	0.079 (9)	0.129 (13)	0.063 (9)	0.081 (11)	0.056 (9)
C123	0.113 (12)	0.092 (10)	0.128 (13)	0.062 (9)	0.088 (11)	0.068 (10)
C124	0.049 (5)	0.039 (4)	0.047 (5)	0.005 (4)	0.000 (4)	0.002 (4)
C125	0.037 (4)	0.048 (5)	0.057 (5)	0.007 (4)	0.004 (4)	0.012 (4)
C126	0.049 (5)	0.054 (6)	0.057 (6)	0.001 (4)	0.005 (4)	0.016 (5)
C131	0.043 (5)	0.038 (4)	0.045 (5)	0.002 (4)	−0.002 (4)	0.007 (4)
N132	0.055 (5)	0.039 (4)	0.051 (4)	−0.001 (3)	0.005 (4)	0.006 (3)
C133	0.038 (4)	0.039 (4)	0.050 (5)	−0.006 (4)	−0.001 (4)	0.003 (4)
N134	0.042 (4)	0.035 (4)	0.049 (4)	0.001 (3)	0.002 (3)	0.007 (3)
C135	0.034 (4)	0.037 (4)	0.043 (4)	0.003 (3)	0.000 (3)	0.003 (3)
N136	0.043 (4)	0.039 (4)	0.042 (4)	0.001 (3)	0.001 (3)	0.005 (3)
N141	0.064 (5)	0.027 (4)	0.072 (6)	−0.005 (3)	0.017 (4)	0.006 (4)
C142	0.081 (8)	0.034 (5)	0.090 (9)	−0.007 (5)	−0.013 (7)	0.006 (5)
C143	0.075 (7)	0.027 (4)	0.077 (7)	0.001 (4)	−0.015 (6)	0.010 (4)
C144	0.043 (5)	0.031 (4)	0.069 (6)	0.002 (4)	0.006 (4)	0.008 (4)
C145	0.062 (7)	0.035 (5)	0.099 (9)	0.001 (5)	−0.005 (6)	0.016 (5)
C146	0.066 (7)	0.047 (6)	0.084 (8)	0.003 (5)	−0.007 (6)	0.021 (6)
N151	0.053 (4)	0.023 (3)	0.058 (5)	0.004 (3)	−0.006 (4)	−0.001 (3)
C152	0.057 (6)	0.027 (4)	0.065 (6)	−0.005 (4)	−0.011 (5)	−0.001 (4)
C153	0.062 (6)	0.031 (4)	0.054 (5)	0.001 (4)	−0.006 (4)	0.002 (4)
C154	0.037 (4)	0.033 (4)	0.050 (5)	−0.002 (3)	−0.006 (4)	−0.001 (4)
C155	0.082 (8)	0.029 (5)	0.098 (9)	−0.010 (5)	−0.042 (7)	0.012 (5)
C156	0.090 (9)	0.036 (5)	0.089 (9)	−0.013 (5)	−0.045 (7)	0.011 (5)
N161	0.056 (5)	0.040 (4)	0.069 (6)	0.010 (4)	−0.016 (4)	−0.011 (4)
C162	0.071 (7)	0.040 (5)	0.086 (8)	0.007 (5)	−0.033 (6)	−0.003 (5)
C163	0.058 (6)	0.025 (4)	0.084 (8)	0.005 (4)	−0.019 (5)	−0.001 (4)
C164	0.047 (5)	0.032 (4)	0.052 (5)	0.006 (4)	−0.003 (4)	−0.002 (4)
C165	0.063 (6)	0.035 (5)	0.064 (6)	0.012 (4)	−0.001 (5)	−0.002 (4)
C166	0.073 (7)	0.039 (5)	0.062 (6)	0.015 (5)	−0.006 (5)	0.000 (4)
C171	0.048 (5)	0.026 (4)	0.064 (6)	0.002 (4)	0.012 (4)	0.004 (4)
N172	0.042 (4)	0.022 (3)	0.063 (5)	0.000 (3)	0.004 (3)	0.002 (3)
C173	0.038 (4)	0.029 (4)	0.059 (5)	0.002 (3)	0.002 (4)	0.001 (4)
N174	0.036 (4)	0.027 (3)	0.057 (4)	0.005 (3)	−0.004 (3)	0.002 (3)
C175	0.040 (4)	0.031 (4)	0.052 (5)	0.002 (3)	0.006 (4)	0.000 (4)
N176	0.043 (4)	0.024 (3)	0.060 (5)	0.004 (3)	0.007 (3)	0.005 (3)
C201	0.045 (10)	0.049 (10)	0.050 (10)	−0.009 (8)	0.017 (8)	−0.010 (8)
C202	0.060 (13)	0.058 (12)	0.072 (14)	−0.002 (10)	0.020 (11)	−0.016 (11)
C203	0.079 (15)	0.047 (11)	0.066 (14)	0.003 (11)	0.010 (11)	−0.015 (10)
O206	0.067 (9)	0.043 (7)	0.069 (9)	0.004 (7)	0.018 (7)	0.008 (7)
C204	0.074 (15)	0.057 (12)	0.074 (15)	−0.005 (11)	0.039 (12)	0.001 (11)
C205	0.050 (10)	0.033 (8)	0.058 (11)	−0.006 (7)	0.020 (8)	0.000 (8)
C207	0.063 (14)	0.048 (12)	0.098 (18)	0.001 (10)	0.038 (13)	−0.014 (12)
C208	0.087 (18)	0.081 (18)	0.067 (15)	−0.017 (15)	0.036 (14)	−0.022 (14)
C209	0.063 (14)	0.071 (16)	0.086 (18)	−0.002 (12)	0.012 (13)	−0.024 (14)
C210	0.065 (14)	0.060 (13)	0.074 (15)	0.013 (11)	−0.001 (11)	−0.018 (12)
C211	0.039 (9)	0.048 (10)	0.066 (12)	−0.014 (8)	0.019 (8)	−0.020 (9)
C212	0.048 (11)	0.035 (9)	0.089 (16)	0.012 (8)	−0.011 (10)	0.003 (10)
C213	0.11 (2)	0.054 (14)	0.081 (18)	0.001 (14)	0.017 (16)	0.022 (13)
C214	0.049 (11)	0.072 (14)	0.062 (13)	0.014 (10)	0.015 (9)	0.020 (11)
C215	0.049 (10)	0.049 (10)	0.056 (11)	0.001 (8)	0.017 (9)	0.005 (9)
C216	0.069 (13)	0.047 (11)	0.062 (13)	0.007 (10)	0.018 (10)	0.002 (9)
O217	0.128 (17)	0.038 (8)	0.102 (15)	0.021 (9)	−0.017 (13)	0.002 (9)
O218	0.102 (14)	0.054 (10)	0.110 (15)	−0.010 (9)	0.050 (13)	−0.005 (10)
C219	0.09 (2)	0.11 (3)	0.14 (3)	0.06 (2)	−0.02 (2)	−0.04 (2)
O220	0.104 (15)	0.062 (11)	0.101 (15)	0.017 (10)	0.011 (12)	−0.015 (10)
C221	0.064 (16)	0.057 (15)	0.17 (3)	−0.013 (12)	0.036 (19)	−0.024 (18)
O222	0.087 (14)	0.106 (17)	0.16 (2)	0.006 (12)	−0.019 (15)	−0.041 (16)
C223	0.19 (4)	0.25 (5)	0.10 (3)	0.13 (4)	−0.01 (3)	−0.07 (3)
O224	0.101 (14)	0.095 (14)	0.052 (9)	0.029 (11)	0.014 (9)	−0.009 (9)
C225	0.08 (2)	0.12 (3)	0.11 (3)	0.000 (19)	−0.015 (18)	0.02 (2)
O226	0.086 (11)	0.052 (8)	0.059 (9)	−0.001 (8)	0.009 (8)	0.007 (7)
C227	0.079 (17)	0.065 (15)	0.091 (19)	0.018 (13)	0.007 (14)	0.006 (14)
O228	0.090 (12)	0.051 (8)	0.053 (8)	−0.003 (8)	0.006 (8)	−0.005 (7)
C229	0.22 (4)	0.052 (14)	0.047 (13)	0.02 (2)	0.002 (18)	−0.001 (11)
I11A	0.067 (2)	0.0418 (18)	0.097 (3)	0.0015 (15)	−0.014 (2)	0.0012 (17)
I12A	0.0562 (14)	0.131 (7)	0.074 (3)	0.005 (3)	0.0015 (15)	−0.040 (4)
Zn2A	0.064 (2)	0.022 (2)	0.061 (2)	0.0003 (18)	0.0207 (17)	0.0063 (13)
I21A	0.0802 (12)	0.0349 (16)	0.126 (3)	0.0179 (11)	0.0531 (15)	0.0246 (13)
I22A	0.133 (2)	0.0430 (13)	0.0550 (15)	−0.0124 (14)	0.0112 (18)	−0.0060 (9)
I31A	0.0660 (9)	0.0451 (13)	0.0511 (9)	0.0125 (8)	0.0075 (7)	−0.0003 (8)
I32A	0.0792 (16)	0.0374 (9)	0.0591 (7)	−0.0081 (10)	0.0055 (9)	0.0021 (7)
I11B	0.069 (5)	0.025 (3)	0.110 (7)	0.002 (3)	−0.003 (5)	−0.014 (3)
I12B	0.084 (6)	0.065 (6)	0.062 (4)	0.022 (4)	−0.013 (3)	−0.013 (4)
Zn2B	0.097 (11)	0.032 (4)	0.140 (14)	−0.016 (5)	0.071 (10)	−0.004 (6)
I21B	0.106 (5)	0.032 (3)	0.158 (9)	0.023 (3)	0.074 (6)	0.021 (4)
I22B	0.139 (5)	0.064 (4)	0.121 (6)	−0.053 (4)	0.083 (5)	−0.043 (4)
I31B	0.069 (6)	0.039 (5)	0.046 (4)	0.004 (4)	−0.006 (3)	0.008 (3)
I32B	0.075 (8)	0.024 (4)	0.047 (3)	−0.008 (4)	−0.023 (4)	0.000 (3)
I11C	0.090 (7)	0.034 (3)	0.254 (18)	0.018 (3)	−0.079 (10)	−0.037 (6)
I12C	0.079 (5)	0.172 (19)	0.129 (9)	0.035 (8)	0.001 (5)	−0.095 (11)
C90A	0.18 (3)	0.17 (3)	0.17 (3)	−0.02 (3)	0.08 (3)	−0.04 (3)
C91A	0.17 (3)	0.17 (3)	0.15 (3)	−0.03 (3)	0.07 (2)	−0.07 (3)
C92A	0.18 (3)	0.22 (3)	0.18 (3)	−0.01 (3)	0.03 (3)	−0.09 (3)
C93A	0.18 (3)	0.19 (3)	0.18 (3)	−0.02 (3)	0.07 (3)	−0.07 (3)
C94A	0.17 (3)	0.16 (3)	0.19 (3)	−0.03 (3)	0.07 (3)	−0.02 (3)
C95A	0.16 (3)	0.17 (3)	0.17 (3)	−0.05 (3)	0.09 (2)	0.02 (3)
C90C	0.30 (4)	0.36 (5)	0.29 (4)	−0.05 (4)	0.26 (4)	−0.02 (4)
C91C	0.30 (5)	0.35 (5)	0.31 (5)	−0.07 (4)	0.22 (4)	−0.04 (4)
C92C	0.33 (5)	0.38 (5)	0.33 (5)	−0.07 (4)	0.19 (4)	−0.02 (4)
C93C	0.34 (5)	0.39 (5)	0.36 (5)	−0.05 (4)	0.15 (4)	−0.02 (4)
C94C	0.35 (5)	0.39 (5)	0.35 (5)	−0.05 (4)	0.16 (4)	0.01 (4)
C95C	0.34 (5)	0.38 (5)	0.34 (5)	−0.04 (4)	0.19 (4)	−0.02 (4)
C90D	0.29 (4)	0.31 (5)	0.29 (5)	0.00 (4)	0.13 (4)	−0.02 (4)
C91D	0.33 (5)	0.34 (5)	0.31 (5)	−0.01 (4)	0.11 (4)	−0.01 (4)
C92D	0.34 (5)	0.35 (5)	0.32 (5)	−0.01 (4)	0.10 (4)	0.00 (4)
C93D	0.31 (5)	0.33 (5)	0.33 (5)	−0.02 (4)	0.09 (4)	−0.01 (4)
C94D	0.29 (5)	0.31 (5)	0.33 (5)	−0.01 (4)	0.11 (4)	−0.01 (4)
C95D	0.30 (5)	0.32 (5)	0.31 (5)	−0.01 (4)	0.12 (4)	−0.02 (4)
C90E	0.21 (4)	0.31 (4)	0.17 (3)	−0.04 (3)	0.09 (3)	0.01 (3)
C91E	0.27 (4)	0.31 (4)	0.22 (4)	−0.06 (4)	0.06 (4)	0.03 (3)
C92E	0.28 (4)	0.32 (4)	0.22 (4)	−0.01 (4)	0.04 (4)	0.02 (4)
C93E	0.24 (4)	0.27 (4)	0.20 (4)	0.07 (3)	0.05 (3)	−0.01 (3)
C94E	0.23 (4)	0.27 (4)	0.21 (4)	0.10 (3)	0.05 (3)	0.02 (3)
C95E	0.25 (4)	0.30 (4)	0.17 (3)	0.03 (3)	0.08 (3)	0.01 (3)
C90F	0.61 (7)	0.58 (7)	0.55 (7)	0.01 (5)	0.14 (5)	−0.01 (5)
C91F	0.61 (7)	0.58 (7)	0.55 (7)	0.02 (5)	0.15 (5)	−0.02 (5)
C92F	0.60 (7)	0.58 (7)	0.55 (7)	0.02 (5)	0.14 (5)	−0.02 (5)
C93F	0.60 (7)	0.58 (7)	0.55 (7)	0.01 (5)	0.13 (5)	−0.02 (5)
C94F	0.60 (7)	0.58 (7)	0.55 (7)	0.00 (5)	0.13 (5)	−0.01 (5)
C95F	0.61 (7)	0.58 (7)	0.55 (7)	0.01 (5)	0.13 (5)	−0.01 (5)

Geometric parameters (Å, º)

Zn1—N101	2.055 (9)	C214—C215	1.41 (3)
Zn1—N161^i	2.061 (8)	C215—C216	1.32 (3)
Zn1—I12A	2.366 (9)	C215—O228	1.37 (3)
Zn1—I11B	2.397 (16)	C216—H216	0.9500
Zn1—I11C	2.432 (16)	O218—C219	1.49 (4)
Zn1—I12B	2.666 (18)	C219—H21A	0.9800
Zn1—I11A	2.693 (8)	C219—H21B	0.9800
Zn1—I12C	2.78 (3)	C219—H21C	0.9800
Zn3—N121^ii	2.077 (8)	O220—C221	1.32 (3)
Zn3—N151	2.079 (8)	C221—H22A	0.9800
Zn3—I31B	2.34 (2)	C221—H22B	0.9800
Zn3—I32A	2.520 (3)	C221—H22C	0.9800
Zn3—I31A	2.565 (4)	O222—C223	1.441 (19)
Zn3—I32B	2.66 (3)	C223—H22D	0.9800
N101—C102	1.313 (18)	C223—H22E	0.9800
N101—C106	1.333 (14)	C223—H22F	0.9800
C102—C103	1.36 (2)	O224—C225	1.44 (4)
C102—H102	0.9500	C225—H22G	0.9800
C103—C104	1.391 (16)	C225—H22H	0.9800
C103—H103	0.9500	C225—H22I	0.9800
C104—C105	1.344 (15)	O226—C227	1.44 (3)
C104—C131	1.495 (13)	C227—H22J	0.9800
C105—C106	1.389 (14)	C227—H22K	0.9800
C105—H105	0.9500	C227—H22L	0.9800
C106—H106	0.9500	O228—C229	1.31 (3)
N111—C116	1.302 (16)	C229—H22M	0.9800
N111—C112	1.308 (17)	C229—H22N	0.9800
N111—Zn2A	2.044 (13)	C229—H22O	0.9800
N111—Zn2B	2.06 (3)	Zn2A—I22A	2.526 (9)
C112—C113	1.367 (19)	Zn2A—I21A	2.554 (9)
C112—H112	0.9500	Zn2B—I21B	2.49 (2)
C113—C114	1.342 (16)	Zn2B—I22B	2.57 (2)
C113—H113	0.9500	C90A—C91A	1.54 (2)
C114—C115	1.301 (17)	C90A—C95A	1.54 (2)
C114—C133	1.496 (13)	C90A—H90A	0.9900
C115—C116	1.365 (19)	C90A—H90B	0.9900
C115—H115	0.9500	C91A—C92A	1.54 (2)
C116—H116	0.9500	C91A—H91A	0.9900
N121—C122	1.319 (16)	C91A—H91B	0.9900
N121—C126	1.336 (13)	C92A—C93A	1.55 (2)
N121—Zn3^iii	2.077 (8)	C92A—H92A	0.9900
C122—C123	1.362 (17)	C92A—H92B	0.9900
C122—H122	0.9500	C93A—C94A	1.54 (2)
C123—C124	1.400 (15)	C93A—H93A	0.9900
C123—H123	0.9500	C93A—H93B	0.9900
C124—C125	1.361 (14)	C94A—C95A	1.53 (2)
C124—C135	1.470 (12)	C94A—H94A	0.9900
C125—C126	1.354 (13)	C94A—H94B	0.9900
C125—H125	0.9500	C95A—H95A	0.9900
C126—H126	0.9500	C95A—H95B	0.9900
C131—N132	1.320 (13)	C90C—C91C	1.52 (2)
C131—N136	1.352 (11)	C90C—C95C	1.53 (2)
N132—C133	1.334 (13)	C90C—H90C	0.9900
C133—N134	1.344 (12)	C90C—H90D	0.9900
N134—C135	1.341 (12)	C91C—C92C	1.53 (2)
C135—N136	1.348 (11)	C91C—H91C	0.9900
N141—C142	1.311 (15)	C91C—H91D	0.9900
N141—C146	1.323 (15)	C92C—C93C	1.56 (2)
N141—Zn2B	1.99 (2)	C92C—H92C	0.9900
N141—Zn2A	2.126 (12)	C92C—H92D	0.9900
C142—C143	1.390 (14)	C93C—C94C	1.55 (2)
C142—H142	0.9500	C93C—H93C	0.9900
C143—C144	1.368 (15)	C93C—H93D	0.9900
C143—H143	0.9500	C94C—C95C	1.54 (2)
C144—C145	1.375 (14)	C94C—H94C	0.9900
C144—C171	1.509 (12)	C94C—H94D	0.9900
C145—C146	1.363 (16)	C95C—H95C	0.9900
C145—H145	0.9500	C95C—H95D	0.9900
C146—H146	0.9500	C90D—C95D	1.53 (2)
N151—C152	1.327 (12)	C90D—C91D	1.54 (2)
N151—C156	1.341 (13)	C90D—H90E	0.9900
C152—C153	1.386 (13)	C90D—H90F	0.9900
C152—H152	0.9500	C91D—C92D	1.54 (2)
C153—C154	1.363 (13)	C91D—H91E	0.9900
C153—H153	0.9500	C91D—H91F	0.9900
C154—C155	1.388 (13)	C92D—C93D	1.54 (2)
C154—C173	1.473 (12)	C92D—H92E	0.9900
C155—C156	1.371 (15)	C92D—H92F	0.9900
C155—H155	0.9500	C93D—C94D	1.54 (2)
C156—H156	0.9500	C93D—H93E	0.9900
N161—C166	1.325 (14)	C93D—H93F	0.9900
N161—C162	1.338 (14)	C94D—C95D	1.53 (2)
N161—Zn1^iv	2.061 (8)	C94D—H94E	0.9900
C162—C163	1.373 (14)	C94D—H94F	0.9900
C162—H162	0.9500	C95D—H95E	0.9900
C163—C164	1.393 (13)	C95D—H95F	0.9900
C163—H163	0.9500	C90E—C91E	1.54 (2)
C164—C165	1.387 (14)	C90E—C95E	1.55 (2)
C164—C175	1.461 (12)	C90E—H90G	0.9900
C165—C166	1.393 (15)	C90E—H90H	0.9900
C165—H165	0.9500	C91E—C92E	1.54 (2)
C166—H166	0.9500	C91E—H91G	0.9900
C171—N176	1.297 (13)	C91E—H91H	0.9900
C171—N172	1.322 (12)	C92E—C93E	1.53 (2)
N172—C173	1.341 (11)	C92E—H92G	0.9900
C173—N174	1.326 (11)	C92E—H92H	0.9900
N174—C175	1.335 (11)	C93E—C94E	1.53 (2)
C175—N176	1.372 (11)	C93E—H93G	0.9900
C201—O206	1.29 (2)	C93E—H93H	0.9900
C201—C202	1.41 (3)	C94E—C95E	1.54 (2)
C201—C211	1.43 (3)	C94E—H94G	0.9900
C202—C203	1.38 (3)	C94E—H94H	0.9900
C202—H202	0.9500	C95E—H95G	0.9900
C203—O217	1.27 (3)	C95E—H95H	0.9900
C203—C204	1.52 (3)	C90F—C91F	1.54 (2)
O206—C205	1.36 (3)	C90F—C95F	1.54 (2)
C204—C205	1.37 (3)	C90F—H90I	0.9900
C204—C210	1.42 (4)	C90F—H90J	0.9900
C205—C207	1.37 (3)	C91F—C92F	1.54 (2)
C207—O218	1.26 (3)	C91F—H91I	0.9900
C207—C208	1.58 (4)	C91F—H91J	0.9900
C208—C209	1.27 (4)	C92F—C93F	1.54 (2)
C208—O220	1.42 (3)	C92F—H92I	0.9900
C209—O222	1.40 (4)	C92F—H92J	0.9900
C209—C210	1.40 (4)	C93F—C94F	1.54 (2)
C210—O224	1.32 (3)	C93F—H93I	0.9900
C211—C216	1.39 (3)	C93F—H93J	0.9900
C211—C212	1.45 (3)	C94F—C95F	1.54 (2)
C212—C213	1.35 (4)	C94F—H94I	0.9900
C212—H212	0.9500	C94F—H94J	0.9900
C213—C214	1.42 (4)	C95F—H95I	0.9900
C213—H213	0.9500	C95F—H95J	0.9900
C214—O226	1.30 (3)
N101—Zn1—N161^i	100.5 (4)	H22B—C221—H22C	109.5
N101—Zn1—I12A	111.8 (5)	C209—O222—C223	125 (3)
N161^i—Zn1—I12A	111.1 (4)	O222—C223—H22D	109.5
N101—Zn1—I11B	110.4 (5)	O222—C223—H22E	109.5
N161^i—Zn1—I11B	107.1 (4)	H22D—C223—H22E	109.5
N101—Zn1—I11C	115.7 (8)	O222—C223—H22F	109.5
N161^i—Zn1—I11C	111.2 (6)	H22D—C223—H22F	109.5
N101—Zn1—I12B	105.6 (4)	H22E—C223—H22F	109.5
N161^i—Zn1—I12B	105.4 (5)	C210—O224—C225	122 (2)
I11B—Zn1—I12B	125.1 (5)	O224—C225—H22G	109.5
N101—Zn1—I11A	99.5 (4)	O224—C225—H22H	109.5
N161^i—Zn1—I11A	104.1 (3)	H22G—C225—H22H	109.5
I12A—Zn1—I11A	126.5 (2)	O224—C225—H22I	109.5
N101—Zn1—I12C	101.0 (6)	H22G—C225—H22I	109.5
N161^i—Zn1—I12C	101.2 (6)	H22H—C225—H22I	109.5
I11C—Zn1—I12C	124.1 (6)	C214—O226—C227	119 (2)
N121^ii—Zn3—N151	97.5 (3)	O226—C227—H22J	109.5
N121^ii—Zn3—I31B	112.0 (6)	O226—C227—H22K	109.5
N151—Zn3—I31B	108.7 (5)	H22J—C227—H22K	109.5
N121^ii—Zn3—I32A	106.7 (2)	O226—C227—H22L	109.5
N151—Zn3—I32A	110.2 (3)	H22J—C227—H22L	109.5
N121^ii—Zn3—I31A	106.6 (2)	H22K—C227—H22L	109.5
N151—Zn3—I31A	103.2 (3)	C229—O228—C215	118 (2)
I32A—Zn3—I31A	128.42 (8)	O228—C229—H22M	109.5
N121^ii—Zn3—I32B	103.8 (5)	O228—C229—H22N	109.5
N151—Zn3—I32B	101.2 (6)	H22M—C229—H22N	109.5
I31B—Zn3—I32B	128.9 (3)	O228—C229—H22O	109.5
C102—N101—C106	117.2 (10)	H22M—C229—H22O	109.5
C102—N101—Zn1	118.2 (8)	H22N—C229—H22O	109.5
C106—N101—Zn1	124.6 (8)	N111—Zn2A—N141	99.7 (5)
N101—C102—C103	124.7 (13)	N111—Zn2A—I22A	109.4 (5)
N101—C102—H102	117.7	N141—Zn2A—I22A	107.4 (4)
C103—C102—H102	117.7	N111—Zn2A—I21A	106.3 (4)
C102—C103—C104	118.1 (14)	N141—Zn2A—I21A	111.0 (5)
C102—C103—H103	120.9	I22A—Zn2A—I21A	121.0 (4)
C104—C103—H103	120.9	N141—Zn2B—N111	103.8 (12)
C105—C104—C103	118.0 (11)	N141—Zn2B—I21B	113.0 (11)
C105—C104—C131	123.6 (9)	N111—Zn2B—I21B	105.9 (9)
C103—C104—C131	118.2 (10)	N141—Zn2B—I22B	103.8 (9)
C104—C105—C106	120.0 (10)	N111—Zn2B—I22B	102.9 (11)
C104—C105—H105	120.0	I21B—Zn2B—I22B	125.1 (10)
C106—C105—H105	120.0	C91A—C90A—C95A	112 (2)
N101—C106—C105	121.8 (11)	C91A—C90A—H90A	109.2
N101—C106—H106	119.1	C95A—C90A—H90A	109.2
C105—C106—H106	119.1	C91A—C90A—H90B	109.2
C116—N111—C112	114.4 (11)	C95A—C90A—H90B	109.2
C116—N111—Zn2A	121.7 (9)	H90A—C90A—H90B	107.9
C112—N111—Zn2A	123.7 (8)	C90A—C91A—C92A	114 (3)
C116—N111—Zn2B	120.4 (10)	C90A—C91A—H91A	108.7
C112—N111—Zn2B	123.7 (10)	C92A—C91A—H91A	108.7
N111—C112—C113	122.1 (12)	C90A—C91A—H91B	108.7
N111—C112—H112	119.0	C92A—C91A—H91B	108.7
C113—C112—H112	119.0	H91A—C91A—H91B	107.6
C114—C113—C112	121.0 (13)	C91A—C92A—C93A	108 (2)
C114—C113—H113	119.5	C91A—C92A—H92A	110.2
C112—C113—H113	119.5	C93A—C92A—H92A	110.2
C115—C114—C113	116.9 (11)	C91A—C92A—H92B	110.2
C115—C114—C133	121.7 (10)	C93A—C92A—H92B	110.2
C113—C114—C133	120.9 (10)	H92A—C92A—H92B	108.5
C114—C115—C116	119.5 (12)	C94A—C93A—C92A	109 (3)
C114—C115—H115	120.2	C94A—C93A—H93A	109.9
C116—C115—H115	120.2	C92A—C93A—H93A	109.9
N111—C116—C115	125.0 (13)	C94A—C93A—H93B	109.9
N111—C116—H116	117.5	C92A—C93A—H93B	109.9
C115—C116—H116	117.5	H93A—C93A—H93B	108.3
C122—N121—C126	115.9 (9)	C95A—C94A—C93A	114 (3)
C122—N121—Zn3^iii	119.9 (7)	C95A—C94A—H94A	108.8
C126—N121—Zn3^iii	123.9 (7)	C93A—C94A—H94A	108.8
N121—C122—C123	125.2 (12)	C95A—C94A—H94B	108.8
N121—C122—H122	117.4	C93A—C94A—H94B	108.8
C123—C122—H122	117.4	H94A—C94A—H94B	107.7
C122—C123—C124	117.3 (11)	C94A—C95A—C90A	113 (2)
C122—C123—H123	121.3	C94A—C95A—H95A	109.1
C124—C123—H123	121.3	C90A—C95A—H95A	109.1
C125—C124—C123	118.3 (9)	C94A—C95A—H95B	109.1
C125—C124—C135	123.4 (9)	C90A—C95A—H95B	109.1
C123—C124—C135	118.4 (9)	H95A—C95A—H95B	107.8
C126—C125—C124	119.3 (9)	C91C—C90C—C95C	115 (3)
C126—C125—H125	120.3	C91C—C90C—H90C	108.6
C124—C125—H125	120.3	C95C—C90C—H90C	108.6
N121—C126—C125	124.0 (10)	C91C—C90C—H90D	108.6
N121—C126—H126	118.0	C95C—C90C—H90D	108.6
C125—C126—H126	118.0	H90C—C90C—H90D	107.6
N132—C131—N136	126.8 (9)	C90C—C91C—C92C	115 (3)
N132—C131—C104	117.2 (8)	C90C—C91C—H91C	108.4
N136—C131—C104	116.0 (8)	C92C—C91C—H91C	108.4
C131—N132—C133	114.4 (8)	C90C—C91C—H91D	108.4
N132—C133—N134	125.4 (9)	C92C—C91C—H91D	108.4
N132—C133—C114	118.4 (8)	H91C—C91C—H91D	107.5
N134—C133—C114	116.1 (8)	C91C—C92C—C93C	108 (3)
C135—N134—C133	114.6 (8)	C91C—C92C—H92C	110.1
N134—C135—N136	125.4 (8)	C93C—C92C—H92C	110.1
N134—C135—C124	117.8 (8)	C91C—C92C—H92D	110.1
N136—C135—C124	116.7 (8)	C93C—C92C—H92D	110.1
C135—N136—C131	113.1 (8)	H92C—C92C—H92D	108.4
C142—N141—C146	118.1 (9)	C94C—C93C—C92C	106 (3)
C142—N141—Zn2B	123.4 (11)	C94C—C93C—H93C	110.5
C146—N141—Zn2B	118.5 (11)	C92C—C93C—H93C	110.5
C142—N141—Zn2A	116.8 (8)	C94C—C93C—H93D	110.5
C146—N141—Zn2A	125.1 (7)	C92C—C93C—H93D	110.5
N141—C142—C143	123.0 (11)	H93C—C93C—H93D	108.7
N141—C142—H142	118.5	C95C—C94C—C93C	108 (3)
C143—C142—H142	118.5	C95C—C94C—H94C	110.0
C144—C143—C142	118.7 (10)	C93C—C94C—H94C	110.0
C144—C143—H143	120.6	C95C—C94C—H94D	110.0
C142—C143—H143	120.6	C93C—C94C—H94D	110.0
C143—C144—C145	117.6 (9)	H94C—C94C—H94D	108.4
C143—C144—C171	119.3 (9)	C90C—C95C—C94C	113 (3)
C145—C144—C171	123.1 (10)	C90C—C95C—H95C	109.0
C146—C145—C144	120.0 (11)	C94C—C95C—H95C	109.0
C146—C145—H145	120.0	C90C—C95C—H95D	109.0
C144—C145—H145	120.0	C94C—C95C—H95D	109.0
N141—C146—C145	122.5 (11)	H95C—C95C—H95D	107.8
N141—C146—H146	118.7	C95D—C90D—C91D	109 (2)
C145—C146—H146	118.7	C95D—C90D—H90E	109.8
C152—N151—C156	117.8 (9)	C91D—C90D—H90E	109.8
C152—N151—Zn3	122.7 (6)	C95D—C90D—H90F	109.8
C156—N151—Zn3	118.8 (7)	C91D—C90D—H90F	109.8
N151—C152—C153	122.8 (9)	H90E—C90D—H90F	108.2
N151—C152—H152	118.6	C90D—C91D—C92D	111 (3)
C153—C152—H152	118.6	C90D—C91D—H91E	109.5
C154—C153—C152	119.1 (9)	C92D—C91D—H91E	109.5
C154—C153—H153	120.5	C90D—C91D—H91F	109.5
C152—C153—H153	120.5	C92D—C91D—H91F	109.5
C153—C154—C155	118.7 (9)	H91E—C91D—H91F	108.0
C153—C154—C173	122.2 (8)	C91D—C92D—C93D	109 (3)
C155—C154—C173	119.2 (8)	C91D—C92D—H92E	109.8
C156—C155—C154	118.7 (9)	C93D—C92D—H92E	109.8
C156—C155—H155	120.6	C91D—C92D—H92F	109.8
C154—C155—H155	120.6	C93D—C92D—H92F	109.8
N151—C156—C155	122.7 (10)	H92E—C92D—H92F	108.3
N151—C156—H156	118.6	C92D—C93D—C94D	111 (2)
C155—C156—H156	118.6	C92D—C93D—H93E	109.5
C166—N161—C162	118.5 (9)	C94D—C93D—H93E	109.5
C166—N161—Zn1^iv	119.6 (7)	C92D—C93D—H93F	109.5
C162—N161—Zn1^iv	121.8 (7)	C94D—C93D—H93F	109.5
N161—C162—C163	122.6 (10)	H93E—C93D—H93F	108.1
N161—C162—H162	118.7	C95D—C94D—C93D	110 (3)
C163—C162—H162	118.7	C95D—C94D—H94E	109.6
C162—C163—C164	119.1 (10)	C93D—C94D—H94E	109.6
C162—C163—H163	120.5	C95D—C94D—H94F	109.6
C164—C163—H163	120.5	C93D—C94D—H94F	109.6
C165—C164—C163	118.4 (9)	H94E—C94D—H94F	108.1
C165—C164—C175	122.5 (9)	C94D—C95D—C90D	111 (3)
C163—C164—C175	119.0 (9)	C94D—C95D—H95E	109.4
C164—C165—C166	118.3 (9)	C90D—C95D—H95E	109.4
C164—C165—H165	120.8	C94D—C95D—H95F	109.4
C166—C165—H165	120.8	C90D—C95D—H95F	109.4
N161—C166—C165	122.9 (10)	H95E—C95D—H95F	108.0
N161—C166—H166	118.5	C91E—C90E—C95E	106 (3)
C165—C166—H166	118.5	C91E—C90E—H90G	110.5
N176—C171—N172	126.5 (8)	C95E—C90E—H90G	110.5
N176—C171—C144	119.1 (8)	C91E—C90E—H90H	110.5
N172—C171—C144	114.2 (9)	C95E—C90E—H90H	110.5
C171—N172—C173	115.2 (8)	H90G—C90E—H90H	108.7
N174—C173—N172	124.2 (8)	C92E—C91E—C90E	108 (2)
N174—C173—C154	118.2 (8)	C92E—C91E—H91G	110.1
N172—C173—C154	117.6 (8)	C90E—C91E—H91G	110.1
C173—N174—C175	115.6 (7)	C92E—C91E—H91H	110.1
N174—C175—N176	123.7 (8)	C90E—C91E—H91H	110.1
N174—C175—C164	117.9 (8)	H91G—C91E—H91H	108.5
N176—C175—C164	118.3 (8)	C93E—C92E—C91E	110 (3)
C171—N176—C175	114.5 (8)	C93E—C92E—H92G	109.7
O206—C201—C202	120.2 (19)	C91E—C92E—H92G	109.7
O206—C201—C211	116.8 (18)	C93E—C92E—H92H	109.7
C202—C201—C211	123.1 (19)	C91E—C92E—H92H	109.7
C203—C202—C201	122 (2)	H92G—C92E—H92H	108.2
C203—C202—H202	119.0	C92E—C93E—C94E	111 (3)
C201—C202—H202	119.0	C92E—C93E—H93G	109.3
O217—C203—C202	121 (2)	C94E—C93E—H93G	109.3
O217—C203—C204	123 (2)	C92E—C93E—H93H	109.3
C202—C203—C204	116 (2)	C94E—C93E—H93H	109.3
C201—O206—C205	122.0 (16)	H93G—C93E—H93H	108.0
C205—C204—C210	121 (2)	C93E—C94E—C95E	108 (2)
C205—C204—C203	115 (2)	C93E—C94E—H94G	110.1
C210—C204—C203	124 (2)	C95E—C94E—H94G	110.1
O206—C205—C204	124.0 (19)	C93E—C94E—H94H	110.1
O206—C205—C207	110.5 (19)	C95E—C94E—H94H	110.1
C204—C205—C207	125 (2)	H94G—C94E—H94H	108.4
O218—C207—C205	131 (3)	C94E—C95E—C90E	106 (2)
O218—C207—C208	117 (2)	C94E—C95E—H95G	110.5
C205—C207—C208	112 (2)	C90E—C95E—H95G	110.5
C209—C208—O220	130 (3)	C94E—C95E—H95H	110.5
C209—C208—C207	120 (2)	C90E—C95E—H95H	110.5
O220—C208—C207	110 (3)	H95G—C95E—H95H	108.7
C208—C209—O222	116 (3)	C91F—C90F—C95F	108 (3)
C208—C209—C210	127 (3)	C91F—C90F—H90I	110.1
O222—C209—C210	117 (3)	C95F—C90F—H90I	110.1
O224—C210—C209	125 (2)	C91F—C90F—H90J	110.1
O224—C210—C204	120 (2)	C95F—C90F—H90J	110.1
C209—C210—C204	115 (2)	H90I—C90F—H90J	108.4
C216—C211—C201	126 (2)	C90F—C91F—C92F	108 (3)
C216—C211—C212	112 (2)	C90F—C91F—H91I	110.0
C201—C211—C212	121.2 (18)	C92F—C91F—H91I	110.0
C213—C212—C211	123 (2)	C90F—C91F—H91J	110.0
C213—C212—H212	118.6	C92F—C91F—H91J	110.0
C211—C212—H212	118.6	H91I—C91F—H91J	108.4
C212—C213—C214	121 (2)	C93F—C92F—C91F	109 (3)
C212—C213—H213	119.5	C93F—C92F—H92I	109.9
C214—C213—H213	119.5	C91F—C92F—H92I	109.9
O226—C214—C215	119 (2)	C93F—C92F—H92J	109.9
O226—C214—C213	124 (2)	C91F—C92F—H92J	109.9
C215—C214—C213	117 (2)	H92I—C92F—H92J	108.3
C216—C215—O228	129 (2)	C92F—C93F—C94F	108 (3)
C216—C215—C214	120 (2)	C92F—C93F—H93I	110.1
O228—C215—C214	110.7 (19)	C94F—C93F—H93I	110.1
C215—C216—C211	127 (2)	C92F—C93F—H93J	110.1
C215—C216—H216	116.7	C94F—C93F—H93J	110.1
C211—C216—H216	116.7	H93I—C93F—H93J	108.4
C207—O218—C219	116 (3)	C95F—C94F—C93F	109 (3)
O218—C219—H21A	109.5	C95F—C94F—H94I	110.0
O218—C219—H21B	109.5	C93F—C94F—H94I	110.0
H21A—C219—H21B	109.5	C95F—C94F—H94J	110.0
O218—C219—H21C	109.5	C93F—C94F—H94J	110.0
H21A—C219—H21C	109.5	H94I—C94F—H94J	108.4
H21B—C219—H21C	109.5	C94F—C95F—C90F	111 (3)
C221—O220—C208	118 (2)	C94F—C95F—H95I	109.4
O220—C221—H22A	109.5	C90F—C95F—H95I	109.4
O220—C221—H22B	109.5	C94F—C95F—H95J	109.4
H22A—C221—H22B	109.5	C90F—C95F—H95J	109.4
O220—C221—H22C	109.5	H95I—C95F—H95J	108.0
H22A—C221—H22C	109.5
C106—N101—C102—C103	0 (3)	C165—C164—C175—N174	179.6 (10)
Zn1—N101—C102—C103	178.4 (17)	C163—C164—C175—N174	1.2 (15)
N101—C102—C103—C104	−4 (3)	C165—C164—C175—N176	−2.9 (15)
C102—C103—C104—C105	7 (3)	C163—C164—C175—N176	178.6 (10)
C102—C103—C104—C131	−177.9 (16)	N172—C171—N176—C175	−1.2 (15)
C103—C104—C105—C106	−5.3 (19)	C144—C171—N176—C175	173.2 (9)
C131—C104—C105—C106	179.6 (10)	N174—C175—N176—C171	−3.3 (14)
C102—N101—C106—C105	2 (2)	C164—C175—N176—C171	179.4 (9)
Zn1—N101—C106—C105	−176.5 (9)	O206—C201—C202—C203	0 (3)
C104—C105—C106—N101	1.1 (18)	C211—C201—C202—C203	−179 (2)
C116—N111—C112—C113	−11 (3)	C201—C202—C203—O217	179 (2)
Zn2A—N111—C112—C113	172.8 (16)	C201—C202—C203—C204	−2 (3)
Zn2B—N111—C112—C113	−178.0 (18)	C202—C201—O206—C205	3 (3)
N111—C112—C113—C114	5 (3)	C211—C201—O206—C205	−178.3 (17)
C112—C113—C114—C115	4 (3)	O217—C203—C204—C205	−179 (2)
C112—C113—C114—C133	175.3 (16)	C202—C203—C204—C205	2 (3)
C113—C114—C115—C116	−6 (3)	O217—C203—C204—C210	1 (4)
C133—C114—C115—C116	−177.0 (19)	C202—C203—C204—C210	−178 (2)
C112—N111—C116—C115	10 (3)	C201—O206—C205—C204	−3 (3)
Zn2A—N111—C116—C115	−174 (2)	C201—O206—C205—C207	179.5 (18)
Zn2B—N111—C116—C115	177 (2)	C210—C204—C205—O206	180 (2)
C114—C115—C116—N111	−1 (4)	C203—C204—C205—O206	0 (3)
C126—N121—C122—C123	2 (3)	C210—C204—C205—C207	−3 (3)
Zn3^iii—N121—C122—C123	−172.2 (18)	C203—C204—C205—C207	178 (2)
N121—C122—C123—C124	0 (3)	O206—C205—C207—O218	−11 (3)
C122—C123—C124—C125	−1 (3)	C204—C205—C207—O218	171 (2)
C122—C123—C124—C135	178.5 (16)	O206—C205—C207—C208	178.6 (17)
C123—C124—C125—C126	1.0 (18)	C204—C205—C207—C208	1 (3)
C135—C124—C125—C126	−178.9 (9)	O218—C207—C208—C209	−171 (3)
C122—N121—C126—C125	−2.1 (19)	C205—C207—C208—C209	1 (3)
Zn3^iii—N121—C126—C125	171.4 (8)	O218—C207—C208—O220	13 (3)
C124—C125—C126—N121	0.8 (17)	C205—C207—C208—O220	−175 (2)
C105—C104—C131—N132	−152.3 (10)	O220—C208—C209—O222	−3 (5)
C103—C104—C131—N132	32.7 (16)	C207—C208—C209—O222	−179 (2)
C105—C104—C131—N136	28.2 (14)	O220—C208—C209—C210	174 (3)
C103—C104—C131—N136	−146.9 (13)	C207—C208—C209—C210	−2 (4)
N136—C131—N132—C133	3.1 (14)	C208—C209—C210—O224	179 (3)
C104—C131—N132—C133	−176.5 (8)	O222—C209—C210—O224	−5 (4)
C131—N132—C133—N134	1.3 (14)	C208—C209—C210—C204	0 (4)
C131—N132—C133—C114	178.2 (8)	O222—C209—C210—C204	177 (2)
C115—C114—C133—N132	−178.6 (15)	C205—C204—C210—O224	−176 (2)
C113—C114—C133—N132	10.3 (17)	C203—C204—C210—O224	3 (4)
C115—C114—C133—N134	−1.4 (18)	C205—C204—C210—C209	2 (4)
C113—C114—C133—N134	−172.5 (13)	C203—C204—C210—C209	−178 (2)
N132—C133—N134—C135	−3.3 (13)	O206—C201—C211—C216	175 (2)
C114—C133—N134—C135	179.7 (8)	C202—C201—C211—C216	−7 (3)
C133—N134—C135—N136	1.4 (13)	O206—C201—C211—C212	−10 (3)
C133—N134—C135—C124	179.0 (8)	C202—C201—C211—C212	168 (2)
C125—C124—C135—N134	−172.7 (9)	C216—C211—C212—C213	1 (3)
C123—C124—C135—N134	7.4 (16)	C201—C211—C212—C213	−175 (2)
C125—C124—C135—N136	5.0 (14)	C211—C212—C213—C214	−4 (4)
C123—C124—C135—N136	−174.9 (12)	C212—C213—C214—O226	−178 (2)
N134—C135—N136—C131	2.1 (13)	C212—C213—C214—C215	1 (4)
C124—C135—N136—C131	−175.4 (8)	O226—C214—C215—C216	−177 (2)
N132—C131—N136—C135	−4.6 (13)	C213—C214—C215—C216	4 (3)
C104—C131—N136—C135	174.9 (8)	O226—C214—C215—O228	1 (3)
C146—N141—C142—C143	1 (2)	C213—C214—C215—O228	−178 (2)
Zn2B—N141—C142—C143	179.6 (14)	O228—C215—C216—C211	175 (2)
Zn2A—N141—C142—C143	179.2 (12)	C214—C215—C216—C211	−8 (4)
N141—C142—C143—C144	0 (2)	C201—C211—C216—C215	−180 (2)
C142—C143—C144—C145	0 (2)	C212—C211—C216—C215	5 (3)
C142—C143—C144—C171	178.7 (12)	C205—C207—O218—C219	81 (4)
C143—C144—C145—C146	−2 (2)	C208—C207—O218—C219	−109 (3)
C171—C144—C145—C146	179.3 (12)	C209—C208—O220—C221	62 (4)
C142—N141—C146—C145	−4 (2)	C207—C208—O220—C221	−122 (3)
Zn2B—N141—C146—C145	178.2 (14)	C208—C209—O222—C223	−142 (4)
Zn2A—N141—C146—C145	178.8 (11)	C210—C209—O222—C223	41 (5)
C144—C145—C146—N141	4 (2)	C209—C210—O224—C225	94 (4)
C156—N151—C152—C153	1.4 (18)	C204—C210—O224—C225	−88 (3)
Zn3—N151—C152—C153	171.2 (9)	C215—C214—O226—C227	177 (2)
N151—C152—C153—C154	1.3 (18)	C213—C214—O226—C227	−4 (4)
C152—C153—C154—C155	−0.2 (18)	C216—C215—O228—C229	8 (4)
C152—C153—C154—C173	179.5 (10)	C214—C215—O228—C229	−170 (3)
C153—C154—C155—C156	−3 (2)	C95A—C90A—C91A—C92A	51 (6)
C173—C154—C155—C156	176.9 (13)	C90A—C91A—C92A—C93A	−59 (5)
C152—N151—C156—C155	−5 (2)	C91A—C92A—C93A—C94A	61 (5)
Zn3—N151—C156—C155	−175.4 (13)	C92A—C93A—C94A—C95A	−59 (5)
C154—C155—C156—N151	6 (3)	C93A—C94A—C95A—C90A	50 (6)
C166—N161—C162—C163	−1 (2)	C91A—C90A—C95A—C94A	−44 (6)
Zn1^iv—N161—C162—C163	−179.2 (11)	C95C—C90C—C91C—C92C	40 (8)
N161—C162—C163—C164	−1 (2)	C90C—C91C—C92C—C93C	−53 (7)
C162—C163—C164—C165	1.4 (18)	C91C—C92C—C93C—C94C	66 (5)
C162—C163—C164—C175	179.9 (11)	C92C—C93C—C94C—C95C	−68 (5)
C163—C164—C165—C166	−0.3 (17)	C91C—C90C—C95C—C94C	−42 (8)
C175—C164—C165—C166	−178.7 (10)	C93C—C94C—C95C—C90C	56 (7)
C162—N161—C166—C165	2.1 (19)	C95D—C90D—C91D—C92D	32 (10)
Zn1^iv—N161—C166—C165	−179.6 (9)	C90D—C91D—C92D—C93D	−69 (6)
C164—C165—C166—N161	−1.5 (19)	C91D—C92D—C93D—C94D	34 (10)
C143—C144—C171—N176	−177.2 (11)	C92D—C93D—C94D—C95D	30 (10)
C145—C144—C171—N176	1.5 (17)	C93D—C94D—C95D—C90D	−67 (6)
C143—C144—C171—N172	−2.2 (15)	C91D—C90D—C95D—C94D	33 (10)
C145—C144—C171—N172	176.5 (11)	C95E—C90E—C91E—C92E	−49 (7)
N176—C171—N172—C173	3.8 (15)	C90E—C91E—C92E—C93E	−19 (7)
C144—C171—N172—C173	−170.8 (9)	C91E—C92E—C93E—C94E	67 (6)
C171—N172—C173—N174	−2.3 (15)	C92E—C93E—C94E—C95E	−37 (7)
C171—N172—C173—C154	177.2 (9)	C93E—C94E—C95E—C90E	−31 (7)
C153—C154—C173—N174	1.2 (15)	C91E—C90E—C95E—C94E	79 (4)
C155—C154—C173—N174	−179.0 (11)	C95F—C90F—C91F—C92F	8 (20)
C153—C154—C173—N172	−178.2 (10)	C90F—C91F—C92F—C93F	−67 (12)
C155—C154—C173—N172	1.5 (16)	C91F—C92F—C93F—C94F	60 (14)
N172—C173—N174—C175	−1.6 (14)	C92F—C93F—C94F—C95F	4 (20)
C154—C173—N174—C175	178.9 (8)	C93F—C94F—C95F—C90F	−63 (12)
C173—N174—C175—N176	4.5 (14)	C91F—C90F—C95F—C94F	56 (15)
C173—N174—C175—C164	−178.2 (9)

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

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
C102—H102···I11A	0.95	3.20	3.704 (19)	115
C106—H106···I12A	0.95	3.28	3.852 (16)	121
C106—H106···I12B	0.95	3.19	3.84 (2)	127
C106—H106···I12C	0.95	3.08	3.75 (2)	129
C112—H112···O217	0.95	2.46	3.28 (2)	145
C116—H116···I21A	0.95	3.11	3.756 (16)	127
C116—H116···I21B	0.95	3.07	3.694 (19)	124
C122—H122···I32A^iii	0.95	3.19	3.803 (13)	124
C122—H122···I32B^iii	0.95	3.03	3.724 (17)	131
C126—H126···I31A^iii	0.95	3.18	3.823 (11)	127
C126—H126···I31B^iii	0.95	3.32	3.886 (19)	120
C142—H142···I22A	0.95	3.02	3.714 (12)	131
C142—H142···I22B	0.95	3.00	3.639 (15)	126
C146—H146···I21B	0.95	3.25	3.838 (16)	122
C152—H152···I22A^v	0.95	3.10	3.861 (10)	138
C152—H152···I22B^v	0.95	3.04	3.810 (14)	139
C155—H155···I11A^vi	0.95	3.27	3.888 (13)	124
C162—H162···I11A^iv	0.95	3.26	3.842 (13)	122
C162—H162···I11B^iv	0.95	3.10	3.696 (16)	123
C162—H162···I11C^iv	0.95	3.22	3.83 (2)	124
C163—H163···I21A^v	0.95	3.14	3.904 (11)	138
C166—H166···I32A^vii	0.95	3.15	3.887 (10)	135
C166—H166···I32B^vii	0.95	3.17	3.881 (15)	133
C221—H22B···O222	0.98	2.41	3.02 (4)	119
C223—H22E···O224	0.98	2.19	2.80 (6)	120
C225—H22I···O217	0.98	2.50	3.01 (4)	112

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

(tangeretin)

Crystal data

C75H72I6N12O10.50Zn3	F(000) = 8784
Mr = 2266.95	Dx = 1.828 Mg m^−3
Monoclinic, C2/c	Cu Kα radiation, λ = 1.54184 Å
a = 34.1414 (19) Å	Cell parameters from 6090 reflections
b = 14.5641 (5) Å	θ = 3.7–73.3°
c = 34.9597 (14) Å	µ = 19.19 mm^−1
β = 108.633 (5)°	T = 100 K
V = 16472.2 (13) Å^3	Block, yellow
Z = 8	0.10 × 0.06 × 0.05 mm

Data collection

SuperNova, Dual, Cu at zero, AtlasS2 diffractometer	16962 independent reflections
Radiation source: sealed X-ray tube, SuperNova (Cu) X-ray Source	12761 reflections with I > 2σ(I)
Mirror monochromator	Rint = 0.070
Detector resolution: 5.2332 pixels mm^-1	θmax = 76.5°, θmin = 3.3°
ω scans	h = −42→38
Absorption correction: gaussian CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) 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 = −18→12
Tmin = 0.316, Tmax = 0.516	l = −44→40
42914 measured reflections

Refinement

Refinement on F^2	Primary atom site location: iterative
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.077	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.173	H-atom parameters constrained
S = 1.09	w = 1/[σ^2(Fo^2) + (0.0176P)^2 + 555.4818P] where P = (Fo^2 + 2Fc^2)/3
16962 reflections	(Δ/σ)max = 0.001
1181 parameters	Δρmax = 2.64 e Å^−3
235 restraints	Δρmin = −1.23 e Å^−3

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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
Zn1	0.11301 (5)	1.07383 (9)	0.05483 (4)	0.0319 (3)
Zn2	0.34960 (4)	1.11268 (9)	0.42556 (4)	0.0278 (3)
Zn3	0.33789 (5)	0.34611 (9)	0.23754 (4)	0.0335 (3)
I11	0.09620 (3)	1.22880 (5)	0.08015 (2)	0.04408 (19)
I12	0.12400 (2)	1.05269 (5)	−0.01278 (2)	0.04033 (17)
I21	0.27586 (2)	1.14605 (5)	0.42362 (2)	0.03868 (16)
I22	0.40331 (2)	1.23722 (5)	0.43839 (3)	0.04411 (18)
I31	0.38148 (3)	0.31663 (5)	0.31010 (2)	0.0477 (2)
I32	0.27341 (2)	0.24753 (5)	0.20764 (2)	0.03989 (17)
N101	0.1619 (3)	1.0171 (6)	0.0998 (3)	0.0307 (18)
C102	0.1795 (4)	1.0628 (7)	0.1347 (3)	0.038 (3)
H102	0.1706	1.1236	0.1375	0.046*
C103	0.2103 (4)	1.0229 (7)	0.1665 (3)	0.034 (2)
H103	0.2226	1.0566	0.1906	0.041*
C104	0.2228 (3)	0.9347 (7)	0.1631 (3)	0.027 (2)
C105	0.2045 (4)	0.8872 (7)	0.1273 (3)	0.035 (2)
H105	0.2124	0.8259	0.1240	0.042*
C106	0.1743 (3)	0.9318 (7)	0.0966 (3)	0.032 (2)
H106	0.1619	0.8998	0.0720	0.038*
N111	0.3425 (3)	1.0444 (6)	0.3721 (2)	0.0293 (18)
C112	0.3430 (3)	0.9534 (7)	0.3708 (3)	0.030 (2)
H112	0.3523	0.9204	0.3955	0.036*
C113	0.3306 (3)	0.9045 (6)	0.3350 (3)	0.031 (2)
H113	0.3326	0.8395	0.3350	0.037*
C114	0.3154 (3)	0.9527 (6)	0.2992 (3)	0.026 (2)
C115	0.3152 (3)	1.0477 (7)	0.3004 (3)	0.032 (2)
H115	0.3058	1.0820	0.2761	0.038*
C116	0.3288 (4)	1.0927 (7)	0.3374 (3)	0.034 (2)
H116	0.3285	1.1579	0.3382	0.041*
N121	0.3235 (3)	0.4830 (5)	0.2310 (3)	0.0305 (18)
C122	0.3419 (3)	0.5403 (6)	0.2617 (3)	0.029 (2)
H122	0.3619	0.5159	0.2850	0.034*
C123	0.3328 (4)	0.6331 (8)	0.2609 (3)	0.038 (2)
H123	0.3465	0.6715	0.2831	0.045*
C124	0.3031 (4)	0.6693 (6)	0.2269 (3)	0.030 (2)
C125	0.2845 (3)	0.6103 (7)	0.1946 (3)	0.032 (2)
H125	0.2647	0.6330	0.1707	0.038*
C126	0.2953 (4)	0.5193 (7)	0.1980 (3)	0.032 (2)
H126	0.2823	0.4797	0.1761	0.039*
C131	0.2542 (3)	0.8907 (7)	0.1975 (3)	0.027 (2)
N132	0.2704 (3)	0.9426 (5)	0.2303 (2)	0.0282 (17)
C133	0.2987 (3)	0.8991 (7)	0.2608 (3)	0.0257 (19)
N134	0.3109 (3)	0.8140 (6)	0.2604 (3)	0.0276 (17)
C135	0.2915 (3)	0.7675 (7)	0.2266 (3)	0.030 (2)
N136	0.2632 (3)	0.8016 (5)	0.1942 (3)	0.0300 (19)
N141	0.3753 (3)	1.0131 (6)	0.4677 (3)	0.0331 (19)
C142	0.3546 (4)	0.9764 (14)	0.4912 (5)	0.079 (6)
H142	0.3275	0.9979	0.4880	0.095*
C143	0.3708 (5)	0.9103 (15)	0.5190 (5)	0.088 (7)
H143	0.3556	0.8877	0.5354	0.105*
C144	0.4102 (4)	0.8755 (9)	0.5233 (4)	0.042 (3)
C145	0.4306 (3)	0.9094 (7)	0.4986 (3)	0.030 (2)
H145	0.4569	0.8861	0.4999	0.036*
C146	0.4121 (3)	0.9783 (7)	0.4716 (3)	0.028 (2)
H146	0.4268	1.0021	0.4549	0.034*
N151	0.3715 (3)	0.6717 (6)	0.6982 (3)	0.039 (2)
C152	0.3868 (4)	0.6011 (8)	0.6830 (4)	0.045 (3)
H152	0.3842	0.5407	0.6920	0.054*
C153	0.4063 (4)	0.6144 (8)	0.6541 (4)	0.044 (3)
H153	0.4182	0.5638	0.6446	0.053*
C154	0.4085 (4)	0.7023 (8)	0.6394 (3)	0.037 (2)
C155	0.3929 (4)	0.7739 (9)	0.6556 (4)	0.045 (3)
H155	0.3952	0.8350	0.6470	0.054*
C156	0.3738 (4)	0.7574 (7)	0.6845 (4)	0.043 (3)
H156	0.3621	0.8072	0.6948	0.052*
N161	0.5659 (3)	0.5106 (6)	0.5589 (3)	0.0330 (19)
C162	0.5586 (4)	0.5180 (9)	0.5948 (4)	0.045 (3)
H162	0.5757	0.4844	0.6173	0.054*
C163	0.5283 (4)	0.5711 (9)	0.6002 (3)	0.041 (3)
H163	0.5242	0.5741	0.6258	0.050*
C164	0.5031 (4)	0.6212 (7)	0.5678 (3)	0.032 (2)
C165	0.5099 (3)	0.6148 (8)	0.5312 (3)	0.033 (2)
H165	0.4931	0.6476	0.5084	0.040*
C166	0.5417 (3)	0.5597 (7)	0.5284 (3)	0.029 (2)
H166	0.5467	0.5566	0.5032	0.035*
C171	0.4263 (3)	0.8016 (8)	0.5524 (3)	0.035 (2)
N172	0.4106 (3)	0.7891 (7)	0.5825 (3)	0.036 (2)
C173	0.4271 (4)	0.7184 (8)	0.6069 (3)	0.035 (2)
N174	0.4556 (3)	0.6630 (7)	0.6039 (3)	0.037 (2)
C175	0.4699 (3)	0.6804 (7)	0.5733 (3)	0.031 (2)
N176	0.4567 (3)	0.7505 (6)	0.5468 (3)	0.0319 (19)
C200	0.3926 (4)	0.8328 (9)	0.2329 (4)	0.043 (3)
C201	0.4026 (4)	0.7463 (8)	0.2286 (4)	0.037 (2)
H201	0.4194	0.7151	0.2519	0.044*
C202	0.3896 (4)	0.6955 (8)	0.1906 (4)	0.039 (3)
C203	0.3671 (4)	0.7529 (8)	0.1561 (4)	0.039 (3)
C206	0.3542 (4)	0.7238 (8)	0.1157 (4)	0.040 (3)
C207	0.3311 (5)	0.7801 (9)	0.0842 (4)	0.056 (4)
C210	0.4059 (4)	0.8856 (8)	0.2706 (4)	0.043 (3)
C211	0.4176 (4)	0.8430 (10)	0.3074 (4)	0.050 (3)
H211	0.4154	0.7782	0.3089	0.059*
C212	0.4328 (4)	0.8943 (9)	0.3426 (4)	0.048 (3)
H212	0.4405	0.8637	0.3680	0.057*
C214	0.4232 (5)	1.0322 (8)	0.3053 (4)	0.053 (4)
H214	0.4242	1.0973	0.3046	0.063*
C215	0.4078 (5)	0.9821 (10)	0.2694 (4)	0.058 (4)
H215	0.3986	1.0133	0.2442	0.070*
O216	0.3956 (3)	0.6140 (5)	0.1887 (3)	0.052 (2)
O217	0.3679 (3)	0.6405 (5)	0.1060 (2)	0.0380 (17)
C218	0.3374 (4)	0.5695 (8)	0.0977 (4)	0.045 (3)
H21A	0.3491	0.5125	0.0911	0.067*
H21B	0.3287	0.5595	0.1215	0.067*
H21C	0.3134	0.5877	0.0748	0.067*
O219	0.3172 (3)	0.7494 (7)	0.0453 (3)	0.051 (2)
C220	0.3490 (4)	0.7401 (11)	0.0267 (4)	0.057 (4)
H22A	0.3368	0.7179	−0.0011	0.085*
H22B	0.3620	0.7999	0.0264	0.085*
H22C	0.3698	0.6962	0.0421	0.085*
C213	0.4368 (4)	0.9867 (9)	0.3416 (4)	0.046 (3)
O225	0.4525 (3)	1.0293 (6)	0.3781 (3)	0.052 (2)
C226	0.4667 (5)	1.1216 (9)	0.3777 (4)	0.056 (4)
H22D	0.4772	1.1447	0.4055	0.084*
H22E	0.4888	1.1232	0.3655	0.084*
H22F	0.4437	1.1603	0.3620	0.084*
C4A	0.3624 (8)	0.8488 (13)	0.1588 (6)	0.028 (5)	0.494 (14)
O5A	0.3757 (6)	0.8916 (14)	0.1967 (5)	0.036 (5)	0.494 (14)
C8A	0.3278 (7)	0.8744 (13)	0.0881 (6)	0.031 (5)	0.494 (14)
C9A	0.3440 (6)	0.9106 (12)	0.1268 (5)	0.031 (5)	0.494 (14)
O21A	0.3085 (5)	0.9314 (11)	0.0572 (5)	0.039 (4)	0.494 (14)
C22A	0.2666 (7)	0.910 (2)	0.0348 (7)	0.037 (7)	0.494 (14)
H22G	0.2560	0.9560	0.0134	0.055*	0.494 (14)
H22H	0.2652	0.8491	0.0227	0.055*	0.494 (14)
H22I	0.2498	0.9111	0.0528	0.055*	0.494 (14)
O23A	0.3416 (5)	1.0010 (9)	0.1332 (5)	0.035 (4)	0.494 (14)
C24A	0.3048 (8)	1.028 (2)	0.1430 (8)	0.046 (6)	0.494 (14)
H24A	0.3051	1.0942	0.1473	0.069*	0.494 (14)
H24B	0.2801	1.0108	0.1207	0.069*	0.494 (14)
H24C	0.3045	0.9961	0.1676	0.069*	0.494 (14)
C4B	0.3509 (7)	0.8330 (17)	0.1672 (6)	0.034 (6)	0.506 (14)
O5B	0.3627 (6)	0.8736 (13)	0.2055 (5)	0.032 (4)	0.506 (14)
C8B	0.3085 (6)	0.8571 (13)	0.0981 (6)	0.033 (5)	0.506 (14)
C9B	0.3211 (7)	0.8862 (13)	0.1382 (6)	0.039 (5)	0.506 (14)
O21B	0.2861 (6)	0.9187 (10)	0.0710 (5)	0.050 (5)	0.506 (14)
C22B	0.2527 (9)	0.888 (2)	0.0376 (7)	0.041 (7)	0.506 (14)
H22J	0.2397	0.9401	0.0209	0.062*	0.506 (14)
H22K	0.2631	0.8446	0.0215	0.062*	0.506 (14)
H22L	0.2324	0.8564	0.0475	0.062*	0.506 (14)
O23B	0.3048 (5)	0.9608 (10)	0.1497 (4)	0.038 (4)	0.506 (14)
C24B	0.3273 (9)	1.0457 (14)	0.1500 (10)	0.049 (7)	0.506 (14)
H24D	0.3132	1.0964	0.1587	0.074*	0.506 (14)
H24E	0.3555	1.0397	0.1687	0.074*	0.506 (14)
H24F	0.3283	1.0583	0.1228	0.074*	0.506 (14)
C300	0.4993 (18)	0.8723 (19)	0.2566 (11)	0.042 (7)	0.5
C301	0.4859 (7)	0.9520 (18)	0.2429 (8)	0.041 (4)	0.5
H301	0.4886	1.0012	0.2614	0.049*	0.5
C302	0.4667 (7)	0.9696 (18)	0.2003 (7)	0.040 (4)	0.5
C303	0.4741 (14)	0.893 (3)	0.1747 (18)	0.038 (7)	0.5
C304	0.4913 (9)	0.811 (3)	0.1940 (10)	0.037 (6)	0.5
O305	0.5041 (5)	0.7985 (11)	0.2342 (5)	0.037 (3)	0.5
C306	0.4596 (15)	0.897 (2)	0.1339 (11)	0.038 (8)	0.5
C307	0.4652 (10)	0.8224 (15)	0.1105 (10)	0.040 (5)	0.5
C308	0.4828 (8)	0.7387 (17)	0.1284 (9)	0.043 (5)	0.5
C309	0.4971 (7)	0.7363 (15)	0.1712 (9)	0.036 (5)	0.5
C310	0.5190 (9)	0.849 (3)	0.3003 (8)	0.045 (7)	0.5
C311	0.5345 (13)	0.916 (4)	0.3298 (13)	0.048 (9)	0.5
H311	0.5394	0.9764	0.3225	0.058*	0.5
C312	0.5434 (13)	0.889 (3)	0.3738 (13)	0.047 (8)	0.5
H312	0.5510	0.9348	0.3944	0.056*	0.5
C314	0.5282 (11)	0.734 (3)	0.3540 (10)	0.067 (8)	0.5
H314	0.5266	0.6715	0.3609	0.081*	0.5
C315	0.5184 (11)	0.760 (4)	0.3147 (10)	0.062 (9)	0.5
H315	0.5102	0.7129	0.2951	0.074*	0.5
O316	0.4467 (7)	1.0388 (14)	0.1866 (6)	0.061 (5)	0.5
O317	0.4441 (5)	0.9726 (10)	0.1113 (5)	0.036 (3)	0.5
C318	0.4006 (8)	0.9812 (18)	0.1010 (8)	0.046 (6)	0.5
H31A	0.3914	1.0367	0.0848	0.070*	0.5
H31B	0.3872	0.9273	0.0854	0.070*	0.5
H31C	0.3930	0.9854	0.1257	0.070*	0.5
O319	0.4513 (9)	0.8284 (17)	0.0674 (8)	0.053 (5)	0.5
C320	0.4821 (8)	0.857 (2)	0.0515 (9)	0.055 (6)	0.5
H32A	0.4707	0.8598	0.0220	0.083*	0.5
H32B	0.4920	0.9181	0.0621	0.083*	0.5
H32C	0.5051	0.8134	0.0593	0.083*	0.5
O321	0.4912 (6)	0.6645 (12)	0.1091 (6)	0.058 (5)	0.5
C322	0.4558 (9)	0.622 (2)	0.0805 (10)	0.067 (10)	0.5
H32D	0.4647	0.5693	0.0681	0.100*	0.5
H32E	0.4366	0.6016	0.0945	0.100*	0.5
H32F	0.4419	0.6667	0.0596	0.100*	0.5
O323	0.5180 (5)	0.6610 (10)	0.1923 (6)	0.050 (5)	0.5
C324	0.4935 (13)	0.576 (2)	0.1892 (11)	0.082 (11)	0.5
H32G	0.5111	0.5277	0.2052	0.123*	0.5
H32H	0.4704	0.5880	0.1995	0.123*	0.5
H32I	0.4827	0.5573	0.1609	0.123*	0.5
C313	0.5402 (12)	0.800 (2)	0.3833 (9)	0.058 (7)	0.5
O325	0.5509 (9)	0.791 (2)	0.4246 (8)	0.070 (7)	0.5
C326	0.5438 (15)	0.701 (3)	0.4372 (12)	0.106 (13)	0.5
H32J	0.5519	0.6984	0.4667	0.159*	0.5
H32K	0.5145	0.6852	0.4256	0.159*	0.5
H32L	0.5603	0.6562	0.4278	0.159*	0.5
C90A	0.2410 (9)	1.1803 (16)	0.0665 (15)	0.20 (2)
H90A	0.2258	1.1386	0.0443	0.242*
H90B	0.2483	1.1446	0.0919	0.242*
C91A	0.2153 (10)	1.248 (3)	0.0689 (13)	0.188 (18)
H91A	0.2000	1.2266	0.0870	0.226*
H91B	0.1947	1.2555	0.0417	0.226*
C92A	0.2317 (10)	1.3420 (18)	0.0832 (9)	0.126 (10)
H92A	0.2107	1.3884	0.0697	0.152*
H92B	0.2365	1.3465	0.1126	0.152*
C93A	0.2685 (12)	1.362 (2)	0.0755 (17)	0.25 (3)
H93A	0.2606	1.3964	0.0497	0.296*
H93B	0.2838	1.4059	0.0967	0.296*
C94A	0.2947 (8)	1.301 (3)	0.0731 (12)	0.168 (16)
H94A	0.3157	1.2957	0.1001	0.202*
H94B	0.3091	1.3250	0.0546	0.202*
C95A	0.2794 (10)	1.209 (2)	0.0595 (7)	0.123 (11)
H95A	0.3013	1.1643	0.0731	0.147*
H95B	0.2751	1.2049	0.0301	0.147*
C90B	0.4732 (11)	1.182 (3)	0.2445 (11)	0.107 (9)	0.5
H90C	0.4445	1.2030	0.2310	0.128*	0.5
H90D	0.4719	1.1168	0.2516	0.128*	0.5
C91B	0.4966 (12)	1.188 (2)	0.2133 (11)	0.092 (9)	0.5
H91C	0.5154	1.1348	0.2161	0.110*	0.5
H91D	0.4769	1.1889	0.1855	0.110*	0.5
C92B	0.5211 (11)	1.278 (3)	0.2230 (14)	0.090 (9)	0.5
H92C	0.5301	1.2969	0.2000	0.108*	0.5
H92D	0.5458	1.2703	0.2471	0.108*	0.5
C93B	0.4918 (15)	1.350 (2)	0.2311 (13)	0.135 (11)	0.5
H93C	0.4647	1.3465	0.2096	0.162*	0.5
H93D	0.5033	1.4122	0.2299	0.162*	0.5
C94B	0.4853 (14)	1.338 (3)	0.2726 (15)	0.115 (10)	0.5
H94C	0.5060	1.3739	0.2934	0.137*	0.5
H94D	0.4574	1.3591	0.2713	0.137*	0.5
C95B	0.4900 (12)	1.236 (3)	0.2836 (11)	0.096 (9)	0.5
H95C	0.5195	1.2205	0.2971	0.116*	0.5
H95D	0.4743	1.2205	0.3021	0.116*	0.5

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Zn1	0.0316 (7)	0.0242 (6)	0.0357 (7)	0.0018 (6)	0.0050 (6)	−0.0007 (5)
Zn2	0.0310 (7)	0.0229 (6)	0.0286 (6)	0.0005 (5)	0.0084 (5)	−0.0002 (5)
Zn3	0.0473 (9)	0.0184 (6)	0.0380 (7)	0.0033 (6)	0.0183 (6)	−0.0025 (5)
I11	0.0506 (4)	0.0229 (3)	0.0543 (4)	0.0071 (3)	0.0104 (3)	−0.0034 (3)
I12	0.0435 (4)	0.0390 (4)	0.0380 (4)	0.0072 (3)	0.0123 (3)	0.0006 (3)
I21	0.0335 (4)	0.0474 (4)	0.0351 (3)	0.0077 (3)	0.0110 (3)	0.0062 (3)
I22	0.0422 (4)	0.0263 (3)	0.0591 (5)	−0.0077 (3)	0.0096 (3)	−0.0059 (3)
I31	0.0682 (6)	0.0297 (3)	0.0403 (4)	0.0049 (3)	0.0105 (4)	0.0055 (3)
I32	0.0455 (4)	0.0243 (3)	0.0550 (4)	0.0004 (3)	0.0232 (3)	−0.0045 (3)
N101	0.036 (5)	0.024 (4)	0.031 (4)	0.003 (4)	0.010 (4)	0.000 (3)
C102	0.049 (7)	0.024 (5)	0.037 (6)	0.006 (5)	0.008 (5)	−0.003 (4)
C103	0.037 (6)	0.028 (5)	0.030 (5)	0.000 (4)	0.001 (4)	−0.005 (4)
C104	0.024 (5)	0.023 (5)	0.035 (5)	−0.005 (4)	0.010 (4)	0.001 (4)
C105	0.044 (6)	0.019 (5)	0.039 (6)	0.002 (4)	0.010 (5)	−0.004 (4)
C106	0.038 (6)	0.020 (5)	0.035 (5)	−0.005 (4)	0.009 (4)	−0.004 (4)
N111	0.041 (5)	0.019 (4)	0.029 (4)	−0.005 (4)	0.013 (4)	−0.002 (3)
C112	0.033 (5)	0.023 (5)	0.031 (5)	−0.003 (4)	0.008 (4)	0.001 (4)
C113	0.041 (6)	0.010 (4)	0.038 (5)	−0.004 (4)	0.009 (5)	−0.004 (4)
C114	0.027 (5)	0.013 (4)	0.043 (6)	−0.003 (4)	0.016 (4)	−0.003 (4)
C115	0.042 (6)	0.020 (5)	0.027 (5)	−0.006 (4)	0.002 (4)	0.002 (4)
C116	0.042 (6)	0.027 (5)	0.031 (5)	0.003 (5)	0.009 (5)	−0.001 (4)
N121	0.036 (5)	0.016 (4)	0.042 (5)	−0.001 (3)	0.015 (4)	0.001 (3)
C122	0.035 (5)	0.019 (4)	0.029 (5)	0.003 (4)	0.006 (4)	−0.002 (4)
C123	0.045 (7)	0.034 (6)	0.031 (5)	−0.001 (5)	0.008 (5)	−0.004 (4)
C124	0.045 (6)	0.017 (4)	0.029 (5)	−0.006 (4)	0.015 (4)	−0.003 (4)
C125	0.030 (5)	0.028 (5)	0.039 (6)	−0.007 (4)	0.011 (4)	−0.006 (4)
C126	0.043 (6)	0.025 (5)	0.028 (5)	0.008 (4)	0.010 (4)	−0.004 (4)
C131	0.024 (5)	0.023 (5)	0.036 (5)	−0.004 (4)	0.012 (4)	−0.001 (4)
N132	0.035 (5)	0.017 (4)	0.032 (4)	0.005 (3)	0.010 (4)	−0.002 (3)
C133	0.025 (5)	0.024 (5)	0.029 (5)	−0.003 (4)	0.009 (4)	−0.004 (4)
N134	0.029 (4)	0.020 (4)	0.034 (4)	0.003 (3)	0.011 (4)	−0.002 (3)
C135	0.035 (5)	0.027 (5)	0.028 (5)	0.005 (4)	0.011 (4)	0.001 (4)
N136	0.037 (5)	0.011 (3)	0.038 (5)	−0.002 (3)	0.007 (4)	−0.002 (3)
N141	0.031 (5)	0.034 (5)	0.034 (5)	−0.002 (4)	0.011 (4)	0.008 (4)
C142	0.027 (7)	0.128 (16)	0.093 (12)	0.034 (8)	0.037 (7)	0.065 (11)
C143	0.057 (10)	0.131 (17)	0.084 (12)	0.039 (11)	0.036 (9)	0.071 (12)
C144	0.028 (6)	0.050 (7)	0.044 (6)	0.007 (5)	0.008 (5)	0.015 (5)
C145	0.028 (5)	0.030 (5)	0.032 (5)	0.002 (4)	0.009 (4)	0.000 (4)
C146	0.029 (5)	0.022 (5)	0.039 (5)	0.000 (4)	0.017 (4)	0.001 (4)
N151	0.051 (6)	0.025 (4)	0.046 (5)	−0.001 (4)	0.024 (5)	0.007 (4)
C152	0.063 (8)	0.031 (6)	0.051 (7)	0.009 (6)	0.032 (6)	0.010 (5)
C153	0.050 (7)	0.031 (6)	0.059 (8)	0.001 (5)	0.028 (6)	0.005 (5)
C154	0.042 (6)	0.034 (6)	0.038 (6)	0.000 (5)	0.017 (5)	0.004 (5)
C155	0.055 (8)	0.037 (6)	0.047 (7)	−0.004 (6)	0.021 (6)	0.007 (5)
C156	0.076 (9)	0.013 (4)	0.050 (7)	−0.006 (5)	0.034 (6)	−0.003 (4)
N161	0.033 (5)	0.018 (4)	0.044 (5)	−0.003 (3)	0.007 (4)	−0.001 (3)
C162	0.041 (7)	0.050 (7)	0.044 (7)	0.015 (6)	0.011 (5)	0.003 (5)
C163	0.047 (7)	0.045 (7)	0.029 (5)	0.008 (6)	0.008 (5)	0.007 (5)
C164	0.037 (6)	0.024 (5)	0.031 (5)	−0.004 (4)	0.008 (4)	0.001 (4)
C165	0.020 (5)	0.044 (6)	0.036 (5)	−0.010 (4)	0.008 (4)	0.003 (5)
C166	0.027 (5)	0.027 (5)	0.032 (5)	−0.001 (4)	0.009 (4)	−0.001 (4)
C171	0.031 (5)	0.045 (6)	0.030 (5)	0.002 (5)	0.011 (4)	0.008 (5)
N172	0.033 (5)	0.038 (5)	0.037 (5)	0.002 (4)	0.013 (4)	0.010 (4)
C173	0.033 (6)	0.035 (6)	0.038 (6)	0.000 (5)	0.010 (5)	0.005 (4)
N174	0.040 (5)	0.038 (5)	0.031 (5)	−0.001 (4)	0.011 (4)	0.008 (4)
C175	0.021 (5)	0.028 (5)	0.042 (6)	−0.001 (4)	0.008 (4)	0.007 (4)
N176	0.029 (4)	0.032 (5)	0.034 (4)	−0.006 (4)	0.009 (4)	0.007 (4)
C200	0.029 (6)	0.040 (6)	0.055 (7)	0.004 (5)	0.008 (5)	−0.010 (5)
C201	0.042 (6)	0.028 (5)	0.045 (6)	0.000 (5)	0.020 (5)	−0.003 (5)
C202	0.042 (7)	0.032 (6)	0.045 (6)	−0.001 (5)	0.019 (5)	−0.004 (5)
C203	0.031 (6)	0.027 (5)	0.057 (7)	0.005 (5)	0.012 (5)	−0.007 (5)
C206	0.037 (6)	0.024 (5)	0.058 (7)	−0.003 (5)	0.016 (5)	−0.002 (5)
C207	0.058 (9)	0.035 (7)	0.056 (8)	0.005 (6)	−0.008 (7)	−0.008 (6)
C210	0.029 (6)	0.039 (6)	0.057 (7)	−0.002 (5)	0.009 (5)	−0.018 (5)
C211	0.051 (8)	0.050 (7)	0.055 (8)	−0.024 (6)	0.028 (6)	−0.020 (6)
C212	0.041 (7)	0.053 (8)	0.058 (8)	−0.015 (6)	0.028 (6)	−0.015 (6)
C214	0.068 (9)	0.022 (6)	0.060 (8)	0.006 (6)	0.010 (7)	−0.012 (5)
C215	0.062 (9)	0.046 (8)	0.055 (8)	0.012 (7)	0.002 (7)	−0.010 (6)
O216	0.082 (7)	0.023 (4)	0.053 (5)	0.002 (4)	0.025 (5)	−0.004 (4)
O217	0.040 (4)	0.029 (4)	0.051 (5)	−0.003 (3)	0.022 (4)	−0.005 (3)
C218	0.052 (8)	0.034 (6)	0.052 (7)	−0.008 (6)	0.021 (6)	−0.005 (5)
O219	0.039 (5)	0.051 (5)	0.055 (5)	0.002 (4)	0.006 (4)	−0.008 (4)
C220	0.043 (7)	0.066 (9)	0.057 (8)	0.007 (7)	0.009 (6)	0.015 (7)
C213	0.022 (5)	0.056 (8)	0.057 (8)	−0.007 (5)	0.010 (5)	−0.012 (6)
O225	0.054 (6)	0.041 (5)	0.057 (5)	0.005 (4)	0.011 (4)	−0.017 (4)
C226	0.069 (10)	0.039 (7)	0.051 (8)	−0.011 (7)	0.008 (7)	−0.017 (6)
C4A	0.032 (13)	0.019 (10)	0.035 (13)	0.004 (9)	0.014 (10)	0.001 (9)
O5A	0.030 (11)	0.034 (10)	0.040 (10)	−0.001 (8)	0.006 (8)	−0.004 (8)
C8A	0.015 (10)	0.033 (11)	0.046 (12)	−0.007 (9)	0.012 (9)	−0.005 (9)
C9A	0.021 (9)	0.032 (7)	0.039 (11)	−0.008 (6)	0.010 (8)	0.000 (6)
O21A	0.040 (10)	0.039 (9)	0.044 (9)	0.000 (7)	0.023 (8)	0.006 (7)
C22A	0.030 (15)	0.038 (17)	0.052 (16)	0.019 (13)	0.026 (13)	0.006 (12)
O23A	0.034 (8)	0.029 (7)	0.043 (8)	−0.005 (5)	0.015 (6)	0.000 (5)
C24A	0.048 (11)	0.047 (14)	0.047 (14)	0.006 (10)	0.023 (11)	0.006 (11)
C4B	0.036 (14)	0.045 (15)	0.029 (12)	0.003 (11)	0.023 (10)	0.003 (10)
O5B	0.025 (10)	0.029 (9)	0.043 (10)	−0.006 (7)	0.010 (7)	−0.015 (7)
C8B	0.015 (10)	0.025 (10)	0.064 (14)	−0.003 (8)	0.017 (10)	0.003 (9)
C9B	0.044 (12)	0.024 (7)	0.053 (13)	0.000 (7)	0.020 (10)	−0.003 (7)
O21B	0.067 (14)	0.022 (8)	0.052 (11)	0.009 (8)	0.007 (10)	−0.004 (7)
C22B	0.034 (16)	0.046 (18)	0.046 (15)	0.001 (13)	0.017 (12)	0.002 (11)
O23B	0.051 (9)	0.026 (7)	0.038 (8)	0.005 (6)	0.013 (7)	−0.001 (5)
C24B	0.051 (14)	0.025 (8)	0.080 (19)	0.005 (8)	0.031 (14)	−0.005 (8)
C300	0.030 (10)	0.066 (13)	0.05 (2)	0.000 (13)	0.033 (17)	0.001 (11)
C301	0.020 (8)	0.059 (11)	0.051 (8)	−0.003 (8)	0.023 (6)	0.001 (7)
C302	0.026 (9)	0.047 (9)	0.051 (9)	0.000 (7)	0.016 (6)	0.002 (6)
C303	0.021 (15)	0.046 (11)	0.051 (13)	0.002 (9)	0.015 (10)	0.002 (9)
C304	0.022 (13)	0.052 (16)	0.042 (14)	0.009 (12)	0.019 (11)	−0.007 (12)
O305	0.033 (8)	0.043 (9)	0.037 (8)	0.010 (7)	0.012 (6)	0.007 (6)
C306	0.043 (19)	0.030 (9)	0.036 (12)	−0.012 (9)	0.004 (10)	0.003 (8)
C307	0.024 (12)	0.040 (9)	0.050 (9)	−0.019 (8)	0.006 (7)	−0.010 (7)
C308	0.034 (11)	0.039 (9)	0.052 (12)	−0.018 (8)	0.006 (9)	−0.012 (7)
C309	0.024 (11)	0.024 (10)	0.058 (15)	0.002 (9)	0.010 (12)	−0.001 (10)
C310	0.023 (13)	0.08 (2)	0.034 (13)	−0.005 (13)	0.014 (10)	0.005 (15)
C311	0.022 (17)	0.09 (2)	0.029 (13)	0.024 (16)	0.005 (12)	0.000 (17)
C312	0.010 (12)	0.091 (15)	0.043 (14)	0.003 (10)	0.013 (11)	0.010 (10)
C314	0.05 (2)	0.088 (16)	0.054 (12)	0.000 (12)	0.010 (12)	0.022 (10)
C315	0.043 (19)	0.10 (3)	0.045 (17)	0.00 (2)	0.020 (14)	0.021 (19)
O316	0.070 (12)	0.059 (9)	0.045 (9)	0.021 (8)	0.006 (8)	−0.004 (7)
O317	0.026 (7)	0.030 (8)	0.053 (9)	0.002 (6)	0.016 (7)	0.003 (7)
C318	0.052 (15)	0.043 (13)	0.049 (14)	0.011 (12)	0.022 (12)	0.008 (11)
O319	0.039 (9)	0.068 (12)	0.048 (9)	−0.009 (9)	0.006 (6)	−0.009 (7)
C320	0.031 (10)	0.069 (17)	0.064 (12)	0.014 (11)	0.013 (9)	0.015 (11)
O321	0.045 (11)	0.039 (10)	0.082 (14)	0.013 (8)	0.010 (10)	−0.023 (9)
C322	0.051 (17)	0.044 (15)	0.08 (2)	0.005 (13)	−0.017 (15)	−0.037 (15)
O323	0.039 (9)	0.016 (7)	0.084 (13)	0.003 (7)	0.006 (9)	0.016 (7)
C324	0.10 (3)	0.052 (19)	0.09 (3)	0.03 (2)	0.02 (2)	0.023 (17)
C313	0.021 (15)	0.094 (16)	0.059 (10)	0.003 (11)	0.010 (8)	0.018 (9)
O325	0.036 (12)	0.117 (17)	0.054 (10)	−0.002 (13)	0.010 (8)	0.022 (9)
C326	0.09 (3)	0.13 (2)	0.08 (2)	−0.018 (18)	0.017 (19)	0.036 (15)
C90A	0.088 (19)	0.049 (13)	0.44 (7)	0.000 (13)	0.05 (3)	−0.04 (2)
C91A	0.13 (3)	0.18 (4)	0.31 (5)	−0.08 (3)	0.16 (3)	−0.06 (4)
C92A	0.16 (3)	0.089 (17)	0.16 (3)	0.044 (18)	0.10 (2)	0.008 (17)
C93A	0.16 (4)	0.09 (2)	0.54 (9)	−0.06 (2)	0.19 (5)	−0.08 (4)
C94A	0.061 (15)	0.22 (4)	0.23 (4)	−0.05 (2)	0.06 (2)	−0.05 (3)
C95A	0.15 (3)	0.15 (3)	0.080 (14)	0.08 (2)	0.050 (16)	0.023 (15)
C90B	0.069 (16)	0.13 (2)	0.136 (19)	0.013 (15)	0.047 (15)	0.006 (16)
C91B	0.057 (16)	0.10 (2)	0.128 (18)	0.016 (14)	0.044 (14)	0.026 (16)
C92B	0.067 (17)	0.10 (2)	0.123 (18)	−0.002 (15)	0.051 (15)	−0.010 (16)
C93B	0.098 (19)	0.14 (2)	0.16 (2)	−0.016 (16)	0.026 (17)	−0.011 (18)
C94B	0.070 (17)	0.15 (2)	0.147 (19)	−0.019 (16)	0.063 (15)	−0.022 (18)
C95B	0.058 (15)	0.13 (2)	0.127 (18)	−0.004 (16)	0.070 (14)	−0.022 (17)

Geometric parameters (Å, º)

Zn1—N161^i	2.066 (9)	C218—H21C	0.9800
Zn1—N101	2.067 (9)	O219—C220	1.440 (17)
Zn1—I12	2.5279 (17)	C220—H22A	0.9800
Zn1—I11	2.5556 (15)	C220—H22B	0.9800
Zn2—N141	2.053 (9)	C220—H22C	0.9800
Zn2—N111	2.062 (8)	C213—O225	1.364 (15)
Zn2—I22	2.5154 (16)	O225—C226	1.430 (15)
Zn2—I21	2.5436 (16)	C226—H22D	0.9800
Zn3—N121	2.049 (8)	C226—H22E	0.9800
Zn3—N151^ii	2.070 (10)	C226—H22F	0.9800
Zn3—I31	2.5344 (17)	C4A—O5A	1.40 (2)
Zn3—I32	2.5553 (17)	C4A—C9A	1.42 (2)
N101—C106	1.328 (13)	C8A—O21A	1.35 (2)
N101—C102	1.348 (14)	C8A—C9A	1.39 (2)
C102—C103	1.392 (15)	C9A—O23A	1.34 (2)
C102—H102	0.9500	O21A—C22A	1.43 (2)
C103—C104	1.371 (15)	C22A—H22G	0.9800
C103—H103	0.9500	C22A—H22H	0.9800
C104—C105	1.390 (14)	C22A—H22I	0.9800
C104—C131	1.478 (14)	O23A—C24A	1.46 (2)
C105—C106	1.391 (15)	C24A—H24A	0.9800
C105—H105	0.9500	C24A—H24B	0.9800
C106—H106	0.9500	C24A—H24C	0.9800
N111—C112	1.328 (13)	C4B—O5B	1.40 (2)
N111—C116	1.350 (13)	C4B—C9B	1.42 (2)
C112—C113	1.383 (14)	C8B—O21B	1.35 (2)
C112—H112	0.9500	C8B—C9B	1.39 (2)
C113—C114	1.382 (14)	C9B—O23B	1.34 (2)
C113—H113	0.9500	O21B—C22B	1.42 (2)
C114—C115	1.385 (13)	C22B—H22J	0.9800
C114—C133	1.501 (13)	C22B—H22K	0.9800
C115—C116	1.389 (14)	C22B—H22L	0.9800
C115—H115	0.9500	O23B—C24B	1.46 (2)
C116—H116	0.9500	C24B—H24D	0.9800
N121—C122	1.346 (13)	C24B—H24E	0.9800
N121—C126	1.351 (14)	C24B—H24F	0.9800
C122—C123	1.386 (15)	C300—C301	1.28 (4)
C122—H122	0.9500	C300—O305	1.37 (3)
C123—C124	1.395 (16)	C300—C310	1.50 (5)
C123—H123	0.9500	C301—C302	1.45 (4)
C124—C125	1.400 (14)	C301—H301	0.9500
C124—C135	1.483 (14)	C302—O316	1.22 (3)
C125—C126	1.371 (15)	C302—C303	1.50 (5)
C125—H125	0.9500	C303—C306	1.35 (7)
C126—H126	0.9500	C303—C304	1.39 (5)
C131—N132	1.335 (13)	C304—O305	1.34 (3)
C131—N136	1.347 (13)	C304—C309	1.41 (4)
N132—C133	1.346 (13)	C306—O317	1.36 (4)
C133—N134	1.309 (13)	C306—C307	1.41 (3)
N134—C135	1.338 (13)	C307—C308	1.41 (3)
C135—N136	1.329 (13)	C307—O319	1.43 (3)
N141—C146	1.320 (14)	C308—O321	1.35 (3)
N141—C142	1.354 (16)	C308—C309	1.42 (4)
C142—C143	1.35 (2)	C309—O323	1.39 (3)
C142—H142	0.9500	C310—C315	1.39 (5)
C143—C144	1.40 (2)	C310—C311	1.39 (5)
C143—H143	0.9500	C311—C312	1.52 (6)
C144—C145	1.364 (16)	C311—H311	0.9500
C144—C171	1.462 (15)	C312—C313	1.36 (4)
C145—C146	1.383 (14)	C312—H312	0.9500
C145—H145	0.9500	C314—C315	1.36 (4)
C146—H146	0.9500	C314—C313	1.36 (4)
N151—C152	1.338 (15)	C314—H314	0.9500
N151—C156	1.348 (13)	C315—H315	0.9500
N151—Zn3^iii	2.070 (10)	O317—C318	1.42 (3)
C152—C153	1.387 (17)	C318—H31A	0.9800
C152—H152	0.9500	C318—H31B	0.9800
C153—C154	1.391 (16)	C318—H31C	0.9800
C153—H153	0.9500	O319—C320	1.40 (4)
C154—C155	1.375 (17)	C320—H32A	0.9800
C154—C173	1.486 (15)	C320—H32B	0.9800
C155—C156	1.388 (16)	C320—H32C	0.9800
C155—H155	0.9500	O321—C322	1.44 (3)
C156—H156	0.9500	C322—H32D	0.9800
N161—C166	1.329 (14)	C322—H32E	0.9800
N161—C162	1.359 (15)	C322—H32F	0.9800
N161—Zn1^iv	2.066 (9)	O323—C324	1.47 (4)
C162—C163	1.353 (17)	C324—H32G	0.9800
C162—H162	0.9500	C324—H32H	0.9800
C163—C164	1.389 (15)	C324—H32I	0.9800
C163—H163	0.9500	C313—O325	1.38 (2)
C164—C165	1.375 (15)	O325—C326	1.44 (2)
C164—C175	1.485 (15)	C326—H32J	0.9800
C165—C166	1.379 (15)	C326—H32K	0.9800
C165—H165	0.9500	C326—H32L	0.9800
C166—H166	0.9500	C90A—C91A	1.34 (4)
C171—N172	1.338 (14)	C90A—C95A	1.47 (4)
C171—N176	1.344 (15)	C90A—H90A	0.9900
N172—C173	1.340 (14)	C90A—H90B	0.9900
C173—N174	1.297 (15)	C91A—C92A	1.50 (4)
N174—C175	1.333 (14)	C91A—H91A	0.9900
C175—N176	1.355 (13)	C91A—H91B	0.9900
C200—O5B	1.30 (2)	C92A—C93A	1.40 (4)
C200—C201	1.328 (16)	C92A—H92A	0.9900
C200—C210	1.466 (17)	C92A—H92B	0.9900
C200—O5A	1.49 (2)	C93A—C94A	1.28 (4)
C201—C202	1.459 (16)	C93A—H93A	0.9900
C201—H201	0.9500	C93A—H93B	0.9900
C202—O216	1.211 (14)	C94A—C95A	1.47 (4)
C202—C203	1.468 (17)	C94A—H94A	0.9900
C203—C4B	1.40 (2)	C94A—H94B	0.9900
C203—C206	1.403 (17)	C95A—H95A	0.9900
C203—C4A	1.41 (2)	C95A—H95B	0.9900
C206—O217	1.381 (13)	C90B—C95B	1.518 (19)
C206—C207	1.396 (18)	C90B—C91B	1.543 (19)
C207—O219	1.365 (16)	C90B—H90C	0.9900
C207—C8A	1.39 (2)	C90B—H90D	0.9900
C207—C8B	1.53 (2)	C91B—C92B	1.534 (19)
C210—C211	1.368 (19)	C91B—H91C	0.9900
C210—C215	1.408 (19)	C91B—H91D	0.9900
C211—C212	1.391 (17)	C92B—C93B	1.539 (19)
C211—H211	0.9500	C92B—H92C	0.9900
C212—C213	1.355 (19)	C92B—H92D	0.9900
C212—H212	0.9500	C93B—C94B	1.548 (19)
C214—C213	1.374 (19)	C93B—H93C	0.9900
C214—C215	1.401 (18)	C93B—H93D	0.9900
C214—H214	0.9500	C94B—C95B	1.527 (19)
C215—H215	0.9500	C94B—H94C	0.9900
O217—C218	1.432 (14)	C94B—H94D	0.9900
C218—H21A	0.9800	C95B—H95C	0.9900
C218—H21B	0.9800	C95B—H95D	0.9900
N161^i—Zn1—N101	99.7 (4)	O225—C226—H22D	109.5
N161^i—Zn1—I12	110.1 (3)	O225—C226—H22E	109.5
N101—Zn1—I12	109.7 (3)	H22D—C226—H22E	109.5
N161^i—Zn1—I11	103.6 (3)	O225—C226—H22F	109.5
N101—Zn1—I11	107.8 (2)	H22D—C226—H22F	109.5
I12—Zn1—I11	123.25 (6)	H22E—C226—H22F	109.5
N141—Zn2—N111	102.1 (4)	O5A—C4A—C203	119.7 (17)
N141—Zn2—I22	105.1 (3)	O5A—C4A—C9A	113.1 (16)
N111—Zn2—I22	112.2 (2)	C203—C4A—C9A	127.3 (17)
N141—Zn2—I21	110.3 (3)	C4A—O5A—C200	118.1 (16)
N111—Zn2—I21	103.8 (3)	O21A—C8A—C207	124.2 (16)
I22—Zn2—I21	121.73 (6)	O21A—C8A—C9A	119.0 (17)
N121—Zn3—N151^ii	102.2 (4)	C207—C8A—C9A	116.7 (17)
N121—Zn3—I31	108.6 (3)	O23A—C9A—C8A	120.5 (17)
N151^ii—Zn3—I31	111.8 (3)	O23A—C9A—C4A	121.7 (16)
N121—Zn3—I32	110.9 (3)	C8A—C9A—C4A	117.8 (17)
N151^ii—Zn3—I32	104.2 (3)	C8A—O21A—C22A	117.0 (18)
I31—Zn3—I32	117.90 (6)	O21A—C22A—H22G	109.5
C106—N101—C102	118.5 (9)	O21A—C22A—H22H	109.5
C106—N101—Zn1	120.7 (7)	H22G—C22A—H22H	109.5
C102—N101—Zn1	120.5 (7)	O21A—C22A—H22I	109.5
N101—C102—C103	121.3 (10)	H22G—C22A—H22I	109.5
N101—C102—H102	119.3	H22H—C22A—H22I	109.5
C103—C102—H102	119.3	C9A—O23A—C24A	113.8 (17)
C104—C103—C102	119.9 (10)	O23A—C24A—H24A	109.5
C104—C103—H103	120.1	O23A—C24A—H24B	109.5
C102—C103—H103	120.1	H24A—C24A—H24B	109.5
C103—C104—C105	118.8 (10)	O23A—C24A—H24C	109.5
C103—C104—C131	120.0 (9)	H24A—C24A—H24C	109.5
C105—C104—C131	121.2 (9)	H24B—C24A—H24C	109.5
C104—C105—C106	118.2 (9)	O5B—C4B—C203	126.9 (17)
C104—C105—H105	120.9	O5B—C4B—C9B	112.1 (17)
C106—C105—H105	120.9	C203—C4B—C9B	120.9 (17)
N101—C106—C105	123.2 (10)	C200—O5B—C4B	115.6 (16)
N101—C106—H106	118.4	O21B—C8B—C9B	115.3 (17)
C105—C106—H106	118.4	O21B—C8B—C207	119.6 (17)
C112—N111—C116	119.6 (9)	C9B—C8B—C207	121.3 (16)
C112—N111—Zn2	120.9 (7)	O23B—C9B—C8B	121.6 (17)
C116—N111—Zn2	118.1 (7)	O23B—C9B—C4B	120.1 (17)
N111—C112—C113	122.8 (10)	C8B—C9B—C4B	118.3 (16)
N111—C112—H112	118.6	C8B—O21B—C22B	119.4 (19)
C113—C112—H112	118.6	O21B—C22B—H22J	109.5
C114—C113—C112	118.4 (9)	O21B—C22B—H22K	109.5
C114—C113—H113	120.8	H22J—C22B—H22K	109.5
C112—C113—H113	120.8	O21B—C22B—H22L	109.5
C113—C114—C115	119.0 (9)	H22J—C22B—H22L	109.5
C113—C114—C133	118.2 (8)	H22K—C22B—H22L	109.5
C115—C114—C133	122.8 (9)	C9B—O23B—C24B	114.9 (17)
C114—C115—C116	119.7 (10)	O23B—C24B—H24D	109.5
C114—C115—H115	120.1	O23B—C24B—H24E	109.5
C116—C115—H115	120.1	H24D—C24B—H24E	109.5
N111—C116—C115	120.4 (10)	O23B—C24B—H24F	109.5
N111—C116—H116	119.8	H24D—C24B—H24F	109.5
C115—C116—H116	119.8	H24E—C24B—H24F	109.5
C122—N121—C126	117.5 (9)	C301—C300—O305	126 (3)
C122—N121—Zn3	118.7 (7)	C301—C300—C310	125 (3)
C126—N121—Zn3	123.8 (7)	O305—C300—C310	108 (3)
N121—C122—C123	123.0 (10)	C300—C301—C302	122 (3)
N121—C122—H122	118.5	C300—C301—H301	118.9
C123—C122—H122	118.5	C302—C301—H301	118.9
C122—C123—C124	118.9 (10)	O316—C302—C301	124 (2)
C122—C123—H123	120.5	O316—C302—C303	124 (3)
C124—C123—H123	120.5	C301—C302—C303	112 (3)
C123—C124—C125	118.3 (10)	C306—C303—C304	120 (4)
C123—C124—C135	119.4 (9)	C306—C303—C302	121 (3)
C125—C124—C135	122.3 (10)	C304—C303—C302	118 (5)
C126—C125—C124	118.8 (10)	O305—C304—C303	125 (4)
C126—C125—H125	120.6	O305—C304—C309	115 (3)
C124—C125—H125	120.6	C303—C304—C309	120 (3)
N121—C126—C125	123.5 (10)	C304—O305—C300	115 (3)
N121—C126—H126	118.3	C303—C306—O317	126 (3)
C125—C126—H126	118.3	C303—C306—C307	120 (4)
N132—C131—N136	125.2 (10)	O317—C306—C307	113 (3)
N132—C131—C104	116.6 (9)	C306—C307—C308	122 (3)
N136—C131—C104	118.2 (9)	C306—C307—O319	120 (3)
C131—N132—C133	114.1 (8)	C308—C307—O319	118 (2)
N134—C133—N132	125.9 (9)	O321—C308—C307	127 (3)
N134—C133—C114	118.1 (9)	O321—C308—C309	117 (2)
N132—C133—C114	115.8 (8)	C307—C308—C309	116 (2)
C133—N134—C135	114.8 (9)	O323—C309—C304	117 (3)
N136—C135—N134	125.7 (9)	O323—C309—C308	122 (2)
N136—C135—C124	119.1 (9)	C304—C309—C308	121 (2)
N134—C135—C124	115.2 (9)	C315—C310—C311	115 (3)
C135—N136—C131	114.2 (9)	C315—C310—C300	122 (3)
C146—N141—C142	116.7 (10)	C311—C310—C300	122 (3)
C146—N141—Zn2	121.4 (7)	C310—C311—C312	119 (4)
C142—N141—Zn2	121.8 (8)	C310—C311—H311	120.7
N141—C142—C143	122.8 (13)	C312—C311—H311	120.7
N141—C142—H142	118.6	C313—C312—C311	119 (4)
C143—C142—H142	118.6	C313—C312—H312	120.6
C142—C143—C144	119.7 (14)	C311—C312—H312	120.6
C142—C143—H143	120.2	C315—C314—C313	119 (4)
C144—C143—H143	120.2	C315—C314—H314	120.6
C145—C144—C143	117.8 (12)	C313—C314—H314	120.6
C145—C144—C171	123.6 (11)	C314—C315—C310	127 (4)
C143—C144—C171	118.5 (12)	C314—C315—H315	116.6
C144—C145—C146	118.8 (10)	C310—C315—H315	116.6
C144—C145—H145	120.6	C306—O317—C318	114 (3)
C146—C145—H145	120.6	O317—C318—H31A	109.5
N141—C146—C145	124.1 (10)	O317—C318—H31B	109.5
N141—C146—H146	117.9	H31A—C318—H31B	109.5
C145—C146—H146	117.9	O317—C318—H31C	109.5
C152—N151—C156	119.8 (10)	H31A—C318—H31C	109.5
C152—N151—Zn3^iii	122.6 (8)	H31B—C318—H31C	109.5
C156—N151—Zn3^iii	117.2 (8)	C320—O319—C307	113 (2)
N151—C152—C153	121.5 (11)	O319—C320—H32A	109.5
N151—C152—H152	119.3	O319—C320—H32B	109.5
C153—C152—H152	119.3	H32A—C320—H32B	109.5
C152—C153—C154	119.4 (11)	O319—C320—H32C	109.5
C152—C153—H153	120.3	H32A—C320—H32C	109.5
C154—C153—H153	120.3	H32B—C320—H32C	109.5
C155—C154—C153	118.2 (11)	C308—O321—C322	115 (2)
C155—C154—C173	120.8 (10)	O321—C322—H32D	109.5
C153—C154—C173	121.0 (11)	O321—C322—H32E	109.5
C154—C155—C156	120.3 (11)	H32D—C322—H32E	109.5
C154—C155—H155	119.9	O321—C322—H32F	109.5
C156—C155—H155	119.9	H32D—C322—H32F	109.5
N151—C156—C155	120.8 (11)	H32E—C322—H32F	109.5
N151—C156—H156	119.6	C309—O323—C324	116 (2)
C155—C156—H156	119.6	O323—C324—H32G	109.5
C166—N161—C162	116.7 (10)	O323—C324—H32H	109.5
C166—N161—Zn1^iv	124.2 (8)	H32G—C324—H32H	109.5
C162—N161—Zn1^iv	119.1 (8)	O323—C324—H32I	109.5
C163—C162—N161	123.1 (11)	H32G—C324—H32I	109.5
C163—C162—H162	118.4	H32H—C324—H32I	109.5
N161—C162—H162	118.4	C314—C313—C312	121 (3)
C162—C163—C164	119.2 (11)	C314—C313—O325	130 (3)
C162—C163—H163	120.4	C312—C313—O325	109 (3)
C164—C163—H163	120.4	C313—O325—C326	113 (2)
C165—C164—C163	118.7 (11)	O325—C326—H32J	109.5
C165—C164—C175	121.5 (10)	O325—C326—H32K	109.5
C163—C164—C175	119.9 (10)	H32J—C326—H32K	109.5
C164—C165—C166	118.4 (10)	O325—C326—H32L	109.5
C164—C165—H165	120.8	H32J—C326—H32L	109.5
C166—C165—H165	120.8	H32K—C326—H32L	109.5
N161—C166—C165	123.9 (10)	C91A—C90A—C95A	116 (3)
N161—C166—H166	118.1	C91A—C90A—H90A	108.3
C165—C166—H166	118.1	C95A—C90A—H90A	108.3
N172—C171—N176	124.3 (10)	C91A—C90A—H90B	108.3
N172—C171—C144	119.4 (11)	C95A—C90A—H90B	108.3
N176—C171—C144	116.3 (10)	H90A—C90A—H90B	107.4
C171—N172—C173	114.4 (10)	C90A—C91A—C92A	121 (3)
N174—C173—N172	126.9 (11)	C90A—C91A—H91A	107.2
N174—C173—C154	118.7 (10)	C92A—C91A—H91A	107.2
N172—C173—C154	114.4 (10)	C90A—C91A—H91B	107.2
C173—N174—C175	115.1 (10)	C92A—C91A—H91B	107.2
N174—C175—N176	124.4 (10)	H91A—C91A—H91B	106.8
N174—C175—C164	118.9 (9)	C93A—C92A—C91A	113 (2)
N176—C175—C164	116.7 (9)	C93A—C92A—H92A	109.0
C171—N176—C175	114.8 (9)	C91A—C92A—H92A	109.0
O5B—C200—C201	121.3 (13)	C93A—C92A—H92B	109.0
O5B—C200—C210	111.6 (12)	C91A—C92A—H92B	109.0
C201—C200—C210	125.7 (12)	H92A—C92A—H92B	107.8
C201—C200—O5A	119.6 (13)	C94A—C93A—C92A	124 (3)
C210—C200—O5A	112.9 (12)	C94A—C93A—H93A	106.3
C200—C201—C202	124.8 (12)	C92A—C93A—H93A	106.3
C200—C201—H201	117.6	C94A—C93A—H93B	106.3
C202—C201—H201	117.6	C92A—C93A—H93B	106.3
O216—C202—C201	122.6 (12)	H93A—C93A—H93B	106.4
O216—C202—C203	124.5 (11)	C93A—C94A—C95A	118 (3)
C201—C202—C203	112.8 (10)	C93A—C94A—H94A	107.8
C4B—C203—C206	120.5 (13)	C95A—C94A—H94A	107.8
C206—C203—C4A	111.2 (13)	C93A—C94A—H94B	107.8
C4B—C203—C202	113.2 (13)	C95A—C94A—H94B	107.8
C206—C203—C202	124.7 (10)	H94A—C94A—H94B	107.1
C4A—C203—C202	123.2 (13)	C94A—C95A—C90A	117 (2)
O217—C206—C207	118.2 (11)	C94A—C95A—H95A	108.1
O217—C206—C203	119.3 (11)	C90A—C95A—H95A	108.1
C207—C206—C203	122.2 (11)	C94A—C95A—H95B	108.1
O219—C207—C8A	114.0 (13)	C90A—C95A—H95B	108.1
O219—C207—C206	121.6 (12)	H95A—C95A—H95B	107.3
C8A—C207—C206	123.1 (13)	C95B—C90B—C91B	118 (2)
O219—C207—C8B	120.5 (13)	C95B—C90B—H90C	107.7
C206—C207—C8B	113.2 (14)	C91B—C90B—H90C	107.7
C211—C210—C215	118.5 (12)	C95B—C90B—H90D	107.7
C211—C210—C200	121.4 (12)	C91B—C90B—H90D	107.7
C215—C210—C200	120.1 (13)	H90C—C90B—H90D	107.1
C210—C211—C212	120.3 (13)	C92B—C91B—C90B	104.9 (19)
C210—C211—H211	119.9	C92B—C91B—H91C	110.8
C212—C211—H211	119.9	C90B—C91B—H91C	110.8
C213—C212—C211	121.5 (14)	C92B—C91B—H91D	110.8
C213—C212—H212	119.3	C90B—C91B—H91D	110.8
C211—C212—H212	119.3	H91C—C91B—H91D	108.8
C213—C214—C215	119.7 (12)	C91B—C92B—C93B	107 (2)
C213—C214—H214	120.1	C91B—C92B—H92C	110.4
C215—C214—H214	120.1	C93B—C92B—H92C	110.4
C214—C215—C210	120.1 (14)	C91B—C92B—H92D	110.4
C214—C215—H215	120.0	C93B—C92B—H92D	110.4
C210—C215—H215	120.0	H92C—C92B—H92D	108.6
C206—O217—C218	113.7 (9)	C92B—C93B—C94B	113 (2)
O217—C218—H21A	109.5	C92B—C93B—H93C	109.0
O217—C218—H21B	109.5	C94B—C93B—H93C	109.0
H21A—C218—H21B	109.5	C92B—C93B—H93D	109.0
O217—C218—H21C	109.5	C94B—C93B—H93D	109.0
H21A—C218—H21C	109.5	H93C—C93B—H93D	107.8
H21B—C218—H21C	109.5	C95B—C94B—C93B	108 (2)
C207—O219—C220	114.0 (11)	C95B—C94B—H94C	110.0
O219—C220—H22A	109.5	C93B—C94B—H94C	110.0
O219—C220—H22B	109.5	C95B—C94B—H94D	110.0
H22A—C220—H22B	109.5	C93B—C94B—H94D	110.0
O219—C220—H22C	109.5	H94C—C94B—H94D	108.4
H22A—C220—H22C	109.5	C90B—C95B—C94B	107 (2)
H22B—C220—H22C	109.5	C90B—C95B—H95C	110.3
C212—C213—O225	116.1 (13)	C94B—C95B—H95C	110.3
C212—C213—C214	119.7 (12)	C90B—C95B—H95D	110.3
O225—C213—C214	124.1 (12)	C94B—C95B—H95D	110.3
C213—O225—C226	117.0 (11)	H95C—C95B—H95D	108.6
C106—N101—C102—C103	0.8 (18)	C215—C210—C211—C212	−3 (2)
Zn1—N101—C102—C103	174.9 (9)	C200—C210—C211—C212	175.6 (12)
N101—C102—C103—C104	−1.2 (19)	C210—C211—C212—C213	−1 (2)
C102—C103—C104—C105	0.6 (17)	C213—C214—C215—C210	1 (2)
C102—C103—C104—C131	−177.3 (11)	C211—C210—C215—C214	3 (2)
C103—C104—C105—C106	0.2 (17)	C200—C210—C215—C214	−175.6 (13)
C131—C104—C105—C106	178.1 (10)	C207—C206—O217—C218	−81.7 (14)
C102—N101—C106—C105	0.1 (17)	C203—C206—O217—C218	104.6 (13)
Zn1—N101—C106—C105	−174.0 (9)	C8A—C207—O219—C220	94.6 (18)
C104—C105—C106—N101	−0.6 (18)	C206—C207—O219—C220	−72.9 (18)
C116—N111—C112—C113	1.0 (17)	C8B—C207—O219—C220	133.1 (16)
Zn2—N111—C112—C113	167.3 (8)	C211—C212—C213—O225	−179.1 (12)
N111—C112—C113—C114	−3.0 (17)	C211—C212—C213—C214	4 (2)
C112—C113—C114—C115	3.6 (16)	C215—C214—C213—C212	−4 (2)
C112—C113—C114—C133	−175.1 (10)	C215—C214—C213—O225	179.5 (13)
C113—C114—C115—C116	−2.4 (17)	C212—C213—O225—C226	164.8 (12)
C133—C114—C115—C116	176.1 (10)	C214—C213—O225—C226	−18.7 (19)
C112—N111—C116—C115	0.3 (17)	C206—C203—C4A—O5A	−177 (2)
Zn2—N111—C116—C115	−166.4 (9)	C202—C203—C4A—O5A	−7 (3)
C114—C115—C116—N111	0.5 (18)	C206—C203—C4A—C9A	5 (3)
C126—N121—C122—C123	0.5 (16)	C202—C203—C4A—C9A	175 (2)
Zn3—N121—C122—C123	−177.0 (9)	C203—C4A—O5A—C200	−3 (3)
N121—C122—C123—C124	0.5 (18)	C9A—C4A—O5A—C200	175 (2)
C122—C123—C124—C125	−1.6 (17)	C201—C200—O5A—C4A	14 (3)
C122—C123—C124—C135	176.7 (10)	C210—C200—O5A—C4A	179.3 (19)
C123—C124—C125—C126	1.7 (16)	O219—C207—C8A—O21A	7 (3)
C135—C124—C125—C126	−176.6 (10)	C206—C207—C8A—O21A	174.4 (18)
C122—N121—C126—C125	−0.4 (17)	O219—C207—C8A—C9A	−176.0 (17)
Zn3—N121—C126—C125	176.9 (8)	C206—C207—C8A—C9A	−9 (3)
C124—C125—C126—N121	−0.7 (18)	O21A—C8A—C9A—O23A	−2 (3)
C103—C104—C131—N132	−3.2 (15)	C207—C8A—C9A—O23A	−179.3 (19)
C105—C104—C131—N132	178.9 (10)	O21A—C8A—C9A—C4A	177 (2)
C103—C104—C131—N136	174.6 (10)	C207—C8A—C9A—C4A	0 (3)
C105—C104—C131—N136	−3.3 (15)	O5A—C4A—C9A—O23A	2 (3)
N136—C131—N132—C133	2.2 (15)	C203—C4A—C9A—O23A	−179 (2)
C104—C131—N132—C133	179.8 (9)	O5A—C4A—C9A—C8A	−177 (2)
C131—N132—C133—N134	0.4 (15)	C203—C4A—C9A—C8A	1 (4)
C131—N132—C133—C114	−175.6 (9)	C207—C8A—O21A—C22A	55 (3)
C113—C114—C133—N134	−21.6 (14)	C9A—C8A—O21A—C22A	−122 (2)
C115—C114—C133—N134	159.8 (10)	C8A—C9A—O23A—C24A	92 (2)
C113—C114—C133—N132	154.6 (10)	C4A—C9A—O23A—C24A	−88 (3)
C115—C114—C133—N132	−24.0 (15)	C206—C203—C4B—O5B	−176 (2)
N132—C133—N134—C135	−2.8 (15)	C202—C203—C4B—O5B	18 (3)
C114—C133—N134—C135	173.1 (9)	C206—C203—C4B—C9B	0 (3)
C133—N134—C135—N136	3.0 (16)	C202—C203—C4B—C9B	−166 (2)
C133—N134—C135—C124	−176.1 (9)	C201—C200—O5B—C4B	−19 (3)
C123—C124—C135—N136	−179.9 (10)	C210—C200—O5B—C4B	173.6 (18)
C125—C124—C135—N136	−1.6 (16)	C203—C4B—O5B—C200	2 (4)
C123—C124—C135—N134	−0.7 (15)	C9B—C4B—O5B—C200	−174 (2)
C125—C124—C135—N134	177.5 (10)	O219—C207—C8B—O21B	−26 (3)
N134—C135—N136—C131	−0.7 (16)	C206—C207—C8B—O21B	177.8 (17)
C124—C135—N136—C131	178.3 (9)	O219—C207—C8B—C9B	176.8 (18)
N132—C131—N136—C135	−2.1 (16)	C206—C207—C8B—C9B	21 (3)
C104—C131—N136—C135	−179.6 (9)	O21B—C8B—C9B—O23B	14 (3)
C146—N141—C142—C143	3 (3)	C207—C8B—C9B—O23B	171.8 (19)
Zn2—N141—C142—C143	179.7 (17)	O21B—C8B—C9B—C4B	−168 (2)
N141—C142—C143—C144	−2 (4)	C207—C8B—C9B—C4B	−10 (3)
C142—C143—C144—C145	−1 (3)	O5B—C4B—C9B—O23B	−6 (3)
C142—C143—C144—C171	−177.5 (18)	C203—C4B—C9B—O23B	177 (2)
C143—C144—C145—C146	2 (2)	O5B—C4B—C9B—C8B	176 (2)
C171—C144—C145—C146	178.7 (11)	C203—C4B—C9B—C8B	0 (4)
C142—N141—C146—C145	−1.5 (18)	C9B—C8B—O21B—C22B	−142 (2)
Zn2—N141—C146—C145	−178.1 (8)	C207—C8B—O21B—C22B	59 (3)
C144—C145—C146—N141	−1.1 (17)	C8B—C9B—O23B—C24B	−93 (3)
C156—N151—C152—C153	2 (2)	C4B—C9B—O23B—C24B	89 (3)
Zn3^iii—N151—C152—C153	174.7 (10)	O305—C300—C301—C302	12 (6)
N151—C152—C153—C154	−3 (2)	C310—C300—C301—C302	−179 (3)
C152—C153—C154—C155	3 (2)	C300—C301—C302—O316	166 (3)
C152—C153—C154—C173	−176.6 (12)	C300—C301—C302—C303	−14 (4)
C153—C154—C155—C156	−3 (2)	O316—C302—C303—C306	2 (6)
C173—C154—C155—C156	176.8 (12)	C301—C302—C303—C306	−178 (4)
C152—N151—C156—C155	−2 (2)	O316—C302—C303—C304	−169 (3)
Zn3^iii—N151—C156—C155	−174.8 (10)	C301—C302—C303—C304	10 (5)
C154—C155—C156—N151	2 (2)	C306—C303—C304—O305	−176 (4)
C166—N161—C162—C163	0.9 (19)	C302—C303—C304—O305	−4 (6)
Zn1^iv—N161—C162—C163	−179.5 (11)	C306—C303—C304—C309	6 (6)
N161—C162—C163—C164	0 (2)	C302—C303—C304—C309	177 (3)
C162—C163—C164—C165	0.2 (18)	C303—C304—O305—C300	0 (5)
C162—C163—C164—C175	−179.5 (12)	C309—C304—O305—C300	179 (3)
C163—C164—C165—C166	−0.7 (16)	C301—C300—O305—C304	−4 (6)
C175—C164—C165—C166	179.0 (10)	C310—C300—O305—C304	−174 (3)
C162—N161—C166—C165	−1.5 (16)	C304—C303—C306—O317	−176 (4)
Zn1^iv—N161—C166—C165	179.0 (8)	C302—C303—C306—O317	13 (8)
C164—C165—C166—N161	1.4 (16)	C304—C303—C306—C307	−6 (7)
C145—C144—C171—N172	162.1 (12)	C302—C303—C306—C307	−177 (4)
C143—C144—C171—N172	−22 (2)	C303—C306—C307—C308	5 (6)
C145—C144—C171—N176	−17.4 (18)	O317—C306—C307—C308	177 (3)
C143—C144—C171—N176	159.0 (15)	C303—C306—C307—O319	−178 (4)
N176—C171—N172—C173	−1.7 (17)	O317—C306—C307—O319	−6 (5)
C144—C171—N172—C173	178.9 (11)	C306—C307—C308—O321	−177 (3)
C171—N172—C173—N174	−0.3 (18)	O319—C307—C308—O321	6 (4)
C171—N172—C173—C154	−177.7 (10)	C306—C307—C308—C309	−4 (4)
C155—C154—C173—N174	151.4 (12)	O319—C307—C308—C309	179 (2)
C153—C154—C173—N174	−28.6 (18)	O305—C304—C309—O323	−5 (4)
C155—C154—C173—N172	−30.9 (17)	C303—C304—C309—O323	174 (3)
C153—C154—C173—N172	149.0 (12)	O305—C304—C309—C308	176 (2)
N172—C173—N174—C175	0.8 (18)	C303—C304—C309—C308	−5 (4)
C154—C173—N174—C175	178.1 (10)	O321—C308—C309—O323	−1 (4)
C173—N174—C175—N176	0.6 (16)	C307—C308—C309—O323	−175 (2)
C173—N174—C175—C164	179.1 (10)	O321—C308—C309—C304	178 (2)
C165—C164—C175—N174	158.6 (10)	C307—C308—C309—C304	4 (4)
C163—C164—C175—N174	−21.8 (16)	C301—C300—C310—C315	155 (4)
C165—C164—C175—N176	−22.8 (15)	O305—C300—C310—C315	−35 (5)
C163—C164—C175—N176	156.9 (11)	C301—C300—C310—C311	−17 (6)
N172—C171—N176—C175	3.0 (17)	O305—C300—C310—C311	154 (3)
C144—C171—N176—C175	−177.6 (10)	C315—C310—C311—C312	−8 (5)
N174—C175—N176—C171	−2.4 (16)	C300—C310—C311—C312	164 (4)
C164—C175—N176—C171	179.1 (9)	C310—C311—C312—C313	7 (6)
O5B—C200—C201—C202	16 (2)	C313—C314—C315—C310	0 (6)
C210—C200—C201—C202	−178.8 (12)	C311—C310—C315—C314	5 (5)
O5A—C200—C201—C202	−15 (2)	C300—C310—C315—C314	−167 (4)
C200—C201—C202—O216	−171.8 (13)	C303—C306—O317—C318	−93 (5)
C200—C201—C202—C203	5.4 (18)	C307—C306—O317—C318	96 (4)
O216—C202—C203—C4B	157.3 (17)	C306—C307—O319—C320	94 (4)
C201—C202—C203—C4B	−19.9 (19)	C308—C307—O319—C320	−89 (3)
O216—C202—C203—C206	−8 (2)	C307—C308—O321—C322	−63 (4)
C201—C202—C203—C206	174.5 (11)	C309—C308—O321—C322	125 (3)
O216—C202—C203—C4A	−176.8 (19)	C304—C309—O323—C324	113 (3)
C201—C202—C203—C4A	6 (2)	C308—C309—O323—C324	−68 (3)
C4B—C203—C206—O217	−174.4 (16)	C315—C314—C313—C312	−1 (6)
C4A—C203—C206—O217	159.9 (16)	C315—C314—C313—O325	179 (4)
C202—C203—C206—O217	−9.7 (18)	C311—C312—C313—C314	−2 (6)
C4B—C203—C206—C207	12 (2)	C311—C312—C313—O325	178 (3)
C4A—C203—C206—C207	−14 (2)	C314—C313—O325—C326	−7 (6)
C202—C203—C206—C207	176.8 (13)	C312—C313—O325—C326	173 (4)
O217—C206—C207—O219	9 (2)	C95A—C90A—C91A—C92A	−28 (7)
C203—C206—C207—O219	−177.0 (13)	C90A—C91A—C92A—C93A	27 (6)
O217—C206—C207—C8A	−156.9 (17)	C91A—C92A—C93A—C94A	−28 (8)
C203—C206—C207—C8A	17 (3)	C92A—C93A—C94A—C95A	29 (8)
O217—C206—C207—C8B	165.2 (13)	C93A—C94A—C95A—C90A	−26 (6)
C203—C206—C207—C8B	−21 (2)	C91A—C90A—C95A—C94A	26 (6)
O5B—C200—C210—C211	143.1 (16)	C95B—C90B—C91B—C92B	−23 (5)
C201—C200—C210—C211	−24 (2)	C90B—C91B—C92B—C93B	−43 (4)
O5A—C200—C210—C211	172.0 (14)	C91B—C92B—C93B—C94B	74 (4)
O5B—C200—C210—C215	−38 (2)	C92B—C93B—C94B—C95B	−29 (5)
C201—C200—C210—C215	154.9 (14)	C91B—C90B—C95B—C94B	67 (4)
O5A—C200—C210—C215	−10 (2)	C93B—C94B—C95B—C90B	−34 (5)

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

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
C102—H102···I11	0.95	3.09	3.755 (11)	128
C103—H103···I32^v	0.95	3.23	3.929 (11)	132
C105—H105···I21^vi	0.95	3.20	4.089 (10)	157
C106—H106···I22^vi	0.95	3.19	3.806 (10)	124
C112—H112···I11^vi	0.95	3.26	3.959 (10)	132
C115—H115···I32^v	0.95	3.33	4.251 (10)	165
C116—H116···I31^v	0.95	3.27	3.983 (11)	133
C122—H122···I31	0.95	3.04	3.720 (10)	129
C125—H125···I21^vi	0.95	3.15	4.019 (11)	153
C142—H142···I21	0.95	3.21	3.853 (14)	127
C152—H152···O216^iii	0.95	2.29	3.148 (14)	149
C155—H155···O316^vii	0.95	2.61	3.27 (2)	127
C156—H156···I32^iii	0.95	3.30	3.763 (13)	112
C166—H166···I12^iv	0.95	3.28	3.902 (10)	125
C201—H201···O323^viii	0.95	2.51	3.43 (2)	161
C212—H212···I11^vi	0.95	3.19	3.973 (14)	141
C218—H21A···I12^ix	0.98	3.29	4.027 (13)	133
C218—H21C···I21^vi	0.98	3.18	3.861 (14)	128
C218—H21C···O219	0.98	2.59	3.145 (16)	116
C220—H22C···O217	0.98	2.40	3.011 (16)	120
C226—H22F···I31^v	0.98	3.24	4.209 (15)	169
C22A—H22H···O219	0.98	2.23	2.86 (3)	121
C22B—H22K···O219	0.98	2.25	2.93 (3)	126
C22B—H22L···I21^vi	0.98	3.27	4.00 (3)	133
C318—H31A···N172^x	0.98	2.63	3.45 (3)	141
C320—H32C···I11^xi	0.98	3.21	4.15 (3)	161
C322—H32E···O217	0.98	2.56	3.40 (4)	143
C324—H32H···O216	0.98	2.49	3.38 (4)	151

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

(heptamethoxyflavone)

Crystal data

C67H66I6N12O9Zn3	F(000) = 8256
Mr = 2140.82	Dx = 1.823 Mg m^−3
Monoclinic, C2/c	Cu Kα radiation, λ = 1.54184 Å
a = 34.9043 (9) Å	Cell parameters from 14778 reflections
b = 14.9550 (2) Å	θ = 3.6–73.7°
c = 30.3469 (8) Å	µ = 20.21 mm^−1
β = 100.074 (2)°	T = 100 K
V = 15596.7 (6) Å^3	Block, colorless
Z = 8	0.15 × 0.08 × 0.06 mm

Data collection

SuperNova, Dual, Cu at zero, AtlasS2 diffractometer	16238 independent reflections
Radiation source: sealed X-ray tube, SuperNova (Cu) X-ray Source	11507 reflections with I > 2σ(I)
Mirror monochromator	Rint = 0.049
Detector resolution: 5.2332 pixels mm^-1	θmax = 76.5°, θmin = 3.6°
ω scans	h = −39→43
Absorption correction: gaussian CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) 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 = −18→18
Tmin = 0.176, Tmax = 0.437	l = −38→37
75828 measured reflections

Refinement

Refinement on F^2	Primary atom site location: iterative
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.054	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.155	H-atom parameters constrained
S = 1.03	w = 1/[σ^2(Fo^2) + (0.065P)^2 + 38.2948P] where P = (Fo^2 + 2Fc^2)/3
16238 reflections	(Δ/σ)max = 0.001
1293 parameters	Δρmax = 1.01 e Å^−3
701 restraints	Δρmin = −0.68 e Å^−3

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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
Zn1	0.92055 (3)	0.37438 (5)	0.90318 (3)	0.0777 (3)
Zn2	0.63142 (3)	0.40821 (6)	0.55935 (4)	0.0806 (3)
Zn3	0.33033 (3)	0.64335 (5)	0.72889 (4)	0.0794 (3)
N101	0.88242 (16)	0.4450 (3)	0.85569 (19)	0.0737 (15)
C102	0.8509 (2)	0.4076 (3)	0.8308 (2)	0.0740 (18)
H102	0.8445	0.3476	0.8368	0.089*
C103	0.82758 (19)	0.4530 (4)	0.7968 (2)	0.0729 (17)
H103	0.8061	0.4240	0.7790	0.087*
C104	0.83586 (17)	0.5413 (3)	0.7890 (2)	0.0631 (14)
C105	0.8682 (2)	0.5801 (4)	0.8142 (3)	0.081 (2)
H105	0.8745	0.6408	0.8096	0.097*
C106	0.8910 (2)	0.5292 (4)	0.8459 (3)	0.087 (2)
H106	0.9141	0.5551	0.8619	0.105*
N111	0.67261 (16)	0.4737 (3)	0.6055 (2)	0.0721 (14)
C112	0.6774 (2)	0.5603 (4)	0.6031 (3)	0.088 (2)
H112	0.6602	0.5928	0.5811	0.105*
C113	0.7062 (2)	0.6071 (4)	0.6312 (3)	0.084 (2)
H113	0.7087	0.6700	0.6282	0.100*
C114	0.73109 (18)	0.5607 (4)	0.6632 (2)	0.0651 (14)
C115	0.7261 (2)	0.4687 (4)	0.6652 (3)	0.082 (2)
H115	0.7429	0.4342	0.6867	0.099*
C116	0.6971 (2)	0.4281 (4)	0.6361 (3)	0.085 (2)
H116	0.6941	0.3651	0.6377	0.101*
N121	0.81684 (18)	1.0081 (3)	0.7253 (2)	0.0747 (14)
C122	0.7898 (3)	0.9731 (5)	0.6947 (3)	0.101 (3)
H122	0.7747	1.0120	0.6738	0.121*
C123	0.7820 (3)	0.8828 (5)	0.6914 (3)	0.099 (3)
H123	0.7618	0.8608	0.6688	0.119*
C124	0.80338 (19)	0.8254 (4)	0.7206 (3)	0.0701 (15)
C125	0.8312 (3)	0.8614 (4)	0.7536 (3)	0.096 (3)
H125	0.8462	0.8239	0.7753	0.116*
C126	0.8371 (3)	0.9528 (5)	0.7546 (3)	0.106 (3)
H126	0.8565	0.9771	0.7773	0.127*
C131	0.81176 (16)	0.5945 (3)	0.7532 (2)	0.0591 (13)
N132	0.78270 (14)	0.5530 (3)	0.72648 (18)	0.0612 (11)
C133	0.76238 (18)	0.6048 (4)	0.6945 (2)	0.0642 (14)
N134	0.76802 (15)	0.6929 (3)	0.68989 (19)	0.0667 (12)
C135	0.79668 (18)	0.7272 (4)	0.7197 (2)	0.0654 (14)
N136	0.81999 (14)	0.6807 (3)	0.75125 (18)	0.0621 (11)
N141	0.58467 (18)	0.4944 (4)	0.5543 (2)	0.0786 (15)
C142	0.5681 (4)	0.5070 (11)	0.5893 (4)	0.169 (7)
H142	0.5796	0.4801	0.6169	0.202*
C143	0.5350 (4)	0.5570 (11)	0.5884 (5)	0.186 (9)
H143	0.5227	0.5600	0.6139	0.224*
C144	0.52014 (18)	0.6020 (4)	0.5505 (2)	0.0672 (15)
C145	0.5387 (2)	0.5958 (5)	0.5162 (3)	0.0826 (19)
H145	0.5298	0.6290	0.4897	0.099*
C146	0.5709 (2)	0.5417 (5)	0.5185 (3)	0.0792 (18)
H146	0.5836	0.5384	0.4934	0.095*
N151	0.36102 (19)	0.6563 (3)	0.6771 (2)	0.0765 (15)
C152	0.3554 (3)	0.7244 (5)	0.6483 (3)	0.097 (3)
H152	0.3343	0.7640	0.6496	0.116*
C153	0.3784 (3)	0.7400 (5)	0.6173 (4)	0.099 (3)
H153	0.3735	0.7903	0.5980	0.119*
C154	0.40822 (18)	0.6840 (4)	0.6138 (2)	0.0648 (14)
C155	0.4127 (4)	0.6115 (7)	0.6412 (4)	0.129 (5)
H155	0.4326	0.5691	0.6394	0.155*
C156	0.3883 (4)	0.5997 (7)	0.6715 (4)	0.133 (5)
H156	0.3914	0.5473	0.6895	0.160*
N161	0.43573 (17)	1.0194 (3)	0.4470 (2)	0.0748 (15)
C162	0.4666 (2)	0.9679 (4)	0.4468 (2)	0.0736 (17)
H162	0.4851	0.9847	0.4287	0.088*
C163	0.47308 (18)	0.8905 (4)	0.4722 (2)	0.0723 (17)
H163	0.4955	0.8550	0.4712	0.087*
C164	0.44695 (18)	0.8659 (4)	0.4985 (2)	0.0660 (15)
C165	0.4150 (3)	0.9188 (7)	0.4988 (4)	0.128 (5)
H165	0.3963	0.9037	0.5169	0.153*
C166	0.4106 (3)	0.9946 (7)	0.4725 (4)	0.132 (5)
H166	0.3883	1.0308	0.4726	0.159*
C171	0.48578 (17)	0.6605 (4)	0.5503 (2)	0.0657 (15)
N172	0.46286 (15)	0.6415 (3)	0.57983 (19)	0.0679 (13)
C173	0.43392 (18)	0.6995 (4)	0.5809 (2)	0.0632 (14)
N174	0.42766 (15)	0.7728 (3)	0.55540 (18)	0.0652 (12)
C175	0.45193 (17)	0.7834 (4)	0.5265 (2)	0.0627 (14)
N176	0.48157 (14)	0.7294 (3)	0.52177 (17)	0.0625 (11)
I11A	0.97985 (12)	0.3452 (3)	0.86483 (13)	0.0858 (10)	0.48 (2)
I12A	0.88610 (15)	0.2684 (2)	0.94117 (15)	0.0894 (9)	0.48 (2)
I21A	0.65695 (18)	0.4239 (3)	0.48435 (15)	0.1045 (10)	0.605 (18)
I22A	0.61095 (12)	0.27036 (19)	0.5950 (2)	0.1292 (14)	0.605 (18)
I31A	0.38059 (13)	0.66731 (18)	0.80148 (9)	0.1008 (9)	0.728 (14)
I32A	0.27132 (9)	0.74084 (17)	0.70838 (7)	0.0926 (6)	0.728 (14)
I11B	0.97794 (15)	0.3322 (5)	0.8693 (2)	0.1216 (15)	0.52 (2)
I12B	0.8753 (4)	0.2710 (3)	0.94417 (13)	0.0949 (14)	0.52 (2)
I21B	0.65412 (18)	0.3938 (10)	0.4894 (3)	0.112 (2)	0.395 (18)
I22B	0.61487 (19)	0.2660 (4)	0.6040 (3)	0.1042 (12)	0.395 (18)
I31B	0.3687 (4)	0.6700 (4)	0.7994 (3)	0.104 (2)	0.272 (14)
I32B	0.2631 (4)	0.7261 (7)	0.6987 (6)	0.146 (3)	0.272 (14)
C201	0.5521 (7)	0.7760 (11)	0.2320 (7)	0.082 (5)	0.401 (6)
C202	0.5617 (8)	0.6990 (12)	0.2498 (6)	0.093 (6)	0.401 (6)
C203	0.5941 (10)	0.6918 (14)	0.2922 (8)	0.107 (8)	0.401 (6)
C204	0.6081 (10)	0.7770 (14)	0.3172 (7)	0.115 (7)	0.401 (6)
C205	0.5963 (9)	0.8566 (14)	0.2947 (9)	0.095 (6)	0.401 (6)
O206	0.5682 (6)	0.8536 (14)	0.2548 (7)	0.098 (5)	0.401 (6)
C207	0.6097 (15)	0.938 (3)	0.305 (2)	0.135 (11)	0.401 (6)
C208	0.6327 (11)	0.9476 (18)	0.3504 (14)	0.148 (10)	0.401 (6)
C209	0.6426 (11)	0.8653 (18)	0.3740 (10)	0.132 (9)	0.401 (6)
C210	0.6352 (9)	0.7764 (13)	0.3576 (7)	0.130 (9)	0.401 (6)
C211	0.5244 (7)	0.7970 (12)	0.1905 (6)	0.081 (5)	0.401 (6)
C212	0.5060 (10)	0.8783 (18)	0.1859 (11)	0.120 (8)	0.401 (6)
H212	0.5114	0.9221	0.2088	0.144*	0.401 (6)
C213	0.4787 (7)	0.8961 (15)	0.1461 (8)	0.115 (8)	0.401 (6)
H213	0.4681	0.9545	0.1413	0.138*	0.401 (6)
C214	0.4671 (8)	0.8296 (15)	0.1139 (8)	0.115 (7)	0.401 (6)
C215	0.4844 (10)	0.7423 (16)	0.1225 (8)	0.119 (8)	0.401 (6)
C216	0.5140 (10)	0.7295 (19)	0.1589 (8)	0.116 (8)	0.401 (6)
H216	0.5275	0.6741	0.1622	0.140*	0.401 (6)
O217	0.5969 (14)	0.6139 (13)	0.3104 (8)	0.219 (19)	0.401 (6)
O218	0.5898 (8)	1.0083 (14)	0.2886 (13)	0.185 (11)	0.401 (6)
C219	0.5942 (10)	1.076 (3)	0.2658 (17)	0.20 (2)	0.401 (6)
H21A	0.5704	1.1125	0.2618	0.299*	0.401 (6)
H21B	0.6161	1.1118	0.2814	0.299*	0.401 (6)
H21C	0.5996	1.0580	0.2365	0.299*	0.401 (6)
O220	0.6318 (11)	1.022 (2)	0.3745 (16)	0.231 (16)	0.401 (6)
C221	0.6671 (12)	1.072 (2)	0.3853 (19)	0.30 (3)	0.401 (6)
H22A	0.6627	1.1247	0.4029	0.448*	0.401 (6)
H22B	0.6873	1.0345	0.4027	0.448*	0.401 (6)
H22C	0.6756	1.0911	0.3576	0.448*	0.401 (6)
O226	0.4421 (5)	0.8367 (12)	0.0797 (6)	0.114 (5)	0.401 (6)
C227	0.4199 (9)	0.923 (2)	0.0753 (12)	0.147 (13)	0.401 (6)
H22J	0.4010	0.9221	0.0474	0.221*	0.401 (6)
H22K	0.4063	0.9292	0.1007	0.221*	0.401 (6)
H22L	0.4380	0.9726	0.0749	0.221*	0.401 (6)
O228	0.4771 (9)	0.6902 (13)	0.0880 (7)	0.166 (10)	0.401 (6)
C229	0.486 (2)	0.5968 (17)	0.0990 (16)	0.27 (3)	0.401 (6)
H22M	0.4797	0.5605	0.0718	0.407*	0.401 (6)
H22N	0.5133	0.5904	0.1120	0.407*	0.401 (6)
H22O	0.4697	0.5766	0.1207	0.407*	0.401 (6)
O230	0.5423 (10)	0.631 (2)	0.2341 (7)	0.149 (8)	0.401 (6)
C231	0.5726 (15)	0.571 (3)	0.2141 (14)	0.23 (2)	0.401 (6)
H23A	0.5597	0.5159	0.2013	0.347*	0.401 (6)
H23B	0.5825	0.6040	0.1908	0.347*	0.401 (6)
H23C	0.5942	0.5547	0.2380	0.347*	0.401 (6)
O222	0.6719 (9)	0.866 (2)	0.4134 (7)	0.173 (10)	0.401 (6)
C223	0.6512 (17)	0.899 (5)	0.4467 (16)	0.30 (4)	0.401 (6)
H22D	0.6689	0.9019	0.4756	0.450*	0.401 (6)
H22E	0.6411	0.9587	0.4383	0.450*	0.401 (6)
H22F	0.6296	0.8586	0.4492	0.450*	0.401 (6)
O224	0.6531 (11)	0.7166 (13)	0.3737 (8)	0.188 (15)	0.401 (6)
C225	0.649 (2)	0.645 (3)	0.4025 (19)	0.31 (5)	0.401 (6)
H22G	0.6723	0.6086	0.4076	0.467*	0.401 (6)
H22H	0.6437	0.6685	0.4312	0.467*	0.401 (6)
H22I	0.6265	0.6078	0.3889	0.467*	0.401 (6)
C301	0.5933 (7)	0.7900 (14)	0.2897 (9)	0.167 (9)	0.599 (6)
C302	0.5896 (12)	0.7086 (19)	0.3015 (11)	0.196 (12)	0.599 (6)
C303	0.5662 (14)	0.6410 (17)	0.2679 (13)	0.245 (13)	0.599 (6)
C304	0.5512 (15)	0.676 (2)	0.2206 (13)	0.278 (15)	0.599 (6)
C305	0.5477 (17)	0.767 (2)	0.2169 (14)	0.263 (15)	0.599 (6)
O306	0.5693 (12)	0.8229 (18)	0.2509 (12)	0.242 (14)	0.599 (6)
C307	0.5297 (18)	0.812 (3)	0.1825 (18)	0.267 (15)	0.599 (6)
C308	0.5031 (18)	0.760 (3)	0.1492 (18)	0.300 (16)	0.599 (6)
C309	0.5096 (15)	0.664 (2)	0.1510 (15)	0.305 (17)	0.599 (6)
C310	0.5259 (14)	0.619 (2)	0.1911 (13)	0.293 (16)	0.599 (6)
C311	0.6159 (8)	0.8601 (17)	0.3179 (10)	0.170 (10)	0.599 (6)
C312	0.6440 (8)	0.844 (2)	0.3543 (11)	0.167 (10)	0.599 (6)
H312	0.6477	0.7854	0.3667	0.201*	0.599 (6)
C313	0.6682 (7)	0.9181 (15)	0.3738 (9)	0.142 (7)	0.599 (6)
H313	0.6913	0.9082	0.3949	0.170*	0.599 (6)
C314	0.6560 (7)	1.0057 (14)	0.3601 (7)	0.138 (8)	0.599 (6)
C315	0.6289 (7)	1.0171 (17)	0.3193 (8)	0.144 (7)	0.599 (6)
C316	0.6038 (12)	0.947 (2)	0.3042 (15)	0.167 (12)	0.599 (6)
H316	0.5795	0.9574	0.2853	0.200*	0.599 (6)
O317	0.5649 (13)	0.5586 (14)	0.2793 (13)	0.34 (2)	0.599 (6)
O318	0.5292 (9)	0.8990 (19)	0.1838 (12)	0.258 (14)	0.599 (6)
C319	0.5109 (13)	0.954 (3)	0.205 (2)	0.32 (2)	0.599 (6)
H31A	0.5177	1.0150	0.1976	0.474*	0.599 (6)
H31B	0.4828	0.9447	0.1952	0.474*	0.599 (6)
H31C	0.5180	0.9435	0.2369	0.474*	0.599 (6)
O320	0.4821 (14)	0.791 (3)	0.1112 (14)	0.335 (17)	0.599 (6)
C321	0.467 (2)	0.880 (3)	0.114 (2)	0.36 (3)	0.599 (6)
H32A	0.4520	0.8976	0.0847	0.543*	0.599 (6)
H32B	0.4499	0.8819	0.1364	0.543*	0.599 (6)
H32C	0.4885	0.9222	0.1224	0.543*	0.599 (6)
O326	0.6810 (5)	1.0646 (12)	0.3694 (6)	0.139 (5)	0.599 (6)
C327	0.7079 (7)	1.062 (2)	0.4120 (8)	0.159 (10)	0.599 (6)
H32J	0.7257	1.1127	0.4140	0.238*	0.599 (6)
H32K	0.6931	1.0643	0.4366	0.238*	0.599 (6)
H32L	0.7228	1.0059	0.4139	0.238*	0.599 (6)
O328	0.6214 (6)	1.0945 (13)	0.3006 (8)	0.187 (9)	0.599 (6)
C329	0.5792 (9)	1.101 (3)	0.2816 (17)	0.25 (2)	0.599 (6)
H32M	0.5738	1.1599	0.2675	0.374*	0.599 (6)
H32N	0.5721	1.0542	0.2591	0.374*	0.599 (6)
H32O	0.5640	1.0940	0.3056	0.374*	0.599 (6)
O330	0.6176 (9)	0.6566 (16)	0.3287 (10)	0.205 (10)	0.599 (6)
C331	0.6135 (19)	0.659 (4)	0.3753 (10)	0.31 (3)	0.599 (6)
H33A	0.6337	0.6220	0.3929	0.465*	0.599 (6)
H33B	0.6162	0.7210	0.3861	0.465*	0.599 (6)
H33C	0.5878	0.6363	0.3784	0.465*	0.599 (6)
O322	0.4829 (18)	0.606 (5)	0.122 (4)	0.63 (7)	0.599 (6)
C323	0.4436 (16)	0.635 (7)	0.122 (4)	0.56 (7)	0.599 (6)
H32D	0.4255	0.5961	0.1026	0.846*	0.599 (6)
H32E	0.4380	0.6333	0.1524	0.846*	0.599 (6)
H32F	0.4406	0.6968	0.1106	0.846*	0.599 (6)
O324	0.5276 (18)	0.544 (2)	0.1917 (19)	0.42 (3)	0.599 (6)
C325	0.515 (2)	0.465 (3)	0.2098 (14)	0.38 (3)	0.599 (6)
H32G	0.5266	0.4131	0.1975	0.565*	0.599 (6)
H32H	0.5227	0.4657	0.2424	0.565*	0.599 (6)
H32I	0.4864	0.4610	0.2021	0.565*	0.599 (6)
C90A	0.7233 (10)	0.688 (2)	0.4727 (11)	0.237 (16)	0.599 (6)
H90A	0.7194	0.6317	0.4552	0.285*	0.599 (6)
H90B	0.6974	0.7158	0.4717	0.285*	0.599 (6)
C91A	0.7404 (12)	0.6655 (19)	0.5210 (11)	0.235 (14)	0.599 (6)
H91A	0.7639	0.6281	0.5217	0.282*	0.599 (6)
H91B	0.7213	0.6304	0.5343	0.282*	0.599 (6)
C92A	0.7513 (11)	0.749 (2)	0.5492 (9)	0.224 (15)	0.599 (6)
H92A	0.7273	0.7812	0.5533	0.269*	0.599 (6)
H92B	0.7654	0.7319	0.5791	0.269*	0.599 (6)
C90B	0.7901 (18)	0.423 (3)	0.4918 (11)	0.33 (2)	0.60 (2)
H90C	0.7655	0.4319	0.5033	0.393*	0.60 (2)
H90D	0.8118	0.4257	0.5176	0.393*	0.60 (2)
C91B	0.7896 (13)	0.330 (3)	0.4709 (16)	0.287 (18)	0.60 (2)
H91C	0.7877	0.2843	0.4939	0.345*	0.60 (2)
H91D	0.8140	0.3204	0.4593	0.345*	0.60 (2)
C92B	0.7547 (13)	0.322 (2)	0.4325 (12)	0.246 (16)	0.60 (2)
H92C	0.7330	0.2914	0.4436	0.295*	0.60 (2)
H92D	0.7621	0.2846	0.4083	0.295*	0.60 (2)
C93B	0.7412 (9)	0.414 (2)	0.4139 (9)	0.203 (13)	0.60 (2)
H93A	0.7241	0.4412	0.4330	0.243*	0.60 (2)
H93B	0.7258	0.4071	0.3834	0.243*	0.60 (2)
C94B	0.7759 (12)	0.477 (3)	0.4120 (10)	0.237 (15)	0.60 (2)
H94A	0.7948	0.4480	0.3959	0.284*	0.60 (2)
H94B	0.7667	0.5330	0.3960	0.284*	0.60 (2)
C95B	0.7949 (15)	0.498 (3)	0.4597 (13)	0.290 (18)	0.60 (2)
H95A	0.7832	0.5533	0.4695	0.349*	0.60 (2)
H95B	0.8230	0.5094	0.4606	0.349*	0.60 (2)
C90C	0.7898 (13)	0.406 (4)	0.4009 (13)	0.222 (18)	0.40 (2)
H90E	0.8085	0.4014	0.3800	0.267*	0.40 (2)
H90F	0.7668	0.4404	0.3861	0.267*	0.40 (2)
C91C	0.8086 (11)	0.452 (3)	0.4440 (17)	0.211 (17)	0.40 (2)
H91E	0.7915	0.5011	0.4513	0.254*	0.40 (2)
H91F	0.8338	0.4788	0.4402	0.254*	0.40 (2)
C92C	0.8150 (8)	0.384 (3)	0.4820 (15)	0.207 (17)	0.40 (2)
H92E	0.8306	0.4114	0.5090	0.248*	0.40 (2)
H92F	0.8297	0.3323	0.4732	0.248*	0.40 (2)
C93C	0.7760 (10)	0.351 (3)	0.4931 (13)	0.194 (16)	0.40 (2)
H93C	0.7637	0.3992	0.5082	0.232*	0.40 (2)
H93D	0.7803	0.2989	0.5133	0.232*	0.40 (2)
C94C	0.7495 (9)	0.325 (3)	0.4486 (15)	0.206 (17)	0.40 (2)
H94C	0.7353	0.2691	0.4521	0.247*	0.40 (2)
H94D	0.7305	0.3731	0.4384	0.247*	0.40 (2)
C95C	0.7777 (13)	0.312 (3)	0.4152 (15)	0.230 (18)	0.40 (2)
H95C	0.7648	0.2785	0.3887	0.276*	0.40 (2)
H95D	0.8010	0.2784	0.4295	0.276*	0.40 (2)
C90D	0.4853 (14)	0.462 (3)	0.2279 (11)	0.30 (3)	0.401 (6)
H90G	0.4892	0.5155	0.2101	0.357*	0.401 (6)
H90H	0.4584	0.4628	0.2341	0.357*	0.401 (6)
C91D	0.492 (2)	0.376 (3)	0.2014 (10)	0.28 (3)	0.401 (6)
H91G	0.4739	0.3762	0.1722	0.336*	0.401 (6)
H91H	0.5188	0.3743	0.1959	0.336*	0.401 (6)
C92D	0.4834 (11)	0.295 (3)	0.2295 (11)	0.26 (3)	0.401 (6)
H92G	0.4836	0.2391	0.2122	0.312*	0.401 (6)
H92H	0.4578	0.3012	0.2390	0.312*	0.401 (6)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Zn1	0.0961 (6)	0.0421 (3)	0.0768 (5)	0.0164 (3)	−0.0351 (4)	−0.0156 (3)
Zn2	0.0760 (5)	0.0639 (5)	0.0900 (6)	0.0124 (4)	−0.0184 (4)	−0.0143 (4)
Zn3	0.1109 (7)	0.0405 (3)	0.0897 (6)	0.0011 (4)	0.0257 (5)	0.0077 (4)
N101	0.084 (3)	0.039 (2)	0.082 (3)	0.013 (2)	−0.031 (3)	−0.012 (2)
C102	0.087 (4)	0.038 (2)	0.082 (4)	0.004 (2)	−0.027 (3)	−0.006 (2)
C103	0.076 (4)	0.040 (2)	0.089 (4)	0.003 (2)	−0.021 (3)	−0.001 (3)
C104	0.065 (3)	0.036 (2)	0.079 (4)	0.010 (2)	−0.012 (3)	−0.006 (2)
C105	0.088 (4)	0.041 (2)	0.099 (5)	−0.002 (3)	−0.028 (4)	0.005 (3)
C106	0.088 (4)	0.048 (3)	0.105 (5)	−0.001 (3)	−0.040 (4)	−0.004 (3)
N111	0.074 (3)	0.054 (2)	0.077 (3)	0.013 (2)	−0.016 (3)	−0.002 (2)
C112	0.090 (4)	0.057 (3)	0.097 (5)	0.013 (3)	−0.035 (4)	0.008 (3)
C113	0.090 (4)	0.046 (3)	0.100 (5)	0.008 (3)	−0.026 (4)	0.008 (3)
C114	0.068 (3)	0.048 (3)	0.072 (3)	0.010 (2)	−0.007 (3)	0.002 (2)
C115	0.101 (5)	0.041 (3)	0.087 (4)	0.011 (3)	−0.034 (4)	0.003 (3)
C116	0.096 (5)	0.050 (3)	0.092 (5)	0.009 (3)	−0.029 (4)	0.003 (3)
N121	0.095 (4)	0.041 (2)	0.088 (4)	0.002 (2)	0.014 (3)	0.013 (2)
C122	0.114 (6)	0.050 (3)	0.122 (7)	0.011 (3)	−0.025 (5)	0.018 (4)
C123	0.103 (5)	0.049 (3)	0.127 (7)	0.004 (3)	−0.028 (5)	0.020 (4)
C124	0.075 (4)	0.043 (3)	0.088 (4)	0.004 (2)	0.003 (3)	0.011 (3)
C125	0.126 (6)	0.043 (3)	0.103 (5)	−0.006 (3)	−0.026 (5)	0.012 (3)
C126	0.142 (7)	0.045 (3)	0.112 (6)	−0.014 (4)	−0.027 (6)	0.016 (4)
C131	0.057 (3)	0.041 (2)	0.072 (3)	0.006 (2)	−0.006 (2)	0.000 (2)
N132	0.065 (2)	0.0395 (19)	0.071 (3)	0.0097 (17)	−0.011 (2)	0.0003 (18)
C133	0.070 (3)	0.043 (2)	0.073 (3)	0.013 (2)	−0.005 (3)	0.004 (2)
N134	0.073 (3)	0.044 (2)	0.077 (3)	0.009 (2)	−0.004 (2)	0.010 (2)
C135	0.063 (3)	0.046 (3)	0.084 (4)	0.006 (2)	0.004 (3)	0.006 (2)
N136	0.063 (2)	0.0398 (19)	0.078 (3)	0.0074 (17)	−0.003 (2)	0.0031 (19)
N141	0.080 (3)	0.073 (3)	0.076 (3)	0.023 (3)	−0.005 (3)	0.006 (3)
C142	0.175 (12)	0.224 (15)	0.117 (8)	0.131 (12)	0.052 (8)	0.098 (10)
C143	0.185 (12)	0.259 (17)	0.133 (9)	0.158 (13)	0.079 (9)	0.128 (11)
C144	0.067 (3)	0.058 (3)	0.072 (4)	0.008 (2)	−0.003 (3)	0.012 (3)
C145	0.100 (5)	0.068 (4)	0.075 (4)	0.022 (3)	0.000 (4)	0.014 (3)
C146	0.099 (5)	0.066 (3)	0.070 (4)	0.017 (3)	0.008 (3)	0.008 (3)
N151	0.099 (4)	0.043 (2)	0.085 (4)	0.004 (2)	0.012 (3)	0.015 (2)
C152	0.113 (6)	0.065 (4)	0.122 (7)	0.024 (4)	0.044 (5)	0.034 (4)
C153	0.103 (5)	0.070 (4)	0.131 (7)	0.031 (4)	0.039 (5)	0.043 (5)
C154	0.069 (3)	0.052 (3)	0.069 (3)	−0.001 (2)	0.000 (3)	0.013 (2)
C155	0.157 (9)	0.102 (6)	0.150 (9)	0.070 (7)	0.083 (8)	0.072 (7)
C156	0.165 (9)	0.097 (6)	0.158 (10)	0.071 (7)	0.085 (8)	0.084 (7)
N161	0.082 (3)	0.055 (2)	0.076 (3)	0.001 (2)	−0.016 (3)	0.020 (2)
C162	0.078 (4)	0.059 (3)	0.075 (4)	−0.011 (3)	−0.010 (3)	0.020 (3)
C163	0.066 (3)	0.065 (3)	0.077 (4)	−0.003 (3)	−0.014 (3)	0.023 (3)
C164	0.066 (3)	0.056 (3)	0.068 (3)	−0.001 (2)	−0.013 (3)	0.018 (3)
C165	0.127 (7)	0.105 (6)	0.168 (10)	0.060 (6)	0.069 (7)	0.085 (7)
C166	0.123 (7)	0.107 (7)	0.182 (11)	0.063 (6)	0.068 (8)	0.096 (8)
C171	0.063 (3)	0.055 (3)	0.071 (3)	0.004 (2)	−0.011 (3)	0.013 (3)
N172	0.069 (3)	0.051 (2)	0.078 (3)	0.005 (2)	−0.003 (2)	0.019 (2)
C173	0.068 (3)	0.047 (2)	0.067 (3)	−0.001 (2)	−0.008 (3)	0.012 (2)
N174	0.067 (3)	0.051 (2)	0.070 (3)	0.002 (2)	−0.010 (2)	0.016 (2)
C175	0.062 (3)	0.050 (3)	0.066 (3)	−0.002 (2)	−0.015 (3)	0.012 (2)
N176	0.064 (3)	0.054 (2)	0.062 (3)	0.004 (2)	−0.010 (2)	0.013 (2)
I11A	0.1089 (16)	0.0594 (11)	0.0832 (11)	0.0323 (10)	0.0010 (16)	−0.0063 (9)
I12A	0.0899 (16)	0.0469 (8)	0.122 (2)	0.0034 (9)	−0.0082 (9)	−0.0139 (8)
I21A	0.1120 (19)	0.1075 (16)	0.0885 (8)	0.0224 (13)	0.0023 (10)	−0.0266 (11)
I22A	0.1277 (15)	0.0543 (8)	0.172 (3)	−0.0123 (7)	−0.0663 (17)	0.0267 (9)
I31A	0.1447 (19)	0.0659 (7)	0.0822 (8)	0.0001 (8)	−0.0069 (10)	−0.0042 (6)
I32A	0.1162 (11)	0.0540 (7)	0.1161 (14)	0.0212 (6)	0.0441 (8)	0.0212 (6)
I11B	0.129 (2)	0.094 (2)	0.1135 (19)	0.0635 (16)	−0.0553 (18)	−0.0379 (14)
I12B	0.133 (4)	0.0591 (10)	0.0790 (11)	−0.0191 (12)	−0.0200 (13)	0.0003 (6)
I21B	0.0814 (16)	0.153 (5)	0.096 (2)	−0.014 (2)	0.0029 (13)	−0.050 (3)
I22B	0.1008 (18)	0.0815 (19)	0.119 (2)	0.0006 (11)	−0.012 (2)	0.0093 (13)
I31B	0.151 (6)	0.0542 (17)	0.113 (4)	−0.024 (2)	0.042 (3)	−0.0320 (19)
I32B	0.133 (5)	0.055 (2)	0.276 (8)	0.034 (3)	0.110 (5)	0.065 (4)
C201	0.101 (12)	0.068 (9)	0.084 (10)	0.043 (9)	0.034 (9)	0.026 (8)
C202	0.155 (16)	0.060 (9)	0.063 (9)	0.028 (10)	0.014 (10)	0.021 (7)
C203	0.20 (2)	0.046 (8)	0.074 (10)	0.053 (11)	0.006 (13)	−0.002 (8)
C204	0.21 (2)	0.065 (10)	0.066 (10)	0.060 (12)	0.024 (12)	0.005 (8)
C205	0.137 (16)	0.054 (9)	0.111 (14)	0.010 (10)	0.069 (12)	0.008 (9)
O206	0.091 (9)	0.122 (12)	0.087 (9)	0.025 (8)	0.030 (8)	0.036 (9)
C207	0.129 (19)	0.089 (17)	0.19 (2)	0.045 (15)	0.049 (19)	0.007 (18)
C208	0.18 (2)	0.092 (14)	0.18 (2)	0.041 (16)	0.055 (19)	−0.026 (16)
C209	0.20 (2)	0.101 (17)	0.107 (12)	0.012 (16)	0.048 (14)	−0.013 (13)
C210	0.22 (2)	0.065 (11)	0.102 (14)	0.054 (14)	0.028 (16)	0.001 (11)
C211	0.102 (12)	0.073 (9)	0.071 (9)	0.025 (9)	0.023 (9)	0.024 (8)
C212	0.14 (2)	0.088 (14)	0.136 (18)	0.019 (14)	0.040 (17)	−0.006 (14)
C213	0.126 (16)	0.095 (13)	0.142 (18)	0.052 (12)	0.076 (14)	0.038 (13)
C214	0.148 (17)	0.088 (13)	0.123 (15)	0.054 (12)	0.063 (14)	0.037 (12)
C215	0.181 (19)	0.087 (12)	0.102 (13)	0.055 (13)	0.059 (14)	0.015 (11)
C216	0.17 (2)	0.100 (15)	0.087 (12)	0.054 (14)	0.034 (13)	0.009 (11)
O217	0.43 (5)	0.062 (10)	0.116 (15)	0.029 (17)	−0.10 (2)	0.009 (10)
O218	0.18 (2)	0.088 (12)	0.28 (3)	0.017 (13)	0.03 (2)	0.075 (16)
C219	0.092 (19)	0.37 (6)	0.15 (3)	0.03 (3)	0.05 (2)	0.07 (4)
O220	0.30 (4)	0.14 (2)	0.26 (3)	0.00 (3)	0.07 (3)	−0.03 (2)
C221	0.32 (6)	0.33 (6)	0.29 (6)	0.14 (5)	0.18 (5)	−0.04 (5)
O226	0.121 (12)	0.126 (12)	0.100 (10)	0.045 (10)	0.033 (9)	0.031 (10)
C227	0.13 (2)	0.15 (2)	0.16 (3)	0.065 (19)	0.020 (19)	0.07 (2)
O228	0.25 (2)	0.123 (14)	0.111 (13)	0.098 (16)	0.000 (15)	−0.006 (11)
C229	0.48 (6)	0.10 (2)	0.17 (3)	0.14 (3)	−0.11 (4)	−0.01 (2)
O230	0.22 (2)	0.148 (18)	0.076 (10)	0.025 (17)	0.010 (12)	0.016 (11)
C231	0.20 (4)	0.36 (6)	0.13 (3)	0.13 (4)	0.00 (3)	0.06 (4)
O222	0.22 (2)	0.21 (3)	0.096 (10)	0.010 (17)	0.041 (12)	−0.017 (13)
C223	0.26 (4)	0.51 (12)	0.133 (18)	0.07 (5)	0.05 (2)	−0.10 (3)
O224	0.34 (5)	0.086 (13)	0.139 (19)	0.050 (19)	0.03 (2)	−0.005 (13)
C225	0.50 (13)	0.16 (4)	0.22 (6)	0.08 (6)	−0.11 (7)	0.04 (4)
C301	0.193 (19)	0.129 (16)	0.21 (2)	0.082 (14)	0.132 (17)	0.044 (15)
C302	0.27 (2)	0.14 (2)	0.19 (2)	0.054 (18)	0.090 (18)	0.061 (17)
C303	0.36 (3)	0.123 (18)	0.26 (3)	0.06 (2)	0.07 (3)	0.02 (2)
C304	0.37 (3)	0.17 (2)	0.29 (3)	0.03 (3)	0.05 (3)	−0.02 (2)
C305	0.30 (3)	0.21 (3)	0.29 (3)	0.04 (3)	0.08 (3)	0.01 (3)
O306	0.25 (3)	0.24 (3)	0.26 (3)	0.06 (2)	0.12 (2)	0.02 (2)
C307	0.28 (3)	0.20 (3)	0.33 (3)	0.05 (3)	0.09 (3)	0.03 (3)
C308	0.36 (3)	0.19 (3)	0.37 (3)	0.07 (3)	0.09 (3)	0.01 (3)
C309	0.42 (4)	0.16 (2)	0.33 (4)	0.05 (3)	0.05 (3)	0.02 (3)
C310	0.41 (4)	0.157 (17)	0.30 (3)	0.06 (2)	0.04 (3)	−0.08 (2)
C311	0.18 (2)	0.150 (19)	0.20 (2)	0.045 (16)	0.102 (17)	0.000 (18)
C312	0.146 (18)	0.16 (2)	0.21 (3)	0.055 (15)	0.066 (18)	0.03 (2)
C313	0.142 (15)	0.124 (14)	0.168 (19)	0.018 (13)	0.053 (14)	0.029 (14)
C314	0.181 (18)	0.107 (13)	0.121 (13)	−0.057 (13)	0.010 (13)	0.014 (11)
C315	0.149 (14)	0.147 (13)	0.140 (15)	−0.010 (11)	0.036 (13)	0.037 (11)
C316	0.19 (2)	0.11 (2)	0.21 (2)	0.034 (19)	0.09 (2)	0.002 (19)
O317	0.50 (5)	0.108 (15)	0.43 (5)	0.06 (2)	0.11 (4)	0.00 (2)
O318	0.23 (2)	0.22 (3)	0.35 (3)	0.08 (2)	0.11 (2)	0.02 (3)
C319	0.24 (4)	0.26 (4)	0.51 (7)	0.08 (3)	0.22 (4)	0.06 (5)
O320	0.39 (4)	0.25 (3)	0.38 (4)	0.11 (3)	0.09 (3)	0.02 (3)
C321	0.43 (6)	0.26 (3)	0.42 (5)	0.13 (4)	0.16 (4)	0.05 (3)
O326	0.134 (11)	0.153 (13)	0.138 (12)	−0.007 (10)	0.046 (10)	−0.008 (10)
C327	0.130 (16)	0.20 (3)	0.130 (18)	0.015 (17)	−0.008 (14)	0.014 (18)
O328	0.180 (15)	0.165 (12)	0.22 (2)	−0.004 (11)	0.044 (15)	0.087 (13)
C329	0.204 (17)	0.25 (3)	0.28 (5)	0.043 (18)	0.00 (2)	0.01 (3)
O330	0.28 (2)	0.145 (17)	0.20 (2)	0.059 (16)	0.074 (19)	0.069 (16)
C331	0.46 (7)	0.28 (5)	0.21 (2)	0.09 (5)	0.11 (2)	0.084 (19)
O322	0.50 (5)	0.48 (8)	0.85 (14)	0.02 (5)	−0.04 (6)	−0.33 (10)
C323	0.48 (4)	0.45 (11)	0.72 (16)	0.02 (4)	−0.01 (5)	−0.14 (10)
O324	0.63 (7)	0.156 (17)	0.47 (6)	0.07 (2)	0.08 (6)	−0.07 (2)
C325	0.58 (9)	0.19 (2)	0.27 (4)	−0.04 (4)	−0.16 (4)	−0.07 (3)
C90A	0.32 (4)	0.19 (3)	0.23 (3)	−0.04 (3)	0.10 (3)	0.00 (3)
C91A	0.29 (3)	0.21 (3)	0.23 (3)	−0.04 (2)	0.13 (3)	0.00 (2)
C92A	0.28 (3)	0.20 (3)	0.23 (3)	−0.04 (3)	0.16 (3)	0.00 (2)
C90B	0.41 (4)	0.33 (4)	0.23 (3)	−0.05 (3)	0.02 (3)	−0.03 (3)
C91B	0.36 (4)	0.29 (3)	0.22 (3)	−0.02 (3)	0.06 (3)	−0.04 (3)
C92B	0.33 (3)	0.27 (3)	0.15 (2)	−0.07 (3)	0.09 (2)	−0.05 (2)
C93B	0.27 (3)	0.23 (3)	0.126 (17)	−0.08 (2)	0.076 (19)	−0.001 (18)
C94B	0.33 (3)	0.25 (3)	0.127 (18)	−0.11 (3)	0.01 (2)	0.01 (2)
C95B	0.36 (3)	0.29 (3)	0.22 (3)	−0.12 (3)	0.03 (3)	−0.01 (3)
C90C	0.15 (2)	0.25 (3)	0.29 (4)	−0.02 (2)	0.10 (3)	−0.06 (3)
C91C	0.093 (17)	0.24 (3)	0.31 (4)	−0.05 (2)	0.06 (2)	−0.08 (3)
C92C	0.091 (16)	0.24 (3)	0.30 (4)	−0.01 (2)	0.06 (2)	−0.09 (3)
C93C	0.13 (2)	0.18 (3)	0.29 (4)	−0.014 (19)	0.08 (2)	−0.10 (3)
C94C	0.16 (2)	0.20 (3)	0.29 (4)	−0.02 (2)	0.12 (2)	−0.09 (3)
C95C	0.16 (3)	0.24 (3)	0.30 (4)	0.00 (3)	0.09 (3)	−0.09 (3)
C90D	0.35 (5)	0.25 (4)	0.28 (5)	0.08 (4)	0.00 (4)	−0.03 (4)
C91D	0.34 (5)	0.21 (4)	0.27 (5)	0.09 (4)	0.02 (4)	−0.03 (4)
C92D	0.33 (5)	0.21 (4)	0.25 (5)	0.09 (4)	0.06 (4)	0.01 (4)

Geometric parameters (Å, º)

Zn1—N101	2.072 (5)	C221—H22C	0.9800
Zn1—N161^i	2.080 (5)	O226—C227	1.49 (2)
Zn1—I12A	2.403 (6)	C227—H22J	0.9800
Zn1—I11B	2.488 (6)	C227—H22K	0.9800
Zn1—I11A	2.583 (4)	C227—H22L	0.9800
Zn1—I12B	2.669 (9)	O228—C229	1.454 (17)
Zn2—N141	2.064 (5)	C229—H22M	0.9800
Zn2—N111	2.069 (5)	C229—H22N	0.9800
Zn2—I21B	2.403 (8)	C229—H22O	0.9800
Zn2—I22A	2.490 (4)	O230—C231	1.59 (5)
Zn2—I21A	2.596 (6)	C231—H23A	0.9800
Zn2—I22B	2.640 (7)	C231—H23B	0.9800
Zn3—N151	2.059 (7)	C231—H23C	0.9800
Zn3—N121^ii	2.075 (5)	O222—C223	1.431 (19)
Zn3—I31B	2.352 (11)	C223—H22D	0.9800
Zn3—I32A	2.511 (3)	C223—H22E	0.9800
Zn3—I31A	2.590 (3)	C223—H22F	0.9800
Zn3—I32B	2.670 (12)	O224—C225	1.41 (2)
N101—C106	1.340 (9)	C225—H22G	0.9800
N101—C102	1.343 (8)	C225—H22H	0.9800
C102—C103	1.375 (8)	C225—H22I	0.9800
C102—H102	0.9500	C301—C302	1.28 (3)
C103—C104	1.382 (8)	C301—O306	1.41 (3)
C103—H103	0.9500	C301—C311	1.49 (3)
C104—C105	1.374 (8)	C302—O330	1.40 (4)
C104—C131	1.484 (7)	C302—C303	1.56 (3)
C105—C106	1.368 (9)	C303—O317	1.28 (3)
C105—H105	0.9500	C303—C304	1.53 (4)
C106—H106	0.9500	C304—C305	1.38 (3)
N111—C112	1.309 (9)	C304—C310	1.42 (3)
N111—C116	1.333 (8)	C305—C307	1.30 (5)
C112—C113	1.388 (10)	C305—O306	1.43 (4)
C112—H112	0.9500	C307—O318	1.31 (4)
C113—C114	1.374 (8)	C307—C308	1.47 (6)
C113—H113	0.9500	C308—O320	1.34 (4)
C114—C115	1.388 (8)	C308—C309	1.45 (4)
C114—C133	1.473 (8)	C309—C310	1.42 (3)
C115—C116	1.366 (9)	C309—O322	1.45 (2)
C115—H115	0.9500	C310—O324	1.12 (3)
C116—H116	0.9500	C311—C312	1.36 (3)
N121—C122	1.312 (11)	C311—C316	1.41 (3)
N121—C126	1.324 (10)	C312—C313	1.46 (4)
N121—Zn3^iii	2.075 (5)	C312—H312	0.9500
C122—C123	1.377 (10)	C313—C314	1.42 (3)
C122—H122	0.9500	C313—H313	0.9500
C123—C124	1.362 (9)	C314—O326	1.24 (2)
C123—H123	0.9500	C314—C315	1.43 (3)
C124—C125	1.375 (11)	C315—O328	1.30 (2)
C124—C135	1.486 (8)	C315—C316	1.39 (4)
C125—C126	1.383 (9)	C316—H316	0.9500
C125—H125	0.9500	O318—C319	1.27 (3)
C126—H126	0.9500	C319—H31A	0.9800
C131—N136	1.324 (7)	C319—H31B	0.9800
C131—N132	1.336 (7)	C319—H31C	0.9800
N132—C133	1.343 (7)	O320—C321	1.45 (3)
C133—N134	1.343 (7)	C321—H32A	0.9800
N134—C135	1.329 (8)	C321—H32B	0.9800
C135—N136	1.338 (8)	C321—H32C	0.9800
N141—C142	1.312 (14)	O326—C327	1.46 (2)
N141—C146	1.313 (9)	C327—H32J	0.9800
C142—C143	1.372 (14)	C327—H32K	0.9800
C142—H142	0.9500	C327—H32L	0.9800
C143—C144	1.354 (11)	O328—C329	1.49 (2)
C143—H143	0.9500	C329—H32M	0.9800
C144—C145	1.324 (11)	C329—H32N	0.9800
C144—C171	1.483 (9)	C329—H32O	0.9800
C145—C146	1.375 (10)	O330—C331	1.446 (19)
C145—H145	0.9500	C331—H33A	0.9800
C146—H146	0.9500	C331—H33B	0.9800
N151—C156	1.307 (11)	C331—H33C	0.9800
N151—C152	1.335 (9)	O322—C323	1.44 (2)
C152—C153	1.361 (13)	C323—H32D	0.9800
C152—H152	0.9500	C323—H32E	0.9800
C153—C154	1.355 (10)	C323—H32F	0.9800
C153—H153	0.9500	O324—C325	1.41 (2)
C154—C155	1.361 (10)	C325—H32G	0.9800
C154—C173	1.471 (10)	C325—H32H	0.9800
C155—C156	1.368 (14)	C325—H32I	0.9800
C155—H155	0.9500	C90A—C92A^v	1.521 (18)
C156—H156	0.9500	C90A—C91A	1.521 (19)
N161—C166	1.319 (12)	C90A—H90A	0.9900
N161—C162	1.326 (10)	C90A—H90B	0.9900
N161—Zn1^iv	2.080 (5)	C91A—C92A	1.528 (19)
C162—C163	1.386 (8)	C91A—H91A	0.9900
C162—H162	0.9500	C91A—H91B	0.9900
C163—C164	1.364 (10)	C92A—C90A^v	1.521 (18)
C163—H163	0.9500	C92A—H92A	0.9900
C164—C165	1.367 (11)	C92A—H92B	0.9900
C164—C175	1.490 (7)	C90B—C95B	1.518 (19)
C165—C166	1.381 (10)	C90B—C91B	1.52 (2)
C165—H165	0.9500	C90B—H90C	0.9900
C166—H166	0.9500	C90B—H90D	0.9900
C171—N172	1.333 (9)	C91B—C92B	1.536 (19)
C171—N176	1.336 (7)	C91B—H91C	0.9900
N172—C173	1.336 (8)	C91B—H91D	0.9900
C173—N174	1.337 (7)	C92B—C93B	1.536 (19)
N174—C175	1.332 (9)	C92B—H92C	0.9900
C175—N176	1.340 (8)	C92B—H92D	0.9900
C201—C202	1.29 (2)	C93B—C94B	1.543 (18)
C201—O206	1.42 (3)	C93B—H93A	0.9900
C201—C211	1.48 (3)	C93B—H93B	0.9900
C202—O230	1.27 (4)	C94B—C95B	1.515 (19)
C202—C203	1.56 (3)	C94B—H94A	0.9900
C203—O217	1.29 (3)	C94B—H94B	0.9900
C203—C204	1.52 (3)	C95B—H95A	0.9900
C204—C205	1.40 (3)	C95B—H95B	0.9900
C204—C210	1.41 (2)	C90C—C91C	1.52 (2)
C205—C207	1.32 (5)	C90C—C95C	1.55 (2)
C205—O206	1.42 (4)	C90C—H90E	0.9900
C207—O218	1.30 (4)	C90C—H90F	0.9900
C207—C208	1.49 (6)	C91C—C92C	1.53 (2)
C208—O220	1.33 (4)	C91C—H91E	0.9900
C208—C209	1.43 (4)	C91C—H91F	0.9900
C209—C210	1.43 (2)	C92C—C93C	1.536 (19)
C209—O222	1.432 (19)	C92C—H92E	0.9900
C210—O224	1.15 (3)	C92C—H92F	0.9900
C211—C212	1.37 (3)	C93C—C94C	1.55 (2)
C211—C216	1.40 (3)	C93C—H93C	0.9900
C212—C213	1.43 (4)	C93C—H93D	0.9900
C212—H212	0.9500	C94C—C95C	1.542 (19)
C213—C214	1.40 (3)	C94C—H94C	0.9900
C213—H213	0.9500	C94C—H94D	0.9900
C214—O226	1.24 (2)	C95C—H95C	0.9900
C214—C215	1.44 (3)	C95C—H95D	0.9900
C215—O228	1.30 (3)	C90D—C90D^vi	1.54 (2)
C215—C216	1.39 (3)	C90D—C91D	1.54 (2)
C216—H216	0.9500	C90D—H90G	0.9900
O218—C219	1.25 (3)	C90D—H90H	0.9900
C219—H21A	0.9800	C91D—C92D	1.54 (2)
C219—H21B	0.9800	C91D—H91G	0.9900
C219—H21C	0.9800	C91D—H91H	0.9900
O220—C221	1.432 (19)	C92D—C92D^vi	1.54 (2)
C221—H22A	0.9800	C92D—H92G	0.9900
C221—H22B	0.9800	C92D—H92H	0.9900
N101—Zn1—N161^i	96.7 (2)	C215—O228—C229	113 (2)
N101—Zn1—I12A	110.8 (2)	O228—C229—H22M	109.5
N161^i—Zn1—I12A	106.9 (2)	O228—C229—H22N	109.5
N101—Zn1—I11B	107.9 (3)	H22M—C229—H22N	109.5
N161^i—Zn1—I11B	108.9 (2)	O228—C229—H22O	109.5
N101—Zn1—I11A	103.9 (2)	H22M—C229—H22O	109.5
N161^i—Zn1—I11A	106.4 (2)	H22N—C229—H22O	109.5
I12A—Zn1—I11A	127.77 (12)	C202—O230—C231	105 (3)
N101—Zn1—I12B	105.0 (3)	O230—C231—H23A	109.5
N161^i—Zn1—I12B	104.5 (2)	O230—C231—H23B	109.5
I11B—Zn1—I12B	129.12 (13)	H23A—C231—H23B	109.5
N141—Zn2—N111	101.6 (2)	O230—C231—H23C	109.5
N141—Zn2—I21B	111.6 (4)	H23A—C231—H23C	109.5
N111—Zn2—I21B	110.1 (2)	H23B—C231—H23C	109.5
N141—Zn2—I22A	105.4 (2)	C223—O222—C209	102 (3)
N111—Zn2—I22A	108.4 (2)	O222—C223—H22D	109.5
N141—Zn2—I21A	105.4 (2)	O222—C223—H22E	109.5
N111—Zn2—I21A	104.2 (2)	H22D—C223—H22E	109.5
I22A—Zn2—I21A	128.61 (12)	O222—C223—H22F	109.5
N141—Zn2—I22B	107.5 (2)	H22D—C223—H22F	109.5
N111—Zn2—I22B	102.9 (3)	H22E—C223—H22F	109.5
I21B—Zn2—I22B	121.1 (3)	C210—O224—C225	138 (4)
N151—Zn3—N121^ii	101.2 (2)	O224—C225—H22G	109.5
N151—Zn3—I31B	112.9 (4)	O224—C225—H22H	109.5
N121^ii—Zn3—I31B	107.5 (2)	H22G—C225—H22H	109.5
N151—Zn3—I32A	105.67 (17)	O224—C225—H22I	109.5
N121^ii—Zn3—I32A	112.57 (19)	H22G—C225—H22I	109.5
N151—Zn3—I31A	105.7 (2)	H22H—C225—H22I	109.5
N121^ii—Zn3—I31A	107.06 (19)	C302—C301—O306	119 (3)
I32A—Zn3—I31A	122.32 (9)	C302—C301—C311	125 (2)
N151—Zn3—I32B	103.8 (3)	O306—C301—C311	114.4 (19)
N121^ii—Zn3—I32B	104.8 (4)	C301—C302—O330	127 (3)
I31B—Zn3—I32B	124.1 (3)	C301—C302—C303	120 (3)
C106—N101—C102	117.3 (5)	O330—C302—C303	105 (3)
C106—N101—Zn1	119.5 (4)	O317—C303—C304	124 (3)
C102—N101—Zn1	122.9 (4)	O317—C303—C302	119 (3)
N101—C102—C103	122.4 (6)	C304—C303—C302	117 (2)
N101—C102—H102	118.8	C305—C304—C310	121 (3)
C103—C102—H102	118.8	C305—C304—C303	115 (3)
C102—C103—C104	119.0 (5)	C310—C304—C303	117 (3)
C102—C103—H103	120.5	C307—C305—C304	126 (4)
C104—C103—H103	120.5	C307—C305—O306	113 (3)
C105—C104—C103	119.0 (5)	C304—C305—O306	120 (3)
C105—C104—C131	119.0 (5)	C301—O306—C305	124 (2)
C103—C104—C131	122.0 (5)	C305—C307—O318	119 (5)
C106—C105—C104	118.4 (6)	C305—C307—C308	116 (4)
C106—C105—H105	120.8	O318—C307—C308	123 (4)
C104—C105—H105	120.8	O320—C308—C309	116 (4)
N101—C106—C105	123.7 (6)	O320—C308—C307	126 (4)
N101—C106—H106	118.2	C309—C308—C307	115 (3)
C105—C106—H106	118.2	C310—C309—O322	110 (6)
C112—N111—C116	118.2 (6)	C310—C309—C308	123 (3)
C112—N111—Zn2	120.7 (4)	O322—C309—C308	119 (5)
C116—N111—Zn2	120.9 (4)	O324—C310—C309	120 (4)
N111—C112—C113	123.4 (6)	O324—C310—C304	124 (5)
N111—C112—H112	118.3	C309—C310—C304	111 (3)
C113—C112—H112	118.3	C312—C311—C316	123 (3)
C114—C113—C112	118.6 (6)	C312—C311—C301	125 (2)
C114—C113—H113	120.7	C316—C311—C301	112 (2)
C112—C113—H113	120.7	C311—C312—C313	118 (3)
C113—C114—C115	117.6 (6)	C311—C312—H312	120.8
C113—C114—C133	122.4 (5)	C313—C312—H312	120.8
C115—C114—C133	120.0 (5)	C314—C313—C312	118 (2)
C116—C115—C114	119.8 (5)	C314—C313—H313	121.2
C116—C115—H115	120.1	C312—C313—H313	121.2
C114—C115—H115	120.1	O326—C314—C313	115 (2)
N111—C116—C115	122.4 (6)	O326—C314—C315	116.5 (18)
N111—C116—H116	118.8	C313—C314—C315	119 (2)
C115—C116—H116	118.8	O328—C315—C316	118 (2)
C122—N121—C126	117.3 (6)	O328—C315—C314	122 (2)
C122—N121—Zn3^iii	123.8 (5)	C316—C315—C314	119 (2)
C126—N121—Zn3^iii	118.9 (5)	C315—C316—C311	117 (3)
N121—C122—C123	123.5 (7)	C315—C316—H316	121.3
N121—C122—H122	118.2	C311—C316—H316	121.3
C123—C122—H122	118.2	C319—O318—C307	132 (4)
C124—C123—C122	119.4 (8)	O318—C319—H31A	109.5
C124—C123—H123	120.3	O318—C319—H31B	109.5
C122—C123—H123	120.3	H31A—C319—H31B	109.5
C123—C124—C125	117.7 (6)	O318—C319—H31C	109.5
C123—C124—C135	123.0 (7)	H31A—C319—H31C	109.5
C125—C124—C135	119.3 (6)	H31B—C319—H31C	109.5
C124—C125—C126	119.1 (7)	C308—O320—C321	115 (4)
C124—C125—H125	120.4	O320—C321—H32A	109.5
C126—C125—H125	120.4	O320—C321—H32B	109.5
N121—C126—C125	122.9 (8)	H32A—C321—H32B	109.5
N121—C126—H126	118.5	O320—C321—H32C	109.5
C125—C126—H126	118.5	H32A—C321—H32C	109.5
N136—C131—N132	124.9 (5)	H32B—C321—H32C	109.5
N136—C131—C104	117.1 (5)	C314—O326—C327	119.9 (19)
N132—C131—C104	117.9 (5)	O326—C327—H32J	109.5
C131—N132—C133	114.8 (5)	O326—C327—H32K	109.5
N132—C133—N134	125.0 (5)	H32J—C327—H32K	109.5
N132—C133—C114	116.5 (5)	O326—C327—H32L	109.5
N134—C133—C114	118.5 (5)	H32J—C327—H32L	109.5
C135—N134—C133	114.5 (5)	H32K—C327—H32L	109.5
N134—C135—N136	125.3 (5)	C315—O328—C329	110 (2)
N134—C135—C124	119.5 (5)	O328—C329—H32M	109.5
N136—C135—C124	115.2 (5)	O328—C329—H32N	109.5
C131—N136—C135	115.4 (5)	H32M—C329—H32N	109.5
C142—N141—C146	116.3 (7)	O328—C329—H32O	109.5
C142—N141—Zn2	119.0 (5)	H32M—C329—H32O	109.5
C146—N141—Zn2	124.6 (6)	H32N—C329—H32O	109.5
N141—C142—C143	123.5 (9)	C302—O330—C331	112 (3)
N141—C142—H142	118.3	O330—C331—H33A	109.5
C143—C142—H142	118.3	O330—C331—H33B	109.5
C144—C143—C142	118.9 (10)	H33A—C331—H33B	109.5
C144—C143—H143	120.5	O330—C331—H33C	109.5
C142—C143—H143	120.5	H33A—C331—H33C	109.5
C145—C144—C143	117.7 (7)	H33B—C331—H33C	109.5
C145—C144—C171	123.0 (6)	C323—O322—C309	109 (3)
C143—C144—C171	119.1 (8)	O322—C323—H32D	109.5
C144—C145—C146	120.6 (7)	O322—C323—H32E	109.5
C144—C145—H145	119.7	H32D—C323—H32E	109.5
C146—C145—H145	119.7	O322—C323—H32F	109.5
N141—C146—C145	122.5 (8)	H32D—C323—H32F	109.5
N141—C146—H146	118.8	H32E—C323—H32F	109.5
C145—C146—H146	118.8	C310—O324—C325	146 (5)
C156—N151—C152	115.9 (7)	O324—C325—H32G	109.5
C156—N151—Zn3	121.8 (5)	O324—C325—H32H	109.5
C152—N151—Zn3	122.3 (6)	H32G—C325—H32H	109.5
N151—C152—C153	123.2 (8)	O324—C325—H32I	109.5
N151—C152—H152	118.4	H32G—C325—H32I	109.5
C153—C152—H152	118.4	H32H—C325—H32I	109.5
C154—C153—C152	120.2 (7)	C92A^v—C90A—C91A	113 (2)
C154—C153—H153	119.9	C92A^v—C90A—H90A	108.9
C152—C153—H153	119.9	C91A—C90A—H90A	108.9
C153—C154—C155	116.9 (8)	C92A^v—C90A—H90B	108.9
C153—C154—C173	121.6 (6)	C91A—C90A—H90B	108.9
C155—C154—C173	121.5 (7)	H90A—C90A—H90B	107.7
C154—C155—C156	119.8 (8)	C90A—C91A—C92A	112 (2)
C154—C155—H155	120.1	C90A—C91A—H91A	109.2
C156—C155—H155	120.1	C92A—C91A—H91A	109.2
N151—C156—C155	123.8 (7)	C90A—C91A—H91B	109.2
N151—C156—H156	118.1	C92A—C91A—H91B	109.2
C155—C156—H156	118.1	H91A—C91A—H91B	107.9
C166—N161—C162	117.6 (6)	C90A^v—C92A—C91A	112 (2)
C166—N161—Zn1^iv	117.9 (5)	C90A^v—C92A—H92A	109.3
C162—N161—Zn1^iv	123.9 (5)	C91A—C92A—H92A	109.3
N161—C162—C163	122.4 (7)	C90A^v—C92A—H92B	109.3
N161—C162—H162	118.8	C91A—C92A—H92B	109.3
C163—C162—H162	118.8	H92A—C92A—H92B	107.9
C164—C163—C162	119.4 (7)	C95B—C90B—C91B	114 (3)
C164—C163—H163	120.3	C95B—C90B—H90C	108.8
C162—C163—H163	120.3	C91B—C90B—H90C	108.8
C163—C164—C165	118.5 (6)	C95B—C90B—H90D	108.8
C163—C164—C175	122.3 (6)	C91B—C90B—H90D	108.8
C165—C164—C175	119.2 (7)	H90C—C90B—H90D	107.7
C164—C165—C166	118.6 (9)	C90B—C91B—C92B	110 (2)
C164—C165—H165	120.7	C90B—C91B—H91C	109.6
C166—C165—H165	120.7	C92B—C91B—H91C	109.6
N161—C166—C165	123.5 (8)	C90B—C91B—H91D	109.6
N161—C166—H166	118.2	C92B—C91B—H91D	109.6
C165—C166—H166	118.2	H91C—C91B—H91D	108.2
N172—C171—N176	126.1 (6)	C91B—C92B—C93B	111 (2)
N172—C171—C144	116.8 (5)	C91B—C92B—H92C	109.5
N176—C171—C144	117.1 (6)	C93B—C92B—H92C	109.5
C171—N172—C173	115.1 (5)	C91B—C92B—H92D	109.5
N172—C173—N174	124.4 (6)	C93B—C92B—H92D	109.5
N172—C173—C154	117.9 (5)	H92C—C92B—H92D	108.1
N174—C173—C154	117.6 (6)	C92B—C93B—C94B	112 (2)
C175—N174—C173	114.9 (5)	C92B—C93B—H93A	109.2
N174—C175—N176	126.1 (5)	C94B—C93B—H93A	109.2
N174—C175—C164	116.8 (6)	C92B—C93B—H93B	109.2
N176—C175—C164	117.0 (6)	C94B—C93B—H93B	109.2
C171—N176—C175	113.3 (6)	H93A—C93B—H93B	107.9
C202—C201—O206	118.3 (19)	C95B—C94B—C93B	108 (2)
C202—C201—C211	129 (2)	C95B—C94B—H94A	110.1
O206—C201—C211	112.7 (14)	C93B—C94B—H94A	110.1
O230—C202—C201	119 (2)	C95B—C94B—H94B	110.1
O230—C202—C203	121 (2)	C93B—C94B—H94B	110.1
C201—C202—C203	120 (2)	H94A—C94B—H94B	108.5
O217—C203—C204	123 (2)	C94B—C95B—C90B	112 (2)
O217—C203—C202	114 (3)	C94B—C95B—H95A	109.1
C204—C203—C202	118.6 (17)	C90B—C95B—H95A	109.1
C205—C204—C210	122 (2)	C94B—C95B—H95B	109.1
C205—C204—C203	115 (2)	C90B—C95B—H95B	109.1
C210—C204—C203	122.5 (17)	H95A—C95B—H95B	107.8
C207—C205—C204	128 (4)	C91C—C90C—C95C	105 (2)
C207—C205—O206	113 (3)	C91C—C90C—H90E	110.6
C204—C205—O206	119 (2)	C95C—C90C—H90E	110.6
C201—O206—C205	126.7 (17)	C91C—C90C—H90F	110.6
O218—C207—C205	121 (4)	C95C—C90C—H90F	110.6
O218—C207—C208	116 (4)	H90E—C90C—H90F	108.8
C205—C207—C208	114 (3)	C90C—C91C—C92C	109 (2)
O220—C208—C209	118 (4)	C90C—C91C—H91E	109.8
O220—C208—C207	122 (3)	C92C—C91C—H91E	109.8
C209—C208—C207	115 (3)	C90C—C91C—H91F	109.8
C210—C209—O222	111 (2)	C92C—C91C—H91F	109.8
C210—C209—C208	128 (2)	H91E—C91C—H91F	108.3
O222—C209—C208	119 (3)	C91C—C92C—C93C	111 (2)
O224—C210—C204	127.3 (15)	C91C—C92C—H92E	109.4
O224—C210—C209	121.6 (17)	C93C—C92C—H92E	109.4
C204—C210—C209	110.5 (19)	C91C—C92C—H92F	109.4
C212—C211—C216	121 (2)	C93C—C92C—H92F	109.4
C212—C211—C201	120 (2)	H92E—C92C—H92F	108.0
C216—C211—C201	118.9 (16)	C92C—C93C—C94C	108 (2)
C211—C212—C213	119 (2)	C92C—C93C—H93C	110.1
C211—C212—H212	120.5	C94C—C93C—H93C	110.1
C213—C212—H212	120.5	C92C—C93C—H93D	110.1
C214—C213—C212	121.7 (19)	C94C—C93C—H93D	110.1
C214—C213—H213	119.1	H93C—C93C—H93D	108.4
C212—C213—H213	119.1	C95C—C94C—C93C	105 (2)
O226—C214—C213	126.7 (19)	C95C—C94C—H94C	110.8
O226—C214—C215	116 (2)	C93C—C94C—H94C	110.8
C213—C214—C215	117 (2)	C95C—C94C—H94D	110.8
O228—C215—C216	125 (2)	C93C—C94C—H94D	110.8
O228—C215—C214	112 (2)	H94C—C94C—H94D	108.9
C216—C215—C214	120 (2)	C94C—C95C—C90C	108 (2)
C215—C216—C211	121 (2)	C94C—C95C—H95C	110.1
C215—C216—H216	119.5	C90C—C95C—H95C	110.1
C211—C216—H216	119.5	C94C—C95C—H95D	110.1
C219—O218—C207	139 (4)	C90C—C95C—H95D	110.1
O218—C219—H21A	109.5	H95C—C95C—H95D	108.4
O218—C219—H21B	109.5	C90D^vi—C90D—C91D	109 (3)
H21A—C219—H21B	109.5	C90D^vi—C90D—H90G	110.0
O218—C219—H21C	109.5	C91D—C90D—H90G	110.0
H21A—C219—H21C	109.5	C90D^vi—C90D—H90H	110.0
H21B—C219—H21C	109.5	C91D—C90D—H90H	110.0
C208—O220—C221	117 (3)	H90G—C90D—H90H	108.4
O220—C221—H22A	109.5	C92D—C91D—C90D	108 (3)
O220—C221—H22B	109.5	C92D—C91D—H91G	110.1
H22A—C221—H22B	109.5	C90D—C91D—H91G	110.1
O220—C221—H22C	109.5	C92D—C91D—H91H	110.1
H22A—C221—H22C	109.5	C90D—C91D—H91H	110.1
H22B—C221—H22C	109.5	H91G—C91D—H91H	108.5
C214—O226—C227	115 (2)	C91D—C92D—C92D^vi	105 (2)
O226—C227—H22J	109.5	C91D—C92D—H92G	110.7
O226—C227—H22K	109.5	C92D^vi—C92D—H92G	110.7
H22J—C227—H22K	109.5	C91D—C92D—H92H	110.7
O226—C227—H22L	109.5	C92D^vi—C92D—H92H	110.7
H22J—C227—H22L	109.5	H92G—C92D—H92H	108.8
H22K—C227—H22L	109.5
C106—N101—C102—C103	−0.9 (12)	C205—C207—C208—O220	−145 (4)
Zn1—N101—C102—C103	−174.5 (6)	O218—C207—C208—C209	158 (4)
N101—C102—C103—C104	−2.5 (13)	C205—C207—C208—C209	10 (6)
C102—C103—C104—C105	2.8 (12)	O220—C208—C209—C210	161 (4)
C102—C103—C104—C131	−179.5 (7)	C207—C208—C209—C210	4 (6)
C103—C104—C105—C106	0.2 (13)	O220—C208—C209—O222	−38 (5)
C131—C104—C105—C106	−177.5 (8)	C207—C208—C209—O222	165 (4)
C102—N101—C106—C105	4.2 (14)	C205—C204—C210—O224	−162 (4)
Zn1—N101—C106—C105	178.0 (7)	C203—C204—C210—O224	10 (6)
C104—C105—C106—N101	−3.9 (15)	C205—C204—C210—C209	9 (5)
C116—N111—C112—C113	−0.8 (15)	C203—C204—C210—C209	−179 (3)
Zn2—N111—C112—C113	−175.5 (7)	O222—C209—C210—O224	−4 (5)
N111—C112—C113—C114	−0.2 (15)	C208—C209—C210—O224	158 (4)
C112—C113—C114—C115	0.9 (13)	O222—C209—C210—C204	−176 (3)
C112—C113—C114—C133	−179.7 (8)	C208—C209—C210—C204	−14 (6)
C113—C114—C115—C116	−0.6 (13)	C202—C201—C211—C212	154 (3)
C133—C114—C115—C116	179.9 (8)	O206—C201—C211—C212	−24 (3)
C112—N111—C116—C115	1.2 (14)	C202—C201—C211—C216	−19 (4)
Zn2—N111—C116—C115	175.8 (7)	O206—C201—C211—C216	164 (2)
C114—C115—C116—N111	−0.4 (15)	C216—C211—C212—C213	−6 (5)
C126—N121—C122—C123	−1.0 (17)	C201—C211—C212—C213	−178 (3)
Zn3^iii—N121—C122—C123	177.3 (9)	C211—C212—C213—C214	7 (5)
N121—C122—C123—C124	−0.8 (18)	C212—C213—C214—O226	176 (3)
C122—C123—C124—C125	2.3 (16)	C212—C213—C214—C215	−1 (4)
C122—C123—C124—C135	179.4 (9)	O226—C214—C215—O228	14 (4)
C123—C124—C125—C126	−2.2 (16)	C213—C214—C215—O228	−169 (3)
C135—C124—C125—C126	−179.4 (9)	O226—C214—C215—C216	177 (3)
C122—N121—C126—C125	1.1 (17)	C213—C214—C215—C216	−7 (4)
Zn3^iii—N121—C126—C125	−177.2 (9)	O228—C215—C216—C211	168 (3)
C124—C125—C126—N121	0.5 (18)	C214—C215—C216—C211	8 (4)
C105—C104—C131—N136	−8.5 (10)	C212—C211—C216—C215	−2 (5)
C103—C104—C131—N136	173.9 (7)	C201—C211—C216—C215	171 (3)
C105—C104—C131—N132	173.8 (7)	C205—C207—O218—C219	−123 (7)
C103—C104—C131—N132	−3.9 (10)	C208—C207—O218—C219	91 (8)
N136—C131—N132—C133	3.1 (10)	C209—C208—O220—C221	90 (5)
C104—C131—N132—C133	−179.3 (6)	C207—C208—O220—C221	−115 (5)
C131—N132—C133—N134	−3.8 (10)	C213—C214—O226—C227	−6 (4)
C131—N132—C133—C114	177.6 (6)	C215—C214—O226—C227	170 (3)
C113—C114—C133—N132	174.9 (7)	C216—C215—O228—C229	33 (6)
C115—C114—C133—N132	−5.6 (11)	C214—C215—O228—C229	−165 (4)
C113—C114—C133—N134	−3.7 (11)	C201—C202—O230—C231	115 (3)
C115—C114—C133—N134	175.7 (7)	C203—C202—O230—C231	−70 (3)
N132—C133—N134—C135	1.1 (10)	C210—C209—O222—C223	−117 (5)
C114—C133—N134—C135	179.7 (6)	C208—C209—O222—C223	79 (5)
C133—N134—C135—N136	2.7 (10)	C204—C210—O224—C225	−86 (6)
C133—N134—C135—C124	−174.4 (6)	C209—C210—O224—C225	104 (6)
C123—C124—C135—N134	−1.7 (12)	O306—C301—C302—O330	157 (3)
C125—C124—C135—N134	175.3 (8)	C311—C301—C302—O330	−35 (6)
C123—C124—C135—N136	−179.1 (8)	O306—C301—C302—C303	14 (6)
C125—C124—C135—N136	−2.1 (11)	C311—C301—C302—C303	−178 (3)
N132—C131—N136—C135	0.2 (10)	C301—C302—C303—O317	176 (4)
C104—C131—N136—C135	−177.4 (6)	O330—C302—C303—O317	25 (6)
N134—C135—N136—C131	−3.3 (10)	C301—C302—C303—C304	4 (7)
C124—C135—N136—C131	173.9 (6)	O330—C302—C303—C304	−146 (4)
C146—N141—C142—C143	8 (3)	O317—C303—C304—C305	167 (6)
Zn2—N141—C142—C143	−174.5 (16)	C302—C303—C304—C305	−22 (7)
N141—C142—C143—C144	−6 (3)	O317—C303—C304—C310	16 (8)
C142—C143—C144—C145	0 (2)	C302—C303—C304—C310	−173 (4)
C142—C143—C144—C171	−176.3 (15)	C310—C304—C305—C307	−17 (11)
C143—C144—C145—C146	3.2 (15)	C303—C304—C305—C307	−167 (7)
C171—C144—C145—C146	178.8 (7)	C310—C304—C305—O306	171 (5)
C142—N141—C146—C145	−5.5 (15)	C303—C304—C305—O306	21 (9)
Zn2—N141—C146—C145	177.5 (6)	C302—C301—O306—C305	−17 (7)
C144—C145—C146—N141	−0.2 (13)	C311—C301—O306—C305	174 (4)
C156—N151—C152—C153	−5.6 (16)	C307—C305—O306—C301	−175 (5)
Zn3—N151—C152—C153	172.0 (9)	C304—C305—O306—C301	−2 (9)
N151—C152—C153—C154	1.5 (17)	C304—C305—C307—O318	−179 (5)
C152—C153—C154—C155	2.4 (16)	O306—C305—C307—O318	−7 (10)
C152—C153—C154—C173	−179.3 (9)	C304—C305—C307—C308	15 (11)
C153—C154—C155—C156	−2.1 (19)	O306—C305—C307—C308	−172 (5)
C173—C154—C155—C156	179.7 (12)	C305—C307—C308—O320	−179 (7)
C152—N151—C156—C155	6 (2)	O318—C307—C308—O320	16 (11)
Zn3—N151—C156—C155	−171.5 (12)	C305—C307—C308—C309	−19 (10)
C154—C155—C156—N151	−2 (2)	O318—C307—C308—C309	176 (5)
C166—N161—C162—C163	0.0 (12)	O320—C308—C309—C310	−170 (6)
Zn1^iv—N161—C162—C163	−171.0 (5)	C307—C308—C309—C310	28 (9)
N161—C162—C163—C164	−0.3 (10)	O320—C308—C309—O322	−24 (10)
C162—C163—C164—C165	0.2 (12)	C307—C308—C309—O322	175 (7)
C162—C163—C164—C175	179.8 (6)	O322—C309—C310—O324	25 (8)
C163—C164—C165—C166	0.2 (18)	C308—C309—C310—O324	174 (6)
C175—C164—C165—C166	−179.4 (11)	O322—C309—C310—C304	−178 (5)
C162—N161—C166—C165	0.4 (19)	C308—C309—C310—C304	−29 (8)
Zn1^iv—N161—C166—C165	171.9 (12)	C305—C304—C310—O324	178 (6)
C164—C165—C166—N161	−1 (2)	C303—C304—C310—O324	−32 (8)
C145—C144—C171—N172	160.1 (7)	C305—C304—C310—C309	22 (8)
C143—C144—C171—N172	−24.3 (14)	C303—C304—C310—C309	171 (5)
C145—C144—C171—N176	−22.6 (10)	C302—C301—C311—C312	19 (5)
C143—C144—C171—N176	153.0 (12)	O306—C301—C311—C312	−173 (3)
N176—C171—N172—C173	−1.8 (9)	C302—C301—C311—C316	−158 (4)
C144—C171—N172—C173	175.2 (5)	O306—C301—C311—C316	10 (4)
C171—N172—C173—N174	−1.1 (9)	C316—C311—C312—C313	−14 (5)
C171—N172—C173—C154	−178.2 (5)	C301—C311—C312—C313	169 (2)
C153—C154—C173—N172	179.5 (8)	C311—C312—C313—C314	13 (4)
C155—C154—C173—N172	−2.3 (12)	C312—C313—C314—O326	−165 (2)
C153—C154—C173—N174	2.2 (10)	C312—C313—C314—C315	−19 (4)
C155—C154—C173—N174	−179.6 (9)	O326—C314—C315—O328	−23 (4)
N172—C173—N174—C175	2.6 (8)	C313—C314—C315—O328	−168 (2)
C154—C173—N174—C175	179.7 (5)	O326—C314—C315—C316	171 (3)
C173—N174—C175—N176	−1.4 (8)	C313—C314—C315—C316	26 (4)
C173—N174—C175—C164	−177.9 (5)	O328—C315—C316—C311	168 (3)
C163—C164—C175—N174	170.9 (6)	C314—C315—C316—C311	−25 (6)
C165—C164—C175—N174	−9.5 (11)	C312—C311—C316—C315	20 (6)
C163—C164—C175—N176	−5.9 (9)	C301—C311—C316—C315	−163 (3)
C165—C164—C175—N176	173.8 (9)	C305—C307—O318—C319	−74 (9)
N172—C171—N176—C175	2.8 (9)	C308—C307—O318—C319	91 (8)
C144—C171—N176—C175	−174.2 (5)	C309—C308—O320—C321	164 (5)
N174—C175—N176—C171	−1.0 (8)	C307—C308—O320—C321	−37 (10)
C164—C175—N176—C171	175.4 (5)	C313—C314—O326—C327	−38 (4)
O206—C201—C202—O230	167 (2)	C315—C314—O326—C327	175 (2)
C211—C201—C202—O230	−10 (4)	C316—C315—O328—C329	25 (5)
O206—C201—C202—C203	−8 (4)	C314—C315—O328—C329	−142 (3)
C211—C201—C202—C203	175 (2)	C301—C302—O330—C331	94 (6)
O230—C202—C203—O217	−4 (5)	C303—C302—O330—C331	−119 (5)
C201—C202—C203—O217	170 (3)	C310—C309—O322—C323	108 (12)
O230—C202—C203—C204	−163 (3)	C308—C309—O322—C323	−42 (14)
C201—C202—C203—C204	12 (4)	C309—C310—O324—C325	−116 (11)
O217—C203—C204—C205	−169 (4)	C304—C310—O324—C325	89 (14)
C202—C203—C204—C205	−13 (4)	C92A^v—C90A—C91A—C92A	52 (4)
O217—C203—C204—C210	19 (6)	C90A—C91A—C92A—C90A^v	−52 (4)
C202—C203—C204—C210	175 (3)	C95B—C90B—C91B—C92B	−62 (6)
C210—C204—C205—C207	5 (6)	C90B—C91B—C92B—C93B	23 (5)
C203—C204—C205—C207	−167 (4)	C91B—C92B—C93B—C94B	39 (4)
C210—C204—C205—O206	−178 (3)	C92B—C93B—C94B—C95B	−68 (4)
C203—C204—C205—O206	10 (4)	C93B—C94B—C95B—C90B	29 (6)
C202—C201—O206—C205	4 (4)	C91B—C90B—C95B—C94B	33 (7)
C211—C201—O206—C205	−178 (2)	C95C—C90C—C91C—C92C	10 (4)
C207—C205—O206—C201	171 (4)	C90C—C91C—C92C—C93C	−67 (4)
C204—C205—O206—C201	−6 (4)	C91C—C92C—C93C—C94C	49 (5)
C204—C205—C207—O218	−162 (4)	C92C—C93C—C94C—C95C	19 (5)
O206—C205—C207—O218	22 (6)	C93C—C94C—C95C—C90C	−77 (4)
C204—C205—C207—C208	−16 (7)	C91C—C90C—C95C—C94C	59 (4)
O206—C205—C207—C208	168 (3)	C90D^vi—C90D—C91D—C92D	62 (5)
O218—C207—C208—O220	3 (6)	C90D—C91D—C92D—C92D^vi	−68 (4)

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+1/2, z; (iv) x−1/2, −y+3/2, z−1/2; (v) −x+3/2, −y+3/2, −z+1; (vi) −x+1, y, −z+1/2.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
C102—H102···I31A^vii	0.95	3.24	3.886 (6)	127
C102—H102···I31B^vii	0.95	3.06	3.759 (9)	131
C105—H105···I22B^viii	0.95	3.19	3.706 (11)	116
C112—H112···I12A^viii	0.95	3.10	3.919 (7)	146
C112—H112···I12B^viii	0.95	2.98	3.800 (7)	145
C115—H115···I32A^vii	0.95	3.09	3.886 (6)	142
C115—H115···I32B^vii	0.95	3.20	3.925 (9)	135
C116—H116···I22A	0.95	3.29	3.853 (8)	120
C116—H116···I22B	0.95	3.15	3.752 (9)	123
C126—H126···I31A^iii	0.95	3.02	3.724 (8)	132
C126—H126···I31B^iii	0.95	2.98	3.619 (10)	126
C145—H145···O228^vi	0.95	2.50	3.42 (2)	162
C146—H146···I21A	0.95	3.13	3.780 (9)	127
C146—H146···I21B	0.95	3.29	3.874 (13)	121
C152—H152···I32A	0.95	3.08	3.723 (9)	126
C152—H152···I32B	0.95	3.16	3.799 (13)	126
C152—H152···O326^ix	0.95	2.66	3.409 (19)	136
C156—H156···O217^x	0.95	2.44	3.27 (2)	145
C156—H156···O317^x	0.95	2.29	3.11 (3)	144
C162—H162···I11A^iv	0.95	3.18	3.823 (7)	126
C162—H162···I11B^iv	0.95	3.26	3.867 (8)	123
C166—H166···I12A^iv	0.95	3.15	3.731 (9)	121
C166—H166···I12B^iv	0.95	3.10	3.766 (8)	129
C216—H216···O230	0.95	2.25	2.76 (3)	113
C221—H22B···O222	0.98	2.61	3.20 (2)	118
C225—H22I···O217	0.98	2.43	3.08 (7)	124
C227—H22K···O220^vi	0.98	2.15	2.96 (5)	139
C231—H23C···O217	0.98	2.35	2.97 (5)	120
C223—H22E···O220	0.98	2.13	2.85 (8)	130
C223—H22F···O226^vi	0.98	2.52	3.35 (7)	142
C319—H31A···I11B^v	0.98	3.08	3.97 (5)	152
C321—H32C···O318	0.98	2.16	2.77 (8)	119
C325—H32H···O317	0.98	2.18	2.86 (6)	125
C325—H32I···O317^vi	0.98	2.45	3.18 (8)	131
C331—H33C···O322^vi	0.98	2.51	3.47 (8)	168
C323—H32E···O330^vi	0.98	2.15	2.83 (10)	126
C323—H32F···O320	0.98	2.02	2.73 (11)	128

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

(diisopropylaniline)

Crystal data

C69.69H80.80I6N14.11Zn3	F(000) = 8046
Mr = 2073.61	Dx = 1.703 Mg m^−3
Monoclinic, C2/c	Cu Kα radiation, λ = 1.54184 Å
a = 36.8116 (10) Å	Cell parameters from 15414 reflections
b = 14.6974 (3) Å	θ = 4.2–75.6°
c = 30.6993 (8) Å	µ = 19.38 mm^−1
β = 103.070 (2)°	T = 100 K
V = 16179.1 (7) Å^3	Block, yellow
Z = 8	0.15 × 0.09 × 0.08 mm

Data collection

SuperNova, Dual, Cu at zero, AtlasS2 diffractometer	16724 independent reflections
Radiation source: sealed X-ray tube, SuperNova (Cu) X-ray Source	15236 reflections with I > 2σ(I)
Mirror monochromator	Rint = 0.031
Detector resolution: 5.2332 pixels mm^-1	θmax = 76.4°, θmin = 4.2°
ω scans	h = −46→44
Absorption correction: gaussian CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) 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 = −18→7
Tmin = 0.184, Tmax = 0.410	l = −37→38
44068 measured reflections

Refinement

Refinement on F^2	Primary atom site location: iterative
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.065	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.154	H-atom parameters constrained
S = 1.13	w = 1/[σ^2(Fo^2) + (0.0355P)^2 + 238.0536P] where P = (Fo^2 + 2Fc^2)/3
16724 reflections	(Δ/σ)max = 0.001
1069 parameters	Δρmax = 2.53 e Å^−3
517 restraints	Δρmin = −1.25 e Å^−3

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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
Zn1	0.07746 (3)	0.62677 (6)	0.09806 (3)	0.0437 (2)
Zn2	0.38097 (3)	0.59965 (6)	0.42624 (3)	0.0430 (2)
I21	0.35982 (2)	0.60724 (6)	0.49890 (2)	0.0734 (2)
I22	0.39957 (2)	0.73548 (4)	0.38478 (2)	0.06855 (18)
Zn3	0.66959 (3)	0.35710 (6)	0.27594 (4)	0.0439 (2)
N101	0.11742 (18)	0.5635 (4)	0.1476 (2)	0.0439 (15)
C102	0.1499 (2)	0.5994 (5)	0.1673 (2)	0.0416 (16)
H102	0.1561	0.6584	0.1585	0.050*
C103	0.1753 (2)	0.5535 (5)	0.2003 (3)	0.0449 (17)
H103	0.1982	0.5812	0.2144	0.054*
C104	0.1666 (2)	0.4664 (4)	0.2124 (2)	0.0404 (16)
C105	0.1321 (2)	0.4295 (5)	0.1924 (3)	0.056 (2)
H105	0.1252	0.3707	0.2004	0.067*
C106	0.1083 (3)	0.4806 (5)	0.1605 (3)	0.060 (3)
H106	0.0844	0.4564	0.1471	0.072*
N111	0.33845 (17)	0.5315 (4)	0.3824 (2)	0.0403 (13)
C112	0.3164 (2)	0.5753 (5)	0.3480 (3)	0.0460 (18)
H112	0.3219	0.6366	0.3421	0.055*
C113	0.2861 (2)	0.5342 (5)	0.3211 (3)	0.0469 (18)
H113	0.2707	0.5670	0.2972	0.056*
C114	0.27799 (19)	0.4438 (5)	0.3291 (2)	0.0370 (14)
C115	0.3013 (2)	0.3984 (5)	0.3638 (3)	0.0468 (18)
H115	0.2970	0.3364	0.3698	0.056*
C116	0.3313 (2)	0.4456 (5)	0.3902 (3)	0.052 (2)
H116	0.3472	0.4149	0.4144	0.062*
N121	0.18323 (18)	−0.0054 (4)	0.2818 (2)	0.0434 (14)
C122	0.2142 (2)	0.0276 (5)	0.3080 (3)	0.0436 (17)
H122	0.2309	−0.0138	0.3262	0.052*
C123	0.2235 (2)	0.1191 (5)	0.3104 (3)	0.0410 (15)
H123	0.2459	0.1399	0.3295	0.049*
C124	0.19891 (19)	0.1796 (4)	0.2839 (2)	0.0358 (14)
C125	0.1666 (2)	0.1448 (5)	0.2568 (3)	0.0505 (19)
H125	0.1494	0.1845	0.2383	0.061*
C126	0.1593 (2)	0.0536 (5)	0.2566 (3)	0.052 (2)
H126	0.1368	0.0312	0.2382	0.062*
C131	0.1925 (2)	0.4119 (4)	0.2463 (3)	0.0402 (15)
N132	0.22368 (17)	0.4513 (4)	0.2690 (2)	0.0398 (13)
C133	0.2451 (2)	0.3993 (4)	0.3004 (2)	0.0365 (14)
N134	0.23838 (16)	0.3116 (4)	0.30848 (19)	0.0366 (12)
C135	0.2076 (2)	0.2782 (4)	0.2813 (2)	0.0358 (14)
N136	0.18327 (17)	0.3257 (4)	0.2512 (2)	0.0387 (13)
N141	0.42483 (17)	0.5109 (4)	0.4339 (2)	0.0425 (14)
C142	0.4403 (2)	0.4686 (5)	0.4715 (3)	0.0430 (16)
H142	0.4298	0.4775	0.4967	0.052*
C143	0.4711 (2)	0.4118 (5)	0.4760 (3)	0.0432 (16)
H143	0.4808	0.3813	0.5034	0.052*
C144	0.48729 (19)	0.4003 (5)	0.4400 (2)	0.0386 (15)
C145	0.4711 (3)	0.4444 (8)	0.4005 (3)	0.066 (3)
H145	0.4811	0.4379	0.3747	0.080*
C146	0.4400 (3)	0.4979 (8)	0.3992 (3)	0.072 (3)
H146	0.4289	0.5271	0.3718	0.087*
N151	0.63991 (18)	0.3421 (4)	0.3247 (2)	0.0426 (13)
C152	0.6470 (3)	0.2757 (6)	0.3556 (3)	0.054 (2)
H152	0.6684	0.2385	0.3570	0.064*
C153	0.6249 (2)	0.2592 (5)	0.3852 (3)	0.0489 (18)
H153	0.6307	0.2110	0.4062	0.059*
C154	0.5941 (2)	0.3134 (5)	0.3840 (3)	0.0434 (16)
C155	0.5876 (3)	0.3842 (7)	0.3541 (4)	0.079 (4)
H155	0.5670	0.4238	0.3527	0.095*
C156	0.6117 (3)	0.3967 (7)	0.3259 (4)	0.071 (3)
H156	0.6076	0.4475	0.3063	0.085*
N161	0.56742 (18)	−0.0150 (4)	0.5546 (2)	0.0416 (14)
C162	0.5366 (2)	0.0360 (5)	0.5494 (3)	0.0449 (17)
H162	0.5181	0.0192	0.5650	0.054*
C163	0.5308 (2)	0.1120 (5)	0.5224 (3)	0.0433 (16)
H163	0.5087	0.1470	0.5193	0.052*
C164	0.5580 (2)	0.1364 (5)	0.4998 (2)	0.0391 (15)
C165	0.5902 (2)	0.0843 (6)	0.5056 (3)	0.057 (2)
H165	0.6096	0.1003	0.4910	0.068*
C166	0.5935 (3)	0.0086 (6)	0.5330 (3)	0.057 (2)
H166	0.6152	−0.0280	0.5365	0.069*
C171	0.51994 (19)	0.3414 (5)	0.4419 (2)	0.0392 (15)
N172	0.54095 (17)	0.3568 (4)	0.4130 (2)	0.0410 (13)
C173	0.5687 (2)	0.2970 (5)	0.4145 (3)	0.0416 (15)
N174	0.57510 (17)	0.2245 (4)	0.4415 (2)	0.0413 (13)
C175	0.5531 (2)	0.2169 (5)	0.4698 (3)	0.0412 (16)
N176	0.52541 (17)	0.2751 (4)	0.4727 (2)	0.0405 (13)
I11A	0.0206 (3)	0.6590 (9)	0.1289 (3)	0.087 (4)	0.20 (2)
I12A	0.1074 (2)	0.7460 (7)	0.0585 (3)	0.039 (2)	0.20 (2)
I31A	0.62079 (14)	0.33501 (19)	0.20039 (16)	0.0614 (6)	0.80 (2)
I32A	0.72729 (10)	0.2586 (3)	0.29347 (12)	0.0505 (4)	0.80 (2)
I11B	0.02058 (5)	0.6445 (3)	0.13063 (6)	0.0563 (6)	0.80 (2)
I12B	0.10972 (10)	0.7411 (2)	0.05806 (11)	0.0658 (9)	0.80 (2)
I31B	0.6291 (4)	0.3396 (7)	0.2089 (4)	0.0589 (18)	0.20 (2)
I32B	0.7338 (7)	0.2686 (12)	0.3035 (9)	0.061 (3)	0.20 (2)
C301	0.7303 (4)	0.5038 (12)	0.4237 (5)	0.106 (5)
C302	0.7221 (5)	0.5968 (13)	0.4296 (6)	0.127 (6)
C303	0.7490 (5)	0.6623 (14)	0.4323 (6)	0.128 (6)
H303	0.7432	0.7236	0.4377	0.154*
C304	0.7842 (5)	0.6412 (12)	0.4274 (5)	0.107 (5)
H304	0.8023	0.6878	0.4281	0.128*
C305	0.7928 (3)	0.5539 (11)	0.4216 (4)	0.085 (3)
H305	0.8173	0.5393	0.4189	0.102*
C306	0.7660 (4)	0.4817 (11)	0.4192 (4)	0.087 (3)
N307	0.7037 (4)	0.4360 (11)	0.4203 (5)	0.158 (8)
H30A	0.7095	0.3794	0.4153	0.189*
H30B	0.6811	0.4495	0.4231	0.189*
C308	0.6833 (6)	0.621 (2)	0.4332 (8)	0.191 (10)
H308	0.6736	0.5627	0.4424	0.230*
C309	0.6609 (8)	0.637 (4)	0.3929 (11)	0.37 (2)
H30C	0.6657	0.5919	0.3715	0.559*
H30D	0.6348	0.6329	0.3952	0.559*
H30E	0.6657	0.6982	0.3827	0.559*
C310	0.6797 (7)	0.6827 (18)	0.4689 (8)	0.199 (12)
H31A	0.6974	0.6649	0.4966	0.299*
H31B	0.6852	0.7450	0.4610	0.299*
H31C	0.6543	0.6797	0.4734	0.299*
C311	0.7748 (6)	0.3858 (12)	0.4147 (6)	0.123 (5)
H311	0.7521	0.3560	0.3961	0.148*
C312	0.7842 (9)	0.3365 (15)	0.4610 (9)	0.205 (12)
H31D	0.7900	0.2725	0.4567	0.308*
H31E	0.8058	0.3658	0.4805	0.308*
H31F	0.7627	0.3402	0.4747	0.308*
C313	0.8074 (6)	0.3683 (17)	0.3913 (9)	0.187 (11)
H31G	0.8116	0.3027	0.3897	0.280*
H31H	0.8012	0.3938	0.3611	0.280*
H31I	0.8301	0.3974	0.4085	0.280*
C401	0.6513 (8)	1.0317 (13)	0.3487 (9)	0.128 (7)	0.774 (10)
C402	0.6091 (9)	1.030 (2)	0.3346 (12)	0.154 (9)	0.774 (10)
C403	0.5869 (13)	1.011 (3)	0.3625 (15)	0.214 (12)	0.774 (10)
H403	0.5604	1.0115	0.3552	0.257*	0.774 (10)
C404	0.6154 (12)	0.986 (2)	0.4142 (14)	0.188 (12)	0.774 (10)
H404	0.6028	0.9678	0.4366	0.226*	0.774 (10)
C405	0.6542 (12)	0.989 (2)	0.4278 (13)	0.172 (10)	0.774 (10)
H405	0.6662	0.9753	0.4578	0.206*	0.774 (10)
C406	0.6757 (10)	1.0117 (14)	0.3960 (10)	0.135 (8)	0.774 (10)
N407	0.6712 (6)	1.0490 (15)	0.3184 (7)	0.147 (8)	0.774 (10)
H40A	0.6598	1.0591	0.2904	0.176*	0.774 (10)
H40B	0.6957	1.0503	0.3264	0.176*	0.774 (10)
C408	0.7180 (11)	1.016 (2)	0.4067 (11)	0.162 (10)	0.774 (10)
H408	0.7260	0.9927	0.3797	0.194*	0.774 (10)
C409	0.7310 (10)	1.105 (2)	0.4135 (9)	0.166 (13)	0.774 (10)
H40C	0.7207	1.1411	0.3869	0.249*	0.774 (10)
H40D	0.7233	1.1305	0.4394	0.249*	0.774 (10)
H40E	0.7583	1.1047	0.4191	0.249*	0.774 (10)
C410	0.7296 (14)	0.947 (3)	0.4420 (18)	0.28 (2)	0.774 (10)
H41A	0.7180	0.8886	0.4318	0.414*	0.774 (10)
H41B	0.7568	0.9407	0.4487	0.414*	0.774 (10)
H41C	0.7218	0.9664	0.4690	0.414*	0.774 (10)
C411	0.5945 (11)	1.056 (3)	0.2839 (13)	0.190 (12)	0.774 (10)
H411	0.6130	1.0719	0.2659	0.228*	0.774 (10)
C412	0.5694 (15)	0.967 (3)	0.2706 (15)	0.30 (2)	0.774 (10)
H41D	0.5855	0.9146	0.2692	0.448*	0.774 (10)
H41E	0.5548	0.9559	0.2930	0.448*	0.774 (10)
H41F	0.5526	0.9763	0.2412	0.448*	0.774 (10)
C413	0.5622 (10)	1.117 (3)	0.2827 (11)	0.24 (2)	0.774 (10)
H41G	0.5517	1.1358	0.2518	0.360*	0.774 (10)
H41H	0.5431	1.0849	0.2944	0.360*	0.774 (10)
H41I	0.5705	1.1709	0.3011	0.360*	0.774 (10)
C601	0.5213 (10)	0.547 (2)	0.227 (2)	0.140 (15)	0.339 (10)
C602	0.4985 (10)	0.481 (2)	0.2433 (18)	0.121 (13)	0.339 (10)
C603	0.4690 (14)	0.506 (3)	0.261 (2)	0.166 (19)	0.339 (10)
H603	0.4582	0.4636	0.2780	0.199*	0.339 (10)
C604	0.4554 (13)	0.593 (3)	0.255 (3)	0.176 (19)	0.339 (10)
H604	0.4312	0.6079	0.2592	0.211*	0.339 (10)
C605	0.4780 (13)	0.656 (3)	0.243 (3)	0.17 (2)	0.339 (10)
H605	0.4695	0.7172	0.2414	0.210*	0.339 (10)
C606	0.5137 (12)	0.638 (2)	0.233 (2)	0.172 (17)	0.339 (10)
N607	0.5575 (7)	0.5268 (16)	0.2263 (9)	0.078 (9)	0.339 (10)
H60A	0.5742	0.5706	0.2293	0.094*	0.339 (10)
H60B	0.5640	0.4702	0.2227	0.094*	0.339 (10)
C608	0.5158 (9)	0.389 (2)	0.2557 (10)	0.088 (10)	0.339 (10)
H608	0.5421	0.4027	0.2713	0.106*	0.339 (10)
C609	0.5189 (17)	0.345 (4)	0.2185 (17)	0.12 (2)	0.339 (10)
H60C	0.5288	0.3866	0.1991	0.185*	0.339 (10)
H60D	0.5359	0.2932	0.2265	0.185*	0.339 (10)
H60E	0.4943	0.3230	0.2027	0.185*	0.339 (10)
C610	0.5014 (11)	0.336 (3)	0.2880 (15)	0.084 (14)	0.339 (10)
H61A	0.5003	0.3748	0.3137	0.126*	0.339 (10)
H61B	0.4763	0.3142	0.2742	0.126*	0.339 (10)
H61C	0.5179	0.2844	0.2980	0.126*	0.339 (10)
C611	0.5416 (13)	0.705 (3)	0.228 (2)	0.20 (2)	0.339 (10)
H611	0.5524	0.6829	0.2027	0.238*	0.339 (10)
C612	0.5751 (13)	0.718 (5)	0.269 (2)	0.21 (3)	0.339 (10)
H61D	0.5922	0.7644	0.2619	0.322*	0.339 (10)
H61E	0.5657	0.7382	0.2948	0.322*	0.339 (10)
H61F	0.5884	0.6605	0.2758	0.322*	0.339 (10)
C613	0.527 (2)	0.804 (3)	0.215 (3)	0.26 (4)	0.339 (10)
H61G	0.5480	0.8426	0.2118	0.383*	0.339 (10)
H61H	0.5087	0.8020	0.1861	0.383*	0.339 (10)
H61I	0.5155	0.8283	0.2379	0.383*	0.339 (10)
C90A	0.5439 (13)	0.815 (3)	0.4207 (14)	0.345 (17)
H90A	0.5519	0.8784	0.4275	0.414*
H90B	0.5343	0.7907	0.4461	0.414*
C91A	0.5127 (12)	0.811 (3)	0.3773 (18)	0.41 (2)
H91A	0.5169	0.8588	0.3561	0.495*
H91B	0.4880	0.8221	0.3843	0.495*
C92A	0.5137 (14)	0.715 (4)	0.3563 (13)	0.47 (2)
H92A	0.4889	0.7000	0.3375	0.564*
H92B	0.5321	0.7144	0.3372	0.564*
C93A	0.5248 (14)	0.645 (3)	0.3946 (18)	0.41 (2)
H93A	0.5099	0.6549	0.4173	0.490*
H93B	0.5199	0.5826	0.3826	0.490*
C94A	0.5659 (13)	0.656 (3)	0.4157 (17)	0.381 (19)
H94A	0.5808	0.6191	0.3992	0.457*
H94B	0.5711	0.6341	0.4470	0.457*
C95A	0.5771 (8)	0.758 (3)	0.4148 (16)	0.372 (19)
H95A	0.5992	0.7704	0.4392	0.446*
H95B	0.5835	0.7723	0.3860	0.446*
C90D	0.7192 (18)	0.923 (5)	0.460 (3)	0.16 (2)	0.226 (10)
H90C	0.7217	0.8566	0.4558	0.189*	0.226 (10)
H90D	0.7163	0.9340	0.4907	0.189*	0.226 (10)
C91D	0.6850 (16)	0.960 (5)	0.426 (3)	0.15 (2)	0.226 (10)
H91C	0.6624	0.9251	0.4276	0.183*	0.226 (10)
H91D	0.6889	0.9539	0.3949	0.183*	0.226 (10)
C92D	0.6807 (16)	1.061 (5)	0.437 (3)	0.17 (2)	0.226 (10)
H92C	0.6582	1.0864	0.4171	0.203*	0.226 (10)
H92D	0.6774	1.0658	0.4684	0.203*	0.226 (10)
C93D	0.715 (2)	1.116 (5)	0.433 (3)	0.17 (2)	0.226 (10)
H93C	0.7124	1.1795	0.4419	0.201*	0.226 (10)
H93D	0.7169	1.1161	0.4011	0.201*	0.226 (10)
C94D	0.7508 (18)	1.075 (5)	0.462 (3)	0.17 (2)	0.226 (10)
H94C	0.7507	1.0832	0.4937	0.206*	0.226 (10)
H94D	0.7727	1.1076	0.4559	0.206*	0.226 (10)
C95D	0.7540 (14)	0.973 (5)	0.452 (3)	0.15 (2)	0.226 (10)
H95C	0.7768	0.9478	0.4717	0.175*	0.226 (10)
H95D	0.7560	0.9649	0.4205	0.175*	0.226 (10)
C90C	0.507 (2)	0.317 (4)	0.2408 (19)	0.11 (2)	0.161 (10)
H90E	0.4856	0.2997	0.2162	0.127*	0.161 (10)
H90F	0.5263	0.2692	0.2433	0.127*	0.161 (10)
C91C	0.494 (3)	0.324 (5)	0.285 (2)	0.12 (2)	0.161 (10)
H91E	0.5152	0.3442	0.3093	0.141*	0.161 (10)
H91F	0.4852	0.2647	0.2932	0.141*	0.161 (10)
C92C	0.4622 (18)	0.395 (5)	0.279 (2)	0.12 (2)	0.161 (10)
H92E	0.4420	0.3777	0.2528	0.141*	0.161 (10)
H92F	0.4519	0.3973	0.3056	0.141*	0.161 (10)
C93C	0.478 (2)	0.489 (4)	0.270 (2)	0.12 (2)	0.161 (10)
H93E	0.4987	0.5057	0.2957	0.143*	0.161 (10)
H93F	0.4583	0.5358	0.2672	0.143*	0.161 (10)
C94C	0.492 (2)	0.483 (5)	0.227 (2)	0.12 (2)	0.161 (10)
H94E	0.4713	0.4682	0.2015	0.141*	0.161 (10)
H94F	0.5026	0.5428	0.2208	0.141*	0.161 (10)
C95C	0.5227 (19)	0.410 (5)	0.231 (2)	0.11 (2)	0.161 (10)
H95E	0.5444	0.4262	0.2552	0.129*	0.161 (10)
H95F	0.5313	0.4067	0.2025	0.129*	0.161 (10)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Zn1	0.0563 (6)	0.0288 (4)	0.0361 (5)	0.0109 (4)	−0.0105 (4)	−0.0032 (4)
Zn2	0.0449 (5)	0.0341 (5)	0.0435 (5)	0.0005 (4)	−0.0036 (4)	−0.0049 (4)
I21	0.0743 (4)	0.0927 (5)	0.0540 (3)	−0.0154 (3)	0.0162 (3)	−0.0258 (3)
I22	0.0816 (4)	0.0410 (3)	0.0746 (4)	−0.0113 (3)	−0.0001 (3)	0.0094 (3)
Zn3	0.0560 (6)	0.0259 (4)	0.0523 (6)	0.0005 (4)	0.0175 (5)	0.0059 (4)
N101	0.055 (4)	0.027 (3)	0.036 (3)	0.007 (2)	−0.019 (3)	−0.002 (2)
C102	0.051 (4)	0.027 (3)	0.039 (4)	0.004 (3)	−0.008 (3)	0.001 (3)
C103	0.053 (4)	0.026 (3)	0.048 (4)	−0.001 (3)	−0.005 (3)	0.002 (3)
C104	0.049 (4)	0.023 (3)	0.039 (4)	0.006 (3)	−0.011 (3)	0.000 (3)
C105	0.059 (5)	0.023 (3)	0.067 (5)	−0.003 (3)	−0.028 (4)	0.011 (3)
C106	0.062 (5)	0.030 (4)	0.065 (5)	0.002 (3)	−0.034 (4)	0.003 (3)
N111	0.042 (3)	0.033 (3)	0.040 (3)	0.003 (2)	−0.005 (2)	−0.002 (2)
C112	0.053 (4)	0.026 (3)	0.049 (4)	0.001 (3)	−0.010 (3)	0.000 (3)
C113	0.052 (4)	0.030 (3)	0.049 (4)	0.006 (3)	−0.009 (3)	0.001 (3)
C114	0.039 (3)	0.030 (3)	0.037 (3)	0.005 (3)	−0.001 (3)	−0.004 (3)
C115	0.051 (4)	0.030 (3)	0.049 (4)	0.000 (3)	−0.012 (3)	0.003 (3)
C116	0.056 (5)	0.031 (3)	0.053 (4)	0.006 (3)	−0.020 (4)	0.007 (3)
N121	0.052 (4)	0.028 (3)	0.051 (4)	0.005 (2)	0.014 (3)	0.010 (3)
C122	0.052 (4)	0.027 (3)	0.046 (4)	0.009 (3)	−0.002 (3)	0.008 (3)
C123	0.042 (4)	0.032 (3)	0.044 (4)	0.003 (3)	−0.003 (3)	0.003 (3)
C124	0.039 (3)	0.026 (3)	0.040 (3)	0.005 (3)	0.006 (3)	0.001 (3)
C125	0.049 (4)	0.034 (4)	0.059 (5)	−0.001 (3)	−0.008 (4)	0.012 (3)
C126	0.054 (5)	0.030 (4)	0.064 (5)	−0.001 (3)	−0.005 (4)	0.008 (3)
C131	0.046 (4)	0.024 (3)	0.044 (4)	0.008 (3)	−0.002 (3)	0.001 (3)
N132	0.043 (3)	0.027 (3)	0.041 (3)	0.004 (2)	−0.007 (2)	−0.001 (2)
C133	0.041 (4)	0.028 (3)	0.035 (3)	0.004 (3)	−0.001 (3)	0.000 (3)
N134	0.040 (3)	0.030 (3)	0.037 (3)	0.008 (2)	0.002 (2)	0.005 (2)
C135	0.042 (4)	0.023 (3)	0.041 (4)	0.004 (3)	0.007 (3)	0.002 (3)
N136	0.042 (3)	0.022 (2)	0.046 (3)	0.005 (2)	−0.002 (3)	0.002 (2)
N141	0.042 (3)	0.042 (3)	0.038 (3)	0.004 (3)	−0.004 (2)	−0.001 (3)
C142	0.046 (4)	0.036 (4)	0.043 (4)	−0.001 (3)	0.000 (3)	0.006 (3)
C143	0.039 (4)	0.037 (4)	0.049 (4)	−0.004 (3)	0.000 (3)	0.011 (3)
C144	0.037 (3)	0.033 (3)	0.041 (4)	0.002 (3)	−0.002 (3)	0.004 (3)
C145	0.076 (6)	0.085 (7)	0.038 (4)	0.037 (5)	0.012 (4)	0.016 (4)
C146	0.079 (7)	0.094 (8)	0.040 (4)	0.047 (6)	0.004 (4)	0.014 (5)
N151	0.045 (3)	0.034 (3)	0.051 (4)	0.003 (2)	0.013 (3)	0.009 (3)
C152	0.064 (5)	0.042 (4)	0.059 (5)	0.016 (4)	0.022 (4)	0.017 (4)
C153	0.059 (5)	0.040 (4)	0.048 (4)	0.008 (3)	0.014 (4)	0.010 (3)
C154	0.050 (4)	0.031 (3)	0.047 (4)	0.001 (3)	0.007 (3)	0.007 (3)
C155	0.085 (7)	0.067 (6)	0.099 (8)	0.041 (6)	0.050 (6)	0.053 (6)
C156	0.082 (7)	0.059 (6)	0.082 (7)	0.021 (5)	0.037 (6)	0.036 (5)
N161	0.047 (3)	0.036 (3)	0.034 (3)	−0.006 (3)	−0.007 (2)	0.006 (2)
C162	0.042 (4)	0.039 (4)	0.048 (4)	−0.006 (3)	−0.003 (3)	0.010 (3)
C163	0.044 (4)	0.037 (4)	0.043 (4)	−0.001 (3)	−0.001 (3)	0.007 (3)
C164	0.038 (3)	0.034 (3)	0.040 (4)	−0.004 (3)	−0.002 (3)	0.007 (3)
C165	0.047 (4)	0.053 (5)	0.069 (6)	0.007 (4)	0.011 (4)	0.030 (4)
C166	0.057 (5)	0.050 (5)	0.063 (5)	0.009 (4)	0.009 (4)	0.022 (4)
C171	0.034 (3)	0.034 (3)	0.043 (4)	0.001 (3)	−0.005 (3)	0.001 (3)
N172	0.040 (3)	0.034 (3)	0.046 (3)	0.005 (2)	0.002 (3)	0.006 (2)
C173	0.044 (4)	0.032 (3)	0.044 (4)	0.001 (3)	0.001 (3)	0.006 (3)
N174	0.037 (3)	0.036 (3)	0.048 (3)	0.000 (2)	0.003 (3)	0.008 (3)
C175	0.037 (3)	0.035 (3)	0.044 (4)	−0.001 (3)	−0.008 (3)	0.009 (3)
N176	0.042 (3)	0.033 (3)	0.042 (3)	−0.001 (2)	0.001 (3)	0.004 (2)
I11A	0.123 (8)	0.028 (3)	0.078 (5)	0.025 (2)	−0.044 (7)	−0.0045 (18)
I12A	0.032 (3)	0.034 (3)	0.048 (4)	0.009 (2)	0.004 (2)	0.012 (2)
I31A	0.0789 (12)	0.0441 (7)	0.0483 (10)	0.0021 (6)	−0.0125 (10)	−0.0138 (5)
I32A	0.0585 (7)	0.0326 (7)	0.0630 (9)	0.0090 (5)	0.0196 (7)	0.0113 (6)
I11B	0.0676 (9)	0.0532 (9)	0.0480 (7)	0.0279 (5)	0.0131 (8)	0.0002 (5)
I12B	0.0880 (19)	0.0345 (9)	0.0607 (13)	−0.0028 (9)	−0.0129 (11)	0.0028 (7)
I31B	0.075 (4)	0.066 (3)	0.029 (3)	−0.029 (3)	−0.003 (3)	−0.0231 (18)
I32B	0.075 (6)	0.038 (4)	0.087 (8)	0.020 (4)	0.052 (6)	0.024 (4)
C301	0.088 (8)	0.161 (13)	0.082 (8)	−0.056 (9)	0.046 (7)	−0.047 (9)
C302	0.105 (10)	0.165 (14)	0.117 (11)	−0.038 (10)	0.041 (9)	−0.087 (10)
C303	0.101 (11)	0.140 (14)	0.134 (13)	−0.030 (10)	0.006 (10)	−0.044 (11)
C304	0.103 (10)	0.120 (12)	0.092 (9)	−0.029 (9)	0.012 (8)	0.008 (9)
C305	0.060 (6)	0.119 (10)	0.072 (7)	−0.009 (6)	0.010 (5)	0.004 (7)
C306	0.078 (7)	0.117 (10)	0.069 (7)	−0.015 (7)	0.022 (6)	−0.008 (7)
N307	0.131 (11)	0.212 (16)	0.161 (13)	−0.110 (11)	0.098 (10)	−0.121 (12)
C308	0.122 (15)	0.29 (2)	0.156 (17)	0.011 (17)	0.029 (13)	−0.130 (18)
C309	0.17 (3)	0.71 (6)	0.25 (4)	0.14 (4)	0.08 (3)	−0.09 (5)
C310	0.21 (2)	0.22 (3)	0.19 (2)	−0.01 (2)	0.09 (2)	−0.11 (2)
C311	0.146 (14)	0.105 (11)	0.115 (12)	0.006 (11)	0.024 (11)	−0.002 (10)
C312	0.31 (3)	0.102 (15)	0.20 (3)	0.015 (19)	0.05 (3)	0.001 (17)
C313	0.114 (15)	0.22 (3)	0.22 (3)	0.034 (16)	0.044 (16)	−0.09 (2)
C401	0.20 (2)	0.063 (9)	0.158 (17)	0.006 (12)	0.116 (16)	−0.009 (11)
C402	0.174 (19)	0.138 (17)	0.190 (19)	−0.021 (15)	0.124 (17)	−0.041 (16)
C403	0.26 (3)	0.18 (2)	0.24 (3)	−0.04 (2)	0.14 (2)	−0.03 (2)
C404	0.24 (3)	0.15 (2)	0.22 (2)	−0.06 (2)	0.15 (2)	−0.03 (2)
C405	0.24 (3)	0.117 (17)	0.20 (2)	−0.033 (19)	0.13 (2)	−0.040 (16)
C406	0.22 (2)	0.073 (10)	0.150 (16)	0.005 (13)	0.115 (16)	−0.006 (11)
N407	0.18 (2)	0.162 (19)	0.114 (14)	0.002 (16)	0.078 (14)	−0.041 (13)
C408	0.25 (3)	0.114 (17)	0.16 (2)	0.03 (2)	0.13 (2)	0.004 (16)
C409	0.23 (3)	0.18 (3)	0.106 (18)	0.02 (3)	0.08 (2)	0.038 (19)
C410	0.32 (5)	0.22 (4)	0.26 (5)	0.09 (4)	0.02 (4)	0.12 (4)
C411	0.20 (3)	0.23 (3)	0.16 (2)	0.01 (2)	0.08 (2)	−0.03 (2)
C412	0.47 (6)	0.23 (4)	0.22 (4)	−0.07 (5)	0.12 (4)	−0.07 (4)
C413	0.23 (4)	0.30 (4)	0.14 (3)	0.14 (3)	−0.06 (2)	−0.04 (3)
C601	0.12 (3)	0.15 (3)	0.16 (3)	−0.06 (3)	0.04 (2)	−0.02 (3)
C602	0.09 (2)	0.14 (2)	0.12 (3)	−0.08 (2)	0.01 (2)	−0.02 (2)
C603	0.12 (3)	0.18 (3)	0.19 (4)	−0.06 (3)	0.01 (3)	0.01 (3)
C604	0.14 (3)	0.17 (4)	0.23 (4)	−0.05 (3)	0.05 (3)	0.02 (4)
C605	0.12 (3)	0.18 (3)	0.22 (4)	−0.02 (3)	0.04 (3)	0.04 (3)
C606	0.13 (3)	0.19 (3)	0.20 (4)	−0.05 (3)	0.05 (3)	0.05 (3)
N607	0.10 (2)	0.062 (15)	0.085 (18)	−0.048 (14)	0.052 (16)	−0.017 (13)
C608	0.075 (18)	0.12 (2)	0.057 (18)	−0.040 (19)	−0.004 (15)	0.016 (18)
C609	0.12 (4)	0.15 (5)	0.12 (4)	0.07 (4)	0.06 (4)	0.03 (4)
C610	0.049 (18)	0.15 (4)	0.06 (2)	−0.02 (2)	0.025 (18)	0.02 (2)
C611	0.16 (4)	0.23 (4)	0.22 (4)	−0.02 (4)	0.07 (3)	0.07 (4)
C612	0.11 (4)	0.32 (7)	0.24 (7)	−0.02 (5)	0.10 (4)	0.06 (6)
C613	0.28 (7)	0.17 (6)	0.30 (7)	−0.05 (6)	0.03 (6)	0.10 (6)
C90A	0.33 (3)	0.45 (4)	0.31 (3)	0.13 (3)	0.18 (3)	−0.03 (3)
C91A	0.40 (4)	0.47 (4)	0.38 (4)	0.05 (4)	0.13 (3)	−0.06 (3)
C92A	0.48 (4)	0.48 (4)	0.42 (4)	−0.02 (4)	0.04 (3)	0.01 (4)
C93A	0.43 (4)	0.41 (4)	0.35 (4)	−0.06 (4)	0.02 (3)	0.12 (3)
C94A	0.40 (4)	0.40 (4)	0.35 (3)	0.03 (3)	0.09 (3)	0.13 (3)
C95A	0.37 (3)	0.40 (4)	0.34 (3)	0.12 (3)	0.08 (3)	0.05 (3)
C90D	0.12 (3)	0.19 (4)	0.13 (4)	0.02 (3)	−0.05 (3)	0.01 (4)
C91D	0.10 (3)	0.19 (4)	0.15 (4)	0.03 (3)	−0.03 (3)	0.02 (4)
C92D	0.13 (3)	0.20 (4)	0.17 (4)	0.03 (4)	0.01 (3)	0.02 (4)
C93D	0.13 (4)	0.20 (4)	0.16 (4)	0.01 (4)	0.01 (3)	0.02 (4)
C94D	0.15 (4)	0.20 (4)	0.15 (4)	0.01 (4)	0.00 (3)	0.02 (4)
C95D	0.12 (3)	0.18 (4)	0.11 (3)	0.02 (3)	−0.02 (3)	0.01 (4)
C90C	0.10 (3)	0.19 (4)	0.03 (3)	0.00 (3)	0.03 (3)	0.05 (3)
C91C	0.09 (4)	0.19 (4)	0.07 (3)	−0.02 (4)	0.00 (3)	0.04 (3)
C92C	0.10 (4)	0.18 (4)	0.06 (3)	−0.02 (3)	−0.01 (3)	0.05 (3)
C93C	0.10 (4)	0.19 (4)	0.06 (3)	−0.04 (3)	−0.01 (3)	0.07 (3)
C94C	0.09 (3)	0.19 (4)	0.07 (3)	−0.04 (3)	0.00 (3)	0.05 (3)
C95C	0.10 (3)	0.18 (4)	0.05 (3)	−0.02 (3)	0.02 (3)	0.05 (3)

Geometric parameters (Å, º)

Zn1—N101	2.081 (5)	C312—H31E	0.9800
Zn1—N161^i	2.097 (6)	C312—H31F	0.9800
Zn1—I12A	2.522 (8)	C313—H31G	0.9800
Zn1—I11B	2.5295 (18)	C313—H31H	0.9800
Zn1—I12B	2.530 (3)	C313—H31I	0.9800
Zn1—I11A	2.530 (10)	C401—N407	1.33 (3)
Zn2—N141	2.047 (6)	C401—C402	1.52 (4)
Zn2—N111	2.076 (6)	C401—C406	1.55 (4)
Zn2—I21	2.5260 (13)	C402—C403	1.34 (4)
Zn2—I22	2.5433 (12)	C402—C411	1.57 (5)
Zn3—N151	2.054 (6)	C403—C404	1.73 (5)
Zn3—N121^ii	2.081 (6)	C403—H403	0.9500
Zn3—I31B	2.265 (15)	C404—C405	1.39 (5)
Zn3—I32A	2.526 (4)	C404—H404	0.9500
Zn3—I31A	2.613 (6)	C405—C406	1.43 (3)
Zn3—I32B	2.66 (2)	C405—H405	0.9500
N101—C102	1.321 (10)	C406—C408	1.52 (4)
N101—C106	1.347 (11)	N407—H40A	0.8800
C102—C103	1.388 (10)	N407—H40B	0.8800
C102—H102	0.9500	C408—C409	1.39 (4)
C103—C104	1.391 (10)	C408—C410	1.47 (4)
C103—H103	0.9500	C408—H408	1.0000
C104—C105	1.389 (10)	C409—H40C	0.9800
C104—C131	1.478 (9)	C409—H40D	0.9800
C105—C106	1.380 (10)	C409—H40E	0.9800
C105—H105	0.9500	C410—H41A	0.9800
C106—H106	0.9500	C410—H41B	0.9800
N111—C116	1.323 (10)	C410—H41C	0.9800
N111—C112	1.343 (9)	C411—C413	1.49 (4)
C112—C113	1.369 (10)	C411—C412	1.59 (5)
C112—H112	0.9500	C411—H411	1.0000
C113—C114	1.396 (10)	C412—H41D	0.9800
C113—H113	0.9500	C412—H41E	0.9800
C114—C115	1.381 (10)	C412—H41F	0.9800
C114—C133	1.479 (9)	C413—H41G	0.9800
C115—C116	1.396 (10)	C413—H41H	0.9800
C115—H115	0.9500	C413—H41I	0.9800
C116—H116	0.9500	C601—N607	1.37 (2)
N121—C122	1.330 (10)	C601—C606	1.39 (3)
N121—C126	1.347 (10)	C601—C602	1.44 (3)
N121—Zn3^iii	2.081 (6)	C602—C603	1.38 (3)
C122—C123	1.385 (10)	C602—C608	1.50 (3)
C122—H122	0.9500	C603—C604	1.37 (3)
C123—C124	1.392 (9)	C603—H603	0.9500
C123—H123	0.9500	C604—C605	1.35 (3)
C124—C125	1.387 (10)	C604—H604	0.9500
C124—C135	1.489 (9)	C605—C606	1.44 (2)
C125—C126	1.366 (11)	C605—H605	0.9500
C125—H125	0.9500	C606—C611	1.46 (3)
C126—H126	0.9500	N607—H60A	0.8800
C131—N136	1.330 (9)	N607—H60B	0.8800
C131—N132	1.332 (9)	C608—C609	1.34 (4)
N132—C133	1.337 (9)	C608—C610	1.45 (3)
C133—N134	1.346 (9)	C608—H608	1.0000
N134—C135	1.341 (9)	C609—H60C	0.9800
C135—N136	1.329 (9)	C609—H60D	0.9800
N141—C142	1.321 (9)	C609—H60E	0.9800
N141—C146	1.324 (12)	C610—H61A	0.9800
C142—C143	1.389 (11)	C610—H61B	0.9800
C142—H142	0.9500	C610—H61C	0.9800
C143—C144	1.379 (11)	C611—C613	1.56 (3)
C143—H143	0.9500	C611—C612	1.57 (3)
C144—C145	1.388 (11)	C611—H611	1.0000
C144—C171	1.472 (10)	C612—H61D	0.9800
C145—C146	1.380 (13)	C612—H61E	0.9800
C145—H145	0.9500	C612—H61F	0.9800
C146—H146	0.9500	C613—H61G	0.9800
N151—C156	1.321 (12)	C613—H61H	0.9800
N151—C152	1.345 (10)	C613—H61I	0.9800
C152—C153	1.371 (12)	C90A—C95A	1.526 (19)
C152—H152	0.9500	C90A—C91A	1.554 (19)
C153—C154	1.380 (11)	C90A—H90A	0.9900
C153—H153	0.9500	C90A—H90B	0.9900
C154—C155	1.373 (11)	C91A—C92A	1.554 (19)
C154—C173	1.486 (11)	C91A—H91A	0.9900
C155—C156	1.381 (14)	C91A—H91B	0.9900
C155—H155	0.9500	C92A—C93A	1.549 (19)
C156—H156	0.9500	C92A—H92A	0.9900
N161—C166	1.330 (11)	C92A—H92B	0.9900
N161—C162	1.337 (10)	C93A—C94A	1.514 (19)
N161—Zn1^iv	2.097 (6)	C93A—H93A	0.9900
C162—C163	1.381 (10)	C93A—H93B	0.9900
C162—H162	0.9500	C94A—C95A	1.552 (19)
C163—C164	1.387 (11)	C94A—H94A	0.9900
C163—H163	0.9500	C94A—H94B	0.9900
C164—C165	1.390 (11)	C95A—H95A	0.9900
C164—C175	1.485 (9)	C95A—H95B	0.9900
C165—C166	1.384 (11)	C90D—C91D	1.54 (2)
C165—H165	0.9500	C90D—C95D	1.55 (2)
C166—H166	0.9500	C90D—H90C	0.9900
C171—N172	1.324 (10)	C90D—H90D	0.9900
C171—N176	1.339 (9)	C91D—C92D	1.55 (2)
N172—C173	1.341 (10)	C91D—H91C	0.9900
C173—N174	1.336 (9)	C91D—H91D	0.9900
N174—C175	1.321 (11)	C92D—C93D	1.53 (2)
C175—N176	1.348 (10)	C92D—H92C	0.9900
C301—N307	1.384 (16)	C92D—H92D	0.9900
C301—C306	1.389 (18)	C93D—C94D	1.53 (2)
C301—C302	1.42 (2)	C93D—H93C	0.9900
C302—C303	1.37 (2)	C93D—H93D	0.9900
C302—C308	1.50 (2)	C94D—C95D	1.54 (2)
C303—C304	1.37 (2)	C94D—H94C	0.9900
C303—H303	0.9500	C94D—H94D	0.9900
C304—C305	1.34 (2)	C95D—H95C	0.9900
C304—H304	0.9500	C95D—H95D	0.9900
C305—C306	1.440 (18)	C90C—C91C	1.54 (2)
C305—H305	0.9500	C90C—C95C	1.55 (2)
C306—C311	1.46 (2)	C90C—H90E	0.9900
N307—H30A	0.8800	C90C—H90F	0.9900
N307—H30B	0.8800	C91C—C92C	1.55 (2)
C308—C309	1.34 (3)	C91C—H91E	0.9900
C308—C310	1.45 (2)	C91C—H91F	0.9900
C308—H308	1.0000	C92C—C93C	1.54 (2)
C309—H30C	0.9800	C92C—H92E	0.9900
C309—H30D	0.9800	C92C—H92F	0.9900
C309—H30E	0.9800	C93C—C94C	1.54 (2)
C310—H31A	0.9800	C93C—H93E	0.9900
C310—H31B	0.9800	C93C—H93F	0.9900
C310—H31C	0.9800	C94C—C95C	1.54 (2)
C311—C313	1.55 (2)	C94C—H94E	0.9900
C311—C312	1.56 (3)	C94C—H94F	0.9900
C311—H311	1.0000	C95C—H95E	0.9900
C312—H31D	0.9800	C95C—H95F	0.9900
N101—Zn1—N161^i	96.2 (2)	C403—C402—C401	124 (4)
N101—Zn1—I12A	110.4 (3)	C403—C402—C411	124 (4)
N161^i—Zn1—I12A	105.7 (3)	C401—C402—C411	112 (2)
N101—Zn1—I11B	105.6 (2)	C402—C403—C404	107 (4)
N161^i—Zn1—I11B	106.9 (2)	C402—C403—H403	126.3
N101—Zn1—I12B	108.7 (2)	C404—C403—H403	126.3
N161^i—Zn1—I12B	104.2 (2)	C405—C404—C403	129 (3)
I11B—Zn1—I12B	130.16 (17)	C405—C404—H404	115.3
N101—Zn1—I11A	108.6 (3)	C403—C404—H404	115.3
N161^i—Zn1—I11A	110.1 (3)	C404—C405—C406	119 (4)
I12A—Zn1—I11A	122.5 (4)	C404—C405—H405	120.3
N141—Zn2—N111	103.1 (2)	C406—C405—H405	120.3
N141—Zn2—I21	108.63 (19)	C405—C406—C408	124 (3)
N111—Zn2—I21	104.83 (19)	C405—C406—C401	113 (3)
N141—Zn2—I22	105.2 (2)	C408—C406—C401	123 (2)
N111—Zn2—I22	107.63 (18)	C401—N407—H40A	120.0
I21—Zn2—I22	125.37 (5)	C401—N407—H40B	120.0
N151—Zn3—N121^ii	101.5 (3)	H40A—N407—H40B	120.0
N151—Zn3—I31B	107.5 (3)	C409—C408—C410	120 (4)
N121^ii—Zn3—I31B	106.6 (3)	C409—C408—C406	112 (3)
N151—Zn3—I32A	110.1 (2)	C410—C408—C406	104 (3)
N121^ii—Zn3—I32A	111.3 (2)	C409—C408—H408	106.7
N151—Zn3—I31A	105.1 (2)	C410—C408—H408	106.7
N121^ii—Zn3—I31A	107.54 (19)	C406—C408—H408	106.7
I32A—Zn3—I31A	119.60 (11)	C408—C409—H40C	109.5
N151—Zn3—I32B	107.3 (4)	C408—C409—H40D	109.5
N121^ii—Zn3—I32B	105.5 (6)	H40C—C409—H40D	109.5
I31B—Zn3—I32B	125.9 (6)	C408—C409—H40E	109.5
C102—N101—C106	119.2 (6)	H40C—C409—H40E	109.5
C102—N101—Zn1	124.9 (5)	H40D—C409—H40E	109.5
C106—N101—Zn1	115.9 (5)	C408—C410—H41A	109.5
N101—C102—C103	121.9 (7)	C408—C410—H41B	109.5
N101—C102—H102	119.0	H41A—C410—H41B	109.5
C103—C102—H102	119.0	C408—C410—H41C	109.5
C102—C103—C104	119.1 (7)	H41A—C410—H41C	109.5
C102—C103—H103	120.5	H41B—C410—H41C	109.5
C104—C103—H103	120.5	C413—C411—C402	105 (3)
C105—C104—C103	118.9 (6)	C413—C411—C412	94 (3)
C105—C104—C131	118.7 (6)	C402—C411—C412	96 (3)
C103—C104—C131	122.4 (7)	C413—C411—H411	118.8
C106—C105—C104	118.2 (7)	C402—C411—H411	118.8
C106—C105—H105	120.9	C412—C411—H411	118.8
C104—C105—H105	120.9	C411—C412—H41D	109.5
N101—C106—C105	122.6 (7)	C411—C412—H41E	109.5
N101—C106—H106	118.7	H41D—C412—H41E	109.5
C105—C106—H106	118.7	C411—C412—H41F	109.5
C116—N111—C112	119.3 (6)	H41D—C412—H41F	109.5
C116—N111—Zn2	119.6 (5)	H41E—C412—H41F	109.5
C112—N111—Zn2	120.8 (5)	C411—C413—H41G	109.5
N111—C112—C113	121.9 (7)	C411—C413—H41H	109.5
N111—C112—H112	119.0	H41G—C413—H41H	109.5
C113—C112—H112	119.0	C411—C413—H41I	109.5
C112—C113—C114	119.4 (7)	H41G—C413—H41I	109.5
C112—C113—H113	120.3	H41H—C413—H41I	109.5
C114—C113—H113	120.3	N607—C601—C606	116 (3)
C115—C114—C113	118.4 (7)	N607—C601—C602	120 (3)
C115—C114—C133	122.0 (6)	C606—C601—C602	117 (2)
C113—C114—C133	119.6 (6)	C603—C602—C601	122 (3)
C114—C115—C116	118.7 (7)	C603—C602—C608	118 (3)
C114—C115—H115	120.7	C601—C602—C608	117 (2)
C116—C115—H115	120.7	C604—C603—C602	120 (3)
N111—C116—C115	122.2 (7)	C604—C603—H603	120.1
N111—C116—H116	118.9	C602—C603—H603	120.1
C115—C116—H116	118.9	C605—C604—C603	117 (3)
C122—N121—C126	118.2 (6)	C605—C604—H604	121.7
C122—N121—Zn3^iii	124.3 (5)	C603—C604—H604	121.7
C126—N121—Zn3^iii	117.5 (5)	C604—C605—C606	126 (3)
N121—C122—C123	123.5 (6)	C604—C605—H605	117.1
N121—C122—H122	118.2	C606—C605—H605	117.1
C123—C122—H122	118.2	C601—C606—C605	115 (2)
C122—C123—C124	118.1 (7)	C601—C606—C611	118 (3)
C122—C123—H123	120.9	C605—C606—C611	127 (3)
C124—C123—H123	120.9	C601—N607—H60A	120.0
C125—C124—C123	118.0 (6)	C601—N607—H60B	120.0
C125—C124—C135	119.5 (6)	H60A—N607—H60B	120.0
C123—C124—C135	122.4 (6)	C609—C608—C610	116 (3)
C126—C125—C124	120.4 (7)	C609—C608—C602	109 (3)
C126—C125—H125	119.8	C610—C608—C602	117 (3)
C124—C125—H125	119.8	C609—C608—H608	104.2
N121—C126—C125	121.8 (8)	C610—C608—H608	104.2
N121—C126—H126	119.1	C602—C608—H608	104.2
C125—C126—H126	119.1	C608—C609—H60C	109.5
N136—C131—N132	124.5 (6)	C608—C609—H60D	109.5
N136—C131—C104	117.0 (6)	H60C—C609—H60D	109.5
N132—C131—C104	118.5 (6)	C608—C609—H60E	109.5
C131—N132—C133	115.3 (6)	H60C—C609—H60E	109.5
N132—C133—N134	125.2 (6)	H60D—C609—H60E	109.5
N132—C133—C114	116.5 (6)	C608—C610—H61A	109.5
N134—C133—C114	118.2 (6)	C608—C610—H61B	109.5
C135—N134—C133	113.6 (6)	H61A—C610—H61B	109.5
N136—C135—N134	125.6 (6)	C608—C610—H61C	109.5
N136—C135—C124	115.5 (6)	H61A—C610—H61C	109.5
N134—C135—C124	118.9 (6)	H61B—C610—H61C	109.5
C135—N136—C131	115.5 (6)	C606—C611—C613	117 (3)
C142—N141—C146	117.3 (7)	C606—C611—C612	116 (3)
C142—N141—Zn2	124.9 (6)	C613—C611—C612	105 (3)
C146—N141—Zn2	117.7 (5)	C606—C611—H611	106.4
N141—C142—C143	123.4 (8)	C613—C611—H611	106.4
N141—C142—H142	118.3	C612—C611—H611	106.4
C143—C142—H142	118.3	C611—C612—H61D	109.5
C144—C143—C142	119.0 (7)	C611—C612—H61E	109.5
C144—C143—H143	120.5	H61D—C612—H61E	109.5
C142—C143—H143	120.5	C611—C612—H61F	109.5
C143—C144—C145	117.7 (7)	H61D—C612—H61F	109.5
C143—C144—C171	122.5 (7)	H61E—C612—H61F	109.5
C145—C144—C171	119.7 (7)	C611—C613—H61G	109.5
C146—C145—C144	118.7 (8)	C611—C613—H61H	109.5
C146—C145—H145	120.7	H61G—C613—H61H	109.5
C144—C145—H145	120.7	C611—C613—H61I	109.5
N141—C146—C145	123.9 (8)	H61G—C613—H61I	109.5
N141—C146—H146	118.1	H61H—C613—H61I	109.5
C145—C146—H146	118.1	C95A—C90A—C91A	110 (2)
C156—N151—C152	116.7 (7)	C95A—C90A—H90A	109.7
C156—N151—Zn3	120.5 (6)	C91A—C90A—H90A	109.7
C152—N151—Zn3	122.8 (5)	C95A—C90A—H90B	109.7
N151—C152—C153	123.1 (8)	C91A—C90A—H90B	109.7
N151—C152—H152	118.5	H90A—C90A—H90B	108.2
C153—C152—H152	118.5	C90A—C91A—C92A	108 (2)
C152—C153—C154	119.2 (7)	C90A—C91A—H91A	110.2
C152—C153—H153	120.4	C92A—C91A—H91A	110.2
C154—C153—H153	120.4	C90A—C91A—H91B	110.2
C155—C154—C153	118.2 (8)	C92A—C91A—H91B	110.2
C155—C154—C173	120.5 (8)	H91A—C91A—H91B	108.5
C153—C154—C173	121.3 (7)	C93A—C92A—C91A	109 (2)
C154—C155—C156	118.7 (9)	C93A—C92A—H92A	110.0
C154—C155—H155	120.6	C91A—C92A—H92A	110.0
C156—C155—H155	120.6	C93A—C92A—H92B	110.0
N151—C156—C155	123.9 (8)	C91A—C92A—H92B	110.0
N151—C156—H156	118.1	H92A—C92A—H92B	108.4
C155—C156—H156	118.1	C94A—C93A—C92A	109 (2)
C166—N161—C162	118.9 (7)	C94A—C93A—H93A	109.9
C166—N161—Zn1^iv	118.6 (5)	C92A—C93A—H93A	109.9
C162—N161—Zn1^iv	122.4 (5)	C94A—C93A—H93B	109.9
N161—C162—C163	122.4 (8)	C92A—C93A—H93B	109.9
N161—C162—H162	118.8	H93A—C93A—H93B	108.3
C163—C162—H162	118.8	C93A—C94A—C95A	110 (2)
C162—C163—C164	118.6 (7)	C93A—C94A—H94A	109.7
C162—C163—H163	120.7	C95A—C94A—H94A	109.7
C164—C163—H163	120.7	C93A—C94A—H94B	109.7
C163—C164—C165	119.0 (7)	C95A—C94A—H94B	109.7
C163—C164—C175	121.0 (7)	H94A—C94A—H94B	108.2
C165—C164—C175	120.0 (7)	C90A—C95A—C94A	108 (2)
C166—C165—C164	118.4 (8)	C90A—C95A—H95A	110.2
C166—C165—H165	120.8	C94A—C95A—H95A	110.2
C164—C165—H165	120.8	C90A—C95A—H95B	110.2
N161—C166—C165	122.7 (8)	C94A—C95A—H95B	110.2
N161—C166—H166	118.7	H95A—C95A—H95B	108.5
C165—C166—H166	118.7	C91D—C90D—C95D	108 (3)
N172—C171—N176	125.5 (7)	C91D—C90D—H90C	110.2
N172—C171—C144	118.0 (6)	C95D—C90D—H90C	110.2
N176—C171—C144	116.6 (7)	C91D—C90D—H90D	110.2
C171—N172—C173	114.9 (6)	C95D—C90D—H90D	110.2
N174—C173—N172	124.8 (7)	H90C—C90D—H90D	108.5
N174—C173—C154	118.2 (7)	C90D—C91D—C92D	107 (3)
N172—C173—C154	117.0 (6)	C90D—C91D—H91C	110.3
C175—N174—C173	115.2 (7)	C92D—C91D—H91C	110.3
N174—C175—N176	125.1 (7)	C90D—C91D—H91D	110.3
N174—C175—C164	117.9 (7)	C92D—C91D—H91D	110.3
N176—C175—C164	116.9 (7)	H91C—C91D—H91D	108.6
C171—N176—C175	114.2 (7)	C93D—C92D—C91D	111 (3)
N307—C301—C306	119.5 (16)	C93D—C92D—H92C	109.5
N307—C301—C302	122.3 (15)	C91D—C92D—H92C	109.5
C306—C301—C302	118.2 (13)	C93D—C92D—H92D	109.5
C303—C302—C301	120.6 (16)	C91D—C92D—H92D	109.5
C303—C302—C308	121 (2)	H92C—C92D—H92D	108.1
C301—C302—C308	118.4 (17)	C92D—C93D—C94D	111 (3)
C302—C303—C304	121.6 (19)	C92D—C93D—H93C	109.4
C302—C303—H303	119.2	C94D—C93D—H93C	109.4
C304—C303—H303	119.2	C92D—C93D—H93D	109.4
C305—C304—C303	119.0 (16)	C94D—C93D—H93D	109.4
C305—C304—H304	120.5	H93C—C93D—H93D	108.0
C303—C304—H304	120.5	C93D—C94D—C95D	111 (3)
C304—C305—C306	122.3 (13)	C93D—C94D—H94C	109.4
C304—C305—H305	118.9	C95D—C94D—H94C	109.4
C306—C305—H305	118.9	C93D—C94D—H94D	109.4
C301—C306—C305	118.3 (14)	C95D—C94D—H94D	109.4
C301—C306—C311	118.1 (15)	H94C—C94D—H94D	108.0
C305—C306—C311	123.5 (14)	C94D—C95D—C90D	109 (3)
C301—N307—H30A	120.0	C94D—C95D—H95C	109.8
C301—N307—H30B	120.0	C90D—C95D—H95C	109.8
H30A—N307—H30B	120.0	C94D—C95D—H95D	109.8
C309—C308—C310	117 (3)	C90D—C95D—H95D	109.8
C309—C308—C302	112 (2)	H95C—C95D—H95D	108.3
C310—C308—C302	117.2 (18)	C91C—C90C—C95C	108 (3)
C309—C308—H308	102.8	C91C—C90C—H90E	110.1
C310—C308—H308	102.8	C95C—C90C—H90E	110.1
C302—C308—H308	102.8	C91C—C90C—H90F	110.1
C308—C309—H30C	109.5	C95C—C90C—H90F	110.1
C308—C309—H30D	109.5	H90E—C90C—H90F	108.4
H30C—C309—H30D	109.5	C90C—C91C—C92C	108 (3)
C308—C309—H30E	109.5	C90C—C91C—H91E	110.1
H30C—C309—H30E	109.5	C92C—C91C—H91E	110.1
H30D—C309—H30E	109.5	C90C—C91C—H91F	110.1
C308—C310—H31A	109.5	C92C—C91C—H91F	110.1
C308—C310—H31B	109.5	H91E—C91C—H91F	108.4
H31A—C310—H31B	109.5	C93C—C92C—C91C	109 (3)
C308—C310—H31C	109.5	C93C—C92C—H92E	110.0
H31A—C310—H31C	109.5	C91C—C92C—H92E	110.0
H31B—C310—H31C	109.5	C93C—C92C—H92F	110.0
C306—C311—C313	114.6 (18)	C91C—C92C—H92F	110.0
C306—C311—C312	111.7 (16)	H92E—C92C—H92F	108.4
C313—C311—C312	108.0 (19)	C92C—C93C—C94C	108 (3)
C306—C311—H311	107.4	C92C—C93C—H93E	110.1
C313—C311—H311	107.4	C94C—C93C—H93E	110.1
C312—C311—H311	107.4	C92C—C93C—H93F	110.1
C311—C312—H31D	109.5	C94C—C93C—H93F	110.1
C311—C312—H31E	109.5	H93E—C93C—H93F	108.4
H31D—C312—H31E	109.5	C95C—C94C—C93C	111 (3)
C311—C312—H31F	109.5	C95C—C94C—H94E	109.5
H31D—C312—H31F	109.5	C93C—C94C—H94E	109.5
H31E—C312—H31F	109.5	C95C—C94C—H94F	109.5
C311—C313—H31G	109.5	C93C—C94C—H94F	109.5
C311—C313—H31H	109.5	H94E—C94C—H94F	108.0
H31G—C313—H31H	109.5	C94C—C95C—C90C	110 (3)
C311—C313—H31I	109.5	C94C—C95C—H95E	109.8
H31G—C313—H31I	109.5	C90C—C95C—H95E	109.8
H31H—C313—H31I	109.5	C94C—C95C—H95F	109.8
N407—C401—C402	120 (3)	C90C—C95C—H95F	109.8
N407—C401—C406	113 (3)	H95E—C95C—H95F	108.2
C402—C401—C406	127 (2)
C106—N101—C102—C103	1.3 (13)	N172—C173—N174—C175	−4.0 (11)
Zn1—N101—C102—C103	179.7 (6)	C154—C173—N174—C175	175.8 (7)
N101—C102—C103—C104	1.3 (13)	C173—N174—C175—N176	0.7 (11)
C102—C103—C104—C105	−2.6 (13)	C173—N174—C175—C164	178.3 (6)
C102—C103—C104—C131	178.1 (8)	C163—C164—C175—N174	−164.3 (7)
C103—C104—C105—C106	1.3 (14)	C165—C164—C175—N174	15.7 (11)
C131—C104—C105—C106	−179.4 (9)	C163—C164—C175—N176	13.5 (10)
C102—N101—C106—C105	−2.7 (15)	C165—C164—C175—N176	−166.5 (8)
Zn1—N101—C106—C105	178.7 (9)	N172—C171—N176—C175	−5.8 (10)
C104—C105—C106—N101	1.4 (16)	C144—C171—N176—C175	172.9 (6)
C116—N111—C112—C113	1.5 (13)	N174—C175—N176—C171	3.8 (11)
Zn2—N111—C112—C113	−173.9 (7)	C164—C175—N176—C171	−173.8 (6)
N111—C112—C113—C114	−0.9 (14)	N307—C301—C302—C303	−179.2 (17)
C112—C113—C114—C115	−0.6 (13)	C306—C301—C302—C303	−2 (3)
C112—C113—C114—C133	179.4 (8)	N307—C301—C302—C308	1 (3)
C113—C114—C115—C116	1.6 (13)	C306—C301—C302—C308	178.3 (16)
C133—C114—C115—C116	−178.5 (8)	C301—C302—C303—C304	3 (3)
C112—N111—C116—C115	−0.4 (14)	C308—C302—C303—C304	−177.5 (18)
Zn2—N111—C116—C115	175.0 (7)	C302—C303—C304—C305	−3 (3)
C114—C115—C116—N111	−1.1 (15)	C303—C304—C305—C306	2 (2)
C126—N121—C122—C123	−1.0 (13)	N307—C301—C306—C305	178.3 (14)
Zn3^iii—N121—C122—C123	177.7 (6)	C302—C301—C306—C305	1 (2)
N121—C122—C123—C124	0.2 (13)	N307—C301—C306—C311	−5 (2)
C122—C123—C124—C125	0.2 (12)	C302—C301—C306—C311	177.8 (15)
C122—C123—C124—C135	−175.1 (7)	C304—C305—C306—C301	−1 (2)
C123—C124—C125—C126	0.3 (13)	C304—C305—C306—C311	−177.4 (15)
C135—C124—C125—C126	175.7 (8)	C303—C302—C308—C309	92 (4)
C122—N121—C126—C125	1.5 (14)	C301—C302—C308—C309	−88 (4)
Zn3^iii—N121—C126—C125	−177.4 (8)	C303—C302—C308—C310	−46 (4)
C124—C125—C126—N121	−1.1 (15)	C301—C302—C308—C310	133 (3)
C105—C104—C131—N136	8.8 (12)	C301—C306—C311—C313	156.5 (16)
C103—C104—C131—N136	−171.9 (8)	C305—C306—C311—C313	−27 (2)
C105—C104—C131—N132	−172.5 (8)	C301—C306—C311—C312	−80 (2)
C103—C104—C131—N132	6.8 (12)	C305—C306—C311—C312	96 (2)
N136—C131—N132—C133	−4.1 (12)	N407—C401—C402—C403	179 (3)
C104—C131—N132—C133	177.3 (7)	C406—C401—C402—C403	1 (4)
C131—N132—C133—N134	3.5 (11)	N407—C401—C402—C411	−4 (4)
C131—N132—C133—C114	−174.4 (7)	C406—C401—C402—C411	179 (2)
C115—C114—C133—N132	177.1 (8)	C401—C402—C403—C404	−3 (4)
C113—C114—C133—N132	−2.9 (11)	C411—C402—C403—C404	180 (3)
C115—C114—C133—N134	−0.9 (11)	C402—C403—C404—C405	4 (5)
C113—C114—C133—N134	179.0 (7)	C403—C404—C405—C406	−3 (5)
N132—C133—N134—C135	0.9 (11)	C404—C405—C406—C408	−179 (3)
C114—C133—N134—C135	178.8 (6)	C404—C405—C406—C401	0 (4)
C133—N134—C135—N136	−5.5 (11)	N407—C401—C406—C405	−177 (2)
C133—N134—C135—C124	174.4 (6)	C402—C401—C406—C405	1 (3)
C125—C124—C135—N136	−1.8 (11)	N407—C401—C406—C408	3 (3)
C123—C124—C135—N136	173.4 (7)	C402—C401—C406—C408	−180 (2)
C125—C124—C135—N134	178.2 (7)	C405—C406—C408—C409	−100 (3)
C123—C124—C135—N134	−6.6 (11)	C401—C406—C408—C409	80 (3)
N134—C135—N136—C131	5.2 (11)	C405—C406—C408—C410	31 (4)
C124—C135—N136—C131	−174.8 (7)	C401—C406—C408—C410	−149 (3)
N132—C131—N136—C135	0.1 (12)	C403—C402—C411—C413	40 (5)
C104—C131—N136—C135	178.7 (7)	C401—C402—C411—C413	−137 (3)
C146—N141—C142—C143	−0.3 (13)	C403—C402—C411—C412	−56 (5)
Zn2—N141—C142—C143	−177.2 (6)	C401—C402—C411—C412	126 (3)
N141—C142—C143—C144	1.9 (11)	N607—C601—C602—C603	154 (5)
C142—C143—C144—C145	−2.0 (12)	C606—C601—C602—C603	4 (9)
C142—C143—C144—C171	180.0 (7)	N607—C601—C602—C608	−3 (7)
C143—C144—C145—C146	0.7 (15)	C606—C601—C602—C608	−154 (5)
C171—C144—C145—C146	178.8 (10)	C601—C602—C603—C604	15 (11)
C142—N141—C146—C145	−1.1 (17)	C608—C602—C603—C604	172 (6)
Zn2—N141—C146—C145	176.0 (10)	C602—C603—C604—C605	−19 (12)
C144—C145—C146—N141	0.9 (19)	C603—C604—C605—C606	5 (13)
C156—N151—C152—C153	5.0 (15)	N607—C601—C606—C605	−168 (5)
Zn3—N151—C152—C153	−172.8 (7)	C602—C601—C606—C605	−16 (8)
N151—C152—C153—C154	−1.0 (15)	N607—C601—C606—C611	14 (8)
C152—C153—C154—C155	−2.3 (14)	C602—C601—C606—C611	165 (5)
C152—C153—C154—C173	178.5 (8)	C604—C605—C606—C601	13 (11)
C153—C154—C155—C156	1.4 (18)	C604—C605—C606—C611	−169 (7)
C173—C154—C155—C156	−179.3 (11)	C603—C602—C608—C609	131 (6)
C152—N151—C156—C155	−6.0 (18)	C601—C602—C608—C609	−71 (6)
Zn3—N151—C156—C155	171.8 (11)	C603—C602—C608—C610	−4 (6)
C154—C155—C156—N151	3 (2)	C601—C602—C608—C610	155 (4)
C166—N161—C162—C163	0.3 (12)	C601—C606—C611—C613	155 (7)
Zn1^iv—N161—C162—C163	177.0 (6)	C605—C606—C611—C613	−23 (8)
N161—C162—C163—C164	−0.1 (12)	C601—C606—C611—C612	−81 (7)
C162—C163—C164—C165	−0.8 (12)	C605—C606—C611—C612	101 (7)
C162—C163—C164—C175	179.3 (7)	C95A—C90A—C91A—C92A	34 (6)
C163—C164—C165—C166	1.5 (13)	C90A—C91A—C92A—C93A	35 (6)
C175—C164—C165—C166	−178.6 (8)	C91A—C92A—C93A—C94A	−73 (5)
C162—N161—C166—C165	0.5 (14)	C92A—C93A—C94A—C95A	34 (6)
Zn1^iv—N161—C166—C165	−176.3 (8)	C91A—C90A—C95A—C94A	−73 (4)
C164—C165—C166—N161	−1.4 (15)	C93A—C94A—C95A—C90A	34 (6)
C143—C144—C171—N172	−157.8 (7)	C95D—C90D—C91D—C92D	−65 (5)
C145—C144—C171—N172	24.2 (11)	C90D—C91D—C92D—C93D	62 (5)
C143—C144—C171—N176	23.4 (10)	C91D—C92D—C93D—C94D	−56 (6)
C145—C144—C171—N176	−154.6 (8)	C92D—C93D—C94D—C95D	53 (6)
N176—C171—N172—C173	3.0 (11)	C93D—C94D—C95D—C90D	−58 (6)
C144—C171—N172—C173	−175.7 (6)	C91D—C90D—C95D—C94D	64 (5)
C171—N172—C173—N174	2.3 (11)	C95C—C90C—C91C—C92C	63 (5)
C171—N172—C173—C154	−177.5 (7)	C90C—C91C—C92C—C93C	−65 (5)
C155—C154—C173—N174	176.6 (9)	C91C—C92C—C93C—C94C	62 (5)
C153—C154—C173—N174	−4.1 (12)	C92C—C93C—C94C—C95C	−59 (6)
C155—C154—C173—N172	−3.5 (13)	C93C—C94C—C95C—C90C	59 (6)
C153—C154—C173—N172	175.7 (7)	C91C—C90C—C95C—C94C	−60 (5)

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

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
C102—H102···I31A^v	0.95	3.29	3.829 (7)	118
C105—H105···I22^vi	0.95	3.25	3.722 (8)	113
C112—H112···I22	0.95	3.21	3.826 (8)	124
C113—H113···I32A^v	0.95	3.23	3.930 (8)	132
C113—H113···I32B^v	0.95	3.28	3.923 (17)	127
C116—H116···I12A^vi	0.95	3.00	3.817 (12)	145
C116—H116···I12B^vi	0.95	3.03	3.835 (8)	144
C122—H122···I32B^iii	0.95	3.28	3.883 (19)	123
C126—H126···I31A^iii	0.95	3.11	3.769 (9)	128
C126—H126···I31B^iii	0.95	2.95	3.541 (13)	122
C142—H142···I21	0.95	3.22	3.842 (8)	125
C146—H146···I22	0.95	3.30	3.783 (10)	114
C152—H152···I32A	0.95	3.24	3.871 (10)	125
C152—H152···I32B	0.95	3.24	3.885 (16)	127
C162—H162···I11A^iv	0.95	3.26	3.894 (12)	126
C162—H162···I11B^iv	0.95	3.13	3.777 (8)	127
C166—H166···I12A^iv	0.95	3.30	3.834 (13)	118
C166—H166···I12B^iv	0.95	3.22	3.769 (9)	119
N307—H30B···I21^vii	0.88	3.21	3.828 (12)	129

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

(nitrobenzaldehyde)

Crystal data

C58.32H48.80I6N14.20O6.61Zn3	F(000) = 7672
Mr = 2011.88	Dx = 1.873 Mg m^−3
Monoclinic, C2/c	Cu Kα radiation, λ = 1.54184 Å
a = 32.5791 (8) Å	Cell parameters from 12059 reflections
b = 15.2458 (3) Å	θ = 4.3–76.0°
c = 29.0346 (9) Å	µ = 22.03 mm^−1
β = 98.398 (2)°	T = 100 K
V = 14266.7 (6) Å^3	Block, colorless
Z = 8	0.12 × 0.11 × 0.08 mm

Data collection

SuperNova, Dual, Cu at zero, AtlasS2 diffractometer	14748 independent reflections
Radiation source: sealed X-ray tube, SuperNova (Cu) X-ray Source	12144 reflections with I > 2σ(I)
Mirror monochromator	Rint = 0.034
Detector resolution: 5.2332 pixels mm^-1	θmax = 76.5°, θmin = 3.6°
ω scans	h = −40→34
Absorption correction: gaussian CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) 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 = −19→18
Tmin = 0.166, Tmax = 0.409	l = −36→31
38259 measured reflections

Refinement

Refinement on F^2	Primary atom site location: iterative
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.067	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.206	H-atom parameters constrained
S = 1.09	w = 1/[σ^2(Fo^2) + (0.1067P)^2 + 112.5724P] where P = (Fo^2 + 2Fc^2)/3
14748 reflections	(Δ/σ)max = 0.001
1013 parameters	Δρmax = 2.37 e Å^−3
385 restraints	Δρmin = −0.88 e Å^−3

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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
Zn1	0.32265 (4)	0.36550 (7)	0.72615 (5)	0.0563 (3)
Zn3	0.64767 (3)	0.60460 (7)	0.52759 (4)	0.0485 (3)
N101	0.3671 (2)	0.3499 (5)	0.6830 (3)	0.0545 (16)
C102	0.3703 (4)	0.2700 (6)	0.6642 (4)	0.069 (3)
H102	0.3540	0.2233	0.6732	0.082*
C103	0.3968 (4)	0.2541 (6)	0.6319 (4)	0.065 (2)
H103	0.3983	0.1974	0.6188	0.078*
C104	0.4210 (2)	0.3217 (6)	0.6192 (3)	0.0493 (17)
C105	0.4191 (3)	0.4020 (6)	0.6409 (3)	0.057 (2)
H105	0.4365	0.4488	0.6340	0.068*
C106	0.3920 (3)	0.4135 (6)	0.6724 (4)	0.058 (2)
H106	0.3909	0.4690	0.6871	0.070*
N111	0.4433 (2)	−0.0192 (5)	0.4502 (3)	0.0535 (17)
C112	0.4234 (3)	0.0002 (6)	0.4855 (3)	0.0540 (19)
H112	0.4035	−0.0405	0.4934	0.065*
C113	0.4299 (3)	0.0758 (6)	0.5111 (3)	0.0514 (18)
H113	0.4147	0.0872	0.5360	0.062*
C114	0.4589 (2)	0.1350 (5)	0.5001 (3)	0.0466 (17)
C115	0.4814 (3)	0.1151 (6)	0.4649 (3)	0.0507 (18)
H115	0.5023	0.1538	0.4575	0.061*
C116	0.4728 (3)	0.0371 (6)	0.4403 (3)	0.056 (2)
H116	0.4882	0.0232	0.4159	0.067*
N121	0.5949 (2)	0.5280 (5)	0.5267 (3)	0.0523 (16)
C122	0.5822 (3)	0.4697 (5)	0.4927 (3)	0.0481 (17)
H122	0.5954	0.4687	0.4656	0.058*
C123	0.5502 (3)	0.4107 (5)	0.4966 (3)	0.0516 (19)
H123	0.5421	0.3694	0.4725	0.062*
C124	0.5304 (2)	0.4123 (6)	0.5349 (3)	0.0480 (17)
C125	0.5435 (3)	0.4735 (9)	0.5693 (4)	0.079 (4)
H125	0.5312	0.4761	0.5970	0.095*
C126	0.5751 (3)	0.5307 (10)	0.5624 (4)	0.082 (4)
H126	0.5828	0.5747	0.5852	0.098*
C131	0.4471 (2)	0.3069 (6)	0.5825 (3)	0.0461 (16)
N132	0.44046 (19)	0.2330 (5)	0.5586 (2)	0.0461 (14)
C133	0.4648 (2)	0.2210 (5)	0.5261 (3)	0.0438 (16)
N134	0.49376 (19)	0.2761 (5)	0.5158 (2)	0.0476 (15)
C135	0.4977 (2)	0.3495 (5)	0.5419 (3)	0.0451 (16)
N136	0.4750 (2)	0.3676 (4)	0.5755 (2)	0.0462 (14)
N141	0.6856 (2)	0.5360 (4)	0.5783 (2)	0.0447 (14)
C142	0.7060 (3)	0.5773 (5)	0.6156 (3)	0.052 (2)
H142	0.7025	0.6389	0.6185	0.062*
C143	0.7317 (3)	0.5339 (5)	0.6499 (3)	0.0491 (18)
H143	0.7462	0.5654	0.6755	0.059*
C144	0.7363 (2)	0.4450 (5)	0.6470 (3)	0.0415 (15)
C145	0.7155 (3)	0.4004 (5)	0.6088 (3)	0.0524 (19)
H145	0.7183	0.3387	0.6057	0.063*
C146	0.6907 (3)	0.4490 (5)	0.5754 (3)	0.054 (2)
H146	0.6764	0.4192	0.5491	0.065*
N151	0.8105 (2)	−0.0024 (4)	0.7214 (3)	0.0497 (15)
C152	0.7803 (3)	0.0326 (6)	0.6910 (3)	0.058 (2)
H152	0.7627	−0.0054	0.6711	0.070*
C153	0.7737 (3)	0.1225 (5)	0.6873 (4)	0.059 (2)
H153	0.7516	0.1454	0.6657	0.070*
C154	0.7999 (3)	0.1785 (5)	0.7156 (3)	0.0443 (16)
C155	0.8309 (3)	0.1410 (5)	0.7470 (3)	0.055 (2)
H155	0.8492	0.1771	0.7673	0.066*
C156	0.8352 (3)	0.0521 (6)	0.7489 (3)	0.059 (2)
H156	0.8568	0.0278	0.7707	0.071*
N161	0.8799 (2)	0.5480 (4)	0.8591 (3)	0.0563 (19)
C162	0.8608 (4)	0.5892 (6)	0.8216 (4)	0.086 (4)
H162	0.8632	0.6512	0.8198	0.104*
C163	0.8374 (3)	0.5450 (6)	0.7850 (4)	0.068 (3)
H163	0.8241	0.5762	0.7586	0.082*
C164	0.8338 (2)	0.4556 (5)	0.7875 (3)	0.0414 (15)
C165	0.8527 (2)	0.4137 (5)	0.8268 (3)	0.0455 (17)
H165	0.8502	0.3519	0.8297	0.055*
C166	0.8753 (3)	0.4616 (5)	0.8622 (3)	0.0481 (18)
H166	0.8879	0.4320	0.8894	0.058*
C171	0.7637 (2)	0.3974 (5)	0.6839 (3)	0.0412 (15)
N172	0.76774 (19)	0.3095 (4)	0.6803 (2)	0.0414 (13)
C173	0.7951 (2)	0.2754 (4)	0.7146 (3)	0.0401 (15)
N174	0.8186 (2)	0.3178 (4)	0.7477 (2)	0.0421 (13)
C175	0.8105 (2)	0.4052 (4)	0.7489 (3)	0.0384 (14)
N176	0.7830 (2)	0.4471 (4)	0.7185 (2)	0.0412 (13)
C201	0.8210 (3)	0.5258 (7)	0.5750 (4)	0.067 (2)
C202	0.8086 (4)	0.6077 (7)	0.5607 (4)	0.071 (3)
H202	0.8079	0.6540	0.5825	0.085*
C203	0.7974 (4)	0.6213 (7)	0.5144 (4)	0.072 (3)
H203	0.7885	0.6782	0.5040	0.086*
C204	0.7984 (3)	0.5558 (7)	0.4819 (4)	0.063 (2)
C205	0.8121 (4)	0.4724 (8)	0.4975 (4)	0.073 (3)
H205	0.8138	0.4263	0.4758	0.088*
C206	0.8228 (4)	0.4580 (9)	0.5438 (4)	0.080 (3)
H206	0.8316	0.4014	0.5548	0.096*
N207	0.8326 (3)	0.5073 (6)	0.6244 (4)	0.071 (2)
O208	0.8379 (3)	0.5692 (6)	0.6517 (3)	0.088 (2)
O209	0.8371 (3)	0.4305 (5)	0.6376 (3)	0.079 (2)
C210	0.7857 (3)	0.5707 (9)	0.4320 (4)	0.079 (3)
H210	0.7770	0.6280	0.4222	0.094*
O211	0.7857 (3)	0.5146 (8)	0.4023 (3)	0.092 (3)
C301	0.9423 (8)	0.3462 (17)	0.7743 (8)	0.144 (9)	0.704 (9)
C302	0.9520 (6)	0.4316 (16)	0.7824 (8)	0.121 (9)	0.704 (9)
H302	0.9628	0.4532	0.8125	0.146*	0.704 (9)
C305	0.9451 (7)	0.4845 (18)	0.7441 (7)	0.142 (14)	0.704 (9)
H305	0.9470	0.5462	0.7485	0.171*	0.704 (9)
C304	0.9354 (6)	0.4531 (18)	0.6999 (7)	0.143 (12)	0.704 (9)
C303	0.9276 (11)	0.3620 (19)	0.6927 (9)	0.152 (14)	0.704 (9)
H303	0.9220	0.3372	0.6624	0.182*	0.704 (9)
C306	0.9285 (10)	0.3129 (19)	0.7315 (8)	0.148 (11)	0.704 (9)
H306	0.9193	0.2537	0.7289	0.177*	0.704 (9)
N307	0.9466 (10)	0.2872 (19)	0.8148 (8)	0.187 (13)	0.704 (9)
O308	0.9643 (8)	0.325 (2)	0.8496 (8)	0.237 (17)	0.704 (9)
O309	0.9317 (12)	0.212 (2)	0.8153 (10)	0.253 (19)	0.704 (9)
C310	0.9320 (9)	0.507 (2)	0.6586 (8)	0.162 (11)	0.704 (9)
H310	0.9370	0.5675	0.6637	0.195*	0.704 (9)
O311	0.9237 (6)	0.485 (2)	0.6188 (7)	0.174 (11)	0.704 (9)
Zn2A	0.4200 (1)	−0.1221 (3)	0.40637 (15)	0.0481 (7)	0.817 (13)
I21A	0.38027 (8)	−0.22876 (10)	0.4500 (1)	0.0634 (5)	0.817 (13)
I12A	0.3530 (4)	0.3361 (4)	0.80835 (15)	0.0843 (15)	0.65 (3)
I11A	0.2646 (3)	0.2764 (5)	0.6885 (3)	0.0651 (12)	0.65 (3)
I22A	0.4752 (1)	−0.16386 (17)	0.35689 (5)	0.0686 (6)	0.817 (13)
I31A	0.63232 (7)	0.75208 (18)	0.56558 (7)	0.0562 (7)	0.72 (2)
I32A	0.67681 (12)	0.5987 (2)	0.45282 (13)	0.0667 (7)	0.72 (2)
I11B	0.2563 (5)	0.2768 (8)	0.6799 (5)	0.0617 (17)	0.35 (3)
I12B	0.3652 (2)	0.3442 (4)	0.8103 (3)	0.0629 (12)	0.35 (3)
I21B	0.3970 (8)	−0.2240 (4)	0.4372 (5)	0.082 (4)	0.183 (13)
Zn2B	0.4314 (8)	−0.1042 (10)	0.3990 (7)	0.057 (4)	0.183 (13)
I22B	0.4916 (7)	−0.1374 (12)	0.3538 (3)	0.090 (4)	0.183 (13)
I31B	0.6294 (2)	0.7430 (5)	0.5626 (3)	0.120 (5)	0.28 (2)
I32B	0.6796 (3)	0.5788 (16)	0.4506 (4)	0.101 (3)	0.28 (2)
C401	0.5095 (11)	0.5038 (19)	0.7557 (19)	0.182 (15)	0.5
C402	0.4772 (14)	0.485 (2)	0.779 (2)	0.174 (16)	0.5
H402	0.4629	0.5296	0.7932	0.209*	0.5
C403	0.4666 (17)	0.399 (2)	0.780 (2)	0.168 (16)	0.5
H403	0.4474	0.3816	0.7999	0.201*	0.5
C404	0.4821 (17)	0.336 (2)	0.754 (2)	0.190 (16)	0.5
C405	0.5162 (19)	0.357 (2)	0.731 (2)	0.177 (16)	0.5
H405	0.5296	0.3138	0.7152	0.213*	0.5
C406	0.5290 (13)	0.442 (2)	0.7328 (18)	0.158 (15)	0.5
H406	0.5518	0.4579	0.7177	0.190*	0.5
N407	0.5276 (11)	0.592 (2)	0.760 (2)	0.226 (17)	0.5
O408	0.5070 (14)	0.643 (3)	0.781 (2)	0.30 (3)	0.5
O409	0.5634 (10)	0.603 (2)	0.7519 (15)	0.25 (2)	0.5
C410	0.4636 (18)	0.249 (3)	0.7472 (19)	0.25 (2)	0.5
H410	0.4414	0.2440	0.7222	0.296*	0.5
O411	0.473 (2)	0.182 (3)	0.769 (3)	0.40 (4)	0.5
C90A	0.7236 (16)	0.273 (3)	0.4553 (11)	0.14 (2)	0.296 (9)
H90A	0.7115	0.3164	0.4319	0.166*	0.296 (9)
H90B	0.7133	0.2138	0.4449	0.166*	0.296 (9)
C91A	0.7116 (15)	0.294 (4)	0.5029 (18)	0.20 (2)	0.296 (9)
H91A	0.6810	0.2960	0.5006	0.242*	0.296 (9)
H91B	0.7226	0.3526	0.5131	0.242*	0.296 (9)
C92A	0.7290 (17)	0.225 (5)	0.5390 (18)	0.23 (3)	0.296 (9)
H92A	0.7195	0.2368	0.5692	0.270*	0.296 (9)
H92B	0.7190	0.1657	0.5284	0.270*	0.296 (9)
C90B	0.7901 (13)	0.210 (2)	0.5356 (14)	0.30 (2)	0.704 (9)
H90C	0.7752	0.2663	0.5300	0.357*	0.704 (9)
H90D	0.7753	0.1635	0.5159	0.357*	0.704 (9)
C91B	0.8367 (14)	0.217 (4)	0.5289 (14)	0.37 (2)	0.704 (9)
H91C	0.8463	0.1594	0.5192	0.446*	0.704 (9)
H91D	0.8392	0.2597	0.5038	0.446*	0.704 (9)
C92B	0.8650 (17)	0.247 (4)	0.574 (2)	0.41 (3)	0.704 (9)
H92C	0.8509	0.2931	0.5897	0.491*	0.704 (9)
H92D	0.8911	0.2718	0.5658	0.491*	0.704 (9)
C93B	0.8752 (16)	0.167 (4)	0.6075 (18)	0.36 (2)	0.704 (9)
H93C	0.8979	0.1304	0.5985	0.429*	0.704 (9)
H93D	0.8824	0.1859	0.6403	0.429*	0.704 (9)
C94B	0.833 (2)	0.121 (3)	0.5988 (18)	0.36 (2)	0.704 (9)
H94C	0.8296	0.0867	0.6269	0.438*	0.704 (9)
H94D	0.8335	0.0787	0.5728	0.438*	0.704 (9)
C95B	0.7970 (15)	0.185 (4)	0.5871 (14)	0.34 (2)	0.704 (9)
H95C	0.7715	0.1574	0.5952	0.409*	0.704 (9)
H95D	0.8026	0.2384	0.6062	0.409*	0.704 (9)
C90C	0.936 (2)	0.170 (4)	0.623 (2)	0.16 (2)	0.296 (9)
H90E	0.9232	0.1186	0.6061	0.186*	0.296 (9)
H90F	0.9250	0.1744	0.6534	0.186*	0.296 (9)
C91C	0.984 (2)	0.162 (4)	0.631 (3)	0.18 (2)	0.296 (9)
H91E	0.9919	0.1091	0.6501	0.219*	0.296 (9)
H91F	0.9940	0.1567	0.6012	0.219*	0.296 (9)
C92C	1.002 (2)	0.244 (6)	0.657 (3)	0.22 (3)	0.296 (9)
H92E	1.0327	0.2393	0.6614	0.260*	0.296 (9)
H92F	0.9936	0.2451	0.6886	0.260*	0.296 (9)
C93C	0.989 (3)	0.330 (5)	0.632 (3)	0.23 (3)	0.296 (9)
H93E	1.0007	0.3331	0.6027	0.279*	0.296 (9)
H93F	1.0001	0.3801	0.6520	0.279*	0.296 (9)
C94C	0.941 (3)	0.337 (4)	0.622 (3)	0.21 (2)	0.296 (9)
H94E	0.9294	0.3399	0.6515	0.254*	0.296 (9)
H94F	0.9329	0.3897	0.6034	0.254*	0.296 (9)
C95C	0.926 (2)	0.254 (5)	0.595 (2)	0.17 (2)	0.296 (9)
H95E	0.8952	0.2580	0.5855	0.209*	0.296 (9)
H95F	0.9386	0.2504	0.5660	0.209*	0.296 (9)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Zn1	0.0741 (7)	0.0266 (5)	0.0715 (7)	0.0106 (5)	0.0220 (6)	0.0017 (5)
Zn3	0.0443 (5)	0.0396 (5)	0.0546 (6)	0.0006 (4)	−0.0160 (4)	0.0057 (4)
N101	0.059 (4)	0.040 (4)	0.065 (4)	0.007 (3)	0.014 (3)	−0.004 (3)
C102	0.080 (7)	0.038 (4)	0.093 (7)	0.007 (4)	0.030 (6)	0.002 (4)
C103	0.076 (6)	0.033 (4)	0.086 (7)	0.011 (4)	0.018 (5)	−0.007 (4)
C104	0.043 (4)	0.040 (4)	0.062 (5)	0.007 (3)	−0.002 (3)	0.001 (3)
C105	0.050 (4)	0.049 (5)	0.068 (5)	−0.007 (4)	0.002 (4)	−0.008 (4)
C106	0.058 (5)	0.045 (4)	0.071 (5)	−0.006 (4)	0.007 (4)	−0.014 (4)
N111	0.055 (4)	0.039 (3)	0.058 (4)	0.007 (3)	−0.018 (3)	−0.002 (3)
C112	0.048 (4)	0.047 (4)	0.063 (5)	0.003 (3)	−0.006 (4)	−0.006 (4)
C113	0.048 (4)	0.045 (4)	0.057 (4)	0.004 (3)	−0.005 (3)	−0.003 (3)
C114	0.040 (3)	0.046 (4)	0.046 (4)	0.010 (3)	−0.018 (3)	−0.002 (3)
C115	0.043 (4)	0.046 (4)	0.056 (4)	0.007 (3)	−0.014 (3)	−0.006 (3)
C116	0.058 (5)	0.050 (5)	0.053 (4)	0.015 (4)	−0.013 (4)	−0.015 (4)
N121	0.041 (3)	0.053 (4)	0.057 (4)	−0.003 (3)	−0.014 (3)	−0.010 (3)
C122	0.058 (4)	0.037 (4)	0.045 (4)	0.002 (3)	−0.005 (3)	0.004 (3)
C123	0.065 (5)	0.034 (4)	0.049 (4)	−0.004 (3)	−0.013 (4)	0.001 (3)
C124	0.039 (4)	0.044 (4)	0.055 (4)	−0.003 (3)	−0.012 (3)	−0.004 (3)
C125	0.057 (5)	0.103 (9)	0.081 (7)	−0.034 (6)	0.021 (5)	−0.041 (7)
C126	0.060 (6)	0.103 (9)	0.082 (7)	−0.029 (6)	0.006 (5)	−0.047 (7)
C131	0.037 (3)	0.045 (4)	0.051 (4)	0.006 (3)	−0.009 (3)	−0.002 (3)
N132	0.036 (3)	0.042 (3)	0.055 (4)	0.005 (3)	−0.010 (3)	−0.004 (3)
C133	0.033 (3)	0.045 (4)	0.047 (4)	0.008 (3)	−0.014 (3)	0.000 (3)
N134	0.034 (3)	0.053 (4)	0.051 (3)	0.001 (3)	−0.011 (3)	−0.004 (3)
C135	0.038 (3)	0.042 (4)	0.050 (4)	0.006 (3)	−0.012 (3)	0.000 (3)
N136	0.039 (3)	0.039 (3)	0.056 (4)	0.006 (3)	−0.007 (3)	−0.004 (3)
N141	0.043 (3)	0.034 (3)	0.051 (3)	−0.003 (2)	−0.014 (3)	0.003 (3)
C142	0.056 (4)	0.020 (3)	0.071 (5)	0.000 (3)	−0.017 (4)	−0.002 (3)
C143	0.052 (4)	0.030 (3)	0.056 (4)	−0.003 (3)	−0.022 (3)	−0.002 (3)
C144	0.042 (3)	0.026 (3)	0.051 (4)	−0.002 (3)	−0.010 (3)	0.001 (3)
C145	0.064 (5)	0.034 (4)	0.051 (4)	−0.001 (3)	−0.017 (4)	−0.004 (3)
C146	0.070 (5)	0.031 (4)	0.053 (4)	−0.001 (3)	−0.021 (4)	0.000 (3)
N151	0.063 (4)	0.023 (3)	0.061 (4)	0.005 (3)	0.001 (3)	0.002 (3)
C152	0.063 (5)	0.031 (4)	0.072 (5)	0.006 (4)	−0.015 (4)	0.000 (4)
C153	0.065 (5)	0.025 (4)	0.077 (6)	0.004 (3)	−0.022 (4)	−0.001 (3)
C154	0.052 (4)	0.027 (3)	0.051 (4)	0.005 (3)	−0.006 (3)	0.004 (3)
C155	0.074 (5)	0.029 (4)	0.054 (4)	0.006 (4)	−0.017 (4)	−0.001 (3)
C156	0.080 (6)	0.031 (4)	0.058 (5)	0.016 (4)	−0.016 (4)	0.000 (3)
N161	0.066 (4)	0.029 (3)	0.062 (4)	−0.012 (3)	−0.030 (3)	0.009 (3)
C162	0.112 (9)	0.025 (4)	0.098 (7)	−0.016 (5)	−0.066 (7)	0.019 (4)
C163	0.083 (6)	0.033 (4)	0.072 (6)	−0.006 (4)	−0.042 (5)	0.011 (4)
C164	0.043 (3)	0.026 (3)	0.049 (4)	−0.004 (3)	−0.013 (3)	−0.001 (3)
C165	0.051 (4)	0.028 (3)	0.051 (4)	−0.009 (3)	−0.014 (3)	0.004 (3)
C166	0.056 (4)	0.030 (3)	0.051 (4)	−0.009 (3)	−0.018 (3)	0.006 (3)
C171	0.041 (3)	0.030 (3)	0.048 (4)	−0.002 (3)	−0.008 (3)	0.001 (3)
N172	0.043 (3)	0.030 (3)	0.046 (3)	0.001 (2)	−0.007 (2)	0.002 (2)
C173	0.045 (4)	0.021 (3)	0.052 (4)	0.001 (3)	−0.004 (3)	0.000 (3)
N174	0.045 (3)	0.027 (3)	0.049 (3)	0.004 (2)	−0.008 (3)	0.005 (2)
C175	0.042 (3)	0.025 (3)	0.045 (3)	−0.006 (3)	−0.006 (3)	0.004 (3)
N176	0.046 (3)	0.025 (3)	0.048 (3)	−0.004 (2)	−0.011 (3)	0.000 (2)
C201	0.055 (5)	0.071 (7)	0.074 (6)	−0.013 (5)	0.009 (4)	0.011 (5)
C202	0.068 (6)	0.056 (6)	0.085 (7)	−0.003 (5)	0.000 (5)	0.000 (5)
C203	0.077 (6)	0.046 (5)	0.089 (7)	0.000 (5)	−0.004 (6)	0.009 (5)
C204	0.051 (5)	0.060 (6)	0.078 (6)	−0.007 (4)	0.007 (4)	−0.002 (5)
C205	0.068 (6)	0.071 (7)	0.081 (7)	−0.005 (5)	0.011 (5)	−0.013 (6)
C206	0.075 (7)	0.084 (8)	0.082 (7)	−0.007 (6)	0.011 (6)	0.001 (6)
N207	0.065 (5)	0.056 (5)	0.092 (6)	−0.008 (4)	0.015 (4)	0.003 (5)
O208	0.115 (7)	0.067 (5)	0.076 (5)	−0.018 (5)	−0.001 (5)	0.001 (4)
O209	0.080 (5)	0.061 (5)	0.097 (6)	0.002 (4)	0.020 (4)	0.023 (4)
C210	0.056 (6)	0.086 (8)	0.091 (8)	−0.016 (5)	0.002 (5)	0.007 (7)
O211	0.078 (5)	0.123 (8)	0.072 (5)	−0.009 (5)	0.001 (4)	−0.022 (5)
C301	0.078 (12)	0.21 (3)	0.137 (17)	0.004 (15)	−0.005 (13)	−0.053 (18)
C302	0.050 (9)	0.16 (2)	0.16 (2)	−0.011 (12)	0.028 (12)	−0.019 (19)
C305	0.072 (12)	0.26 (4)	0.089 (14)	−0.013 (18)	−0.002 (11)	−0.05 (2)
C304	0.053 (10)	0.23 (3)	0.141 (14)	−0.030 (15)	0.001 (10)	0.022 (17)
C303	0.13 (2)	0.18 (4)	0.13 (2)	−0.05 (2)	−0.024 (19)	0.01 (2)
C306	0.120 (19)	0.19 (3)	0.123 (19)	0.02 (2)	−0.009 (16)	−0.03 (2)
N307	0.117 (19)	0.29 (4)	0.14 (2)	0.03 (2)	−0.007 (17)	−0.04 (2)
O308	0.119 (16)	0.43 (5)	0.150 (19)	0.04 (2)	−0.034 (14)	−0.14 (3)
O309	0.18 (3)	0.41 (6)	0.16 (2)	−0.02 (4)	0.03 (2)	−0.06 (3)
C310	0.085 (15)	0.25 (3)	0.144 (13)	−0.040 (16)	−0.007 (11)	0.033 (17)
O311	0.086 (10)	0.29 (3)	0.137 (12)	−0.074 (15)	−0.001 (9)	0.028 (15)
Zn2A	0.0521 (13)	0.0255 (14)	0.0582 (13)	0.0031 (8)	−0.0208 (9)	−0.0005 (9)
I21A	0.0723 (9)	0.0291 (4)	0.0826 (8)	−0.0021 (4)	−0.0100 (7)	0.0069 (4)
I12A	0.121 (4)	0.0656 (17)	0.0689 (12)	0.0539 (18)	0.0239 (15)	0.0222 (10)
I11A	0.061 (2)	0.0354 (9)	0.104 (3)	−0.0112 (11)	0.0271 (19)	−0.0191 (14)
I22A	0.0603 (10)	0.0628 (8)	0.0746 (6)	0.0210 (7)	−0.0180 (5)	−0.0106 (5)
I31A	0.0573 (9)	0.0353 (7)	0.0673 (11)	0.0115 (5)	−0.0203 (8)	−0.0077 (5)
I32A	0.0605 (13)	0.0783 (16)	0.0566 (8)	0.0029 (6)	−0.0068 (8)	0.0092 (6)
I11B	0.065 (4)	0.0284 (14)	0.093 (3)	−0.006 (2)	0.015 (3)	−0.0079 (17)
I12B	0.069 (2)	0.0294 (18)	0.087 (2)	0.009 (2)	−0.0029 (18)	0.0124 (10)
I21B	0.110 (9)	0.038 (2)	0.085 (4)	−0.002 (3)	−0.028 (5)	0.023 (2)
Zn2B	0.078 (10)	0.019 (5)	0.063 (6)	0.011 (5)	−0.028 (7)	0.005 (4)
I22B	0.081 (7)	0.086 (6)	0.092 (3)	0.030 (6)	−0.024 (4)	−0.018 (3)
I31B	0.125 (6)	0.0268 (19)	0.171 (9)	0.0033 (18)	−0.107 (7)	0.003 (2)
I32B	0.048 (2)	0.192 (9)	0.062 (3)	0.009 (5)	0.0101 (19)	0.038 (5)
C401	0.13 (3)	0.11 (2)	0.28 (4)	0.007 (19)	−0.07 (3)	0.00 (3)
C402	0.11 (2)	0.14 (3)	0.25 (4)	−0.01 (2)	−0.03 (3)	0.03 (3)
C403	0.15 (3)	0.13 (3)	0.21 (3)	−0.02 (3)	−0.03 (3)	0.06 (3)
C404	0.20 (3)	0.15 (3)	0.19 (3)	−0.03 (3)	−0.07 (3)	0.09 (3)
C405	0.18 (3)	0.12 (3)	0.21 (4)	−0.02 (3)	−0.05 (3)	0.02 (3)
C406	0.13 (3)	0.10 (3)	0.22 (3)	−0.01 (2)	−0.07 (2)	0.01 (2)
N407	0.15 (3)	0.11 (2)	0.38 (4)	0.02 (2)	−0.08 (3)	−0.02 (3)
O408	0.22 (4)	0.16 (3)	0.49 (7)	0.05 (3)	−0.09 (5)	−0.13 (4)
O409	0.13 (3)	0.11 (3)	0.48 (6)	−0.01 (2)	−0.05 (4)	−0.02 (4)
C410	0.24 (4)	0.24 (4)	0.23 (4)	−0.03 (4)	−0.06 (4)	0.15 (3)
O411	0.38 (7)	0.37 (7)	0.39 (7)	0.02 (6)	−0.10 (6)	0.18 (6)
C90A	0.24 (5)	0.05 (2)	0.16 (4)	−0.04 (3)	0.15 (4)	−0.06 (2)
C91A	0.30 (5)	0.10 (3)	0.21 (4)	−0.06 (4)	0.05 (4)	−0.02 (3)
C92A	0.32 (6)	0.12 (4)	0.23 (5)	−0.05 (5)	0.02 (5)	−0.04 (4)
C90B	0.49 (4)	0.15 (2)	0.33 (3)	−0.18 (3)	0.33 (3)	−0.17 (2)
C91B	0.54 (5)	0.25 (3)	0.37 (4)	−0.11 (3)	0.21 (4)	−0.20 (3)
C92B	0.57 (5)	0.30 (4)	0.39 (4)	−0.06 (4)	0.19 (4)	−0.17 (3)
C93B	0.56 (5)	0.22 (4)	0.34 (4)	−0.09 (4)	0.23 (4)	−0.15 (3)
C94B	0.55 (5)	0.24 (4)	0.35 (4)	−0.07 (3)	0.26 (4)	−0.15 (3)
C95B	0.54 (5)	0.20 (3)	0.35 (4)	−0.11 (3)	0.27 (4)	−0.15 (3)
C90C	0.19 (4)	0.15 (4)	0.13 (3)	0.01 (3)	0.03 (3)	−0.08 (3)
C91C	0.23 (4)	0.18 (4)	0.14 (3)	0.01 (4)	0.02 (4)	−0.06 (3)
C92C	0.24 (4)	0.21 (4)	0.19 (4)	0.01 (4)	0.02 (4)	−0.02 (4)
C93C	0.24 (4)	0.25 (4)	0.22 (4)	0.00 (4)	0.04 (4)	−0.02 (4)
C94C	0.21 (4)	0.24 (4)	0.20 (4)	0.00 (4)	0.05 (4)	−0.05 (4)
C95C	0.19 (4)	0.20 (4)	0.14 (3)	−0.01 (4)	0.04 (3)	−0.08 (3)

Geometric parameters (Å, º)

Zn1—N151^i	2.054 (6)	C202—C203	1.358 (16)
Zn1—N101	2.064 (8)	C202—H202	0.9500
Zn1—I11A	2.453 (8)	C203—C204	1.376 (15)
Zn1—I12A	2.487 (6)	C203—H203	0.9500
Zn1—I12B	2.648 (7)	C204—C205	1.401 (16)
Zn1—I11B	2.731 (15)	C204—C210	1.465 (16)
Zn3—N141	2.064 (6)	C205—C206	1.360 (17)
Zn3—N121	2.077 (7)	C205—H205	0.9500
Zn3—I31B	2.454 (9)	C206—H206	0.9500
Zn3—I32A	2.495 (4)	N207—O208	1.229 (12)
Zn3—I31A	2.585 (3)	N207—O209	1.233 (12)
Zn3—I32B	2.628 (13)	C210—O211	1.214 (15)
N101—C106	1.327 (12)	C210—H210	0.9500
N101—C102	1.345 (12)	C301—C302	1.35 (2)
C102—C103	1.384 (15)	C301—C306	1.36 (2)
C102—H102	0.9500	C301—N307	1.47 (2)
C103—C104	1.379 (14)	C302—C305	1.37 (2)
C103—H103	0.9500	C302—H302	0.9500
C104—C105	1.381 (13)	C305—C304	1.36 (2)
C104—C131	1.477 (12)	C305—H305	0.9500
C105—C106	1.375 (14)	C304—C303	1.42 (2)
C105—H105	0.9500	C304—C310	1.44 (2)
C106—H106	0.9500	C303—C306	1.35 (2)
N111—C112	1.322 (13)	C303—H303	0.9500
N111—C116	1.350 (14)	C306—H306	0.9500
N111—Zn2B	1.969 (19)	N307—O308	1.23 (2)
N111—Zn2A	2.093 (8)	N307—O309	1.25 (2)
C112—C113	1.373 (12)	C310—O311	1.19 (2)
C112—H112	0.9500	C310—H310	0.9500
C113—C114	1.378 (13)	Zn2A—N161^iv	2.084 (7)
C113—H113	0.9500	Zn2A—I21A	2.531 (3)
C114—C115	1.372 (13)	Zn2A—I22A	2.542 (4)
C114—C133	1.512 (11)	I21B—Zn2B	2.487 (14)
C115—C116	1.395 (12)	Zn2B—N161^iv	2.079 (19)
C115—H115	0.9500	Zn2B—I22B	2.56 (2)
C116—H116	0.9500	C401—C402	1.36 (2)
N121—C126	1.298 (14)	C401—C406	1.37 (2)
N121—C122	1.347 (11)	C401—N407	1.47 (2)
C122—C123	1.394 (12)	C402—C403	1.37 (2)
C122—H122	0.9500	C402—H402	0.9500
C123—C124	1.365 (13)	C403—C404	1.36 (2)
C123—H123	0.9500	C403—H403	0.9500
C124—C125	1.388 (13)	C404—C405	1.41 (2)
C124—C135	1.469 (12)	C404—C410	1.45 (2)
C125—C126	1.386 (16)	C405—C406	1.35 (2)
C125—H125	0.9500	C405—H405	0.9500
C126—H126	0.9500	C406—H406	0.9500
C131—N132	1.323 (11)	N407—O408	1.23 (2)
C131—N136	1.334 (11)	N407—O409	1.24 (2)
N132—C133	1.332 (11)	C410—O411	1.20 (2)
C133—N134	1.330 (11)	C410—H410	0.9500
N134—C135	1.347 (11)	C90A—C91A	1.53 (2)
C135—N136	1.335 (11)	C90A—C92A^v	1.53 (2)
N141—C146	1.340 (11)	C90A—H90A	0.9900
N141—C142	1.343 (10)	C90A—H90B	0.9900
C142—C143	1.372 (11)	C91A—C92A	1.54 (2)
C142—H142	0.9500	C91A—H91A	0.9900
C143—C144	1.368 (10)	C91A—H91B	0.9900
C143—H143	0.9500	C92A—C90A^v	1.53 (2)
C144—C145	1.390 (10)	C92A—H92A	0.9900
C144—C171	1.480 (10)	C92A—H92B	0.9900
C145—C146	1.384 (11)	C90B—C95B	1.526 (19)
C145—H145	0.9500	C90B—C91B	1.56 (2)
C146—H146	0.9500	C90B—H90C	0.9900
N151—C152	1.334 (11)	C90B—H90D	0.9900
N151—C156	1.335 (12)	C91B—C92B	1.55 (2)
N151—Zn1^ii	2.054 (6)	C91B—H91C	0.9900
C152—C153	1.389 (11)	C91B—H91D	0.9900
C152—H152	0.9500	C92B—C93B	1.56 (2)
C153—C154	1.388 (12)	C92B—H92C	0.9900
C153—H153	0.9500	C92B—H92D	0.9900
C154—C155	1.381 (11)	C93B—C94B	1.52 (2)
C154—C173	1.486 (9)	C93B—H93C	0.9900
C155—C156	1.362 (11)	C93B—H93D	0.9900
C155—H155	0.9500	C94B—C95B	1.537 (19)
C156—H156	0.9500	C94B—H94C	0.9900
N161—C162	1.329 (11)	C94B—H94D	0.9900
N161—C166	1.331 (10)	C95B—H95C	0.9900
N161—Zn2B^iii	2.079 (19)	C95B—H95D	0.9900
N161—Zn2A^iii	2.084 (7)	C90C—C95C	1.53 (2)
C162—C163	1.389 (13)	C90C—C91C	1.54 (2)
C162—H162	0.9500	C90C—H90E	0.9900
C163—C164	1.370 (11)	C90C—H90F	0.9900
C163—H163	0.9500	C91C—C92C	1.53 (2)
C164—C165	1.373 (10)	C91C—H91E	0.9900
C164—C175	1.475 (9)	C91C—H91F	0.9900
C165—C166	1.380 (10)	C92C—C93C	1.53 (2)
C165—H165	0.9500	C92C—H92E	0.9900
C166—H166	0.9500	C92C—H92F	0.9900
C171—N176	1.339 (9)	C93C—C94C	1.54 (2)
C171—N172	1.352 (10)	C93C—H93E	0.9900
N172—C173	1.340 (9)	C93C—H93F	0.9900
C173—N174	1.309 (10)	C94C—C95C	1.54 (2)
N174—C175	1.360 (9)	C94C—H94E	0.9900
C175—N176	1.327 (9)	C94C—H94F	0.9900
C201—C202	1.358 (15)	C95C—H95E	0.9900
C201—C206	1.381 (17)	C95C—H95F	0.9900
C201—N207	1.456 (14)
N151^i—Zn1—N101	102.6 (3)	C204—C203—H203	118.7
N151^i—Zn1—I11A	112.7 (3)	C203—C204—C205	118.3 (10)
N101—Zn1—I11A	103.3 (3)	C203—C204—C210	122.3 (11)
N151^i—Zn1—I12A	106.6 (3)	C205—C204—C210	119.3 (10)
N101—Zn1—I12A	110.2 (3)	C206—C205—C204	119.4 (11)
I11A—Zn1—I12A	120.1 (5)	C206—C205—H205	120.3
N151^i—Zn1—I12B	104.6 (2)	C204—C205—H205	120.3
N101—Zn1—I12B	103.1 (3)	C205—C206—C201	119.9 (13)
N151^i—Zn1—I11B	108.8 (3)	C205—C206—H206	120.1
N101—Zn1—I11B	102.7 (4)	C201—C206—H206	120.1
I12B—Zn1—I11B	131.6 (3)	O208—N207—O209	121.9 (11)
N141—Zn3—N121	97.6 (3)	O208—N207—C201	118.6 (9)
N141—Zn3—I31B	107.3 (3)	O209—N207—C201	119.4 (10)
N121—Zn3—I31B	103.8 (3)	O211—C210—C204	124.3 (13)
N141—Zn3—I32A	109.8 (2)	O211—C210—H210	117.8
N121—Zn3—I32A	112.9 (2)	C204—C210—H210	117.8
N141—Zn3—I31A	105.6 (2)	C302—C301—C306	124 (2)
N121—Zn3—I31A	106.4 (2)	C302—C301—N307	117.2 (19)
I32A—Zn3—I31A	121.62 (10)	C306—C301—N307	119 (2)
N141—Zn3—I32B	105.1 (4)	C301—C302—C305	115 (2)
N121—Zn3—I32B	109.6 (4)	C301—C302—H302	122.6
I31B—Zn3—I32B	129.1 (5)	C305—C302—H302	122.6
C106—N101—C102	118.8 (8)	C304—C305—C302	123 (2)
C106—N101—Zn1	124.2 (6)	C304—C305—H305	118.4
C102—N101—Zn1	117.0 (7)	C302—C305—H305	118.4
N101—C102—C103	121.8 (9)	C305—C304—C303	119.6 (19)
N101—C102—H102	119.1	C305—C304—C310	124 (2)
C103—C102—H102	119.1	C303—C304—C310	116 (2)
C104—C103—C102	119.1 (9)	C306—C303—C304	116 (2)
C104—C103—H103	120.5	C306—C303—H303	122.1
C102—C103—H103	120.5	C304—C303—H303	122.1
C103—C104—C105	118.4 (9)	C303—C306—C301	121 (2)
C103—C104—C131	119.4 (8)	C303—C306—H306	119.3
C105—C104—C131	122.1 (8)	C301—C306—H306	119.3
C106—C105—C104	119.4 (9)	O308—N307—O309	124 (3)
C106—C105—H105	120.3	O308—N307—C301	110 (2)
C104—C105—H105	120.3	O309—N307—C301	125 (2)
N101—C106—C105	122.3 (8)	O311—C310—C304	129 (3)
N101—C106—H106	118.9	O311—C310—H310	115.6
C105—C106—H106	118.9	C304—C310—H310	115.6
C112—N111—C116	118.0 (8)	N161^iv—Zn2A—N111	97.6 (3)
C112—N111—Zn2B	131.8 (10)	N161^iv—Zn2A—I21A	111.1 (3)
C116—N111—Zn2B	108.9 (10)	N111—Zn2A—I21A	110.1 (3)
C112—N111—Zn2A	117.5 (6)	N161^iv—Zn2A—I22A	101.0 (3)
C116—N111—Zn2A	123.5 (6)	N111—Zn2A—I22A	108.0 (3)
N111—C112—C113	123.6 (9)	I21A—Zn2A—I22A	125.31 (16)
N111—C112—H112	118.2	N111—Zn2B—N161^iv	101.8 (8)
C113—C112—H112	118.2	N111—Zn2B—I21B	101.4 (9)
C112—C113—C114	118.7 (9)	N161^iv—Zn2B—I21B	99.9 (8)
C112—C113—H113	120.7	N111—Zn2B—I22B	115.9 (8)
C114—C113—H113	120.7	N161^iv—Zn2B—I22B	114.3 (9)
C115—C114—C113	119.1 (8)	I21B—Zn2B—I22B	120.8 (7)
C115—C114—C133	121.4 (8)	C402—C401—C406	123 (2)
C113—C114—C133	119.4 (8)	C402—C401—N407	118 (2)
C114—C115—C116	118.8 (9)	C406—C401—N407	118 (2)
C114—C115—H115	120.6	C401—C402—C403	115 (2)
C116—C115—H115	120.6	C401—C402—H402	122.3
N111—C116—C115	121.8 (9)	C403—C402—H402	122.3
N111—C116—H116	119.1	C404—C403—C402	124 (3)
C115—C116—H116	119.1	C404—C403—H403	118.2
C126—N121—C122	118.1 (8)	C402—C403—H403	118.2
C126—N121—Zn3	118.6 (6)	C403—C404—C405	118 (2)
C122—N121—Zn3	123.0 (6)	C403—C404—C410	123 (3)
N121—C122—C123	121.3 (8)	C405—C404—C410	119 (3)
N121—C122—H122	119.4	C406—C405—C404	118 (2)
C123—C122—H122	119.4	C406—C405—H405	121.2
C124—C123—C122	120.2 (8)	C404—C405—H405	121.2
C124—C123—H123	119.9	C405—C406—C401	121 (2)
C122—C123—H123	119.9	C405—C406—H406	119.5
C123—C124—C125	117.8 (8)	C401—C406—H406	119.5
C123—C124—C135	122.7 (7)	O408—N407—O409	127 (3)
C125—C124—C135	119.5 (9)	O408—N407—C401	112 (2)
C126—C125—C124	118.4 (10)	O409—N407—C401	119 (2)
C126—C125—H125	120.8	O411—C410—C404	129 (4)
C124—C125—H125	120.8	O411—C410—H410	115.4
N121—C126—C125	124.1 (10)	C404—C410—H410	115.4
N121—C126—H126	117.9	C91A—C90A—C92A^v	106 (3)
C125—C126—H126	117.9	C91A—C90A—H90A	110.4
N132—C131—N136	125.1 (8)	C92A^v—C90A—H90A	110.4
N132—C131—C104	116.1 (8)	C91A—C90A—H90B	110.4
N136—C131—C104	118.8 (7)	C92A^v—C90A—H90B	110.4
C131—N132—C133	114.8 (7)	H90A—C90A—H90B	108.6
N134—C133—N132	126.0 (7)	C90A—C91A—C92A	111 (3)
N134—C133—C114	118.5 (7)	C90A—C91A—H91A	109.5
N132—C133—C114	115.5 (7)	C92A—C91A—H91A	109.5
C133—N134—C135	114.2 (7)	C90A—C91A—H91B	109.5
N136—C135—N134	124.5 (8)	C92A—C91A—H91B	109.5
N136—C135—C124	117.1 (7)	H91A—C91A—H91B	108.1
N134—C135—C124	118.3 (8)	C90A^v—C92A—C91A	109 (3)
C131—N136—C135	115.4 (7)	C90A^v—C92A—H92A	109.9
C146—N141—C142	117.7 (7)	C91A—C92A—H92A	109.9
C146—N141—Zn3	121.5 (5)	C90A^v—C92A—H92B	109.9
C142—N141—Zn3	120.8 (5)	C91A—C92A—H92B	109.9
N141—C142—C143	122.4 (7)	H92A—C92A—H92B	108.3
N141—C142—H142	118.8	C95B—C90B—C91B	98 (2)
C143—C142—H142	118.8	C95B—C90B—H90C	112.2
C144—C143—C142	119.6 (7)	C91B—C90B—H90C	112.2
C144—C143—H143	120.2	C95B—C90B—H90D	112.2
C142—C143—H143	120.2	C91B—C90B—H90D	112.2
C143—C144—C145	119.2 (7)	H90C—C90B—H90D	109.8
C143—C144—C171	120.1 (7)	C92B—C91B—C90B	113 (2)
C145—C144—C171	120.6 (7)	C92B—C91B—H91C	109.1
C146—C145—C144	117.6 (7)	C90B—C91B—H91C	109.1
C146—C145—H145	121.2	C92B—C91B—H91D	109.1
C144—C145—H145	121.2	C90B—C91B—H91D	109.1
N141—C146—C145	123.4 (7)	H91C—C91B—H91D	107.8
N141—C146—H146	118.3	C91B—C92B—C93B	110 (3)
C145—C146—H146	118.3	C91B—C92B—H92C	109.6
C152—N151—C156	117.9 (7)	C93B—C92B—H92C	109.6
C152—N151—Zn1^ii	123.5 (6)	C91B—C92B—H92D	109.6
C156—N151—Zn1^ii	118.5 (6)	C93B—C92B—H92D	109.6
N151—C152—C153	122.5 (8)	H92C—C92B—H92D	108.2
N151—C152—H152	118.8	C94B—C93B—C92B	99 (2)
C153—C152—H152	118.8	C94B—C93B—H93C	112.0
C154—C153—C152	119.0 (8)	C92B—C93B—H93C	112.0
C154—C153—H153	120.5	C94B—C93B—H93D	112.0
C152—C153—H153	120.5	C92B—C93B—H93D	112.0
C155—C154—C153	117.6 (7)	H93C—C93B—H93D	109.7
C155—C154—C173	119.3 (7)	C93B—C94B—C95B	113 (2)
C153—C154—C173	123.0 (7)	C93B—C94B—H94C	109.1
C156—C155—C154	119.9 (8)	C95B—C94B—H94C	109.1
C156—C155—H155	120.0	C93B—C94B—H94D	109.1
C154—C155—H155	120.0	C95B—C94B—H94D	109.1
N151—C156—C155	123.0 (8)	H94C—C94B—H94D	107.8
N151—C156—H156	118.5	C90B—C95B—C94B	112 (2)
C155—C156—H156	118.5	C90B—C95B—H95C	109.2
C162—N161—C166	118.6 (7)	C94B—C95B—H95C	109.2
C162—N161—Zn2B^iii	120.3 (8)	C90B—C95B—H95D	109.2
C166—N161—Zn2B^iii	117.4 (7)	C94B—C95B—H95D	109.2
C162—N161—Zn2A^iii	117.2 (6)	H95C—C95B—H95D	107.9
C166—N161—Zn2A^iii	124.0 (5)	C95C—C90C—C91C	106 (3)
N161—C162—C163	122.4 (8)	C95C—C90C—H90E	110.4
N161—C162—H162	118.8	C91C—C90C—H90E	110.4
C163—C162—H162	118.8	C95C—C90C—H90F	110.4
C164—C163—C162	118.9 (8)	C91C—C90C—H90F	110.4
C164—C163—H163	120.5	H90E—C90C—H90F	108.6
C162—C163—H163	120.5	C92C—C91C—C90C	109 (3)
C163—C164—C165	118.4 (7)	C92C—C91C—H91E	109.9
C163—C164—C175	121.1 (7)	C90C—C91C—H91E	109.9
C165—C164—C175	120.5 (6)	C92C—C91C—H91F	109.9
C164—C165—C166	119.8 (7)	C90C—C91C—H91F	109.9
C164—C165—H165	120.1	H91E—C91C—H91F	108.3
C166—C165—H165	120.1	C91C—C92C—C93C	114 (3)
N161—C166—C165	121.8 (7)	C91C—C92C—H92E	108.8
N161—C166—H166	119.1	C93C—C92C—H92E	108.8
C165—C166—H166	119.1	C91C—C92C—H92F	108.8
N176—C171—N172	125.3 (7)	C93C—C92C—H92F	108.8
N176—C171—C144	115.6 (6)	H92E—C92C—H92F	107.7
N172—C171—C144	119.1 (6)	C92C—C93C—C94C	110 (3)
C173—N172—C171	112.9 (6)	C92C—C93C—H93E	109.6
N174—C173—N172	127.4 (6)	C94C—C93C—H93E	109.6
N174—C173—C154	115.3 (6)	C92C—C93C—H93F	109.6
N172—C173—C154	117.2 (6)	C94C—C93C—H93F	109.6
C173—N174—C175	114.1 (6)	H93E—C93C—H93F	108.1
N176—C175—N174	124.7 (6)	C95C—C94C—C93C	107 (3)
N176—C175—C164	118.5 (6)	C95C—C94C—H94E	110.3
N174—C175—C164	116.8 (6)	C93C—C94C—H94E	110.3
C175—N176—C171	115.1 (6)	C95C—C94C—H94F	110.3
C202—C201—C206	121.9 (11)	C93C—C94C—H94F	110.3
C202—C201—N207	120.1 (11)	H94E—C94C—H94F	108.5
C206—C201—N207	118.0 (11)	C90C—C95C—C94C	112 (3)
C203—C202—C201	117.9 (11)	C90C—C95C—H95E	109.2
C203—C202—H202	121.1	C94C—C95C—H95E	109.2
C201—C202—H202	121.1	C90C—C95C—H95F	109.2
C202—C203—C204	122.7 (10)	C94C—C95C—H95F	109.2
C202—C203—H203	118.7	H95E—C95C—H95F	107.9
C106—N101—C102—C103	−4.2 (17)	C164—C165—C166—N161	−1.0 (15)
Zn1—N101—C102—C103	174.9 (9)	C143—C144—C171—N176	−0.7 (12)
N101—C102—C103—C104	0.9 (18)	C145—C144—C171—N176	178.4 (8)
C102—C103—C104—C105	2.9 (16)	C143—C144—C171—N172	179.9 (8)
C102—C103—C104—C131	−175.7 (9)	C145—C144—C171—N172	−0.9 (12)
C103—C104—C105—C106	−3.3 (14)	N176—C171—N172—C173	−2.8 (12)
C131—C104—C105—C106	175.2 (8)	C144—C171—N172—C173	176.5 (7)
C102—N101—C106—C105	3.8 (16)	C171—N172—C173—N174	−4.2 (12)
Zn1—N101—C106—C105	−175.2 (7)	C171—N172—C173—C154	176.3 (7)
C104—C105—C106—N101	−0.1 (15)	C155—C154—C173—N174	−6.7 (12)
C116—N111—C112—C113	2.8 (12)	C153—C154—C173—N174	171.0 (9)
Zn2B—N111—C112—C113	−162.6 (9)	C155—C154—C173—N172	172.9 (8)
Zn2A—N111—C112—C113	−166.5 (7)	C153—C154—C173—N172	−9.4 (13)
N111—C112—C113—C114	−0.6 (13)	N172—C173—N174—C175	7.0 (12)
C112—C113—C114—C115	−2.1 (11)	C154—C173—N174—C175	−173.4 (7)
C112—C113—C114—C133	176.5 (7)	C173—N174—C175—N176	−3.4 (11)
C113—C114—C115—C116	2.5 (11)	C173—N174—C175—C164	175.6 (7)
C133—C114—C115—C116	−176.1 (7)	C163—C164—C175—N176	−20.3 (13)
C112—N111—C116—C115	−2.4 (12)	C165—C164—C175—N176	160.3 (8)
Zn2B—N111—C116—C115	166.1 (8)	C163—C164—C175—N174	160.6 (9)
Zn2A—N111—C116—C115	166.2 (6)	C165—C164—C175—N174	−18.8 (12)
C114—C115—C116—N111	−0.2 (12)	N174—C175—N176—C171	−2.3 (11)
C126—N121—C122—C123	−3.2 (14)	C164—C175—N176—C171	178.7 (7)
Zn3—N121—C122—C123	170.7 (6)	N172—C171—N176—C175	5.7 (12)
N121—C122—C123—C124	1.2 (13)	C144—C171—N176—C175	−173.6 (7)
C122—C123—C124—C125	−0.4 (14)	C206—C201—C202—C203	0.9 (17)
C122—C123—C124—C135	−177.3 (7)	N207—C201—C202—C203	−178.8 (10)
C123—C124—C125—C126	1.6 (18)	C201—C202—C203—C204	−0.4 (18)
C135—C124—C125—C126	178.5 (11)	C202—C203—C204—C205	−0.9 (17)
C122—N121—C126—C125	5 (2)	C202—C203—C204—C210	179.2 (11)
Zn3—N121—C126—C125	−169.7 (12)	C203—C204—C205—C206	1.7 (16)
C124—C125—C126—N121	−4 (2)	C210—C204—C205—C206	−178.4 (10)
C103—C104—C131—N132	10.6 (12)	C204—C205—C206—C201	−1.2 (18)
C105—C104—C131—N132	−167.9 (8)	C202—C201—C206—C205	−0.1 (18)
C103—C104—C131—N136	−169.7 (8)	N207—C201—C206—C205	179.7 (10)
C105—C104—C131—N136	11.8 (12)	C202—C201—N207—O208	−12.4 (15)
N136—C131—N132—C133	1.0 (11)	C206—C201—N207—O208	167.8 (11)
C104—C131—N132—C133	−179.2 (6)	C202—C201—N207—O209	168.1 (10)
C131—N132—C133—N134	−0.9 (10)	C206—C201—N207—O209	−11.7 (15)
C131—N132—C133—C114	177.3 (6)	C203—C204—C210—O211	−179.2 (11)
C115—C114—C133—N134	−3.2 (10)	C205—C204—C210—O211	1.0 (17)
C113—C114—C133—N134	178.2 (7)	C306—C301—C302—C305	3 (4)
C115—C114—C133—N132	178.5 (7)	N307—C301—C302—C305	−176 (2)
C113—C114—C133—N132	−0.1 (10)	C301—C302—C305—C304	−10 (3)
N132—C133—N134—C135	0.4 (10)	C302—C305—C304—C303	7 (4)
C114—C133—N134—C135	−177.7 (6)	C302—C305—C304—C310	−174 (2)
C133—N134—C135—N136	0.0 (10)	C305—C304—C303—C306	3 (4)
C133—N134—C135—C124	176.8 (6)	C310—C304—C303—C306	−176 (3)
C123—C124—C135—N136	−167.0 (7)	C304—C303—C306—C301	−10 (5)
C125—C124—C135—N136	16.2 (12)	C302—C301—C306—C303	7 (5)
C123—C124—C135—N134	16.0 (11)	N307—C301—C306—C303	−174 (3)
C125—C124—C135—N134	−160.8 (10)	C302—C301—N307—O308	−9 (4)
N132—C131—N136—C135	−0.7 (11)	C306—C301—N307—O308	171 (3)
C104—C131—N136—C135	179.5 (7)	C302—C301—N307—O309	165 (4)
N134—C135—N136—C131	0.2 (11)	C306—C301—N307—O309	−14 (6)
C124—C135—N136—C131	−176.6 (7)	C305—C304—C310—O311	−180 (3)
C146—N141—C142—C143	0.8 (14)	C303—C304—C310—O311	−1 (5)
Zn3—N141—C142—C143	−179.6 (7)	C406—C401—C402—C403	4 (8)
N141—C142—C143—C144	−1.5 (15)	N407—C401—C402—C403	−169 (6)
C142—C143—C144—C145	1.3 (14)	C401—C402—C403—C404	−10 (9)
C142—C143—C144—C171	−179.5 (8)	C402—C403—C404—C405	12 (9)
C143—C144—C145—C146	−0.5 (14)	C402—C403—C404—C410	−165 (5)
C171—C144—C145—C146	−179.6 (8)	C403—C404—C405—C406	−6 (8)
C142—N141—C146—C145	0.1 (15)	C410—C404—C405—C406	171 (6)
Zn3—N141—C146—C145	−179.5 (8)	C404—C405—C406—C401	0 (8)
C144—C145—C146—N141	−0.2 (16)	C402—C401—C406—C405	1 (9)
C156—N151—C152—C153	−0.5 (16)	N407—C401—C406—C405	174 (6)
Zn1^ii—N151—C152—C153	−177.5 (8)	C402—C401—N407—O408	−8 (8)
N151—C152—C153—C154	1.3 (17)	C406—C401—N407—O408	179 (5)
C152—C153—C154—C155	−1.5 (15)	C402—C401—N407—O409	159 (5)
C152—C153—C154—C173	−179.2 (9)	C406—C401—N407—O409	−14 (8)
C153—C154—C155—C156	1.0 (15)	C403—C404—C410—O411	−94 (10)
C173—C154—C155—C156	178.8 (9)	C405—C404—C410—O411	89 (9)
C152—N151—C156—C155	0.0 (16)	C92A^v—C90A—C91A—C92A	−62 (4)
Zn1^ii—N151—C156—C155	177.1 (8)	C90A—C91A—C92A—C90A^v	63 (4)
C154—C155—C156—N151	−0.2 (17)	C95B—C90B—C91B—C92B	−31 (5)
C166—N161—C162—C163	−2 (2)	C90B—C91B—C92B—C93B	80 (5)
Zn2B^iii—N161—C162—C163	155.6 (14)	C91B—C92B—C93B—C94B	−37 (5)
Zn2A^iii—N161—C162—C163	172.0 (11)	C92B—C93B—C94B—C95B	−31 (5)
N161—C162—C163—C164	0 (2)	C91B—C90B—C95B—C94B	−39 (5)
C162—C163—C164—C165	1.5 (17)	C93B—C94B—C95B—C90B	83 (4)
C162—C163—C164—C175	−177.9 (11)	C95C—C90C—C91C—C92C	59 (5)
C163—C164—C165—C166	−1.1 (14)	C90C—C91C—C92C—C93C	−56 (6)
C175—C164—C165—C166	178.3 (8)	C91C—C92C—C93C—C94C	54 (7)
C162—N161—C166—C165	2.7 (16)	C92C—C93C—C94C—C95C	−55 (6)
Zn2B^iii—N161—C166—C165	−155.8 (11)	C91C—C90C—C95C—C94C	−65 (5)
Zn2A^iii—N161—C166—C165	−171.1 (7)	C93C—C94C—C95C—C90C	63 (5)

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

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
C102—H102···O208^vi	0.95	2.47	3.243 (14)	139
C102—H102···I11A	0.95	3.12	3.618 (13)	115
C102—H102···I11B	0.95	3.32	3.811 (19)	114
C112—H112···I21A	0.95	3.18	3.846 (9)	129
C112—H112···I21B	0.95	3.23	3.745 (11)	116
C116—H116···I22A	0.95	3.32	3.913 (9)	122
C116—H116···I22B	0.95	3.05	3.768 (12)	134
C122—H122···I32B	0.95	3.30	3.931 (13)	126
C126—H126···I31A	0.95	3.24	3.850 (13)	124
C126—H126···I31B	0.95	3.10	3.688 (16)	122
C142—H142···I31A	0.95	3.09	3.736 (8)	127
C142—H142···I11B^vii	0.95	3.12	3.810 (15)	131
C142—H142···I31B	0.95	3.11	3.723 (10)	123
C143—H143···I11A^vii	0.95	3.28	3.965 (10)	130
C143—H143···I11B^vii	0.95	3.24	3.861 (15)	125
C152—H152···O211^v	0.95	2.46	3.283 (12)	145
C156—H156···I12A^ii	0.95	3.13	3.725 (9)	122
C156—H156···I12B^ii	0.95	3.02	3.698 (10)	129
C162—H162···I12A^vii	0.95	2.85	3.788 (10)	169
C162—H162···I12B^vii	0.95	2.96	3.906 (10)	176
C166—H166···N111^iii	0.95	2.69	3.251 (10)	119
C166—H166···I31A^viii	0.95	3.15	3.850 (8)	132
C166—H166···I31B^viii	0.95	3.28	3.999 (12)	134
C210—H210···I11B^ix	0.95	3.33	4.064 (19)	135

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

(cinnamaldehyde)

Crystal data

C64.44H65.60I6N12O1.48Zn3	F(000) = 7648
Mr = 1989.29	Dx = 1.684 Mg m^−3
Monoclinic, C2/c	Cu Kα radiation, λ = 1.54184 Å
a = 35.1288 (12) Å	Cell parameters from 11439 reflections
b = 14.7670 (4) Å	θ = 4.2–75.7°
c = 30.8649 (11) Å	µ = 19.95 mm^−1
β = 101.432 (3)°	T = 100 K
V = 15693.4 (9) Å^3	Block, colorless
Z = 8	0.14 × 0.11 × 0.10 mm

Data collection

SuperNova, Dual, Cu at zero, AtlasS2 diffractometer	16184 independent reflections
Radiation source: sealed X-ray tube, SuperNova (Cu) X-ray Source	13394 reflections with I > 2σ(I)
Mirror monochromator	Rint = 0.031
Detector resolution: 5.2332 pixels mm^-1	θmax = 76.6°, θmin = 3.7°
ω scans	h = −42→43
Absorption correction: gaussian CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) 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 = −15→18
Tmin = 0.161, Tmax = 0.322	l = −38→35
40278 measured reflections

Refinement

Refinement on F^2	Primary atom site location: iterative
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.042	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.122	H-atom parameters constrained
S = 1.04	w = 1/[σ^2(Fo^2) + (0.0642P)^2 + 22.3254P] where P = (Fo^2 + 2Fc^2)/3
16184 reflections	(Δ/σ)max = 0.002
1095 parameters	Δρmax = 0.84 e Å^−3
538 restraints	Δρmin = −0.71 e Å^−3

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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
Zn1	0.91529 (2)	0.62492 (4)	0.90519 (2)	0.05032 (16)
Zn3	0.82622 (2)	−0.14608 (4)	0.72962 (2)	0.04794 (14)
N101	0.87747 (12)	0.5569 (2)	0.85568 (13)	0.0471 (8)
C102	0.84519 (15)	0.5931 (3)	0.83268 (16)	0.0476 (10)
H102	0.8375	0.6514	0.8406	0.057*
C103	0.82225 (14)	0.5483 (3)	0.79724 (16)	0.0487 (10)
H103	0.7996	0.5760	0.7807	0.058*
C104	0.83333 (13)	0.4617 (3)	0.78667 (15)	0.0445 (9)
C105	0.86661 (17)	0.4244 (3)	0.8110 (2)	0.0649 (16)
H105	0.8745	0.3651	0.8047	0.078*
C106	0.88824 (17)	0.4746 (3)	0.8445 (2)	0.0656 (16)
H106	0.9119	0.4498	0.8605	0.079*
N111	0.66720 (12)	0.5340 (3)	0.60619 (15)	0.0527 (10)
C112	0.67796 (16)	0.4502 (3)	0.59691 (18)	0.0587 (13)
H112	0.6646	0.4219	0.5706	0.070*
C113	0.70761 (16)	0.4030 (3)	0.62384 (18)	0.0548 (12)
H113	0.7143	0.3434	0.6164	0.066*
C114	0.72731 (13)	0.4448 (3)	0.66187 (16)	0.0452 (10)
C115	0.71604 (16)	0.5316 (3)	0.67136 (18)	0.0576 (13)
H115	0.7291	0.5619	0.6973	0.069*
C116	0.68593 (16)	0.5737 (3)	0.6431 (2)	0.0601 (14)
H116	0.6783	0.6327	0.6501	0.072*
N121	0.81542 (12)	−0.0083 (2)	0.72085 (13)	0.0468 (8)
C122	0.78484 (15)	0.0256 (3)	0.69311 (17)	0.0513 (11)
H122	0.7670	−0.0149	0.6758	0.062*
C123	0.77810 (15)	0.1178 (3)	0.68858 (17)	0.0514 (11)
H123	0.7563	0.1400	0.6680	0.062*
C124	0.80333 (13)	0.1769 (3)	0.71422 (15)	0.0429 (9)
C125	0.83572 (17)	0.1419 (3)	0.74210 (19)	0.0586 (13)
H125	0.8542	0.1810	0.7594	0.070*
C126	0.84081 (17)	0.0498 (3)	0.7445 (2)	0.0606 (14)
H126	0.8632	0.0261	0.7636	0.073*
C131	0.80953 (13)	0.4091 (3)	0.75026 (16)	0.0446 (9)
N132	0.77924 (11)	0.4501 (2)	0.72487 (13)	0.0455 (8)
C133	0.75977 (13)	0.3993 (3)	0.69253 (15)	0.0437 (9)
N134	0.76642 (11)	0.3110 (2)	0.68550 (13)	0.0444 (8)
C135	0.79591 (13)	0.2765 (3)	0.71446 (16)	0.0440 (9)
N136	0.81971 (11)	0.3232 (2)	0.74585 (13)	0.0436 (8)
N141	0.57774 (12)	0.5109 (3)	0.55958 (15)	0.0552 (10)
C142	0.5626 (3)	0.4996 (6)	0.5950 (2)	0.093 (3)
H142	0.5736	0.5318	0.6212	0.112*
C143	0.5317 (3)	0.4437 (6)	0.5960 (2)	0.091 (3)
H143	0.5221	0.4369	0.6224	0.109*
C144	0.51468 (14)	0.3973 (3)	0.55819 (16)	0.0481 (10)
C145	0.53133 (16)	0.4047 (4)	0.52190 (19)	0.0581 (12)
H145	0.5216	0.3705	0.4960	0.070*
C146	0.56279 (17)	0.4632 (4)	0.5235 (2)	0.0608 (12)
H146	0.5739	0.4693	0.4980	0.073*
N151	0.35994 (13)	0.3329 (2)	0.68324 (14)	0.0490 (9)
C152	0.3935 (2)	0.3756 (5)	0.6868 (2)	0.0748 (18)
H152	0.4011	0.4157	0.7110	0.090*
C153	0.4179 (2)	0.3653 (5)	0.6575 (2)	0.0769 (19)
H153	0.4414	0.3991	0.6609	0.092*
C154	0.40780 (14)	0.3049 (3)	0.62270 (15)	0.0457 (9)
C155	0.37237 (18)	0.2606 (4)	0.61863 (19)	0.0619 (13)
H155	0.3641	0.2191	0.5951	0.074*
C156	0.34934 (18)	0.2773 (4)	0.6489 (2)	0.0624 (13)
H156	0.3248	0.2479	0.6453	0.075*
N161	0.42801 (13)	−0.0167 (3)	0.44826 (13)	0.0522 (9)
C162	0.40112 (19)	0.0104 (4)	0.4710 (2)	0.0666 (15)
H162	0.3776	−0.0232	0.4677	0.080*
C163	0.40588 (19)	0.0841 (4)	0.4987 (2)	0.0633 (14)
H163	0.3862	0.1013	0.5142	0.076*
C164	0.44043 (14)	0.1331 (3)	0.50349 (14)	0.0454 (9)
C165	0.46786 (14)	0.1064 (3)	0.47963 (16)	0.0478 (10)
H165	0.4913	0.1396	0.4819	0.057*
C166	0.46104 (14)	0.0317 (3)	0.45263 (15)	0.0491 (10)
H166	0.4802	0.0136	0.4366	0.059*
C171	0.48144 (14)	0.3359 (3)	0.55871 (15)	0.0460 (10)
N172	0.46100 (12)	0.3504 (3)	0.58979 (13)	0.0482 (8)
C173	0.43236 (13)	0.2915 (3)	0.58974 (15)	0.0448 (9)
N174	0.42458 (11)	0.2200 (2)	0.56312 (12)	0.0444 (8)
C175	0.44667 (13)	0.2132 (3)	0.53315 (14)	0.0439 (9)
N176	0.47502 (12)	0.2707 (2)	0.52839 (13)	0.0457 (8)
Zn2A	0.62234 (17)	0.6018 (4)	0.56550 (16)	0.0449 (6)	0.638 (15)
I11A	0.88129 (13)	0.7437 (3)	0.94217 (15)	0.0600 (6)	0.47 (2)
I12A	0.97499 (13)	0.6486 (4)	0.86883 (13)	0.0591 (7)	0.47 (2)
I21A	0.64360 (7)	0.60175 (15)	0.49200 (7)	0.0658 (5)	0.638 (15)
I22A	0.60365 (6)	0.73957 (11)	0.60575 (5)	0.0635 (5)	0.638 (15)
I31A	0.76604 (16)	−0.2392 (3)	0.70590 (12)	0.0541 (5)	0.69 (2)
I32A	0.87093 (16)	−0.1622 (2)	0.80544 (10)	0.0595 (6)	0.69 (2)
Zn2B	0.6269 (3)	0.5914 (8)	0.5565 (4)	0.067 (2)	0.362 (15)
I11B	0.8731 (3)	0.7301 (5)	0.94175 (13)	0.0770 (12)	0.53 (2)
I12B	0.97260 (13)	0.6594 (5)	0.87234 (18)	0.0721 (9)	0.53 (2)
I21B	0.64641 (19)	0.5804 (9)	0.4817 (4)	0.109 (2)	0.362 (15)
I22B	0.6132 (3)	0.74198 (17)	0.5915 (5)	0.111 (3)	0.362 (15)
I31B	0.7595 (3)	−0.2288 (6)	0.7029 (4)	0.0556 (13)	0.31 (2)
I32B	0.8654 (3)	−0.1646 (4)	0.8069 (2)	0.0557 (11)	0.31 (2)
C201	0.2400 (3)	0.3198 (14)	0.5708 (4)	0.138 (5)
C202	0.2061 (4)	0.3284 (15)	0.5841 (5)	0.170 (7)
H202	0.1910	0.2770	0.5883	0.204*
C203	0.1938 (5)	0.4174 (14)	0.5915 (5)	0.166 (7)
H203	0.1701	0.4228	0.6016	0.199*
C204	0.2126 (4)	0.4973 (14)	0.5857 (4)	0.148 (5)
H204	0.2025	0.5555	0.5901	0.178*
C205	0.2500 (6)	0.4827 (19)	0.5720 (7)	0.214 (10)
H205	0.2657	0.5333	0.5680	0.257*
C206	0.2630 (4)	0.3932 (17)	0.5647 (5)	0.177 (8)
H206	0.2871	0.3842	0.5558	0.212*
C207	0.2529 (4)	0.2167 (16)	0.5634 (4)	0.158 (6)
H207	0.2383	0.1674	0.5714	0.190*
C208	0.2842 (5)	0.2015 (17)	0.5460 (6)	0.181 (7)
H208	0.2989	0.2479	0.5357	0.217*
C209	0.2939 (9)	0.0941 (18)	0.5444 (8)	0.193 (9)
H209	0.2756	0.0510	0.5505	0.232*	0.51 (3)
O21A	0.3232 (4)	0.0690 (13)	0.5357 (6)	0.127 (7)	0.51 (3)
O21B	0.2734 (15)	0.051 (4)	0.5638 (16)	0.34 (2)	0.49 (3)
C301	0.3927 (8)	0.0264 (13)	0.6520 (7)	0.108 (7)	0.477 (5)
C302	0.3541 (8)	0.0340 (13)	0.6622 (9)	0.117 (8)	0.477 (5)
H302	0.3313	0.0102	0.6441	0.140*	0.477 (5)
C303	0.3543 (7)	0.0753 (13)	0.6976 (8)	0.097 (6)	0.477 (5)
H303	0.3299	0.0806	0.7062	0.116*	0.477 (5)
C304	0.3826 (10)	0.1108 (14)	0.7232 (9)	0.130 (11)	0.477 (5)
H304	0.3763	0.1406	0.7481	0.156*	0.477 (5)
C305	0.4242 (9)	0.1139 (17)	0.7210 (10)	0.134 (10)	0.477 (5)
H305	0.4443	0.1413	0.7420	0.161*	0.477 (5)
C306	0.4287 (10)	0.0664 (19)	0.6798 (11)	0.27 (3)	0.477 (5)
H306	0.4533	0.0615	0.6715	0.324*	0.477 (5)
C307	0.3989 (8)	−0.0262 (16)	0.6126 (8)	0.117 (7)	0.477 (5)
H307	0.3757	−0.0498	0.5953	0.140*	0.477 (5)
C308	0.4297 (6)	−0.0458 (14)	0.5975 (7)	0.098 (6)	0.477 (5)
H308	0.4543	−0.0196	0.6092	0.118*	0.477 (5)
C309	0.4242 (7)	−0.110 (2)	0.5619 (6)	0.131 (10)	0.477 (5)
H309	0.3994	−0.1342	0.5495	0.157*	0.477 (5)
O310	0.4549 (6)	−0.132 (3)	0.5481 (9)	0.237 (15)	0.477 (5)
C90A	0.220 (4)	−0.150 (5)	0.429 (4)	0.36 (4)	0.261 (3)
H90A	0.2166	−0.1323	0.3972	0.432*	0.261 (3)
H90B	0.2187	−0.0946	0.4464	0.432*	0.261 (3)
C91A	0.188 (2)	−0.217 (9)	0.435 (3)	0.34 (4)	0.261 (3)
H91A	0.1793	−0.2038	0.4630	0.404*	0.261 (3)
H91B	0.1653	−0.2110	0.4103	0.404*	0.261 (3)
C92A	0.205 (3)	−0.313 (6)	0.436 (3)	0.33 (4)	0.261 (3)
H92A	0.1837	−0.3582	0.4345	0.394*	0.261 (3)
H92B	0.2172	−0.3224	0.4104	0.394*	0.261 (3)
C93A	0.235 (4)	−0.327 (6)	0.479 (3)	0.34 (4)	0.261 (3)
H93A	0.2503	−0.3816	0.4764	0.410*	0.261 (3)
H93B	0.2213	−0.3351	0.5039	0.410*	0.261 (3)
C94A	0.262 (3)	−0.244 (8)	0.488 (3)	0.36 (4)	0.261 (3)
H94A	0.2886	−0.2632	0.5000	0.429*	0.261 (3)
H94B	0.2530	−0.2027	0.5091	0.429*	0.261 (3)
C95A	0.260 (3)	−0.194 (7)	0.443 (4)	0.36 (4)	0.261 (3)
H95A	0.2808	−0.1465	0.4471	0.434*	0.261 (3)
H95B	0.2653	−0.2369	0.4206	0.434*	0.261 (3)
C90B	0.4537 (14)	−0.130 (4)	0.5880 (17)	0.39 (3)	0.523 (5)
H90C	0.4687	−0.1079	0.5661	0.474*	0.523 (5)
H90D	0.4280	−0.1000	0.5808	0.474*	0.523 (5)
C91B	0.4737 (18)	−0.095 (3)	0.632 (2)	0.37 (2)	0.523 (5)
H91C	0.4537	−0.0799	0.6495	0.446*	0.523 (5)
H91D	0.4874	−0.0386	0.6278	0.446*	0.523 (5)
C92B	0.5027 (17)	−0.160 (5)	0.6596 (14)	0.40 (3)	0.523 (5)
H92C	0.4911	−0.1890	0.6828	0.475*	0.523 (5)
H92D	0.5263	−0.1267	0.6739	0.475*	0.523 (5)
C93B	0.5128 (13)	−0.231 (4)	0.628 (2)	0.42 (3)	0.523 (5)
H93C	0.5337	−0.2711	0.6436	0.506*	0.523 (5)
H93D	0.5225	−0.2009	0.6034	0.506*	0.523 (5)
C94B	0.477 (2)	−0.288 (3)	0.608 (2)	0.41 (3)	0.523 (5)
H94C	0.4840	−0.3392	0.5909	0.487*	0.523 (5)
H94D	0.4653	−0.3141	0.6328	0.487*	0.523 (5)
C95B	0.4469 (14)	−0.230 (5)	0.5795 (15)	0.38 (3)	0.523 (5)
H95C	0.4474	−0.2425	0.5482	0.460*	0.523 (5)
H95D	0.4207	−0.2455	0.5845	0.460*	0.523 (5)
C90C	0.4827 (9)	−0.700 (2)	0.7447 (9)	0.143 (12)	0.261 (3)
H90E	0.4818	−0.7647	0.7535	0.172*	0.261 (3)
H90F	0.4607	−0.6879	0.7200	0.172*	0.261 (3)
C91C	0.5210 (11)	−0.678 (2)	0.7322 (9)	0.122 (12)	0.261 (3)
H91E	0.5422	−0.6972	0.7565	0.146*	0.261 (3)
H91F	0.5233	−0.7136	0.7057	0.146*	0.261 (3)
C92C	0.5272 (9)	−0.581 (2)	0.7227 (9)	0.093 (10)	0.261 (3)
H92E	0.5555	−0.5696	0.7307	0.111*	0.261 (3)
H92F	0.5197	−0.5732	0.6902	0.111*	0.261 (3)
C93C	0.5079 (8)	−0.508 (2)	0.7431 (10)	0.102 (11)	0.261 (3)
H93E	0.4939	−0.4683	0.7194	0.122*	0.261 (3)
H93F	0.5280	−0.4711	0.7621	0.122*	0.261 (3)
C94C	0.4796 (7)	−0.541 (2)	0.7705 (7)	0.079 (8)	0.261 (3)
H94E	0.4833	−0.5041	0.7978	0.095*	0.261 (3)
H94F	0.4530	−0.5290	0.7538	0.095*	0.261 (3)
C95C	0.4822 (9)	−0.638 (2)	0.7834 (7)	0.091 (9)	0.261 (3)
H95E	0.4597	−0.6534	0.7969	0.109*	0.261 (3)
H95F	0.5061	−0.6475	0.8060	0.109*	0.261 (3)
C90D	0.5729 (9)	−0.362 (3)	0.6899 (15)	0.27 (2)	0.477 (5)
H90G	0.5618	−0.3659	0.6579	0.320*	0.477 (5)
H90H	0.6013	−0.3717	0.6948	0.320*	0.477 (5)
C91D	0.5531 (16)	−0.429 (3)	0.7170 (18)	0.32 (2)	0.477 (5)
H91G	0.5571	−0.4929	0.7087	0.390*	0.477 (5)
H91H	0.5626	−0.4215	0.7492	0.390*	0.477 (5)
C92D	0.5101 (14)	−0.401 (4)	0.703 (2)	0.36 (2)	0.477 (5)
H92G	0.5014	−0.3694	0.7277	0.432*	0.477 (5)
H92H	0.4935	−0.4548	0.6949	0.432*	0.477 (5)
C93D	0.5069 (15)	−0.336 (4)	0.6626 (16)	0.35 (2)	0.477 (5)
H93G	0.4793	−0.3289	0.6483	0.421*	0.477 (5)
H93H	0.5208	−0.3631	0.6407	0.421*	0.477 (5)
C94D	0.5248 (15)	−0.242 (3)	0.678 (2)	0.31 (2)	0.477 (5)
H94G	0.5302	−0.2066	0.6524	0.376*	0.477 (5)
H94H	0.5075	−0.2066	0.6930	0.376*	0.477 (5)
C95D	0.5628 (15)	−0.269 (3)	0.7097 (17)	0.31 (2)	0.477 (5)
H95G	0.5585	−0.2767	0.7403	0.367*	0.477 (5)
H95H	0.5835	−0.2239	0.7096	0.367*	0.477 (5)
C90E	0.0841 (17)	−0.118 (4)	0.3340 (15)	0.30 (2)	0.477 (5)
H90I	0.0665	−0.1047	0.3055	0.365*	0.477 (5)
H90J	0.1042	−0.0705	0.3401	0.365*	0.477 (5)
C91E	0.0605 (13)	−0.123 (4)	0.372 (2)	0.34 (2)	0.477 (5)
H91I	0.0431	−0.0700	0.3717	0.404*	0.477 (5)
H91J	0.0450	−0.1791	0.3707	0.404*	0.477 (5)
C92E	0.0929 (18)	−0.122 (4)	0.4140 (15)	0.33 (2)	0.477 (5)
H92I	0.0919	−0.1773	0.4318	0.395*	0.477 (5)
H92J	0.0903	−0.0683	0.4326	0.395*	0.477 (5)
C93E	0.1314 (15)	−0.118 (4)	0.3962 (19)	0.31 (2)	0.477 (5)
H93I	0.1300	−0.0685	0.3740	0.368*	0.477 (5)
H93J	0.1537	−0.1053	0.4207	0.368*	0.477 (5)
C94E	0.1366 (16)	−0.210 (4)	0.375 (2)	0.33 (2)	0.477 (5)
H94I	0.1339	−0.2600	0.3953	0.392*	0.477 (5)
H94J	0.1624	−0.2139	0.3666	0.392*	0.477 (5)
C95E	0.1029 (17)	−0.212 (4)	0.3326 (19)	0.32 (2)	0.477 (5)
H95I	0.1133	−0.2200	0.3053	0.381*	0.477 (5)
H95J	0.0842	−0.2613	0.3346	0.381*	0.477 (5)
C90F	0.380 (3)	−0.153 (8)	0.672 (2)	0.63 (4)	0.523 (5)
H90K	0.3573	−0.1906	0.6593	0.754*	0.523 (5)
H90L	0.3979	−0.1544	0.6508	0.754*	0.523 (5)
C91F	0.401 (3)	−0.200 (5)	0.715 (5)	0.66 (4)	0.523 (5)
H91K	0.3819	−0.2116	0.7336	0.796*	0.523 (5)
H91L	0.4110	−0.2591	0.7069	0.796*	0.523 (5)
C92F	0.435 (3)	−0.145 (9)	0.741 (3)	0.68 (4)	0.523 (5)
H92K	0.4595	−0.1770	0.7413	0.813*	0.523 (5)
H92L	0.4313	−0.1374	0.7717	0.813*	0.523 (5)
C93F	0.436 (2)	−0.051 (8)	0.719 (3)	0.70 (4)	0.523 (5)
H93K	0.4549	−0.0119	0.7386	0.842*	0.523 (5)
H93L	0.4449	−0.0580	0.6908	0.842*	0.523 (5)
C94F	0.396 (4)	−0.002 (4)	0.710 (3)	0.67 (4)	0.523 (5)
H94K	0.3861	0.0029	0.7375	0.801*	0.523 (5)
H94L	0.3990	0.0596	0.6985	0.801*	0.523 (5)
C95F	0.3663 (16)	−0.055 (9)	0.675 (3)	0.63 (4)	0.523 (5)
H95K	0.3407	−0.0551	0.6840	0.756*	0.523 (5)
H95L	0.3634	−0.0256	0.6460	0.756*	0.523 (5)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Zn1	0.0619 (4)	0.0342 (3)	0.0452 (3)	−0.0042 (2)	−0.0126 (3)	0.0034 (2)
Zn3	0.0595 (4)	0.0278 (2)	0.0550 (3)	0.0017 (2)	0.0076 (3)	−0.0037 (2)
N101	0.052 (2)	0.0315 (16)	0.0500 (19)	−0.0024 (14)	−0.0085 (16)	0.0008 (14)
C102	0.058 (3)	0.0277 (17)	0.051 (2)	−0.0011 (17)	−0.0048 (19)	0.0012 (16)
C103	0.050 (2)	0.0318 (18)	0.055 (2)	0.0010 (17)	−0.0105 (19)	0.0000 (17)
C104	0.044 (2)	0.0288 (17)	0.053 (2)	−0.0038 (15)	−0.0090 (18)	0.0014 (16)
C105	0.062 (3)	0.033 (2)	0.083 (4)	0.009 (2)	−0.025 (3)	−0.009 (2)
C106	0.063 (3)	0.037 (2)	0.080 (4)	0.007 (2)	−0.028 (3)	−0.005 (2)
N111	0.047 (2)	0.0347 (17)	0.067 (2)	−0.0064 (15)	−0.0128 (18)	0.0108 (16)
C112	0.061 (3)	0.038 (2)	0.063 (3)	−0.006 (2)	−0.022 (2)	0.003 (2)
C113	0.059 (3)	0.035 (2)	0.059 (3)	−0.0020 (19)	−0.016 (2)	0.0024 (18)
C114	0.043 (2)	0.0302 (17)	0.055 (2)	−0.0053 (16)	−0.0082 (18)	0.0084 (16)
C115	0.059 (3)	0.037 (2)	0.064 (3)	−0.004 (2)	−0.019 (2)	0.0032 (19)
C116	0.055 (3)	0.036 (2)	0.077 (3)	−0.0010 (19)	−0.017 (2)	0.008 (2)
N121	0.055 (2)	0.0275 (15)	0.054 (2)	0.0005 (14)	0.0015 (16)	−0.0028 (14)
C122	0.060 (3)	0.0332 (19)	0.054 (2)	−0.0040 (18)	−0.004 (2)	−0.0061 (17)
C123	0.054 (3)	0.036 (2)	0.056 (3)	−0.0027 (18)	−0.008 (2)	−0.0002 (18)
C124	0.049 (2)	0.0287 (17)	0.047 (2)	0.0011 (16)	−0.0008 (17)	−0.0021 (15)
C125	0.062 (3)	0.031 (2)	0.071 (3)	−0.0013 (19)	−0.015 (2)	−0.0046 (19)
C126	0.061 (3)	0.031 (2)	0.079 (3)	0.0080 (19)	−0.013 (3)	−0.005 (2)
C131	0.042 (2)	0.0287 (17)	0.057 (2)	−0.0034 (15)	−0.0065 (18)	0.0026 (16)
N132	0.0439 (19)	0.0277 (14)	0.057 (2)	−0.0008 (13)	−0.0095 (16)	0.0031 (14)
C133	0.043 (2)	0.0295 (17)	0.052 (2)	−0.0043 (15)	−0.0075 (17)	0.0063 (16)
N134	0.048 (2)	0.0276 (15)	0.0523 (19)	−0.0036 (13)	−0.0039 (15)	0.0018 (13)
C135	0.043 (2)	0.0298 (18)	0.054 (2)	−0.0008 (15)	−0.0042 (18)	−0.0007 (16)
N136	0.0415 (18)	0.0300 (15)	0.053 (2)	−0.0002 (13)	−0.0057 (15)	0.0016 (14)
N141	0.048 (2)	0.044 (2)	0.065 (2)	−0.0088 (16)	−0.0103 (18)	0.0051 (17)
C142	0.107 (6)	0.109 (6)	0.061 (4)	−0.065 (5)	0.009 (3)	−0.025 (4)
C143	0.101 (5)	0.110 (6)	0.062 (3)	−0.057 (5)	0.016 (3)	−0.029 (4)
C144	0.045 (2)	0.041 (2)	0.052 (2)	−0.0049 (17)	−0.0052 (18)	−0.0036 (18)
C145	0.052 (3)	0.052 (3)	0.065 (3)	−0.011 (2)	−0.001 (2)	−0.013 (2)
C146	0.055 (3)	0.054 (3)	0.071 (3)	−0.011 (2)	0.007 (2)	−0.004 (2)
N151	0.056 (2)	0.0346 (17)	0.054 (2)	−0.0001 (15)	0.0044 (17)	−0.0044 (15)
C152	0.077 (4)	0.077 (4)	0.073 (4)	−0.026 (3)	0.020 (3)	−0.037 (3)
C153	0.075 (4)	0.078 (4)	0.080 (4)	−0.034 (3)	0.020 (3)	−0.037 (3)
C154	0.045 (2)	0.040 (2)	0.048 (2)	0.0019 (17)	−0.0020 (17)	−0.0042 (17)
C155	0.067 (3)	0.055 (3)	0.063 (3)	−0.017 (2)	0.011 (2)	−0.022 (2)
C156	0.063 (3)	0.055 (3)	0.068 (3)	−0.017 (2)	0.011 (3)	−0.020 (2)
N161	0.063 (2)	0.0389 (18)	0.049 (2)	−0.0070 (17)	−0.0037 (18)	−0.0061 (15)
C162	0.068 (3)	0.059 (3)	0.073 (3)	−0.025 (3)	0.014 (3)	−0.021 (3)
C163	0.070 (3)	0.057 (3)	0.064 (3)	−0.020 (3)	0.016 (3)	−0.023 (2)
C164	0.051 (2)	0.0384 (19)	0.041 (2)	−0.0052 (17)	−0.0051 (17)	−0.0019 (16)
C165	0.043 (2)	0.042 (2)	0.050 (2)	0.0002 (17)	−0.0110 (18)	−0.0043 (17)
C166	0.051 (2)	0.045 (2)	0.044 (2)	0.0026 (18)	−0.0096 (18)	−0.0066 (17)
C171	0.048 (2)	0.0379 (19)	0.045 (2)	−0.0035 (17)	−0.0084 (18)	−0.0018 (16)
N172	0.047 (2)	0.0417 (18)	0.051 (2)	−0.0017 (15)	−0.0038 (16)	−0.0073 (15)
C173	0.042 (2)	0.0364 (19)	0.050 (2)	0.0016 (16)	−0.0064 (17)	−0.0040 (16)
N174	0.0464 (19)	0.0352 (16)	0.0454 (18)	−0.0006 (14)	−0.0057 (15)	−0.0010 (14)
C175	0.048 (2)	0.0375 (19)	0.0402 (19)	−0.0024 (17)	−0.0063 (17)	−0.0026 (15)
N176	0.048 (2)	0.0383 (17)	0.0452 (18)	−0.0039 (15)	−0.0058 (15)	−0.0017 (14)
Zn2A	0.0400 (9)	0.0367 (11)	0.0522 (10)	−0.0027 (7)	−0.0054 (7)	0.0081 (7)
I11A	0.0754 (14)	0.0331 (9)	0.0655 (8)	0.0028 (6)	−0.0004 (7)	−0.0046 (6)
I12A	0.0648 (10)	0.0617 (12)	0.0484 (10)	−0.0242 (8)	0.0055 (10)	0.0001 (7)
I21A	0.0525 (5)	0.0824 (8)	0.0617 (7)	0.0082 (4)	0.0094 (4)	0.0265 (5)
I22A	0.0650 (6)	0.0416 (4)	0.0766 (9)	0.0063 (3)	−0.0035 (5)	0.0003 (3)
I31A	0.0571 (12)	0.0354 (7)	0.0686 (6)	−0.0025 (7)	0.0098 (7)	−0.0090 (4)
I32A	0.0728 (11)	0.0473 (6)	0.0522 (8)	0.0025 (6)	−0.0026 (8)	0.0048 (5)
Zn2B	0.053 (3)	0.041 (2)	0.091 (5)	−0.006 (2)	−0.028 (3)	0.021 (3)
I11B	0.120 (3)	0.0383 (12)	0.0597 (6)	0.0178 (15)	−0.0134 (12)	−0.0013 (6)
I12B	0.0632 (10)	0.0649 (12)	0.0741 (16)	−0.0202 (8)	−0.0208 (11)	0.0132 (11)
I21B	0.0751 (16)	0.148 (4)	0.097 (3)	−0.014 (2)	−0.0025 (16)	0.073 (3)
I22B	0.089 (3)	0.0388 (7)	0.170 (6)	0.0101 (9)	−0.055 (4)	0.0082 (14)
I31B	0.049 (2)	0.0315 (15)	0.090 (3)	−0.0050 (15)	0.0246 (18)	−0.0136 (13)
I32B	0.074 (2)	0.0376 (14)	0.0594 (16)	0.0180 (15)	0.0228 (18)	0.0091 (10)
C201	0.071 (6)	0.247 (18)	0.093 (6)	−0.004 (8)	0.006 (5)	0.003 (9)
C202	0.079 (7)	0.27 (2)	0.158 (13)	0.018 (10)	0.022 (7)	0.034 (14)
C203	0.159 (14)	0.214 (19)	0.127 (10)	0.076 (14)	0.036 (10)	0.036 (12)
C204	0.125 (9)	0.215 (17)	0.099 (8)	−0.003 (10)	0.008 (6)	−0.009 (9)
C205	0.161 (14)	0.31 (2)	0.174 (17)	−0.036 (17)	0.047 (13)	−0.080 (19)
C206	0.089 (8)	0.31 (2)	0.135 (11)	−0.020 (11)	0.030 (7)	−0.041 (14)
C207	0.080 (7)	0.29 (2)	0.097 (7)	−0.027 (10)	0.001 (5)	−0.001 (10)
C208	0.112 (10)	0.264 (19)	0.145 (11)	−0.023 (12)	−0.030 (9)	−0.018 (13)
C209	0.174 (17)	0.222 (19)	0.161 (14)	−0.055 (17)	−0.024 (13)	0.032 (15)
O21A	0.074 (9)	0.165 (15)	0.148 (13)	0.031 (9)	0.034 (8)	0.003 (10)
O21B	0.33 (5)	0.36 (5)	0.31 (4)	−0.16 (4)	0.04 (4)	0.09 (4)
C301	0.16 (2)	0.077 (10)	0.105 (13)	0.010 (11)	0.059 (14)	0.001 (9)
C302	0.17 (2)	0.066 (9)	0.138 (18)	0.022 (11)	0.086 (17)	0.032 (11)
C303	0.116 (15)	0.076 (10)	0.108 (14)	−0.011 (10)	0.043 (12)	0.039 (10)
C304	0.22 (3)	0.068 (10)	0.136 (19)	0.033 (15)	0.12 (2)	0.036 (12)
C305	0.16 (2)	0.085 (13)	0.18 (3)	−0.023 (14)	0.07 (2)	−0.034 (15)
C306	0.11 (2)	0.077 (15)	0.61 (11)	−0.026 (15)	0.05 (4)	−0.01 (3)
C307	0.128 (18)	0.100 (14)	0.124 (17)	−0.019 (13)	0.024 (14)	−0.004 (12)
C308	0.092 (11)	0.105 (12)	0.115 (13)	0.024 (10)	0.060 (11)	0.043 (11)
C309	0.110 (15)	0.23 (3)	0.051 (8)	0.025 (17)	0.002 (9)	−0.019 (12)
O310	0.109 (13)	0.42 (4)	0.19 (2)	0.01 (2)	0.053 (14)	−0.16 (2)
C90A	0.40 (6)	0.39 (6)	0.31 (5)	0.02 (4)	0.13 (5)	−0.09 (4)
C91A	0.38 (5)	0.36 (6)	0.30 (5)	−0.03 (4)	0.16 (4)	−0.08 (4)
C92A	0.36 (5)	0.35 (6)	0.30 (5)	−0.02 (4)	0.15 (4)	−0.06 (4)
C93A	0.37 (5)	0.36 (6)	0.32 (5)	0.00 (4)	0.14 (4)	−0.06 (4)
C94A	0.38 (5)	0.38 (6)	0.34 (5)	0.01 (4)	0.14 (4)	−0.05 (4)
C95A	0.38 (5)	0.39 (6)	0.33 (5)	0.03 (4)	0.12 (5)	−0.08 (4)
C90B	0.43 (4)	0.51 (5)	0.33 (4)	−0.11 (4)	0.30 (3)	0.07 (4)
C91B	0.41 (4)	0.48 (4)	0.31 (4)	−0.13 (3)	0.26 (3)	0.08 (3)
C92B	0.43 (4)	0.45 (5)	0.39 (4)	−0.11 (4)	0.27 (4)	0.08 (4)
C93B	0.45 (4)	0.48 (5)	0.41 (4)	−0.11 (4)	0.26 (4)	0.07 (4)
C94B	0.41 (4)	0.51 (5)	0.37 (4)	−0.04 (4)	0.27 (4)	0.07 (4)
C95B	0.43 (4)	0.49 (5)	0.32 (4)	−0.06 (4)	0.29 (3)	0.08 (3)
C90C	0.14 (2)	0.23 (3)	0.033 (13)	0.05 (2)	−0.041 (14)	0.015 (16)
C91C	0.12 (2)	0.21 (3)	0.022 (12)	0.04 (2)	−0.017 (14)	−0.035 (16)
C92C	0.070 (16)	0.17 (3)	0.028 (11)	0.019 (18)	−0.009 (10)	−0.048 (15)
C93C	0.06 (2)	0.18 (3)	0.06 (2)	0.013 (16)	0.008 (12)	0.003 (16)
C94C	0.053 (15)	0.16 (3)	0.026 (11)	0.023 (17)	0.008 (9)	0.021 (14)
C95C	0.080 (15)	0.14 (2)	0.033 (13)	−0.018 (16)	−0.025 (11)	−0.007 (15)
C90D	0.16 (3)	0.33 (4)	0.27 (3)	−0.12 (3)	−0.02 (3)	−0.03 (3)
C91D	0.25 (3)	0.40 (4)	0.31 (4)	−0.01 (3)	0.02 (3)	−0.04 (3)
C92D	0.31 (4)	0.43 (4)	0.33 (4)	−0.01 (4)	0.04 (4)	−0.03 (4)
C93D	0.31 (3)	0.44 (5)	0.31 (4)	−0.05 (4)	0.09 (3)	0.00 (4)
C94D	0.22 (3)	0.43 (4)	0.31 (4)	−0.12 (3)	0.10 (3)	0.04 (4)
C95D	0.20 (3)	0.40 (4)	0.31 (4)	−0.09 (3)	0.04 (3)	0.04 (3)
C90E	0.35 (4)	0.25 (3)	0.34 (4)	0.01 (3)	0.14 (3)	0.02 (4)
C91E	0.39 (4)	0.25 (3)	0.36 (4)	−0.01 (4)	0.05 (4)	−0.02 (4)
C92E	0.40 (4)	0.24 (3)	0.33 (4)	−0.07 (4)	0.04 (3)	−0.12 (3)
C93E	0.35 (4)	0.26 (3)	0.33 (4)	−0.10 (3)	0.12 (3)	−0.12 (3)
C94E	0.34 (4)	0.34 (4)	0.34 (4)	−0.09 (4)	0.18 (3)	−0.02 (3)
C95E	0.33 (4)	0.34 (4)	0.34 (4)	−0.05 (3)	0.20 (3)	0.02 (4)
C90F	0.65 (5)	0.80 (6)	0.60 (5)	−0.20 (4)	0.50 (4)	0.10 (4)
C91F	0.68 (5)	0.78 (6)	0.65 (5)	−0.18 (4)	0.41 (5)	0.10 (4)
C92F	0.68 (5)	0.80 (6)	0.67 (5)	−0.14 (5)	0.40 (5)	0.10 (4)
C93F	0.70 (6)	0.83 (6)	0.68 (5)	−0.14 (5)	0.40 (5)	0.10 (4)
C94F	0.68 (5)	0.82 (6)	0.64 (5)	−0.17 (5)	0.46 (4)	0.12 (4)
C95F	0.64 (5)	0.81 (6)	0.60 (5)	−0.20 (4)	0.50 (4)	0.12 (4)

Geometric parameters (Å, º)

Zn1—N161^i	2.070 (4)	C302—H302	0.9500
Zn1—N101	2.074 (4)	C303—C304	1.26 (4)
Zn1—I12B	2.480 (5)	C303—H303	0.9500
Zn1—I11A	2.520 (5)	C304—C305	1.47 (4)
Zn1—I11B	2.558 (6)	C304—H304	0.9500
Zn1—I12A	2.591 (4)	C305—C306	1.49 (3)
Zn3—N151^ii	2.055 (4)	C305—H305	0.9500
Zn3—N121	2.077 (3)	C306—H306	0.9500
Zn3—I31A	2.506 (4)	C307—C308	1.29 (3)
Zn3—I32B	2.521 (6)	C307—H307	0.9500
Zn3—I32A	2.558 (3)	C308—C309	1.43 (3)
Zn3—I31B	2.625 (9)	C308—H308	0.9500
N101—C102	1.325 (6)	C309—O310	1.28 (3)
N101—C106	1.338 (7)	C309—H309	0.9500
C102—C103	1.391 (6)	C90A—C95A	1.53 (2)
C102—H102	0.9500	C90A—C91A	1.55 (2)
C103—C104	1.394 (6)	C90A—H90A	0.9900
C103—H103	0.9500	C90A—H90B	0.9900
C104—C105	1.373 (6)	C91A—C92A	1.54 (2)
C104—C131	1.481 (6)	C91A—H91A	0.9900
C105—C106	1.374 (7)	C91A—H91B	0.9900
C105—H105	0.9500	C92A—C93A	1.53 (2)
C106—H106	0.9500	C92A—H92A	0.9900
N111—C116	1.333 (7)	C92A—H92B	0.9900
N111—C112	1.340 (7)	C93A—C94A	1.54 (2)
N111—Zn2B	2.053 (11)	C93A—H93A	0.9900
N111—Zn2A	2.069 (7)	C93A—H93B	0.9900
C112—C113	1.385 (7)	C94A—C95A	1.54 (2)
C112—H112	0.9500	C94A—H94A	0.9900
C113—C114	1.384 (6)	C94A—H94B	0.9900
C113—H113	0.9500	C95A—H95A	0.9900
C114—C115	1.390 (7)	C95A—H95B	0.9900
C114—C133	1.490 (6)	C90B—C91B	1.499 (19)
C115—C116	1.378 (7)	C90B—C95B	1.505 (19)
C115—H115	0.9500	C90B—H90C	0.9900
C116—H116	0.9500	C90B—H90D	0.9900
N121—C122	1.332 (6)	C91B—C92B	1.522 (19)
N121—C126	1.344 (6)	C91B—H91C	0.9900
C122—C123	1.384 (6)	C91B—H91D	0.9900
C122—H122	0.9500	C92B—C93B	1.53 (2)
C123—C124	1.377 (6)	C92B—H92C	0.9900
C123—H123	0.9500	C92B—H92D	0.9900
C124—C125	1.384 (7)	C93B—C94B	1.55 (2)
C124—C135	1.493 (5)	C93B—H93C	0.9900
C125—C126	1.372 (6)	C93B—H93D	0.9900
C125—H125	0.9500	C94B—C95B	1.507 (19)
C126—H126	0.9500	C94B—H94C	0.9900
C131—N136	1.333 (6)	C94B—H94D	0.9900
C131—N132	1.335 (6)	C95B—H95C	0.9900
N132—C133	1.325 (6)	C95B—H95D	0.9900
C133—N134	1.350 (6)	C90C—C91C	1.510 (19)
N134—C135	1.329 (6)	C90C—C95C	1.514 (18)
C135—N136	1.339 (6)	C90C—H90E	0.9900
N141—C142	1.319 (9)	C90C—H90F	0.9900
N141—C146	1.335 (7)	C91C—C92C	1.482 (19)
N141—Zn2A	2.044 (7)	C91C—H91E	0.9900
N141—Zn2B	2.113 (12)	C91C—H91F	0.9900
C142—C143	1.367 (10)	C92C—C93C	1.479 (18)
C142—H142	0.9500	C92C—H92E	0.9900
C143—C144	1.382 (7)	C92C—H92F	0.9900
C143—H143	0.9500	C93C—C94C	1.506 (18)
C144—C145	1.367 (8)	C93C—H93E	0.9900
C144—C171	1.481 (7)	C93C—H93F	0.9900
C145—C146	1.396 (8)	C94C—C95C	1.483 (18)
C145—H145	0.9500	C94C—H94E	0.9900
C146—H146	0.9500	C94C—H94F	0.9900
N151—C152	1.320 (8)	C95C—H95E	0.9900
N151—C156	1.333 (7)	C95C—H95F	0.9900
N151—Zn3^iii	2.055 (4)	C90D—C91D	1.55 (2)
C152—C153	1.374 (10)	C90D—C95D	1.57 (2)
C152—H152	0.9500	C90D—H90G	0.9900
C153—C154	1.386 (7)	C90D—H90H	0.9900
C153—H153	0.9500	C91D—C92D	1.54 (2)
C154—C155	1.390 (8)	C91D—H91G	0.9900
C154—C173	1.472 (7)	C91D—H91H	0.9900
C155—C156	1.375 (9)	C92D—C93D	1.55 (2)
C155—H155	0.9500	C92D—H92G	0.9900
C156—H156	0.9500	C92D—H92H	0.9900
N161—C162	1.344 (8)	C93D—C94D	1.56 (2)
N161—C166	1.347 (7)	C93D—H93G	0.9900
N161—Zn1^iv	2.070 (4)	C93D—H93H	0.9900
C162—C163	1.374 (7)	C94D—C95D	1.55 (2)
C162—H162	0.9500	C94D—H94G	0.9900
C163—C164	1.395 (7)	C94D—H94H	0.9900
C163—H163	0.9500	C95D—H95G	0.9900
C164—C165	1.381 (8)	C95D—H95H	0.9900
C164—C175	1.486 (6)	C90E—C95E	1.54 (2)
C165—C166	1.376 (6)	C90E—C91E	1.58 (2)
C165—H165	0.9500	C90E—H90I	0.9900
C166—H166	0.9500	C90E—H90J	0.9900
C171—N172	1.325 (7)	C91E—C92E	1.54 (2)
C171—N176	1.331 (6)	C91E—H91I	0.9900
N172—C173	1.330 (6)	C91E—H91J	0.9900
C173—N174	1.332 (6)	C92E—C93E	1.56 (2)
N174—C175	1.324 (7)	C92E—H92I	0.9900
C175—N176	1.339 (6)	C92E—H92J	0.9900
Zn2A—I21A	2.525 (4)	C93E—C94E	1.54 (2)
Zn2A—I22A	2.537 (5)	C93E—H93I	0.9900
Zn2B—I21B	2.543 (9)	C93E—H93J	0.9900
Zn2B—I22B	2.559 (9)	C94E—C95E	1.58 (2)
C201—C202	1.341 (18)	C94E—H94I	0.9900
C201—C206	1.39 (2)	C94E—H94J	0.9900
C201—C207	1.62 (2)	C95E—H95I	0.9900
C202—C203	1.42 (2)	C95E—H95J	0.9900
C202—H202	0.9500	C90F—C91F	1.53 (2)
C203—C204	1.38 (2)	C90F—C95F	1.54 (2)
C203—H203	0.9500	C90F—H90K	0.9900
C204—C205	1.48 (2)	C90F—H90L	0.9900
C204—H204	0.9500	C91F—C92F	1.53 (2)
C205—C206	1.43 (3)	C91F—H91K	0.9900
C205—H205	0.9500	C91F—H91L	0.9900
C206—H206	0.9500	C92F—C93F	1.55 (2)
C207—C208	1.34 (2)	C92F—H92K	0.9900
C207—H207	0.9500	C92F—H92L	0.9900
C208—C209	1.63 (3)	C93F—C94F	1.55 (2)
C208—H208	0.9500	C93F—H93K	0.9900
C209—O21A	1.17 (3)	C93F—H93L	0.9900
C209—O21B	1.20 (4)	C94F—C95F	1.54 (2)
C209—H209	0.9500	C94F—H94K	0.9900
C301—C302	1.46 (3)	C94F—H94L	0.9900
C301—C307	1.49 (3)	C95F—H95K	0.9900
C301—C306	1.50 (3)	C95F—H95L	0.9900
C302—C303	1.25 (3)
N161^i—Zn1—N101	97.16 (15)	C309—C308—H308	122.3
N161^i—Zn1—I12B	109.37 (19)	O310—C309—C308	116 (2)
N101—Zn1—I12B	104.57 (19)	O310—C309—H309	122.2
N161^i—Zn1—I11A	107.93 (17)	C308—C309—H309	122.2
N101—Zn1—I11A	112.27 (16)	C95A—C90A—C91A	111 (2)
N161^i—Zn1—I11B	104.81 (19)	C95A—C90A—H90A	109.5
N101—Zn1—I11B	106.1 (3)	C91A—C90A—H90A	109.5
I12B—Zn1—I11B	130.05 (18)	C95A—C90A—H90B	109.5
N161^i—Zn1—I12A	106.99 (18)	C91A—C90A—H90B	109.5
N101—Zn1—I12A	101.63 (17)	H90A—C90A—H90B	108.1
I11A—Zn1—I12A	126.81 (14)	C92A—C91A—C90A	108 (3)
N151^ii—Zn3—N121	99.94 (16)	C92A—C91A—H91A	110.2
N151^ii—Zn3—I31A	106.45 (15)	C90A—C91A—H91A	110.2
N121—Zn3—I31A	112.18 (17)	C92A—C91A—H91B	110.2
N151^ii—Zn3—I32B	111.1 (3)	C90A—C91A—H91B	110.2
N121—Zn3—I32B	106.31 (17)	H91A—C91A—H91B	108.5
N151^ii—Zn3—I32A	106.80 (17)	C93A—C92A—C91A	110 (3)
N121—Zn3—I32A	105.89 (13)	C93A—C92A—H92A	109.8
I31A—Zn3—I32A	123.06 (13)	C91A—C92A—H92A	109.8
N151^ii—Zn3—I31B	108.2 (2)	C93A—C92A—H92B	109.8
N121—Zn3—I31B	106.6 (3)	C91A—C92A—H92B	109.8
I32B—Zn3—I31B	122.2 (3)	H92A—C92A—H92B	108.2
C102—N101—C106	118.9 (4)	C92A—C93A—C94A	110 (2)
C102—N101—Zn1	123.7 (3)	C92A—C93A—H93A	109.7
C106—N101—Zn1	117.2 (3)	C94A—C93A—H93A	109.7
N101—C102—C103	122.1 (4)	C92A—C93A—H93B	109.7
N101—C102—H102	119.0	C94A—C93A—H93B	109.7
C103—C102—H102	119.0	H93A—C93A—H93B	108.2
C102—C103—C104	118.4 (4)	C93A—C94A—C95A	109 (3)
C102—C103—H103	120.8	C93A—C94A—H94A	110.0
C104—C103—H103	120.8	C95A—C94A—H94A	110.0
C105—C104—C103	119.2 (4)	C93A—C94A—H94B	110.0
C105—C104—C131	119.7 (4)	C95A—C94A—H94B	110.0
C103—C104—C131	121.1 (4)	H94A—C94A—H94B	108.4
C104—C105—C106	118.6 (5)	C90A—C95A—C94A	109 (3)
C104—C105—H105	120.7	C90A—C95A—H95A	109.9
C106—C105—H105	120.7	C94A—C95A—H95A	109.9
N101—C106—C105	122.8 (4)	C90A—C95A—H95B	109.9
N101—C106—H106	118.6	C94A—C95A—H95B	109.9
C105—C106—H106	118.6	H95A—C95A—H95B	108.3
C116—N111—C112	118.4 (4)	C91B—C90B—C95B	121 (2)
C116—N111—Zn2B	127.4 (5)	C91B—C90B—H90C	107.0
C112—N111—Zn2B	113.8 (5)	C95B—C90B—H90C	107.0
C116—N111—Zn2A	119.6 (4)	C91B—C90B—H90D	107.0
C112—N111—Zn2A	122.0 (4)	C95B—C90B—H90D	107.0
N111—C112—C113	123.1 (4)	H90C—C90B—H90D	106.7
N111—C112—H112	118.4	C90B—C91B—C92B	116 (2)
C113—C112—H112	118.4	C90B—C91B—H91C	108.4
C114—C113—C112	118.3 (5)	C92B—C91B—H91C	108.4
C114—C113—H113	120.8	C90B—C91B—H91D	108.4
C112—C113—H113	120.8	C92B—C91B—H91D	108.4
C113—C114—C115	118.3 (4)	H91C—C91B—H91D	107.4
C113—C114—C133	121.9 (4)	C91B—C92B—C93B	107 (2)
C115—C114—C133	119.7 (4)	C91B—C92B—H92C	110.3
C116—C115—C114	119.8 (5)	C93B—C92B—H92C	110.3
C116—C115—H115	120.1	C91B—C92B—H92D	110.3
C114—C115—H115	120.1	C93B—C92B—H92D	110.3
N111—C116—C115	122.0 (5)	H92C—C92B—H92D	108.6
N111—C116—H116	119.0	C92B—C93B—C94B	110 (3)
C115—C116—H116	119.0	C92B—C93B—H93C	109.6
C122—N121—C126	118.2 (4)	C94B—C93B—H93C	109.6
C122—N121—Zn3	123.7 (3)	C92B—C93B—H93D	109.6
C126—N121—Zn3	118.0 (3)	C94B—C93B—H93D	109.6
N121—C122—C123	122.3 (4)	H93C—C93B—H93D	108.1
N121—C122—H122	118.8	C95B—C94B—C93B	109 (2)
C123—C122—H122	118.8	C95B—C94B—H94C	109.8
C124—C123—C122	119.2 (4)	C93B—C94B—H94C	109.8
C124—C123—H123	120.4	C95B—C94B—H94D	109.8
C122—C123—H123	120.4	C93B—C94B—H94D	109.8
C123—C124—C125	118.4 (4)	H94C—C94B—H94D	108.2
C123—C124—C135	122.3 (4)	C90B—C95B—C94B	113 (2)
C125—C124—C135	119.2 (4)	C90B—C95B—H95C	108.9
C126—C125—C124	119.1 (4)	C94B—C95B—H95C	108.9
C126—C125—H125	120.4	C90B—C95B—H95D	108.9
C124—C125—H125	120.4	C94B—C95B—H95D	108.9
N121—C126—C125	122.5 (5)	H95C—C95B—H95D	107.8
N121—C126—H126	118.7	C91C—C90C—C95C	102.6 (19)
C125—C126—H126	118.7	C91C—C90C—H90E	111.3
N136—C131—N132	124.8 (4)	C95C—C90C—H90E	111.3
N136—C131—C104	117.0 (4)	C91C—C90C—H90F	111.3
N132—C131—C104	118.2 (4)	C95C—C90C—H90F	111.3
C133—N132—C131	114.7 (4)	H90E—C90C—H90F	109.2
N132—C133—N134	126.0 (4)	C92C—C91C—C90C	116 (2)
N132—C133—C114	116.1 (4)	C92C—C91C—H91E	108.3
N134—C133—C114	117.9 (4)	C90C—C91C—H91E	108.3
C135—N134—C133	113.6 (4)	C92C—C91C—H91F	108.3
N134—C135—N136	125.5 (4)	C90C—C91C—H91F	108.3
N134—C135—C124	119.2 (4)	H91E—C91C—H91F	107.4
N136—C135—C124	115.2 (4)	C93C—C92C—C91C	121 (2)
C131—N136—C135	115.0 (4)	C93C—C92C—H92E	107.0
C142—N141—C146	118.0 (5)	C91C—C92C—H92E	107.0
C142—N141—Zn2A	115.9 (4)	C93C—C92C—H92F	107.0
C146—N141—Zn2A	126.1 (4)	C91C—C92C—H92F	107.0
C142—N141—Zn2B	125.1 (5)	H92E—C92C—H92F	106.8
C146—N141—Zn2B	116.7 (6)	C92C—C93C—C94C	114.5 (19)
N141—C142—C143	123.0 (6)	C92C—C93C—H93E	108.6
N141—C142—H142	118.5	C94C—C93C—H93E	108.6
C143—C142—H142	118.5	C92C—C93C—H93F	108.6
C142—C143—C144	119.7 (6)	C94C—C93C—H93F	108.6
C142—C143—H143	120.2	H93E—C93C—H93F	107.6
C144—C143—H143	120.2	C95C—C94C—C93C	116.7 (19)
C145—C144—C143	117.9 (5)	C95C—C94C—H94E	108.1
C145—C144—C171	121.6 (4)	C93C—C94C—H94E	108.1
C143—C144—C171	120.3 (5)	C95C—C94C—H94F	108.1
C144—C145—C146	119.1 (5)	C93C—C94C—H94F	108.1
C144—C145—H145	120.5	H94E—C94C—H94F	107.3
C146—C145—H145	120.5	C94C—C95C—C90C	112.8 (19)
N141—C146—C145	122.2 (6)	C94C—C95C—H95E	109.0
N141—C146—H146	118.9	C90C—C95C—H95E	109.0
C145—C146—H146	118.9	C94C—C95C—H95F	109.0
C152—N151—C156	117.6 (5)	C90C—C95C—H95F	109.0
C152—N151—Zn3^iii	119.9 (4)	H95E—C95C—H95F	107.8
C156—N151—Zn3^iii	122.5 (4)	C91D—C90D—C95D	101 (2)
N151—C152—C153	123.8 (5)	C91D—C90D—H90G	111.6
N151—C152—H152	118.1	C95D—C90D—H90G	111.6
C153—C152—H152	118.1	C91D—C90D—H90H	111.6
C152—C153—C154	118.9 (5)	C95D—C90D—H90H	111.6
C152—C153—H153	120.6	H90G—C90D—H90H	109.4
C154—C153—H153	120.6	C92D—C91D—C90D	101 (2)
C153—C154—C155	117.4 (5)	C92D—C91D—H91G	111.6
C153—C154—C173	121.8 (5)	C90D—C91D—H91G	111.6
C155—C154—C173	120.7 (4)	C92D—C91D—H91H	111.6
C156—C155—C154	119.4 (5)	C90D—C91D—H91H	111.6
C156—C155—H155	120.3	H91G—C91D—H91H	109.4
C154—C155—H155	120.3	C91D—C92D—C93D	108 (2)
N151—C156—C155	122.7 (5)	C91D—C92D—H92G	110.2
N151—C156—H156	118.6	C93D—C92D—H92G	110.2
C155—C156—H156	118.6	C91D—C92D—H92H	110.2
C162—N161—C166	118.1 (4)	C93D—C92D—H92H	110.2
C162—N161—Zn1^iv	118.7 (3)	H92G—C92D—H92H	108.5
C166—N161—Zn1^iv	123.1 (4)	C92D—C93D—C94D	110 (3)
N161—C162—C163	123.3 (5)	C92D—C93D—H93G	109.6
N161—C162—H162	118.3	C94D—C93D—H93G	109.6
C163—C162—H162	118.3	C92D—C93D—H93H	109.6
C162—C163—C164	118.2 (6)	C94D—C93D—H93H	109.6
C162—C163—H163	120.9	H93G—C93D—H93H	108.1
C164—C163—H163	120.9	C95D—C94D—C93D	102 (2)
C165—C164—C163	118.7 (4)	C95D—C94D—H94G	111.4
C165—C164—C175	121.5 (4)	C93D—C94D—H94G	111.4
C163—C164—C175	119.8 (5)	C95D—C94D—H94H	111.4
C166—C165—C164	119.7 (5)	C93D—C94D—H94H	111.4
C166—C165—H165	120.2	H94G—C94D—H94H	109.3
C164—C165—H165	120.2	C94D—C95D—C90D	102 (2)
N161—C166—C165	122.0 (5)	C94D—C95D—H95G	111.3
N161—C166—H166	119.0	C90D—C95D—H95G	111.3
C165—C166—H166	119.0	C94D—C95D—H95H	111.3
N172—C171—N176	125.9 (4)	C90D—C95D—H95H	111.3
N172—C171—C144	116.8 (4)	H95G—C95D—H95H	109.2
N176—C171—C144	117.4 (5)	C95E—C90E—C91E	106 (3)
C171—N172—C173	114.3 (4)	C95E—C90E—H90I	110.5
N172—C173—N174	125.6 (5)	C91E—C90E—H90I	110.5
N172—C173—C154	117.2 (4)	C95E—C90E—H90J	110.5
N174—C173—C154	117.2 (4)	C91E—C90E—H90J	110.5
C175—N174—C173	114.4 (4)	H90I—C90E—H90J	108.7
N174—C175—N176	125.5 (4)	C92E—C91E—C90E	103 (2)
N174—C175—C164	117.1 (4)	C92E—C91E—H91I	111.3
N176—C175—C164	117.4 (4)	C90E—C91E—H91I	111.3
C171—N176—C175	114.1 (4)	C92E—C91E—H91J	111.3
N141—Zn2A—N111	102.4 (3)	C90E—C91E—H91J	111.3
N141—Zn2A—I21A	106.1 (3)	H91I—C91E—H91J	109.2
N111—Zn2A—I21A	102.7 (2)	C91E—C92E—C93E	105 (2)
N141—Zn2A—I22A	107.6 (2)	C91E—C92E—H92I	110.8
N111—Zn2A—I22A	109.3 (2)	C93E—C92E—H92I	110.8
I21A—Zn2A—I22A	126.3 (2)	C91E—C92E—H92J	110.8
N111—Zn2B—N141	100.6 (5)	C93E—C92E—H92J	110.8
N111—Zn2B—I21B	112.4 (5)	H92I—C92E—H92J	108.9
N141—Zn2B—I21B	112.0 (5)	C94E—C93E—C92E	107 (3)
N111—Zn2B—I22B	101.8 (4)	C94E—C93E—H93I	110.2
N141—Zn2B—I22B	104.3 (4)	C92E—C93E—H93I	110.2
I21B—Zn2B—I22B	123.1 (4)	C94E—C93E—H93J	110.2
C202—C201—C206	123 (2)	C92E—C93E—H93J	110.2
C202—C201—C207	115.0 (17)	H93I—C93E—H93J	108.5
C206—C201—C207	122.0 (13)	C93E—C94E—C95E	104 (2)
C201—C202—C203	117 (2)	C93E—C94E—H94I	111.0
C201—C202—H202	121.5	C95E—C94E—H94I	111.0
C203—C202—H202	121.5	C93E—C94E—H94J	111.0
C204—C203—C202	127.1 (18)	C95E—C94E—H94J	111.0
C204—C203—H203	116.4	H94I—C94E—H94J	109.0
C202—C203—H203	116.4	C90E—C95E—C94E	102 (2)
C203—C204—C205	113 (2)	C90E—C95E—H95I	111.3
C203—C204—H204	123.6	C94E—C95E—H95I	111.3
C205—C204—H204	123.6	C90E—C95E—H95J	111.3
C206—C205—C204	121 (2)	C94E—C95E—H95J	111.3
C206—C205—H205	119.7	H95I—C95E—H95J	109.2
C204—C205—H205	119.7	C91F—C90F—C95F	118 (3)
C201—C206—C205	119.2 (16)	C91F—C90F—H90K	107.8
C201—C206—H206	120.4	C95F—C90F—H90K	107.8
C205—C206—H206	120.4	C91F—C90F—H90L	107.8
C208—C207—C201	119.3 (18)	C95F—C90F—H90L	107.8
C208—C207—H207	120.3	H90K—C90F—H90L	107.1
C201—C207—H207	120.3	C92F—C91F—C90F	114 (3)
C207—C208—C209	112 (2)	C92F—C91F—H91K	108.8
C207—C208—H208	124.1	C90F—C91F—H91K	108.8
C209—C208—H208	124.1	C92F—C91F—H91L	108.8
O21A—C209—C208	121 (2)	C90F—C91F—H91L	108.8
O21B—C209—C208	110 (4)	H91K—C91F—H91L	107.7
O21A—C209—H209	119.5	C91F—C92F—C93F	109 (2)
C208—C209—H209	119.5	C91F—C92F—H92K	109.8
C302—C301—C307	121 (2)	C93F—C92F—H92K	109.8
C302—C301—C306	124 (2)	C91F—C92F—H92L	109.8
C307—C301—C306	115 (3)	C93F—C92F—H92L	109.8
C303—C302—C301	113 (3)	H92K—C92F—H92L	108.3
C303—C302—H302	123.7	C94F—C93F—C92F	113 (3)
C301—C302—H302	123.7	C94F—C93F—H93K	108.9
C302—C303—C304	128 (3)	C92F—C93F—H93K	108.9
C302—C303—H303	115.9	C94F—C93F—H93L	108.9
C304—C303—H303	115.9	C92F—C93F—H93L	108.9
C303—C304—C305	131 (2)	H93K—C93F—H93L	107.7
C303—C304—H304	114.6	C95F—C94F—C93F	111 (3)
C305—C304—H304	114.6	C95F—C94F—H94K	109.5
C304—C305—C306	107 (3)	C93F—C94F—H94K	109.5
C304—C305—H305	126.3	C95F—C94F—H94L	109.5
C306—C305—H305	126.3	C93F—C94F—H94L	109.5
C305—C306—C301	117 (3)	H94K—C94F—H94L	108.1
C305—C306—H306	121.5	C90F—C95F—C94F	110 (2)
C301—C306—H306	121.5	C90F—C95F—H95K	109.7
C308—C307—C301	133 (3)	C94F—C95F—H95K	109.7
C308—C307—H307	113.7	C90F—C95F—H95L	109.7
C301—C307—H307	113.7	C94F—C95F—H95L	109.7
C307—C308—C309	115 (2)	H95K—C95F—H95L	108.2
C307—C308—H308	122.3
C106—N101—C102—C103	−0.2 (8)	C164—C165—C166—N161	0.6 (7)
Zn1—N101—C102—C103	174.4 (4)	C145—C144—C171—N172	−162.7 (5)
N101—C102—C103—C104	1.7 (8)	C143—C144—C171—N172	22.5 (8)
C102—C103—C104—C105	−1.0 (8)	C145—C144—C171—N176	18.1 (7)
C102—C103—C104—C131	178.0 (5)	C143—C144—C171—N176	−156.8 (6)
C103—C104—C105—C106	−1.1 (10)	N176—C171—N172—C173	1.5 (7)
C131—C104—C105—C106	179.9 (6)	C144—C171—N172—C173	−177.8 (4)
C102—N101—C106—C105	−2.1 (10)	C171—N172—C173—N174	3.2 (6)
Zn1—N101—C106—C105	−177.1 (6)	C171—N172—C173—C154	−178.5 (4)
C104—C105—C106—N101	2.7 (11)	C153—C154—C173—N172	−11.6 (7)
C116—N111—C112—C113	0.0 (9)	C155—C154—C173—N172	165.0 (5)
Zn2B—N111—C112—C113	173.3 (6)	C153—C154—C173—N174	166.8 (6)
Zn2A—N111—C112—C113	−179.3 (5)	C155—C154—C173—N174	−16.6 (7)
N111—C112—C113—C114	−0.8 (10)	N172—C173—N174—C175	−4.1 (6)
C112—C113—C114—C115	0.7 (8)	C154—C173—N174—C175	177.7 (4)
C112—C113—C114—C133	−179.5 (5)	C173—N174—C175—N176	0.3 (6)
C113—C114—C115—C116	0.0 (9)	C173—N174—C175—C164	177.8 (4)
C133—C114—C115—C116	−179.8 (5)	C165—C164—C175—N174	−162.5 (4)
C112—N111—C116—C115	0.7 (9)	C163—C164—C175—N174	18.8 (6)
Zn2B—N111—C116—C115	−171.5 (7)	C165—C164—C175—N176	15.2 (6)
Zn2A—N111—C116—C115	−179.9 (5)	C163—C164—C175—N176	−163.5 (5)
C114—C115—C116—N111	−0.7 (10)	N172—C171—N176—C175	−4.6 (6)
C126—N121—C122—C123	−1.3 (9)	C144—C171—N176—C175	174.6 (4)
Zn3—N121—C122—C123	178.9 (4)	N174—C175—N176—C171	3.6 (6)
N121—C122—C123—C124	−1.4 (9)	C164—C175—N176—C171	−173.9 (4)
C122—C123—C124—C125	3.2 (9)	C206—C201—C202—C203	1 (2)
C122—C123—C124—C135	−173.8 (5)	C207—C201—C202—C203	179.2 (12)
C123—C124—C125—C126	−2.4 (9)	C201—C202—C203—C204	1 (3)
C135—C124—C125—C126	174.7 (6)	C202—C203—C204—C205	−3 (3)
C122—N121—C126—C125	2.1 (10)	C203—C204—C205—C206	2 (3)
Zn3—N121—C126—C125	−178.0 (5)	C202—C201—C206—C205	−1 (2)
C124—C125—C126—N121	−0.2 (11)	C207—C201—C206—C205	−179.7 (15)
C105—C104—C131—N136	6.9 (8)	C204—C205—C206—C201	0 (3)
C103—C104—C131—N136	−172.2 (5)	C202—C201—C207—C208	173.3 (13)
C105—C104—C131—N132	−174.3 (6)	C206—C201—C207—C208	−8.1 (19)
C103—C104—C131—N132	6.6 (8)	C201—C207—C208—C209	176.1 (11)
N136—C131—N132—C133	−2.5 (8)	C207—C208—C209—O21A	−169.5 (19)
C104—C131—N132—C133	178.8 (5)	C207—C208—C209—O21B	−8 (3)
C131—N132—C133—N134	4.6 (8)	C307—C301—C302—C303	175.8 (19)
C131—N132—C133—C114	−176.3 (4)	C306—C301—C302—C303	−2 (3)
C113—C114—C133—N132	172.3 (5)	C301—C302—C303—C304	2 (3)
C115—C114—C133—N132	−7.9 (7)	C302—C303—C304—C305	−2 (4)
C113—C114—C133—N134	−8.6 (8)	C303—C304—C305—C306	1 (4)
C115—C114—C133—N134	171.2 (5)	C304—C305—C306—C301	−1 (3)
N132—C133—N134—C135	−1.0 (8)	C302—C301—C306—C305	2 (4)
C114—C133—N134—C135	180.0 (4)	C307—C301—C306—C305	−176 (2)
C133—N134—C135—N136	−5.4 (8)	C302—C301—C307—C308	−177 (2)
C133—N134—C135—C124	172.2 (4)	C306—C301—C307—C308	1 (4)
C123—C124—C135—N134	−7.8 (8)	C301—C307—C308—C309	171 (2)
C125—C124—C135—N134	175.2 (5)	C307—C308—C309—O310	−177 (3)
C123—C124—C135—N136	170.1 (5)	C95A—C90A—C91A—C92A	−22 (12)
C125—C124—C135—N136	−6.9 (7)	C90A—C91A—C92A—C93A	70 (6)
N132—C131—N136—C135	−3.0 (8)	C91A—C92A—C93A—C94A	−45 (11)
C104—C131—N136—C135	175.7 (4)	C92A—C93A—C94A—C95A	−22 (12)
N134—C135—N136—C131	7.3 (8)	C91A—C90A—C95A—C94A	−44 (11)
C124—C135—N136—C131	−170.4 (4)	C93A—C94A—C95A—C90A	69 (6)
C146—N141—C142—C143	−2.1 (13)	C95B—C90B—C91B—C92B	28 (5)
Zn2A—N141—C142—C143	177.6 (9)	C90B—C91B—C92B—C93B	18 (5)
Zn2B—N141—C142—C143	−177.1 (8)	C91B—C92B—C93B—C94B	−65 (4)
N141—C142—C143—C144	−1.1 (16)	C92B—C93B—C94B—C95B	67 (5)
C142—C143—C144—C145	4.4 (13)	C91B—C90B—C95B—C94B	−28 (6)
C142—C143—C144—C171	179.5 (8)	C93B—C94B—C95B—C90B	−18 (6)
C143—C144—C145—C146	−4.5 (9)	C95C—C90C—C91C—C92C	−55 (3)
C171—C144—C145—C146	−179.5 (5)	C90C—C91C—C92C—C93C	27 (5)
C142—N141—C146—C145	1.9 (10)	C91C—C92C—C93C—C94C	−5 (5)
Zn2A—N141—C146—C145	−177.7 (5)	C92C—C93C—C94C—C95C	16 (4)
Zn2B—N141—C146—C145	177.4 (6)	C93C—C94C—C95C—C90C	−50 (3)
C144—C145—C146—N141	1.4 (9)	C91C—C90C—C95C—C94C	67 (3)
C156—N151—C152—C153	−0.5 (11)	C95D—C90D—C91D—C92D	62 (5)
Zn3^iii—N151—C152—C153	179.7 (7)	C90D—C91D—C92D—C93D	12 (6)
N151—C152—C153—C154	−2.0 (13)	C91D—C92D—C93D—C94D	−73 (5)
C152—C153—C154—C155	2.5 (11)	C92D—C93D—C94D—C95D	44 (5)
C152—C153—C154—C173	179.2 (6)	C93D—C94D—C95D—C90D	30 (5)
C153—C154—C155—C156	−0.7 (9)	C91D—C90D—C95D—C94D	−93 (3)
C173—C154—C155—C156	−177.4 (5)	C95E—C90E—C91E—C92E	73 (5)
C152—N151—C156—C155	2.4 (10)	C90E—C91E—C92E—C93E	0 (6)
Zn3^iii—N151—C156—C155	−177.7 (5)	C91E—C92E—C93E—C94E	−70 (5)
C154—C155—C156—N151	−1.8 (10)	C92E—C93E—C94E—C95E	68 (5)
C166—N161—C162—C163	−0.7 (9)	C91E—C90E—C95E—C94E	−74 (4)
Zn1^iv—N161—C162—C163	−176.7 (5)	C93E—C94E—C95E—C90E	3 (5)
N161—C162—C163—C164	−0.2 (10)	C95F—C90F—C91F—C92F	−51 (9)
C162—C163—C164—C165	1.3 (9)	C90F—C91F—C92F—C93F	6 (12)
C162—C163—C164—C175	−180.0 (5)	C91F—C92F—C93F—C94F	50 (10)
C163—C164—C165—C166	−1.5 (7)	C92F—C93F—C94F—C95F	−65 (7)
C175—C164—C165—C166	179.8 (4)	C91F—C90F—C95F—C94F	37 (9)
C162—N161—C166—C165	0.5 (7)	C93F—C94F—C95F—C90F	19 (10)
Zn1^iv—N161—C166—C165	176.2 (3)

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

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
C102—H102···I32A^v	0.95	3.26	3.858 (6)	123
C102—H102···I32B^v	0.95	3.14	3.765 (8)	125
C105—H105···I22A^vi	0.95	3.29	3.753 (6)	112
C112—H112···I11A^vi	0.95	3.07	3.754 (6)	130
C112—H112···I11B^vi	0.95	3.12	3.790 (6)	129
C115—H115···I31A^v	0.95	3.20	3.864 (6)	128
C115—H115···I31B^v	0.95	3.26	3.900 (9)	126
C116—H116···I22A	0.95	3.13	3.790 (5)	128
C116—H116···I22B	0.95	3.08	3.692 (5)	124
C122—H122···I31B	0.95	3.29	3.886 (10)	123
C126—H126···I32A	0.95	3.06	3.697 (6)	126
C126—H126···I32B	0.95	3.11	3.716 (8)	123
C142—H142···I22A	0.95	3.31	3.815 (8)	116
C146—H146···I21A	0.95	3.17	3.779 (6)	124
C146—H146···I21B	0.95	3.15	3.846 (8)	131
C156—H156···I31A^iii	0.95	3.05	3.708 (8)	127
C156—H156···I31B^iii	0.95	3.19	3.850 (11)	128
C162—H162···I11B^iv	0.95	3.16	3.747 (7)	122
C163—H163···O21A	0.95	2.48	3.334 (17)	150
C165—H165···O310^vii	0.95	2.26	3.03 (2)	137
C166—H166···I12A^iv	0.95	3.16	3.811 (6)	127
C166—H166···I12B^iv	0.95	3.21	3.830 (6)	124
C208—H208···I21A^viii	0.95	3.23	4.18 (2)	174
C208—H208···I21B^viii	0.95	3.29	4.23 (2)	170

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

(Dimethyl_cubanedicarboxylate)

Crystal data

C120.90H108I11.99N24O12.59Zn5.99	Z = 2
Mr = 4012.53	F(000) = 3835
Triclinic, P1	Dx = 1.809 Mg m^−3
a = 14.8292 (6) Å	Cu Kα radiation, λ = 1.54184 Å
b = 17.9234 (7) Å	Cell parameters from 12515 reflections
c = 29.9062 (8) Å	θ = 4.1–72.5°
α = 96.836 (3)°	µ = 21.31 mm^−1
β = 93.529 (3)°	T = 100 K
γ = 110.142 (4)°	Block, yellow
V = 7364.6 (5) Å^3	0.25 × 0.10 × 0.08 mm

Data collection

SuperNova, Dual, Cu at zero, AtlasS2 diffractometer	29157 independent reflections
Radiation source: sealed X-ray tube, SuperNova (Cu) X-ray Source	20081 reflections with I > 2σ(I)
Mirror monochromator	Rint = 0.061
Detector resolution: 5.2332 pixels mm^-1	θmax = 74.6°, θmin = 3.4°
ω scans	h = −17→18
Absorption correction: gaussian CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) 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 = −21→22
Tmin = 0.065, Tmax = 0.315	l = −37→35
57508 measured reflections

Refinement

Refinement on F^2	Primary atom site location: iterative
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.130	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.439	H-atom parameters constrained
S = 1.57	w = 1/[σ^2(Fo^2) + (0.2P)^2] where P = (Fo^2 + 2Fc^2)/3
29157 reflections	(Δ/σ)max < 0.001
2083 parameters	Δρmax = 3.42 e Å^−3
1062 restraints	Δρmin = −2.97 e Å^−3

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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
Zn1	1.05321 (15)	1.34642 (16)	0.90657 (7)	0.0568 (6)
Zn2	0.72081 (18)	0.75356 (15)	0.56225 (10)	0.0674 (7)
Zn3	0.17624 (18)	1.15736 (18)	0.74141 (9)	0.0618 (6)
Zn4	−0.21770 (17)	0.34870 (14)	0.39974 (8)	0.0540 (5)
Zn6	0.46039 (18)	0.1741 (2)	0.21640 (10)	0.0726 (8)
I41	−0.20949 (11)	0.46472 (8)	0.35837 (4)	0.0683 (4)
I42	−0.35798 (8)	0.26340 (8)	0.43759 (5)	0.0629 (3)
I61	0.52856 (11)	0.25762 (16)	0.29362 (6)	0.1051 (7)
I62	0.47792 (14)	0.04063 (14)	0.18856 (7)	0.0979 (6)
N101	0.9433 (10)	1.2692 (9)	0.8590 (5)	0.055 (3)
C102	0.8720 (14)	1.2919 (12)	0.8456 (6)	0.063 (5)
H102	0.8745	1.3442	0.8576	0.076*
C103	0.7938 (15)	1.2448 (12)	0.8151 (8)	0.072 (6)
H103	0.7407	1.2615	0.8089	0.086*
C104	0.7953 (11)	1.1709 (10)	0.7932 (5)	0.050 (4)
C105	0.8734 (13)	1.1455 (12)	0.8072 (6)	0.058 (4)
H105	0.8769	1.0957	0.7942	0.069*
C106	0.9423 (12)	1.1967 (13)	0.8400 (6)	0.062 (5)
H106	0.9933	1.1801	0.8502	0.075*
N111	0.6959 (9)	0.8331 (8)	0.6108 (5)	0.055 (3)
C112	0.7580 (14)	0.8675 (11)	0.6489 (7)	0.062 (5)
H112	0.8113	0.8509	0.6549	0.075*
C113	0.7446 (13)	0.9264 (11)	0.6789 (7)	0.060 (4)
H113	0.7904	0.9515	0.7048	0.072*
C114	0.6650 (11)	0.9497 (10)	0.6720 (6)	0.051 (4)
C115	0.6022 (12)	0.9117 (12)	0.6330 (7)	0.062 (5)
H115	0.5467	0.9253	0.6266	0.075*
C116	0.6198 (14)	0.8550 (13)	0.6038 (8)	0.076 (6)
H116	0.5758	0.8302	0.5773	0.091*
N121	0.2967 (10)	1.1230 (10)	0.7381 (5)	0.055 (3)
C122	0.3726 (17)	1.1653 (16)	0.7668 (10)	0.094 (9)
H122	0.3672	1.2042	0.7900	0.112*
C123	0.4612 (16)	1.1546 (17)	0.7642 (10)	0.094 (9)
H123	0.5151	1.1847	0.7858	0.113*
C124	0.4690 (12)	1.1006 (10)	0.7303 (6)	0.051 (4)
C125	0.3912 (14)	1.0583 (13)	0.7015 (8)	0.071 (6)
H125	0.3950	1.0197	0.6777	0.086*
C126	0.3036 (15)	1.0705 (16)	0.7063 (8)	0.079 (6)
H126	0.2483	1.0395	0.6858	0.095*
C131	0.7168 (11)	1.1185 (10)	0.7595 (6)	0.050 (4)
N132	0.7256 (10)	1.0551 (8)	0.7351 (5)	0.052 (3)
C133	0.6515 (11)	1.0137 (9)	0.7041 (6)	0.048 (3)
N134	0.5690 (9)	1.0276 (9)	0.6983 (5)	0.051 (3)
C135	0.5653 (11)	1.0883 (11)	0.7271 (6)	0.054 (4)
N136	0.6372 (10)	1.1401 (8)	0.7565 (5)	0.052 (3)
N141	0.5867 (11)	0.6589 (9)	0.5536 (6)	0.059 (4)
C142	0.5293 (12)	0.6348 (10)	0.5152 (6)	0.053 (4)
H142	0.5472	0.6612	0.4897	0.064*
C143	0.4428 (13)	0.5707 (10)	0.5123 (6)	0.055 (4)
H143	0.4016	0.5535	0.4846	0.066*
C144	0.4156 (11)	0.5315 (8)	0.5488 (6)	0.047 (3)
C145	0.4760 (16)	0.5594 (12)	0.5887 (8)	0.069 (5)
H145	0.4603	0.5337	0.6146	0.082*
C146	0.5613 (16)	0.6263 (15)	0.5906 (8)	0.080 (7)
H146	0.6010	0.6485	0.6185	0.095*
N151	−0.0949 (11)	0.3807 (9)	0.4451 (5)	0.058 (3)
C152	−0.0091 (13)	0.4419 (10)	0.4418 (6)	0.050 (3)
H152	−0.0089	0.4789	0.4216	0.061*
C153	0.0737 (13)	0.4508 (10)	0.4661 (6)	0.053 (4)
H153	0.1316	0.4921	0.4616	0.063*
C154	0.0761 (12)	0.4002 (10)	0.4981 (6)	0.050 (3)
C155	−0.0113 (13)	0.3386 (11)	0.5032 (7)	0.061 (5)
H155	−0.0136	0.3022	0.5241	0.074*
C156	−0.0951 (16)	0.3333 (14)	0.4757 (9)	0.083 (8)
H156	−0.1548	0.2935	0.4796	0.099*
N161	0.1961 (12)	0.2205 (11)	0.6868 (5)	0.060 (4)
C162	0.2676 (16)	0.2830 (13)	0.6899 (7)	0.066 (5)
H162	0.3122	0.2977	0.7165	0.079*
C163	0.2861 (17)	0.3324 (14)	0.6571 (8)	0.074 (6)
H163	0.3405	0.3810	0.6615	0.088*
C164	0.2214 (11)	0.3089 (9)	0.6160 (6)	0.049 (3)
C165	0.1414 (14)	0.2397 (12)	0.6128 (6)	0.062 (5)
H165	0.0948	0.2227	0.5869	0.074*
C166	0.1310 (14)	0.1955 (13)	0.6486 (6)	0.067 (5)
H166	0.0774	0.1467	0.6465	0.081*
C171	0.3216 (11)	0.4650 (9)	0.5483 (6)	0.045 (3)
N172	0.2483 (10)	0.4626 (8)	0.5206 (5)	0.051 (3)
C173	0.1627 (12)	0.4037 (10)	0.5259 (6)	0.054 (4)
N174	0.1532 (10)	0.3527 (8)	0.5542 (5)	0.050 (3)
C175	0.2338 (12)	0.3614 (9)	0.5807 (6)	0.051 (4)
N176	0.3193 (10)	0.4153 (8)	0.5784 (5)	0.051 (3)
N201	−0.1821 (11)	0.2720 (10)	0.3533 (6)	0.063 (4)
C202	−0.2493 (14)	0.2069 (14)	0.3290 (8)	0.072 (5)
H202	−0.3138	0.1903	0.3365	0.086*
C203	−0.2255 (15)	0.1627 (14)	0.2922 (8)	0.075 (6)
H203	−0.2750	0.1191	0.2739	0.090*
C204	−0.1324 (11)	0.1819 (11)	0.2828 (6)	0.052 (4)
C205	−0.0650 (14)	0.2518 (17)	0.3075 (10)	0.096 (9)
H205	−0.0003	0.2706	0.3001	0.115*
C206	−0.0915 (15)	0.2927 (19)	0.3419 (9)	0.099 (10)
H206	−0.0434	0.3388	0.3590	0.119*
N211	−0.3549 (15)	−0.1234 (11)	0.0838 (9)	0.092 (7)
C212	−0.2652 (17)	−0.1237 (13)	0.0864 (10)	0.084 (8)
H212	−0.2499	−0.1598	0.0649	0.101*
C213	−0.1913 (14)	−0.0720 (11)	0.1201 (8)	0.066 (5)
H213	−0.1280	−0.0739	0.1219	0.079*
C214	−0.2153 (14)	−0.0184 (14)	0.1504 (7)	0.066 (5)
C215	−0.3108 (15)	−0.0182 (14)	0.1480 (10)	0.080 (6)
H215	−0.3283	0.0180	0.1684	0.097*
C216	−0.3777 (17)	−0.0729 (15)	0.1146 (10)	0.085 (7)
H216	−0.4427	−0.0751	0.1132	0.102*
N221	0.3140 (10)	0.1570 (11)	0.2098 (6)	0.063 (4)
C222	0.2512 (13)	0.0997 (13)	0.1804 (7)	0.060 (4)
H222	0.2738	0.0660	0.1607	0.072*
C223	0.1530 (14)	0.0867 (13)	0.1768 (7)	0.063 (4)
H223	0.1098	0.0465	0.1542	0.076*
C224	0.1200 (12)	0.1315 (11)	0.2057 (6)	0.053 (4)
C225	0.1869 (13)	0.1977 (13)	0.2368 (7)	0.062 (4)
H225	0.1666	0.2331	0.2565	0.075*
C226	0.2826 (12)	0.2060 (13)	0.2360 (7)	0.063 (5)
H226	0.3293	0.2499	0.2554	0.076*
C231	−0.1035 (11)	0.1377 (10)	0.2454 (6)	0.052 (4)
N232	−0.0095 (10)	0.1602 (10)	0.2408 (5)	0.057 (3)
C233	0.0146 (13)	0.1160 (11)	0.2088 (5)	0.053 (4)
N234	−0.0479 (10)	0.0565 (10)	0.1778 (5)	0.054 (3)
C235	−0.1424 (13)	0.0401 (12)	0.1843 (6)	0.057 (4)
N236	−0.1724 (10)	0.0793 (10)	0.2182 (5)	0.057 (4)
N241	0.5130 (11)	0.2438 (14)	0.1677 (6)	0.076 (5)
C242	0.583 (2)	0.2322 (18)	0.1419 (12)	0.097 (10)
H242	0.6031	0.1884	0.1457	0.117*
C243	0.6226 (19)	0.2794 (17)	0.1121 (11)	0.096 (9)
H243	0.6745	0.2723	0.0972	0.115*
C244	0.5882 (12)	0.3387 (11)	0.1030 (6)	0.057 (4)
C245	0.5202 (16)	0.3494 (13)	0.1277 (7)	0.071 (6)
H245	0.4973	0.3917	0.1232	0.085*
C246	0.4832 (19)	0.3017 (14)	0.1586 (8)	0.079 (7)
H246	0.4334	0.3105	0.1745	0.095*
N251	0.9624 (9)	0.3827 (9)	−0.0518 (4)	0.048 (3)
C252	0.9385 (13)	0.4466 (12)	−0.0553 (6)	0.059 (4)
H252	0.9729	0.4834	−0.0741	0.071*
C253	0.8685 (13)	0.4626 (11)	−0.0339 (6)	0.056 (4)
H253	0.8542	0.5094	−0.0375	0.068*
C254	0.8182 (12)	0.4097 (10)	−0.0067 (5)	0.053 (4)
C255	0.8444 (13)	0.3450 (12)	−0.0007 (6)	0.056 (4)
H255	0.8135	0.3092	0.0193	0.067*
C256	0.9165 (11)	0.3327 (11)	−0.0241 (5)	0.049 (3)
H256	0.9340	0.2874	−0.0205	0.058*
N261	0.5771 (16)	0.7060 (12)	0.0249 (11)	0.095 (8)
C262	0.563 (3)	0.6695 (19)	0.0612 (19)	0.15 (2)
H262	0.5382	0.6927	0.0856	0.181*
C263	0.582 (3)	0.5966 (19)	0.0663 (16)	0.137 (17)
H263	0.5704	0.5706	0.0924	0.164*
C264	0.6179 (13)	0.5694 (11)	0.0283 (8)	0.065 (5)
C265	0.6342 (16)	0.6099 (12)	−0.0075 (8)	0.070 (5)
H265	0.6602	0.5907	−0.0328	0.084*
C266	0.614 (2)	0.6777 (13)	−0.0074 (10)	0.091 (9)
H266	0.6268	0.7056	−0.0327	0.110*
C271	0.6325 (11)	0.3905 (11)	0.0692 (5)	0.053 (4)
N272	0.7013 (9)	0.3736 (9)	0.0467 (5)	0.052 (3)
C273	0.7394 (11)	0.4237 (10)	0.0178 (5)	0.047 (3)
N274	0.7134 (9)	0.4852 (8)	0.0093 (4)	0.048 (3)
C275	0.6465 (11)	0.4969 (9)	0.0350 (6)	0.048 (3)
N276	0.6035 (10)	0.4501 (8)	0.0646 (5)	0.056 (4)
I11A	1.1267 (5)	1.2730 (8)	0.9496 (3)	0.0534 (14)	0.60 (4)
I12A	1.1401 (5)	1.4744 (8)	0.8668 (2)	0.0527 (15)	0.60 (4)
I21A	0.7402 (5)	0.8193 (5)	0.4906 (2)	0.070 (2)	0.49 (4)
I22A	0.8390 (4)	0.7001 (3)	0.6014 (2)	0.078 (3)	0.49 (4)
I31A	0.2125 (4)	1.2671 (4)	0.81201 (17)	0.0737 (15)	0.68 (3)
I32A	0.0215 (3)	1.0425 (3)	0.72232 (13)	0.0600 (12)	0.68 (3)
Zn5A	−0.4335 (12)	−0.1795 (14)	0.0182 (6)	0.076 (4)	0.36 (2)
I51A	−0.6045 (5)	−0.1984 (9)	0.0375 (8)	0.113 (5)	0.36 (2)
I52A	−0.3509 (13)	−0.1152 (4)	−0.0475 (3)	0.093 (3)	0.36 (2)
I11B	1.1195 (11)	1.2483 (14)	0.9525 (4)	0.059 (2)	0.40 (4)
I12B	1.1380 (9)	1.4507 (12)	0.8700 (5)	0.069 (3)	0.40 (4)
I21B	0.7433 (10)	0.8105 (9)	0.4899 (4)	0.140 (6)	0.51 (4)
I22B	0.8398 (5)	0.7025 (5)	0.6008 (3)	0.160 (8)	0.51 (4)
I31B	0.186 (2)	1.231 (3)	0.8111 (6)	0.121 (7)	0.32 (3)
I32B	0.0190 (7)	1.015 (2)	0.7092 (13)	0.118 (8)	0.32 (3)
Zn5B	−0.4576 (15)	−0.1886 (14)	0.0309 (8)	0.085 (10)	0.32 (3)
I51B	−0.6164 (5)	−0.2199 (5)	0.0658 (6)	0.088 (7)	0.32 (3)
I52B	−0.4100 (14)	−0.1230 (5)	−0.0390 (3)	0.087 (7)	0.32 (3)
C301	−0.028 (2)	0.558 (2)	0.2803 (10)	0.125 (11)
C302	−0.0711 (19)	0.622 (2)	0.2976 (13)	0.128 (14)
H302	−0.1414	0.6142	0.2966	0.154*
C303	0.004 (3)	0.645 (2)	0.3421 (11)	0.135 (16)
H303	−0.0084	0.6578	0.3741	0.162*
C304	0.044 (3)	0.578 (2)	0.3222 (12)	0.126 (13)
H304	0.0580	0.5375	0.3394	0.151*
C305	0.117 (3)	0.637 (3)	0.2980 (14)	0.22 (4)
H305	0.1866	0.6446	0.2991	0.263*
C306	0.051 (3)	0.617 (3)	0.2561 (13)	0.19 (3)
H306	0.0678	0.6036	0.2250	0.229*
C307	0.004 (2)	0.676 (3)	0.2695 (14)	0.17 (2)
H307	−0.0086	0.7140	0.2499	0.199*
C308	0.079 (2)	0.703 (2)	0.3151 (12)	0.124 (14)
C309	−0.076 (2)	0.471 (3)	0.2595 (12)	0.136 (11)
O310	−0.1667 (19)	0.456 (2)	0.2411 (8)	0.147 (10)
O311	−0.042 (3)	0.421 (2)	0.2565 (15)	0.217 (18)
C312	−0.220 (2)	0.367 (3)	0.2179 (13)	0.141 (17)
H31A	−0.2853	0.3609	0.2053	0.212*
H31B	−0.1842	0.3545	0.1934	0.212*
H31C	−0.2240	0.3309	0.2403	0.212*
C313	0.139 (2)	0.791 (3)	0.3387 (13)	0.16 (3)
O314	0.096 (2)	0.8186 (19)	0.3680 (13)	0.19 (2)
O315	0.2181 (17)	0.824 (2)	0.3271 (12)	0.20 (2)
C316	0.159 (4)	0.901 (2)	0.3893 (19)	0.24 (4)
H31D	0.1248	0.9220	0.4119	0.354*
H31E	0.2184	0.8990	0.4041	0.354*
H31F	0.1740	0.9360	0.3659	0.354*
C401	−0.056 (5)	0.266 (3)	0.1186 (17)	0.106 (13)	0.55 (3)
C402	0.013 (4)	0.307 (3)	0.1650 (15)	0.109 (13)	0.55 (3)
H402	−0.0063	0.2984	0.1961	0.130*	0.55 (3)
C403	0.045 (5)	0.386 (3)	0.1483 (16)	0.124 (15)	0.55 (3)
H403	0.0501	0.4367	0.1683	0.149*	0.55 (3)
C404	−0.032 (5)	0.352 (3)	0.1034 (17)	0.117 (14)	0.55 (3)
H404	−0.0782	0.3765	0.0909	0.141*	0.55 (3)
C405	0.062 (5)	0.339 (3)	0.0806 (16)	0.112 (14)	0.55 (3)
H405	0.0779	0.3505	0.0495	0.134*	0.55 (3)
C406	0.034 (5)	0.255 (3)	0.0948 (19)	0.116 (14)	0.55 (3)
H406	0.0332	0.2055	0.0752	0.139*	0.55 (3)
C407	0.099 (4)	0.293 (3)	0.1455 (18)	0.108 (13)	0.55 (3)
H407	0.1411	0.2681	0.1608	0.130*	0.55 (3)
C408	0.138 (5)	0.377 (4)	0.1256 (18)	0.126 (14)	0.55 (3)
C409	−0.156 (6)	0.207 (3)	0.1148 (18)	0.110 (13)	0.55 (3)
O410	−0.195 (5)	0.192 (3)	0.0722 (15)	0.138 (16)	0.55 (3)
O411	−0.185 (5)	0.173 (3)	0.1420 (16)	0.16 (2)	0.55 (3)
C412	−0.283 (6)	0.122 (3)	0.064 (2)	0.12 (2)	0.55 (3)
H41A	−0.3092	0.1136	0.0321	0.176*	0.55 (3)
H41B	−0.2685	0.0751	0.0707	0.176*	0.55 (3)
H41C	−0.3301	0.1309	0.0835	0.176*	0.55 (3)
C413	0.239 (5)	0.433 (5)	0.127 (3)	0.15 (2)	0.55 (3)
O414	0.246 (3)	0.505 (3)	0.119 (2)	0.17 (2)	0.55 (3)
O415	0.310 (4)	0.405 (5)	0.125 (3)	0.21 (3)	0.55 (3)
C416	0.348 (4)	0.565 (5)	0.120 (2)	0.16 (3)	0.55 (3)
H41D	0.3449	0.6164	0.1127	0.237*	0.55 (3)
H41E	0.3835	0.5736	0.1496	0.237*	0.55 (3)
H41F	0.3820	0.5446	0.0968	0.237*	0.55 (3)
C501	0.400 (3)	0.525 (3)	0.2863 (15)	0.171 (15)	0.646 (17)
C502	0.446 (3)	0.606 (3)	0.3194 (16)	0.163 (16)	0.646 (17)
H502	0.5130	0.6455	0.3204	0.195*	0.646 (17)
C503	0.402 (3)	0.557 (3)	0.3590 (15)	0.163 (16)	0.646 (17)
H503	0.4342	0.5621	0.3901	0.195*	0.646 (17)
C504	0.357 (4)	0.477 (3)	0.3229 (17)	0.171 (16)	0.646 (17)
H504	0.3588	0.4226	0.3270	0.205*	0.646 (17)
C505	0.266 (3)	0.496 (3)	0.3136 (18)	0.176 (17)	0.646 (17)
H505	0.1993	0.4563	0.3128	0.211*	0.646 (17)
C506	0.304 (3)	0.538 (4)	0.2754 (15)	0.161 (16)	0.646 (17)
H506	0.2679	0.5277	0.2445	0.194*	0.646 (17)
C507	0.350 (3)	0.618 (3)	0.3042 (17)	0.163 (16)	0.646 (17)
H507	0.3443	0.6699	0.2971	0.195*	0.646 (17)
C508	0.308 (3)	0.574 (3)	0.3462 (15)	0.168 (15)	0.646 (17)
C509	0.453 (3)	0.490 (4)	0.2528 (19)	0.196 (19)	0.646 (17)
O510	0.548 (2)	0.521 (3)	0.2668 (17)	0.20 (2)	0.646 (17)
O511	0.420 (3)	0.436 (3)	0.223 (2)	0.23 (3)	0.646 (17)
C512	0.619 (3)	0.501 (4)	0.235 (2)	0.20 (3)	0.646 (17)
H51A	0.6850	0.5276	0.2500	0.305*	0.646 (17)
H51B	0.6031	0.4430	0.2300	0.305*	0.646 (17)
H51C	0.6124	0.5206	0.2065	0.305*	0.646 (17)
C513	0.260 (4)	0.604 (4)	0.3868 (15)	0.181 (18)	0.646 (17)
O514	0.272 (5)	0.679 (3)	0.3900 (16)	0.192 (18)	0.646 (17)
O515	0.263 (7)	0.572 (4)	0.4201 (18)	0.30 (4)	0.646 (17)
C516	0.213 (7)	0.696 (5)	0.426 (3)	0.22 (3)	0.646 (17)
H51D	0.2205	0.7532	0.4295	0.332*	0.646 (17)
H51E	0.1451	0.6630	0.4176	0.332*	0.646 (17)
H51F	0.2360	0.6840	0.4548	0.332*	0.646 (17)
C601	−0.063 (4)	0.035 (3)	−0.0235 (14)	0.108 (12)	0.5
C602	0.003 (4)	−0.011 (3)	−0.0404 (12)	0.111 (14)	0.5
H602	0.0163	−0.0227	−0.0724	0.133*	0.5
C603	−0.046 (4)	−0.076 (3)	−0.0086 (15)	0.116 (14)	0.5
H603	−0.0670	−0.1357	−0.0162	0.140*	0.5
C604	−0.112 (4)	−0.025 (3)	0.0067 (18)	0.130 (15)	0.5
H604	−0.1825	−0.0475	0.0091	0.156*	0.5
C605	−0.034 (5)	0.023 (3)	0.0449 (17)	0.119 (15)	0.5
H605	−0.0471	0.0339	0.0770	0.143*	0.5
C606	0.010 (4)	0.087 (3)	0.0176 (14)	0.119 (14)	0.5
H606	0.0260	0.1455	0.0274	0.142*	0.5
C607	0.077 (4)	0.048 (3)	−0.0008 (14)	0.123 (15)	0.5
H607	0.1479	0.0764	−0.0026	0.148*	0.5
C608	0.033 (4)	−0.020 (3)	0.0302 (13)	0.121 (15)	0.5
C609	−0.124 (4)	0.066 (4)	−0.0535 (17)	0.136 (17)	0.5
O610	−0.180 (5)	0.097 (5)	−0.0301 (18)	0.17 (2)	0.5
O611	−0.143 (4)	0.048 (3)	−0.0931 (14)	0.13 (2)	0.5
C612	−0.262 (6)	0.107 (7)	−0.062 (3)	0.17 (3)	0.5
H61A	−0.3015	0.1297	−0.0430	0.248*	0.5
H61B	−0.2338	0.1427	−0.0832	0.248*	0.5
H61C	−0.3036	0.0542	−0.0780	0.248*	0.5
C613	0.088 (5)	−0.061 (3)	0.0599 (12)	0.117 (16)	0.5
O614	0.140 (4)	−0.094 (2)	0.0383 (12)	0.119 (16)	0.5
O615	0.078 (4)	−0.056 (3)	0.0998 (9)	0.123 (17)	0.5
C616	0.203 (6)	−0.113 (5)	0.073 (2)	0.14 (2)	0.5
H61D	0.2435	−0.1388	0.0571	0.213*	0.5
H61E	0.2441	−0.0635	0.0920	0.213*	0.5
H61F	0.1626	−0.1499	0.0914	0.213*	0.5
C701	0.022 (5)	0.297 (3)	0.1254 (15)	0.091 (12)	0.45 (3)
C702	0.077 (4)	0.362 (3)	0.1689 (13)	0.092 (12)	0.45 (3)
H702	0.0510	0.3659	0.1988	0.111*	0.45 (3)
C703	0.104 (5)	0.427 (3)	0.1401 (16)	0.091 (12)	0.45 (3)
H703	0.0967	0.4801	0.1499	0.109*	0.45 (3)
C704	0.041 (5)	0.368 (3)	0.0954 (15)	0.091 (13)	0.45 (3)
H704	−0.0063	0.3773	0.0734	0.109*	0.45 (3)
C705	0.146 (5)	0.358 (3)	0.0866 (14)	0.095 (13)	0.45 (3)
H705	0.1695	0.3559	0.0560	0.115*	0.45 (3)
C706	0.123 (5)	0.288 (3)	0.1143 (17)	0.099 (13)	0.45 (3)
H706	0.1330	0.2363	0.1053	0.118*	0.45 (3)
C707	0.174 (4)	0.352 (3)	0.1619 (18)	0.108 (14)	0.45 (3)
H707	0.2172	0.3433	0.1861	0.130*	0.45 (3)
C708	0.208 (5)	0.422 (4)	0.1299 (18)	0.096 (13)	0.45 (3)
C709	−0.075 (7)	0.235 (4)	0.1235 (18)	0.109 (16)	0.45 (3)
O710	−0.109 (5)	0.205 (3)	0.0805 (12)	0.118 (15)	0.45 (3)
O711	−0.106 (5)	0.208 (3)	0.1529 (14)	0.13 (2)	0.45 (3)
C712	−0.198 (6)	0.137 (5)	0.076 (2)	0.12 (2)	0.45 (3)
H71A	−0.2200	0.1176	0.0436	0.185*	0.45 (3)
H71B	−0.1875	0.0944	0.0905	0.185*	0.45 (3)
H71C	−0.2472	0.1537	0.0903	0.185*	0.45 (3)
C713	0.303 (5)	0.487 (4)	0.133 (2)	0.116 (17)	0.45 (3)
O714	0.317 (4)	0.549 (3)	0.1639 (17)	0.123 (17)	0.45 (3)
O715	0.376 (4)	0.474 (4)	0.114 (2)	0.14 (2)	0.45 (3)
C716	0.420 (6)	0.610 (5)	0.174 (4)	0.19 (4)	0.45 (3)
H71D	0.4221	0.6538	0.1970	0.284*	0.45 (3)
H71E	0.4634	0.5835	0.1839	0.284*	0.45 (3)
H71F	0.4403	0.6317	0.1457	0.284*	0.45 (3)
C90A	0.544 (8)	1.078 (5)	0.504 (3)	0.22 (3)	0.5
H90A	0.6133	1.0925	0.5153	0.265*	0.5
H90B	0.5385	1.1170	0.4845	0.265*	0.5
C91A	0.504 (8)	0.992 (5)	0.478 (2)	0.22 (3)	0.5
H91A	0.4337	0.9757	0.4687	0.262*	0.5
H91B	0.5368	0.9889	0.4502	0.262*	0.5
C92A	0.523 (8)	0.937 (5)	0.510 (3)	0.22 (3)	0.5
H92A	0.5934	0.9549	0.5197	0.263*	0.5
H92B	0.5022	0.8811	0.4939	0.263*	0.5
C93A	0.468 (8)	0.940 (5)	0.551 (3)	0.25 (3)	0.5
H93A	0.4779	0.9031	0.5716	0.298*	0.5
H93B	0.3975	0.9219	0.5414	0.298*	0.5
C94A	0.503 (9)	1.026 (6)	0.577 (2)	0.24 (3)	0.5
H94A	0.4665	1.0282	0.6038	0.292*	0.5
H94B	0.5722	1.0438	0.5881	0.292*	0.5
C95A	0.486 (8)	1.082 (5)	0.545 (3)	0.23 (3)	0.5
H95A	0.5073	1.1377	0.5612	0.277*	0.5
H95B	0.4163	1.0647	0.5344	0.277*	0.5
C90B	0.029 (4)	0.933 (3)	0.5963 (16)	0.144 (18)	0.60 (4)
H90C	0.0123	0.9721	0.6177	0.173*	0.60 (4)
H90D	−0.0146	0.8785	0.5990	0.173*	0.60 (4)
C91B	0.135 (4)	0.942 (3)	0.6076 (16)	0.137 (17)	0.60 (4)
H91C	0.1782	0.9967	0.6043	0.164*	0.60 (4)
H91D	0.1459	0.9334	0.6393	0.164*	0.60 (4)
C92B	0.158 (5)	0.879 (4)	0.575 (2)	0.152 (19)	0.60 (4)
H92C	0.1158	0.8246	0.5789	0.183*	0.60 (4)
H92D	0.2260	0.8841	0.5823	0.183*	0.60 (4)
C93B	0.142 (4)	0.893 (4)	0.5258 (18)	0.142 (18)	0.60 (4)
H93C	0.1854	0.9472	0.5217	0.171*	0.60 (4)
H93D	0.1565	0.8527	0.5048	0.171*	0.60 (4)
C94B	0.036 (4)	0.885 (4)	0.5154 (16)	0.139 (17)	0.60 (4)
H94C	−0.0071	0.8314	0.5199	0.166*	0.60 (4)
H94D	0.0240	0.8921	0.4835	0.166*	0.60 (4)
C95B	0.016 (4)	0.951 (3)	0.5475 (17)	0.137 (18)	0.60 (4)
H95C	0.0617	1.0046	0.5444	0.165*	0.60 (4)
H95D	−0.0506	0.9489	0.5398	0.165*	0.60 (4)
C90E	0.383 (10)	0.662 (6)	0.402 (5)	0.22 (4)	0.354 (17)
H90G	0.4251	0.6540	0.4270	0.259*	0.354 (17)
H90H	0.3295	0.6104	0.3921	0.259*	0.354 (17)
C91E	0.442 (10)	0.688 (8)	0.363 (4)	0.22 (4)	0.354 (17)
H91G	0.4607	0.6436	0.3486	0.259*	0.354 (17)
H91H	0.4021	0.7015	0.3394	0.259*	0.354 (17)
C92E	0.533 (7)	0.762 (9)	0.380 (5)	0.20 (4)	0.354 (17)
H92G	0.5625	0.7864	0.3536	0.239*	0.354 (17)
H92H	0.5814	0.7454	0.3963	0.239*	0.354 (17)
C93E	0.507 (8)	0.824 (7)	0.411 (4)	0.20 (4)	0.354 (17)
H93G	0.5436	0.8791	0.4051	0.239*	0.354 (17)
H93H	0.5252	0.8212	0.4432	0.239*	0.354 (17)
C94E	0.398 (9)	0.806 (7)	0.403 (4)	0.22 (4)	0.354 (17)
H94G	0.3816	0.8506	0.4186	0.260*	0.354 (17)
H94H	0.3788	0.8013	0.3698	0.260*	0.354 (17)
C95E	0.343 (9)	0.727 (8)	0.420 (5)	0.22 (4)	0.354 (17)
H95G	0.2733	0.7095	0.4091	0.264*	0.354 (17)
H95H	0.3501	0.7357	0.4534	0.264*	0.354 (17)
C90D	0.129 (9)	0.955 (7)	0.491 (3)	0.23 (4)	0.40 (4)
H90K	0.1049	0.9365	0.4590	0.271*	0.40 (4)
H90L	0.1790	1.0096	0.4942	0.271*	0.40 (4)
C91D	0.046 (7)	0.959 (8)	0.519 (3)	0.21 (4)	0.40 (4)
H91K	−0.0106	0.9081	0.5100	0.255*	0.40 (4)
H91L	0.0261	1.0038	0.5116	0.255*	0.40 (4)
C92D	0.078 (8)	0.970 (7)	0.570 (3)	0.19 (3)	0.40 (4)
H92K	0.0506	0.9185	0.5813	0.233*	0.40 (4)
H92L	0.0543	1.0096	0.5862	0.233*	0.40 (4)
C93D	0.189 (8)	1.000 (5)	0.577 (3)	0.20 (3)	0.40 (4)
H93K	0.2113	1.0161	0.6100	0.240*	0.40 (4)
H93L	0.2167	1.0479	0.5619	0.240*	0.40 (4)
C94D	0.224 (9)	0.932 (8)	0.558 (4)	0.22 (4)	0.40 (4)
H94K	0.2950	0.9539	0.5574	0.262*	0.40 (4)
H94L	0.2079	0.8895	0.5771	0.262*	0.40 (4)
C95D	0.175 (10)	0.898 (7)	0.509 (4)	0.22 (4)	0.40 (4)
H95K	0.2226	0.8905	0.4892	0.265*	0.40 (4)
H95L	0.1238	0.8445	0.5091	0.265*	0.40 (4)
Zn5C	−0.475 (2)	−0.2036 (17)	0.0458 (10)	0.096 (8)	0.316 (16)
I51C	−0.6218 (5)	−0.2473 (8)	0.0949 (7)	0.101 (5)	0.316 (16)
I52C	−0.4707 (16)	−0.1404 (8)	−0.0221 (6)	0.124 (6)	0.316 (16)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Zn1	0.0302 (10)	0.0903 (15)	0.0398 (10)	0.0181 (10)	0.0011 (8)	−0.0179 (10)
Zn2	0.0414 (12)	0.0618 (13)	0.0814 (17)	0.0059 (10)	0.0147 (11)	−0.0229 (12)
Zn3	0.0444 (13)	0.0983 (18)	0.0557 (12)	0.0380 (12)	0.0104 (10)	0.0198 (12)
Zn4	0.0413 (12)	0.0658 (12)	0.0549 (12)	0.0228 (10)	−0.0036 (9)	0.0024 (10)
Zn6	0.0357 (12)	0.121 (2)	0.0663 (15)	0.0282 (13)	0.0134 (10)	0.0274 (15)
I41	0.0780 (9)	0.0808 (8)	0.0571 (6)	0.0404 (7)	0.0083 (6)	0.0144 (5)
I42	0.0405 (6)	0.0761 (7)	0.0713 (7)	0.0213 (5)	0.0029 (5)	0.0069 (5)
I61	0.0465 (8)	0.1795 (19)	0.0703 (9)	0.0188 (9)	−0.0010 (6)	0.0142 (10)
I62	0.0827 (11)	0.1430 (15)	0.1116 (13)	0.0746 (11)	0.0498 (10)	0.0610 (12)
N101	0.031 (7)	0.075 (9)	0.044 (6)	0.012 (6)	−0.003 (5)	−0.016 (6)
C102	0.054 (10)	0.073 (10)	0.051 (9)	0.020 (8)	−0.016 (8)	−0.021 (8)
C103	0.050 (11)	0.072 (11)	0.084 (13)	0.030 (9)	−0.024 (10)	−0.032 (10)
C104	0.029 (7)	0.069 (9)	0.047 (8)	0.022 (7)	−0.008 (6)	−0.015 (7)
C105	0.039 (9)	0.076 (10)	0.056 (9)	0.028 (8)	−0.012 (7)	−0.015 (8)
C106	0.033 (8)	0.100 (13)	0.055 (9)	0.039 (9)	−0.007 (7)	−0.024 (9)
N111	0.028 (6)	0.051 (7)	0.071 (9)	0.004 (5)	0.002 (6)	−0.013 (6)
C112	0.047 (10)	0.071 (10)	0.061 (10)	0.022 (8)	0.002 (8)	−0.022 (8)
C113	0.038 (9)	0.068 (10)	0.064 (10)	0.015 (7)	−0.003 (7)	−0.008 (8)
C114	0.023 (7)	0.059 (8)	0.063 (9)	0.010 (6)	0.005 (6)	−0.007 (7)
C115	0.029 (8)	0.075 (11)	0.076 (12)	0.021 (7)	−0.003 (7)	−0.016 (9)
C116	0.033 (9)	0.083 (12)	0.093 (14)	0.016 (8)	−0.008 (9)	−0.040 (11)
N121	0.037 (7)	0.084 (9)	0.057 (8)	0.033 (7)	0.006 (6)	0.022 (7)
C122	0.057 (13)	0.105 (17)	0.109 (19)	0.043 (12)	−0.012 (12)	−0.053 (15)
C123	0.042 (11)	0.125 (19)	0.112 (19)	0.051 (12)	−0.025 (11)	−0.046 (16)
C124	0.034 (8)	0.058 (8)	0.060 (9)	0.020 (6)	−0.014 (7)	0.000 (7)
C125	0.046 (10)	0.085 (12)	0.075 (12)	0.030 (9)	−0.011 (9)	−0.031 (10)
C126	0.043 (10)	0.116 (17)	0.070 (12)	0.032 (11)	−0.017 (9)	−0.019 (12)
C131	0.022 (7)	0.068 (9)	0.052 (8)	0.012 (6)	−0.004 (6)	−0.006 (7)
N132	0.029 (6)	0.056 (7)	0.061 (8)	0.011 (5)	−0.012 (5)	−0.013 (6)
C133	0.029 (7)	0.051 (8)	0.057 (8)	0.008 (6)	0.001 (6)	−0.006 (7)
N134	0.024 (6)	0.068 (8)	0.051 (7)	0.012 (5)	−0.003 (5)	−0.009 (6)
C135	0.023 (7)	0.076 (10)	0.054 (8)	0.015 (7)	−0.009 (6)	−0.013 (8)
N136	0.030 (6)	0.057 (7)	0.063 (8)	0.014 (5)	−0.001 (6)	−0.013 (6)
N141	0.038 (7)	0.057 (7)	0.067 (9)	0.006 (6)	0.008 (6)	−0.013 (7)
C142	0.036 (8)	0.062 (9)	0.060 (9)	0.013 (7)	0.018 (7)	0.009 (7)
C143	0.040 (9)	0.056 (9)	0.059 (9)	0.010 (7)	−0.003 (7)	−0.002 (7)
C144	0.027 (7)	0.037 (6)	0.068 (9)	0.002 (5)	0.001 (6)	−0.002 (6)
C145	0.060 (12)	0.059 (10)	0.066 (11)	0.004 (8)	−0.014 (9)	−0.008 (8)
C146	0.046 (11)	0.091 (14)	0.070 (12)	−0.010 (10)	−0.003 (9)	−0.002 (11)
N151	0.043 (8)	0.067 (8)	0.056 (8)	0.014 (6)	−0.006 (6)	0.005 (7)
C152	0.047 (9)	0.050 (8)	0.051 (8)	0.016 (7)	0.002 (7)	0.004 (6)
C153	0.050 (9)	0.058 (9)	0.054 (8)	0.021 (7)	0.014 (7)	0.011 (7)
C154	0.036 (8)	0.056 (8)	0.053 (8)	0.015 (6)	0.001 (6)	−0.001 (7)
C155	0.035 (9)	0.063 (10)	0.074 (11)	0.000 (7)	−0.006 (8)	0.023 (9)
C156	0.051 (12)	0.078 (12)	0.095 (16)	−0.005 (9)	−0.037 (11)	0.034 (12)
N161	0.052 (9)	0.101 (12)	0.046 (7)	0.047 (9)	0.008 (6)	0.022 (7)
C162	0.058 (12)	0.080 (12)	0.058 (10)	0.023 (10)	−0.011 (8)	0.016 (9)
C163	0.067 (13)	0.076 (12)	0.070 (12)	0.020 (10)	−0.015 (10)	0.005 (10)
C164	0.033 (8)	0.051 (8)	0.056 (9)	0.009 (6)	0.001 (6)	0.004 (7)
C165	0.048 (10)	0.078 (11)	0.051 (9)	0.008 (8)	0.004 (7)	0.024 (8)
C166	0.049 (10)	0.078 (12)	0.053 (9)	−0.010 (9)	0.011 (8)	0.021 (8)
C171	0.032 (7)	0.046 (7)	0.055 (8)	0.010 (6)	0.009 (6)	0.005 (6)
N172	0.029 (6)	0.050 (7)	0.066 (8)	0.005 (5)	0.000 (6)	0.004 (6)
C173	0.036 (8)	0.055 (8)	0.058 (9)	0.004 (6)	0.005 (7)	−0.002 (7)
N174	0.041 (7)	0.050 (6)	0.049 (7)	0.009 (5)	−0.011 (5)	0.005 (5)
C175	0.044 (9)	0.045 (7)	0.058 (9)	0.010 (6)	−0.002 (7)	0.013 (6)
N176	0.036 (7)	0.050 (7)	0.063 (8)	0.014 (5)	−0.001 (6)	0.002 (6)
N201	0.032 (7)	0.078 (9)	0.074 (10)	0.022 (7)	0.000 (6)	−0.007 (8)
C202	0.033 (9)	0.096 (14)	0.083 (13)	0.021 (9)	0.013 (8)	−0.001 (11)
C203	0.040 (10)	0.093 (14)	0.077 (13)	0.018 (9)	−0.002 (9)	−0.026 (11)
C204	0.031 (8)	0.067 (9)	0.060 (9)	0.023 (7)	0.005 (6)	0.005 (7)
C205	0.023 (9)	0.118 (18)	0.118 (19)	0.007 (10)	0.014 (10)	−0.044 (16)
C206	0.032 (10)	0.14 (2)	0.098 (17)	0.026 (11)	−0.006 (10)	−0.055 (16)
N211	0.064 (12)	0.073 (10)	0.129 (18)	0.033 (9)	−0.043 (12)	−0.028 (11)
C212	0.055 (12)	0.070 (12)	0.12 (2)	0.027 (10)	−0.027 (12)	−0.026 (12)
C213	0.048 (10)	0.059 (9)	0.086 (13)	0.026 (8)	−0.028 (9)	−0.013 (9)
C214	0.042 (9)	0.098 (14)	0.057 (10)	0.026 (9)	0.006 (7)	0.009 (9)
C215	0.039 (10)	0.079 (13)	0.107 (18)	0.008 (9)	0.002 (10)	−0.007 (12)
C216	0.048 (12)	0.087 (14)	0.113 (19)	0.026 (10)	−0.012 (12)	−0.015 (14)
N221	0.030 (7)	0.095 (11)	0.066 (9)	0.024 (7)	0.008 (6)	0.014 (8)
C222	0.038 (9)	0.088 (12)	0.063 (10)	0.028 (8)	0.014 (7)	0.019 (9)
C223	0.039 (9)	0.080 (11)	0.069 (11)	0.022 (8)	0.007 (8)	0.003 (9)
C224	0.036 (8)	0.065 (9)	0.051 (8)	0.008 (7)	0.007 (6)	0.005 (7)
C225	0.037 (9)	0.084 (12)	0.058 (10)	0.019 (8)	−0.002 (7)	−0.004 (9)
C226	0.026 (8)	0.088 (12)	0.064 (10)	0.011 (8)	0.005 (7)	−0.004 (9)
C231	0.028 (7)	0.063 (9)	0.061 (9)	0.015 (6)	−0.003 (6)	−0.001 (7)
N232	0.030 (7)	0.081 (9)	0.056 (8)	0.015 (6)	0.005 (6)	0.009 (7)
C233	0.057 (10)	0.067 (9)	0.038 (7)	0.028 (8)	−0.010 (6)	0.010 (7)
N234	0.029 (6)	0.083 (9)	0.048 (7)	0.017 (6)	0.009 (5)	0.015 (6)
C235	0.042 (9)	0.071 (10)	0.055 (9)	0.017 (8)	0.002 (7)	0.012 (8)
N236	0.027 (6)	0.080 (9)	0.056 (8)	0.017 (6)	−0.001 (5)	−0.013 (7)
N241	0.032 (8)	0.121 (15)	0.064 (9)	0.025 (8)	0.001 (6)	−0.018 (10)
C242	0.073 (16)	0.103 (17)	0.15 (3)	0.058 (14)	0.058 (18)	0.050 (18)
C243	0.064 (15)	0.108 (18)	0.12 (2)	0.022 (13)	0.066 (15)	0.021 (15)
C244	0.036 (8)	0.060 (9)	0.062 (10)	0.007 (7)	0.009 (7)	−0.015 (8)
C245	0.067 (13)	0.071 (11)	0.065 (11)	0.010 (9)	0.042 (10)	−0.003 (9)
C246	0.076 (15)	0.084 (13)	0.074 (13)	0.022 (12)	0.044 (12)	0.000 (11)
N251	0.035 (6)	0.075 (8)	0.030 (5)	0.018 (6)	0.003 (4)	−0.004 (5)
C252	0.038 (9)	0.079 (11)	0.051 (8)	0.017 (8)	0.001 (7)	−0.014 (8)
C253	0.039 (9)	0.068 (10)	0.053 (9)	0.012 (7)	0.007 (7)	−0.005 (7)
C254	0.039 (8)	0.064 (9)	0.041 (7)	0.008 (7)	−0.007 (6)	−0.014 (7)
C255	0.042 (9)	0.075 (10)	0.047 (8)	0.024 (8)	0.002 (7)	−0.006 (7)
C256	0.032 (7)	0.077 (10)	0.041 (7)	0.023 (7)	0.007 (6)	0.011 (7)
N261	0.062 (12)	0.065 (11)	0.14 (2)	0.023 (9)	−0.026 (13)	−0.013 (13)
C262	0.12 (3)	0.086 (18)	0.26 (5)	0.051 (19)	0.11 (3)	−0.01 (3)
C263	0.16 (3)	0.100 (19)	0.20 (4)	0.08 (2)	0.12 (3)	0.03 (2)
C264	0.036 (9)	0.050 (8)	0.099 (15)	0.008 (7)	0.010 (9)	−0.012 (9)
C265	0.059 (12)	0.070 (11)	0.070 (12)	0.020 (9)	−0.019 (9)	−0.009 (9)
C266	0.095 (19)	0.062 (11)	0.099 (18)	0.029 (12)	−0.043 (15)	−0.028 (12)
C271	0.029 (7)	0.075 (10)	0.038 (7)	0.006 (7)	0.002 (5)	−0.015 (7)
N272	0.030 (6)	0.064 (8)	0.049 (7)	0.007 (5)	0.002 (5)	−0.010 (6)
C273	0.031 (7)	0.062 (8)	0.039 (7)	0.011 (6)	0.001 (5)	−0.014 (6)
N274	0.030 (6)	0.056 (7)	0.046 (6)	0.009 (5)	−0.001 (5)	−0.010 (5)
C275	0.029 (7)	0.052 (8)	0.053 (8)	0.010 (6)	0.003 (6)	−0.017 (6)
N276	0.032 (7)	0.051 (7)	0.070 (9)	0.001 (5)	0.015 (6)	−0.019 (6)
I11A	0.0354 (13)	0.068 (3)	0.0560 (14)	0.0253 (19)	−0.0033 (9)	−0.009 (2)
I12A	0.0371 (17)	0.060 (3)	0.0452 (12)	0.0010 (19)	0.0068 (11)	−0.0031 (18)
I21A	0.071 (4)	0.064 (3)	0.065 (3)	0.008 (2)	0.027 (2)	0.008 (2)
I22A	0.066 (4)	0.078 (3)	0.101 (4)	0.041 (2)	0.011 (3)	0.010 (4)
I31A	0.066 (2)	0.109 (3)	0.0540 (15)	0.050 (2)	0.0019 (14)	−0.0146 (15)
I32A	0.0382 (12)	0.075 (2)	0.068 (2)	0.0175 (11)	0.0046 (8)	0.0237 (14)
Zn5A	0.042 (7)	0.071 (7)	0.095 (8)	0.012 (6)	−0.025 (5)	−0.025 (6)
I51A	0.049 (3)	0.114 (6)	0.150 (11)	0.033 (3)	−0.023 (4)	−0.075 (7)
I52A	0.090 (7)	0.084 (3)	0.085 (3)	0.011 (3)	−0.028 (4)	0.013 (2)
I11B	0.057 (3)	0.077 (6)	0.049 (2)	0.043 (4)	−0.009 (2)	−0.016 (3)
I12B	0.056 (3)	0.057 (5)	0.063 (3)	−0.012 (3)	0.025 (2)	−0.013 (3)
I21B	0.149 (9)	0.097 (5)	0.140 (8)	0.002 (4)	0.084 (7)	−0.022 (4)
I22B	0.063 (4)	0.189 (11)	0.202 (11)	0.075 (5)	−0.041 (5)	−0.135 (11)
I31B	0.141 (12)	0.19 (2)	0.085 (5)	0.122 (14)	0.055 (6)	0.028 (8)
I32B	0.029 (3)	0.158 (16)	0.170 (15)	0.012 (5)	0.005 (5)	0.102 (14)
Zn5B	0.058 (17)	0.046 (8)	0.15 (3)	0.025 (10)	−0.026 (14)	−0.008 (13)
I51B	0.041 (3)	0.085 (5)	0.114 (15)	0.017 (3)	−0.019 (4)	−0.044 (7)
I52B	0.108 (16)	0.073 (4)	0.075 (4)	0.035 (6)	−0.028 (6)	−0.002 (3)
C301	0.10 (2)	0.20 (3)	0.10 (2)	0.07 (2)	0.046 (17)	0.05 (2)
C302	0.050 (15)	0.14 (3)	0.18 (4)	0.009 (16)	0.025 (19)	0.06 (3)
C303	0.14 (3)	0.18 (4)	0.13 (3)	0.08 (3)	0.05 (3)	0.10 (3)
C304	0.14 (3)	0.15 (3)	0.11 (3)	0.07 (3)	0.06 (3)	0.03 (2)
C305	0.18 (5)	0.45 (12)	0.15 (4)	0.23 (7)	0.08 (4)	0.13 (6)
C306	0.13 (4)	0.27 (7)	0.16 (4)	0.01 (4)	0.08 (4)	0.12 (5)
C307	0.11 (3)	0.27 (6)	0.20 (5)	0.12 (4)	0.06 (3)	0.15 (5)
C308	0.070 (19)	0.16 (3)	0.15 (3)	0.03 (2)	0.017 (19)	0.08 (3)
C309	0.10 (2)	0.24 (3)	0.102 (19)	0.08 (2)	0.049 (16)	0.06 (2)
O310	0.113 (18)	0.25 (3)	0.080 (13)	0.045 (19)	0.035 (12)	0.068 (16)
O311	0.24 (4)	0.26 (4)	0.23 (4)	0.17 (3)	0.11 (3)	0.04 (3)
C312	0.063 (19)	0.21 (4)	0.11 (3)	0.00 (2)	0.004 (17)	0.03 (3)
C313	0.07 (2)	0.24 (6)	0.17 (4)	0.00 (3)	0.01 (2)	0.14 (4)
O314	0.082 (18)	0.23 (4)	0.24 (4)	−0.01 (2)	0.02 (2)	0.15 (4)
O315	0.060 (14)	0.33 (5)	0.21 (3)	0.00 (2)	0.022 (17)	0.18 (4)
C316	0.18 (5)	0.18 (5)	0.24 (7)	−0.09 (4)	−0.02 (5)	0.10 (5)
C401	0.14 (3)	0.09 (2)	0.11 (2)	0.04 (2)	0.03 (2)	0.043 (18)
C402	0.14 (3)	0.10 (2)	0.10 (2)	0.03 (2)	0.03 (2)	0.074 (18)
C403	0.15 (3)	0.13 (2)	0.09 (2)	0.03 (2)	0.02 (2)	0.05 (2)
C404	0.14 (3)	0.11 (2)	0.08 (2)	0.02 (2)	0.03 (2)	0.03 (2)
C405	0.12 (3)	0.12 (2)	0.09 (2)	0.02 (2)	0.02 (2)	0.04 (2)
C406	0.13 (3)	0.10 (2)	0.12 (2)	0.03 (2)	0.04 (2)	0.03 (2)
C407	0.13 (3)	0.09 (2)	0.11 (2)	0.03 (2)	0.02 (2)	0.068 (19)
C408	0.11 (3)	0.14 (2)	0.11 (2)	0.03 (2)	0.02 (2)	0.03 (2)
C409	0.14 (3)	0.10 (2)	0.11 (3)	0.07 (2)	0.02 (3)	0.04 (2)
O410	0.16 (4)	0.14 (3)	0.10 (3)	0.03 (3)	0.03 (3)	0.02 (2)
O411	0.16 (4)	0.13 (3)	0.12 (3)	−0.04 (3)	0.02 (3)	0.04 (3)
C412	0.13 (5)	0.10 (3)	0.09 (3)	0.00 (3)	0.03 (3)	0.00 (3)
C413	0.08 (3)	0.20 (4)	0.12 (3)	0.01 (3)	0.00 (3)	0.03 (3)
O414	0.09 (3)	0.24 (4)	0.13 (3)	−0.01 (3)	−0.01 (2)	0.03 (3)
O415	0.08 (3)	0.31 (7)	0.20 (6)	0.04 (4)	0.02 (4)	−0.02 (6)
C416	0.06 (3)	0.26 (7)	0.09 (4)	−0.02 (4)	0.01 (3)	0.04 (4)
C501	0.14 (3)	0.23 (3)	0.15 (3)	0.11 (2)	−0.06 (2)	−0.04 (2)
C502	0.13 (3)	0.24 (3)	0.14 (3)	0.10 (3)	−0.05 (2)	0.00 (3)
C503	0.14 (3)	0.24 (3)	0.14 (3)	0.12 (3)	−0.05 (2)	0.02 (3)
C504	0.16 (3)	0.23 (3)	0.15 (3)	0.12 (3)	−0.05 (2)	0.01 (3)
C505	0.17 (3)	0.25 (4)	0.14 (3)	0.11 (3)	−0.03 (3)	0.02 (3)
C506	0.13 (3)	0.24 (3)	0.14 (3)	0.12 (3)	−0.05 (2)	0.01 (3)
C507	0.14 (3)	0.24 (3)	0.14 (3)	0.11 (3)	−0.03 (2)	0.02 (3)
C508	0.17 (3)	0.24 (3)	0.14 (2)	0.13 (3)	−0.02 (2)	0.04 (2)
C509	0.14 (3)	0.23 (3)	0.19 (3)	0.09 (3)	−0.07 (3)	−0.12 (3)
O510	0.13 (3)	0.22 (3)	0.20 (3)	0.07 (3)	−0.08 (3)	−0.15 (3)
O511	0.13 (3)	0.28 (5)	0.25 (5)	0.13 (3)	−0.12 (3)	−0.17 (4)
C512	0.10 (4)	0.23 (5)	0.23 (6)	0.09 (4)	−0.06 (4)	−0.17 (5)
C513	0.22 (4)	0.26 (4)	0.12 (3)	0.13 (3)	0.00 (3)	0.09 (3)
O514	0.21 (4)	0.30 (5)	0.12 (3)	0.14 (4)	0.03 (3)	0.06 (3)
O515	0.36 (7)	0.33 (7)	0.17 (5)	0.04 (6)	0.03 (6)	0.11 (5)
C516	0.20 (6)	0.37 (8)	0.14 (5)	0.17 (6)	0.04 (5)	0.02 (6)
C601	0.22 (3)	0.11 (2)	0.067 (19)	0.12 (2)	0.06 (2)	0.041 (16)
C602	0.23 (4)	0.11 (3)	0.048 (19)	0.11 (2)	0.05 (2)	0.037 (19)
C603	0.23 (4)	0.10 (2)	0.08 (2)	0.11 (2)	0.04 (3)	0.03 (2)
C604	0.23 (4)	0.13 (3)	0.08 (2)	0.11 (2)	0.05 (2)	0.03 (2)
C605	0.24 (4)	0.10 (2)	0.06 (2)	0.10 (2)	0.06 (2)	0.019 (18)
C606	0.23 (4)	0.10 (2)	0.07 (2)	0.11 (2)	0.07 (2)	0.035 (18)
C607	0.23 (4)	0.12 (3)	0.06 (2)	0.10 (3)	0.06 (2)	0.03 (2)
C608	0.23 (4)	0.11 (2)	0.06 (2)	0.09 (2)	0.05 (2)	0.022 (19)
C609	0.21 (4)	0.14 (3)	0.11 (3)	0.11 (3)	0.09 (3)	0.03 (3)
O610	0.23 (5)	0.20 (4)	0.13 (4)	0.12 (4)	0.09 (3)	0.06 (3)
O611	0.13 (4)	0.15 (4)	0.12 (4)	0.04 (3)	−0.01 (3)	0.09 (3)
C612	0.20 (6)	0.25 (7)	0.13 (5)	0.18 (5)	0.08 (5)	0.05 (5)
C613	0.21 (4)	0.09 (2)	0.06 (2)	0.07 (2)	0.06 (2)	−0.017 (18)
O614	0.20 (4)	0.074 (18)	0.08 (2)	0.05 (2)	0.07 (3)	−0.013 (16)
O615	0.22 (5)	0.12 (3)	0.058 (18)	0.11 (3)	−0.02 (3)	−0.047 (19)
C616	0.17 (6)	0.13 (4)	0.18 (6)	0.11 (4)	0.05 (5)	0.03 (4)
C701	0.15 (3)	0.09 (2)	0.057 (18)	0.08 (2)	0.002 (19)	0.003 (17)
C702	0.14 (3)	0.10 (2)	0.060 (19)	0.08 (2)	0.00 (2)	0.016 (18)
C703	0.13 (3)	0.11 (2)	0.060 (19)	0.08 (2)	0.01 (2)	0.002 (18)
C704	0.14 (3)	0.10 (2)	0.06 (2)	0.08 (2)	−0.01 (2)	0.007 (18)
C705	0.13 (3)	0.11 (2)	0.048 (18)	0.05 (2)	0.00 (2)	0.005 (18)
C706	0.14 (3)	0.10 (2)	0.07 (2)	0.08 (2)	0.00 (2)	−0.010 (19)
C707	0.14 (3)	0.12 (2)	0.08 (2)	0.08 (2)	−0.01 (2)	0.00 (2)
C708	0.13 (3)	0.10 (2)	0.07 (2)	0.07 (2)	0.00 (2)	−0.004 (19)
C709	0.17 (4)	0.11 (3)	0.06 (2)	0.06 (3)	0.01 (3)	0.02 (2)
O710	0.18 (4)	0.12 (3)	0.055 (18)	0.05 (3)	0.01 (2)	0.015 (19)
O711	0.17 (5)	0.11 (3)	0.07 (3)	0.01 (3)	0.03 (3)	−0.02 (2)
C712	0.13 (6)	0.18 (6)	0.07 (4)	0.07 (5)	0.01 (4)	0.03 (4)
C713	0.12 (3)	0.12 (3)	0.10 (3)	0.04 (3)	0.02 (3)	0.00 (2)
O714	0.12 (3)	0.11 (3)	0.10 (3)	0.00 (2)	0.03 (2)	−0.01 (2)
O715	0.13 (4)	0.14 (4)	0.12 (4)	0.03 (3)	0.02 (3)	−0.04 (3)
C716	0.18 (7)	0.13 (5)	0.19 (7)	−0.04 (5)	0.06 (6)	0.06 (5)
C90A	0.24 (5)	0.23 (4)	0.23 (5)	0.09 (4)	0.01 (4)	0.15 (4)
C91A	0.24 (5)	0.23 (4)	0.22 (5)	0.09 (4)	0.01 (4)	0.16 (4)
C92A	0.24 (5)	0.24 (4)	0.22 (5)	0.10 (4)	−0.01 (4)	0.15 (4)
C93A	0.24 (5)	0.26 (5)	0.25 (5)	0.08 (4)	−0.01 (4)	0.10 (4)
C94A	0.24 (5)	0.25 (5)	0.24 (5)	0.08 (4)	−0.01 (4)	0.11 (4)
C95A	0.24 (5)	0.25 (5)	0.23 (5)	0.09 (4)	−0.01 (4)	0.13 (4)
C90B	0.15 (3)	0.13 (3)	0.15 (3)	0.03 (3)	0.03 (3)	0.06 (3)
C91B	0.15 (3)	0.12 (3)	0.15 (3)	0.05 (3)	0.00 (3)	0.05 (2)
C92B	0.14 (3)	0.15 (3)	0.16 (3)	0.06 (3)	0.00 (3)	0.01 (3)
C93B	0.13 (3)	0.14 (3)	0.16 (3)	0.07 (3)	0.03 (3)	−0.01 (3)
C94B	0.12 (3)	0.14 (3)	0.16 (3)	0.06 (2)	0.03 (3)	−0.02 (3)
C95B	0.12 (3)	0.13 (3)	0.15 (3)	0.03 (3)	0.03 (3)	0.03 (3)
C90E	0.22 (5)	0.24 (5)	0.19 (5)	0.08 (4)	−0.02 (4)	0.09 (4)
C91E	0.22 (5)	0.24 (5)	0.19 (5)	0.07 (4)	−0.02 (4)	0.10 (4)
C92E	0.20 (5)	0.23 (5)	0.19 (5)	0.08 (4)	−0.03 (4)	0.10 (4)
C93E	0.19 (5)	0.23 (5)	0.18 (5)	0.08 (4)	−0.04 (4)	0.10 (4)
C94E	0.22 (5)	0.24 (5)	0.19 (5)	0.07 (4)	−0.03 (4)	0.09 (4)
C95E	0.22 (5)	0.24 (5)	0.19 (5)	0.07 (4)	−0.02 (4)	0.09 (4)
C90D	0.25 (6)	0.21 (5)	0.20 (5)	0.03 (4)	0.00 (4)	0.09 (4)
C91D	0.25 (6)	0.20 (5)	0.17 (5)	0.04 (4)	0.00 (4)	0.10 (4)
C92D	0.25 (5)	0.18 (4)	0.16 (4)	0.05 (4)	0.00 (4)	0.12 (4)
C93D	0.24 (5)	0.18 (5)	0.18 (5)	0.05 (4)	0.00 (4)	0.11 (4)
C94D	0.25 (6)	0.19 (5)	0.20 (5)	0.04 (4)	0.00 (4)	0.09 (4)
C95D	0.25 (6)	0.19 (5)	0.20 (5)	0.04 (4)	0.00 (4)	0.09 (4)
Zn5C	0.060 (9)	0.084 (15)	0.118 (14)	0.028 (10)	−0.043 (10)	−0.064 (13)
I51C	0.047 (3)	0.109 (5)	0.126 (9)	0.029 (3)	−0.023 (4)	−0.050 (6)
I52C	0.148 (12)	0.108 (6)	0.110 (7)	0.064 (7)	−0.055 (8)	−0.036 (5)

Geometric parameters (Å, º)

Zn1—N101	2.071 (13)	C309—O311	1.17 (4)
Zn1—N251^i	2.098 (13)	C309—O310	1.34 (4)
Zn1—I12B	2.30 (2)	O310—C312	1.56 (4)
Zn1—I11A	2.407 (13)	C312—H31A	0.9800
Zn1—I12A	2.672 (12)	C312—H31B	0.9800
Zn1—I11B	2.747 (19)	C312—H31C	0.9800
Zn2—N111	2.053 (14)	C313—O315	1.21 (3)
Zn2—N141	2.099 (14)	C313—O314	1.27 (5)
Zn2—I21B	2.491 (13)	O314—C316	1.49 (5)
Zn2—I22B	2.528 (9)	C316—H31D	0.9800
Zn2—I21A	2.550 (7)	C316—H31E	0.9800
Zn2—I22A	2.556 (6)	C316—H31F	0.9800
Zn3—N161^ii	2.076 (15)	C401—C409	1.48 (10)
Zn3—N121	2.084 (14)	C401—C404	1.59 (5)
Zn3—I31B	2.30 (3)	C401—C402	1.60 (7)
Zn3—I32A	2.477 (6)	C401—C406	1.62 (8)
Zn3—I31A	2.600 (5)	C402—C403	1.49 (6)
Zn3—I32B	2.82 (3)	C402—C407	1.53 (7)
Zn4—N201	2.058 (16)	C402—H402	1.0000
Zn4—N151	2.067 (15)	C403—C404	1.62 (6)
Zn4—I41	2.515 (3)	C403—C408	1.63 (8)
Zn4—I42	2.541 (3)	C403—H403	1.0000
Zn6—N241	2.05 (2)	C404—C405	1.67 (8)
Zn6—N221	2.078 (14)	C404—H404	1.0000
Zn6—I61	2.538 (4)	C405—C406	1.54 (6)
Zn6—I62	2.543 (4)	C405—C408	1.62 (7)
N101—C102	1.32 (3)	C405—H405	1.0000
N101—C106	1.35 (2)	C406—C407	1.67 (7)
C102—C103	1.38 (2)	C406—H406	1.0000
C102—H102	0.9500	C407—C408	1.62 (7)
C103—C104	1.41 (2)	C407—H407	1.0000
C103—H103	0.9500	C408—C413	1.48 (10)
C104—C105	1.44 (2)	C409—O411	1.10 (5)
C104—C131	1.46 (2)	C409—O410	1.33 (7)
C105—C106	1.37 (2)	O410—C412	1.45 (7)
C105—H105	0.9500	C412—H41A	0.9800
C106—H106	0.9500	C412—H41B	0.9800
N111—C116	1.33 (3)	C412—H41C	0.9800
N111—C112	1.36 (2)	C413—O414	1.31 (7)
C112—C113	1.38 (3)	C413—O415	1.32 (8)
C112—H112	0.9500	O414—C416	1.53 (6)
C113—C114	1.39 (2)	C416—H41D	0.9800
C113—H113	0.9500	C416—H41E	0.9800
C114—C115	1.39 (2)	C416—H41F	0.9800
C114—C133	1.48 (2)	C501—C509	1.51 (5)
C115—C116	1.37 (3)	C501—C504	1.51 (5)
C115—H115	0.9500	C501—C506	1.55 (4)
C116—H116	0.9500	C501—C502	1.56 (4)
N121—C126	1.29 (3)	C502—C507	1.57 (4)
N121—C122	1.31 (3)	C502—C503	1.60 (4)
C122—C123	1.40 (3)	C502—H502	1.0000
C122—H122	0.9500	C503—C508	1.57 (4)
C123—C124	1.35 (3)	C503—C504	1.60 (5)
C123—H123	0.9500	C503—H503	1.0000
C124—C125	1.33 (2)	C504—C505	1.51 (5)
C124—C135	1.53 (2)	C504—H504	1.0000
C125—C126	1.40 (3)	C505—C506	1.47 (5)
C125—H125	0.9500	C505—C508	1.51 (5)
C126—H126	0.9500	C505—H505	1.0000
C131—N132	1.33 (2)	C506—C507	1.50 (5)
C131—N136	1.36 (2)	C506—H506	1.0000
N132—C133	1.33 (2)	C507—C508	1.61 (5)
C133—N134	1.33 (2)	C507—H507	1.0000
N134—C135	1.32 (2)	C508—C513	1.58 (5)
C135—N136	1.33 (2)	C509—O511	1.18 (4)
N141—C142	1.32 (3)	C509—O510	1.34 (4)
N141—C146	1.33 (3)	O510—C512	1.55 (4)
C142—C143	1.39 (2)	C512—H51A	0.9800
C142—H142	0.9500	C512—H51B	0.9800
C143—C144	1.38 (3)	C512—H51C	0.9800
C143—H143	0.9500	C513—O515	1.22 (4)
C144—C145	1.38 (3)	C513—O514	1.28 (5)
C144—C171	1.49 (2)	O514—C516	1.49 (5)
C145—C146	1.40 (3)	C516—H51D	0.9800
C145—H145	0.9500	C516—H51E	0.9800
C146—H146	0.9500	C516—H51F	0.9800
N151—C156	1.32 (3)	C601—C609	1.51 (5)
N151—C152	1.38 (2)	C601—C604	1.51 (5)
C152—C153	1.34 (3)	C601—C606	1.55 (4)
C152—H152	0.9500	C601—C602	1.56 (4)
C153—C154	1.40 (2)	C602—C607	1.57 (4)
C153—H153	0.9500	C602—C603	1.60 (4)
C154—C155	1.42 (2)	C602—H602	1.0000
C154—C173	1.46 (2)	C603—C608	1.57 (4)
C155—C156	1.41 (3)	C603—C604	1.60 (5)
C155—H155	0.9500	C603—H603	1.0000
C156—H156	0.9500	C604—C605	1.51 (5)
N161—C162	1.24 (3)	C604—H604	1.0000
N161—C166	1.37 (2)	C605—C606	1.47 (5)
N161—Zn3^iii	2.076 (15)	C605—C608	1.51 (5)
C162—C163	1.38 (3)	C605—H605	1.0000
C162—H162	0.9500	C606—C607	1.50 (5)
C163—C164	1.43 (3)	C606—H606	1.0000
C163—H163	0.9500	C607—C608	1.61 (5)
C164—C165	1.38 (2)	C607—H607	1.0000
C164—C175	1.48 (2)	C608—C613	1.58 (5)
C165—C166	1.39 (2)	C609—O611	1.18 (4)
C165—H165	0.9500	C609—O610	1.34 (4)
C166—H166	0.9500	O610—C612	1.57 (4)
C171—N172	1.31 (2)	C612—H61A	0.9800
C171—N176	1.34 (2)	C612—H61B	0.9800
N172—C173	1.38 (2)	C612—H61C	0.9800
C173—N174	1.30 (2)	C613—O615	1.21 (4)
N174—C175	1.34 (2)	C613—O614	1.28 (5)
C175—N176	1.31 (2)	O614—C616	1.50 (5)
N201—C202	1.34 (3)	C616—H61D	0.9800
N201—C206	1.34 (3)	C616—H61E	0.9800
C202—C203	1.41 (3)	C616—H61F	0.9800
C202—H202	0.9500	C701—C709	1.48 (10)
C203—C204	1.36 (3)	C701—C704	1.60 (5)
C203—H203	0.9500	C701—C702	1.60 (7)
C204—C205	1.39 (3)	C701—C706	1.61 (8)
C204—C231	1.46 (2)	C702—C703	1.49 (6)
C205—C206	1.35 (3)	C702—C707	1.53 (7)
C205—H205	0.9500	C702—H702	1.0000
C206—H206	0.9500	C703—C704	1.62 (6)
N211—C212	1.33 (3)	C703—C708	1.63 (8)
N211—C216	1.35 (4)	C703—H703	1.0000
N211—Zn5C	2.03 (3)	C704—C705	1.66 (8)
N211—Zn5B	2.05 (3)	C704—H704	1.0000
N211—Zn5A	2.16 (3)	C705—C706	1.54 (6)
C212—C213	1.42 (3)	C705—C708	1.61 (7)
C212—H212	0.9500	C705—H705	1.0000
C213—C214	1.39 (3)	C706—C707	1.67 (7)
C213—H213	0.9500	C706—H706	1.0000
C214—C215	1.41 (3)	C707—C708	1.63 (7)
C214—C235	1.46 (3)	C707—H707	1.0000
C215—C216	1.39 (3)	C708—C713	1.47 (10)
C215—H215	0.9500	C709—O711	1.10 (5)
C216—H216	0.9500	C709—O710	1.33 (7)
N221—C222	1.31 (3)	O710—C712	1.45 (8)
N221—C226	1.33 (3)	C712—H71A	0.9800
C222—C223	1.39 (3)	C712—H71B	0.9800
C222—H222	0.9500	C712—H71C	0.9800
C223—C224	1.34 (3)	C713—O714	1.32 (7)
C223—H223	0.9500	C713—O715	1.32 (8)
C224—C225	1.44 (3)	O714—C716	1.53 (7)
C224—C233	1.50 (3)	C716—H71D	0.9800
C225—C226	1.38 (3)	C716—H71E	0.9800
C225—H225	0.9500	C716—H71F	0.9800
C226—H226	0.9500	C90A—C95A	1.54 (2)
C231—N236	1.33 (2)	C90A—C91A	1.55 (2)
C231—N232	1.33 (2)	C90A—H90A	0.9900
N232—C233	1.31 (2)	C90A—H90B	0.9900
C233—N234	1.35 (2)	C91A—C92A	1.54 (2)
N234—C235	1.36 (2)	C91A—H91A	0.9900
C235—N236	1.35 (2)	C91A—H91B	0.9900
N241—C246	1.31 (3)	C92A—C93A	1.54 (2)
N241—C242	1.38 (3)	C92A—H92A	0.9900
C242—C243	1.33 (4)	C92A—H92B	0.9900
C242—H242	0.9500	C93A—C94A	1.54 (2)
C243—C244	1.38 (4)	C93A—H93A	0.9900
C243—H243	0.9500	C93A—H93B	0.9900
C244—C245	1.34 (3)	C94A—C95A	1.53 (2)
C244—C271	1.48 (3)	C94A—H94A	0.9900
C245—C246	1.35 (3)	C94A—H94B	0.9900
C245—H245	0.9500	C95A—H95A	0.9900
C246—H246	0.9500	C95A—H95B	0.9900
N251—C252	1.32 (3)	C90B—C91B	1.54 (2)
N251—C256	1.33 (2)	C90B—C95B	1.54 (2)
N251—Zn1^iv	2.098 (13)	C90B—H90C	0.9900
C252—C253	1.35 (3)	C90B—H90D	0.9900
C252—H252	0.9500	C91B—C92B	1.54 (2)
C253—C254	1.38 (3)	C91B—H91C	0.9900
C253—H253	0.9500	C91B—H91D	0.9900
C254—C255	1.37 (3)	C92B—C93B	1.54 (2)
C254—C273	1.49 (2)	C92B—H92C	0.9900
C255—C256	1.38 (2)	C92B—H92D	0.9900
C255—H255	0.9500	C93B—C94B	1.53 (2)
C256—H256	0.9500	C93B—H93C	0.9900
N261—C266	1.27 (4)	C93B—H93D	0.9900
N261—C262	1.32 (5)	C94B—C95B	1.55 (2)
N261—Zn5C^v	2.07 (4)	C94B—H94C	0.9900
N261—Zn5B^v	2.11 (3)	C94B—H94D	0.9900
N261—Zn5A^v	2.14 (3)	C95B—H95C	0.9900
C262—C263	1.45 (5)	C95B—H95D	0.9900
C262—H262	0.9500	C90E—C91E	1.54 (2)
C263—C264	1.40 (4)	C90E—C95E	1.54 (2)
C263—H263	0.9500	C90E—H90G	0.9900
C264—C265	1.35 (3)	C90E—H90H	0.9900
C264—C275	1.53 (3)	C91E—C92E	1.54 (2)
C265—C266	1.35 (3)	C91E—H91G	0.9900
C265—H265	0.9500	C91E—H91H	0.9900
C266—H266	0.9500	C92E—C93E	1.54 (2)
C271—N276	1.30 (3)	C92E—H92G	0.9900
C271—N272	1.35 (2)	C92E—H92H	0.9900
N272—C273	1.33 (2)	C93E—C94E	1.54 (2)
C273—N274	1.33 (2)	C93E—H93G	0.9900
N274—C275	1.35 (2)	C93E—H93H	0.9900
C275—N276	1.33 (2)	C94E—C95E	1.54 (2)
Zn5A—N261^vi	2.14 (3)	C94E—H94G	0.9900
Zn5A—I51A	2.551 (13)	C94E—H94H	0.9900
Zn5A—I52A	2.560 (14)	C95E—H95G	0.9900
Zn5B—N261^vi	2.11 (3)	C95E—H95H	0.9900
Zn5B—I52B	2.540 (14)	C90D—C95D	1.53 (2)
Zn5B—I51B	2.546 (14)	C90D—C91D	1.54 (2)
C301—C309	1.51 (5)	C90D—H90K	0.9900
C301—C304	1.52 (4)	C90D—H90L	0.9900
C301—C302	1.55 (4)	C91D—C92D	1.54 (2)
C301—C306	1.55 (4)	C91D—H91K	0.9900
C302—C307	1.57 (4)	C91D—H91L	0.9900
C302—C303	1.60 (4)	C92D—C93D	1.54 (2)
C302—H302	1.0000	C92D—H92K	0.9900
C303—C308	1.57 (4)	C92D—H92L	0.9900
C303—C304	1.60 (4)	C93D—C94D	1.54 (2)
C303—H303	1.0000	C93D—H93K	0.9900
C304—C305	1.52 (5)	C93D—H93L	0.9900
C304—H304	1.0000	C94D—C95D	1.54 (2)
C305—C306	1.47 (5)	C94D—H94K	0.9900
C305—C308	1.51 (5)	C94D—H94L	0.9900
C305—H305	1.0000	C95D—H95K	0.9900
C306—C307	1.50 (5)	C95D—H95L	0.9900
C306—H306	1.0000	Zn5C—N261^vi	2.07 (4)
C307—C308	1.62 (5)	Zn5C—I52C	2.43 (3)
C307—H307	1.0000	Zn5C—I51C	2.65 (3)
C308—C313	1.57 (5)
N101—Zn1—N251^i	95.7 (5)	C402—C403—C408	97 (3)
N101—Zn1—I12B	105.7 (6)	C404—C403—C408	98 (4)
N251^i—Zn1—I12B	109.8 (6)	C402—C403—H403	121.0
N101—Zn1—I11A	111.0 (5)	C404—C403—H403	121.0
N251^i—Zn1—I11A	106.8 (4)	C408—C403—H403	121.0
N101—Zn1—I12A	105.7 (5)	C401—C404—C403	86 (3)
N251^i—Zn1—I12A	104.4 (5)	C401—C404—C405	88 (3)
I11A—Zn1—I12A	128.3 (2)	C403—C404—C405	82 (4)
N101—Zn1—I11B	105.1 (6)	C401—C404—H404	128.4
N251^i—Zn1—I11B	106.1 (5)	C403—C404—H404	128.4
I12B—Zn1—I11B	129.2 (4)	C405—C404—H404	128.4
N111—Zn2—N141	100.6 (6)	C406—C405—C408	90 (4)
N111—Zn2—I21B	109.8 (6)	C406—C405—C404	91 (4)
N141—Zn2—I21B	107.9 (6)	C408—C405—C404	96 (4)
N111—Zn2—I22B	106.1 (5)	C406—C405—H405	123.5
N141—Zn2—I22B	106.1 (5)	C408—C405—H405	123.5
I21B—Zn2—I22B	123.9 (5)	C404—C405—H405	123.5
N111—Zn2—I21A	106.0 (5)	C405—C406—C401	91 (4)
N141—Zn2—I21A	108.4 (5)	C405—C406—C407	92 (3)
N111—Zn2—I22A	106.2 (5)	C401—C406—C407	87 (3)
N141—Zn2—I22A	105.3 (5)	C405—C406—H406	125.3
I21A—Zn2—I22A	127.3 (3)	C401—C406—H406	125.3
N161^ii—Zn3—N121	97.5 (6)	C407—C406—H406	125.3
N161^ii—Zn3—I31B	116.3 (10)	C402—C407—C408	96 (3)
N121—Zn3—I31B	109.5 (7)	C402—C407—C406	91 (4)
N161^ii—Zn3—I32A	107.1 (5)	C408—C407—C406	86 (3)
N121—Zn3—I32A	112.9 (5)	C402—C407—H407	124.6
N161^ii—Zn3—I31A	104.6 (6)	C408—C407—H407	124.6
N121—Zn3—I31A	107.3 (5)	C406—C407—H407	124.6
I32A—Zn3—I31A	123.84 (18)	C413—C408—C405	126 (5)
N161^ii—Zn3—I32B	104.1 (7)	C413—C408—C407	128 (5)
N121—Zn3—I32B	104.0 (9)	C405—C408—C407	91 (4)
I31B—Zn3—I32B	122.0 (5)	C413—C408—C403	132 (6)
N201—Zn4—N151	97.1 (6)	C405—C408—C403	84 (4)
N201—Zn4—I41	103.5 (5)	C407—C408—C403	80 (4)
N151—Zn4—I41	109.2 (4)	O411—C409—O410	126 (7)
N201—Zn4—I42	107.3 (5)	O411—C409—C401	124 (6)
N151—Zn4—I42	107.1 (5)	O410—C409—C401	109 (5)
I41—Zn4—I42	128.19 (10)	C409—O410—C412	112 (5)
N241—Zn6—N221	103.4 (7)	O410—C412—H41A	109.5
N241—Zn6—I61	108.5 (5)	O410—C412—H41B	109.5
N221—Zn6—I61	105.9 (5)	H41A—C412—H41B	109.5
N241—Zn6—I62	104.1 (6)	O410—C412—H41C	109.5
N221—Zn6—I62	107.8 (5)	H41A—C412—H41C	109.5
I61—Zn6—I62	125.19 (14)	H41B—C412—H41C	109.5
C102—N101—C106	117.8 (14)	O414—C413—O415	123 (6)
C102—N101—Zn1	119.1 (12)	O414—C413—C408	114 (6)
C106—N101—Zn1	123.0 (12)	O415—C413—C408	120 (6)
N101—C102—C103	124.2 (18)	C413—O414—C416	117 (5)
N101—C102—H102	117.9	O414—C416—H41D	109.5
C103—C102—H102	117.9	O414—C416—H41E	109.5
C102—C103—C104	117.9 (17)	H41D—C416—H41E	109.5
C102—C103—H103	121.1	O414—C416—H41F	109.5
C104—C103—H103	121.1	H41D—C416—H41F	109.5
C103—C104—C105	118.3 (15)	H41E—C416—H41F	109.5
C103—C104—C131	121.4 (15)	C509—C501—C504	118 (3)
C105—C104—C131	120.2 (15)	C509—C501—C506	126 (3)
C106—C105—C104	116.6 (16)	C504—C501—C506	90 (3)
C106—C105—H105	121.7	C509—C501—C502	125 (3)
C104—C105—H105	121.7	C504—C501—C502	94 (3)
N101—C106—C105	124.8 (16)	C506—C501—C502	94 (3)
N101—C106—H106	117.6	C501—C502—C507	84 (3)
C105—C106—H106	117.6	C501—C502—C503	87 (3)
C116—N111—C112	118.8 (16)	C507—C502—C503	94 (2)
C116—N111—Zn2	119.4 (13)	C501—C502—H502	126.4
C112—N111—Zn2	121.6 (12)	C507—C502—H502	126.4
N111—C112—C113	120.6 (18)	C503—C502—H502	126.4
N111—C112—H112	119.7	C508—C503—C502	86 (2)
C113—C112—H112	119.7	C508—C503—C504	86 (3)
C112—C113—C114	121.0 (17)	C502—C503—C504	90 (3)
C112—C113—H113	119.5	C508—C503—H503	126.9
C114—C113—H113	119.5	C502—C503—H503	126.9
C115—C114—C113	116.4 (16)	C504—C503—H503	126.9
C115—C114—C133	122.8 (15)	C505—C504—C501	88 (3)
C113—C114—C133	120.8 (15)	C505—C504—C503	90 (3)
C116—C115—C114	120.4 (17)	C501—C504—C503	89 (3)
C116—C115—H115	119.8	C505—C504—H504	125.9
C114—C115—H115	119.8	C501—C504—H504	125.9
N111—C116—C115	122.8 (18)	C503—C504—H504	125.9
N111—C116—H116	118.6	C506—C505—C504	93 (3)
C115—C116—H116	118.6	C506—C505—C508	91 (3)
C126—N121—C122	119.5 (16)	C504—C505—C508	92 (3)
C126—N121—Zn3	123.5 (13)	C506—C505—H505	124.0
C122—N121—Zn3	116.4 (14)	C504—C505—H505	124.0
N121—C122—C123	122 (2)	C508—C505—H505	124.0
N121—C122—H122	119.2	C505—C506—C507	94 (3)
C123—C122—H122	119.2	C505—C506—C501	89 (3)
C124—C123—C122	118.9 (19)	C507—C506—C501	86 (3)
C124—C123—H123	120.6	C505—C506—H506	125.4
C122—C123—H123	120.6	C507—C506—H506	125.4
C125—C124—C123	118.6 (17)	C501—C506—H506	125.4
C125—C124—C135	122.0 (16)	C506—C507—C502	96 (3)
C123—C124—C135	119.4 (15)	C506—C507—C508	86 (3)
C124—C125—C126	120.0 (18)	C502—C507—C508	86 (2)
C124—C125—H125	120.0	C506—C507—H507	125.6
C126—C125—H125	120.0	C502—C507—H507	125.6
N121—C126—C125	121.3 (18)	C508—C507—H507	125.6
N121—C126—H126	119.3	C505—C508—C503	91 (3)
C125—C126—H126	119.3	C505—C508—C513	128 (4)
N132—C131—N136	125.0 (14)	C503—C508—C513	116 (3)
N132—C131—C104	120.2 (14)	C505—C508—C507	88 (3)
N136—C131—C104	114.7 (14)	C503—C508—C507	94 (3)
C131—N132—C133	115.1 (14)	C513—C508—C507	129 (3)
N132—C133—N134	125.5 (15)	O511—C509—O510	122 (4)
N132—C133—C114	116.3 (14)	O511—C509—C501	128 (4)
N134—C133—C114	118.1 (14)	O510—C509—C501	109 (3)
C135—N134—C133	113.8 (13)	C509—O510—C512	118 (3)
N134—C135—N136	127.1 (15)	O510—C512—H51A	109.5
N134—C135—C124	119.1 (13)	O510—C512—H51B	109.5
N136—C135—C124	113.8 (14)	H51A—C512—H51B	109.5
C135—N136—C131	112.8 (14)	O510—C512—H51C	109.5
C142—N141—C146	121.5 (15)	H51A—C512—H51C	109.5
C142—N141—Zn2	123.6 (13)	H51B—C512—H51C	109.5
C146—N141—Zn2	114.8 (13)	O515—C513—O514	122 (5)
N141—C142—C143	119.8 (17)	O515—C513—C508	113 (4)
N141—C142—H142	120.1	O514—C513—C508	114 (3)
C143—C142—H142	120.1	C513—O514—C516	107 (4)
C144—C143—C142	121.1 (16)	O514—C516—H51D	109.5
C144—C143—H143	119.5	O514—C516—H51E	109.5
C142—C143—H143	119.5	H51D—C516—H51E	109.5
C143—C144—C145	117.7 (15)	O514—C516—H51F	109.5
C143—C144—C171	123.4 (15)	H51D—C516—H51F	109.5
C145—C144—C171	118.7 (17)	H51E—C516—H51F	109.5
C144—C145—C146	119 (2)	C609—C601—C604	119 (3)
C144—C145—H145	120.4	C609—C601—C606	125 (3)
C146—C145—H145	120.4	C604—C601—C606	89 (3)
N141—C146—C145	120 (2)	C609—C601—C602	125 (2)
N141—C146—H146	119.8	C604—C601—C602	94 (3)
C145—C146—H146	119.8	C606—C601—C602	95 (3)
C156—N151—C152	117.8 (16)	C601—C602—C607	83 (3)
C156—N151—Zn4	117.4 (12)	C601—C602—C603	88 (2)
C152—N151—Zn4	124.3 (12)	C607—C602—C603	94 (2)
C153—C152—N151	122.5 (16)	C601—C602—H602	126.4
C153—C152—H152	118.8	C607—C602—H602	126.4
N151—C152—H152	118.8	C603—C602—H602	126.4
C152—C153—C154	120.9 (16)	C608—C603—C602	86 (2)
C152—C153—H153	119.6	C608—C603—C604	87 (3)
C154—C153—H153	119.6	C602—C603—C604	89 (3)
C153—C154—C155	117.9 (16)	C608—C603—H603	127.0
C153—C154—C173	125.5 (16)	C602—C603—H603	127.0
C155—C154—C173	116.6 (16)	C604—C603—H603	127.0
C156—C155—C154	117.2 (17)	C601—C604—C605	89 (3)
C156—C155—H155	121.4	C601—C604—C603	89 (3)
C154—C155—H155	121.4	C605—C604—C603	90 (3)
N151—C156—C155	123.6 (19)	C601—C604—H604	125.8
N151—C156—H156	118.2	C605—C604—H604	125.8
C155—C156—H156	118.2	C603—C604—H604	125.8
C162—N161—C166	120.4 (16)	C606—C605—C608	91 (3)
C162—N161—Zn3^iii	118.0 (13)	C606—C605—C604	93 (3)
C166—N161—Zn3^iii	121.5 (13)	C608—C605—C604	92 (3)
N161—C162—C163	123.6 (18)	C606—C605—H605	123.8
N161—C162—H162	118.2	C608—C605—H605	123.8
C163—C162—H162	118.2	C604—C605—H605	123.8
C162—C163—C164	118.6 (19)	C605—C606—C607	94 (3)
C162—C163—H163	120.7	C605—C606—C601	89 (3)
C164—C163—H163	120.7	C607—C606—C601	86 (2)
C165—C164—C163	117.6 (17)	C605—C606—H606	125.5
C165—C164—C175	120.8 (15)	C607—C606—H606	125.5
C163—C164—C175	121.2 (16)	C601—C606—H606	125.5
C164—C165—C166	117.9 (17)	C606—C607—C602	96 (3)
C164—C165—H165	121.0	C606—C607—C608	86 (3)
C166—C165—H165	121.0	C602—C607—C608	86 (2)
N161—C166—C165	121.8 (17)	C606—C607—H607	125.5
N161—C166—H166	119.1	C602—C607—H607	125.5
C165—C166—H166	119.1	C608—C607—H607	125.5
N172—C171—N176	126.1 (14)	C605—C608—C603	91 (3)
N172—C171—C144	118.2 (14)	C605—C608—C613	129 (3)
N176—C171—C144	115.6 (14)	C603—C608—C613	118 (3)
C171—N172—C173	113.6 (15)	C605—C608—C607	88 (3)
N174—C173—N172	124.8 (17)	C603—C608—C607	94 (3)
N174—C173—C154	118.2 (15)	C613—C608—C607	128 (3)
N172—C173—C154	117.0 (16)	O611—C609—O610	118 (5)
C173—N174—C175	115.7 (14)	O611—C609—C601	127 (4)
N176—C175—N174	124.6 (15)	O610—C609—C601	112 (3)
N176—C175—C164	119.4 (15)	C609—O610—C612	112 (4)
N174—C175—C164	115.9 (14)	O610—C612—H61A	109.5
C175—N176—C171	115.1 (14)	O610—C612—H61B	109.5
C202—N201—C206	117.6 (18)	H61A—C612—H61B	109.5
C202—N201—Zn4	121.9 (13)	O610—C612—H61C	109.5
C206—N201—Zn4	119.8 (15)	H61A—C612—H61C	109.5
N201—C202—C203	120.8 (18)	H61B—C612—H61C	109.5
N201—C202—H202	119.6	O615—C613—O614	129 (5)
C203—C202—H202	119.6	O615—C613—C608	116 (4)
C204—C203—C202	120.6 (18)	O614—C613—C608	115 (3)
C204—C203—H203	119.7	C613—O614—C616	107 (3)
C202—C203—H203	119.7	O614—C616—H61D	109.5
C203—C204—C205	116.8 (17)	O614—C616—H61E	109.5
C203—C204—C231	122.9 (17)	H61D—C616—H61E	109.5
C205—C204—C231	119.9 (16)	O614—C616—H61F	109.5
C206—C205—C204	120.0 (19)	H61D—C616—H61F	109.5
C206—C205—H205	120.0	H61E—C616—H61F	109.5
C204—C205—H205	120.0	C709—C701—C704	121 (5)
N201—C206—C205	124 (2)	C709—C701—C702	125 (4)
N201—C206—H206	118.1	C704—C701—C702	90 (3)
C205—C206—H206	118.1	C709—C701—C706	130 (4)
C212—N211—C216	119 (2)	C704—C701—C706	90 (4)
C212—N211—Zn5C	128.6 (18)	C702—C701—C706	90 (4)
C216—N211—Zn5C	111.3 (18)	C703—C702—C707	88 (4)
C212—N211—Zn5B	122.4 (19)	C703—C702—C701	91 (3)
C216—N211—Zn5B	118.1 (16)	C707—C702—C701	93 (4)
C212—N211—Zn5A	112 (2)	C703—C702—H702	124.9
C216—N211—Zn5A	126.3 (16)	C707—C702—H702	124.9
N211—C212—C213	122 (2)	C701—C702—H702	124.9
N211—C212—H212	118.8	C702—C703—C704	93 (4)
C213—C212—H212	118.8	C702—C703—C708	97 (3)
C214—C213—C212	117.4 (19)	C704—C703—C708	98 (4)
C214—C213—H213	121.3	C702—C703—H703	121.1
C212—C213—H213	121.3	C704—C703—H703	121.1
C213—C214—C215	120 (2)	C708—C703—H703	121.1
C213—C214—C235	121.0 (17)	C701—C704—C703	86 (3)
C215—C214—C235	119 (2)	C701—C704—C705	88 (3)
C216—C215—C214	117 (2)	C703—C704—C705	82 (4)
C216—C215—H215	121.4	C701—C704—H704	128.3
C214—C215—H215	121.4	C703—C704—H704	128.3
N211—C216—C215	123 (2)	C705—C704—H704	128.3
N211—C216—H216	118.4	C706—C705—C708	92 (3)
C215—C216—H216	118.4	C706—C705—C704	90 (4)
C222—N221—C226	118.5 (16)	C708—C705—C704	96 (4)
C222—N221—Zn6	122.4 (14)	C706—C705—H705	123.2
C226—N221—Zn6	119.1 (13)	C708—C705—H705	123.2
N221—C222—C223	122.4 (19)	C704—C705—H705	123.2
N221—C222—H222	118.8	C705—C706—C701	92 (4)
C223—C222—H222	118.8	C705—C706—C707	91 (3)
C224—C223—C222	119.2 (19)	C701—C706—C707	87 (3)
C224—C223—H223	120.4	C705—C706—H706	125.3
C222—C223—H223	120.4	C701—C706—H706	125.3
C223—C224—C225	119.9 (17)	C707—C706—H706	125.3
C223—C224—C233	123.8 (16)	C702—C707—C708	95 (4)
C225—C224—C233	116.3 (16)	C702—C707—C706	90 (4)
C226—C225—C224	115.0 (18)	C708—C707—C706	87 (3)
C226—C225—H225	122.5	C702—C707—H707	124.7
C224—C225—H225	122.5	C708—C707—H707	124.7
N221—C226—C225	124.5 (18)	C706—C707—H707	124.7
N221—C226—H226	117.8	C713—C708—C705	129 (4)
C225—C226—H226	117.8	C713—C708—C707	128 (5)
N236—C231—N232	124.7 (17)	C705—C708—C707	90 (4)
N236—C231—C204	118.0 (15)	C713—C708—C703	130 (6)
N232—C231—C204	117.3 (15)	C705—C708—C703	83 (4)
C233—N232—C231	115.8 (16)	C707—C708—C703	80 (4)
N232—C233—N234	125.6 (17)	O711—C709—O710	125 (7)
N232—C233—C224	118.4 (15)	O711—C709—C701	124 (7)
N234—C233—C224	116.0 (16)	O710—C709—C701	109 (5)
C233—N234—C235	113.9 (16)	C709—O710—C712	112 (5)
N236—C235—N234	123.8 (17)	O710—C712—H71A	109.5
N236—C235—C214	118.3 (16)	O710—C712—H71B	109.5
N234—C235—C214	117.7 (17)	H71A—C712—H71B	109.5
C231—N236—C235	115.9 (15)	O710—C712—H71C	109.5
C246—N241—C242	115 (2)	H71A—C712—H71C	109.5
C246—N241—Zn6	122.7 (14)	H71B—C712—H71C	109.5
C242—N241—Zn6	121.8 (18)	O714—C713—O715	122 (6)
C243—C242—N241	123 (2)	O714—C713—C708	115 (5)
C243—C242—H242	118.4	O715—C713—C708	121 (6)
N241—C242—H242	118.4	C713—O714—C716	116 (6)
C242—C243—C244	119 (2)	O714—C716—H71D	109.5
C242—C243—H243	120.3	O714—C716—H71E	109.5
C244—C243—H243	120.3	H71D—C716—H71E	109.5
C245—C244—C243	117 (2)	O714—C716—H71F	109.5
C245—C244—C271	123.8 (19)	H71D—C716—H71F	109.5
C243—C244—C271	118.8 (16)	H71E—C716—H71F	109.5
C244—C245—C246	122 (2)	C95A—C90A—C91A	109 (3)
C244—C245—H245	119.2	C95A—C90A—H90A	109.9
C246—C245—H245	119.2	C91A—C90A—H90A	109.9
N241—C246—C245	123 (2)	C95A—C90A—H90B	109.9
N241—C246—H246	118.6	C91A—C90A—H90B	109.9
C245—C246—H246	118.6	H90A—C90A—H90B	108.3
C252—N251—C256	117.8 (14)	C92A—C91A—C90A	106 (3)
C252—N251—Zn1^iv	124.2 (12)	C92A—C91A—H91A	110.4
C256—N251—Zn1^iv	117.5 (11)	C90A—C91A—H91A	110.4
N251—C252—C253	124.1 (19)	C92A—C91A—H91B	110.4
N251—C252—H252	118.0	C90A—C91A—H91B	110.4
C253—C252—H252	118.0	H91A—C91A—H91B	108.6
C252—C253—C254	118 (2)	C91A—C92A—C93A	109 (3)
C252—C253—H253	120.8	C91A—C92A—H92A	109.8
C254—C253—H253	120.8	C93A—C92A—H92A	109.8
C255—C254—C253	118.8 (17)	C91A—C92A—H92B	109.8
C255—C254—C273	120.0 (17)	C93A—C92A—H92B	109.8
C253—C254—C273	121.1 (17)	H92A—C92A—H92B	108.3
C254—C255—C256	118.9 (18)	C92A—C93A—C94A	110 (3)
C254—C255—H255	120.6	C92A—C93A—H93A	109.7
C256—C255—H255	120.6	C94A—C93A—H93A	109.7
N251—C256—C255	121.9 (17)	C92A—C93A—H93B	109.7
N251—C256—H256	119.1	C94A—C93A—H93B	109.7
C255—C256—H256	119.1	H93A—C93A—H93B	108.2
C266—N261—C262	118 (2)	C95A—C94A—C93A	109 (3)
C266—N261—Zn5C^v	144 (3)	C95A—C94A—H94A	110.0
C262—N261—Zn5C^v	98 (2)	C93A—C94A—H94A	110.0
C266—N261—Zn5B^v	128 (3)	C95A—C94A—H94B	110.0
C262—N261—Zn5B^v	113 (2)	C93A—C94A—H94B	110.0
C266—N261—Zn5A^v	114 (2)	H94A—C94A—H94B	108.3
C262—N261—Zn5A^v	126 (2)	C94A—C95A—C90A	109 (3)
N261—C262—C263	125 (3)	C94A—C95A—H95A	110.0
N261—C262—H262	117.6	C90A—C95A—H95A	110.0
C263—C262—H262	117.6	C94A—C95A—H95B	110.0
C264—C263—C262	112 (3)	C90A—C95A—H95B	110.0
C264—C263—H263	124.1	H95A—C95A—H95B	108.3
C262—C263—H263	124.1	C91B—C90B—C95B	108 (2)
C265—C264—C263	121 (2)	C91B—C90B—H90C	110.1
C265—C264—C275	125.9 (19)	C95B—C90B—H90C	110.1
C263—C264—C275	112 (2)	C91B—C90B—H90D	110.1
C266—C265—C264	120 (3)	C95B—C90B—H90D	110.1
C266—C265—H265	120.0	H90C—C90B—H90D	108.4
C264—C265—H265	120.0	C92B—C91B—C90B	109 (3)
N261—C266—C265	123 (3)	C92B—C91B—H91C	109.8
N261—C266—H266	118.3	C90B—C91B—H91C	109.8
C265—C266—H266	118.3	C92B—C91B—H91D	109.8
N276—C271—N272	125.4 (17)	C90B—C91B—H91D	109.8
N276—C271—C244	116.7 (15)	H91C—C91B—H91D	108.3
N272—C271—C244	118.0 (17)	C91B—C92B—C93B	110 (3)
C273—N272—C271	114.5 (16)	C91B—C92B—H92C	109.7
N272—C273—N274	125.4 (14)	C93B—C92B—H92C	109.7
N272—C273—C254	116.7 (15)	C91B—C92B—H92D	109.7
N274—C273—C254	117.8 (15)	C93B—C92B—H92D	109.7
C273—N274—C275	113.9 (15)	H92C—C92B—H92D	108.2
N276—C275—N274	125.3 (16)	C94B—C93B—C92B	109 (3)
N276—C275—C264	118.6 (15)	C94B—C93B—H93C	109.9
N274—C275—C264	116.1 (16)	C92B—C93B—H93C	109.9
C271—N276—C275	115.4 (14)	C94B—C93B—H93D	109.9
N261^vi—Zn5A—N211	93.7 (12)	C92B—C93B—H93D	109.9
N261^vi—Zn5A—I51A	102.6 (10)	H93C—C93B—H93D	108.3
N211—Zn5A—I51A	99.2 (9)	C93B—C94B—C95B	109 (3)
N261^vi—Zn5A—I52A	114.4 (12)	C93B—C94B—H94C	109.9
N211—Zn5A—I52A	113.4 (10)	C95B—C94B—H94C	109.9
I51A—Zn5A—I52A	127.6 (9)	C93B—C94B—H94D	109.9
N211—Zn5B—N261^vi	97.6 (12)	C95B—C94B—H94D	109.9
N211—Zn5B—I52B	107.5 (11)	H94C—C94B—H94D	108.3
N261^vi—Zn5B—I52B	107.4 (12)	C90B—C95B—C94B	108 (3)
N211—Zn5B—I51B	103.9 (11)	C90B—C95B—H95C	110.2
N261^vi—Zn5B—I51B	107.4 (11)	C94B—C95B—H95C	110.2
I52B—Zn5B—I51B	128.8 (9)	C90B—C95B—H95D	110.2
C309—C301—C304	118 (3)	C94B—C95B—H95D	110.2
C309—C301—C302	131 (2)	H95C—C95B—H95D	108.5
C304—C301—C302	94 (2)	C91E—C90E—C95E	109 (3)
C309—C301—C306	120 (3)	C91E—C90E—H90G	109.8
C304—C301—C306	90 (3)	C95E—C90E—H90G	109.8
C302—C301—C306	94 (3)	C91E—C90E—H90H	109.8
C301—C302—C307	83 (2)	C95E—C90E—H90H	109.8
C301—C302—C303	88 (2)	H90G—C90E—H90H	108.3
C307—C302—C303	93 (2)	C92E—C91E—C90E	110 (3)
C301—C302—H302	126.4	C92E—C91E—H91G	109.6
C307—C302—H302	126.4	C90E—C91E—H91G	109.6
C303—C302—H302	126.4	C92E—C91E—H91H	109.6
C308—C303—C304	86 (2)	C90E—C91E—H91H	109.6
C308—C303—C302	87 (2)	H91G—C91E—H91H	108.2
C304—C303—C302	89 (3)	C91E—C92E—C93E	110 (2)
C308—C303—H303	127.0	C91E—C92E—H92G	109.7
C304—C303—H303	127.0	C93E—C92E—H92G	109.7
C302—C303—H303	127.0	C91E—C92E—H92H	109.7
C305—C304—C301	88 (3)	C93E—C92E—H92H	109.7
C305—C304—C303	91 (3)	H92G—C92E—H92H	108.2
C301—C304—C303	89 (3)	C92E—C93E—C94E	109 (3)
C305—C304—H304	125.7	C92E—C93E—H93G	110.0
C301—C304—H304	125.7	C94E—C93E—H93G	110.0
C303—C304—H304	125.7	C92E—C93E—H93H	110.0
C306—C305—C308	91 (3)	C94E—C93E—H93H	110.0
C306—C305—C304	93 (3)	H93G—C93E—H93H	108.3
C308—C305—C304	91 (2)	C95E—C94E—C93E	109 (3)
C306—C305—H305	124.1	C95E—C94E—H94G	109.8
C308—C305—H305	124.1	C93E—C94E—H94G	109.8
C304—C305—H305	124.1	C95E—C94E—H94H	109.8
C305—C306—C307	95 (3)	C93E—C94E—H94H	109.8
C305—C306—C301	89 (3)	H94G—C94E—H94H	108.3
C307—C306—C301	86 (2)	C94E—C95E—C90E	110 (2)
C305—C306—H306	125.3	C94E—C95E—H95G	109.7
C307—C306—H306	125.3	C90E—C95E—H95G	109.7
C301—C306—H306	125.3	C94E—C95E—H95H	109.7
C306—C307—C302	96 (3)	C90E—C95E—H95H	109.7
C306—C307—C308	86 (3)	H95G—C95E—H95H	108.2
C302—C307—C308	87 (2)	C95D—C90D—C91D	110 (3)
C306—C307—H307	125.5	C95D—C90D—H90K	109.6
C302—C307—H307	125.5	C91D—C90D—H90K	109.6
C308—C307—H307	125.5	C95D—C90D—H90L	109.6
C305—C308—C303	92 (3)	C91D—C90D—H90L	109.6
C305—C308—C313	128 (3)	H90K—C90D—H90L	108.1
C303—C308—C313	119 (3)	C90D—C91D—C92D	110 (2)
C305—C308—C307	88 (3)	C90D—C91D—H91K	109.7
C303—C308—C307	92 (2)	C92D—C91D—H91K	109.7
C313—C308—C307	127 (3)	C90D—C91D—H91L	109.7
O311—C309—O310	121 (5)	C92D—C91D—H91L	109.7
O311—C309—C301	127 (3)	H91K—C91D—H91L	108.2
O310—C309—C301	112 (3)	C91D—C92D—C93D	109 (3)
C309—O310—C312	114 (3)	C91D—C92D—H92K	109.9
O310—C312—H31A	109.5	C93D—C92D—H92K	109.9
O310—C312—H31B	109.5	C91D—C92D—H92L	109.9
H31A—C312—H31B	109.5	C93D—C92D—H92L	109.9
O310—C312—H31C	109.5	H92K—C92D—H92L	108.3
H31A—C312—H31C	109.5	C92D—C93D—C94D	109 (3)
H31B—C312—H31C	109.5	C92D—C93D—H93K	109.9
O315—C313—O314	128 (5)	C94D—C93D—H93K	109.9
O315—C313—C308	118 (4)	C92D—C93D—H93L	109.9
O314—C313—C308	113 (3)	C94D—C93D—H93L	109.9
C313—O314—C316	110 (3)	H93K—C93D—H93L	108.3
O314—C316—H31D	109.5	C95D—C94D—C93D	110 (2)
O314—C316—H31E	109.5	C95D—C94D—H94K	109.8
H31D—C316—H31E	109.5	C93D—C94D—H94K	109.8
O314—C316—H31F	109.5	C95D—C94D—H94L	109.8
H31D—C316—H31F	109.5	C93D—C94D—H94L	109.8
H31E—C316—H31F	109.5	H94K—C94D—H94L	108.2
C409—C401—C404	122 (5)	C90D—C95D—C94D	110 (3)
C409—C401—C402	125 (4)	C90D—C95D—H95K	109.8
C404—C401—C402	90 (3)	C94D—C95D—H95K	109.8
C409—C401—C406	128 (4)	C90D—C95D—H95L	109.8
C404—C401—C406	90 (4)	C94D—C95D—H95L	109.8
C402—C401—C406	90 (4)	H95K—C95D—H95L	108.2
C403—C402—C407	87 (3)	N211—Zn5C—N261^vi	99.6 (15)
C403—C402—C401	90 (3)	N211—Zn5C—I52C	100.2 (15)
C407—C402—C401	92 (4)	N261^vi—Zn5C—I52C	101.3 (16)
C403—C402—H402	125.2	N211—Zn5C—I51C	111.0 (15)
C407—C402—H402	125.3	N261^vi—Zn5C—I51C	114.4 (16)
C401—C402—H402	125.3	I52C—Zn5C—I51C	126.3 (13)
C402—C403—C404	93 (4)
C106—N101—C102—C103	4 (3)	C402—C401—C404—C405	89 (4)
Zn1—N101—C102—C103	−178.2 (19)	C406—C401—C404—C405	−1 (4)
N101—C102—C103—C104	−7 (4)	C402—C403—C404—C401	−7 (4)
C102—C103—C104—C105	6 (3)	C408—C403—C404—C401	90 (4)
C102—C103—C104—C131	−178 (2)	C402—C403—C404—C405	−95 (3)
C103—C104—C105—C106	−2 (3)	C408—C403—C404—C405	2 (4)
C131—C104—C105—C106	−177.8 (18)	C401—C404—C405—C406	2 (4)
C102—N101—C106—C105	1 (3)	C403—C404—C405—C406	88 (4)
Zn1—N101—C106—C105	−177.1 (17)	C401—C404—C405—C408	−89 (4)
C104—C105—C106—N101	−2 (3)	C403—C404—C405—C408	−2 (4)
C116—N111—C112—C113	−2 (3)	C408—C405—C406—C401	95 (4)
Zn2—N111—C112—C113	173.8 (15)	C404—C405—C406—C401	−1 (4)
N111—C112—C113—C114	3 (3)	C408—C405—C406—C407	8 (4)
C112—C113—C114—C115	−1 (3)	C404—C405—C406—C407	−88 (4)
C112—C113—C114—C133	−179.3 (18)	C409—C401—C406—C405	135 (5)
C113—C114—C115—C116	0 (3)	C404—C401—C406—C405	2 (4)
C133—C114—C115—C116	178 (2)	C402—C401—C406—C405	−88 (3)
C112—N111—C116—C115	1 (4)	C409—C401—C406—C407	−134 (5)
Zn2—N111—C116—C115	−175.4 (19)	C404—C401—C406—C407	93 (3)
C114—C115—C116—N111	0 (4)	C402—C401—C406—C407	4 (3)
C126—N121—C122—C123	0 (5)	C403—C402—C407—C408	−1 (4)
Zn3—N121—C122—C123	−172 (3)	C401—C402—C407—C408	90 (4)
N121—C122—C123—C124	2 (5)	C403—C402—C407—C406	−87 (3)
C122—C123—C124—C125	−2 (4)	C401—C402—C407—C406	4 (3)
C122—C123—C124—C135	−180 (3)	C405—C406—C407—C402	87 (4)
C123—C124—C125—C126	1 (4)	C401—C406—C407—C402	−4 (3)
C135—C124—C125—C126	179 (2)	C405—C406—C407—C408	−8 (4)
C122—N121—C126—C125	−1 (4)	C401—C406—C407—C408	−99 (3)
Zn3—N121—C126—C125	170.1 (19)	C406—C405—C408—C413	133 (6)
C124—C125—C126—N121	1 (4)	C404—C405—C408—C413	−137 (6)
C103—C104—C131—N132	171 (2)	C406—C405—C408—C407	−9 (4)
C105—C104—C131—N132	−13 (3)	C404—C405—C408—C407	82 (4)
C103—C104—C131—N136	−10 (3)	C406—C405—C408—C403	−88 (4)
C105—C104—C131—N136	165.9 (17)	C404—C405—C408—C403	2 (4)
N136—C131—N132—C133	4 (3)	C402—C407—C408—C413	138 (7)
C104—C131—N132—C133	−177.3 (17)	C406—C407—C408—C413	−132 (7)
C131—N132—C133—N134	−5 (3)	C402—C407—C408—C405	−83 (4)
C131—N132—C133—C114	171.6 (16)	C406—C407—C408—C405	8 (4)
C115—C114—C133—N132	−167.7 (18)	C402—C407—C408—C403	1 (4)
C113—C114—C133—N132	10 (3)	C406—C407—C408—C403	91 (4)
C115—C114—C133—N134	9 (3)	C402—C403—C408—C413	−134 (5)
C113—C114—C133—N134	−173.2 (17)	C404—C403—C408—C413	132 (5)
N132—C133—N134—C135	0 (3)	C402—C403—C408—C405	91 (4)
C114—C133—N134—C135	−176.8 (16)	C404—C403—C408—C405	−2 (4)
C133—N134—C135—N136	8 (3)	C402—C403—C408—C407	−1 (4)
C133—N134—C135—C124	−168.5 (16)	C404—C403—C408—C407	−94 (4)
C125—C124—C135—N134	−8 (3)	C404—C401—C409—O411	−134 (7)
C123—C124—C135—N134	170 (2)	C402—C401—C409—O411	−18 (9)
C125—C124—C135—N136	175 (2)	C406—C401—C409—O411	106 (8)
C123—C124—C135—N136	−7 (3)	C404—C401—C409—O410	57 (7)
N134—C135—N136—C131	−9 (3)	C402—C401—C409—O410	173 (5)
C124—C135—N136—C131	167.6 (16)	C406—C401—C409—O410	−63 (7)
N132—C131—N136—C135	3 (3)	O411—C409—O410—C412	−2 (11)
C104—C131—N136—C135	−176.5 (17)	C401—C409—O410—C412	167 (6)
C146—N141—C142—C143	−4 (3)	C405—C408—C413—O414	69 (10)
Zn2—N141—C142—C143	178.8 (13)	C407—C408—C413—O414	−164 (6)
N141—C142—C143—C144	0 (3)	C403—C408—C413—O414	−49 (9)
C142—C143—C144—C145	2 (3)	C405—C408—C413—O415	−93 (8)
C142—C143—C144—C171	177.0 (16)	C407—C408—C413—O415	34 (11)
C143—C144—C145—C146	1 (3)	C403—C408—C413—O415	149 (7)
C171—C144—C145—C146	−175 (2)	O415—C413—O414—C416	−18 (12)
C142—N141—C146—C145	6 (4)	C408—C413—O414—C416	−179 (6)
Zn2—N141—C146—C145	−176 (2)	C509—C501—C502—C507	136 (4)
C144—C145—C146—N141	−5 (4)	C504—C501—C502—C507	−94 (3)
C156—N151—C152—C153	5 (3)	C506—C501—C502—C507	−4 (3)
Zn4—N151—C152—C153	−166.6 (14)	C509—C501—C502—C503	−129 (4)
N151—C152—C153—C154	−3 (3)	C504—C501—C502—C503	0 (3)
C152—C153—C154—C155	1 (3)	C506—C501—C502—C503	90 (3)
C152—C153—C154—C173	178.9 (17)	C501—C502—C503—C508	−87 (3)
C153—C154—C155—C156	−1 (3)	C507—C502—C503—C508	−3 (3)
C173—C154—C155—C156	−179 (2)	C501—C502—C503—C504	0 (2)
C152—N151—C156—C155	−4 (4)	C507—C502—C503—C504	83 (3)
Zn4—N151—C156—C155	168 (2)	C509—C501—C504—C505	−136 (3)
C154—C155—C156—N151	2 (4)	C506—C501—C504—C505	−4 (3)
C166—N161—C162—C163	2 (4)	C502—C501—C504—C505	90 (3)
Zn3^iii—N161—C162—C163	−176.5 (18)	C509—C501—C504—C503	134 (3)
N161—C162—C163—C164	−3 (4)	C506—C501—C504—C503	−94 (3)
C162—C163—C164—C165	3 (3)	C502—C501—C504—C503	0 (3)
C162—C163—C164—C175	176 (2)	C508—C503—C504—C505	−2 (3)
C163—C164—C165—C166	−3 (3)	C502—C503—C504—C505	−88 (3)
C175—C164—C165—C166	−176.0 (19)	C508—C503—C504—C501	87 (3)
C162—N161—C166—C165	−2 (3)	C502—C503—C504—C501	0 (3)
Zn3^iii—N161—C166—C165	176.8 (17)	C501—C504—C505—C506	4 (3)
C164—C165—C166—N161	2 (3)	C503—C504—C505—C506	93 (3)
C143—C144—C171—N172	−27 (2)	C501—C504—C505—C508	−87 (3)
C145—C144—C171—N172	148.9 (18)	C503—C504—C505—C508	2 (3)
C143—C144—C171—N176	156.9 (16)	C504—C505—C506—C507	−90 (3)
C145—C144—C171—N176	−28 (2)	C508—C505—C506—C507	1 (3)
N176—C171—N172—C173	2 (2)	C504—C505—C506—C501	−4 (3)
C144—C171—N172—C173	−173.9 (15)	C508—C505—C506—C501	88 (3)
C171—N172—C173—N174	−2 (3)	C509—C501—C506—C505	130 (4)
C171—N172—C173—C154	176.4 (15)	C504—C501—C506—C505	4 (3)
C153—C154—C173—N174	179.7 (16)	C502—C501—C506—C505	−90 (3)
C155—C154—C173—N174	−3 (2)	C509—C501—C506—C507	−136 (4)
C153—C154—C173—N172	1 (3)	C504—C501—C506—C507	99 (3)
C155—C154—C173—N172	178.9 (17)	C502—C501—C506—C507	4 (3)
N172—C173—N174—C175	2 (3)	C505—C506—C507—C502	84 (3)
C154—C173—N174—C175	−176.4 (16)	C501—C506—C507—C502	−4 (3)
C173—N174—C175—N176	−2 (3)	C505—C506—C507—C508	−1 (3)
C173—N174—C175—C164	174.2 (15)	C501—C506—C507—C508	−89 (3)
C165—C164—C175—N176	−163.6 (19)	C501—C502—C507—C506	4 (3)
C163—C164—C175—N176	23 (3)	C503—C502—C507—C506	−83 (3)
C165—C164—C175—N174	20 (3)	C501—C502—C507—C508	90 (3)
C163—C164—C175—N174	−153.1 (19)	C503—C502—C507—C508	3 (3)
N174—C175—N176—C171	2 (3)	C506—C505—C508—C503	−95 (3)
C164—C175—N176—C171	−173.9 (15)	C504—C505—C508—C503	−2 (3)
N172—C171—N176—C175	−2 (2)	C506—C505—C508—C513	139 (3)
C144—C171—N176—C175	173.8 (15)	C504—C505—C508—C513	−128 (4)
C206—N201—C202—C203	−1 (4)	C506—C505—C508—C507	−1 (3)
Zn4—N201—C202—C203	169.4 (19)	C504—C505—C508—C507	92 (3)
N201—C202—C203—C204	5 (4)	C502—C503—C508—C505	92 (3)
C202—C203—C204—C205	−7 (4)	C504—C503—C508—C505	2 (3)
C202—C203—C204—C231	180 (2)	C502—C503—C508—C513	−134 (4)
C203—C204—C205—C206	6 (4)	C504—C503—C508—C513	136 (4)
C231—C204—C205—C206	180 (3)	C502—C503—C508—C507	3 (3)
C202—N201—C206—C205	0 (5)	C504—C503—C508—C507	−87 (3)
Zn4—N201—C206—C205	−171 (3)	C506—C507—C508—C505	1 (3)
C204—C205—C206—N201	−3 (6)	C502—C507—C508—C505	−95 (3)
C216—N211—C212—C213	−1 (5)	C506—C507—C508—C503	93 (3)
Zn5C—N211—C212—C213	−169 (2)	C502—C507—C508—C503	−3 (3)
Zn5B—N211—C212—C213	173 (2)	C506—C507—C508—C513	−139 (4)
Zn5A—N211—C212—C213	162 (2)	C502—C507—C508—C513	125 (4)
N211—C212—C213—C214	−2 (4)	C504—C501—C509—O511	72 (9)
C212—C213—C214—C215	2 (4)	C506—C501—C509—O511	−40 (10)
C212—C213—C214—C235	−176 (2)	C502—C501—C509—O511	−168 (8)
C213—C214—C215—C216	0 (4)	C504—C501—C509—O510	−96 (6)
C235—C214—C215—C216	178 (2)	C506—C501—C509—O510	151 (6)
C212—N211—C216—C215	3 (5)	C502—C501—C509—O510	23 (7)
Zn5C—N211—C216—C215	173 (3)	O511—C509—O510—C512	17 (13)
Zn5B—N211—C216—C215	−171 (2)	C501—C509—O510—C512	−174 (6)
Zn5A—N211—C216—C215	−157 (2)	C505—C508—C513—O515	77 (7)
C214—C215—C216—N211	−2 (5)	C503—C508—C513—O515	−39 (7)
C226—N221—C222—C223	−3 (3)	C507—C508—C513—O515	−158 (6)
Zn6—N221—C222—C223	178.1 (15)	C505—C508—C513—O514	−138 (5)
N221—C222—C223—C224	−3 (3)	C503—C508—C513—O514	107 (5)
C222—C223—C224—C225	6 (3)	C507—C508—C513—O514	−13 (6)
C222—C223—C224—C233	−172.1 (17)	O515—C513—O514—C516	−45 (9)
C223—C224—C225—C226	−4 (3)	C508—C513—O514—C516	174 (6)
C233—C224—C225—C226	174.5 (17)	C609—C601—C602—C607	135 (4)
C222—N221—C226—C225	5 (3)	C604—C601—C602—C607	−95 (3)
Zn6—N221—C226—C225	−175.7 (17)	C606—C601—C602—C607	−5 (3)
C224—C225—C226—N221	−2 (3)	C609—C601—C602—C603	−130 (4)
C203—C204—C231—N236	4 (3)	C604—C601—C602—C603	0 (3)
C205—C204—C231—N236	−169 (2)	C606—C601—C602—C603	89 (3)
C203—C204—C231—N232	−177 (2)	C601—C602—C603—C608	−87 (3)
C205—C204—C231—N232	10 (3)	C607—C602—C603—C608	−4 (3)
N236—C231—N232—C233	−5 (3)	C601—C602—C603—C604	0 (3)
C204—C231—N232—C233	175.6 (16)	C607—C602—C603—C604	83 (3)
C231—N232—C233—N234	7 (3)	C609—C601—C604—C605	−135 (3)
C231—N232—C233—C224	−172.3 (16)	C606—C601—C604—C605	−5 (3)
C223—C224—C233—N232	174.9 (19)	C602—C601—C604—C605	90 (3)
C225—C224—C233—N232	−4 (2)	C609—C601—C604—C603	135 (3)
C223—C224—C233—N234	−5 (3)	C606—C601—C604—C603	−94 (3)
C225—C224—C233—N234	176.5 (16)	C602—C601—C604—C603	0 (3)
N232—C233—N234—C235	−5 (2)	C608—C603—C604—C601	86 (3)
C224—C233—N234—C235	174.7 (15)	C602—C603—C604—C601	0 (3)
C233—N234—C235—N236	0 (3)	C608—C603—C604—C605	−3 (3)
C233—N234—C235—C214	174.9 (17)	C602—C603—C604—C605	−89 (3)
C213—C214—C235—N236	−167 (2)	C601—C604—C605—C606	5 (3)
C215—C214—C235—N236	15 (3)	C603—C604—C605—C606	94 (3)
C213—C214—C235—N234	18 (3)	C601—C604—C605—C608	−87 (3)
C215—C214—C235—N234	−160 (2)	C603—C604—C605—C608	3 (3)
N232—C231—N236—C235	1 (3)	C608—C605—C606—C607	2 (3)
C204—C231—N236—C235	−179.8 (16)	C604—C605—C606—C607	−90 (3)
N234—C235—N236—C231	2 (3)	C608—C605—C606—C601	88 (3)
C214—C235—N236—C231	−173.1 (18)	C604—C605—C606—C601	−5 (3)
C246—N241—C242—C243	5 (5)	C609—C601—C606—C605	131 (4)
Zn6—N241—C242—C243	−176 (3)	C604—C601—C606—C605	5 (3)
N241—C242—C243—C244	−6 (5)	C602—C601—C606—C605	−89 (3)
C242—C243—C244—C245	5 (4)	C609—C601—C606—C607	−135 (3)
C242—C243—C244—C271	−179 (3)	C604—C601—C606—C607	99 (3)
C243—C244—C245—C246	−3 (3)	C602—C601—C606—C607	5 (3)
C271—C244—C245—C246	−179 (2)	C605—C606—C607—C602	84 (3)
C242—N241—C246—C245	−3 (4)	C601—C606—C607—C602	−5 (3)
Zn6—N241—C246—C245	177.6 (18)	C605—C606—C607—C608	−2 (3)
C244—C245—C246—N241	2 (4)	C601—C606—C607—C608	−90 (2)
C256—N251—C252—C253	−2 (2)	C601—C602—C607—C606	5 (3)
Zn1^iv—N251—C252—C253	168.6 (13)	C603—C602—C607—C606	−82 (3)
N251—C252—C253—C254	0 (3)	C601—C602—C607—C608	91 (3)
C252—C253—C254—C255	3 (2)	C603—C602—C607—C608	4 (3)
C252—C253—C254—C273	−179.7 (15)	C606—C605—C608—C603	−95 (3)
C253—C254—C255—C256	−4 (2)	C604—C605—C608—C603	−3 (3)
C273—C254—C255—C256	179.1 (14)	C606—C605—C608—C613	137 (4)
C252—N251—C256—C255	2 (2)	C604—C605—C608—C613	−130 (4)
Zn1^iv—N251—C256—C255	−169.8 (13)	C606—C605—C608—C607	−2 (3)
C254—C255—C256—N251	1 (2)	C604—C605—C608—C607	91 (3)
C266—N261—C262—C263	−3 (6)	C602—C603—C608—C605	92 (3)
Zn5C^v—N261—C262—C263	177 (4)	C604—C603—C608—C605	3 (3)
Zn5B^v—N261—C262—C263	−179 (4)	C602—C603—C608—C613	−133 (3)
Zn5A^v—N261—C262—C263	−172 (3)	C604—C603—C608—C613	138 (3)
N261—C262—C263—C264	1 (6)	C602—C603—C608—C607	4 (3)
C262—C263—C264—C265	1 (5)	C604—C603—C608—C607	−85 (3)
C262—C263—C264—C275	175 (3)	C606—C607—C608—C605	2 (3)
C263—C264—C265—C266	−1 (4)	C602—C607—C608—C605	−95 (3)
C275—C264—C265—C266	−173.8 (19)	C606—C607—C608—C603	93 (3)
C262—N261—C266—C265	3 (4)	C602—C607—C608—C603	−4 (3)
Zn5C^v—N261—C266—C265	−176 (2)	C606—C607—C608—C613	−138 (4)
Zn5B^v—N261—C266—C265	179.0 (18)	C602—C607—C608—C613	126 (4)
Zn5A^v—N261—C266—C265	173.9 (19)	C604—C601—C609—O611	−106 (6)
C264—C265—C266—N261	−1 (4)	C606—C601—C609—O611	141 (6)
C245—C244—C271—N276	1 (3)	C602—C601—C609—O611	13 (8)
C243—C244—C271—N276	−174 (2)	C604—C601—C609—O610	55 (7)
C245—C244—C271—N272	179.5 (18)	C606—C601—C609—O610	−57 (7)
C243—C244—C271—N272	4 (3)	C602—C601—C609—O610	174 (6)
N276—C271—N272—C273	0 (2)	O611—C609—O610—C612	−1 (11)
C244—C271—N272—C273	−178.4 (13)	C601—C609—O610—C612	−165 (7)
C271—N272—C273—N274	−2 (2)	C605—C608—C613—O615	−1 (7)
C271—N272—C273—C254	177.8 (12)	C603—C608—C613—O615	−118 (5)
C255—C254—C273—N272	3 (2)	C607—C608—C613—O615	123 (6)
C253—C254—C273—N272	−173.7 (14)	C605—C608—C613—O614	180 (5)
C255—C254—C273—N274	−176.9 (14)	C603—C608—C613—O614	64 (6)
C253—C254—C273—N274	6 (2)	C607—C608—C613—O614	−56 (6)
N272—C273—N274—C275	4 (2)	O615—C613—O614—C616	−11 (9)
C254—C273—N274—C275	−175.8 (12)	C608—C613—O614—C616	168 (5)
C273—N274—C275—N276	−4 (2)	C709—C701—C702—C703	−134 (5)
C273—N274—C275—C264	177.0 (14)	C704—C701—C702—C703	−6 (4)
C265—C264—C275—N276	−161.7 (18)	C706—C701—C702—C703	85 (3)
C263—C264—C275—N276	25 (3)	C709—C701—C702—C707	138 (5)
C265—C264—C275—N274	17 (3)	C704—C701—C702—C707	−94 (4)
C263—C264—C275—N274	−156 (2)	C706—C701—C702—C707	−3 (3)
N272—C271—N276—C275	0 (2)	C707—C702—C703—C704	98 (4)
C244—C271—N276—C275	178.1 (13)	C701—C702—C703—C704	6 (4)
N274—C275—N276—C271	2 (2)	C707—C702—C703—C708	0 (4)
C264—C275—N276—C271	−178.8 (14)	C701—C702—C703—C708	−92 (4)
C309—C301—C302—C307	−133 (3)	C709—C701—C704—C703	137 (5)
C304—C301—C302—C307	94 (3)	C702—C701—C704—C703	5 (4)
C306—C301—C302—C307	4 (3)	C706—C701—C704—C703	−84 (4)
C309—C301—C302—C303	133 (3)	C709—C701—C704—C705	−141 (5)
C304—C301—C302—C303	1 (2)	C702—C701—C704—C705	88 (4)
C306—C301—C302—C303	−89 (2)	C706—C701—C704—C705	−2 (3)
C301—C302—C303—C308	85 (2)	C702—C703—C704—C701	−6 (4)
C307—C302—C303—C308	2 (3)	C708—C703—C704—C701	91 (4)
C301—C302—C303—C304	−1 (2)	C702—C703—C704—C705	−94 (3)
C307—C302—C303—C304	−84 (3)	C708—C703—C704—C705	3 (4)
C309—C301—C304—C305	128 (3)	C701—C704—C705—C706	2 (4)
C302—C301—C304—C305	−92 (3)	C703—C704—C705—C706	89 (3)
C306—C301—C304—C305	3 (3)	C701—C704—C705—C708	−90 (4)
C309—C301—C304—C303	−142 (2)	C703—C704—C705—C708	−3 (4)
C302—C301—C304—C303	−1 (2)	C708—C705—C706—C701	94 (4)
C306—C301—C304—C303	94 (3)	C704—C705—C706—C701	−2 (4)
C308—C303—C304—C305	1 (3)	C708—C705—C706—C707	7 (4)
C302—C303—C304—C305	89 (3)	C704—C705—C706—C707	−89 (4)
C308—C303—C304—C301	−87 (2)	C709—C701—C706—C705	135 (5)
C302—C303—C304—C301	1 (2)	C704—C701—C706—C705	2 (4)
C301—C304—C305—C306	−3 (3)	C702—C701—C706—C705	−88 (3)
C303—C304—C305—C306	−92 (3)	C709—C701—C706—C707	−135 (5)
C301—C304—C305—C308	88 (3)	C704—C701—C706—C707	93 (3)
C303—C304—C305—C308	−1 (3)	C702—C701—C706—C707	3 (3)
C308—C305—C306—C307	−2 (3)	C703—C702—C707—C708	0 (4)
C304—C305—C306—C307	89 (3)	C701—C702—C707—C708	90 (4)
C308—C305—C306—C301	−88 (3)	C703—C702—C707—C706	−87 (3)
C304—C305—C306—C301	3 (3)	C701—C702—C707—C706	3 (3)
C309—C301—C306—C305	−126 (3)	C705—C706—C707—C702	88 (4)
C304—C301—C306—C305	−3 (3)	C701—C706—C707—C702	−3 (3)
C302—C301—C306—C305	91 (3)	C705—C706—C707—C708	−7 (4)
C309—C301—C306—C307	139 (3)	C701—C706—C707—C708	−98 (3)
C304—C301—C306—C307	−98 (3)	C706—C705—C708—C713	135 (7)
C302—C301—C306—C307	−4 (3)	C704—C705—C708—C713	−134 (7)
C305—C306—C307—C302	−84 (3)	C706—C705—C708—C707	−7 (4)
C301—C306—C307—C302	4 (3)	C704—C705—C708—C707	83 (4)
C305—C306—C307—C308	2 (3)	C706—C705—C708—C703	−87 (4)
C301—C306—C307—C308	91 (2)	C704—C705—C708—C703	3 (4)
C301—C302—C307—C306	−4 (3)	C702—C707—C708—C713	134 (6)
C303—C302—C307—C306	83 (3)	C706—C707—C708—C713	−136 (6)
C301—C302—C307—C308	−90 (2)	C702—C707—C708—C705	−83 (4)
C303—C302—C307—C308	−2 (3)	C706—C707—C708—C705	7 (4)
C306—C305—C308—C303	95 (3)	C702—C707—C708—C703	0 (4)
C304—C305—C308—C303	1 (3)	C706—C707—C708—C703	90 (4)
C306—C305—C308—C313	−135 (3)	C702—C703—C708—C713	−132 (5)
C304—C305—C308—C313	131 (3)	C704—C703—C708—C713	134 (5)
C306—C305—C308—C307	2 (3)	C702—C703—C708—C705	91 (4)
C304—C305—C308—C307	−91 (3)	C704—C703—C708—C705	−3 (4)
C304—C303—C308—C305	−1 (3)	C702—C703—C708—C707	0 (4)
C302—C303—C308—C305	−91 (3)	C704—C703—C708—C707	−94 (4)
C304—C303—C308—C313	−138 (3)	C704—C701—C709—O711	−143 (8)
C302—C303—C308—C313	133 (3)	C702—C701—C709—O711	−28 (11)
C304—C303—C308—C307	87 (3)	C706—C701—C709—O711	96 (9)
C302—C303—C308—C307	−2 (3)	C704—C701—C709—O710	50 (7)
C306—C307—C308—C305	−2 (3)	C702—C701—C709—O710	165 (5)
C302—C307—C308—C305	94 (3)	C706—C701—C709—O710	−71 (7)
C306—C307—C308—C303	−94 (3)	O711—C709—O710—C712	6 (13)
C302—C307—C308—C303	2 (3)	C701—C709—O710—C712	173 (6)
C306—C307—C308—C313	136 (3)	C705—C708—C713—O714	150 (6)
C302—C307—C308—C313	−127 (3)	C707—C708—C713—O714	−81 (9)
C304—C301—C309—O311	−37 (5)	C703—C708—C713—O714	31 (9)
C302—C301—C309—O311	−161 (4)	C705—C708—C713—O715	−46 (10)
C306—C301—C309—O311	71 (5)	C707—C708—C713—O715	84 (7)
C304—C301—C309—O310	147 (3)	C703—C708—C713—O715	−165 (7)
C302—C301—C309—O310	23 (5)	O715—C713—O714—C716	6 (11)
C306—C301—C309—O310	−105 (3)	C708—C713—O714—C716	170 (7)
O311—C309—O310—C312	2 (5)	C95A—C90A—C91A—C92A	−64 (5)
C301—C309—O310—C312	178 (2)	C90A—C91A—C92A—C93A	63 (5)
C305—C308—C313—O315	33 (5)	C91A—C92A—C93A—C94A	−61 (6)
C303—C308—C313—O315	152 (3)	C92A—C93A—C94A—C95A	59 (6)
C307—C308—C313—O315	−90 (5)	C93A—C94A—C95A—C90A	−60 (6)
C305—C308—C313—O314	−147 (4)	C91A—C90A—C95A—C94A	64 (5)
C303—C308—C313—O314	−28 (5)	C95B—C90B—C91B—C92B	−62 (4)
C307—C308—C313—O314	90 (4)	C90B—C91B—C92B—C93B	60 (5)
O315—C313—O314—C316	−2 (7)	C91B—C92B—C93B—C94B	−59 (5)
C308—C313—O314—C316	178 (3)	C92B—C93B—C94B—C95B	62 (5)
C409—C401—C402—C403	−138 (5)	C91B—C90B—C95B—C94B	63 (4)
C404—C401—C402—C403	−7 (4)	C93B—C94B—C95B—C90B	−64 (5)
C406—C401—C402—C403	84 (3)	C95E—C90E—C91E—C92E	67 (7)
C409—C401—C402—C407	135 (5)	C90E—C91E—C92E—C93E	−46 (11)
C404—C401—C402—C407	−94 (4)	C91E—C92E—C93E—C94E	−19 (12)
C406—C401—C402—C407	−4 (3)	C92E—C93E—C94E—C95E	69 (7)
C407—C402—C403—C404	99 (4)	C93E—C94E—C95E—C90E	−48 (11)
C401—C402—C403—C404	7 (4)	C91E—C90E—C95E—C94E	−17 (13)
C407—C402—C403—C408	1 (4)	C95D—C90D—C91D—C92D	47 (10)
C401—C402—C403—C408	−91 (4)	C90D—C91D—C92D—C93D	17 (11)
C409—C401—C404—C403	139 (5)	C91D—C92D—C93D—C94D	−68 (6)
C402—C401—C404—C403	6 (4)	C92D—C93D—C94D—C95D	49 (10)
C406—C401—C404—C403	−84 (4)	C91D—C90D—C95D—C94D	−66 (7)
C409—C401—C404—C405	−138 (5)	C93D—C94D—C95D—C90D	15 (12)

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

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
C106—H106···I31B^vii	0.95	3.04	3.63 (3)	122
C112—H112···I22A	0.95	3.14	3.760 (19)	125
C113—H113···I32A^vii	0.95	3.23	3.961 (18)	136
C113—H113···I32B^vii	0.95	3.17	3.83 (2)	128
C116—H116···I42^viii	0.95	3.06	3.771 (18)	133
C122—H122···I31A	0.95	2.96	3.68 (2)	134
C122—H122···I31B	0.95	2.98	3.62 (3)	126
C142—H142···I21A	0.95	3.26	3.872 (18)	124
C142—H142···I21B	0.95	3.20	3.81 (2)	124
C153—H153···O515	0.95	2.49	3.39 (8)	158
C156—H156···I42	0.95	3.03	3.72 (2)	130
C162—H162···I31A^iii	0.95	3.31	3.81 (2)	115
C166—H166···I32A^iii	0.95	3.08	3.720 (17)	126
C166—H166···I32B^iii	0.95	3.12	3.82 (2)	133
C202—H202···I61^ix	0.95	3.24	3.83 (2)	122
C212—H212···I11A^x	0.95	3.18	3.99 (3)	145
C212—H212···I11B^x	0.95	2.93	3.74 (3)	145
C215—H215···I62^ix	0.95	3.12	3.85 (3)	135
C216—H216···I51A	0.95	3.20	3.78 (2)	121
C216—H216···I51B	0.95	3.07	3.69 (2)	124
C216—H216···I51C	0.95	3.26	3.84 (3)	121
C222—H222···I62	0.95	3.29	3.860 (18)	121
C223—H223···O611^xi	0.95	2.53	3.23 (6)	130
C223—H223···O615	0.95	2.20	3.07 (4)	152
C226—H226···I61	0.95	3.05	3.696 (18)	126
C242—H242···I62	0.95	3.13	3.73 (3)	122
C246—H246···O511	0.95	2.61	3.33 (4)	133
C252—H252···I12A^iv	0.95	3.17	3.84 (2)	129
C252—H252···I12B^iv	0.95	3.23	3.80 (2)	121
C256—H256···I11A^iv	0.95	3.13	3.726 (18)	122
C256—H256···I11B^iv	0.95	3.19	3.87 (2)	130
C262—H262···I51B^v	0.95	3.25	3.82 (4)	120
C262—H262···I51C^v	0.95	2.94	3.68 (3)	136
C265—H265···O715^xii	0.95	2.50	3.32 (6)	145
C266—H266···I52A^v	0.95	3.20	3.91 (3)	133
C266—H266···I52B^v	0.95	3.33	3.93 (3)	123
C416—H41D···I51B^v	0.98	3.29	4.23 (8)	161

Symmetry codes: (iii) x, y−1, z; (iv) x, y−1, z−1; (v) x+1, y+1, z; (vii) x+1, y, z; (viii) −x, −y+1, −z+1; (ix) x−1, y, z; (x) −x+1, −y+1, −z+1; (xi) −x, −y, −z; (xii) −x+1, −y+1, −z.

(cubane_twin_1)

Crystal data

C123H113.60I12N24O12.14Zn6	Z = 2
Mr = 4037.15	F(000) = 3865
Triclinic, P1	Dx = 1.823 Mg m^−3
a = 14.8303 (5) Å	Cu Kα radiation, λ = 1.54184 Å
b = 17.9130 (8) Å	Cell parameters from 12020 reflections
c = 29.8943 (8) Å	θ = 4.1–72.8°
α = 96.803 (3)°	µ = 21.35 mm^−1
β = 93.488 (3)°	T = 100 K
γ = 110.229 (4)°	Block, yellow
V = 7355.0 (5) Å^3	0.25 × 0.10 × 0.08 mm

Data collection

SuperNova, Dual, Cu at zero, AtlasS2 diffractometer	25281 independent reflections
Radiation source: micro-focus sealed X-ray tube, SuperNova (Cu) X-ray Source	13057 reflections with I > 2σ(I)
Mirror monochromator	Rint = 0.064
Detector resolution: 5.2332 pixels mm^-1	θmax = 74.4°, θmin = 3.4°
ω scans	h = −18→18
Absorption correction: gaussian CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015) 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 = −22→15
Tmin = 0.065, Tmax = 0.316	l = −35→37
48840 measured reflections

Refinement

Refinement on F^2	Primary atom site location: iterative
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.053	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.131	H-atom parameters constrained
S = 0.87	w = 1/[σ^2(Fo^2) + (0.0592P)^2] where P = (Fo^2 + 2Fc^2)/3
25281 reflections	(Δ/σ)max = 0.002
2148 parameters	Δρmax = 0.75 e Å^−3
984 restraints	Δρmin = −0.81 e Å^−3

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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
Zn1	1.05321 (7)	1.34645 (8)	0.90652 (4)	0.0592 (3)
Zn2	0.72123 (8)	0.75351 (7)	0.56217 (5)	0.0718 (4)
Zn4	−0.21753 (7)	0.34833 (7)	0.39967 (4)	0.0559 (3)
Zn6	0.46019 (8)	0.17367 (10)	0.21633 (5)	0.0767 (4)
N101	0.9443 (4)	1.2677 (4)	0.8592 (2)	0.0532 (18)
C102	0.8716 (6)	1.2913 (6)	0.8455 (3)	0.071 (3)
H102	0.8718	1.3426	0.8581	0.085*
C103	0.7973 (6)	1.2432 (6)	0.8137 (3)	0.071 (3)
H103	0.7457	1.2606	0.8055	0.085*
C104	0.7970 (5)	1.1698 (5)	0.7936 (3)	0.052 (2)
C105	0.8719 (6)	1.1469 (5)	0.8070 (3)	0.061 (2)
H105	0.8746	1.0969	0.7938	0.073*
C106	0.9448 (6)	1.1977 (6)	0.8405 (3)	0.063 (3)
H106	0.9962	1.1809	0.8499	0.075*
N111	0.6972 (4)	0.8334 (4)	0.6115 (3)	0.064 (2)
C112	0.7571 (6)	0.8683 (5)	0.6487 (3)	0.065 (3)
H112	0.8112	0.8527	0.6545	0.078*
C113	0.7440 (5)	0.9263 (5)	0.6793 (3)	0.061 (3)
H113	0.7885	0.9501	0.7057	0.074*
C114	0.6656 (5)	0.9497 (5)	0.6714 (3)	0.051 (2)
C115	0.6025 (5)	0.9133 (6)	0.6329 (3)	0.072 (3)
H115	0.5474	0.9275	0.6267	0.086*
C116	0.6203 (6)	0.8558 (6)	0.6034 (3)	0.075 (3)
H116	0.5773	0.8314	0.5766	0.090*
N121	0.2964 (5)	1.1240 (5)	0.7380 (3)	0.0597 (19)
C122	0.3719 (6)	1.1642 (6)	0.7671 (4)	0.090 (4)
H122	0.3658	1.2013	0.7911	0.108*
C123	0.4613 (6)	1.1551 (6)	0.7646 (4)	0.092 (4)
H123	0.5149	1.1856	0.7862	0.110*
C124	0.4702 (5)	1.1006 (5)	0.7297 (3)	0.050 (2)
C125	0.3914 (5)	1.0568 (6)	0.7012 (3)	0.071 (3)
H125	0.3943	1.0174	0.6776	0.086*
C126	0.3038 (6)	1.0703 (7)	0.7067 (4)	0.077 (3)
H126	0.2480	1.0386	0.6866	0.092*
C131	0.7163 (5)	1.1186 (5)	0.7596 (3)	0.051 (2)
N132	0.7256 (4)	1.0550 (4)	0.7357 (2)	0.0479 (17)
C133	0.6533 (5)	1.0145 (5)	0.7034 (3)	0.051 (2)
N134	0.5698 (4)	1.0288 (4)	0.6978 (2)	0.0523 (17)
C135	0.5642 (5)	1.0883 (5)	0.7267 (3)	0.053 (2)
N136	0.6368 (4)	1.1386 (4)	0.7569 (2)	0.0553 (18)
N141	0.5875 (5)	0.6606 (4)	0.5533 (3)	0.060 (2)
C142	0.5292 (5)	0.6344 (5)	0.5160 (3)	0.056 (2)
H142	0.5468	0.6600	0.4901	0.067*
C143	0.4421 (6)	0.5703 (5)	0.5127 (3)	0.057 (2)
H143	0.4005	0.5530	0.4851	0.068*
C144	0.4167 (5)	0.5323 (5)	0.5495 (3)	0.051 (2)
C145	0.4744 (6)	0.5605 (5)	0.5893 (4)	0.066 (3)
H145	0.4575	0.5369	0.6159	0.080*
C146	0.5609 (7)	0.6268 (6)	0.5895 (4)	0.081 (3)
H146	0.6020	0.6479	0.6172	0.097*
N151	−0.0931 (5)	0.3805 (5)	0.4448 (3)	0.0595 (19)
C152	−0.0106 (5)	0.4405 (5)	0.4412 (3)	0.051 (2)
H152	−0.0106	0.4767	0.4204	0.062*
C153	0.0750 (6)	0.4507 (5)	0.4671 (3)	0.051 (2)
H153	0.1330	0.4932	0.4639	0.061*
C154	0.0750 (5)	0.3993 (5)	0.4972 (3)	0.048 (2)
C155	−0.0117 (6)	0.3412 (6)	0.5023 (3)	0.070 (3)
H155	−0.0145	0.3064	0.5242	0.084*
C156	−0.0942 (6)	0.3335 (7)	0.4757 (4)	0.081 (3)
H156	−0.1535	0.2932	0.4796	0.098*
N161	0.1949 (5)	0.2174 (5)	0.6866 (2)	0.0565 (18)
C162	0.2717 (7)	0.2839 (7)	0.6886 (4)	0.071 (3)
H162	0.3169	0.3000	0.7150	0.086*
C163	0.2894 (7)	0.3309 (6)	0.6544 (4)	0.073 (3)
H163	0.3462	0.3775	0.6568	0.088*
C164	0.2227 (6)	0.3086 (5)	0.6169 (3)	0.050 (2)
C165	0.1443 (6)	0.2399 (6)	0.6144 (3)	0.068 (3)
H165	0.0980	0.2222	0.5884	0.082*
C166	0.1328 (6)	0.1965 (6)	0.6497 (3)	0.062 (2)
H166	0.0773	0.1490	0.6476	0.074*
C171	0.3239 (5)	0.4654 (5)	0.5484 (3)	0.049 (2)
N172	0.2484 (4)	0.4630 (4)	0.5204 (2)	0.0509 (17)
C173	0.1642 (5)	0.4042 (5)	0.5256 (3)	0.051 (2)
N174	0.1521 (4)	0.3525 (4)	0.5544 (2)	0.0522 (17)
C175	0.2326 (5)	0.3599 (5)	0.5814 (3)	0.055 (2)
N176	0.3211 (4)	0.4164 (4)	0.5782 (3)	0.0534 (18)
N201	−0.1832 (4)	0.2717 (4)	0.3525 (3)	0.060 (2)
C202	−0.2475 (6)	0.2075 (6)	0.3283 (4)	0.071 (3)
H202	−0.3122	0.1909	0.3357	0.085*
C203	−0.2253 (6)	0.1623 (6)	0.2922 (3)	0.067 (3)
H203	−0.2748	0.1179	0.2744	0.080*
C204	−0.1318 (5)	0.1827 (5)	0.2826 (3)	0.057 (2)
C205	−0.0634 (7)	0.2508 (7)	0.3081 (4)	0.103 (5)
H205	0.0021	0.2681	0.3017	0.123*
C206	−0.0911 (6)	0.2927 (7)	0.3422 (4)	0.097 (4)
H206	−0.0434	0.3388	0.3596	0.116*
N211	−0.3550 (6)	−0.1237 (5)	0.0844 (4)	0.092 (3)
C212	−0.2649 (7)	−0.1247 (6)	0.0875 (4)	0.092 (4)
H212	−0.2502	−0.1624	0.0669	0.110*
C213	−0.1925 (7)	−0.0726 (6)	0.1196 (4)	0.079 (3)
H213	−0.1288	−0.0736	0.1205	0.094*
C214	−0.2146 (6)	−0.0180 (5)	0.1509 (3)	0.062 (2)
C215	−0.3092 (6)	−0.0197 (6)	0.1473 (4)	0.080 (3)
H215	−0.3272	0.0159	0.1679	0.096*
C216	−0.3764 (7)	−0.0721 (7)	0.1142 (5)	0.096 (4)
H216	−0.4405	−0.0719	0.1122	0.115*
N221	0.3150 (4)	0.1592 (5)	0.2096 (3)	0.062 (2)
C222	0.2507 (6)	0.0991 (6)	0.1797 (3)	0.066 (3)
H222	0.2736	0.0656	0.1600	0.079*
C223	0.1521 (6)	0.0847 (6)	0.1771 (3)	0.062 (2)
H223	0.1081	0.0426	0.1555	0.075*
C224	0.1192 (5)	0.1331 (6)	0.2066 (3)	0.055 (2)
C225	0.1868 (6)	0.1950 (6)	0.2371 (3)	0.065 (3)
H225	0.1663	0.2289	0.2577	0.078*
C226	0.2828 (6)	0.2062 (6)	0.2372 (3)	0.072 (3)
H226	0.3283	0.2492	0.2577	0.087*
C231	−0.1045 (5)	0.1369 (5)	0.2455 (3)	0.051 (2)
N232	−0.0091 (4)	0.1597 (4)	0.2410 (2)	0.0552 (18)
C233	0.0126 (5)	0.1150 (5)	0.2086 (3)	0.049 (2)
N234	−0.0482 (4)	0.0562 (4)	0.1779 (2)	0.0540 (18)
C235	−0.1398 (6)	0.0418 (6)	0.1841 (3)	0.057 (2)
N236	−0.1728 (4)	0.0777 (4)	0.2185 (2)	0.0558 (18)
N241	0.5136 (5)	0.2451 (5)	0.1675 (3)	0.066 (2)
C242	0.5858 (8)	0.2322 (8)	0.1450 (5)	0.100 (4)
H242	0.6098	0.1917	0.1521	0.120*
C243	0.6236 (8)	0.2775 (8)	0.1122 (5)	0.097 (4)
H243	0.6716	0.2670	0.0955	0.116*
C244	0.5910 (6)	0.3393 (5)	0.1034 (3)	0.055 (2)
C245	0.5172 (7)	0.3495 (6)	0.1257 (3)	0.068 (3)
H245	0.4915	0.3892	0.1190	0.082*
C246	0.4814 (7)	0.3032 (7)	0.1570 (4)	0.075 (3)
H246	0.4310	0.3116	0.1726	0.090*
N251	0.9631 (4)	0.3815 (5)	−0.0513 (2)	0.0530 (19)
C252	0.9396 (6)	0.4471 (5)	−0.0561 (3)	0.051 (2)
H252	0.9738	0.4836	−0.0751	0.061*
C253	0.8674 (5)	0.4624 (5)	−0.0339 (3)	0.049 (2)
H253	0.8522	0.5088	−0.0379	0.059*
C254	0.8180 (5)	0.4109 (5)	−0.0063 (3)	0.049 (2)
C255	0.8437 (5)	0.3440 (5)	−0.0004 (3)	0.053 (2)
H255	0.8118	0.3075	0.0192	0.064*
C256	0.9165 (6)	0.3325 (6)	−0.0237 (3)	0.056 (2)
H256	0.9341	0.2873	−0.0197	0.068*
N261	0.5765 (7)	0.7066 (6)	0.0268 (6)	0.116 (5)
C262	0.5612 (12)	0.6680 (8)	0.0613 (8)	0.152 (9)
H262	0.5341	0.6888	0.0856	0.183*
C263	0.5813 (11)	0.5984 (7)	0.0655 (6)	0.131 (7)
H263	0.5700	0.5728	0.0917	0.158*
C264	0.6185 (6)	0.5692 (6)	0.0290 (4)	0.064 (3)
C265	0.6339 (6)	0.6077 (6)	−0.0069 (4)	0.067 (3)
H265	0.6602	0.5882	−0.0320	0.080*
C266	0.6107 (8)	0.6770 (7)	−0.0074 (5)	0.098 (4)
H266	0.6201	0.7034	−0.0335	0.118*
C271	0.6328 (5)	0.3912 (5)	0.0699 (3)	0.053 (2)
N272	0.7007 (4)	0.3736 (4)	0.0472 (2)	0.0505 (17)
C273	0.7376 (5)	0.4227 (5)	0.0178 (3)	0.053 (2)
N274	0.7127 (4)	0.4850 (4)	0.0090 (2)	0.0499 (17)
C275	0.6459 (5)	0.4963 (5)	0.0343 (3)	0.052 (2)
N276	0.6033 (4)	0.4508 (4)	0.0644 (2)	0.0523 (18)
I11A	1.1264 (4)	1.2753 (6)	0.9489 (3)	0.0525 (12)	0.43 (3)
I12A	1.1354 (4)	1.4712 (5)	0.86699 (19)	0.0543 (13)	0.43 (3)
I21A	0.7413 (2)	0.8197 (3)	0.49058 (12)	0.0648 (17)	0.40 (2)
I22A	0.8387 (3)	0.6986 (3)	0.60065 (12)	0.0694 (18)	0.40 (2)
Zn3A	0.1782 (4)	1.1599 (3)	0.74310 (17)	0.0449 (9)	0.655 (16)
I31A	0.21307 (17)	1.26641 (19)	0.81186 (9)	0.0741 (8)	0.655 (16)
I32A	0.02177 (18)	1.04208 (14)	0.72234 (8)	0.0587 (8)	0.655 (16)
I41A	−0.2126 (2)	0.46444 (17)	0.35854 (8)	0.0559 (7)	0.70 (2)
I42A	−0.3595 (2)	0.2611 (2)	0.43751 (8)	0.0567 (7)	0.70 (2)
Zn5A	−0.4367 (11)	−0.1783 (12)	0.0201 (8)	0.089 (4)	0.354 (10)
I51A	−0.6036 (3)	−0.1979 (5)	0.0369 (4)	0.119 (3)	0.354 (10)
I52A	−0.3495 (7)	−0.1151 (2)	−0.0482 (2)	0.0966 (16)	0.354 (10)
I61A	0.5302 (3)	0.2650 (3)	0.29443 (13)	0.0934 (10)	0.57 (2)
I62A	0.4796 (5)	0.0452 (4)	0.1911 (2)	0.0847 (10)	0.57 (2)
I11B	1.1221 (4)	1.2541 (8)	0.9519 (2)	0.0689 (16)	0.57 (3)
I12B	1.1433 (5)	1.4608 (6)	0.8692 (2)	0.0898 (15)	0.57 (3)
I21B	0.7426 (3)	0.8113 (3)	0.49057 (15)	0.149 (3)	0.60 (2)
I22B	0.8404 (2)	0.7033 (3)	0.60189 (14)	0.159 (4)	0.60 (2)
Zn3B	0.1657 (10)	1.1418 (12)	0.7339 (6)	0.102 (4)	0.345 (16)
I31B	0.1833 (13)	1.2314 (14)	0.8108 (3)	0.139 (4)	0.345 (16)
I32B	0.0183 (4)	1.0151 (12)	0.7090 (6)	0.132 (4)	0.345 (16)
I41B	−0.1938 (12)	0.4665 (6)	0.3567 (3)	0.111 (3)	0.30 (2)
I42B	−0.3523 (6)	0.2715 (7)	0.4367 (3)	0.089 (3)	0.30 (2)
Zn5B	−0.457 (2)	−0.1904 (17)	0.0276 (11)	0.124 (11)	0.347 (17)
I51B	−0.6161 (2)	−0.2203 (3)	0.0660 (4)	0.098 (4)	0.347 (17)
I52B	−0.4096 (8)	−0.1235 (3)	−0.03902 (16)	0.095 (4)	0.347 (17)
I61B	0.5284 (3)	0.2428 (10)	0.2909 (2)	0.120 (2)	0.43 (2)
I62B	0.4716 (6)	0.0288 (8)	0.1834 (4)	0.109 (2)	0.43 (2)
Zn5C	−0.4706 (13)	−0.2032 (12)	0.0474 (5)	0.087 (5)	0.299 (9)
I51C	−0.6216 (3)	−0.2479 (5)	0.0958 (4)	0.100 (2)	0.299 (9)
I52C	−0.4705 (9)	−0.1414 (5)	−0.0214 (3)	0.117 (3)	0.299 (9)
C301	−0.0291 (12)	0.5552 (15)	0.2788 (7)	0.144 (6)
C302	−0.0719 (10)	0.6228 (11)	0.2965 (6)	0.128 (6)
H302	−0.1423	0.6142	0.2955	0.154*
C303	0.0031 (10)	0.6466 (10)	0.3435 (6)	0.125 (6)
H303	−0.0125	0.6570	0.3751	0.150*
C304	0.0482 (12)	0.5818 (13)	0.3242 (7)	0.154 (8)
H304	0.0640	0.5435	0.3422	0.185*
C305	0.1227 (12)	0.6431 (16)	0.2982 (8)	0.190 (11)
H305	0.1932	0.6521	0.2988	0.228*
C306	0.0473 (14)	0.6160 (15)	0.2544 (7)	0.177 (8)
H306	0.0629	0.6040	0.2229	0.213*
C307	0.0031 (9)	0.6863 (13)	0.2714 (7)	0.151 (7)
H307	−0.0104	0.7251	0.2530	0.181*
C308	0.0779 (10)	0.7080 (14)	0.3175 (8)	0.151 (7)
C309	−0.075 (2)	0.471 (2)	0.2572 (10)	0.211 (11)
O310	−0.1681 (10)	0.4535 (10)	0.2406 (4)	0.172 (5)
O311	−0.0419 (18)	0.4169 (13)	0.2547 (9)	0.265 (11)
C312	−0.2175 (17)	0.3632 (18)	0.2171 (9)	0.33 (2)
H31A	−0.2844	0.3534	0.2055	0.491*
H31B	−0.1818	0.3530	0.1919	0.491*
H31C	−0.2168	0.3272	0.2392	0.491*
C313	0.1404 (13)	0.7875 (17)	0.3361 (10)	0.194 (10)
O314	0.0980 (8)	0.8216 (10)	0.3682 (5)	0.177 (7)
O315	0.2205 (8)	0.8256 (11)	0.3286 (7)	0.247 (10)
C316	0.1542 (14)	0.9058 (12)	0.3910 (9)	0.231 (14)
H31D	0.1160	0.9228	0.4129	0.347*
H31E	0.2149	0.9075	0.4067	0.347*
H31F	0.1683	0.9422	0.3682	0.347*
C401	−0.059 (3)	0.2628 (17)	0.1165 (11)	0.101 (9)	0.466 (7)
C402	0.016 (2)	0.304 (2)	0.1643 (9)	0.129 (11)	0.466 (7)
H402	0.0000	0.2928	0.1954	0.154*	0.466 (7)
C403	0.046 (3)	0.387 (2)	0.1492 (10)	0.141 (12)	0.466 (7)
H403	0.0487	0.4359	0.1695	0.170*	0.466 (7)
C404	−0.029 (2)	0.3493 (13)	0.1036 (9)	0.106 (9)	0.466 (7)
H404	−0.0752	0.3739	0.0916	0.127*	0.466 (7)
C405	0.060 (2)	0.3437 (19)	0.0808 (9)	0.126 (12)	0.466 (7)
H405	0.0722	0.3569	0.0496	0.152*	0.466 (7)
C406	0.033 (2)	0.2572 (17)	0.0928 (12)	0.127 (10)	0.466 (7)
H406	0.0332	0.2098	0.0714	0.152*	0.466 (7)
C407	0.101 (3)	0.291 (2)	0.1415 (13)	0.142 (11)	0.466 (7)
H407	0.1418	0.2632	0.1546	0.170*	0.466 (7)
C408	0.144 (3)	0.379 (2)	0.1252 (10)	0.131 (11)	0.466 (7)
C409	−0.151 (3)	0.196 (2)	0.1121 (12)	0.121 (10)	0.466 (7)
O410	−0.209 (2)	0.1933 (18)	0.0712 (11)	0.162 (12)	0.466 (7)
O411	−0.187 (2)	0.165 (2)	0.1409 (10)	0.192 (16)	0.466 (7)
C412	−0.293 (2)	0.1230 (19)	0.0623 (13)	0.118 (12)	0.466 (7)
H41A	−0.3301	0.1237	0.0342	0.178*	0.466 (7)
H41B	−0.2745	0.0753	0.0592	0.178*	0.466 (7)
H41C	−0.3329	0.1213	0.0874	0.178*	0.466 (7)
C413	0.231 (3)	0.425 (2)	0.1246 (18)	0.170 (17)	0.466 (7)
O414	0.2434 (17)	0.5036 (18)	0.1209 (10)	0.178 (13)	0.466 (7)
O415	0.312 (2)	0.412 (2)	0.1238 (12)	0.217 (16)	0.466 (7)
C416	0.348 (2)	0.574 (3)	0.1179 (15)	0.164 (17)	0.466 (7)
H41D	0.3382	0.6251	0.1154	0.246*	0.466 (7)
H41E	0.3915	0.5809	0.1452	0.246*	0.466 (7)
H41F	0.3765	0.5590	0.0912	0.246*	0.466 (7)
C501	0.397 (3)	0.517 (3)	0.2894 (17)	0.177 (12)	0.534 (7)
C502	0.440 (2)	0.598 (3)	0.3237 (15)	0.164 (11)	0.534 (7)
H502	0.5083	0.6364	0.3271	0.197*	0.534 (7)
C503	0.383 (3)	0.550 (2)	0.3645 (14)	0.176 (11)	0.534 (7)
H503	0.4111	0.5521	0.3961	0.212*	0.534 (7)
C504	0.348 (3)	0.476 (3)	0.3260 (13)	0.170 (11)	0.534 (7)
H504	0.3456	0.4213	0.3310	0.204*	0.534 (7)
C505	0.253 (3)	0.494 (3)	0.3113 (14)	0.167 (11)	0.534 (7)
H505	0.1847	0.4551	0.3081	0.201*	0.534 (7)
C506	0.302 (2)	0.540 (2)	0.2761 (12)	0.132 (9)	0.534 (7)
H506	0.2721	0.5365	0.2446	0.159*	0.534 (7)
C507	0.350 (2)	0.619 (2)	0.3097 (13)	0.144 (9)	0.534 (7)
H507	0.3519	0.6731	0.3037	0.172*	0.534 (7)
C508	0.302 (3)	0.576 (3)	0.3500 (13)	0.148 (9)	0.534 (7)
C509	0.452 (2)	0.490 (2)	0.2556 (14)	0.204 (14)	0.534 (7)
O510	0.5509 (13)	0.5215 (12)	0.2645 (9)	0.184 (11)	0.534 (7)
O511	0.422 (2)	0.4371 (19)	0.2230 (12)	0.274 (18)	0.534 (7)
C512	0.6202 (18)	0.4995 (17)	0.2360 (12)	0.175 (16)	0.534 (7)
H51A	0.6866	0.5302	0.2495	0.263*	0.534 (7)
H51B	0.6079	0.4418	0.2344	0.263*	0.534 (7)
H51C	0.6113	0.5122	0.2054	0.263*	0.534 (7)
C513	0.269 (3)	0.597 (3)	0.3896 (16)	0.206 (16)	0.534 (7)
O514	0.273 (2)	0.677 (2)	0.3918 (8)	0.191 (11)	0.534 (7)
O515	0.187 (3)	0.565 (3)	0.3988 (17)	0.37 (4)	0.534 (7)
C516	0.221 (3)	0.707 (3)	0.4269 (11)	0.25 (2)	0.534 (7)
H51D	0.2297	0.7627	0.4248	0.378*	0.534 (7)
H51E	0.1523	0.6736	0.4219	0.378*	0.534 (7)
H51F	0.2477	0.7029	0.4571	0.378*	0.534 (7)
C601	−0.0559 (17)	0.0316 (12)	−0.0261 (6)	0.144 (6)
C602	0.011 (2)	−0.0168 (12)	−0.0425 (6)	0.183 (8)
H602	0.0182	−0.0325	−0.0749	0.220*
C603	−0.037 (3)	−0.0763 (14)	−0.0101 (8)	0.219 (11)
H603	−0.0641	−0.1360	−0.0193	0.262*
C604	−0.090 (2)	−0.0318 (19)	0.0076 (10)	0.207 (11)
H604	−0.1589	−0.0562	0.0139	0.249*
C65A	−0.112 (3)	0.0540 (14)	−0.0606 (7)	0.140 (8)	0.720 (16)
O66A	−0.167 (2)	0.0886 (15)	−0.0392 (7)	0.173 (9)	0.720 (16)
O67A	−0.1055 (17)	0.0499 (9)	−0.1001 (4)	0.173 (9)	0.720 (16)
C68A	−0.236 (3)	0.106 (2)	−0.0674 (10)	0.186 (12)	0.720 (16)
H61A	−0.2723	0.1314	−0.0484	0.279*	0.720 (16)
H61B	−0.2023	0.1431	−0.0878	0.279*	0.720 (16)
H61C	−0.2806	0.0563	−0.0853	0.279*	0.720 (16)
C65B	−0.122 (6)	0.089 (3)	−0.0317 (16)	0.107 (11)	0.280 (16)
O66B	−0.148 (3)	0.068 (2)	−0.0767 (11)	0.123 (9)	0.280 (16)
O67B	−0.124 (2)	0.1504 (18)	−0.0114 (10)	0.108 (12)	0.280 (16)
C68B	−0.217 (5)	0.101 (4)	−0.0929 (14)	0.128 (16)	0.280 (16)
H68A	−0.2340	0.0834	−0.1257	0.192*	0.280 (16)
H68B	−0.2755	0.0821	−0.0774	0.192*	0.280 (16)
H68C	−0.1889	0.1597	−0.0868	0.192*	0.280 (16)
C701	0.012 (3)	0.2949 (17)	0.1246 (8)	0.131 (9)	0.534 (7)
C702	0.076 (3)	0.360 (2)	0.1696 (8)	0.146 (10)	0.534 (7)
H702	0.0534	0.3639	0.2004	0.176*	0.534 (7)
C703	0.103 (2)	0.4292 (19)	0.1410 (9)	0.135 (9)	0.534 (7)
H703	0.0955	0.4820	0.1509	0.162*	0.534 (7)
C704	0.038 (3)	0.3672 (16)	0.0972 (8)	0.127 (10)	0.534 (7)
H704	−0.0073	0.3784	0.0754	0.153*	0.534 (7)
C705	0.135 (2)	0.3578 (15)	0.0864 (7)	0.127 (9)	0.534 (7)
H705	0.1527	0.3542	0.0548	0.153*	0.534 (7)
C706	0.113 (3)	0.2857 (18)	0.1133 (9)	0.141 (10)	0.534 (7)
H706	0.1210	0.2337	0.1027	0.169*	0.534 (7)
C707	0.170 (3)	0.348 (2)	0.1592 (10)	0.148 (10)	0.534 (7)
H707	0.2124	0.3350	0.1820	0.178*	0.534 (7)
C708	0.210 (3)	0.421 (2)	0.1293 (11)	0.129 (10)	0.534 (7)
C709	−0.080 (3)	0.2306 (18)	0.1238 (11)	0.145 (12)	0.534 (7)
O710	−0.124 (3)	0.2049 (15)	0.0780 (7)	0.168 (11)	0.534 (7)
O711	−0.122 (3)	0.2073 (19)	0.1531 (7)	0.202 (15)	0.534 (7)
C712	−0.211 (3)	0.1363 (19)	0.0731 (13)	0.18 (2)	0.534 (7)
H71A	−0.2381	0.1215	0.0412	0.269*	0.534 (7)
H71B	−0.1976	0.0912	0.0836	0.269*	0.534 (7)
H71C	−0.2585	0.1492	0.0913	0.269*	0.534 (7)
C713	0.290 (3)	0.478 (2)	0.1290 (10)	0.125 (10)	0.534 (7)
O714	0.3180 (16)	0.5439 (13)	0.1647 (8)	0.167 (9)	0.534 (7)
O715	0.3720 (16)	0.481 (2)	0.1138 (9)	0.193 (13)	0.534 (7)
C716	0.432 (3)	0.606 (2)	0.1771 (17)	0.27 (3)	0.534 (7)
H71D	0.4360	0.6468	0.2027	0.400*	0.534 (7)
H71E	0.4723	0.5753	0.1851	0.400*	0.534 (7)
H71F	0.4539	0.6319	0.1507	0.400*	0.534 (7)
C90A	0.413 (4)	1.003 (3)	0.536 (2)	0.35 (3)	0.5
H90A	0.4513	0.9708	0.5465	0.417*	0.5
H90B	0.3446	0.9664	0.5296	0.417*	0.5
C91A	0.450 (5)	1.038 (3)	0.4933 (16)	0.32 (2)	0.5
H91A	0.4359	1.0867	0.4899	0.386*	0.5
H91B	0.4233	0.9976	0.4656	0.386*	0.5
C92A	0.560 (4)	1.057 (3)	0.5041 (19)	0.35 (3)	0.5
H92A	0.5810	1.0153	0.4875	0.417*	0.5
H92B	0.5987	1.1102	0.4966	0.417*	0.5
C93A	0.570 (4)	1.056 (4)	0.556 (2)	0.37 (3)	0.5
H93A	0.6390	1.0687	0.5668	0.447*	0.5
H93B	0.5333	1.0009	0.5621	0.447*	0.5
C94A	0.532 (5)	1.117 (3)	0.5815 (19)	0.36 (3)	0.5
H94A	0.5570	1.1302	0.6140	0.427*	0.5
H94B	0.5494	1.1677	0.5680	0.427*	0.5
C95A	0.422 (5)	1.072 (4)	0.5749 (19)	0.33 (2)	0.5
H95A	0.3863	1.1062	0.5654	0.390*	0.5
H95B	0.3976	1.0510	0.6028	0.390*	0.5
C90B	0.030 (2)	0.944 (3)	0.5913 (11)	0.117 (15)	0.31 (2)
H90C	−0.0181	0.8904	0.5933	0.141*	0.31 (2)
H90D	0.0138	0.9852	0.6112	0.141*	0.31 (2)
C91B	0.133 (3)	0.948 (3)	0.6051 (12)	0.148 (17)	0.31 (2)
H91C	0.1791	1.0021	0.6029	0.177*	0.31 (2)
H91D	0.1383	0.9390	0.6371	0.177*	0.31 (2)
C92B	0.159 (3)	0.885 (2)	0.5752 (11)	0.095 (12)	0.31 (2)
H92C	0.2270	0.8919	0.5842	0.114*	0.31 (2)
H92D	0.1179	0.8308	0.5806	0.114*	0.31 (2)
C93B	0.146 (2)	0.890 (2)	0.5248 (11)	0.094 (12)	0.31 (2)
H93C	0.1567	0.8439	0.5066	0.113*	0.31 (2)
H93D	0.1929	0.9405	0.5177	0.113*	0.31 (2)
C94B	0.0420 (17)	0.8860 (19)	0.5147 (10)	0.084 (11)	0.31 (2)
H94C	−0.0036	0.8361	0.5234	0.101*	0.31 (2)
H94D	0.0275	0.8855	0.4819	0.101*	0.31 (2)
C95B	0.030 (2)	0.9613 (19)	0.5424 (11)	0.096 (12)	0.31 (2)
H95C	0.0839	1.0112	0.5396	0.115*	0.31 (2)
H95D	−0.0318	0.9670	0.5317	0.115*	0.31 (2)
C90E	0.355 (6)	0.672 (4)	0.415 (3)	0.40 (3)	0.466 (7)
H90G	0.3650	0.6528	0.4437	0.480*	0.466 (7)
H90H	0.2897	0.6395	0.3997	0.480*	0.466 (7)
C91E	0.433 (5)	0.668 (3)	0.384 (3)	0.37 (3)	0.466 (7)
H91G	0.4065	0.6209	0.3594	0.439*	0.466 (7)
H91H	0.4888	0.6624	0.4014	0.439*	0.466 (7)
C92E	0.466 (5)	0.747 (4)	0.3629 (16)	0.35 (3)	0.466 (7)
H92G	0.5038	0.7414	0.3372	0.417*	0.466 (7)
H92H	0.4089	0.7577	0.3510	0.417*	0.466 (7)
C93E	0.529 (3)	0.818 (4)	0.398 (2)	0.28 (2)	0.466 (7)
H93G	0.5943	0.8165	0.4041	0.334*	0.466 (7)
H93H	0.5350	0.8699	0.3873	0.334*	0.466 (7)
C94E	0.478 (4)	0.811 (4)	0.4410 (17)	0.30 (2)	0.466 (7)
H94G	0.4869	0.8653	0.4575	0.362*	0.466 (7)
H94H	0.5030	0.7817	0.4615	0.362*	0.466 (7)
C95E	0.369 (3)	0.764 (4)	0.423 (2)	0.38 (3)	0.466 (7)
H95G	0.3525	0.7812	0.3944	0.453*	0.466 (7)
H95H	0.3270	0.7738	0.4456	0.453*	0.466 (7)
C90D	0.086 (5)	0.935 (4)	0.5156 (17)	0.44 (3)	0.69 (2)
H90K	0.1223	0.9904	0.5099	0.528*	0.69 (2)
H90L	0.0392	0.9066	0.4885	0.528*	0.69 (2)
C91D	0.031 (4)	0.939 (5)	0.558 (2)	0.40 (3)	0.69 (2)
H91K	−0.0382	0.9037	0.5513	0.482*	0.69 (2)
H91L	0.0352	0.9946	0.5686	0.482*	0.69 (2)
C92D	0.087 (4)	0.907 (4)	0.5921 (18)	0.40 (3)	0.69 (2)
H92K	0.0888	0.8541	0.5799	0.484*	0.69 (2)
H92L	0.0588	0.9041	0.6214	0.484*	0.69 (2)
C93D	0.188 (4)	0.976 (4)	0.596 (2)	0.43 (3)	0.69 (2)
H93K	0.1818	1.0268	0.5903	0.515*	0.69 (2)
H93L	0.2227	0.9839	0.6269	0.515*	0.69 (2)
C94D	0.241 (3)	0.944 (5)	0.560 (2)	0.42 (3)	0.69 (2)
H94K	0.2773	0.9130	0.5722	0.498*	0.69 (2)
H94L	0.2857	0.9890	0.5465	0.498*	0.69 (2)
C95D	0.156 (5)	0.890 (4)	0.524 (2)	0.44 (3)	0.69 (2)
H95K	0.1213	0.8395	0.5360	0.525*	0.69 (2)
H95L	0.1810	0.8766	0.4959	0.525*	0.69 (2)
C90C	0.369 (10)	0.531 (14)	0.280 (7)	1.04 (9)	0.466 (7)
H90E	0.2994	0.5222	0.2785	1.245*	0.466 (7)
H90F	0.4015	0.5669	0.3087	1.245*	0.466 (7)
C91C	0.383 (15)	0.449 (10)	0.280 (5)	1.04 (9)	0.466 (7)
H91E	0.3488	0.4118	0.2525	1.242*	0.466 (7)
H91F	0.3578	0.4247	0.3069	1.242*	0.466 (7)
C92C	0.493 (17)	0.466 (9)	0.282 (6)	1.04 (9)	0.466 (7)
H92E	0.5270	0.5059	0.3090	1.247*	0.466 (7)
H92F	0.5054	0.4160	0.2847	1.247*	0.466 (7)
C93C	0.535 (10)	0.499 (14)	0.239 (7)	1.04 (9)	0.466 (7)
H93E	0.6052	0.5095	0.2413	1.243*	0.466 (7)
H93F	0.5035	0.4590	0.2119	1.243*	0.466 (7)
C94C	0.517 (15)	0.577 (10)	0.235 (5)	1.03 (9)	0.466 (7)
H94E	0.5600	0.6207	0.2584	1.239*	0.466 (7)
H94F	0.5336	0.5934	0.2048	1.239*	0.466 (7)
C95C	0.412 (17)	0.569 (9)	0.240 (7)	1.04 (9)	0.466 (7)
H95E	0.3716	0.5366	0.2115	1.243*	0.466 (7)
H95F	0.4076	0.6233	0.2417	1.243*	0.466 (7)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Zn1	0.0305 (5)	0.0941 (8)	0.0427 (6)	0.0208 (5)	−0.0022 (4)	−0.0227 (6)
Zn2	0.0413 (6)	0.0656 (8)	0.0901 (10)	0.0070 (5)	0.0149 (6)	−0.0265 (7)
Zn4	0.0406 (5)	0.0679 (7)	0.0579 (7)	0.0233 (5)	−0.0058 (5)	−0.0026 (6)
Zn6	0.0367 (5)	0.1296 (12)	0.0680 (8)	0.0308 (7)	0.0130 (6)	0.0235 (8)
N101	0.029 (3)	0.074 (5)	0.046 (4)	0.016 (3)	−0.013 (3)	−0.017 (3)
C102	0.062 (5)	0.073 (6)	0.066 (6)	0.024 (5)	−0.025 (5)	−0.019 (5)
C103	0.049 (5)	0.082 (6)	0.075 (6)	0.029 (4)	−0.019 (4)	−0.021 (5)
C104	0.029 (3)	0.065 (5)	0.054 (5)	0.014 (3)	−0.004 (3)	−0.016 (4)
C105	0.049 (4)	0.075 (6)	0.055 (5)	0.034 (4)	−0.014 (4)	−0.026 (5)
C106	0.040 (4)	0.097 (7)	0.052 (5)	0.040 (4)	−0.010 (4)	−0.023 (5)
N111	0.036 (3)	0.059 (4)	0.081 (5)	0.006 (3)	0.010 (3)	−0.022 (4)
C112	0.040 (4)	0.064 (6)	0.080 (7)	0.013 (4)	0.006 (4)	−0.012 (5)
C113	0.032 (4)	0.071 (6)	0.069 (6)	0.015 (4)	−0.008 (4)	−0.022 (5)
C114	0.028 (3)	0.057 (5)	0.058 (5)	0.010 (3)	0.000 (3)	−0.011 (4)
C115	0.028 (4)	0.092 (7)	0.084 (7)	0.024 (4)	−0.012 (4)	−0.029 (6)
C116	0.036 (4)	0.095 (7)	0.078 (7)	0.019 (4)	−0.005 (4)	−0.037 (6)
N121	0.043 (4)	0.079 (5)	0.062 (5)	0.030 (4)	0.002 (3)	0.006 (4)
C122	0.050 (5)	0.104 (8)	0.113 (9)	0.048 (5)	−0.018 (5)	−0.043 (7)
C123	0.039 (4)	0.112 (8)	0.112 (9)	0.041 (5)	−0.028 (5)	−0.055 (7)
C124	0.031 (3)	0.056 (5)	0.060 (5)	0.015 (3)	−0.004 (3)	−0.001 (4)
C125	0.033 (4)	0.095 (7)	0.081 (7)	0.031 (4)	−0.007 (4)	−0.025 (6)
C126	0.038 (4)	0.106 (8)	0.076 (7)	0.023 (5)	−0.015 (4)	−0.011 (6)
C131	0.034 (4)	0.060 (5)	0.051 (5)	0.014 (3)	−0.003 (3)	−0.011 (4)
N132	0.026 (3)	0.054 (4)	0.055 (4)	0.013 (3)	−0.003 (3)	−0.015 (3)
C133	0.029 (3)	0.053 (5)	0.060 (5)	0.007 (3)	−0.006 (3)	−0.014 (4)
N134	0.032 (3)	0.062 (4)	0.049 (4)	0.008 (3)	−0.002 (3)	−0.014 (3)
C135	0.026 (3)	0.066 (5)	0.060 (5)	0.015 (3)	−0.007 (3)	−0.009 (4)
N136	0.030 (3)	0.068 (4)	0.058 (4)	0.017 (3)	−0.010 (3)	−0.018 (4)
N141	0.046 (4)	0.055 (4)	0.069 (5)	0.009 (3)	0.006 (4)	−0.010 (4)
C142	0.036 (4)	0.067 (5)	0.062 (5)	0.016 (4)	0.012 (4)	0.002 (5)
C143	0.042 (4)	0.057 (5)	0.064 (6)	0.013 (4)	0.001 (4)	−0.006 (4)
C144	0.038 (4)	0.052 (5)	0.060 (5)	0.017 (3)	−0.002 (4)	−0.008 (4)
C145	0.046 (4)	0.065 (6)	0.075 (7)	0.008 (4)	−0.003 (4)	0.003 (5)
C146	0.057 (5)	0.075 (7)	0.084 (8)	0.005 (5)	−0.020 (5)	−0.018 (6)
N151	0.041 (3)	0.065 (5)	0.062 (5)	0.010 (3)	−0.008 (3)	0.006 (4)
C152	0.043 (4)	0.056 (5)	0.057 (5)	0.020 (4)	0.002 (4)	0.008 (4)
C153	0.045 (4)	0.045 (5)	0.054 (5)	0.009 (4)	0.003 (4)	−0.002 (4)
C154	0.037 (4)	0.057 (5)	0.043 (4)	0.013 (4)	−0.002 (3)	−0.005 (4)
C155	0.059 (5)	0.074 (6)	0.065 (6)	0.004 (5)	−0.007 (5)	0.026 (5)
C156	0.047 (5)	0.082 (7)	0.094 (8)	−0.003 (5)	−0.027 (5)	0.025 (6)
N161	0.057 (4)	0.070 (5)	0.049 (4)	0.033 (4)	0.001 (3)	0.006 (4)
C162	0.059 (5)	0.086 (7)	0.066 (7)	0.024 (5)	−0.014 (5)	0.014 (6)
C163	0.051 (5)	0.074 (7)	0.084 (8)	0.012 (5)	−0.012 (5)	0.010 (6)
C164	0.045 (4)	0.052 (5)	0.054 (5)	0.021 (4)	−0.001 (4)	0.000 (4)
C165	0.052 (5)	0.090 (7)	0.058 (6)	0.023 (5)	−0.011 (4)	0.007 (5)
C166	0.052 (5)	0.082 (7)	0.049 (5)	0.022 (5)	0.000 (4)	0.011 (5)
C171	0.040 (4)	0.047 (5)	0.054 (5)	0.011 (4)	0.000 (4)	0.002 (4)
N172	0.041 (3)	0.049 (4)	0.055 (4)	0.014 (3)	−0.004 (3)	−0.007 (3)
C173	0.037 (4)	0.058 (5)	0.047 (5)	0.010 (4)	−0.001 (3)	−0.009 (4)
N174	0.036 (3)	0.059 (4)	0.056 (4)	0.010 (3)	−0.003 (3)	0.009 (3)
C175	0.040 (4)	0.056 (5)	0.058 (5)	0.012 (4)	−0.007 (4)	−0.007 (4)
N176	0.036 (3)	0.054 (4)	0.062 (5)	0.011 (3)	−0.002 (3)	−0.004 (4)
N201	0.036 (3)	0.069 (5)	0.071 (5)	0.020 (3)	−0.007 (3)	−0.006 (4)
C202	0.036 (4)	0.081 (7)	0.090 (7)	0.018 (4)	0.004 (4)	−0.003 (6)
C203	0.039 (4)	0.072 (6)	0.081 (7)	0.019 (4)	−0.002 (4)	−0.017 (5)
C204	0.037 (4)	0.071 (6)	0.063 (6)	0.020 (4)	0.005 (4)	0.005 (5)
C205	0.038 (5)	0.123 (9)	0.118 (10)	0.014 (5)	0.011 (5)	−0.052 (8)
C206	0.039 (5)	0.115 (9)	0.106 (9)	0.008 (5)	0.008 (5)	−0.045 (7)
N211	0.059 (5)	0.069 (5)	0.131 (9)	0.024 (4)	−0.039 (5)	−0.028 (6)
C212	0.068 (6)	0.092 (8)	0.113 (9)	0.046 (6)	−0.032 (6)	−0.033 (7)
C213	0.053 (5)	0.097 (7)	0.084 (7)	0.038 (5)	−0.015 (5)	−0.019 (6)
C214	0.043 (4)	0.065 (6)	0.068 (6)	0.016 (4)	−0.005 (4)	−0.005 (5)
C215	0.040 (4)	0.077 (7)	0.109 (9)	0.016 (4)	0.009 (5)	−0.021 (6)
C216	0.042 (5)	0.100 (8)	0.129 (11)	0.024 (5)	−0.028 (6)	−0.023 (8)
N221	0.033 (3)	0.093 (6)	0.057 (4)	0.019 (4)	0.000 (3)	0.014 (4)
C222	0.043 (4)	0.091 (7)	0.066 (6)	0.027 (5)	0.018 (4)	0.010 (5)
C223	0.039 (4)	0.090 (7)	0.058 (5)	0.026 (4)	0.002 (4)	0.008 (5)
C224	0.037 (4)	0.086 (6)	0.040 (4)	0.022 (4)	0.003 (3)	0.007 (4)
C225	0.043 (4)	0.089 (7)	0.057 (5)	0.019 (4)	0.005 (4)	−0.001 (5)
C226	0.040 (4)	0.102 (7)	0.066 (6)	0.024 (5)	0.004 (4)	−0.014 (6)
C231	0.034 (4)	0.058 (5)	0.060 (5)	0.016 (4)	0.004 (4)	0.008 (4)
N232	0.030 (3)	0.075 (5)	0.059 (4)	0.018 (3)	0.005 (3)	0.006 (4)
C233	0.029 (3)	0.066 (5)	0.051 (5)	0.015 (3)	−0.001 (3)	0.008 (4)
N234	0.033 (3)	0.077 (5)	0.047 (4)	0.015 (3)	0.004 (3)	0.008 (4)
C235	0.045 (4)	0.071 (6)	0.059 (5)	0.024 (4)	0.000 (4)	0.013 (5)
N236	0.037 (3)	0.075 (5)	0.052 (4)	0.021 (3)	−0.003 (3)	−0.002 (4)
N241	0.045 (4)	0.097 (6)	0.051 (4)	0.021 (4)	0.012 (3)	0.001 (4)
C242	0.080 (7)	0.117 (10)	0.133 (12)	0.052 (7)	0.063 (8)	0.054 (9)
C243	0.072 (7)	0.128 (11)	0.121 (11)	0.054 (7)	0.062 (7)	0.053 (9)
C244	0.041 (4)	0.062 (5)	0.052 (5)	0.009 (4)	0.013 (4)	−0.007 (4)
C245	0.061 (5)	0.078 (7)	0.064 (6)	0.022 (5)	0.025 (5)	0.001 (5)
C246	0.066 (6)	0.099 (8)	0.067 (7)	0.036 (6)	0.027 (5)	0.007 (6)
N251	0.031 (3)	0.085 (5)	0.035 (3)	0.018 (3)	0.000 (3)	−0.012 (3)
C252	0.046 (4)	0.059 (5)	0.047 (5)	0.018 (4)	0.004 (3)	0.000 (4)
C253	0.044 (4)	0.061 (5)	0.042 (4)	0.020 (4)	0.009 (3)	0.002 (4)
C254	0.035 (4)	0.070 (5)	0.035 (4)	0.017 (4)	0.001 (3)	−0.011 (4)
C255	0.039 (4)	0.075 (6)	0.045 (5)	0.022 (4)	0.005 (3)	−0.002 (4)
C256	0.052 (4)	0.077 (6)	0.046 (5)	0.033 (4)	0.010 (4)	0.001 (4)
N261	0.071 (6)	0.068 (7)	0.198 (15)	0.030 (5)	0.000 (8)	−0.037 (8)
C262	0.150 (14)	0.065 (10)	0.24 (2)	0.028 (9)	0.131 (16)	0.001 (11)
C263	0.147 (12)	0.082 (8)	0.187 (16)	0.058 (8)	0.110 (12)	0.004 (9)
C264	0.034 (4)	0.068 (6)	0.080 (7)	0.013 (4)	0.012 (4)	−0.019 (5)
C265	0.040 (4)	0.083 (7)	0.070 (7)	0.025 (5)	−0.020 (4)	−0.012 (6)
C266	0.077 (7)	0.074 (8)	0.125 (11)	0.023 (6)	−0.057 (7)	−0.012 (7)
C271	0.040 (4)	0.063 (6)	0.045 (5)	0.008 (4)	0.011 (3)	−0.009 (4)
N272	0.037 (3)	0.060 (4)	0.047 (4)	0.012 (3)	0.011 (3)	−0.009 (3)
C273	0.030 (3)	0.065 (6)	0.052 (5)	0.010 (4)	0.003 (3)	−0.019 (4)
N274	0.034 (3)	0.065 (4)	0.046 (4)	0.017 (3)	0.006 (3)	−0.011 (3)
C275	0.034 (4)	0.052 (5)	0.058 (5)	0.010 (3)	0.002 (4)	−0.014 (4)
N276	0.038 (3)	0.055 (4)	0.056 (4)	0.010 (3)	0.014 (3)	−0.009 (4)
I11A	0.0324 (14)	0.067 (3)	0.0584 (15)	0.0254 (14)	−0.0036 (9)	−0.0099 (14)
I12A	0.0338 (12)	0.085 (2)	0.0391 (17)	0.0147 (13)	0.0054 (9)	0.007 (2)
I21A	0.059 (2)	0.063 (2)	0.061 (2)	0.0024 (12)	0.0269 (14)	0.0175 (16)
I22A	0.060 (2)	0.081 (3)	0.076 (3)	0.0388 (17)	0.0104 (15)	0.002 (2)
Zn3A	0.0344 (12)	0.0661 (19)	0.0369 (15)	0.0222 (11)	0.0031 (10)	0.0055 (11)
I31A	0.0592 (10)	0.1142 (16)	0.0528 (10)	0.0462 (10)	0.0017 (7)	−0.0178 (9)
I32A	0.0349 (6)	0.0745 (12)	0.0653 (12)	0.0141 (6)	0.0047 (5)	0.0224 (7)
I41A	0.0591 (10)	0.0703 (11)	0.0475 (9)	0.0308 (8)	0.0137 (7)	0.0166 (7)
I42A	0.0379 (8)	0.0682 (11)	0.0590 (11)	0.0119 (7)	0.0029 (6)	0.0124 (9)
Zn5A	0.060 (3)	0.068 (7)	0.113 (9)	0.012 (3)	−0.028 (4)	−0.034 (5)
I51A	0.0489 (13)	0.120 (3)	0.158 (6)	0.0337 (16)	−0.024 (2)	−0.083 (4)
I52A	0.086 (3)	0.0924 (18)	0.0861 (19)	0.0075 (17)	−0.027 (2)	0.0106 (14)
I61A	0.0467 (12)	0.1420 (19)	0.0782 (14)	0.0342 (15)	−0.0089 (9)	−0.028 (2)
I62A	0.0844 (16)	0.1066 (19)	0.0927 (17)	0.0653 (12)	0.0299 (14)	0.0224 (18)
I11B	0.0583 (14)	0.105 (4)	0.0511 (12)	0.0514 (18)	−0.0118 (10)	−0.020 (2)
I12B	0.0478 (15)	0.113 (3)	0.071 (2)	−0.0021 (15)	0.0125 (13)	−0.0402 (18)
I21B	0.152 (4)	0.103 (2)	0.151 (4)	0.0030 (17)	0.082 (3)	−0.038 (2)
I22B	0.0672 (18)	0.164 (4)	0.223 (6)	0.068 (2)	−0.033 (2)	−0.116 (5)
Zn3B	0.060 (5)	0.200 (12)	0.075 (6)	0.081 (7)	0.006 (4)	0.021 (7)
I31B	0.145 (6)	0.242 (11)	0.096 (3)	0.146 (8)	0.051 (4)	0.029 (4)
I32B	0.0415 (14)	0.179 (8)	0.178 (7)	0.020 (3)	−0.003 (3)	0.099 (7)
I41B	0.112 (5)	0.129 (5)	0.105 (5)	0.084 (4)	−0.030 (3)	−0.031 (4)
I42B	0.042 (2)	0.092 (4)	0.131 (6)	0.040 (3)	−0.005 (2)	−0.034 (3)
Zn5B	0.126 (14)	0.055 (7)	0.17 (2)	0.042 (9)	−0.107 (15)	−0.029 (10)
I51B	0.0462 (14)	0.089 (3)	0.132 (10)	0.0195 (17)	−0.023 (3)	−0.055 (5)
I52B	0.123 (10)	0.075 (2)	0.077 (3)	0.034 (3)	−0.030 (4)	−0.0039 (17)
I61B	0.0465 (16)	0.212 (5)	0.065 (2)	−0.009 (2)	−0.0011 (13)	0.053 (3)
I62B	0.080 (3)	0.178 (6)	0.125 (5)	0.085 (3)	0.067 (3)	0.088 (4)
Zn5C	0.065 (5)	0.080 (9)	0.107 (8)	0.045 (5)	−0.048 (6)	−0.053 (7)
I51C	0.0474 (13)	0.114 (3)	0.120 (5)	0.0329 (15)	−0.021 (2)	−0.049 (3)
I52C	0.143 (6)	0.103 (3)	0.101 (4)	0.061 (4)	−0.042 (4)	−0.029 (3)
C301	0.099 (10)	0.214 (18)	0.135 (14)	0.061 (12)	0.039 (10)	0.052 (14)
C302	0.082 (8)	0.173 (15)	0.157 (16)	0.065 (10)	0.028 (10)	0.062 (13)
C303	0.095 (9)	0.165 (15)	0.142 (15)	0.058 (10)	0.045 (10)	0.079 (13)
C304	0.118 (12)	0.22 (2)	0.165 (19)	0.078 (14)	0.061 (13)	0.103 (17)
C305	0.091 (11)	0.33 (3)	0.20 (2)	0.097 (17)	0.046 (13)	0.14 (2)
C306	0.116 (12)	0.28 (2)	0.146 (15)	0.058 (14)	0.051 (11)	0.112 (16)
C307	0.064 (7)	0.223 (17)	0.178 (16)	0.036 (10)	0.036 (9)	0.117 (14)
C308	0.061 (7)	0.200 (16)	0.192 (17)	0.018 (10)	0.035 (9)	0.106 (15)
C309	0.178 (18)	0.26 (2)	0.141 (16)	0.01 (2)	0.082 (15)	0.005 (18)
O310	0.134 (9)	0.264 (16)	0.085 (7)	0.022 (11)	0.025 (7)	0.048 (9)
O311	0.29 (2)	0.24 (2)	0.32 (3)	0.151 (18)	0.13 (2)	0.065 (19)
C312	0.20 (2)	0.38 (4)	0.19 (3)	−0.16 (3)	−0.08 (2)	0.10 (3)
C313	0.085 (11)	0.23 (2)	0.27 (3)	0.017 (14)	0.068 (14)	0.12 (2)
O314	0.079 (6)	0.225 (16)	0.189 (14)	−0.016 (8)	0.000 (8)	0.110 (13)
O315	0.074 (6)	0.34 (2)	0.34 (2)	0.021 (9)	0.056 (10)	0.223 (19)
C316	0.138 (15)	0.18 (2)	0.28 (3)	−0.074 (15)	−0.019 (18)	0.10 (2)
C401	0.090 (14)	0.107 (18)	0.113 (19)	0.029 (14)	0.028 (14)	0.050 (15)
C402	0.14 (2)	0.13 (2)	0.11 (2)	0.022 (18)	−0.003 (17)	0.052 (17)
C403	0.19 (2)	0.11 (2)	0.091 (19)	0.017 (19)	−0.024 (18)	0.013 (17)
C404	0.16 (2)	0.065 (14)	0.073 (16)	0.014 (15)	−0.002 (16)	0.013 (12)
C405	0.102 (17)	0.14 (2)	0.099 (19)	0.000 (17)	0.043 (16)	−0.003 (17)
C406	0.113 (17)	0.128 (19)	0.15 (2)	0.054 (16)	0.052 (17)	0.008 (18)
C407	0.13 (2)	0.15 (2)	0.15 (2)	0.051 (19)	0.02 (2)	0.04 (2)
C408	0.110 (17)	0.18 (2)	0.087 (18)	0.022 (17)	0.027 (15)	0.023 (18)
C409	0.092 (17)	0.15 (2)	0.13 (2)	0.044 (17)	0.035 (17)	0.06 (2)
O410	0.130 (19)	0.17 (2)	0.17 (3)	0.034 (18)	0.011 (19)	0.03 (2)
O411	0.14 (2)	0.19 (3)	0.16 (3)	−0.063 (19)	0.008 (19)	0.08 (2)
C412	0.079 (17)	0.15 (3)	0.13 (3)	0.049 (19)	0.014 (18)	0.01 (2)
C413	0.11 (2)	0.21 (3)	0.12 (2)	−0.03 (2)	−0.02 (2)	0.05 (3)
O414	0.118 (16)	0.22 (3)	0.135 (19)	−0.018 (18)	−0.051 (15)	0.08 (2)
O415	0.091 (17)	0.38 (5)	0.17 (3)	0.07 (3)	0.049 (19)	0.01 (3)
C416	0.11 (2)	0.25 (5)	0.11 (3)	0.03 (3)	0.03 (2)	0.06 (3)
C501	0.17 (2)	0.22 (3)	0.17 (3)	0.11 (2)	−0.01 (2)	0.03 (2)
C502	0.111 (18)	0.21 (3)	0.18 (3)	0.095 (19)	−0.019 (18)	−0.02 (2)
C503	0.17 (2)	0.22 (2)	0.17 (2)	0.123 (19)	−0.045 (18)	0.04 (2)
C504	0.18 (2)	0.21 (2)	0.15 (2)	0.10 (2)	−0.012 (19)	0.065 (19)
C505	0.18 (2)	0.21 (2)	0.14 (2)	0.09 (2)	0.066 (18)	0.063 (19)
C506	0.131 (18)	0.21 (2)	0.12 (2)	0.131 (18)	0.025 (15)	0.050 (18)
C507	0.113 (16)	0.21 (2)	0.15 (2)	0.108 (17)	0.008 (15)	0.013 (18)
C508	0.177 (19)	0.20 (2)	0.121 (18)	0.112 (17)	0.006 (16)	0.078 (16)
C509	0.17 (2)	0.20 (2)	0.23 (3)	0.128 (18)	−0.13 (2)	−0.16 (2)
O510	0.096 (11)	0.175 (16)	0.24 (2)	0.067 (11)	−0.079 (14)	−0.133 (16)
O511	0.25 (3)	0.28 (3)	0.29 (3)	0.20 (2)	−0.18 (2)	−0.19 (3)
C512	0.101 (18)	0.18 (2)	0.22 (3)	0.081 (17)	−0.04 (2)	−0.14 (2)
C513	0.24 (3)	0.26 (3)	0.12 (2)	0.08 (3)	0.08 (2)	0.06 (3)
O514	0.20 (2)	0.34 (3)	0.095 (14)	0.17 (2)	0.047 (15)	0.05 (2)
O515	0.32 (4)	0.48 (7)	0.50 (8)	0.24 (5)	0.27 (5)	0.39 (7)
C516	0.25 (4)	0.50 (6)	0.07 (2)	0.23 (4)	0.05 (3)	0.01 (3)
C601	0.232 (17)	0.120 (11)	0.085 (10)	0.066 (11)	0.015 (11)	0.029 (9)
C602	0.36 (3)	0.128 (13)	0.059 (9)	0.085 (16)	0.009 (14)	0.018 (10)
C603	0.39 (3)	0.130 (15)	0.089 (13)	0.042 (18)	−0.016 (17)	0.023 (13)
C604	0.27 (2)	0.20 (2)	0.128 (17)	0.042 (18)	0.043 (16)	0.055 (17)
C65A	0.29 (2)	0.086 (12)	0.066 (12)	0.105 (13)	−0.010 (14)	0.008 (10)
O66A	0.29 (2)	0.133 (12)	0.095 (12)	0.083 (14)	0.012 (14)	−0.007 (11)
O67A	0.40 (3)	0.125 (11)	0.042 (7)	0.165 (14)	0.000 (11)	−0.001 (7)
C68A	0.35 (3)	0.17 (2)	0.11 (2)	0.18 (2)	−0.01 (2)	0.03 (2)
C65B	0.23 (2)	0.049 (14)	0.052 (16)	0.078 (16)	−0.014 (18)	−0.019 (14)
O66B	0.25 (2)	0.067 (14)	0.083 (18)	0.114 (14)	−0.022 (18)	−0.007 (14)
O67B	0.12 (2)	0.13 (2)	0.10 (2)	0.068 (19)	0.023 (18)	−0.01 (2)
C68B	0.22 (3)	0.17 (3)	0.07 (3)	0.17 (3)	0.02 (3)	−0.01 (3)
C701	0.27 (3)	0.119 (17)	0.064 (13)	0.142 (17)	0.022 (17)	0.026 (13)
C702	0.24 (3)	0.16 (2)	0.073 (15)	0.129 (19)	0.019 (18)	−0.009 (16)
C703	0.22 (2)	0.16 (2)	0.069 (14)	0.123 (19)	0.001 (17)	0.008 (15)
C704	0.24 (3)	0.134 (19)	0.057 (14)	0.131 (18)	0.002 (17)	0.015 (14)
C705	0.23 (2)	0.157 (19)	0.045 (11)	0.134 (18)	0.019 (15)	0.005 (13)
C706	0.25 (3)	0.135 (19)	0.075 (15)	0.118 (19)	0.019 (18)	0.016 (15)
C707	0.23 (2)	0.17 (2)	0.092 (16)	0.133 (19)	0.000 (18)	0.024 (17)
C708	0.23 (2)	0.141 (19)	0.064 (14)	0.127 (17)	0.008 (18)	0.001 (15)
C709	0.29 (3)	0.12 (2)	0.075 (17)	0.14 (2)	0.02 (2)	0.003 (17)
O710	0.34 (4)	0.137 (18)	0.064 (12)	0.12 (2)	0.020 (18)	0.043 (13)
O711	0.32 (4)	0.18 (3)	0.064 (14)	0.02 (3)	0.03 (2)	0.042 (16)
C712	0.33 (6)	0.15 (3)	0.12 (3)	0.17 (4)	0.01 (4)	0.04 (3)
C713	0.15 (2)	0.16 (2)	0.086 (17)	0.085 (19)	0.060 (17)	0.012 (17)
O714	0.160 (18)	0.157 (17)	0.142 (18)	0.026 (14)	0.028 (15)	−0.054 (15)
O715	0.114 (16)	0.26 (3)	0.14 (2)	−0.01 (2)	0.048 (15)	−0.01 (2)
C716	0.31 (5)	0.15 (3)	0.26 (5)	−0.02 (3)	0.17 (4)	−0.04 (3)
C90A	0.40 (4)	0.31 (4)	0.42 (5)	0.22 (4)	−0.04 (4)	0.12 (4)
C91A	0.38 (4)	0.26 (4)	0.41 (5)	0.19 (3)	−0.02 (4)	0.17 (3)
C92A	0.42 (4)	0.28 (4)	0.43 (5)	0.23 (3)	−0.03 (4)	0.12 (4)
C93A	0.44 (4)	0.32 (4)	0.43 (5)	0.22 (4)	−0.04 (4)	0.12 (4)
C94A	0.41 (4)	0.32 (4)	0.42 (5)	0.23 (4)	−0.03 (4)	0.10 (4)
C95A	0.38 (4)	0.26 (4)	0.40 (5)	0.21 (4)	−0.06 (4)	0.07 (3)
C90B	0.08 (2)	0.12 (2)	0.13 (3)	−0.002 (19)	0.02 (2)	0.02 (2)
C91B	0.13 (3)	0.14 (3)	0.13 (3)	0.01 (2)	0.00 (2)	−0.01 (2)
C92B	0.12 (2)	0.07 (2)	0.12 (2)	0.059 (17)	0.00 (2)	0.045 (18)
C93B	0.084 (19)	0.08 (2)	0.12 (2)	0.034 (16)	0.028 (18)	−0.004 (19)
C94B	0.046 (14)	0.10 (2)	0.09 (2)	0.035 (14)	−0.003 (14)	−0.042 (17)
C95B	0.057 (16)	0.11 (2)	0.13 (2)	0.028 (15)	0.042 (17)	0.02 (2)
C90E	0.35 (4)	0.48 (5)	0.33 (4)	0.10 (4)	−0.02 (4)	0.06 (4)
C91E	0.30 (4)	0.46 (5)	0.33 (5)	0.11 (4)	0.00 (4)	0.11 (4)
C92E	0.29 (4)	0.43 (5)	0.31 (4)	0.10 (4)	−0.01 (3)	0.15 (4)
C93E	0.20 (3)	0.39 (4)	0.28 (4)	0.12 (3)	−0.05 (3)	0.16 (4)
C94E	0.19 (3)	0.41 (4)	0.32 (4)	0.12 (3)	−0.06 (3)	0.10 (4)
C95E	0.31 (4)	0.45 (5)	0.34 (4)	0.11 (4)	−0.06 (4)	0.08 (4)
C90D	0.41 (4)	0.51 (4)	0.37 (4)	0.14 (4)	0.03 (4)	0.03 (4)
C91D	0.37 (4)	0.51 (4)	0.29 (4)	0.11 (4)	0.07 (4)	0.03 (4)
C92D	0.35 (4)	0.52 (4)	0.29 (4)	0.10 (4)	0.04 (4)	0.03 (4)
C93D	0.39 (4)	0.52 (4)	0.30 (4)	0.08 (4)	0.01 (4)	0.05 (4)
C94D	0.41 (4)	0.47 (4)	0.34 (4)	0.15 (4)	−0.01 (4)	0.05 (4)
C95D	0.43 (5)	0.48 (4)	0.40 (4)	0.17 (4)	0.00 (4)	0.04 (4)
C90C	1.08 (10)	1.01 (10)	1.02 (10)	0.39 (6)	0.03 (5)	0.14 (5)
C91C	1.08 (10)	1.01 (10)	1.03 (10)	0.40 (6)	0.04 (5)	0.13 (5)
C92C	1.08 (10)	1.00 (10)	1.03 (10)	0.39 (6)	0.02 (5)	0.13 (5)
C93C	1.08 (10)	0.99 (10)	1.02 (10)	0.38 (6)	0.02 (5)	0.13 (5)
C94C	1.07 (10)	1.00 (10)	1.02 (10)	0.37 (6)	0.01 (5)	0.15 (5)
C95C	1.08 (10)	1.01 (10)	1.02 (10)	0.38 (5)	0.02 (5)	0.15 (5)

Geometric parameters (Å, º)

Zn1—N101	2.068 (6)	C307—H307	1.0000
Zn1—N251^i	2.090 (6)	C308—C313	1.43 (3)
Zn1—I11A	2.362 (10)	C309—O311	1.22 (4)
Zn1—I12B	2.461 (8)	C309—O310	1.35 (3)
Zn1—I12A	2.606 (6)	O310—C312	1.58 (3)
Zn1—I11B	2.674 (13)	C312—H31A	0.9800
Zn2—N111	2.066 (7)	C312—H31B	0.9800
Zn2—N141	2.079 (7)	C312—H31C	0.9800
Zn2—I21B	2.477 (5)	C313—O315	1.199 (18)
Zn2—I22B	2.537 (4)	C313—O314	1.37 (3)
Zn2—I21A	2.551 (3)	O314—C316	1.50 (3)
Zn2—I22A	2.557 (4)	C316—H31D	0.9800
Zn4—N201	2.060 (7)	C316—H31E	0.9800
Zn4—N151	2.082 (7)	C316—H31F	0.9800
Zn4—I42B	2.416 (11)	C401—C409	1.45 (5)
Zn4—I41A	2.521 (3)	C401—C404	1.56 (3)
Zn4—I41B	2.537 (10)	C401—C406	1.61 (4)
Zn4—I42A	2.567 (3)	C401—C402	1.68 (4)
Zn6—N241	2.068 (8)	C402—C403	1.52 (4)
Zn6—N221	2.072 (6)	C402—C407	1.54 (3)
Zn6—I61B	2.395 (10)	C402—H402	1.0000
Zn6—I62A	2.453 (6)	C403—C404	1.62 (3)
Zn6—I61A	2.614 (4)	C403—C408	1.70 (4)
Zn6—I62B	2.730 (14)	C403—H403	1.0000
N101—C106	1.313 (11)	C404—C405	1.55 (4)
N101—C102	1.346 (11)	C404—H404	1.0000
C102—C103	1.372 (12)	C405—C406	1.55 (3)
C102—H102	0.9500	C405—C408	1.67 (4)
C103—C104	1.379 (12)	C405—H405	1.0000
C103—H103	0.9500	C406—C407	1.64 (5)
C104—C105	1.363 (11)	C406—H406	1.0000
C104—C131	1.477 (10)	C407—C408	1.63 (4)
C105—C106	1.404 (11)	C407—H407	1.0000
C105—H105	0.9500	C408—C413	1.27 (5)
C106—H106	0.9500	C409—O411	1.14 (3)
N111—C112	1.322 (12)	C409—O410	1.43 (4)
N111—C116	1.351 (12)	O410—C412	1.42 (4)
C112—C113	1.375 (12)	C412—H41A	0.9800
C112—H112	0.9500	C412—H41B	0.9800
C113—C114	1.382 (11)	C412—H41C	0.9800
C113—H113	0.9500	C413—O415	1.30 (3)
C114—C115	1.377 (12)	C413—O414	1.38 (4)
C114—C133	1.483 (11)	O414—C416	1.64 (4)
C115—C116	1.383 (12)	C416—H41D	0.9800
C115—H115	0.9500	C416—H41E	0.9800
C116—H116	0.9500	C416—H41F	0.9800
N121—C126	1.300 (13)	C501—C504	1.48 (5)
N121—C122	1.306 (12)	C501—C509	1.48 (6)
N121—Zn3B	2.068 (15)	C501—C502	1.58 (6)
N121—Zn3A	2.072 (9)	C501—C506	1.65 (4)
C122—C123	1.395 (12)	C502—C507	1.55 (4)
C122—H122	0.9500	C502—C503	1.68 (5)
C123—C124	1.386 (13)	C502—H502	1.0000
C123—H123	0.9500	C503—C508	1.49 (4)
C124—C125	1.339 (11)	C503—C504	1.56 (2)
C124—C135	1.490 (10)	C503—H503	1.0000
C125—C126	1.417 (12)	C504—C505	1.59 (5)
C125—H125	0.9500	C504—H504	1.0000
C126—H126	0.9500	C505—C506	1.49 (4)
C131—N132	1.325 (10)	C505—C508	1.67 (6)
C131—N136	1.346 (10)	C505—H505	1.0000
N132—C133	1.333 (9)	C506—C507	1.54 (5)
C133—N134	1.355 (10)	C506—H506	1.0000
N134—C135	1.320 (10)	C507—C508	1.58 (4)
C135—N136	1.342 (10)	C507—H507	1.0000
N141—C142	1.301 (11)	C508—C513	1.36 (5)
N141—C146	1.318 (13)	C509—O511	1.22 (3)
C142—C143	1.389 (11)	C509—O510	1.38 (3)
C142—H142	0.9500	O510—C512	1.50 (3)
C143—C144	1.364 (12)	C512—H51A	0.9800
C143—H143	0.9500	C512—H51B	0.9800
C144—C145	1.357 (13)	C512—H51C	0.9800
C144—C171	1.475 (11)	C513—O515	1.23 (3)
C145—C146	1.413 (13)	C513—O514	1.40 (4)
C145—H145	0.9500	O514—C516	1.49 (3)
C146—H146	0.9500	C516—H51D	0.9800
N151—C156	1.318 (12)	C516—H51E	0.9800
N151—C152	1.341 (10)	C516—H51F	0.9800
C152—C153	1.390 (11)	C601—C65A	1.46 (3)
C152—H152	0.9500	C601—C604	1.58 (3)
C153—C154	1.363 (11)	C601—C602	1.59 (3)
C153—H153	0.9500	C601—C603^vii	1.60 (3)
C154—C155	1.376 (11)	C601—C65B	1.66 (5)
C154—C173	1.496 (11)	C602—C604^vii	1.47 (3)
C155—C156	1.373 (13)	C602—C603	1.54 (3)
C155—H155	0.9500	C602—H602	1.0000
C156—H156	0.9500	C603—C604	1.39 (4)
N161—C166	1.320 (11)	C603—C601^vii	1.60 (3)
N161—C162	1.325 (12)	C603—H603	1.0000
N161—Zn3B^ii	2.037 (15)	C604—C602^vii	1.47 (3)
N161—Zn3A^ii	2.065 (9)	C604—H604	1.0000
C162—C163	1.382 (13)	C65A—O67A	1.19 (2)
C162—H162	0.9500	C65A—O66A	1.33 (3)
C163—C164	1.372 (13)	O66A—C68A	1.43 (3)
C163—H163	0.9500	C68A—H61A	0.9800
C164—C165	1.360 (12)	C68A—H61B	0.9800
C164—C175	1.466 (12)	C68A—H61C	0.9800
C165—C166	1.367 (12)	C65B—O67B	1.20 (3)
C165—H165	0.9500	C65B—O66B	1.35 (3)
C166—H166	0.9500	O66B—C68B	1.44 (3)
C171—N176	1.316 (10)	C68B—H68A	0.9800
C171—N172	1.341 (10)	C68B—H68B	0.9800
N172—C173	1.358 (10)	C68B—H68C	0.9800
C173—N174	1.315 (10)	C701—C709	1.45 (5)
N174—C175	1.358 (10)	C701—C704	1.56 (3)
C175—N176	1.369 (10)	C701—C706	1.61 (4)
N201—C202	1.310 (11)	C701—C702	1.67 (4)
N201—C206	1.351 (11)	C702—C707	1.54 (3)
C202—C203	1.398 (13)	C702—C703	1.54 (4)
C202—H202	0.9500	C702—H702	1.0000
C203—C204	1.365 (11)	C703—C704	1.62 (3)
C203—H203	0.9500	C703—C708	1.70 (4)
C204—C205	1.389 (13)	C703—H703	1.0000
C204—C231	1.461 (12)	C704—C705	1.54 (4)
C205—C206	1.363 (14)	C704—H704	1.0000
C205—H205	0.9500	C705—C706	1.55 (3)
C206—H206	0.9500	C705—C708	1.67 (4)
N211—C216	1.338 (15)	C705—H705	1.0000
N211—C212	1.340 (12)	C706—C707	1.64 (4)
N211—Zn5C	1.975 (18)	C706—H706	1.0000
N211—Zn5B	2.14 (3)	C707—C708	1.64 (4)
N211—Zn5A	2.14 (2)	C707—H707	1.0000
C212—C213	1.383 (14)	C708—C713	1.27 (5)
C212—H212	0.9500	C709—O711	1.14 (3)
C213—C214	1.407 (13)	C709—O710	1.43 (4)
C213—H213	0.9500	O710—C712	1.43 (4)
C214—C215	1.390 (12)	C712—H71A	0.9800
C214—C235	1.469 (12)	C712—H71B	0.9800
C215—C216	1.367 (14)	C712—H71C	0.9800
C215—H215	0.9500	C713—O715	1.31 (3)
C216—H216	0.9500	C713—O714	1.42 (3)
N221—C226	1.335 (12)	O714—C716	1.66 (4)
N221—C222	1.350 (12)	C716—H71D	0.9800
C222—C223	1.390 (11)	C716—H71E	0.9800
C222—H222	0.9500	C716—H71F	0.9800
C223—C224	1.390 (12)	C90A—C91A	1.55 (2)
C223—H223	0.9500	C90A—C95A	1.55 (2)
C224—C225	1.395 (12)	C90A—H90A	0.9900
C224—C233	1.506 (10)	C90A—H90B	0.9900
C225—C226	1.366 (11)	C91A—C92A	1.55 (2)
C225—H225	0.9500	C91A—H91A	0.9900
C226—H226	0.9500	C91A—H91B	0.9900
C231—N236	1.325 (10)	C92A—C93A	1.54 (2)
C231—N232	1.349 (9)	C92A—H92A	0.9900
N232—C233	1.310 (11)	C92A—H92B	0.9900
C233—N234	1.334 (10)	C93A—C94A	1.56 (2)
N234—C235	1.321 (10)	C93A—H93A	0.9900
C235—N236	1.354 (11)	C93A—H93B	0.9900
N241—C246	1.346 (13)	C94A—C95A	1.54 (2)
N241—C242	1.370 (12)	C94A—H94A	0.9900
C242—C243	1.370 (14)	C94A—H94B	0.9900
C242—H242	0.9500	C95A—H95A	0.9900
C243—C244	1.396 (15)	C95A—H95B	0.9900
C243—H243	0.9500	C90B—C95B	1.530 (19)
C244—C245	1.369 (11)	C90B—C91B	1.536 (19)
C244—C271	1.466 (12)	C90B—H90C	0.9900
C245—C246	1.336 (13)	C90B—H90D	0.9900
C245—H245	0.9500	C91B—C92B	1.525 (19)
C246—H246	0.9500	C91B—H91C	0.9900
N251—C256	1.325 (10)	C91B—H91D	0.9900
N251—C252	1.356 (11)	C92B—C93B	1.523 (19)
N251—Zn1^iii	2.090 (6)	C92B—H92C	0.9900
C252—C253	1.381 (11)	C92B—H92D	0.9900
C252—H252	0.9500	C93B—C94B	1.536 (19)
C253—C254	1.363 (11)	C93B—H93C	0.9900
C253—H253	0.9500	C93B—H93D	0.9900
C254—C255	1.404 (12)	C94B—C95B	1.569 (19)
C254—C273	1.494 (10)	C94B—H94C	0.9900
C255—C256	1.380 (11)	C94B—H94D	0.9900
C255—H255	0.9500	C95B—H95C	0.9900
C256—H256	0.9500	C95B—H95D	0.9900
N261—C262	1.30 (2)	C90E—C91E	1.55 (2)
N261—C266	1.305 (18)	C90E—C95E	1.57 (2)
N261—Zn5C^iv	2.018 (19)	C90E—H90G	0.9900
N261—Zn5B^iv	2.07 (3)	C90E—H90H	0.9900
N261—Zn5A^iv	2.17 (2)	C91E—C92E	1.55 (2)
C262—C263	1.40 (2)	C91E—H91G	0.9900
C262—Zn5C^iv	2.58 (3)	C91E—H91H	0.9900
C262—H262	0.9500	C92E—C93E	1.53 (2)
C263—C264	1.380 (14)	C92E—H92G	0.9900
C263—H263	0.9500	C92E—H92H	0.9900
C264—C265	1.334 (14)	C93E—C94E	1.52 (2)
C264—C275	1.518 (14)	C93E—H93G	0.9900
C265—C266	1.400 (15)	C93E—H93H	0.9900
C265—H265	0.9500	C94E—C95E	1.57 (2)
C266—H266	0.9500	C94E—H94G	0.9900
C271—N276	1.308 (11)	C94E—H94H	0.9900
C271—N272	1.352 (10)	C95E—H95G	0.9900
N272—C273	1.324 (11)	C95E—H95H	0.9900
C273—N274	1.340 (11)	C90D—C91D	1.55 (2)
N274—C275	1.338 (9)	C90D—C95D	1.55 (2)
C275—N276	1.327 (10)	C90D—H90K	0.9900
Zn3A—N161^v	2.065 (9)	C90D—H90L	0.9900
Zn3A—I32A	2.521 (5)	C91D—C92D	1.56 (2)
Zn3A—I31A	2.528 (5)	C91D—H91K	0.9900
Zn5A—N261^vi	2.17 (2)	C91D—H91L	0.9900
Zn5A—I51A	2.468 (18)	C92D—C93D	1.56 (2)
Zn5A—I52A	2.64 (2)	C92D—H92K	0.9900
Zn3B—N161^v	2.037 (15)	C92D—H92L	0.9900
Zn3B—I32B	2.541 (13)	C93D—C94D	1.54 (2)
Zn3B—I31B	2.586 (13)	C93D—H93K	0.9900
Zn5B—N261^vi	2.07 (3)	C93D—H93L	0.9900
Zn5B—I52B	2.46 (3)	C94D—C95D	1.55 (2)
Zn5B—I51B	2.60 (4)	C94D—H94K	0.9900
Zn5C—N261^vi	2.018 (19)	C94D—H94L	0.9900
Zn5C—I52C	2.447 (19)	C95D—H95K	0.9900
Zn5C—C262^vi	2.58 (3)	C95D—H95L	0.9900
Zn5C—I51C	2.68 (2)	C90C—C95C	1.53 (2)
C301—C309	1.48 (3)	C90C—C91C	1.54 (2)
C301—C306	1.56 (2)	C90C—H90E	0.9900
C301—C302	1.60 (3)	C90C—H90F	0.9900
C301—C304	1.63 (3)	C91C—C92C	1.55 (2)
C302—C307	1.588 (18)	C91C—H91E	0.9900
C302—C303	1.65 (2)	C91C—H91F	0.9900
C302—H302	1.0000	C92C—C93C	1.54 (2)
C303—C308	1.583 (18)	C92C—H92E	0.9900
C303—C304	1.60 (2)	C92C—H92F	0.9900
C303—H303	1.0000	C93C—C94C	1.53 (2)
C304—C305	1.58 (2)	C93C—H93E	0.9900
C304—H304	1.0000	C93C—H93F	0.9900
C305—C306	1.58 (3)	C94C—C95C	1.53 (2)
C305—C308	1.60 (3)	C94C—H94E	0.9900
C305—H305	1.0000	C94C—H94F	0.9900
C306—C307	1.65 (3)	C95C—H95E	0.9900
C306—H306	1.0000	C95C—H95F	0.9900
C307—C308	1.63 (3)
N101—Zn1—N251^i	96.5 (2)	C409—C401—C402	126 (3)
N101—Zn1—I11A	110.5 (3)	C404—C401—C402	87 (2)
N251^i—Zn1—I11A	106.0 (3)	C406—C401—C402	87 (2)
N101—Zn1—I12B	107.3 (3)	C403—C402—C407	88 (2)
N251^i—Zn1—I12B	108.9 (3)	C403—C402—C401	90.9 (17)
N101—Zn1—I12A	105.5 (3)	C407—C402—C401	91 (2)
N251^i—Zn1—I12A	104.7 (3)	C403—C402—H402	125.1
I11A—Zn1—I12A	128.7 (2)	C407—C402—H402	125.1
N101—Zn1—I11B	105.6 (3)	C401—C402—H402	125.1
N251^i—Zn1—I11B	105.6 (3)	C402—C403—C404	90 (2)
I12B—Zn1—I11B	128.35 (18)	C402—C403—C408	95 (2)
N111—Zn2—N141	100.4 (3)	C404—C403—C408	96 (2)
N111—Zn2—I21B	109.6 (3)	C402—C403—H403	122.5
N141—Zn2—I21B	107.4 (3)	C404—C403—H403	122.5
N111—Zn2—I22B	104.6 (3)	C408—C403—H403	122.5
N141—Zn2—I22B	107.0 (3)	C405—C404—C401	94.1 (19)
I21B—Zn2—I22B	125.10 (16)	C405—C404—C403	85 (2)
N111—Zn2—I21A	106.4 (3)	C401—C404—C403	91.6 (19)
N141—Zn2—I21A	108.1 (3)	C405—C404—H404	125.0
N111—Zn2—I22A	106.1 (3)	C401—C404—H404	125.0
N141—Zn2—I22A	105.6 (3)	C403—C404—H404	125.0
I21A—Zn2—I22A	127.01 (12)	C404—C405—C406	88.2 (18)
N201—Zn4—N151	97.3 (3)	C404—C405—C408	100.1 (18)
N201—Zn4—I42B	109.4 (3)	C406—C405—C408	90 (2)
N151—Zn4—I42B	107.6 (3)	C404—C405—H405	123.1
N201—Zn4—I41A	103.6 (2)	C406—C405—H405	123.1
N151—Zn4—I41A	109.9 (2)	C408—C405—H405	123.1
N201—Zn4—I41B	100.0 (4)	C405—C406—C401	91.9 (19)
N151—Zn4—I41B	105.6 (4)	C405—C406—C407	92 (2)
I42B—Zn4—I41B	131.6 (4)	C401—C406—C407	90.2 (19)
N201—Zn4—I42A	106.9 (2)	C405—C406—H406	124.4
N151—Zn4—I42A	107.7 (2)	C401—C406—H406	124.4
I41A—Zn4—I42A	127.20 (10)	C407—C406—H406	124.4
N241—Zn6—N221	102.3 (3)	C402—C407—C408	97 (2)
N241—Zn6—I61B	111.3 (3)	C402—C407—C406	91 (2)
N221—Zn6—I61B	108.0 (3)	C408—C407—C406	88.7 (19)
N241—Zn6—I62A	105.3 (3)	C402—C407—H407	123.5
N221—Zn6—I62A	109.9 (3)	C408—C407—H407	123.5
N241—Zn6—I61A	106.0 (2)	C406—C407—H407	123.5
N221—Zn6—I61A	104.9 (2)	C413—C408—C407	130 (3)
I62A—Zn6—I61A	126.0 (2)	C413—C408—C405	126 (3)
N241—Zn6—I62B	103.9 (3)	C407—C408—C405	88 (2)
N221—Zn6—I62B	106.7 (3)	C413—C408—C403	136 (4)
I61B—Zn6—I62B	122.7 (3)	C407—C408—C403	79 (2)
C106—N101—C102	118.7 (7)	C405—C408—C403	79 (2)
C106—N101—Zn1	123.4 (5)	O411—C409—O410	119 (3)
C102—N101—Zn1	117.9 (6)	O411—C409—C401	126 (3)
N101—C102—C103	121.6 (9)	O410—C409—C401	111 (3)
N101—C102—H102	119.2	C412—O410—C409	113 (3)
C103—C102—H102	119.2	O410—C412—H41A	109.5
C102—C103—C104	120.4 (9)	O410—C412—H41B	109.5
C102—C103—H103	119.8	H41A—C412—H41B	109.5
C104—C103—H103	119.8	O410—C412—H41C	109.5
C105—C104—C103	117.6 (7)	H41A—C412—H41C	109.5
C105—C104—C131	122.6 (7)	H41B—C412—H41C	109.5
C103—C104—C131	119.7 (7)	C408—C413—O415	133 (4)
C104—C105—C106	119.6 (8)	C408—C413—O414	115 (3)
C104—C105—H105	120.2	O415—C413—O414	112 (3)
C106—C105—H105	120.2	C413—O414—C416	125 (3)
N101—C106—C105	122.1 (8)	O414—C416—H41D	109.5
N101—C106—H106	119.0	O414—C416—H41E	109.5
C105—C106—H106	119.0	H41D—C416—H41E	109.5
C112—N111—C116	118.6 (7)	O414—C416—H41F	109.5
C112—N111—Zn2	123.4 (6)	H41D—C416—H41F	109.5
C116—N111—Zn2	117.8 (6)	H41E—C416—H41F	109.5
N111—C112—C113	122.5 (9)	C504—C501—C509	130 (4)
N111—C112—H112	118.8	C504—C501—C502	90 (4)
C113—C112—H112	118.8	C509—C501—C502	124 (4)
C112—C113—C114	119.6 (8)	C504—C501—C506	89 (3)
C112—C113—H113	120.2	C509—C501—C506	124 (4)
C114—C113—H113	120.2	C502—C501—C506	89 (3)
C115—C114—C113	118.3 (8)	C507—C502—C501	89 (3)
C115—C114—C133	121.9 (7)	C507—C502—C503	91 (2)
C113—C114—C133	119.7 (7)	C501—C502—C503	89 (3)
C114—C115—C116	119.1 (8)	C507—C502—H502	125.5
C114—C115—H115	120.4	C501—C502—H502	125.5
C116—C115—H115	120.4	C503—C502—H502	125.5
N111—C116—C115	121.9 (8)	C508—C503—C504	91 (3)
N111—C116—H116	119.0	C508—C503—C502	86 (2)
C115—C116—H116	119.0	C504—C503—C502	83 (3)
C126—N121—C122	118.2 (8)	C508—C503—H503	127.4
C126—N121—Zn3B	115.3 (8)	C504—C503—H503	127.4
C122—N121—Zn3B	126.4 (8)	C502—C503—H503	127.4
C126—N121—Zn3A	125.8 (6)	C501—C504—C503	98 (4)
C122—N121—Zn3A	115.8 (6)	C501—C504—C505	91 (3)
N121—C122—C123	123.0 (9)	C503—C504—C505	92 (3)
N121—C122—H122	118.5	C501—C504—H504	122.6
C123—C122—H122	118.5	C503—C504—H504	122.6
C124—C123—C122	118.5 (8)	C505—C504—H504	122.6
C124—C123—H123	120.7	C506—C505—C504	91 (3)
C122—C123—H123	120.7	C506—C505—C508	90 (3)
C125—C124—C123	118.2 (7)	C504—C505—C508	84 (3)
C125—C124—C135	121.9 (8)	C506—C505—H505	126.4
C123—C124—C135	119.7 (7)	C504—C505—H505	126.4
C124—C125—C126	118.9 (9)	C508—C505—H505	126.4
C124—C125—H125	120.5	C505—C506—C507	94 (3)
C126—C125—H125	120.5	C505—C506—C501	88 (3)
N121—C126—C125	122.9 (8)	C507—C506—C501	87 (3)
N121—C126—H126	118.5	C505—C506—H506	125.3
C125—C126—H126	118.5	C507—C506—H506	125.3
N132—C131—N136	125.2 (7)	C501—C506—H506	125.3
N132—C131—C104	118.0 (7)	C506—C507—C502	94 (3)
N136—C131—C104	116.7 (7)	C506—C507—C508	91 (3)
C131—N132—C133	115.1 (6)	C502—C507—C508	87 (3)
N132—C133—N134	124.4 (7)	C506—C507—H507	124.6
N132—C133—C114	117.7 (7)	C502—C507—H507	124.6
N134—C133—C114	117.9 (6)	C508—C507—H507	124.6
C135—N134—C133	114.9 (6)	C513—C508—C503	105 (3)
N134—C135—N136	125.2 (7)	C513—C508—C507	137 (4)
N134—C135—C124	120.1 (7)	C503—C508—C507	96 (3)
N136—C135—C124	114.6 (7)	C513—C508—C505	130 (4)
C135—N136—C131	114.3 (7)	C503—C508—C505	92 (3)
C142—N141—C146	118.6 (7)	C507—C508—C505	86 (3)
C142—N141—Zn2	125.9 (7)	O511—C509—O510	115 (3)
C146—N141—Zn2	115.5 (6)	O511—C509—C501	129 (4)
N141—C142—C143	122.1 (9)	O510—C509—C501	116 (3)
N141—C142—H142	119.0	C509—O510—C512	125 (2)
C143—C142—H142	119.0	O510—C512—H51A	109.5
C144—C143—C142	119.5 (9)	O510—C512—H51B	109.5
C144—C143—H143	120.2	H51A—C512—H51B	109.5
C142—C143—H143	120.2	O510—C512—H51C	109.5
C145—C144—C143	119.4 (8)	H51A—C512—H51C	109.5
C145—C144—C171	118.5 (9)	H51B—C512—H51C	109.5
C143—C144—C171	121.8 (8)	O515—C513—C508	124 (5)
C144—C145—C146	116.9 (10)	O515—C513—O514	100 (3)
C144—C145—H145	121.5	C508—C513—O514	109 (4)
C146—C145—H145	121.5	C513—O514—C516	118 (3)
N141—C146—C145	123.3 (9)	O514—C516—H51D	109.5
N141—C146—H146	118.3	O514—C516—H51E	109.5
C145—C146—H146	118.3	H51D—C516—H51E	109.5
C156—N151—C152	119.1 (8)	O514—C516—H51F	109.5
C156—N151—Zn4	116.9 (6)	H51D—C516—H51F	109.5
C152—N151—Zn4	123.7 (7)	H51E—C516—H51F	109.5
N151—C152—C153	121.4 (8)	C65A—C601—C604	130 (2)
N151—C152—H152	119.3	C65A—C601—C602	118.0 (19)
C153—C152—H152	119.3	C604—C601—C602	85.8 (15)
C154—C153—C152	119.4 (7)	C65A—C601—C603^vii	137 (2)
C154—C153—H153	120.3	C604—C601—C603^vii	86.4 (16)
C152—C153—H153	120.3	C602—C601—C603^vii	80.9 (17)
C153—C154—C155	118.1 (8)	C604—C601—C65B	116 (3)
C153—C154—C173	123.1 (7)	C602—C601—C65B	155 (3)
C155—C154—C173	118.9 (8)	C603^vii—C601—C65B	111 (2)
C156—C155—C154	120.2 (9)	C604^vii—C602—C603	92.4 (16)
C156—C155—H155	119.9	C604^vii—C602—C601	92.1 (18)
C154—C155—H155	119.9	C603—C602—C601	86.9 (17)
N151—C156—C155	121.7 (9)	C604^vii—C602—H602	124.9
N151—C156—H156	119.1	C603—C602—H602	124.9
C155—C156—H156	119.1	C601—C602—H602	124.9
C166—N161—C162	117.2 (9)	C604—C603—C602	94 (2)
C166—N161—Zn3B^ii	116.6 (8)	C604—C603—C601^vii	95 (2)
C162—N161—Zn3B^ii	126.2 (8)	C602—C603—C601^vii	88.6 (17)
C166—N161—Zn3A^ii	125.7 (7)	C604—C603—H603	123.4
C162—N161—Zn3A^ii	117.0 (7)	C602—C603—H603	123.4
N161—C162—C163	123.4 (9)	C601^vii—C603—H603	123.4
N161—C162—H162	118.3	C603—C604—C602^vii	92 (3)
C163—C162—H162	118.3	C603—C604—C601	93 (2)
C164—C163—C162	118.1 (9)	C602^vii—C604—C601	91.8 (17)
C164—C163—H163	120.9	C603—C604—H604	123.7
C162—C163—H163	120.9	C602^vii—C604—H604	123.7
C165—C164—C163	118.6 (9)	C601—C604—H604	123.7
C165—C164—C175	120.5 (8)	O67A—C65A—O66A	124 (3)
C163—C164—C175	120.7 (8)	O67A—C65A—C601	128 (3)
C164—C165—C166	119.4 (9)	O66A—C65A—C601	108 (2)
C164—C165—H165	120.3	C65A—O66A—C68A	116 (2)
C166—C165—H165	120.3	O66A—C68A—H61A	109.5
N161—C166—C165	123.3 (9)	O66A—C68A—H61B	109.5
N161—C166—H166	118.4	H61A—C68A—H61B	109.5
C165—C166—H166	118.4	O66A—C68A—H61C	109.5
N176—C171—N172	125.5 (7)	H61A—C68A—H61C	109.5
N176—C171—C144	115.7 (7)	H61B—C68A—H61C	109.5
N172—C171—C144	118.5 (8)	O67B—C65B—O66B	123 (4)
C171—N172—C173	113.6 (8)	O67B—C65B—C601	136 (4)
N174—C173—N172	126.4 (7)	O66B—C65B—C601	97 (2)
N174—C173—C154	116.1 (7)	C65B—O66B—C68B	113 (3)
N172—C173—C154	117.5 (8)	O66B—C68B—H68A	109.5
C173—N174—C175	115.6 (7)	O66B—C68B—H68B	109.5
N174—C175—N176	122.2 (9)	H68A—C68B—H68B	109.5
N174—C175—C164	118.3 (7)	O66B—C68B—H68C	109.5
N176—C175—C164	119.3 (8)	H68A—C68B—H68C	109.5
C171—N176—C175	116.6 (7)	H68B—C68B—H68C	109.5
C202—N201—C206	117.3 (8)	C709—C701—C704	129 (3)
C202—N201—Zn4	123.6 (6)	C709—C701—C706	127 (2)
C206—N201—Zn4	118.7 (6)	C704—C701—C706	87 (2)
N201—C202—C203	123.0 (8)	C709—C701—C702	127 (2)
N201—C202—H202	118.5	C704—C701—C702	87.1 (19)
C203—C202—H202	118.5	C706—C701—C702	86 (2)
C204—C203—C202	119.3 (8)	C707—C702—C703	88 (2)
C204—C203—H203	120.4	C707—C702—C701	93 (2)
C202—C203—H203	120.4	C703—C702—C701	91.1 (16)
C203—C204—C205	117.8 (8)	C707—C702—H702	124.8
C203—C204—C231	121.5 (8)	C703—C702—H702	124.8
C205—C204—C231	120.7 (7)	C701—C702—H702	124.8
C206—C205—C204	119.4 (8)	C702—C703—C704	90 (2)
C206—C205—H205	120.3	C702—C703—C708	95.1 (19)
C204—C205—H205	120.3	C704—C703—C708	96 (2)
N201—C206—C205	123.1 (9)	C702—C703—H703	122.6
N201—C206—H206	118.5	C704—C703—H703	122.6
C205—C206—H206	118.5	C708—C703—H703	122.6
C216—N211—C212	118.9 (9)	C705—C704—C701	92.5 (19)
C216—N211—Zn5C	112.7 (8)	C705—C704—C703	85 (2)
C212—N211—Zn5C	127.5 (9)	C701—C704—C703	92.0 (18)
C216—N211—Zn5B	119.7 (11)	C705—C704—H704	125.4
C212—N211—Zn5B	120.9 (12)	C701—C704—H704	125.4
C216—N211—Zn5A	124.2 (9)	C703—C704—H704	125.4
C212—N211—Zn5A	114.1 (10)	C704—C705—C706	90.1 (19)
N211—C212—C213	122.3 (10)	C704—C705—C708	100.7 (17)
N211—C212—H212	118.8	C706—C705—C708	92.6 (19)
C213—C212—H212	118.8	C704—C705—H705	121.9
C212—C213—C214	119.0 (9)	C706—C705—H705	121.9
C212—C213—H213	120.5	C708—C705—H705	121.9
C214—C213—H213	120.5	C705—C706—C701	90.3 (19)
C215—C214—C213	117.2 (8)	C705—C706—C707	90 (2)
C215—C214—C235	121.1 (8)	C701—C706—C707	91.3 (19)
C213—C214—C235	121.6 (8)	C705—C706—H706	125.0
C216—C215—C214	120.4 (10)	C701—C706—H706	125.0
C216—C215—H215	119.8	C707—C706—H706	125.0
C214—C215—H215	119.8	C702—C707—C708	98 (2)
N211—C216—C215	122.2 (9)	C702—C707—C706	90 (2)
N211—C216—H216	118.9	C708—C707—C706	90.6 (19)
C215—C216—H216	118.9	C702—C707—H707	123.3
C226—N221—C222	118.9 (7)	C708—C707—H707	123.3
C226—N221—Zn6	119.8 (6)	C706—C707—H707	123.3
C222—N221—Zn6	121.1 (6)	C713—C708—C707	135 (3)
N221—C222—C223	121.9 (9)	C713—C708—C705	130 (3)
N221—C222—H222	119.1	C707—C708—C705	86 (2)
C223—C222—H222	119.1	C713—C708—C703	127 (3)
C222—C223—C224	118.7 (9)	C707—C708—C703	79 (2)
C222—C223—H223	120.7	C705—C708—C703	78 (2)
C224—C223—H223	120.7	O711—C709—O710	121 (4)
C223—C224—C225	118.5 (7)	O711—C709—C701	130 (4)
C223—C224—C233	121.0 (8)	O710—C709—C701	109 (3)
C225—C224—C233	120.3 (8)	C712—O710—C709	113 (2)
C226—C225—C224	119.4 (9)	O710—C712—H71A	109.5
C226—C225—H225	120.3	O710—C712—H71B	109.5
C224—C225—H225	120.3	H71A—C712—H71B	109.5
N221—C226—C225	122.6 (9)	O710—C712—H71C	109.5
N221—C226—H226	118.7	H71A—C712—H71C	109.5
C225—C226—H226	118.7	H71B—C712—H71C	109.5
N236—C231—N232	124.5 (8)	C708—C713—O715	133 (4)
N236—C231—C204	119.4 (7)	C708—C713—O714	118 (3)
N232—C231—C204	116.2 (7)	O715—C713—O714	103 (3)
C233—N232—C231	114.3 (7)	C713—O714—C716	122 (2)
N232—C233—N234	127.6 (7)	O714—C716—H71D	109.5
N232—C233—C224	115.1 (7)	O714—C716—H71E	109.5
N234—C233—C224	117.3 (7)	H71D—C716—H71E	109.5
C235—N234—C233	112.8 (7)	O714—C716—H71F	109.5
N234—C235—N236	126.1 (8)	H71D—C716—H71F	109.5
N234—C235—C214	118.3 (8)	H71E—C716—H71F	109.5
N236—C235—C214	115.5 (7)	C91A—C90A—C95A	110 (3)
C231—N236—C235	114.4 (7)	C91A—C90A—H90A	109.7
C246—N241—C242	118.8 (9)	C95A—C90A—H90A	109.7
C246—N241—Zn6	123.6 (6)	C91A—C90A—H90B	109.7
C242—N241—Zn6	117.7 (8)	C95A—C90A—H90B	109.7
N241—C242—C243	120.2 (11)	H90A—C90A—H90B	108.2
N241—C242—H242	119.9	C90A—C91A—C92A	100 (2)
C243—C242—H242	119.9	C90A—C91A—H91A	111.7
C242—C243—C244	119.4 (10)	C92A—C91A—H91A	111.7
C242—C243—H243	120.3	C90A—C91A—H91B	111.7
C244—C243—H243	120.3	C92A—C91A—H91B	111.7
C245—C244—C243	119.0 (9)	H91A—C91A—H91B	109.5
C245—C244—C271	120.1 (9)	C93A—C92A—C91A	102 (2)
C243—C244—C271	120.9 (8)	C93A—C92A—H92A	111.3
C246—C245—C244	119.5 (10)	C91A—C92A—H92A	111.3
C246—C245—H245	120.3	C93A—C92A—H92B	111.3
C244—C245—H245	120.3	C91A—C92A—H92B	111.3
C245—C246—N241	123.0 (9)	H92A—C92A—H92B	109.2
C245—C246—H246	118.5	C92A—C93A—C94A	111 (3)
N241—C246—H246	118.5	C92A—C93A—H93A	109.4
C256—N251—C252	118.3 (7)	C94A—C93A—H93A	109.4
C256—N251—Zn1^iii	119.1 (6)	C92A—C93A—H93B	109.4
C252—N251—Zn1^iii	121.8 (6)	C94A—C93A—H93B	109.4
N251—C252—C253	121.8 (8)	H93A—C93A—H93B	108.0
N251—C252—H252	119.1	C95A—C94A—C93A	102 (2)
C253—C252—H252	119.1	C95A—C94A—H94A	111.3
C254—C253—C252	119.7 (8)	C93A—C94A—H94A	111.3
C254—C253—H253	120.1	C95A—C94A—H94B	111.3
C252—C253—H253	120.1	C93A—C94A—H94B	111.3
C253—C254—C255	118.6 (7)	H94A—C94A—H94B	109.2
C253—C254—C273	122.5 (8)	C94A—C95A—C90A	101 (2)
C255—C254—C273	118.8 (8)	C94A—C95A—H95A	111.6
C256—C255—C254	118.3 (8)	C90A—C95A—H95A	111.6
C256—C255—H255	120.8	C94A—C95A—H95B	111.6
C254—C255—H255	120.8	C90A—C95A—H95B	111.6
N251—C256—C255	123.1 (9)	H95A—C95A—H95B	109.4
N251—C256—H256	118.4	C95B—C90B—C91B	105 (2)
C255—C256—H256	118.4	C95B—C90B—H90C	110.7
C262—N261—C266	117.8 (13)	C91B—C90B—H90C	110.7
C262—N261—Zn5C^iv	100.1 (12)	C95B—C90B—H90D	110.7
C266—N261—Zn5C^iv	142.1 (15)	C91B—C90B—H90D	110.7
C262—N261—Zn5B^iv	119.0 (15)	H90C—C90B—H90D	108.8
C266—N261—Zn5B^iv	123.2 (17)	C92B—C91B—C90B	112 (2)
C262—N261—Zn5A^iv	128.0 (13)	C92B—C91B—H91C	109.2
C266—N261—Zn5A^iv	114.0 (14)	C90B—C91B—H91C	109.2
N261—C262—C263	125.1 (14)	C92B—C91B—H91D	109.2
N261—C262—Zn5C^iv	50.3 (9)	C90B—C91B—H91D	109.2
C263—C262—Zn5C^iv	175.4 (14)	H91C—C91B—H91D	107.9
N261—C262—H262	117.4	C93B—C92B—C91B	114 (2)
C263—C262—H262	117.4	C93B—C92B—H92C	108.8
Zn5C^iv—C262—H262	67.2	C91B—C92B—H92C	108.8
C264—C263—C262	115.7 (15)	C93B—C92B—H92D	108.8
C264—C263—H263	122.2	C91B—C92B—H92D	108.8
C262—C263—H263	122.2	H92C—C92B—H92D	107.7
C265—C264—C263	120.0 (11)	C92B—C93B—C94B	105 (2)
C265—C264—C275	123.8 (9)	C92B—C93B—H93C	110.7
C263—C264—C275	116.1 (12)	C94B—C93B—H93C	110.7
C264—C265—C266	119.3 (12)	C92B—C93B—H93D	110.7
C264—C265—H265	120.3	C94B—C93B—H93D	110.7
C266—C265—H265	120.3	H93C—C93B—H93D	108.8
N261—C266—C265	122.1 (14)	C93B—C94B—C95B	109.2 (19)
N261—C266—H266	119.0	C93B—C94B—H94C	109.8
C265—C266—H266	119.0	C95B—C94B—H94C	109.8
N276—C271—N272	124.9 (8)	C93B—C94B—H94D	109.8
N276—C271—C244	118.8 (7)	C95B—C94B—H94D	109.8
N272—C271—C244	116.3 (8)	H94C—C94B—H94D	108.3
C273—N272—C271	114.3 (8)	C90B—C95B—C94B	104 (2)
N272—C273—N274	126.2 (7)	C90B—C95B—H95C	110.9
N272—C273—C254	117.6 (8)	C94B—C95B—H95C	110.9
N274—C273—C254	116.1 (8)	C90B—C95B—H95D	110.9
C275—N274—C273	113.1 (8)	C94B—C95B—H95D	110.9
N276—C275—N274	126.0 (8)	H95C—C95B—H95D	108.9
N276—C275—C264	117.1 (7)	C91E—C90E—C95E	104 (2)
N274—C275—C264	116.9 (8)	C91E—C90E—H90G	110.9
C271—N276—C275	115.4 (7)	C95E—C90E—H90G	110.9
N161^v—Zn3A—N121	96.3 (4)	C91E—C90E—H90H	110.9
N161^v—Zn3A—I32A	104.1 (3)	C95E—C90E—H90H	110.9
N121—Zn3A—I32A	111.2 (3)	H90G—C90E—H90H	109.0
N161^v—Zn3A—I31A	107.6 (3)	C90E—C91E—C92E	107 (2)
N121—Zn3A—I31A	108.9 (3)	C90E—C91E—H91G	110.3
I32A—Zn3A—I31A	124.7 (2)	C92E—C91E—H91G	110.3
N211—Zn5A—N261^vi	92.3 (9)	C90E—C91E—H91H	110.3
N211—Zn5A—I51A	102.3 (9)	C92E—C91E—H91H	110.3
N261^vi—Zn5A—I51A	103.4 (9)	H91G—C91E—H91H	108.6
N211—Zn5A—I52A	112.7 (8)	C93E—C92E—C91E	111 (3)
N261^vi—Zn5A—I52A	112.2 (10)	C93E—C92E—H92G	109.4
I51A—Zn5A—I52A	127.9 (8)	C91E—C92E—H92G	109.4
N161^v—Zn3B—N121	97.3 (6)	C93E—C92E—H92H	109.4
N161^v—Zn3B—I32B	113.1 (7)	C91E—C92E—H92H	109.4
N121—Zn3B—I32B	114.9 (7)	H92G—C92E—H92H	108.0
N161^v—Zn3B—I31B	106.2 (6)	C94E—C93E—C92E	107 (2)
N121—Zn3B—I31B	100.5 (6)	C94E—C93E—H93G	110.4
I32B—Zn3B—I31B	121.5 (5)	C92E—C93E—H93G	110.4
N261^vi—Zn5B—N211	95.1 (9)	C94E—C93E—H93H	110.4
N261^vi—Zn5B—I52B	112.3 (17)	C92E—C93E—H93H	110.4
N211—Zn5B—I52B	108.2 (13)	H93G—C93E—H93H	108.6
N261^vi—Zn5B—I51B	105.3 (14)	C93E—C94E—C95E	104 (2)
N211—Zn5B—I51B	99.7 (14)	C93E—C94E—H94G	111.0
I52B—Zn5B—I51B	130.1 (9)	C95E—C94E—H94G	111.0
N211—Zn5C—N261^vi	102.1 (8)	C93E—C94E—H94H	111.0
N211—Zn5C—I52C	101.2 (10)	C95E—C94E—H94H	111.0
N261^vi—Zn5C—I52C	101.8 (9)	H94G—C94E—H94H	109.0
N211—Zn5C—C262^vi	98.1 (8)	C94E—C95E—C90E	107 (3)
N261^vi—Zn5C—C262^vi	29.6 (6)	C94E—C95E—H95G	110.2
I52C—Zn5C—C262^vi	131.0 (8)	C90E—C95E—H95G	110.2
N211—Zn5C—I51C	111.5 (7)	C94E—C95E—H95H	110.2
N261^vi—Zn5C—I51C	113.4 (10)	C90E—C95E—H95H	110.2
I52C—Zn5C—I51C	124.1 (6)	H95G—C95E—H95H	108.5
C262^vi—Zn5C—I51C	88.4 (7)	C91D—C90D—C95D	109 (2)
C309—C301—C306	120 (2)	C91D—C90D—H90K	110.0
C309—C301—C302	133 (2)	C95D—C90D—H90K	110.0
C306—C301—C302	91.1 (16)	C91D—C90D—H90L	110.0
C309—C301—C304	122 (2)	C95D—C90D—H90L	110.0
C306—C301—C304	89.3 (14)	H90K—C90D—H90L	108.4
C302—C301—C304	90.3 (16)	C90D—C91D—C92D	101 (2)
C307—C302—C301	90.7 (13)	C90D—C91D—H91K	111.5
C307—C302—C303	92.9 (11)	C92D—C91D—H91K	111.5
C301—C302—C303	89.3 (12)	C90D—C91D—H91L	111.5
C307—C302—H302	124.6	C92D—C91D—H91L	111.5
C301—C302—H302	124.6	H91K—C91D—H91L	109.3
C303—C302—H302	124.6	C91D—C92D—C93D	99 (2)
C308—C303—C304	86.8 (13)	C91D—C92D—H92K	112.0
C308—C303—C302	86.5 (11)	C93D—C92D—H92K	112.0
C304—C303—C302	89.9 (14)	C91D—C92D—H92L	112.0
C308—C303—H303	126.8	C93D—C92D—H92L	112.0
C304—C303—H303	126.8	H92K—C92D—H92L	109.6
C302—C303—H303	126.8	C94D—C93D—C92D	104 (2)
C305—C304—C303	93.2 (15)	C94D—C93D—H93K	111.0
C305—C304—C301	88.9 (14)	C92D—C93D—H93K	111.0
C303—C304—C301	90.3 (14)	C94D—C93D—H93L	111.0
C305—C304—H304	124.7	C92D—C93D—H93L	111.0
C303—C304—H304	124.7	H93K—C93D—H93L	109.0
C301—C304—H304	124.7	C93D—C94D—C95D	102 (2)
C304—C305—C306	90.5 (14)	C93D—C94D—H94K	111.4
C304—C305—C308	87.0 (14)	C95D—C94D—H94K	111.4
C306—C305—C308	90.8 (15)	C93D—C94D—H94L	111.4
C304—C305—H305	125.7	C95D—C94D—H94L	111.4
C306—C305—H305	125.7	H94K—C94D—H94L	109.2
C308—C305—H305	125.7	C94D—C95D—C90D	109 (3)
C301—C306—C305	91.4 (14)	C94D—C95D—H95K	109.8
C301—C306—C307	89.9 (14)	C90D—C95D—H95K	109.8
C305—C306—C307	90.9 (19)	C94D—C95D—H95L	109.8
C301—C306—H306	124.8	C90D—C95D—H95L	109.8
C305—C306—H306	124.8	H95K—C95D—H95L	108.2
C307—C306—H306	124.8	C95C—C90C—C91C	110 (3)
C302—C307—C308	86.9 (11)	C95C—C90C—H90E	109.7
C302—C307—C306	88.4 (13)	C91C—C90C—H90E	109.7
C308—C307—C306	87.1 (14)	C95C—C90C—H90F	109.8
C302—C307—H307	127.0	C91C—C90C—H90F	109.7
C308—C307—H307	127.0	H90E—C90C—H90F	108.2
C306—C307—H307	127.0	C90C—C91C—C92C	107 (3)
C313—C308—C303	126 (2)	C90C—C91C—H91E	110.3
C313—C308—C305	119.8 (16)	C92C—C91C—H91E	110.3
C303—C308—C305	93.0 (15)	C90C—C91C—H91F	110.3
C313—C308—C307	124.1 (19)	C92C—C91C—H91F	110.3
C303—C308—C307	93.7 (11)	H91E—C91C—H91F	108.5
C305—C308—C307	91.0 (18)	C93C—C92C—C91C	112 (3)
O311—C309—O310	119 (3)	C93C—C92C—H92E	109.2
O311—C309—C301	129 (4)	C91C—C92C—H92E	109.2
O310—C309—C301	112 (3)	C93C—C92C—H92F	109.2
C309—O310—C312	112 (2)	C91C—C92C—H92F	109.2
O310—C312—H31A	109.5	H92E—C92C—H92F	107.9
O310—C312—H31B	109.5	C94C—C93C—C92C	109 (3)
H31A—C312—H31B	109.5	C94C—C93C—H93E	109.8
O310—C312—H31C	109.5	C92C—C93C—H93E	109.8
H31A—C312—H31C	109.5	C94C—C93C—H93F	109.8
H31B—C312—H31C	109.5	C92C—C93C—H93F	109.8
O315—C313—O314	119 (3)	H93E—C93C—H93F	108.2
O315—C313—C308	130 (3)	C95C—C94C—C93C	112 (3)
O314—C313—C308	110.9 (15)	C95C—C94C—H94E	109.1
C313—O314—C316	117.8 (16)	C93C—C94C—H94E	109.1
O314—C316—H31D	109.5	C95C—C94C—H94F	109.1
O314—C316—H31E	109.5	C93C—C94C—H94F	109.1
H31D—C316—H31E	109.5	H94E—C94C—H94F	107.9
O314—C316—H31F	109.5	C94C—C95C—C90C	116 (3)
H31D—C316—H31F	109.5	C94C—C95C—H95E	108.3
H31E—C316—H31F	109.5	C90C—C95C—H95E	108.4
C409—C401—C404	133 (3)	C94C—C95C—H95F	108.4
C409—C401—C406	123 (3)	C90C—C95C—H95F	108.4
C404—C401—C406	86 (2)	H95E—C95C—H95F	107.4
C106—N101—C102—C103	2.0 (15)	C307—C308—C313—O314	94 (3)
Zn1—N101—C102—C103	179.0 (8)	O315—C313—O314—C316	2 (3)
N101—C102—C103—C104	−2.3 (17)	C308—C313—O314—C316	−179.6 (17)
C102—C103—C104—C105	1.0 (16)	C409—C401—C402—C403	−147 (3)
C102—C103—C104—C131	179.8 (9)	C404—C401—C402—C403	−2 (2)
C103—C104—C105—C106	0.6 (14)	C406—C401—C402—C403	84 (2)
C131—C104—C105—C106	−178.2 (9)	C409—C401—C402—C407	125 (3)
C102—N101—C106—C105	−0.4 (15)	C404—C401—C402—C407	−90 (2)
Zn1—N101—C106—C105	−177.2 (7)	C406—C401—C402—C407	−5 (2)
C104—C105—C106—N101	−0.9 (15)	C407—C402—C403—C404	94 (2)
C116—N111—C112—C113	0.1 (15)	C401—C402—C403—C404	2 (2)
Zn2—N111—C112—C113	174.4 (7)	C407—C402—C403—C408	−2 (2)
N111—C112—C113—C114	0.0 (15)	C401—C402—C403—C408	−94 (2)
C112—C113—C114—C115	0.3 (14)	C409—C401—C404—C405	−133 (4)
C112—C113—C114—C133	−177.6 (9)	C406—C401—C404—C405	0 (2)
C113—C114—C115—C116	−0.8 (15)	C402—C401—C404—C405	87 (2)
C133—C114—C115—C116	177.1 (9)	C409—C401—C404—C403	142 (4)
C112—N111—C116—C115	−0.6 (15)	C406—C401—C404—C403	−85 (2)
Zn2—N111—C116—C115	−175.2 (8)	C402—C401—C404—C403	2 (2)
C114—C115—C116—N111	1.0 (16)	C402—C403—C404—C405	−96 (2)
C126—N121—C122—C123	3.5 (19)	C408—C403—C404—C405	−1 (2)
Zn3B—N121—C122—C123	−172.3 (11)	C402—C403—C404—C401	−2 (2)
Zn3A—N121—C122—C123	−171.1 (10)	C408—C403—C404—C401	93 (2)
N121—C122—C123—C124	0 (2)	C401—C404—C405—C406	0 (2)
C122—C123—C124—C125	−2.6 (18)	C403—C404—C405—C406	91 (2)
C122—C123—C124—C135	−178.7 (10)	C401—C404—C405—C408	−90 (2)
C123—C124—C125—C126	2.4 (16)	C403—C404—C405—C408	1 (2)
C135—C124—C125—C126	178.4 (9)	C404—C405—C406—C401	0 (2)
C122—N121—C126—C125	−3.7 (17)	C408—C405—C406—C401	100 (2)
Zn3B—N121—C126—C125	172.6 (10)	C404—C405—C406—C407	−90 (2)
Zn3A—N121—C126—C125	170.3 (8)	C408—C405—C406—C407	10 (2)
C124—C125—C126—N121	0.8 (18)	C409—C401—C406—C405	140 (3)
C105—C104—C131—N132	−12.0 (14)	C404—C401—C406—C405	0 (2)
C103—C104—C131—N132	169.3 (9)	C402—C401—C406—C405	−87 (2)
C105—C104—C131—N136	165.0 (9)	C409—C401—C406—C407	−128 (3)
C103—C104—C131—N136	−13.8 (13)	C404—C401—C406—C407	92 (2)
N136—C131—N132—C133	7.8 (13)	C402—C401—C406—C407	4 (2)
C104—C131—N132—C133	−175.6 (8)	C403—C402—C407—C408	2 (2)
C131—N132—C133—N134	−7.9 (13)	C401—C402—C407—C408	93 (2)
C131—N132—C133—C114	171.7 (8)	C403—C402—C407—C406	−86 (2)
C115—C114—C133—N132	−169.4 (9)	C401—C402—C407—C406	4 (2)
C113—C114—C133—N132	8.4 (13)	C405—C406—C407—C402	87 (2)
C115—C114—C133—N134	10.2 (13)	C401—C406—C407—C402	−5 (2)
C113—C114—C133—N134	−171.9 (8)	C405—C406—C407—C408	−10 (2)
N132—C133—N134—C135	1.0 (13)	C401—C406—C407—C408	−102.0 (19)
C114—C133—N134—C135	−178.6 (8)	C402—C407—C408—C413	141 (5)
C133—N134—C135—N136	7.1 (14)	C406—C407—C408—C413	−128 (5)
C133—N134—C135—C124	−168.8 (8)	C402—C407—C408—C405	−81 (2)
C125—C124—C135—N134	−5.6 (15)	C406—C407—C408—C405	9 (2)
C123—C124—C135—N134	170.3 (10)	C402—C407—C408—C403	−2 (2)
C125—C124—C135—N136	178.1 (9)	C406—C407—C408—C403	89 (2)
C123—C124—C135—N136	−6.0 (14)	C404—C405—C408—C413	−141 (4)
N134—C135—N136—C131	−7.2 (14)	C406—C405—C408—C413	131 (4)
C124—C135—N136—C131	168.9 (8)	C404—C405—C408—C407	78 (2)
N132—C131—N136—C135	−0.8 (13)	C406—C405—C408—C407	−10 (2)
C104—C131—N136—C135	−177.5 (8)	C404—C405—C408—C403	−1 (2)
C146—N141—C142—C143	−2.4 (14)	C406—C405—C408—C403	−90 (2)
Zn2—N141—C142—C143	178.1 (6)	C402—C403—C408—C413	−137 (4)
N141—C142—C143—C144	−1.0 (13)	C404—C403—C408—C413	133 (4)
C142—C143—C144—C145	3.6 (13)	C402—C403—C408—C407	2 (2)
C142—C143—C144—C171	178.2 (8)	C404—C403—C408—C407	−89 (2)
C143—C144—C145—C146	−2.7 (13)	C402—C403—C408—C405	92 (2)
C171—C144—C145—C146	−177.5 (8)	C404—C403—C408—C405	1 (2)
C142—N141—C146—C145	3.4 (16)	C404—C401—C409—O411	−122 (5)
Zn2—N141—C146—C145	−177.1 (8)	C406—C401—C409—O411	118 (5)
C144—C145—C146—N141	−0.8 (16)	C402—C401—C409—O411	5 (6)
C156—N151—C152—C153	4.2 (14)	C404—C401—C409—O410	35 (5)
Zn4—N151—C152—C153	−168.6 (6)	C406—C401—C409—O410	−84 (4)
N151—C152—C153—C154	−0.6 (12)	C402—C401—C409—O410	162 (3)
C152—C153—C154—C155	−3.2 (12)	O411—C409—O410—C412	−29 (6)
C152—C153—C154—C173	178.1 (8)	C401—C409—O410—C412	172 (3)
C153—C154—C155—C156	3.4 (15)	C407—C408—C413—O415	23 (9)
C173—C154—C155—C156	−177.8 (10)	C405—C408—C413—O415	−101 (7)
C152—N151—C156—C155	−4.0 (17)	C403—C408—C413—O415	145 (5)
Zn4—N151—C156—C155	169.3 (9)	C407—C408—C413—O414	−163 (3)
C154—C155—C156—N151	0.2 (18)	C405—C408—C413—O414	74 (6)
C166—N161—C162—C163	−0.4 (15)	C403—C408—C413—O414	−41 (7)
Zn3B^ii—N161—C162—C163	177.2 (9)	C408—C413—O414—C416	−178 (4)
Zn3A^ii—N161—C162—C163	−176.4 (8)	O415—C413—O414—C416	−2 (7)
N161—C162—C163—C164	1.6 (16)	C504—C501—C502—C507	−90 (3)
C162—C163—C164—C165	−2.3 (15)	C509—C501—C502—C507	130 (4)
C162—C163—C164—C175	174.3 (9)	C506—C501—C502—C507	−1 (3)
C163—C164—C165—C166	1.9 (14)	C504—C501—C502—C503	0 (3)
C175—C164—C165—C166	−174.7 (8)	C509—C501—C502—C503	−140 (4)
C162—N161—C166—C165	−0.1 (14)	C506—C501—C502—C503	90 (3)
Zn3B^ii—N161—C166—C165	−177.9 (9)	C507—C502—C503—C508	−3 (3)
Zn3A^ii—N161—C166—C165	175.5 (7)	C501—C502—C503—C508	−92 (3)
C164—C165—C166—N161	−0.7 (15)	C507—C502—C503—C504	89 (3)
C145—C144—C171—N176	−28.2 (11)	C501—C502—C503—C504	0 (3)
C143—C144—C171—N176	157.2 (8)	C509—C501—C504—C503	136 (4)
C145—C144—C171—N172	146.5 (8)	C502—C501—C504—C503	0 (3)
C143—C144—C171—N172	−28.1 (12)	C506—C501—C504—C503	−89 (3)
N176—C171—N172—C173	0.9 (12)	C509—C501—C504—C505	−132 (5)
C144—C171—N172—C173	−173.3 (7)	C502—C501—C504—C505	92 (3)
C171—N172—C173—N174	0.0 (11)	C506—C501—C504—C505	3 (3)
C171—N172—C173—C154	177.3 (7)	C508—C503—C504—C501	86 (3)
C153—C154—C173—N174	177.3 (7)	C502—C503—C504—C501	0 (3)
C155—C154—C173—N174	−1.4 (12)	C508—C503—C504—C505	−5 (3)
C153—C154—C173—N172	−0.2 (11)	C502—C503—C504—C505	−91 (3)
C155—C154—C173—N172	−178.9 (8)	C501—C504—C505—C506	−4 (4)
N172—C173—N174—C175	0.3 (12)	C503—C504—C505—C506	94 (3)
C154—C173—N174—C175	−177.0 (7)	C501—C504—C505—C508	−93 (3)
C173—N174—C175—N176	−1.3 (12)	C503—C504—C505—C508	5 (3)
C173—N174—C175—C164	175.0 (7)	C504—C505—C506—C507	−84 (3)
C165—C164—C175—N174	20.1 (12)	C508—C505—C506—C507	0 (2)
C163—C164—C175—N174	−156.5 (9)	C504—C505—C506—C501	3 (3)
C165—C164—C175—N176	−163.5 (8)	C508—C505—C506—C501	87 (3)
C163—C164—C175—N176	20.0 (12)	C504—C501—C506—C505	−4 (4)
N172—C171—N176—C175	−1.9 (12)	C509—C501—C506—C505	136 (5)
C144—C171—N176—C175	172.4 (7)	C502—C501—C506—C505	−93 (3)
N174—C175—N176—C171	2.1 (12)	C504—C501—C506—C507	90 (3)
C164—C175—N176—C171	−174.2 (7)	C509—C501—C506—C507	−130 (4)
C206—N201—C202—C203	−2.0 (17)	C502—C501—C506—C507	1 (3)
Zn4—N201—C202—C203	170.8 (8)	C505—C506—C507—C502	87 (3)
N201—C202—C203—C204	3.6 (17)	C501—C506—C507—C502	−1 (3)
C202—C203—C204—C205	−3.6 (17)	C505—C506—C507—C508	0 (3)
C202—C203—C204—C231	179.3 (9)	C501—C506—C507—C508	−88 (3)
C203—C204—C205—C206	2 (2)	C501—C502—C507—C506	1 (3)
C231—C204—C205—C206	179.5 (12)	C503—C502—C507—C506	−88 (3)
C202—N201—C206—C205	1 (2)	C501—C502—C507—C508	92 (3)
Zn4—N201—C206—C205	−172.5 (12)	C503—C502—C507—C508	2 (3)
C204—C205—C206—N201	−1 (2)	C504—C503—C508—C513	137 (4)
C216—N211—C212—C213	−2 (2)	C502—C503—C508—C513	−140 (4)
Zn5C—N211—C212—C213	−170.0 (13)	C504—C503—C508—C507	−81 (4)
Zn5B—N211—C212—C213	169.2 (14)	C502—C503—C508—C507	2 (3)
Zn5A—N211—C212—C213	159.6 (12)	C504—C503—C508—C505	5 (3)
N211—C212—C213—C214	2 (2)	C502—C503—C508—C505	88 (3)
C212—C213—C214—C215	−0.4 (17)	C506—C507—C508—C513	−149 (5)
C212—C213—C214—C235	−176.5 (11)	C502—C507—C508—C513	117 (5)
C213—C214—C215—C216	−0.6 (18)	C506—C507—C508—C503	91 (3)
C235—C214—C215—C216	175.5 (11)	C502—C507—C508—C503	−3 (3)
C212—N211—C216—C215	1 (2)	C506—C507—C508—C505	0 (2)
Zn5C—N211—C216—C215	170.7 (12)	C502—C507—C508—C505	−94 (3)
Zn5B—N211—C216—C215	−170.4 (14)	C506—C505—C508—C513	153 (4)
Zn5A—N211—C216—C215	−158.6 (12)	C504—C505—C508—C513	−116 (4)
C214—C215—C216—N211	0 (2)	C506—C505—C508—C503	−96 (3)
C226—N221—C222—C223	−0.2 (15)	C504—C505—C508—C503	−5 (3)
Zn6—N221—C222—C223	175.1 (7)	C506—C505—C508—C507	0 (2)
N221—C222—C223—C224	−1.0 (15)	C504—C505—C508—C507	91 (2)
C222—C223—C224—C225	1.0 (14)	C504—C501—C509—O511	72 (7)
C222—C223—C224—C233	−173.5 (9)	C502—C501—C509—O511	−165 (5)
C223—C224—C225—C226	0.1 (15)	C506—C501—C509—O511	−51 (8)
C233—C224—C225—C226	174.6 (9)	C504—C501—C509—O510	−100 (6)
C222—N221—C226—C225	1.3 (16)	C502—C501—C509—O510	23 (6)
Zn6—N221—C226—C225	−174.0 (8)	C506—C501—C509—O510	138 (4)
C224—C225—C226—N221	−1.3 (17)	O511—C509—O510—C512	4 (6)
C203—C204—C231—N236	4.7 (14)	C501—C509—O510—C512	177 (4)
C205—C204—C231—N236	−172.3 (11)	C503—C508—C513—O515	−120 (5)
C203—C204—C231—N232	−176.2 (9)	C507—C508—C513—O515	124 (5)
C205—C204—C231—N232	6.8 (15)	C505—C508—C513—O515	−15 (7)
N236—C231—N232—C233	−3.7 (13)	C503—C508—C513—O514	123 (4)
C204—C231—N232—C233	177.2 (8)	C507—C508—C513—O514	7 (7)
C231—N232—C233—N234	6.8 (14)	C505—C508—C513—O514	−132 (4)
C231—N232—C233—C224	−173.0 (7)	O515—C513—O514—C516	36 (6)
C223—C224—C233—N232	173.0 (9)	C508—C513—O514—C516	167 (4)
C225—C224—C233—N232	−1.4 (13)	C65A—C601—C602—C604^vii	137 (2)
C223—C224—C233—N234	−6.8 (13)	C604—C601—C602—C604^vii	−88.3 (17)
C225—C224—C233—N234	178.8 (9)	C603^vii—C601—C602—C604^vii	−1.3 (16)
N232—C233—N234—C235	−3.4 (14)	C65B—C601—C602—C604^vii	120 (7)
C224—C233—N234—C235	176.4 (8)	C65A—C601—C602—C603	−130 (2)
C233—N234—C235—N236	−3.4 (14)	C604—C601—C602—C603	3.9 (17)
C233—N234—C235—C214	176.1 (8)	C603^vii—C601—C602—C603	90.9 (16)
C215—C214—C235—N234	−160.9 (10)	C65B—C601—C602—C603	−148 (7)
C213—C214—C235—N234	15.0 (15)	C604^vii—C602—C603—C604	88 (3)
C215—C214—C235—N236	18.7 (15)	C601—C602—C603—C604	−4 (2)
C213—C214—C235—N236	−165.4 (10)	C604^vii—C602—C603—C601^vii	−7.1 (18)
N232—C231—N236—C235	−1.9 (13)	C601—C602—C603—C601^vii	−99.0 (16)
C204—C231—N236—C235	177.2 (8)	C602—C603—C604—C602^vii	−87.5 (17)
N234—C235—N236—C231	5.8 (14)	C601^vii—C603—C604—C602^vii	1.5 (18)
C214—C235—N236—C231	−173.7 (8)	C602—C603—C604—C601	4 (2)
C246—N241—C242—C243	−0.5 (18)	C601^vii—C603—C604—C601	93.4 (16)
Zn6—N241—C242—C243	179.8 (10)	C65A—C601—C604—C603	119 (3)
N241—C242—C243—C244	3 (2)	C602—C601—C604—C603	−4 (2)
C242—C243—C244—C245	−4.5 (18)	C603^vii—C601—C604—C603	−85 (2)
C242—C243—C244—C271	177.4 (11)	C65B—C601—C604—C603	163 (3)
C243—C244—C245—C246	3.6 (15)	C65A—C601—C604—C602^vii	−148 (3)
C271—C244—C245—C246	−178.3 (8)	C602—C601—C604—C602^vii	88.0 (18)
C244—C245—C246—N241	−1.1 (15)	C603^vii—C601—C604—C602^vii	6.9 (18)
C242—N241—C246—C245	−0.4 (16)	C65B—C601—C604—C602^vii	−105 (3)
Zn6—N241—C246—C245	179.3 (7)	C604—C601—C65A—O67A	−121 (4)
C256—N251—C252—C253	−1.8 (11)	C602—C601—C65A—O67A	−11 (4)
Zn1^iii—N251—C252—C253	168.4 (6)	C603^vii—C601—C65A—O67A	97 (4)
N251—C252—C253—C254	0.2 (12)	C604—C601—C65A—O66A	66 (3)
C252—C253—C254—C255	1.4 (11)	C602—C601—C65A—O66A	176 (2)
C252—C253—C254—C273	−178.6 (7)	C603^vii—C601—C65A—O66A	−77 (4)
C253—C254—C255—C256	−1.5 (11)	O67A—C65A—O66A—C68A	13 (5)
C273—C254—C255—C256	178.5 (7)	C601—C65A—O66A—C68A	−173 (3)
C252—N251—C256—C255	1.7 (11)	C604—C601—C65B—O67B	84 (9)
Zn1^iii—N251—C256—C255	−168.7 (6)	C602—C601—C65B—O67B	−127 (6)
C254—C255—C256—N251	−0.1 (12)	C603^vii—C601—C65B—O67B	−12 (10)
C266—N261—C262—C263	2 (3)	C604—C601—C65B—O66B	−121 (4)
Zn5C^iv—N261—C262—C263	−179.9 (17)	C602—C601—C65B—O66B	28 (10)
Zn5B^iv—N261—C262—C263	−179.4 (16)	C603^vii—C601—C65B—O66B	143 (4)
Zn5A^iv—N261—C262—C263	−172.4 (14)	O67B—C65B—O66B—C68B	−27 (10)
C266—N261—C262—Zn5C^iv	−177.9 (16)	C601—C65B—O66B—C68B	173 (5)
N261—C262—C263—C264	−1 (3)	C709—C701—C702—C707	132 (3)
C262—C263—C264—C265	0.6 (19)	C704—C701—C702—C707	−90 (2)
C262—C263—C264—C275	176.7 (12)	C706—C701—C702—C707	−2 (2)
C263—C264—C265—C266	−0.8 (15)	C709—C701—C702—C703	−140 (3)
C275—C264—C265—C266	−176.6 (8)	C704—C701—C702—C703	−2 (2)
C262—N261—C266—C265	−2.3 (19)	C706—C701—C702—C703	86 (2)
Zn5C^iv—N261—C266—C265	−179.0 (12)	C707—C702—C703—C704	94 (2)
Zn5B^iv—N261—C266—C265	179.4 (11)	C701—C702—C703—C704	2 (2)
Zn5A^iv—N261—C266—C265	173.1 (8)	C707—C702—C703—C708	−2 (2)
C264—C265—C266—N261	1.7 (14)	C701—C702—C703—C708	−95 (2)
C245—C244—C271—N276	5.1 (11)	C709—C701—C704—C705	−137 (3)
C243—C244—C271—N276	−176.8 (10)	C706—C701—C704—C705	0.2 (19)
C245—C244—C271—N272	−175.5 (8)	C702—C701—C704—C705	86.4 (19)
C243—C244—C271—N272	2.6 (12)	C709—C701—C704—C703	138 (3)
N276—C271—N272—C273	0.4 (11)	C706—C701—C704—C703	−85 (2)
C244—C271—N272—C273	−178.9 (6)	C702—C701—C704—C703	2 (2)
C271—N272—C273—N274	−1.0 (10)	C702—C703—C704—C705	−94.0 (19)
C271—N272—C273—C254	175.8 (7)	C708—C703—C704—C705	1 (2)
C253—C254—C273—N272	−173.6 (7)	C702—C703—C704—C701	−2 (2)
C255—C254—C273—N272	6.4 (10)	C708—C703—C704—C701	93 (2)
C253—C254—C273—N274	3.5 (10)	C701—C704—C705—C706	0 (2)
C255—C254—C273—N274	−176.4 (7)	C703—C704—C705—C706	91.5 (19)
N272—C273—N274—C275	2.0 (10)	C701—C704—C705—C708	−93 (2)
C254—C273—N274—C275	−174.8 (6)	C703—C704—C705—C708	−1 (2)
C273—N274—C275—N276	−2.6 (11)	C704—C705—C706—C701	0.2 (19)
C273—N274—C275—C264	175.7 (7)	C708—C705—C706—C701	101 (2)
C265—C264—C275—N276	−161.3 (8)	C704—C705—C706—C707	−91 (2)
C263—C264—C275—N276	22.7 (12)	C708—C705—C706—C707	10 (2)
C265—C264—C275—N274	20.2 (12)	C709—C701—C706—C705	138 (3)
C263—C264—C275—N274	−155.7 (10)	C704—C701—C706—C705	−0.2 (19)
N272—C271—N276—C275	−0.9 (11)	C702—C701—C706—C705	−87.5 (19)
C244—C271—N276—C275	178.4 (7)	C709—C701—C706—C707	−132 (3)
N274—C275—N276—C271	2.1 (11)	C704—C701—C706—C707	89.4 (19)
C264—C275—N276—C271	−176.2 (7)	C702—C701—C706—C707	2 (2)
C309—C301—C302—C307	−133 (3)	C703—C702—C707—C708	2 (2)
C306—C301—C302—C307	1.1 (15)	C701—C702—C707—C708	93 (2)
C304—C301—C302—C307	90.3 (13)	C703—C702—C707—C706	−89 (2)
C309—C301—C302—C303	135 (3)	C701—C702—C707—C706	2 (2)
C306—C301—C302—C303	−91.8 (13)	C705—C706—C707—C702	88 (2)
C304—C301—C302—C303	−2.5 (11)	C701—C706—C707—C702	−2 (2)
C307—C302—C303—C308	−1.3 (15)	C705—C706—C707—C708	−10 (2)
C301—C302—C303—C308	89.4 (14)	C701—C706—C707—C708	−100.0 (19)
C307—C302—C303—C304	−88.1 (13)	C702—C707—C708—C713	132 (4)
C301—C302—C303—C304	2.6 (12)	C706—C707—C708—C713	−139 (4)
C308—C303—C304—C305	−0.1 (15)	C702—C707—C708—C705	−81 (2)
C302—C303—C304—C305	86.4 (13)	C706—C707—C708—C705	9 (2)
C308—C303—C304—C301	−89.0 (13)	C702—C707—C708—C703	−2 (2)
C302—C303—C304—C301	−2.5 (11)	C706—C707—C708—C703	88 (2)
C309—C301—C304—C305	126 (2)	C704—C705—C708—C713	−129 (4)
C306—C301—C304—C305	0.5 (19)	C706—C705—C708—C713	141 (4)
C302—C301—C304—C305	−90.6 (14)	C704—C705—C708—C707	81 (2)
C309—C301—C304—C303	−141.0 (18)	C706—C705—C708—C707	−10 (2)
C306—C301—C304—C303	93.6 (15)	C704—C705—C708—C703	1 (2)
C302—C301—C304—C303	2.6 (12)	C706—C705—C708—C703	−89 (2)
C303—C304—C305—C306	−90.7 (18)	C702—C703—C708—C713	−138 (4)
C301—C304—C305—C306	−0.5 (18)	C704—C703—C708—C713	131 (3)
C303—C304—C305—C308	0.1 (15)	C702—C703—C708—C707	2 (2)
C301—C304—C305—C308	90.4 (15)	C704—C703—C708—C707	−89 (2)
C309—C301—C306—C305	−128 (3)	C702—C703—C708—C705	89.2 (19)
C302—C301—C306—C305	89.9 (18)	C704—C703—C708—C705	−1.1 (19)
C304—C301—C306—C305	−0.5 (19)	C704—C701—C709—O711	−130 (4)
C309—C301—C306—C307	141 (3)	C706—C701—C709—O711	108 (5)
C302—C301—C306—C307	−1.0 (14)	C702—C701—C709—O711	−9 (6)
C304—C301—C306—C307	−91.3 (16)	C704—C701—C709—O710	41 (4)
C304—C305—C306—C301	0.5 (19)	C706—C701—C709—O710	−81 (4)
C308—C305—C306—C301	−86.5 (16)	C702—C701—C709—O710	162 (2)
C304—C305—C306—C307	90.4 (14)	O711—C709—O710—C712	−14 (5)
C308—C305—C306—C307	3.4 (12)	C701—C709—O710—C712	174 (3)
C301—C302—C307—C308	−88.1 (15)	C707—C708—C713—O715	77 (5)
C303—C302—C307—C308	1.2 (15)	C705—C708—C713—O715	−59 (7)
C301—C302—C307—C306	−1.0 (14)	C703—C708—C713—O715	−167 (3)
C303—C302—C307—C306	88.4 (14)	C707—C708—C713—O714	−72 (5)
C301—C306—C307—C302	1.0 (14)	C705—C708—C713—O714	152 (3)
C305—C306—C307—C302	−90.3 (13)	C703—C708—C713—O714	44 (5)
C301—C306—C307—C308	88.0 (13)	C708—C713—O714—C716	160 (4)
C305—C306—C307—C308	−3.3 (12)	O715—C713—O714—C716	3 (5)
C304—C303—C308—C313	−131 (2)	C95A—C90A—C91A—C92A	84 (4)
C302—C303—C308—C313	139 (2)	C90A—C91A—C92A—C93A	−17 (5)
C304—C303—C308—C305	0.1 (15)	C91A—C92A—C93A—C94A	−58 (5)
C302—C303—C308—C305	−90.0 (15)	C92A—C93A—C94A—C95A	80 (5)
C304—C303—C308—C307	91.3 (17)	C93A—C94A—C95A—C90A	−14 (5)
C302—C303—C308—C307	1.2 (15)	C91A—C90A—C95A—C94A	−62 (5)
C304—C305—C308—C313	135 (2)	C95B—C90B—C91B—C92B	−61 (4)
C306—C305—C308—C313	−134 (2)	C90B—C91B—C92B—C93B	55 (5)
C304—C305—C308—C303	−0.1 (15)	C91B—C92B—C93B—C94B	−54 (4)
C306—C305—C308—C303	90.3 (14)	C92B—C93B—C94B—C95B	63 (3)
C304—C305—C308—C307	−93.9 (13)	C91B—C90B—C95B—C94B	68 (3)
C306—C305—C308—C307	−3.5 (12)	C93B—C94B—C95B—C90B	−73 (3)
C302—C307—C308—C313	−140 (2)	C95E—C90E—C91E—C92E	−18 (7)
C306—C307—C308—C313	131 (2)	C90E—C91E—C92E—C93E	73 (5)
C302—C307—C308—C303	−1.3 (16)	C91E—C92E—C93E—C94E	−45 (6)
C306—C307—C308—C303	−89.8 (13)	C92E—C93E—C94E—C95E	−26 (6)
C302—C307—C308—C305	91.8 (13)	C93E—C94E—C95E—C90E	82 (4)
C306—C307—C308—C305	3.3 (12)	C91E—C90E—C95E—C94E	−53 (7)
C306—C301—C309—O311	76 (4)	C95D—C90D—C91D—C92D	9 (7)
C302—C301—C309—O311	−160 (3)	C90D—C91D—C92D—C93D	64 (6)
C304—C301—C309—O311	−34 (4)	C91D—C92D—C93D—C94D	−92 (4)
C306—C301—C309—O310	−107 (2)	C92D—C93D—C94D—C95D	28 (7)
C302—C301—C309—O310	17 (4)	C93D—C94D—C95D—C90D	46 (6)
C304—C301—C309—O310	143.3 (19)	C91D—C90D—C95D—C94D	−72 (5)
O311—C309—O310—C312	−3 (3)	C95C—C90C—C91C—C92C	58 (7)
C301—C309—O310—C312	179.5 (18)	C90C—C91C—C92C—C93C	−64 (6)
C303—C308—C313—O315	146 (3)	C91C—C92C—C93C—C94C	59 (7)
C305—C308—C313—O315	27 (4)	C92C—C93C—C94C—C95C	−49 (8)
C307—C308—C313—O315	−88 (3)	C93C—C94C—C95C—C90C	49 (9)
C303—C308—C313—O314	−33 (3)	C91C—C90C—C95C—C94C	−53 (8)
C305—C308—C313—O314	−152.1 (18)

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

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
C106—H106···I31B^viii	0.95	2.97	3.563 (16)	122
C112—H112···I22A	0.95	3.19	3.807 (10)	124
C113—H113···I32A^viii	0.95	3.25	3.968 (8)	134
C113—H113···I32B^viii	0.95	3.19	3.824 (10)	126
C116—H116···I42A^ix	0.95	3.05	3.749 (9)	131
C116—H116···I42B^ix	0.95	3.18	3.866 (12)	131
C122—H122···I31A	0.95	2.95	3.671 (10)	134
C122—H122···I31B	0.95	3.01	3.658 (11)	126
C142—H142···I21A	0.95	3.28	3.892 (9)	124
C142—H142···I21B	0.95	3.21	3.816 (9)	123
C152—H152···I41B	0.95	3.16	3.781 (14)	125
C153—H153···O515	0.95	2.48	3.18 (3)	131
C156—H156···I42A	0.95	3.07	3.748 (9)	130
C156—H156···I42B	0.95	3.02	3.668 (12)	127
C166—H166···I32A^ii	0.95	3.08	3.713 (10)	126
C166—H166···I32B^ii	0.95	3.11	3.807 (13)	132
C202—H202···I61A^x	0.95	3.31	3.892 (10)	122
C202—H202···I61B^x	0.95	3.11	3.723 (13)	124
C212—H212···I11A^xi	0.95	3.18	4.012 (14)	147
C212—H212···I11B^xi	0.95	2.95	3.781 (14)	147
C215—H215···I62A^x	0.95	3.19	3.942 (11)	138
C215—H215···I62B^x	0.95	3.13	3.828 (12)	132
C216—H216···I51A	0.95	3.22	3.786 (11)	120
C216—H216···I51B	0.95	3.11	3.702 (10)	122
C216—H216···I62B^x	0.95	3.25	3.890 (16)	127
C216—H216···I51C	0.95	3.32	3.856 (11)	118
C222—H222···I62A	0.95	3.29	3.843 (11)	119
C222—H222···I62B	0.95	3.28	3.894 (12)	124
C223—H223···O67A^vii	0.95	2.19	2.987 (16)	141
C226—H226···I61A	0.95	3.03	3.693 (10)	128
C226—H226···I61B	0.95	3.12	3.698 (10)	121
C242—H242···I62A	0.95	3.08	3.649 (14)	120
C242—H242···I62B	0.95	3.22	3.799 (16)	121
C243—H243···O410^viii	0.95	2.64	3.53 (4)	157
C246—H246···O511	0.95	2.60	3.32 (3)	132
C252—H252···I12A^iii	0.95	3.09	3.753 (10)	128
C252—H252···I12B^iii	0.95	3.21	3.823 (10)	124
C256—H256···I11A^iii	0.95	3.13	3.705 (11)	121
C256—H256···I11B^iii	0.95	3.19	3.846 (11)	128
C256—H256···O67B^viii	0.95	2.35	3.18 (3)	145
C262—H262···I51B^iv	0.95	3.25	3.814 (18)	120
C262—H262···I51C^iv	0.95	2.92	3.671 (15)	137
C265—H265···O715^xii	0.95	2.55	3.38 (3)	146
C266—H266···I52A^iv	0.95	3.21	3.917 (13)	132
C266—H266···I52B^iv	0.95	3.30	3.906 (13)	123
C416—H41D···I51B^iv	0.98	3.18	4.04 (4)	148
C68A—H61A···I51A^xiii	0.98	2.53	3.44 (3)	153
C68A—H61C···I52A	0.98	3.24	3.86 (3)	123

Symmetry codes: (ii) x, y−1, z; (iii) x, y−1, z−1; (iv) x+1, y+1, z; (vii) −x, −y, −z; (viii) x+1, y, z; (ix) −x, −y+1, −z+1; (x) x−1, y, z; (xi) −x+1, −y+1, −z+1; (xii) −x+1, −y+1, −z; (xiii) −x−1, −y, −z.

(cubane_twin_2)

Crystal data

C123H112.85I11.99N24O12.39Zn5.99	Z = 2
Mr = 4038.80	F(000) = 3866
Triclinic, P1	Dx = 1.824 Mg m^−3
a = 14.8303 (5) Å	Cu Kα radiation, λ = 1.54184 Å
b = 17.9130 (8) Å	Cell parameters from 12020 reflections
c = 29.8943 (8) Å	θ = 4.1–72.8°
α = 96.803 (3)°	µ = 21.33 mm^−1
β = 93.488 (3)°	T = 100 K
γ = 110.229 (4)°	Block, yellow
V = 7355.0 (5) Å^3	0.25 × 0.10 × 0.08 mm

Data collection

SuperNova, Dual, Cu at zero, AtlasS2 diffractometer	25293 independent reflections
Radiation source: micro-focus sealed X-ray tube, SuperNova (Cu) X-ray Source	13383 reflections with I > 2σ(I)
Mirror monochromator	Rint = 0.065
Detector resolution: 5.2332 pixels mm^-1	θmax = 74.3°, θmin = 3.2°
ω scans	h = −17→18
Absorption correction: gaussian CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015) 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 = −21→22
Tmin = 0.065, Tmax = 0.316	l = −37→35
48924 measured reflections

Refinement

Refinement on F^2	Primary atom site location: iterative
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.055	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.138	H-atom parameters constrained
S = 0.87	w = 1/[σ^2(Fo^2) + (0.0663P)^2] where P = (Fo^2 + 2Fc^2)/3
25293 reflections	(Δ/σ)max = 0.002
2148 parameters	Δρmax = 0.85 e Å^−3
1062 restraints	Δρmin = −0.87 e Å^−3

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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
Zn1	1.05302 (7)	1.34626 (8)	0.90654 (4)	0.0573 (3)
Zn2	0.72095 (8)	0.75335 (7)	0.56224 (5)	0.0687 (4)
Zn4	−0.21749 (8)	0.34862 (7)	0.39954 (4)	0.0541 (3)
Zn6	0.46020 (9)	0.17386 (10)	0.21617 (5)	0.0739 (4)
N101	0.9438 (4)	1.2681 (4)	0.8587 (2)	0.0542 (18)
C102	0.8705 (6)	1.2912 (6)	0.8452 (3)	0.064 (3)
H102	0.8707	1.3424	0.8580	0.076*
C103	0.7957 (7)	1.2433 (6)	0.8138 (4)	0.070 (3)
H103	0.7438	1.2604	0.8058	0.084*
C104	0.7964 (5)	1.1694 (5)	0.7937 (3)	0.052 (2)
C105	0.8716 (6)	1.1461 (6)	0.8072 (3)	0.060 (2)
H105	0.8745	1.0961	0.7943	0.072*
C106	0.9435 (6)	1.1974 (6)	0.8403 (3)	0.063 (3)
H106	0.9947	1.1806	0.8501	0.076*
N111	0.6959 (5)	0.8336 (4)	0.6109 (3)	0.058 (2)
C112	0.7572 (6)	0.8683 (5)	0.6487 (3)	0.062 (3)
H112	0.8107	0.8519	0.6547	0.075*
C113	0.7443 (6)	0.9274 (5)	0.6791 (3)	0.058 (2)
H113	0.7898	0.9522	0.7051	0.069*
C114	0.6664 (5)	0.9499 (5)	0.6719 (3)	0.050 (2)
C115	0.6034 (6)	0.9136 (5)	0.6330 (3)	0.061 (3)
H115	0.5492	0.9288	0.6266	0.073*
C116	0.6192 (6)	0.8557 (6)	0.6036 (4)	0.072 (3)
H116	0.5746	0.8306	0.5773	0.086*
N121	0.2958 (5)	1.1236 (5)	0.7384 (3)	0.0586 (19)
C122	0.3734 (7)	1.1654 (7)	0.7669 (4)	0.091 (4)
H122	0.3692	1.2043	0.7904	0.110*
C123	0.4609 (7)	1.1542 (7)	0.7634 (4)	0.092 (4)
H123	0.5149	1.1842	0.7850	0.110*
C124	0.4701 (5)	1.1012 (5)	0.7297 (3)	0.049 (2)
C125	0.3911 (6)	1.0571 (6)	0.7004 (3)	0.069 (3)
H125	0.3937	1.0182	0.6765	0.083*
C126	0.3035 (6)	1.0716 (7)	0.7070 (4)	0.076 (3)
H126	0.2475	1.0408	0.6868	0.091*
C131	0.7163 (5)	1.1186 (5)	0.7592 (3)	0.0439 (18)
N132	0.7255 (4)	1.0548 (4)	0.7356 (2)	0.0511 (18)
C133	0.6526 (5)	1.0143 (5)	0.7030 (3)	0.0448 (19)
N134	0.5697 (4)	1.0286 (4)	0.6980 (2)	0.0476 (16)
C135	0.5640 (5)	1.0879 (5)	0.7271 (3)	0.049 (2)
N136	0.6369 (4)	1.1380 (4)	0.7573 (2)	0.0528 (18)
N141	0.5882 (5)	0.6598 (4)	0.5539 (3)	0.057 (2)
C142	0.5296 (6)	0.6337 (5)	0.5157 (3)	0.057 (2)
H142	0.5479	0.6590	0.4897	0.068*
C143	0.4412 (6)	0.5694 (5)	0.5126 (3)	0.057 (2)
H143	0.3994	0.5519	0.4850	0.068*
C144	0.4159 (5)	0.5322 (5)	0.5498 (3)	0.048 (2)
C145	0.4743 (7)	0.5603 (6)	0.5904 (4)	0.067 (3)
H145	0.4570	0.5367	0.6169	0.081*
C146	0.5609 (7)	0.6257 (6)	0.5905 (4)	0.078 (3)
H146	0.6020	0.6466	0.6181	0.093*
N151	−0.0938 (5)	0.3811 (4)	0.4450 (3)	0.0531 (18)
C152	−0.0104 (6)	0.4402 (5)	0.4409 (3)	0.0492 (19)
H152	−0.0098	0.4755	0.4195	0.059*
C153	0.0744 (6)	0.4508 (5)	0.4671 (3)	0.049 (2)
H153	0.1322	0.4936	0.4641	0.059*
C154	0.0743 (5)	0.3992 (5)	0.4973 (3)	0.0463 (19)
C155	−0.0114 (7)	0.3404 (6)	0.5026 (4)	0.069 (3)
H155	−0.0138	0.3051	0.5242	0.083*
C156	−0.0944 (7)	0.3334 (6)	0.4757 (4)	0.076 (3)
H156	−0.1538	0.2930	0.4795	0.091*
N161	0.1954 (5)	0.2185 (5)	0.6865 (3)	0.0563 (19)
C162	0.2725 (7)	0.2852 (6)	0.6891 (4)	0.068 (3)
H162	0.3173	0.3010	0.7156	0.082*
C163	0.2905 (7)	0.3326 (7)	0.6550 (4)	0.069 (3)
H163	0.3475	0.3790	0.6571	0.083*
C164	0.2207 (6)	0.3090 (5)	0.6170 (3)	0.052 (2)
C165	0.1436 (7)	0.2398 (6)	0.6145 (3)	0.063 (3)
H165	0.0974	0.2219	0.5885	0.075*
C166	0.1322 (7)	0.1957 (7)	0.6494 (3)	0.065 (3)
H166	0.0777	0.1473	0.6472	0.078*
C171	0.3221 (6)	0.4646 (5)	0.5486 (3)	0.0477 (19)
N172	0.2478 (5)	0.4624 (4)	0.5204 (2)	0.0481 (16)
C173	0.1640 (6)	0.4040 (5)	0.5255 (3)	0.0475 (19)
N174	0.1529 (5)	0.3532 (4)	0.5547 (2)	0.0501 (17)
C175	0.2323 (6)	0.3612 (5)	0.5806 (3)	0.053 (2)
N176	0.3201 (5)	0.4158 (4)	0.5786 (3)	0.0507 (17)
N201	−0.1815 (5)	0.2717 (4)	0.3528 (3)	0.060 (2)
C202	−0.2474 (6)	0.2073 (6)	0.3288 (4)	0.072 (3)
H202	−0.3119	0.1909	0.3364	0.087*
C203	−0.2249 (6)	0.1620 (6)	0.2922 (3)	0.067 (3)
H203	−0.2742	0.1171	0.2746	0.081*
C204	−0.1314 (6)	0.1835 (5)	0.2822 (3)	0.052 (2)
C205	−0.0641 (6)	0.2502 (7)	0.3083 (4)	0.095 (4)
H205	0.0016	0.2665	0.3024	0.114*
C206	−0.0901 (7)	0.2936 (7)	0.3427 (4)	0.096 (4)
H206	−0.0424	0.3402	0.3597	0.115*
N211	−0.3552 (6)	−0.1239 (5)	0.0841 (4)	0.089 (3)
C212	−0.2639 (8)	−0.1236 (6)	0.0873 (4)	0.089 (4)
H212	−0.2483	−0.1601	0.0663	0.106*
C213	−0.1923 (7)	−0.0723 (6)	0.1199 (4)	0.074 (3)
H213	−0.1288	−0.0740	0.1215	0.089*
C214	−0.2147 (6)	−0.0179 (6)	0.1504 (3)	0.062 (2)
C215	−0.3087 (7)	−0.0187 (6)	0.1479 (4)	0.078 (3)
H215	−0.3262	0.0170	0.1687	0.094*
C216	−0.3762 (7)	−0.0722 (7)	0.1146 (5)	0.092 (4)
H216	−0.4406	−0.0727	0.1130	0.111*
N221	0.3143 (5)	0.1583 (5)	0.2094 (3)	0.0596 (19)
C222	0.2502 (6)	0.0995 (6)	0.1800 (3)	0.065 (3)
H222	0.2727	0.0658	0.1602	0.079*
C223	0.1533 (6)	0.0856 (6)	0.1773 (3)	0.060 (2)
H223	0.1098	0.0438	0.1554	0.072*
C224	0.1195 (5)	0.1325 (5)	0.2062 (3)	0.050 (2)
C225	0.1858 (6)	0.1955 (6)	0.2371 (3)	0.060 (2)
H225	0.1652	0.2299	0.2573	0.073*
C226	0.2830 (6)	0.2055 (6)	0.2369 (3)	0.069 (3)
H226	0.3291	0.2481	0.2574	0.082*
C231	−0.1036 (5)	0.1368 (5)	0.2450 (3)	0.051 (2)
N232	−0.0095 (4)	0.1595 (5)	0.2411 (2)	0.0533 (18)
C233	0.0123 (5)	0.1145 (5)	0.2084 (3)	0.0456 (18)
N234	−0.0483 (5)	0.0557 (4)	0.1777 (2)	0.0522 (17)
C235	−0.1403 (6)	0.0432 (6)	0.1848 (3)	0.055 (2)
N236	−0.1728 (5)	0.0780 (5)	0.2185 (3)	0.0575 (19)
N241	0.5134 (5)	0.2439 (6)	0.1674 (3)	0.068 (2)
C242	0.5846 (9)	0.2327 (9)	0.1453 (5)	0.098 (5)
H242	0.6088	0.1924	0.1525	0.117*
C243	0.6236 (9)	0.2776 (8)	0.1126 (5)	0.090 (4)
H243	0.6718	0.2669	0.0962	0.109*
C244	0.5915 (6)	0.3392 (5)	0.1037 (3)	0.055 (2)
C245	0.5193 (7)	0.3505 (6)	0.1264 (3)	0.064 (3)
H245	0.4951	0.3913	0.1203	0.076*
C246	0.4819 (8)	0.3021 (7)	0.1581 (4)	0.074 (3)
H246	0.4318	0.3105	0.1740	0.089*
N251	0.9630 (4)	0.3822 (5)	−0.0516 (2)	0.0521 (18)
C252	0.9387 (6)	0.4463 (5)	−0.0556 (3)	0.052 (2)
H252	0.9730	0.4832	−0.0745	0.062*
C253	0.8674 (6)	0.4618 (6)	−0.0341 (3)	0.051 (2)
H253	0.8520	0.5078	−0.0385	0.062*
C254	0.8180 (5)	0.4104 (5)	−0.0061 (3)	0.047 (2)
C255	0.8444 (6)	0.3441 (6)	0.0000 (3)	0.052 (2)
H255	0.8139	0.3080	0.0200	0.062*
C256	0.9161 (6)	0.3331 (6)	−0.0240 (3)	0.054 (2)
H256	0.9331	0.2875	−0.0205	0.064*
N261	0.5765 (8)	0.7057 (6)	0.0261 (6)	0.108 (5)
C262	0.5618 (12)	0.6684 (9)	0.0617 (8)	0.156 (10)
H262	0.5350	0.6891	0.0862	0.187*
C263	0.5838 (12)	0.5999 (8)	0.0649 (6)	0.128 (6)
H263	0.5755	0.5755	0.0916	0.154*
C264	0.6177 (6)	0.5686 (6)	0.0288 (4)	0.062 (3)
C265	0.6342 (7)	0.6077 (6)	−0.0069 (4)	0.068 (3)
H265	0.6613	0.5885	−0.0318	0.082*
C266	0.6115 (8)	0.6762 (6)	−0.0075 (5)	0.086 (4)
H266	0.6220	0.7027	−0.0334	0.104*
C271	0.6341 (5)	0.3905 (5)	0.0698 (3)	0.046 (2)
N272	0.7012 (4)	0.3736 (4)	0.0473 (2)	0.0507 (17)
C273	0.7375 (5)	0.4229 (5)	0.0175 (3)	0.048 (2)
N274	0.7130 (4)	0.4859 (4)	0.0094 (2)	0.0480 (16)
C275	0.6454 (6)	0.4969 (5)	0.0346 (3)	0.054 (2)
N276	0.6037 (4)	0.4515 (4)	0.0650 (2)	0.0499 (18)
I11A	1.1250 (3)	1.2753 (5)	0.9488 (2)	0.0476 (11)	0.42 (3)
I12A	1.1380 (6)	1.4733 (5)	0.8666 (3)	0.0521 (12)	0.42 (3)
I21A	0.7407 (2)	0.8189 (3)	0.49047 (12)	0.0609 (19)	0.40 (2)
I22A	0.8381 (3)	0.6988 (3)	0.60069 (13)	0.0678 (18)	0.40 (2)
Zn3A	0.1770 (4)	1.1598 (3)	0.74301 (18)	0.0457 (9)	0.678 (15)
I31A	0.21227 (18)	1.26611 (17)	0.81200 (9)	0.0741 (8)	0.678 (15)
I32A	0.02142 (16)	1.04238 (15)	0.72207 (7)	0.0577 (7)	0.678 (15)
I41A	−0.2117 (2)	0.46434 (15)	0.35861 (8)	0.0570 (7)	0.77 (2)
I42A	−0.3591 (2)	0.2609 (3)	0.43751 (8)	0.0563 (6)	0.77 (2)
Zn5A	−0.4355 (13)	−0.1798 (11)	0.0191 (10)	0.087 (5)	0.352 (11)
I51A	−0.6041 (3)	−0.1982 (5)	0.0370 (4)	0.116 (3)	0.352 (11)
I52A	−0.3493 (7)	−0.1153 (2)	−0.0479 (2)	0.0948 (17)	0.352 (11)
I61A	0.5298 (3)	0.2650 (3)	0.29434 (14)	0.0890 (10)	0.58 (2)
I62A	0.4780 (5)	0.0444 (4)	0.1911 (2)	0.0863 (11)	0.58 (2)
I11B	1.1234 (3)	1.2543 (7)	0.9520 (2)	0.0671 (13)	0.58 (3)
I12B	1.1408 (5)	1.4589 (7)	0.8695 (2)	0.0832 (14)	0.58 (3)
I21B	0.7424 (3)	0.8121 (3)	0.49052 (16)	0.150 (3)	0.60 (2)
I22B	0.8405 (3)	0.7029 (3)	0.60215 (15)	0.154 (4)	0.60 (2)
Zn3B	0.1687 (10)	1.1421 (12)	0.7342 (6)	0.100 (5)	0.322 (15)
I31B	0.1836 (14)	1.2300 (16)	0.8104 (3)	0.145 (4)	0.322 (15)
I32B	0.0193 (3)	1.0130 (12)	0.7089 (7)	0.127 (4)	0.322 (15)
I41B	−0.1920 (17)	0.4687 (9)	0.3549 (5)	0.114 (4)	0.23 (2)
I42B	−0.3511 (9)	0.2753 (12)	0.4365 (4)	0.079 (3)	0.23 (2)
Zn5B	−0.4581 (18)	−0.1882 (12)	0.029 (1)	0.098 (12)	0.363 (17)
I51B	−0.6163 (2)	−0.2212 (3)	0.0669 (4)	0.103 (5)	0.363 (17)
I52B	−0.4109 (9)	−0.1232 (3)	−0.03869 (18)	0.100 (5)	0.363 (17)
I61B	0.5289 (4)	0.2419 (11)	0.2908 (3)	0.117 (2)	0.42 (2)
I62B	0.4739 (6)	0.0305 (8)	0.1838 (4)	0.106 (2)	0.42 (2)
Zn5C	−0.4726 (17)	−0.2048 (13)	0.0482 (7)	0.085 (5)	0.280 (9)
I51C	−0.6220 (3)	−0.2488 (5)	0.0967 (4)	0.095 (2)	0.280 (9)
I52C	−0.4731 (9)	−0.1412 (5)	−0.0211 (3)	0.111 (3)	0.280 (9)
C301	−0.0311 (13)	0.5516 (14)	0.2780 (7)	0.137 (5)
C302	−0.0722 (11)	0.6211 (11)	0.2959 (7)	0.132 (5)
H302	−0.1424	0.6135	0.2947	0.159*
C303	0.0009 (11)	0.6450 (11)	0.3423 (7)	0.127 (5)
H303	−0.0159	0.6554	0.3738	0.153*
C304	0.0465 (12)	0.5818 (12)	0.3246 (7)	0.137 (6)
H304	0.0630	0.5448	0.3435	0.165*
C305	0.1209 (13)	0.6427 (15)	0.2984 (7)	0.160 (7)
H305	0.1913	0.6513	0.2988	0.192*
C306	0.0456 (14)	0.6155 (15)	0.2549 (7)	0.170 (7)
H306	0.0621	0.6052	0.2233	0.204*
C307	0.0034 (11)	0.6848 (13)	0.2723 (7)	0.151 (6)
H307	−0.0099	0.7237	0.2539	0.181*
C308	0.0778 (12)	0.7070 (14)	0.3174 (7)	0.147 (6)
C309	−0.071 (2)	0.469 (2)	0.2576 (8)	0.195 (11)
O310	−0.1654 (10)	0.4541 (11)	0.2406 (4)	0.173 (6)
O311	−0.047 (2)	0.4158 (14)	0.2523 (10)	0.287 (13)
C312	−0.2105 (18)	0.3616 (18)	0.2165 (9)	0.283 (19)
H31A	−0.2776	0.3493	0.2041	0.425*
H31B	−0.1725	0.3532	0.1919	0.425*
H31C	−0.2087	0.3261	0.2388	0.425*
C313	0.1417 (14)	0.7893 (18)	0.3381 (10)	0.181 (9)
O314	0.0962 (9)	0.8228 (10)	0.3689 (6)	0.182 (7)
O315	0.2194 (8)	0.8268 (12)	0.3284 (6)	0.244 (10)
C316	0.1504 (15)	0.9064 (13)	0.3908 (9)	0.232 (14)
H31D	0.1111	0.9238	0.4119	0.348*
H31E	0.2107	0.9089	0.4074	0.348*
H31F	0.1653	0.9419	0.3676	0.348*
C401	−0.065 (3)	0.2615 (18)	0.1161 (10)	0.107 (11)	0.404 (7)
C402	0.010 (3)	0.297 (2)	0.1633 (10)	0.125 (12)	0.404 (7)
H402	−0.0064	0.2832	0.1941	0.151*	0.404 (7)
C403	0.045 (3)	0.3855 (19)	0.1500 (9)	0.128 (12)	0.404 (7)
H403	0.0459	0.4328	0.1717	0.153*	0.404 (7)
C404	−0.035 (2)	0.3500 (16)	0.1050 (10)	0.108 (11)	0.404 (7)
H404	−0.0795	0.3760	0.0937	0.129*	0.404 (7)
C405	0.060 (3)	0.3443 (19)	0.0813 (9)	0.115 (12)	0.404 (7)
H405	0.0728	0.3601	0.0507	0.138*	0.404 (7)
C406	0.027 (3)	0.2573 (17)	0.0882 (12)	0.114 (10)	0.404 (7)
H406	0.0248	0.2114	0.0651	0.136*	0.404 (7)
C407	0.105 (3)	0.293 (2)	0.1401 (12)	0.121 (11)	0.404 (7)
H407	0.1475	0.2647	0.1517	0.145*	0.404 (7)
C408	0.146 (3)	0.384 (2)	0.1264 (10)	0.105 (10)	0.404 (7)
C409	−0.163 (3)	0.200 (2)	0.1142 (12)	0.121 (12)	0.404 (7)
O410	−0.202 (2)	0.1970 (17)	0.0716 (10)	0.136 (11)	0.404 (7)
O411	−0.188 (2)	0.161 (2)	0.1378 (11)	0.20 (2)	0.404 (7)
C412	−0.295 (2)	0.1252 (19)	0.0609 (11)	0.097 (10)	0.404 (7)
H41A	−0.3232	0.1228	0.0300	0.145*	0.404 (7)
H41B	−0.2815	0.0759	0.0633	0.145*	0.404 (7)
H41C	−0.3405	0.1303	0.0824	0.145*	0.404 (7)
C413	0.238 (3)	0.426 (2)	0.1235 (15)	0.105 (12)	0.404 (7)
O414	0.2466 (17)	0.5038 (17)	0.1193 (9)	0.138 (11)	0.404 (7)
O415	0.309 (2)	0.402 (2)	0.1291 (13)	0.185 (16)	0.404 (7)
C416	0.347 (2)	0.563 (3)	0.1183 (13)	0.156 (19)	0.404 (7)
H41D	0.3444	0.6157	0.1153	0.234*	0.404 (7)
H41E	0.3867	0.5662	0.1465	0.234*	0.404 (7)
H41F	0.3758	0.5443	0.0925	0.234*	0.404 (7)
C501	0.394 (3)	0.518 (3)	0.2903 (17)	0.180 (10)	0.596 (7)
C502	0.438 (2)	0.599 (2)	0.3215 (12)	0.153 (10)	0.596 (7)
H502	0.5065	0.6371	0.3247	0.183*	0.596 (7)
C503	0.379 (3)	0.547 (2)	0.3615 (13)	0.179 (11)	0.596 (7)
H503	0.4093	0.5499	0.3927	0.215*	0.596 (7)
C504	0.348 (3)	0.472 (2)	0.3241 (14)	0.177 (10)	0.596 (7)
H504	0.3490	0.4176	0.3286	0.213*	0.596 (7)
C505	0.255 (3)	0.490 (3)	0.3085 (15)	0.181 (11)	0.596 (7)
H505	0.1868	0.4503	0.3039	0.218*	0.596 (7)
C506	0.304 (2)	0.540 (2)	0.2743 (13)	0.150 (10)	0.596 (7)
H506	0.2779	0.5376	0.2423	0.180*	0.596 (7)
C507	0.348 (2)	0.616 (2)	0.3096 (13)	0.153 (9)	0.596 (7)
H507	0.3494	0.6704	0.3040	0.183*	0.596 (7)
C508	0.301 (3)	0.574 (3)	0.3515 (14)	0.164 (10)	0.596 (7)
C509	0.436 (3)	0.477 (2)	0.2671 (16)	0.226 (12)	0.596 (7)
O510	0.5498 (15)	0.5236 (13)	0.2633 (9)	0.193 (10)	0.596 (7)
O511	0.4162 (16)	0.4338 (15)	0.2221 (10)	0.225 (12)	0.596 (7)
C512	0.615 (2)	0.498 (2)	0.2371 (14)	0.218 (18)	0.596 (7)
H51A	0.6791	0.5400	0.2422	0.327*	0.596 (7)
H51B	0.6185	0.4483	0.2463	0.327*	0.596 (7)
H51C	0.5908	0.4881	0.2048	0.327*	0.596 (7)
C513	0.284 (4)	0.588 (3)	0.3982 (18)	0.240 (16)	0.596 (7)
O514	0.2790 (19)	0.676 (2)	0.3921 (7)	0.202 (11)	0.596 (7)
O515	0.180 (3)	0.562 (3)	0.3932 (19)	0.45 (5)	0.596 (7)
C516	0.233 (3)	0.711 (3)	0.4255 (10)	0.247 (19)	0.596 (7)
H51D	0.2344	0.7635	0.4184	0.370*	0.596 (7)
H51E	0.1661	0.6753	0.4253	0.370*	0.596 (7)
H51F	0.2680	0.7184	0.4555	0.370*	0.596 (7)
C601	−0.0583 (17)	0.0313 (11)	−0.0243 (6)	0.140 (5)
C602	0.014 (2)	−0.0174 (12)	−0.0437 (6)	0.185 (9)
H602	0.0214	−0.0333	−0.0762	0.223*
C603	−0.043 (3)	−0.0775 (14)	−0.0090 (9)	0.220 (11)
H603	−0.0730	−0.1373	−0.0172	0.264*
C604	−0.094 (2)	−0.0301 (18)	0.0071 (10)	0.202 (10)
H604	−0.1635	−0.0527	0.0128	0.243*
C65A	−0.110 (3)	0.0554 (14)	−0.0593 (6)	0.139 (7)	0.706 (17)
O66A	−0.166 (2)	0.0886 (14)	−0.0371 (6)	0.166 (7)	0.706 (17)
O67A	−0.1037 (19)	0.0500 (10)	−0.0992 (4)	0.167 (8)	0.706 (17)
C68A	−0.237 (3)	0.107 (2)	−0.0657 (10)	0.200 (13)	0.706 (17)
H61A	−0.2741	0.1308	−0.0465	0.300*	0.706 (17)
H61B	−0.2032	0.1450	−0.0855	0.300*	0.706 (17)
H61C	−0.2807	0.0573	−0.0842	0.300*	0.706 (17)
C65B	−0.121 (6)	0.087 (4)	−0.0330 (17)	0.131 (9)	0.294 (17)
O66B	−0.155 (3)	0.0608 (19)	−0.0775 (12)	0.106 (11)	0.294 (17)
O67B	−0.128 (3)	0.1467 (18)	−0.0118 (11)	0.125 (12)	0.294 (17)
C68B	−0.222 (4)	0.098 (4)	−0.0930 (13)	0.123 (19)	0.294 (17)
H68A	−0.2452	0.0777	−0.1251	0.185*	0.294 (17)
H68B	−0.2778	0.0847	−0.0752	0.185*	0.294 (17)
H68C	−0.1898	0.1565	−0.0891	0.185*	0.294 (17)
C701	0.001 (3)	0.2896 (17)	0.1245 (8)	0.147 (8)	0.596 (7)
C702	0.064 (2)	0.352 (2)	0.1698 (8)	0.156 (9)	0.596 (7)
H702	0.0414	0.3551	0.2005	0.187*	0.596 (7)
C703	0.098 (2)	0.4262 (18)	0.1413 (8)	0.140 (9)	0.596 (7)
H703	0.0880	0.4778	0.1515	0.168*	0.596 (7)
C704	0.031 (3)	0.3635 (15)	0.0976 (7)	0.138 (9)	0.596 (7)
H704	−0.0129	0.3758	0.0753	0.165*	0.596 (7)
C705	0.135 (2)	0.3558 (15)	0.0879 (7)	0.133 (8)	0.596 (7)
H705	0.1545	0.3532	0.0564	0.159*	0.596 (7)
C706	0.104 (3)	0.2817 (17)	0.1107 (9)	0.151 (9)	0.596 (7)
H706	0.1128	0.2299	0.0993	0.181*	0.596 (7)
C707	0.171 (3)	0.349 (2)	0.1600 (10)	0.164 (9)	0.596 (7)
H707	0.2138	0.3361	0.1823	0.197*	0.596 (7)
C708	0.209 (3)	0.425 (2)	0.1307 (10)	0.125 (9)	0.596 (7)
C709	−0.096 (3)	0.2258 (17)	0.1240 (9)	0.148 (8)	0.596 (7)
O710	−0.126 (2)	0.2028 (15)	0.0794 (7)	0.176 (9)	0.596 (7)
O711	−0.129 (2)	0.1996 (16)	0.1517 (7)	0.198 (11)	0.596 (7)
C712	−0.221 (3)	0.1323 (19)	0.0714 (13)	0.186 (13)	0.596 (7)
H71A	−0.2411	0.1171	0.0388	0.279*	0.596 (7)
H71B	−0.2126	0.0867	0.0839	0.279*	0.596 (7)
H71C	−0.2705	0.1475	0.0863	0.279*	0.596 (7)
C713	0.293 (3)	0.480 (2)	0.1283 (11)	0.141 (10)	0.596 (7)
O714	0.311 (2)	0.5436 (15)	0.1645 (9)	0.203 (11)	0.596 (7)
O715	0.3684 (18)	0.4710 (18)	0.1140 (8)	0.178 (9)	0.596 (7)
C716	0.414 (3)	0.602 (2)	0.1708 (17)	0.25 (2)	0.596 (7)
H71D	0.4216	0.6447	0.1963	0.378*	0.596 (7)
H71E	0.4582	0.5742	0.1771	0.378*	0.596 (7)
H71F	0.4286	0.6266	0.1432	0.378*	0.596 (7)
C90A	0.409 (3)	1.005 (3)	0.539 (2)	0.33 (3)	0.5
H90A	0.3388	0.9730	0.5321	0.395*	0.5
H90B	0.4428	0.9686	0.5462	0.395*	0.5
C91A	0.448 (4)	1.045 (4)	0.4968 (16)	0.31 (2)	0.5
H91A	0.4150	1.0096	0.4680	0.368*	0.5
H91B	0.4408	1.0977	0.4971	0.368*	0.5
C92A	0.556 (4)	1.053 (4)	0.5044 (19)	0.34 (3)	0.5
H92A	0.5672	1.0065	0.4876	0.410*	0.5
H92B	0.5991	1.1034	0.4954	0.410*	0.5
C93A	0.569 (4)	1.054 (4)	0.5562 (19)	0.37 (3)	0.5
H93A	0.6377	1.0657	0.5664	0.438*	0.5
H93B	0.5306	1.0005	0.5638	0.438*	0.5
C94A	0.534 (5)	1.120 (3)	0.581 (2)	0.37 (3)	0.5
H94A	0.5657	1.1387	0.6124	0.441*	0.5
H94B	0.5463	1.1665	0.5644	0.441*	0.5
C95A	0.425 (5)	1.072 (4)	0.5797 (18)	0.32 (3)	0.5
H95A	0.3865	1.1060	0.5744	0.384*	0.5
H95B	0.4100	1.0494	0.6081	0.384*	0.5
C90B	0.022 (3)	0.935 (2)	0.5904 (12)	0.130 (15)	0.34 (2)
H90C	0.0135	0.9790	0.6110	0.156*	0.34 (2)
H90D	−0.0334	0.8850	0.5914	0.156*	0.34 (2)
C91B	0.116 (3)	0.924 (3)	0.6061 (11)	0.145 (16)	0.34 (2)
H91C	0.1674	0.9779	0.6137	0.174*	0.34 (2)
H91D	0.1073	0.8994	0.6342	0.174*	0.34 (2)
C92B	0.149 (3)	0.873 (3)	0.5720 (12)	0.120 (14)	0.34 (2)
H92C	0.1058	0.8165	0.5702	0.144*	0.34 (2)
H92D	0.2148	0.8772	0.5829	0.144*	0.34 (2)
C93B	0.1494 (18)	0.897 (2)	0.5234 (12)	0.095 (12)	0.34 (2)
H93C	0.1915	0.9538	0.5234	0.114*	0.34 (2)
H93D	0.1700	0.8614	0.5018	0.114*	0.34 (2)
C94B	0.0403 (19)	0.884 (2)	0.5126 (12)	0.104 (12)	0.34 (2)
H94C	0.0248	0.8853	0.4800	0.124*	0.34 (2)
H94D	−0.0013	0.8323	0.5205	0.124*	0.34 (2)
C95B	0.025 (3)	0.955 (2)	0.5420 (12)	0.130 (15)	0.34 (2)
H95C	0.0785	1.0062	0.5408	0.156*	0.34 (2)
H95D	−0.0367	0.9605	0.5312	0.156*	0.34 (2)
C90E	0.402 (6)	0.679 (4)	0.417 (2)	0.32 (3)	0.404 (7)
H90G	0.4508	0.6778	0.4404	0.380*	0.404 (7)
H90H	0.3385	0.6385	0.4206	0.380*	0.404 (7)
C91E	0.431 (6)	0.664 (3)	0.369 (3)	0.31 (3)	0.404 (7)
H91G	0.3749	0.6275	0.3480	0.368*	0.404 (7)
H91H	0.4829	0.6416	0.3696	0.368*	0.404 (7)
C92E	0.467 (5)	0.751 (4)	0.3555 (16)	0.29 (3)	0.404 (7)
H92G	0.4921	0.7493	0.3255	0.354*	0.404 (7)
H92H	0.4136	0.7714	0.3537	0.354*	0.404 (7)
C93E	0.548 (3)	0.805 (3)	0.392 (2)	0.25 (2)	0.404 (7)
H93G	0.5903	0.7756	0.4012	0.298*	0.404 (7)
H93H	0.5881	0.8535	0.3802	0.298*	0.404 (7)
C94E	0.500 (4)	0.828 (3)	0.4321 (19)	0.24 (2)	0.404 (7)
H94G	0.5007	0.8834	0.4334	0.287*	0.404 (7)
H94H	0.5311	0.8221	0.4611	0.287*	0.404 (7)
C95E	0.395 (4)	0.765 (4)	0.421 (2)	0.32 (3)	0.404 (7)
H95G	0.3638	0.7725	0.3928	0.387*	0.404 (7)
H95H	0.3554	0.7722	0.4461	0.387*	0.404 (7)
C90D	0.074 (4)	0.927 (4)	0.5161 (12)	0.33 (2)	0.66 (2)
H90K	0.0155	0.8991	0.4943	0.399*	0.66 (2)
H90L	0.1229	0.9653	0.5005	0.399*	0.66 (2)
C91D	0.049 (4)	0.974 (3)	0.5579 (16)	0.29 (2)	0.66 (2)
H91K	0.0615	1.0304	0.5542	0.351*	0.66 (2)
H91L	−0.0202	0.9480	0.5627	0.351*	0.66 (2)
C92D	0.114 (4)	0.968 (3)	0.5971 (11)	0.29 (2)	0.66 (2)
H92K	0.0897	0.9128	0.6053	0.353*	0.66 (2)
H92L	0.1147	1.0062	0.6238	0.353*	0.66 (2)
C93D	0.218 (3)	0.986 (3)	0.5845 (16)	0.32 (2)	0.66 (2)
H93K	0.2373	1.0352	0.5696	0.387*	0.66 (2)
H93L	0.2628	0.9965	0.6122	0.387*	0.66 (2)
C94D	0.221 (3)	0.915 (3)	0.5525 (18)	0.34 (2)	0.66 (2)
H94K	0.2497	0.8820	0.5689	0.404*	0.66 (2)
H94L	0.2605	0.9334	0.5275	0.404*	0.66 (2)
C95D	0.114 (4)	0.866 (2)	0.5339 (19)	0.36 (2)	0.66 (2)
H95K	0.1102	0.8228	0.5091	0.435*	0.66 (2)
H95L	0.0773	0.8415	0.5582	0.435*	0.66 (2)
C90C	0.526 (7)	0.506 (6)	0.285 (2)	0.41 (4)	0.404 (7)
H90E	0.5703	0.5530	0.3065	0.494*	0.404 (7)
H90F	0.4826	0.4688	0.3034	0.494*	0.404 (7)
C91C	0.586 (7)	0.463 (4)	0.260 (3)	0.39 (4)	0.404 (7)
H91E	0.5416	0.4138	0.2400	0.471*	0.404 (7)
H91F	0.6251	0.4461	0.2817	0.471*	0.404 (7)
C92C	0.653 (5)	0.519 (6)	0.230 (3)	0.37 (3)	0.404 (7)
H92E	0.7017	0.5651	0.2503	0.438*	0.404 (7)
H92F	0.6883	0.4889	0.2130	0.438*	0.404 (7)
C93C	0.594 (7)	0.548 (5)	0.198 (2)	0.35 (3)	0.404 (7)
H93E	0.5494	0.5022	0.1763	0.420*	0.404 (7)
H93F	0.6384	0.5857	0.1799	0.420*	0.404 (7)
C94C	0.536 (7)	0.592 (4)	0.224 (3)	0.37 (3)	0.404 (7)
H94E	0.5809	0.6393	0.2453	0.439*	0.404 (7)
H94F	0.4992	0.6122	0.2028	0.439*	0.404 (7)
C95C	0.466 (5)	0.534 (6)	0.251 (3)	0.39 (4)	0.404 (7)
H95E	0.4219	0.4865	0.2301	0.471*	0.404 (7)
H95F	0.4272	0.5605	0.2674	0.471*	0.404 (7)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Zn1	0.0277 (5)	0.0927 (8)	0.0411 (6)	0.0192 (5)	−0.0006 (4)	−0.0212 (6)
Zn2	0.0402 (6)	0.0632 (8)	0.0849 (9)	0.0058 (5)	0.0154 (6)	−0.0237 (7)
Zn4	0.0386 (6)	0.0669 (7)	0.0559 (7)	0.0226 (5)	−0.0044 (5)	−0.0010 (6)
Zn6	0.0346 (6)	0.1266 (12)	0.0644 (8)	0.0285 (7)	0.0132 (6)	0.0261 (8)
N101	0.031 (3)	0.075 (5)	0.046 (4)	0.012 (3)	0.001 (3)	−0.012 (4)
C102	0.054 (5)	0.075 (6)	0.056 (5)	0.027 (5)	−0.024 (4)	−0.010 (5)
C103	0.050 (5)	0.077 (6)	0.077 (7)	0.027 (5)	−0.023 (5)	−0.016 (6)
C104	0.024 (4)	0.074 (6)	0.047 (4)	0.015 (4)	−0.005 (3)	−0.017 (4)
C105	0.043 (5)	0.072 (6)	0.059 (5)	0.026 (4)	−0.006 (4)	−0.023 (5)
C106	0.038 (4)	0.099 (7)	0.049 (5)	0.037 (4)	−0.016 (4)	−0.029 (5)
N111	0.031 (3)	0.059 (4)	0.071 (5)	0.008 (3)	0.010 (3)	−0.016 (4)
C112	0.040 (5)	0.061 (5)	0.075 (6)	0.013 (4)	0.004 (4)	−0.017 (5)
C113	0.034 (4)	0.060 (5)	0.067 (6)	0.012 (4)	−0.004 (4)	−0.015 (5)
C114	0.025 (4)	0.060 (5)	0.058 (5)	0.012 (3)	0.003 (3)	−0.009 (4)
C115	0.028 (4)	0.065 (6)	0.077 (6)	0.013 (4)	−0.003 (4)	−0.023 (5)
C116	0.029 (4)	0.090 (7)	0.074 (6)	0.009 (4)	−0.003 (4)	−0.032 (6)
N121	0.041 (4)	0.080 (5)	0.060 (5)	0.029 (4)	0.005 (3)	0.010 (4)
C122	0.046 (6)	0.103 (8)	0.116 (10)	0.040 (5)	−0.018 (6)	−0.043 (7)
C123	0.037 (5)	0.111 (8)	0.114 (9)	0.036 (5)	−0.023 (5)	−0.047 (8)
C124	0.029 (4)	0.055 (5)	0.058 (5)	0.014 (3)	−0.005 (3)	−0.001 (4)
C125	0.035 (4)	0.096 (7)	0.069 (6)	0.028 (5)	−0.009 (4)	−0.019 (6)
C126	0.030 (4)	0.110 (8)	0.076 (7)	0.023 (5)	−0.011 (4)	−0.016 (6)
C131	0.027 (4)	0.051 (5)	0.043 (4)	0.006 (3)	−0.004 (3)	−0.004 (4)
N132	0.027 (3)	0.055 (4)	0.061 (4)	0.011 (3)	−0.006 (3)	−0.014 (4)
C133	0.023 (3)	0.050 (5)	0.049 (4)	0.004 (3)	0.000 (3)	−0.009 (4)
N134	0.026 (3)	0.059 (4)	0.049 (4)	0.011 (3)	−0.003 (3)	−0.008 (3)
C135	0.024 (4)	0.061 (5)	0.054 (5)	0.012 (3)	−0.006 (3)	−0.003 (4)
N136	0.029 (3)	0.062 (4)	0.060 (4)	0.019 (3)	−0.010 (3)	−0.016 (4)
N141	0.042 (4)	0.054 (4)	0.067 (5)	0.016 (3)	0.003 (3)	−0.020 (4)
C142	0.042 (5)	0.061 (5)	0.063 (6)	0.015 (4)	0.012 (4)	0.002 (4)
C143	0.034 (4)	0.061 (6)	0.066 (6)	0.011 (4)	0.001 (4)	−0.005 (5)
C144	0.032 (4)	0.048 (5)	0.061 (5)	0.015 (3)	−0.001 (4)	−0.008 (4)
C145	0.055 (6)	0.066 (6)	0.061 (6)	0.004 (4)	−0.014 (4)	0.002 (5)
C146	0.057 (6)	0.080 (7)	0.072 (7)	0.002 (5)	−0.012 (5)	−0.003 (6)
N151	0.040 (4)	0.052 (4)	0.059 (5)	0.008 (3)	−0.008 (3)	0.009 (3)
C152	0.044 (5)	0.056 (5)	0.048 (5)	0.019 (4)	0.004 (4)	0.007 (4)
C153	0.039 (4)	0.058 (5)	0.051 (5)	0.019 (4)	0.008 (4)	0.004 (4)
C154	0.033 (4)	0.060 (5)	0.041 (4)	0.013 (4)	−0.003 (3)	0.003 (4)
C155	0.049 (5)	0.074 (6)	0.072 (7)	0.006 (5)	−0.011 (5)	0.020 (5)
C156	0.042 (5)	0.076 (7)	0.088 (8)	−0.009 (4)	−0.022 (5)	0.031 (6)
N161	0.053 (4)	0.076 (5)	0.048 (4)	0.035 (4)	−0.001 (3)	0.005 (4)
C162	0.056 (6)	0.079 (7)	0.068 (7)	0.025 (5)	−0.014 (5)	0.008 (6)
C163	0.056 (6)	0.073 (7)	0.077 (7)	0.022 (5)	−0.001 (5)	0.012 (6)
C164	0.038 (4)	0.061 (5)	0.054 (5)	0.019 (4)	−0.002 (4)	−0.001 (4)
C165	0.056 (6)	0.080 (7)	0.045 (5)	0.021 (5)	−0.011 (4)	0.002 (5)
C166	0.057 (6)	0.091 (7)	0.049 (5)	0.034 (5)	−0.007 (4)	0.009 (5)
C171	0.035 (4)	0.048 (5)	0.056 (5)	0.012 (3)	0.002 (4)	0.005 (4)
N172	0.035 (4)	0.055 (4)	0.047 (4)	0.010 (3)	0.000 (3)	−0.001 (3)
C173	0.037 (4)	0.058 (5)	0.043 (5)	0.014 (4)	0.003 (3)	−0.001 (4)
N174	0.035 (3)	0.062 (4)	0.050 (4)	0.015 (3)	−0.004 (3)	0.005 (3)
C175	0.034 (4)	0.056 (5)	0.061 (6)	0.010 (4)	−0.001 (4)	0.002 (4)
N176	0.040 (4)	0.050 (4)	0.057 (4)	0.016 (3)	−0.006 (3)	−0.003 (3)
N201	0.034 (4)	0.070 (5)	0.071 (5)	0.019 (3)	−0.004 (3)	−0.005 (4)
C202	0.034 (5)	0.091 (7)	0.082 (7)	0.017 (5)	0.012 (4)	−0.009 (6)
C203	0.037 (5)	0.076 (6)	0.075 (7)	0.011 (4)	0.007 (4)	−0.017 (5)
C204	0.033 (4)	0.071 (6)	0.052 (5)	0.021 (4)	0.005 (3)	0.001 (4)
C205	0.023 (4)	0.127 (9)	0.113 (9)	0.014 (5)	0.010 (5)	−0.036 (8)
C206	0.030 (5)	0.116 (9)	0.113 (9)	0.012 (5)	−0.001 (5)	−0.046 (8)
N211	0.056 (5)	0.072 (6)	0.127 (9)	0.023 (4)	−0.031 (5)	−0.018 (6)
C212	0.063 (7)	0.085 (7)	0.114 (10)	0.041 (6)	−0.028 (6)	−0.029 (7)
C213	0.043 (5)	0.081 (7)	0.095 (8)	0.026 (5)	−0.008 (5)	−0.005 (6)
C214	0.038 (5)	0.076 (6)	0.063 (6)	0.013 (4)	−0.002 (4)	0.000 (5)
C215	0.039 (5)	0.083 (7)	0.099 (8)	0.016 (5)	0.001 (5)	−0.016 (6)
C216	0.038 (5)	0.100 (8)	0.129 (11)	0.025 (5)	−0.016 (6)	−0.017 (8)
N221	0.034 (4)	0.086 (5)	0.058 (5)	0.020 (4)	0.007 (3)	0.009 (4)
C222	0.043 (5)	0.095 (7)	0.063 (6)	0.029 (5)	0.014 (4)	0.007 (5)
C223	0.033 (4)	0.096 (7)	0.050 (5)	0.023 (4)	0.001 (4)	0.001 (5)
C224	0.033 (4)	0.076 (6)	0.042 (4)	0.018 (4)	0.007 (3)	0.016 (4)
C225	0.042 (5)	0.082 (6)	0.047 (5)	0.013 (4)	0.001 (4)	−0.002 (5)
C226	0.026 (4)	0.105 (7)	0.062 (6)	0.017 (4)	0.000 (4)	−0.015 (6)
C231	0.030 (4)	0.065 (5)	0.057 (5)	0.019 (4)	0.001 (3)	0.005 (4)
N232	0.030 (3)	0.079 (5)	0.051 (4)	0.020 (3)	0.004 (3)	0.008 (4)
C233	0.032 (4)	0.057 (5)	0.048 (5)	0.014 (3)	0.006 (3)	0.013 (4)
N234	0.032 (3)	0.071 (5)	0.048 (4)	0.012 (3)	0.002 (3)	0.006 (4)
C235	0.037 (4)	0.070 (6)	0.054 (5)	0.016 (4)	−0.009 (4)	0.012 (4)
N236	0.031 (3)	0.078 (5)	0.058 (5)	0.017 (3)	0.000 (3)	−0.003 (4)
N241	0.032 (4)	0.110 (7)	0.053 (5)	0.021 (4)	0.006 (3)	−0.007 (5)
C242	0.089 (9)	0.136 (11)	0.113 (11)	0.073 (9)	0.066 (8)	0.064 (9)
C243	0.078 (8)	0.119 (10)	0.103 (10)	0.054 (8)	0.054 (7)	0.047 (8)
C244	0.038 (4)	0.061 (5)	0.049 (5)	0.001 (4)	0.010 (4)	−0.008 (4)
C245	0.062 (6)	0.070 (6)	0.057 (6)	0.021 (5)	0.030 (5)	−0.001 (5)
C246	0.068 (7)	0.095 (8)	0.066 (7)	0.035 (6)	0.033 (5)	0.009 (6)
N251	0.032 (3)	0.085 (5)	0.033 (3)	0.018 (3)	0.003 (3)	−0.007 (3)
C252	0.040 (4)	0.067 (6)	0.046 (5)	0.019 (4)	0.006 (4)	0.003 (4)
C253	0.045 (5)	0.065 (6)	0.042 (5)	0.020 (4)	0.010 (4)	−0.002 (4)
C254	0.029 (4)	0.069 (5)	0.040 (4)	0.016 (4)	0.004 (3)	−0.006 (4)
C255	0.043 (4)	0.076 (6)	0.040 (4)	0.024 (4)	0.012 (3)	0.006 (4)
C256	0.051 (5)	0.073 (6)	0.046 (5)	0.034 (4)	0.014 (4)	0.006 (4)
N261	0.063 (6)	0.070 (7)	0.183 (14)	0.032 (6)	−0.018 (8)	−0.022 (8)
C262	0.131 (14)	0.077 (11)	0.26 (3)	0.037 (9)	0.117 (16)	−0.022 (12)
C263	0.153 (14)	0.092 (10)	0.168 (16)	0.065 (10)	0.099 (13)	0.019 (10)
C264	0.029 (4)	0.061 (6)	0.085 (7)	0.010 (4)	0.009 (4)	−0.016 (5)
C265	0.049 (5)	0.079 (7)	0.071 (7)	0.026 (5)	−0.008 (5)	−0.014 (6)
C266	0.068 (7)	0.073 (7)	0.103 (9)	0.027 (6)	−0.051 (7)	−0.020 (7)
C271	0.035 (4)	0.055 (5)	0.036 (4)	0.004 (4)	0.014 (3)	−0.005 (4)
N272	0.032 (3)	0.070 (5)	0.046 (4)	0.015 (3)	0.012 (3)	−0.004 (3)
C273	0.031 (4)	0.064 (5)	0.039 (4)	0.009 (4)	0.009 (3)	−0.008 (4)
N274	0.032 (3)	0.059 (4)	0.047 (4)	0.012 (3)	0.007 (3)	−0.007 (3)
C275	0.032 (4)	0.064 (6)	0.054 (5)	0.013 (4)	0.001 (4)	−0.019 (4)
N276	0.028 (3)	0.060 (4)	0.053 (4)	0.010 (3)	0.013 (3)	−0.010 (4)
I11A	0.0274 (15)	0.064 (2)	0.0539 (13)	0.0250 (14)	−0.0017 (8)	−0.0043 (13)
I12A	0.0338 (15)	0.074 (2)	0.0424 (15)	0.0118 (15)	0.0042 (10)	0.0055 (17)
I21A	0.060 (2)	0.059 (2)	0.056 (2)	0.0071 (13)	0.0279 (14)	0.0176 (15)
I22A	0.059 (2)	0.080 (3)	0.074 (3)	0.0408 (18)	0.0063 (15)	0.000 (2)
Zn3A	0.0386 (13)	0.0655 (18)	0.0390 (15)	0.0255 (11)	0.0066 (10)	0.0084 (11)
I31A	0.0636 (10)	0.1162 (16)	0.0510 (8)	0.0518 (10)	0.0026 (8)	−0.0144 (8)
I32A	0.0368 (6)	0.0717 (11)	0.0661 (13)	0.0163 (6)	0.0058 (4)	0.0260 (7)
I41A	0.0638 (9)	0.0711 (11)	0.0483 (8)	0.0348 (7)	0.0142 (7)	0.0183 (7)
I42A	0.0377 (7)	0.0665 (12)	0.0606 (11)	0.0132 (7)	0.0039 (5)	0.0111 (8)
Zn5A	0.051 (4)	0.081 (7)	0.108 (8)	0.016 (3)	−0.030 (4)	−0.028 (6)
I51A	0.0485 (15)	0.115 (3)	0.158 (6)	0.0336 (17)	−0.026 (2)	−0.080 (4)
I52A	0.085 (4)	0.0899 (17)	0.0863 (19)	0.0077 (17)	−0.030 (2)	0.0143 (13)
I61A	0.0443 (12)	0.138 (2)	0.0727 (13)	0.0318 (15)	−0.0063 (9)	−0.021 (2)
I62A	0.0819 (19)	0.111 (2)	0.0944 (17)	0.0644 (13)	0.0299 (16)	0.021 (2)
I11B	0.0595 (13)	0.104 (3)	0.0500 (11)	0.0557 (16)	−0.0107 (8)	−0.0167 (16)
I12B	0.0502 (18)	0.104 (3)	0.059 (2)	−0.0068 (14)	0.0181 (15)	−0.0276 (17)
I21B	0.152 (4)	0.108 (3)	0.147 (4)	−0.001 (2)	0.082 (3)	−0.036 (3)
I22B	0.065 (2)	0.157 (4)	0.218 (6)	0.064 (2)	−0.029 (2)	−0.106 (5)
Zn3B	0.062 (6)	0.209 (13)	0.068 (7)	0.091 (8)	0.018 (4)	0.030 (7)
I31B	0.154 (7)	0.266 (13)	0.087 (3)	0.158 (9)	0.056 (4)	0.033 (5)
I32B	0.0273 (14)	0.161 (8)	0.193 (7)	0.015 (2)	0.001 (3)	0.101 (7)
I41B	0.097 (6)	0.145 (7)	0.101 (6)	0.071 (5)	−0.029 (4)	−0.037 (5)
I42B	0.032 (3)	0.077 (5)	0.126 (7)	0.031 (3)	−0.001 (3)	−0.022 (4)
Zn5B	0.090 (14)	0.046 (6)	0.14 (3)	0.033 (8)	−0.069 (17)	−0.031 (9)
I51B	0.0425 (14)	0.091 (4)	0.146 (11)	0.0187 (18)	−0.025 (3)	−0.061 (5)
I52B	0.131 (11)	0.077 (2)	0.081 (3)	0.041 (4)	−0.040 (5)	−0.0073 (19)
I61B	0.0463 (18)	0.206 (6)	0.065 (2)	−0.007 (3)	−0.0012 (14)	0.053 (3)
I62B	0.082 (3)	0.184 (6)	0.114 (4)	0.092 (4)	0.071 (3)	0.094 (4)
Zn5C	0.069 (6)	0.081 (10)	0.100 (10)	0.046 (7)	−0.041 (7)	−0.044 (7)
I51C	0.0464 (15)	0.111 (3)	0.110 (5)	0.0331 (17)	−0.024 (2)	−0.044 (3)
I52C	0.131 (6)	0.098 (3)	0.100 (4)	0.058 (4)	−0.036 (4)	−0.028 (3)
C301	0.108 (11)	0.204 (15)	0.119 (12)	0.062 (11)	0.049 (9)	0.064 (12)
C302	0.081 (9)	0.169 (13)	0.179 (15)	0.062 (9)	0.048 (9)	0.078 (12)
C303	0.093 (9)	0.172 (13)	0.155 (13)	0.069 (9)	0.041 (9)	0.089 (11)
C304	0.115 (11)	0.196 (15)	0.148 (13)	0.086 (11)	0.052 (10)	0.093 (12)
C305	0.091 (10)	0.273 (18)	0.153 (14)	0.087 (12)	0.038 (10)	0.099 (14)
C306	0.124 (12)	0.272 (19)	0.137 (13)	0.064 (13)	0.076 (10)	0.110 (14)
C307	0.082 (9)	0.217 (16)	0.183 (15)	0.061 (10)	0.031 (10)	0.115 (13)
C308	0.075 (9)	0.212 (15)	0.155 (13)	0.026 (10)	0.027 (9)	0.100 (12)
C309	0.157 (17)	0.24 (2)	0.113 (14)	−0.015 (17)	0.049 (13)	−0.019 (16)
O310	0.124 (10)	0.287 (17)	0.080 (7)	0.028 (11)	0.013 (7)	0.057 (9)
O311	0.36 (3)	0.27 (2)	0.30 (3)	0.19 (2)	0.17 (2)	0.03 (2)
C312	0.18 (2)	0.32 (3)	0.19 (2)	−0.11 (2)	−0.070 (19)	0.09 (2)
C313	0.066 (11)	0.24 (2)	0.23 (2)	0.012 (12)	0.003 (12)	0.139 (17)
O314	0.077 (8)	0.226 (15)	0.216 (16)	−0.003 (8)	0.002 (8)	0.117 (14)
O315	0.054 (7)	0.36 (2)	0.29 (2)	−0.006 (9)	0.029 (9)	0.209 (19)
C316	0.145 (17)	0.20 (2)	0.23 (3)	−0.107 (16)	−0.013 (17)	0.070 (19)
C401	0.110 (19)	0.093 (18)	0.097 (19)	0.002 (16)	0.029 (16)	0.031 (16)
C402	0.17 (2)	0.096 (18)	0.09 (2)	0.012 (19)	0.001 (18)	0.058 (16)
C403	0.19 (2)	0.103 (19)	0.050 (16)	0.01 (2)	0.011 (17)	0.026 (15)
C404	0.15 (2)	0.092 (18)	0.061 (16)	0.020 (18)	0.017 (17)	0.007 (14)
C405	0.100 (19)	0.13 (2)	0.090 (19)	0.012 (18)	0.048 (16)	0.002 (17)
C406	0.11 (2)	0.108 (19)	0.12 (2)	0.025 (16)	0.042 (17)	0.035 (17)
C407	0.13 (2)	0.097 (19)	0.12 (2)	0.005 (18)	0.003 (19)	0.054 (18)
C408	0.106 (18)	0.120 (18)	0.074 (16)	0.014 (16)	0.036 (15)	0.028 (15)
C409	0.11 (2)	0.11 (2)	0.13 (2)	0.012 (19)	−0.01 (2)	0.05 (2)
O410	0.098 (18)	0.16 (2)	0.12 (2)	0.020 (17)	0.014 (16)	0.01 (2)
O411	0.16 (3)	0.18 (3)	0.15 (3)	−0.11 (2)	−0.04 (2)	0.11 (2)
C412	0.09 (2)	0.14 (3)	0.07 (2)	0.04 (2)	0.032 (17)	0.040 (19)
C413	0.075 (19)	0.14 (2)	0.08 (2)	0.02 (2)	0.020 (16)	0.01 (2)
O414	0.093 (16)	0.18 (2)	0.086 (16)	−0.027 (16)	−0.027 (13)	0.045 (17)
O415	0.09 (2)	0.26 (4)	0.18 (3)	0.04 (2)	0.06 (2)	−0.02 (3)
C416	0.07 (2)	0.26 (5)	0.08 (2)	−0.02 (3)	0.015 (18)	0.02 (3)
C501	0.175 (17)	0.18 (2)	0.21 (2)	0.121 (16)	−0.044 (15)	−0.029 (16)
C502	0.110 (18)	0.21 (2)	0.16 (2)	0.096 (17)	−0.019 (16)	−0.02 (2)
C503	0.19 (2)	0.22 (2)	0.17 (2)	0.122 (18)	−0.044 (18)	0.037 (19)
C504	0.187 (19)	0.19 (2)	0.18 (2)	0.112 (17)	−0.037 (17)	0.034 (17)
C505	0.17 (2)	0.22 (2)	0.18 (2)	0.08 (2)	0.007 (19)	0.08 (2)
C506	0.132 (19)	0.21 (2)	0.15 (2)	0.123 (18)	0.001 (17)	0.01 (2)
C507	0.107 (16)	0.21 (2)	0.17 (2)	0.103 (16)	−0.001 (16)	0.008 (19)
C508	0.172 (19)	0.20 (2)	0.15 (2)	0.092 (17)	−0.011 (17)	0.096 (17)
C509	0.138 (14)	0.22 (2)	0.28 (2)	0.094 (13)	−0.082 (13)	−0.129 (16)
O510	0.133 (11)	0.192 (16)	0.24 (2)	0.101 (11)	−0.083 (12)	−0.116 (15)
O511	0.144 (15)	0.24 (2)	0.28 (2)	0.120 (14)	−0.098 (13)	−0.137 (17)
C512	0.131 (15)	0.21 (3)	0.27 (3)	0.082 (16)	−0.087 (16)	−0.17 (3)
C513	0.22 (2)	0.29 (3)	0.18 (3)	0.04 (3)	0.05 (2)	0.06 (3)
O514	0.18 (2)	0.37 (3)	0.084 (13)	0.12 (2)	0.030 (13)	0.066 (19)
O515	0.26 (3)	0.66 (10)	0.63 (10)	0.25 (5)	0.18 (5)	0.51 (9)
C516	0.31 (5)	0.44 (5)	0.073 (19)	0.25 (4)	0.02 (3)	−0.01 (3)
C601	0.237 (15)	0.116 (10)	0.084 (8)	0.077 (10)	0.024 (9)	0.039 (7)
C602	0.36 (3)	0.125 (14)	0.070 (10)	0.077 (16)	0.003 (14)	0.029 (10)
C603	0.37 (3)	0.121 (15)	0.119 (16)	0.035 (17)	−0.045 (18)	0.042 (13)
C604	0.27 (2)	0.19 (2)	0.142 (18)	0.061 (18)	0.027 (18)	0.061 (18)
C65A	0.288 (18)	0.093 (12)	0.052 (7)	0.094 (12)	0.006 (8)	0.001 (7)
O66A	0.301 (18)	0.136 (12)	0.079 (9)	0.110 (12)	0.009 (9)	−0.011 (8)
O67A	0.38 (2)	0.136 (12)	0.047 (6)	0.164 (15)	0.019 (8)	0.006 (6)
C68A	0.34 (3)	0.20 (3)	0.107 (18)	0.17 (2)	0.003 (18)	0.00 (2)
C65B	0.23 (2)	0.093 (13)	0.083 (13)	0.075 (14)	0.010 (13)	0.019 (11)
O66B	0.18 (2)	0.086 (18)	0.090 (14)	0.088 (18)	0.022 (13)	0.014 (12)
O67B	0.19 (3)	0.077 (14)	0.109 (18)	0.042 (17)	0.044 (17)	0.019 (12)
C68B	0.23 (4)	0.16 (4)	0.055 (17)	0.15 (4)	0.04 (2)	0.01 (2)
C701	0.32 (2)	0.126 (13)	0.069 (12)	0.161 (13)	0.022 (13)	0.036 (11)
C702	0.27 (2)	0.19 (2)	0.075 (15)	0.158 (18)	0.011 (17)	0.022 (16)
C703	0.23 (2)	0.178 (19)	0.065 (13)	0.143 (17)	0.010 (16)	0.013 (15)
C704	0.27 (2)	0.143 (17)	0.064 (14)	0.161 (17)	−0.004 (17)	0.013 (13)
C705	0.25 (2)	0.155 (17)	0.049 (11)	0.144 (16)	0.009 (15)	0.005 (12)
C706	0.29 (2)	0.141 (17)	0.077 (15)	0.154 (17)	0.005 (17)	0.010 (14)
C707	0.25 (2)	0.20 (2)	0.104 (17)	0.154 (18)	0.003 (18)	0.025 (17)
C708	0.175 (17)	0.158 (16)	0.065 (14)	0.090 (12)	0.012 (12)	0.017 (12)
C709	0.32 (2)	0.118 (14)	0.069 (9)	0.156 (14)	0.027 (13)	0.032 (10)
O710	0.34 (3)	0.170 (16)	0.073 (9)	0.157 (16)	0.018 (13)	0.029 (10)
O711	0.36 (3)	0.159 (17)	0.058 (9)	0.079 (18)	0.014 (14)	0.021 (11)
C712	0.34 (3)	0.17 (2)	0.10 (2)	0.153 (19)	0.025 (17)	0.014 (16)
C713	0.177 (17)	0.166 (17)	0.088 (17)	0.073 (13)	0.034 (13)	0.005 (13)
O714	0.199 (19)	0.206 (17)	0.168 (18)	0.048 (14)	0.050 (15)	−0.056 (15)
O715	0.169 (17)	0.22 (2)	0.124 (16)	0.068 (14)	0.025 (12)	−0.045 (16)
C716	0.22 (2)	0.25 (3)	0.22 (4)	0.01 (2)	0.05 (2)	−0.04 (3)
C90A	0.34 (4)	0.33 (4)	0.38 (5)	0.18 (3)	−0.05 (4)	0.13 (4)
C91A	0.32 (4)	0.28 (4)	0.38 (5)	0.15 (3)	−0.04 (4)	0.19 (3)
C92A	0.37 (4)	0.29 (4)	0.41 (5)	0.15 (3)	−0.04 (4)	0.16 (4)
C93A	0.40 (4)	0.32 (4)	0.41 (5)	0.15 (4)	−0.04 (4)	0.16 (4)
C94A	0.38 (4)	0.35 (4)	0.40 (5)	0.16 (4)	−0.04 (4)	0.14 (4)
C95A	0.32 (4)	0.31 (4)	0.36 (5)	0.16 (4)	−0.08 (4)	0.10 (4)
C90B	0.11 (3)	0.11 (2)	0.14 (3)	−0.01 (2)	0.02 (2)	0.06 (2)
C91B	0.18 (3)	0.10 (2)	0.16 (3)	0.04 (2)	−0.03 (2)	0.07 (2)
C92B	0.13 (3)	0.10 (2)	0.15 (3)	0.072 (19)	−0.02 (2)	0.03 (2)
C93B	0.060 (18)	0.08 (2)	0.14 (3)	0.026 (15)	0.005 (18)	0.002 (19)
C94B	0.053 (16)	0.11 (2)	0.15 (3)	0.055 (15)	−0.018 (16)	−0.038 (19)
C95B	0.09 (2)	0.10 (2)	0.17 (3)	0.010 (19)	0.01 (2)	−0.01 (2)
C90E	0.30 (4)	0.39 (4)	0.29 (4)	0.14 (4)	0.05 (4)	0.14 (4)
C91E	0.28 (4)	0.39 (4)	0.28 (4)	0.11 (4)	0.10 (4)	0.17 (4)
C92E	0.26 (4)	0.37 (4)	0.29 (4)	0.09 (4)	0.06 (3)	0.20 (4)
C93E	0.21 (4)	0.32 (4)	0.25 (4)	0.09 (3)	0.00 (3)	0.20 (4)
C94E	0.16 (3)	0.33 (4)	0.29 (4)	0.13 (3)	−0.01 (3)	0.15 (4)
C95E	0.30 (4)	0.37 (4)	0.31 (4)	0.11 (4)	0.02 (4)	0.13 (4)
C90D	0.35 (4)	0.37 (4)	0.25 (3)	0.15 (3)	−0.08 (3)	−0.07 (3)
C91D	0.31 (4)	0.38 (4)	0.18 (3)	0.16 (3)	0.00 (3)	−0.08 (3)
C92D	0.30 (4)	0.40 (4)	0.17 (3)	0.16 (3)	−0.02 (3)	−0.12 (3)
C93D	0.33 (4)	0.40 (4)	0.18 (3)	0.12 (3)	−0.05 (3)	−0.10 (3)
C94D	0.36 (4)	0.35 (4)	0.29 (3)	0.16 (3)	−0.08 (3)	−0.08 (3)
C95D	0.37 (4)	0.37 (4)	0.32 (4)	0.17 (3)	−0.11 (3)	−0.07 (3)
C90C	0.37 (5)	0.44 (5)	0.38 (5)	0.13 (4)	−0.08 (4)	−0.01 (4)
C91C	0.36 (5)	0.41 (5)	0.37 (5)	0.15 (4)	−0.07 (4)	−0.05 (4)
C92C	0.35 (5)	0.39 (5)	0.34 (5)	0.16 (4)	−0.06 (4)	−0.04 (4)
C93C	0.35 (5)	0.38 (5)	0.33 (5)	0.18 (4)	−0.07 (4)	−0.01 (4)
C94C	0.35 (5)	0.41 (5)	0.33 (5)	0.16 (4)	−0.10 (4)	0.03 (4)
C95C	0.36 (5)	0.43 (5)	0.36 (5)	0.14 (4)	−0.11 (4)	0.04 (4)

Geometric parameters (Å, º)

Zn1—N101	2.074 (6)	C307—H307	1.0000
Zn1—N251^i	2.090 (6)	C308—C313	1.48 (4)
Zn1—I11A	2.348 (9)	C309—O311	1.12 (4)
Zn1—I12B	2.425 (11)	C309—O310	1.39 (3)
Zn1—I12A	2.652 (8)	O310—C312	1.61 (3)
Zn1—I11B	2.683 (11)	C312—H31A	0.9800
Zn2—N111	2.064 (7)	C312—H31B	0.9800
Zn2—N141	2.076 (7)	C312—H31C	0.9800
Zn2—I21B	2.488 (5)	C313—O315	1.19 (2)
Zn2—I22B	2.548 (4)	C313—O314	1.37 (3)
Zn2—I22A	2.548 (4)	O314—C316	1.48 (3)
Zn2—I21A	2.550 (3)	C316—H31D	0.9800
Zn4—N201	2.068 (8)	C316—H31E	0.9800
Zn4—N151	2.080 (7)	C316—H31F	0.9800
Zn4—I42B	2.383 (16)	C401—C409	1.48 (5)
Zn4—I41A	2.509 (2)	C401—C404	1.57 (3)
Zn4—I42A	2.569 (4)	C401—C402	1.65 (4)
Zn4—I41B	2.593 (15)	C401—C406	1.66 (4)
Zn6—N241	2.052 (9)	C402—C403	1.60 (4)
Zn6—N221	2.077 (7)	C402—C407	1.63 (4)
Zn6—I61B	2.392 (12)	C402—H402	1.0000
Zn6—I62A	2.459 (6)	C403—C404	1.64 (3)
Zn6—I61A	2.613 (4)	C403—C408	1.70 (4)
Zn6—I62B	2.714 (15)	C403—H403	1.0000
N101—C106	1.318 (11)	C404—C405	1.64 (4)
N101—C102	1.346 (11)	C404—H404	1.0000
C102—C103	1.368 (12)	C405—C406	1.51 (3)
C102—H102	0.9500	C405—C408	1.70 (4)
C103—C104	1.391 (13)	C405—H405	1.0000
C103—H103	0.9500	C406—C407	1.79 (4)
C104—C105	1.375 (11)	C406—H406	1.0000
C104—C131	1.477 (10)	C407—C408	1.65 (4)
C105—C106	1.392 (11)	C407—H407	1.0000
C105—H105	0.9500	C408—C413	1.32 (5)
C106—H106	0.9500	C409—O411	1.05 (3)
N111—C116	1.343 (11)	C409—O410	1.35 (3)
N111—C112	1.345 (12)	O410—C412	1.51 (3)
C112—C113	1.385 (12)	C412—H41A	0.9800
C112—H112	0.9500	C412—H41B	0.9800
C113—C114	1.363 (11)	C412—H41C	0.9800
C113—H113	0.9500	C413—O415	1.27 (3)
C114—C115	1.385 (11)	C413—O414	1.38 (4)
C114—C133	1.474 (11)	O414—C416	1.50 (3)
C115—C116	1.370 (12)	C416—H41D	0.9800
C115—H115	0.9500	C416—H41E	0.9800
C116—H116	0.9500	C416—H41F	0.9800
N121—C126	1.279 (12)	C501—C509	1.28 (5)
N121—C122	1.321 (12)	C501—C504	1.44 (5)
N121—Zn3B	2.023 (15)	C501—C502	1.53 (5)
N121—Zn3A	2.085 (9)	C501—C506	1.58 (4)
C122—C123	1.389 (13)	C502—C507	1.50 (3)
C122—H122	0.9500	C502—C503	1.69 (5)
C123—C124	1.347 (13)	C502—H502	1.0000
C123—H123	0.9500	C503—C508	1.43 (4)
C124—C125	1.354 (11)	C503—C504	1.564 (19)
C124—C135	1.498 (10)	C503—H503	1.0000
C125—C126	1.431 (12)	C504—C505	1.58 (5)
C125—H125	0.9500	C504—H504	1.0000
C126—H126	0.9500	C505—C506	1.50 (4)
C131—N132	1.324 (10)	C505—C508	1.77 (6)
C131—N136	1.337 (9)	C505—H505	1.0000
N132—C133	1.344 (9)	C506—C507	1.53 (5)
C133—N134	1.343 (9)	C506—H506	1.0000
N134—C135	1.319 (10)	C507—C508	1.61 (5)
C135—N136	1.345 (10)	C507—H507	1.0000
N141—C142	1.323 (11)	C508—C513	1.44 (6)
N141—C146	1.333 (13)	C509—O511	1.43 (4)
C142—C143	1.404 (12)	C509—O510	1.63 (4)
C142—H142	0.9500	O510—C512	1.44 (3)
C143—C144	1.371 (12)	C512—H51A	0.9800
C143—H143	0.9500	C512—H51B	0.9800
C144—C145	1.378 (12)	C512—H51C	0.9800
C144—C171	1.491 (11)	C513—O515	1.44 (4)
C145—C146	1.407 (13)	C513—O514	1.65 (4)
C145—H145	0.9500	O514—C516	1.44 (3)
C146—H146	0.9500	C516—H51D	0.9800
N151—C156	1.324 (11)	C516—H51E	0.9800
N151—C152	1.345 (11)	C516—H51F	0.9800
C152—C153	1.382 (11)	C601—C65A	1.45 (3)
C152—H152	0.9500	C601—C604	1.51 (3)
C153—C154	1.368 (11)	C601—C65B	1.61 (4)
C153—H153	0.9500	C601—C603^vii	1.65 (3)
C154—C155	1.374 (12)	C601—C602	1.69 (3)
C154—C173	1.501 (11)	C602—C604^vii	1.50 (3)
C155—C156	1.387 (12)	C602—C603	1.65 (3)
C155—H155	0.9500	C602—H602	1.0000
C156—H156	0.9500	C603—C604	1.38 (4)
N161—C162	1.327 (13)	C603—C601^vii	1.65 (3)
N161—C166	1.332 (11)	C603—H603	1.0000
N161—Zn3B^ii	2.056 (16)	C604—C602^vii	1.50 (3)
N161—Zn3A^ii	2.078 (10)	C604—H604	1.0000
C162—C163	1.385 (14)	C65A—O67A	1.20 (2)
C162—H162	0.9500	C65A—O66A	1.34 (3)
C163—C164	1.407 (13)	O66A—C68A	1.46 (2)
C163—H163	0.9500	C68A—H61A	0.9800
C164—C165	1.356 (13)	C68A—H61B	0.9800
C164—C175	1.498 (12)	C68A—H61C	0.9800
C165—C166	1.366 (13)	C65B—O67B	1.22 (3)
C165—H165	0.9500	C65B—O66B	1.36 (3)
C166—H166	0.9500	O66B—C68B	1.46 (3)
C171—N176	1.319 (10)	C68B—H68A	0.9800
C171—N172	1.333 (10)	C68B—H68B	0.9800
N172—C173	1.350 (10)	C68B—H68C	0.9800
C173—N174	1.311 (10)	C701—C709	1.49 (5)
N174—C175	1.323 (10)	C701—C704	1.58 (3)
C175—N176	1.341 (11)	C701—C702	1.65 (4)
N201—C202	1.318 (12)	C701—C706	1.66 (4)
N201—C206	1.340 (12)	C702—C703	1.61 (4)
C202—C203	1.411 (13)	C702—C707	1.64 (4)
C202—H202	0.9500	C702—H702	1.0000
C203—C204	1.367 (11)	C703—C704	1.63 (3)
C203—H203	0.9500	C703—C708	1.70 (4)
C204—C205	1.376 (14)	C703—H703	1.0000
C204—C231	1.477 (12)	C704—C705	1.64 (4)
C205—C206	1.369 (15)	C704—H704	1.0000
C205—H205	0.9500	C705—C706	1.51 (3)
C206—H206	0.9500	C705—C708	1.70 (4)
N211—C216	1.348 (15)	C705—H705	1.0000
N211—C212	1.349 (13)	C706—C707	1.78 (4)
N211—Zn5C	1.99 (2)	C706—H706	1.0000
N211—Zn5B	2.09 (3)	C707—C708	1.66 (4)
N211—Zn5A	2.15 (3)	C707—H707	1.0000
C212—C213	1.382 (14)	C708—C713	1.31 (5)
C212—H212	0.9500	C709—O711	1.07 (3)
C213—C214	1.394 (14)	C709—O710	1.35 (3)
C213—H213	0.9500	O710—C712	1.51 (4)
C214—C215	1.385 (12)	C712—H71A	0.9800
C214—C235	1.495 (12)	C712—H71B	0.9800
C215—C216	1.380 (15)	C712—H71C	0.9800
C215—H215	0.9500	C713—O715	1.27 (3)
C216—H216	0.9500	C713—O714	1.41 (4)
N221—C226	1.327 (12)	O714—C716	1.50 (3)
N221—C222	1.332 (12)	C716—H71D	0.9800
C222—C223	1.366 (11)	C716—H71E	0.9800
C222—H222	0.9500	C716—H71F	0.9800
C223—C224	1.371 (12)	C90A—C95A	1.55 (2)
C223—H223	0.9500	C90A—C91A	1.56 (2)
C224—C225	1.403 (12)	C90A—H90A	0.9900
C224—C233	1.516 (10)	C90A—H90B	0.9900
C225—C226	1.390 (12)	C91A—C92A	1.56 (2)
C225—H225	0.9500	C91A—H91A	0.9900
C226—H226	0.9500	C91A—H91B	0.9900
C231—N236	1.321 (11)	C92A—C93A	1.55 (2)
C231—N232	1.328 (10)	C92A—H92A	0.9900
N232—C233	1.318 (11)	C92A—H92B	0.9900
C233—N234	1.333 (11)	C93A—C94A	1.57 (2)
N234—C235	1.338 (11)	C93A—H93A	0.9900
C235—N236	1.324 (12)	C93A—H93B	0.9900
N241—C246	1.331 (13)	C94A—C95A	1.54 (2)
N241—C242	1.339 (12)	C94A—H94A	0.9900
C242—C243	1.368 (14)	C94A—H94B	0.9900
C242—H242	0.9500	C95A—H95A	0.9900
C243—C244	1.390 (14)	C95A—H95B	0.9900
C243—H243	0.9500	C90B—C91B	1.524 (19)
C244—C245	1.361 (12)	C90B—C95B	1.53 (2)
C244—C271	1.471 (12)	C90B—H90C	0.9900
C245—C246	1.374 (13)	C90B—H90D	0.9900
C245—H245	0.9500	C91B—C92B	1.500 (19)
C246—H246	0.9500	C91B—H91C	0.9900
N251—C256	1.326 (11)	C91B—H91D	0.9900
N251—C252	1.333 (11)	C92B—C93B	1.563 (19)
N251—Zn1^iii	2.090 (6)	C92B—H92C	0.9900
C252—C253	1.361 (11)	C92B—H92D	0.9900
C252—H252	0.9500	C93B—C94B	1.562 (19)
C253—C254	1.369 (11)	C93B—H93C	0.9900
C253—H253	0.9500	C93B—H93D	0.9900
C254—C255	1.401 (12)	C94B—C95B	1.545 (19)
C254—C273	1.492 (10)	C94B—H94C	0.9900
C255—C256	1.372 (11)	C94B—H94D	0.9900
C255—H255	0.9500	C95B—H95C	0.9900
C256—H256	0.9500	C95B—H95D	0.9900
N261—C266	1.298 (18)	C90E—C91E	1.55 (2)
N261—C262	1.31 (2)	C90E—C95E	1.56 (2)
N261—Zn5C^iv	2.04 (2)	C90E—H90G	0.9900
N261—Zn5B^iv	2.13 (2)	C90E—H90H	0.9900
N261—Zn5A^iv	2.15 (2)	C91E—C92E	1.56 (2)
C262—C263	1.39 (2)	C91E—H91G	0.9900
C262—Zn5C^iv	2.56 (3)	C91E—H91H	0.9900
C262—H262	0.9500	C92E—C93E	1.53 (2)
C263—C264	1.360 (16)	C92E—H92G	0.9900
C263—H263	0.9500	C92E—H92H	0.9900
C264—C265	1.334 (14)	C93E—C94E	1.52 (2)
C264—C275	1.502 (14)	C93E—H93G	0.9900
C265—C266	1.382 (14)	C93E—H93H	0.9900
C265—H265	0.9500	C94E—C95E	1.56 (2)
C266—H266	0.9500	C94E—H94G	0.9900
C271—N272	1.333 (9)	C94E—H94H	0.9900
C271—N276	1.338 (11)	C95E—H95G	0.9900
N272—C273	1.333 (10)	C95E—H95H	0.9900
C273—N274	1.344 (11)	C90D—C95D	1.55 (2)
N274—C275	1.344 (10)	C90D—C91D	1.556 (19)
C275—N276	1.330 (11)	C90D—H90K	0.9900
Zn3A—N161^v	2.078 (10)	C90D—H90L	0.9900
Zn3A—I32A	2.509 (5)	C91D—C92D	1.52 (2)
Zn3A—I31A	2.530 (5)	C91D—H91K	0.9900
Zn5A—N261^vi	2.15 (2)	C91D—H91L	0.9900
Zn5A—I51A	2.51 (2)	C92D—C93D	1.53 (2)
Zn5A—I52A	2.61 (3)	C92D—H92K	0.9900
Zn3B—N161^v	2.056 (16)	C92D—H92L	0.9900
Zn3B—I31B	2.561 (15)	C93D—C94D	1.524 (19)
Zn3B—I32B	2.582 (15)	C93D—H93K	0.9900
Zn5B—N261^vi	2.13 (2)	C93D—H93L	0.9900
Zn5B—I52B	2.48 (3)	C94D—C95D	1.55 (2)
Zn5B—I51B	2.57 (3)	C94D—H94K	0.9900
Zn5C—N261^vi	2.04 (2)	C94D—H94L	0.9900
Zn5C—I52C	2.481 (19)	C95D—H95K	0.9900
Zn5C—C262^vi	2.56 (3)	C95D—H95L	0.9900
Zn5C—I51C	2.66 (3)	C90C—C91C	1.54 (2)
C301—C309	1.44 (3)	C90C—C95C	1.55 (2)
C301—C306	1.57 (2)	C90C—H90E	0.9900
C301—C302	1.62 (3)	C90C—H90F	0.9900
C301—C304	1.66 (3)	C91C—C92C	1.54 (2)
C302—C307	1.57 (2)	C91C—H91E	0.9900
C302—C303	1.63 (2)	C91C—H91F	0.9900
C302—H302	1.0000	C92C—C93C	1.53 (2)
C303—C304	1.57 (2)	C92C—H92E	0.9900
C303—C308	1.59 (2)	C92C—H92F	0.9900
C303—H303	1.0000	C93C—C94C	1.55 (2)
C304—C305	1.58 (2)	C93C—H93E	0.9900
C304—H304	1.0000	C93C—H93F	0.9900
C305—C308	1.57 (3)	C94C—C95C	1.54 (2)
C305—C306	1.57 (3)	C94C—H94E	0.9900
C305—H305	1.0000	C94C—H94F	0.9900
C306—C307	1.62 (3)	C95C—H95E	0.9900
C306—H306	1.0000	C95C—H95F	0.9900
C307—C308	1.61 (3)
N101—Zn1—N251^i	96.5 (3)	C409—C401—C406	129 (3)
N101—Zn1—I11A	111.0 (3)	C404—C401—C406	85 (2)
N251^i—Zn1—I11A	106.2 (3)	C402—C401—C406	90 (3)
N101—Zn1—I12B	106.5 (3)	C403—C402—C407	83 (2)
N251^i—Zn1—I12B	108.2 (3)	C403—C402—C401	90.9 (16)
N101—Zn1—I12A	105.3 (3)	C407—C402—C401	95 (2)
N251^i—Zn1—I12A	104.4 (3)	C403—C402—H402	125.3
I11A—Zn1—I12A	128.60 (19)	C407—C402—H402	125.3
N101—Zn1—I11B	106.4 (3)	C401—C402—H402	125.3
N251^i—Zn1—I11B	106.3 (2)	C402—C403—C404	88 (2)
I12B—Zn1—I11B	128.33 (17)	C402—C403—C408	98.5 (19)
N111—Zn2—N141	100.5 (3)	C404—C403—C408	100 (2)
N111—Zn2—I21B	108.6 (3)	C402—C403—H403	121.2
N141—Zn2—I21B	108.0 (3)	C404—C403—H403	121.2
N111—Zn2—I22B	105.4 (2)	C408—C403—H403	121.2
N141—Zn2—I22B	106.3 (3)	C401—C404—C403	92.5 (19)
I21B—Zn2—I22B	125.28 (17)	C401—C404—C405	92.8 (19)
N111—Zn2—I22A	106.8 (2)	C403—C404—C405	82 (2)
N141—Zn2—I22A	105.0 (3)	C401—C404—H404	125.8
N111—Zn2—I21A	106.0 (3)	C403—C404—H404	125.8
N141—Zn2—I21A	108.5 (3)	C405—C404—H404	125.8
I22A—Zn2—I21A	127.01 (13)	C406—C405—C404	87 (2)
N201—Zn4—N151	97.0 (3)	C406—C405—C408	99 (2)
N201—Zn4—I42B	110.6 (4)	C404—C405—C408	99.8 (18)
N151—Zn4—I42B	107.5 (3)	C406—C405—H405	121.1
N201—Zn4—I41A	104.0 (2)	C404—C405—H405	121.1
N151—Zn4—I41A	109.6 (2)	C408—C405—H405	121.1
N201—Zn4—I42A	106.8 (2)	C405—C406—C401	94.8 (19)
N151—Zn4—I42A	107.2 (2)	C405—C406—C407	86 (2)
I41A—Zn4—I42A	127.75 (10)	C401—C406—C407	89.5 (19)
N201—Zn4—I41B	99.7 (5)	C405—C406—H406	125.2
N151—Zn4—I41B	105.6 (4)	C401—C406—H406	125.2
I42B—Zn4—I41B	131.3 (4)	C407—C406—H406	125.2
N241—Zn6—N221	102.9 (3)	C402—C407—C408	99 (2)
N241—Zn6—I61B	111.9 (4)	C402—C407—C406	86 (2)
N221—Zn6—I61B	108.5 (3)	C408—C407—C406	90.3 (18)
N241—Zn6—I62A	105.2 (3)	C402—C407—H407	123.8
N221—Zn6—I62A	109.0 (3)	C408—C407—H407	123.8
N241—Zn6—I61A	106.5 (3)	C406—C407—H407	123.8
N221—Zn6—I61A	105.0 (2)	C413—C408—C407	125 (3)
I62A—Zn6—I61A	126.11 (19)	C413—C408—C405	125 (3)
N241—Zn6—I62B	103.2 (3)	C407—C408—C405	84 (2)
N221—Zn6—I62B	107.0 (3)	C413—C408—C403	145 (3)
I61B—Zn6—I62B	121.7 (4)	C407—C408—C403	79 (2)
C106—N101—C102	118.4 (7)	C405—C408—C403	78 (2)
C106—N101—Zn1	123.1 (5)	O411—C409—O410	129 (4)
C102—N101—Zn1	118.5 (6)	O411—C409—C401	127 (4)
N101—C102—C103	122.2 (9)	O410—C409—C401	103 (2)
N101—C102—H102	118.9	C409—O410—C412	110 (2)
C103—C102—H102	118.9	O410—C412—H41A	109.5
C102—C103—C104	119.4 (8)	O410—C412—H41B	109.5
C102—C103—H103	120.3	H41A—C412—H41B	109.5
C104—C103—H103	120.3	O410—C412—H41C	109.5
C105—C104—C103	118.3 (7)	H41A—C412—H41C	109.5
C105—C104—C131	122.5 (8)	H41B—C412—H41C	109.5
C103—C104—C131	119.2 (7)	O415—C413—C408	127 (3)
C104—C105—C106	118.7 (8)	O415—C413—O414	125 (3)
C104—C105—H105	120.7	C408—C413—O414	108 (3)
C106—C105—H105	120.7	C413—O414—C416	117 (3)
N101—C106—C105	122.9 (8)	O414—C416—H41D	109.5
N101—C106—H106	118.5	O414—C416—H41E	109.5
C105—C106—H106	118.5	H41D—C416—H41E	109.5
C116—N111—C112	118.5 (7)	O414—C416—H41F	109.5
C116—N111—Zn2	119.3 (6)	H41D—C416—H41F	109.5
C112—N111—Zn2	122.1 (6)	H41E—C416—H41F	109.5
N111—C112—C113	121.5 (8)	C509—C501—C504	108 (4)
N111—C112—H112	119.2	C509—C501—C502	130 (4)
C113—C112—H112	119.2	C504—C501—C502	97 (4)
C114—C113—C112	120.1 (8)	C509—C501—C506	128 (4)
C114—C113—H113	120.0	C504—C501—C506	95 (3)
C112—C113—H113	120.0	C502—C501—C506	91 (2)
C113—C114—C115	117.9 (8)	C507—C502—C501	89 (3)
C113—C114—C133	121.1 (7)	C507—C502—C503	87 (2)
C115—C114—C133	120.8 (7)	C501—C502—C503	85 (3)
C116—C115—C114	120.1 (8)	C507—C502—H502	127.3
C116—C115—H115	119.9	C501—C502—H502	127.3
C114—C115—H115	119.9	C503—C502—H502	127.3
N111—C116—C115	121.7 (8)	C508—C503—C504	98 (3)
N111—C116—H116	119.1	C508—C503—C502	89 (2)
C115—C116—H116	119.1	C504—C503—C502	86 (3)
C126—N121—C122	117.8 (8)	C508—C503—H503	124.4
C126—N121—Zn3B	115.4 (9)	C504—C503—H503	124.4
C122—N121—Zn3B	126.3 (9)	C502—C503—H503	124.4
C126—N121—Zn3A	125.3 (6)	C501—C504—C503	93 (3)
C122—N121—Zn3A	116.3 (7)	C501—C504—C505	87 (3)
N121—C122—C123	121.8 (10)	C503—C504—C505	90 (3)
N121—C122—H122	119.1	C501—C504—H504	125.4
C123—C122—H122	119.1	C503—C504—H504	125.4
C124—C123—C122	120.6 (9)	C505—C504—H504	125.4
C124—C123—H123	119.7	C506—C505—C504	93 (3)
C122—C123—H123	119.7	C506—C505—C508	90 (3)
C123—C124—C125	118.4 (8)	C504—C505—C508	85 (3)
C123—C124—C135	120.1 (7)	C506—C505—H505	125.6
C125—C124—C135	121.4 (8)	C504—C505—H505	125.6
C124—C125—C126	117.2 (9)	C508—C505—H505	125.6
C124—C125—H125	121.4	C505—C506—C507	93 (3)
C126—C125—H125	121.4	C505—C506—C501	85 (3)
N121—C126—C125	124.1 (8)	C507—C506—C501	86 (2)
N121—C126—H126	117.9	C505—C506—H506	126.7
C125—C126—H126	117.9	C507—C506—H506	126.7
N132—C131—N136	125.5 (6)	C501—C506—H506	126.7
N132—C131—C104	118.0 (6)	C502—C507—C506	94 (2)
N136—C131—C104	116.2 (7)	C502—C507—C508	90 (3)
C131—N132—C133	114.7 (6)	C506—C507—C508	96 (3)
N134—C133—N132	124.1 (7)	C502—C507—H507	123.1
N134—C133—C114	119.6 (6)	C506—C507—H507	123.1
N132—C133—C114	116.3 (6)	C508—C507—H507	123.1
C135—N134—C133	115.4 (6)	C503—C508—C513	94 (3)
N134—C135—N136	125.1 (7)	C503—C508—C507	93 (3)
N134—C135—C124	120.3 (7)	C513—C508—C507	146 (4)
N136—C135—C124	114.6 (7)	C503—C508—C505	87 (3)
C131—N136—C135	114.2 (7)	C513—C508—C505	133 (4)
C142—N141—C146	119.0 (8)	C507—C508—C505	81 (3)
C142—N141—Zn2	124.8 (7)	C501—C509—O511	134 (4)
C146—N141—Zn2	116.2 (6)	C501—C509—O510	115 (3)
N141—C142—C143	121.4 (9)	O511—C509—O510	95 (3)
N141—C142—H142	119.3	C512—O510—C509	129 (2)
C143—C142—H142	119.3	O510—C512—H51A	109.5
C144—C143—C142	119.2 (9)	O510—C512—H51B	109.5
C144—C143—H143	120.4	H51A—C512—H51B	109.5
C142—C143—H143	120.4	O510—C512—H51C	109.5
C143—C144—C145	120.2 (8)	H51A—C512—H51C	109.5
C143—C144—C171	121.3 (8)	H51B—C512—H51C	109.5
C145—C144—C171	118.3 (9)	C508—C513—O515	100 (5)
C144—C145—C146	116.6 (10)	C508—C513—O514	91 (3)
C144—C145—H145	121.7	O515—C513—O514	84 (3)
C146—C145—H145	121.7	C516—O514—C513	117 (3)
N141—C146—C145	123.4 (10)	O514—C516—H51D	109.5
N141—C146—H146	118.3	O514—C516—H51E	109.5
C145—C146—H146	118.3	H51D—C516—H51E	109.5
C156—N151—C152	118.8 (7)	O514—C516—H51F	109.5
C156—N151—Zn4	117.0 (6)	H51D—C516—H51F	109.5
C152—N151—Zn4	123.6 (6)	H51E—C516—H51F	109.5
N151—C152—C153	121.6 (8)	C65A—C601—C604	131 (2)
N151—C152—H152	119.2	C604—C601—C65B	117 (4)
C153—C152—H152	119.2	C65A—C601—C603^vii	134 (2)
C154—C153—C152	119.4 (8)	C604—C601—C603^vii	91.6 (16)
C154—C153—H153	120.3	C65B—C601—C603^vii	115 (3)
C152—C153—H153	120.3	C65A—C601—C602	114.6 (17)
C153—C154—C155	119.0 (8)	C604—C601—C602	89.3 (15)
C153—C154—C173	122.9 (7)	C65B—C601—C602	149 (3)
C155—C154—C173	118.2 (8)	C603^vii—C601—C602	77.2 (16)
C154—C155—C156	118.9 (9)	C604^vii—C602—C603	91.9 (16)
C154—C155—H155	120.6	C604^vii—C602—C601	91.8 (18)
C156—C155—H155	120.6	C603—C602—C601	79.4 (16)
N151—C156—C155	122.3 (9)	C604^vii—C602—H602	126.7
N151—C156—H156	118.8	C603—C602—H602	126.7
C155—C156—H156	118.8	C601—C602—H602	126.7
C162—N161—C166	119.0 (9)	C604—C603—C602	95.8 (19)
C162—N161—Zn3B^ii	124.8 (8)	C604—C603—C601^vii	98 (2)
C166—N161—Zn3B^ii	116.1 (9)	C602—C603—C601^vii	82.3 (16)
C162—N161—Zn3A^ii	117.0 (7)	C604—C603—H603	123.5
C166—N161—Zn3A^ii	123.9 (7)	C602—C603—H603	123.5
N161—C162—C163	123.0 (9)	C601^vii—C603—H603	123.5
N161—C162—H162	118.5	C603—C604—C602^vii	92 (3)
C163—C162—H162	118.5	C603—C604—C601	95 (2)
C162—C163—C164	116.9 (9)	C602^vii—C604—C601	92.2 (19)
C162—C163—H163	121.5	C603—C604—H604	122.9
C164—C163—H163	121.5	C602^vii—C604—H604	122.9
C165—C164—C163	119.1 (9)	C601—C604—H604	122.9
C165—C164—C175	121.4 (8)	O67A—C65A—O66A	126 (3)
C163—C164—C175	119.5 (8)	O67A—C65A—C601	129 (3)
C164—C165—C166	120.1 (9)	O66A—C65A—C601	105.0 (17)
C164—C165—H165	120.0	C65A—O66A—C68A	116 (2)
C166—C165—H165	120.0	O66A—C68A—H61A	109.5
N161—C166—C165	121.8 (10)	O66A—C68A—H61B	109.5
N161—C166—H166	119.1	H61A—C68A—H61B	109.5
C165—C166—H166	119.1	O66A—C68A—H61C	109.5
N176—C171—N172	126.6 (7)	H61A—C68A—H61C	109.5
N176—C171—C144	115.1 (7)	H61B—C68A—H61C	109.5
N172—C171—C144	118.1 (8)	O67B—C65B—O66B	123 (4)
C171—N172—C173	113.1 (7)	O67B—C65B—C601	134 (4)
N174—C173—N172	125.7 (7)	O66B—C65B—C601	101 (3)
N174—C173—C154	116.5 (7)	C65B—O66B—C68B	112 (3)
N172—C173—C154	117.7 (8)	O66B—C68B—H68A	109.5
C173—N174—C175	115.3 (7)	O66B—C68B—H68B	109.5
N174—C175—N176	125.1 (9)	H68A—C68B—H68B	109.5
N174—C175—C164	116.8 (7)	O66B—C68B—H68C	109.5
N176—C175—C164	118.0 (8)	H68A—C68B—H68C	109.5
C171—N176—C175	114.1 (7)	H68B—C68B—H68C	109.5
C202—N201—C206	118.9 (9)	C709—C701—C704	129 (3)
C202—N201—Zn4	122.2 (6)	C709—C701—C702	125 (2)
C206—N201—Zn4	118.4 (6)	C704—C701—C702	87.5 (19)
N201—C202—C203	122.0 (8)	C709—C701—C706	130 (2)
N201—C202—H202	119.0	C704—C701—C706	83.7 (19)
C203—C202—H202	119.0	C702—C701—C706	87 (2)
C204—C203—C202	119.2 (8)	C703—C702—C707	82 (2)
C204—C203—H203	120.4	C703—C702—C701	91.7 (15)
C202—C203—H203	120.4	C707—C702—C701	98 (2)
C203—C204—C205	117.4 (8)	C703—C702—H702	124.7
C203—C204—C231	121.3 (8)	C707—C702—H702	124.7
C205—C204—C231	121.3 (8)	C701—C702—H702	124.7
C206—C205—C204	121.2 (8)	C702—C703—C704	87.0 (19)
C206—C205—H205	119.4	C702—C703—C708	99.4 (18)
C204—C205—H205	119.4	C704—C703—C708	100 (2)
N201—C206—C205	121.3 (9)	C702—C703—H703	121.1
N201—C206—H206	119.4	C704—C703—H703	121.1
C205—C206—H206	119.4	C708—C703—H703	121.1
C216—N211—C212	117.8 (9)	C701—C704—C703	93.8 (18)
C216—N211—Zn5C	112.5 (10)	C701—C704—C705	93.9 (17)
C212—N211—Zn5C	128.5 (10)	C703—C704—C705	81.5 (19)
C216—N211—Zn5B	118.8 (9)	C701—C704—H704	125.3
C212—N211—Zn5B	122.8 (11)	C703—C704—H704	125.3
C216—N211—Zn5A	125.9 (8)	C705—C704—H704	125.3
C212—N211—Zn5A	113.4 (10)	C706—C705—C704	86.7 (19)
N211—C212—C213	122.7 (10)	C706—C705—C708	101.0 (19)
N211—C212—H212	118.7	C704—C705—C708	100.3 (17)
C213—C212—H212	118.7	C706—C705—H705	120.7
C212—C213—C214	118.8 (9)	C704—C705—H705	120.7
C212—C213—H213	120.6	C708—C705—H705	120.7
C214—C213—H213	120.6	C705—C706—C701	95.5 (18)
C215—C214—C213	119.0 (9)	C705—C706—C707	84.1 (19)
C215—C214—C235	118.7 (9)	C701—C706—C707	92.0 (18)
C213—C214—C235	122.3 (8)	C705—C706—H706	124.7
C216—C215—C214	118.7 (10)	C701—C706—H706	124.7
C216—C215—H215	120.7	C707—C706—H706	124.7
C214—C215—H215	120.7	C702—C707—C708	100.4 (19)
N211—C216—C215	123.1 (9)	C702—C707—C706	83 (2)
N211—C216—H216	118.5	C708—C707—C706	92.0 (18)
C215—C216—H216	118.5	C702—C707—H707	123.6
C226—N221—C222	118.7 (7)	C708—C707—H707	123.6
C226—N221—Zn6	119.2 (6)	C706—C707—H707	123.6
C222—N221—Zn6	122.0 (6)	C713—C708—C707	134 (3)
N221—C222—C223	122.5 (9)	C713—C708—C705	128 (3)
N221—C222—H222	118.8	C707—C708—C705	83 (2)
C223—C222—H222	118.8	C713—C708—C703	135 (3)
C222—C223—C224	119.5 (9)	C707—C708—C703	78 (2)
C222—C223—H223	120.2	C705—C708—C703	78 (2)
C224—C223—H223	120.2	O711—C709—O710	128 (4)
C223—C224—C225	119.0 (8)	O711—C709—C701	129 (4)
C223—C224—C233	122.1 (8)	O710—C709—C701	103 (2)
C225—C224—C233	118.8 (8)	C709—O710—C712	111 (2)
C226—C225—C224	117.2 (9)	O710—C712—H71A	109.5
C226—C225—H225	121.4	O710—C712—H71B	109.5
C224—C225—H225	121.4	H71A—C712—H71B	109.5
N221—C226—C225	123.0 (8)	O710—C712—H71C	109.5
N221—C226—H226	118.5	H71A—C712—H71C	109.5
C225—C226—H226	118.5	H71B—C712—H71C	109.5
N236—C231—N232	126.0 (8)	O715—C713—C708	129 (4)
N236—C231—C204	118.3 (7)	O715—C713—O714	115 (3)
N232—C231—C204	115.7 (7)	C708—C713—O714	109 (3)
C233—N232—C231	113.6 (7)	C713—O714—C716	114 (3)
N232—C233—N234	127.8 (7)	O714—C716—H71D	109.5
N232—C233—C224	115.3 (7)	O714—C716—H71E	109.5
N234—C233—C224	117.0 (7)	H71D—C716—H71E	109.5
C233—N234—C235	110.9 (7)	O714—C716—H71F	109.5
N236—C235—N234	128.0 (8)	H71D—C716—H71F	109.5
N236—C235—C214	116.6 (8)	H71E—C716—H71F	109.5
N234—C235—C214	115.5 (8)	C95A—C90A—C91A	109 (3)
C231—N236—C235	113.2 (7)	C95A—C90A—H90A	109.9
C246—N241—C242	118.8 (10)	C91A—C90A—H90A	109.9
C246—N241—Zn6	122.1 (6)	C95A—C90A—H90B	109.9
C242—N241—Zn6	119.0 (8)	C91A—C90A—H90B	109.9
N241—C242—C243	121.9 (11)	H90A—C90A—H90B	108.3
N241—C242—H242	119.1	C92A—C91A—C90A	100 (2)
C243—C242—H242	119.1	C92A—C91A—H91A	111.7
C242—C243—C244	118.9 (10)	C90A—C91A—H91A	111.7
C242—C243—H243	120.6	C92A—C91A—H91B	111.7
C244—C243—H243	120.6	C90A—C91A—H91B	111.7
C245—C244—C243	118.8 (10)	H91A—C91A—H91B	109.5
C245—C244—C271	120.8 (9)	C93A—C92A—C91A	101 (2)
C243—C244—C271	120.4 (8)	C93A—C92A—H92A	111.5
C244—C245—C246	119.3 (10)	C91A—C92A—H92A	111.5
C244—C245—H245	120.4	C93A—C92A—H92B	111.5
C246—C245—H245	120.4	C91A—C92A—H92B	111.6
N241—C246—C245	122.2 (9)	H92A—C92A—H92B	109.4
N241—C246—H246	118.9	C92A—C93A—C94A	110 (3)
C245—C246—H246	118.9	C92A—C93A—H93A	109.7
C256—N251—C252	117.0 (7)	C94A—C93A—H93A	109.7
C256—N251—Zn1^iii	118.8 (6)	C92A—C93A—H93B	109.7
C252—N251—Zn1^iii	123.4 (6)	C94A—C93A—H93B	109.7
N251—C252—C253	123.4 (9)	H93A—C93A—H93B	108.2
N251—C252—H252	118.3	C95A—C94A—C93A	101 (2)
C253—C252—H252	118.3	C95A—C94A—H94A	111.6
C252—C253—C254	119.5 (8)	C93A—C94A—H94A	111.6
C252—C253—H253	120.2	C95A—C94A—H94B	111.6
C254—C253—H253	120.2	C93A—C94A—H94B	111.6
C253—C254—C255	118.3 (7)	H94A—C94A—H94B	109.4
C253—C254—C273	122.1 (8)	C94A—C95A—C90A	102 (2)
C255—C254—C273	119.7 (8)	C94A—C95A—H95A	111.4
C256—C255—C254	117.6 (8)	C90A—C95A—H95A	111.4
C256—C255—H255	121.2	C94A—C95A—H95B	111.5
C254—C255—H255	121.2	C90A—C95A—H95B	111.4
N251—C256—C255	124.2 (8)	H95A—C95A—H95B	109.3
N251—C256—H256	117.9	C91B—C90B—C95B	110 (2)
C255—C256—H256	117.9	C91B—C90B—H90C	109.7
C266—N261—C262	118.3 (12)	C95B—C90B—H90C	109.7
C266—N261—Zn5C^iv	144.2 (14)	C91B—C90B—H90D	109.7
C262—N261—Zn5C^iv	97.5 (13)	C95B—C90B—H90D	109.7
C266—N261—Zn5B^iv	125.7 (15)	H90C—C90B—H90D	108.2
C262—N261—Zn5B^iv	116.0 (14)	C92B—C91B—C90B	114 (2)
C266—N261—Zn5A^iv	114.1 (14)	C92B—C91B—H91C	108.6
C262—N261—Zn5A^iv	127.2 (14)	C90B—C91B—H91C	108.6
N261—C262—C263	122.4 (14)	C92B—C91B—H91D	108.6
N261—C262—Zn5C^iv	52.0 (10)	C90B—C91B—H91D	108.6
C263—C262—Zn5C^iv	174.4 (16)	H91C—C91B—H91D	107.6
N261—C262—H262	118.8	C91B—C92B—C93B	114 (2)
C263—C262—H262	118.8	C91B—C92B—H92C	108.7
Zn5C^iv—C262—H262	66.8	C93B—C92B—H92C	108.7
C264—C263—C262	118.3 (16)	C91B—C92B—H92D	108.7
C264—C263—H263	120.9	C93B—C92B—H92D	108.7
C262—C263—H263	120.9	H92C—C92B—H92D	107.6
C265—C264—C263	118.9 (11)	C94B—C93B—C92B	100 (2)
C265—C264—C275	124.2 (9)	C94B—C93B—H93C	111.8
C263—C264—C275	116.5 (12)	C92B—C93B—H93C	111.8
C264—C265—C266	119.4 (11)	C94B—C93B—H93D	111.8
C264—C265—H265	120.3	C92B—C93B—H93D	111.8
C266—C265—H265	120.3	H93C—C93B—H93D	109.5
N261—C266—C265	122.6 (14)	C95B—C94B—C93B	105 (2)
N261—C266—H266	118.7	C95B—C94B—H94C	110.7
C265—C266—H266	118.7	C93B—C94B—H94C	110.7
N272—C271—N276	125.5 (8)	C95B—C94B—H94D	110.7
N272—C271—C244	117.6 (8)	C93B—C94B—H94D	110.7
N276—C271—C244	116.9 (7)	H94C—C94B—H94D	108.8
C273—N272—C271	114.4 (7)	C90B—C95B—C94B	106 (2)
N272—C273—N274	126.0 (7)	C90B—C95B—H95C	110.5
N272—C273—C254	116.6 (8)	C94B—C95B—H95C	110.5
N274—C273—C254	117.3 (8)	C90B—C95B—H95D	110.5
C273—N274—C275	113.7 (8)	C94B—C95B—H95D	110.5
N276—C275—N274	125.7 (8)	H95C—C95B—H95D	108.7
N276—C275—C264	117.7 (8)	C91E—C90E—C95E	105 (2)
N274—C275—C264	116.6 (9)	C91E—C90E—H90G	110.7
C275—N276—C271	114.7 (7)	C95E—C90E—H90G	110.7
N161^v—Zn3A—N121	96.3 (4)	C91E—C90E—H90H	110.7
N161^v—Zn3A—I32A	104.6 (3)	C95E—C90E—H90H	110.7
N121—Zn3A—I32A	111.1 (3)	H90G—C90E—H90H	108.8
N161^v—Zn3A—I31A	107.3 (3)	C90E—C91E—C92E	103 (2)
N121—Zn3A—I31A	108.4 (3)	C90E—C91E—H91G	111.3
I32A—Zn3A—I31A	125.0 (2)	C92E—C91E—H91G	111.3
N261^vi—Zn5A—N211	93.0 (11)	C90E—C91E—H91H	111.3
N261^vi—Zn5A—I51A	103.4 (10)	C92E—C91E—H91H	111.3
N211—Zn5A—I51A	100.7 (11)	H91G—C91E—H91H	109.2
N261^vi—Zn5A—I52A	113.4 (11)	C93E—C92E—C91E	107 (3)
N211—Zn5A—I52A	112.7 (9)	C93E—C92E—H92G	110.2
I51A—Zn5A—I52A	127.7 (10)	C91E—C92E—H92G	110.2
N121—Zn3B—N161^v	99.0 (7)	C93E—C92E—H92H	110.2
N121—Zn3B—I31B	101.4 (7)	C91E—C92E—H92H	110.2
N161^v—Zn3B—I31B	106.2 (6)	H92G—C92E—H92H	108.5
N121—Zn3B—I32B	114.2 (7)	C94E—C93E—C92E	107 (2)
N161^v—Zn3B—I32B	112.6 (7)	C94E—C93E—H93G	110.3
I31B—Zn3B—I32B	120.8 (6)	C92E—C93E—H93G	110.3
N211—Zn5B—N261^vi	95.6 (10)	C94E—C93E—H93H	110.3
N211—Zn5B—I52B	108.5 (11)	C92E—C93E—H93H	110.3
N261^vi—Zn5B—I52B	109.6 (12)	H93G—C93E—H93H	108.5
N211—Zn5B—I51B	101.7 (12)	C93E—C94E—C95E	102 (2)
N261^vi—Zn5B—I51B	105.2 (11)	C93E—C94E—H94G	111.4
I52B—Zn5B—I51B	130.6 (9)	C95E—C94E—H94G	111.4
N211—Zn5C—N261^vi	101.8 (10)	C93E—C94E—H94H	111.4
N211—Zn5C—I52C	99.8 (10)	C95E—C94E—H94H	111.4
N261^vi—Zn5C—I52C	101.1 (10)	H94G—C94E—H94H	109.2
N211—Zn5C—C262^vi	98.1 (9)	C94E—C95E—C90E	107 (3)
N261^vi—Zn5C—C262^vi	30.5 (6)	C94E—C95E—H95G	110.2
I52C—Zn5C—C262^vi	131.1 (11)	C90E—C95E—H95G	110.2
N211—Zn5C—I51C	112.4 (10)	C94E—C95E—H95H	110.2
N261^vi—Zn5C—I51C	114.8 (10)	C90E—C95E—H95H	110.2
I52C—Zn5C—I51C	123.8 (8)	H95G—C95E—H95H	108.5
C262^vi—Zn5C—I51C	89.3 (7)	C95D—C90D—C91D	107 (2)
C309—C301—C306	120.6 (19)	C95D—C90D—H90K	110.3
C309—C301—C302	137 (2)	C91D—C90D—H90K	110.3
C306—C301—C302	88.2 (15)	C95D—C90D—H90L	110.3
C309—C301—C304	122 (2)	C91D—C90D—H90L	110.3
C306—C301—C304	87.7 (14)	H90K—C90D—H90L	108.6
C302—C301—C304	87.7 (15)	C92D—C91D—C90D	104 (2)
C307—C302—C301	92.0 (13)	C92D—C91D—H91K	110.9
C307—C302—C303	91.5 (13)	C90D—C91D—H91K	110.9
C301—C302—C303	90.5 (12)	C92D—C91D—H91L	110.9
C307—C302—H302	124.3	C90D—C91D—H91L	110.9
C301—C302—H302	124.3	H91K—C91D—H91L	109.0
C303—C302—H302	124.3	C91D—C92D—C93D	111 (3)
C304—C303—C308	87.0 (13)	C91D—C92D—H92K	109.5
C304—C303—C302	90.6 (15)	C93D—C92D—H92K	109.5
C308—C303—C302	87.7 (12)	C91D—C92D—H92L	109.5
C304—C303—H303	126.3	C93D—C92D—H92L	109.5
C308—C303—H303	126.3	H92K—C92D—H92L	108.1
C302—C303—H303	126.3	C94D—C93D—C92D	109 (2)
C303—C304—C305	93.1 (14)	C94D—C93D—H93K	109.9
C303—C304—C301	91.0 (12)	C92D—C93D—H93K	109.9
C305—C304—C301	89.0 (13)	C94D—C93D—H93L	109.9
C303—C304—H304	124.5	C92D—C93D—H93L	109.9
C305—C304—H304	124.5	H93K—C93D—H93L	108.3
C301—C304—H304	124.5	C93D—C94D—C95D	105 (2)
C308—C305—C306	91.2 (14)	C93D—C94D—H94K	110.8
C308—C305—C304	87.1 (13)	C95D—C94D—H94K	110.8
C306—C305—C304	90.5 (14)	C93D—C94D—H94L	110.8
C308—C305—H305	125.5	C95D—C94D—H94L	110.8
C306—C305—H305	125.5	H94K—C94D—H94L	108.9
C304—C305—H305	125.5	C90D—C95D—C94D	106 (3)
C301—C306—C305	92.7 (14)	C90D—C95D—H95K	110.6
C301—C306—C307	91.7 (13)	C94D—C95D—H95K	110.6
C305—C306—C307	89.9 (18)	C90D—C95D—H95L	110.6
C301—C306—H306	124.3	C94D—C95D—H95L	110.6
C305—C306—H306	124.3	H95K—C95D—H95L	108.7
C307—C306—H306	124.3	C91C—C90C—C95C	110 (3)
C302—C307—C308	89.1 (13)	C91C—C90C—H90E	109.7
C302—C307—C306	88.1 (13)	C95C—C90C—H90E	109.7
C308—C307—C306	88.1 (14)	C91C—C90C—H90F	109.7
C302—C307—H307	126.3	C95C—C90C—H90F	109.7
C308—C307—H307	126.3	H90E—C90C—H90F	108.2
C306—C307—H307	126.3	C90C—C91C—C92C	111 (3)
C313—C308—C305	121.0 (18)	C90C—C91C—H91E	109.5
C313—C308—C303	125 (2)	C92C—C91C—H91E	109.5
C305—C308—C303	92.8 (15)	C90C—C91C—H91F	109.5
C313—C308—C307	125.7 (18)	C92C—C91C—H91F	109.5
C305—C308—C307	90.6 (18)	H91E—C91C—H91F	108.0
C303—C308—C307	91.6 (13)	C93C—C92C—C91C	110 (3)
O311—C309—O310	115 (3)	C93C—C92C—H92E	109.6
O311—C309—C301	138 (4)	C91C—C92C—H92E	109.6
O310—C309—C301	107 (3)	C93C—C92C—H92F	109.6
C309—O310—C312	107 (2)	C91C—C92C—H92F	109.6
O310—C312—H31A	109.5	H92E—C92C—H92F	108.1
O310—C312—H31B	109.5	C92C—C93C—C94C	110 (3)
H31A—C312—H31B	109.5	C92C—C93C—H93E	109.6
O310—C312—H31C	109.5	C94C—C93C—H93E	109.6
H31A—C312—H31C	109.5	C92C—C93C—H93F	109.6
H31B—C312—H31C	109.5	C94C—C93C—H93F	109.6
O315—C313—O314	121 (3)	H93E—C93C—H93F	108.1
O315—C313—C308	127 (3)	C95C—C94C—C93C	109 (3)
O314—C313—C308	111.0 (17)	C95C—C94C—H94E	109.8
C313—O314—C316	116.7 (18)	C93C—C94C—H94E	109.8
O314—C316—H31D	109.5	C95C—C94C—H94F	109.8
O314—C316—H31E	109.5	C93C—C94C—H94F	109.8
H31D—C316—H31E	109.5	H94E—C94C—H94F	108.3
O314—C316—H31F	109.5	C94C—C95C—C90C	109 (3)
H31D—C316—H31F	109.5	C94C—C95C—H95E	109.9
H31E—C316—H31F	109.5	C90C—C95C—H95E	109.9
C409—C401—C404	129 (3)	C94C—C95C—H95F	109.9
C409—C401—C402	123 (2)	C90C—C95C—H95F	109.9
C404—C401—C402	88 (2)	H95E—C95C—H95F	108.3
C106—N101—C102—C103	0.9 (16)	C307—C308—C313—O314	90 (3)
Zn1—N101—C102—C103	179.9 (9)	O315—C313—O314—C316	−3 (3)
N101—C102—C103—C104	−2.3 (17)	C308—C313—O314—C316	−177.5 (16)
C102—C103—C104—C105	1.7 (16)	C409—C401—C402—C403	−141 (3)
C102—C103—C104—C131	−179.0 (9)	C404—C401—C402—C403	−4 (2)
C103—C104—C105—C106	0.0 (15)	C406—C401—C402—C403	81 (2)
C131—C104—C105—C106	−179.3 (9)	C409—C401—C402—C407	136 (3)
C102—N101—C106—C105	1.0 (15)	C404—C401—C402—C407	−87 (2)
Zn1—N101—C106—C105	−178.0 (8)	C406—C401—C402—C407	−2 (2)
C104—C105—C106—N101	−1.4 (16)	C407—C402—C403—C404	99 (2)
C116—N111—C112—C113	−1.9 (15)	C401—C402—C403—C404	3 (2)
Zn2—N111—C112—C113	174.1 (7)	C407—C402—C403—C408	−1 (2)
N111—C112—C113—C114	2.1 (15)	C401—C402—C403—C408	−96 (2)
C112—C113—C114—C115	−1.7 (14)	C409—C401—C404—C403	136 (3)
C112—C113—C114—C133	−178.2 (9)	C402—C401—C404—C403	3 (2)
C113—C114—C115—C116	1.3 (15)	C406—C401—C404—C403	−86 (2)
C133—C114—C115—C116	177.8 (9)	C409—C401—C404—C405	−142 (3)
C112—N111—C116—C115	1.5 (15)	C402—C401—C404—C405	85 (2)
Zn2—N111—C116—C115	−174.7 (8)	C406—C401—C404—C405	−4 (2)
C114—C115—C116—N111	−1.2 (16)	C402—C403—C404—C401	−4 (2)
C126—N121—C122—C123	0.0 (19)	C408—C403—C404—C401	95 (2)
Zn3B—N121—C122—C123	−172.0 (11)	C402—C403—C404—C405	−96 (2)
Zn3A—N121—C122—C123	−171.5 (11)	C408—C403—C404—C405	2 (2)
N121—C122—C123—C124	2 (2)	C401—C404—C405—C406	5 (2)
C122—C123—C124—C125	−2.4 (19)	C403—C404—C405—C406	97 (2)
C122—C123—C124—C135	−178.2 (11)	C401—C404—C405—C408	−94 (2)
C123—C124—C125—C126	1.3 (16)	C403—C404—C405—C408	−2 (2)
C135—C124—C125—C126	177.1 (9)	C404—C405—C406—C401	−4 (2)
C122—N121—C126—C125	−1.1 (18)	C408—C405—C406—C401	95 (2)
Zn3B—N121—C126—C125	171.8 (10)	C404—C405—C406—C407	−93.5 (19)
Zn3A—N121—C126—C125	169.6 (8)	C408—C405—C406—C407	6 (2)
C124—C125—C126—N121	0.4 (18)	C409—C401—C406—C405	142 (3)
C105—C104—C131—N132	−10.9 (14)	C404—C401—C406—C405	5 (2)
C103—C104—C131—N132	169.9 (9)	C402—C401—C406—C405	−84 (2)
C105—C104—C131—N136	163.7 (9)	C409—C401—C406—C407	−132 (3)
C103—C104—C131—N136	−15.5 (13)	C404—C401—C406—C407	90.1 (19)
N136—C131—N132—C133	9.9 (13)	C402—C401—C406—C407	1.7 (19)
C104—C131—N132—C133	−176.1 (8)	C403—C402—C407—C408	1 (2)
C131—N132—C133—N134	−9.3 (13)	C401—C402—C407—C408	91 (2)
C131—N132—C133—C114	171.6 (8)	C403—C402—C407—C406	−88.6 (18)
C113—C114—C133—N134	−172.1 (8)	C401—C402—C407—C406	1.7 (19)
C115—C114—C133—N134	11.5 (13)	C405—C406—C407—C402	93 (2)
C113—C114—C133—N132	6.9 (13)	C401—C406—C407—C402	−1.7 (19)
C115—C114—C133—N132	−169.4 (9)	C405—C406—C407—C408	−6 (2)
N132—C133—N134—C135	1.7 (13)	C401—C406—C407—C408	−100.9 (19)
C114—C133—N134—C135	−179.3 (8)	C402—C407—C408—C413	151 (4)
C133—N134—C135—N136	6.7 (13)	C406—C407—C408—C413	−123 (4)
C133—N134—C135—C124	−170.4 (8)	C402—C407—C408—C405	−80 (2)
C123—C124—C135—N134	170.8 (10)	C406—C407—C408—C405	5.4 (19)
C125—C124—C135—N134	−4.9 (14)	C402—C407—C408—C403	−1 (2)
C123—C124—C135—N136	−6.5 (14)	C406—C407—C408—C403	84.7 (19)
C125—C124—C135—N136	177.8 (9)	C406—C405—C408—C413	122 (3)
N132—C131—N136—C135	−2.7 (13)	C404—C405—C408—C413	−149 (3)
C104—C131—N136—C135	−176.8 (8)	C406—C405—C408—C407	−6 (2)
N134—C135—N136—C131	−6.3 (14)	C404—C405—C408—C407	82 (2)
C124—C135—N136—C131	170.9 (8)	C406—C405—C408—C403	−87 (2)
C146—N141—C142—C143	−2.0 (13)	C404—C405—C408—C403	2 (2)
Zn2—N141—C142—C143	179.4 (6)	C402—C403—C408—C413	−137 (5)
N141—C142—C143—C144	−1.1 (13)	C404—C403—C408—C413	134 (5)
C142—C143—C144—C145	3.3 (13)	C402—C403—C408—C407	1 (2)
C142—C143—C144—C171	179.0 (7)	C404—C403—C408—C407	−88 (2)
C143—C144—C145—C146	−2.4 (14)	C402—C403—C408—C405	87 (2)
C171—C144—C145—C146	−178.2 (9)	C404—C403—C408—C405	−2 (2)
C142—N141—C146—C145	3.0 (16)	C404—C401—C409—O411	−138 (6)
Zn2—N141—C146—C145	−178.3 (9)	C402—C401—C409—O411	−19 (7)
C144—C145—C146—N141	−0.8 (17)	C406—C401—C409—O411	101 (6)
C156—N151—C152—C153	1.6 (13)	C404—C401—C409—O410	54 (4)
Zn4—N151—C152—C153	−168.7 (6)	C402—C401—C409—O410	172 (3)
N151—C152—C153—C154	1.3 (12)	C406—C401—C409—O410	−67 (4)
C152—C153—C154—C155	−3.3 (12)	O411—C409—O410—C412	1 (8)
C152—C153—C154—C173	177.1 (8)	C401—C409—O410—C412	168 (3)
C153—C154—C155—C156	2.4 (15)	C407—C408—C413—O415	3 (7)
C173—C154—C155—C156	−177.9 (10)	C405—C408—C413—O415	−106 (5)
C152—N151—C156—C155	−2.5 (16)	C403—C408—C413—O415	129 (5)
Zn4—N151—C156—C155	168.4 (9)	C407—C408—C413—O414	−169 (3)
C154—C155—C156—N151	0.5 (18)	C405—C408—C413—O414	81 (4)
C166—N161—C162—C163	0.1 (15)	C403—C408—C413—O414	−43 (7)
Zn3B^ii—N161—C162—C163	176.2 (9)	O415—C413—O414—C416	4 (6)
Zn3A^ii—N161—C162—C163	−176.2 (8)	C408—C413—O414—C416	177 (3)
N161—C162—C163—C164	2.4 (15)	C509—C501—C502—C507	150 (6)
C162—C163—C164—C165	−3.8 (14)	C504—C501—C502—C507	−90 (3)
C162—C163—C164—C175	175.4 (8)	C506—C501—C502—C507	5 (3)
C163—C164—C165—C166	2.8 (14)	C509—C501—C502—C503	−123 (6)
C175—C164—C165—C166	−176.4 (8)	C504—C501—C502—C503	−3 (3)
C162—N161—C166—C165	−1.4 (14)	C506—C501—C502—C503	93 (3)
Zn3B^ii—N161—C166—C165	−177.8 (9)	C507—C502—C503—C508	−6 (3)
Zn3A^ii—N161—C166—C165	174.7 (7)	C501—C502—C503—C508	−96 (3)
C164—C165—C166—N161	−0.1 (15)	C507—C502—C503—C504	92 (3)
C143—C144—C171—N176	156.4 (8)	C501—C502—C503—C504	3 (2)
C145—C144—C171—N176	−27.9 (11)	C509—C501—C504—C503	139 (3)
C143—C144—C171—N172	−28.4 (12)	C502—C501—C504—C503	3 (3)
C145—C144—C171—N172	147.3 (9)	C506—C501—C504—C503	−88 (3)
N176—C171—N172—C173	1.4 (12)	C509—C501—C504—C505	−131 (4)
C144—C171—N172—C173	−173.2 (7)	C502—C501—C504—C505	93 (3)
C171—N172—C173—N174	0.1 (12)	C506—C501—C504—C505	2 (3)
C171—N172—C173—C154	176.5 (7)	C508—C503—C504—C501	86 (3)
C153—C154—C173—N174	176.9 (7)	C502—C503—C504—C501	−3 (3)
C155—C154—C173—N174	−2.8 (12)	C508—C503—C504—C505	−1 (4)
C153—C154—C173—N172	0.1 (12)	C502—C503—C504—C505	−90 (3)
C155—C154—C173—N172	−179.5 (8)	C501—C504—C505—C506	−2 (3)
N172—C173—N174—C175	−0.6 (12)	C503—C504—C505—C506	91 (4)
C154—C173—N174—C175	−177.0 (8)	C501—C504—C505—C508	−92 (3)
C173—N174—C175—N176	−0.4 (13)	C503—C504—C505—C508	1 (3)
C173—N174—C175—C164	174.8 (7)	C504—C505—C506—C507	−84 (3)
C165—C164—C175—N174	22.0 (12)	C508—C505—C506—C507	1 (2)
C163—C164—C175—N174	−157.1 (9)	C504—C505—C506—C501	2 (3)
C165—C164—C175—N176	−162.4 (9)	C508—C505—C506—C501	86 (3)
C163—C164—C175—N176	18.5 (12)	C509—C501—C506—C505	116 (6)
N172—C171—N176—C175	−2.2 (12)	C504—C501—C506—C505	−2 (3)
C144—C171—N176—C175	172.5 (8)	C502—C501—C506—C505	−99 (4)
N174—C175—N176—C171	1.7 (13)	C509—C501—C506—C507	−151 (6)
C164—C175—N176—C171	−173.5 (7)	C504—C501—C506—C507	92 (3)
C206—N201—C202—C203	−1.5 (17)	C502—C501—C506—C507	−5 (3)
Zn4—N201—C202—C203	170.0 (8)	C501—C502—C507—C506	−5 (4)
N201—C202—C203—C204	2.5 (17)	C503—C502—C507—C506	−90 (3)
C202—C203—C204—C205	−1.5 (16)	C501—C502—C507—C508	90 (3)
C202—C203—C204—C231	178.4 (9)	C503—C502—C507—C508	6 (3)
C203—C204—C205—C206	−0.4 (19)	C505—C506—C507—C502	90 (3)
C231—C204—C205—C206	179.7 (12)	C501—C506—C507—C502	5 (3)
C202—N201—C206—C205	0 (2)	C505—C506—C507—C508	−1 (3)
Zn4—N201—C206—C205	−172.2 (11)	C501—C506—C507—C508	−85 (3)
C204—C205—C206—N201	1 (2)	C504—C503—C508—C513	134 (4)
C216—N211—C212—C213	−1 (2)	C502—C503—C508—C513	−141 (3)
Zn5C—N211—C212—C213	−167.4 (13)	C504—C503—C508—C507	−80 (4)
Zn5B—N211—C212—C213	170.4 (13)	C502—C503—C508—C507	6 (3)
Zn5A—N211—C212—C213	161.0 (13)	C504—C503—C508—C505	1 (3)
N211—C212—C213—C214	−1 (2)	C502—C503—C508—C505	87 (3)
C212—C213—C214—C215	1.8 (17)	C502—C507—C508—C503	−7 (3)
C212—C213—C214—C235	−176.1 (11)	C506—C507—C508—C503	87 (3)
C213—C214—C215—C216	−1.3 (18)	C502—C507—C508—C513	96 (6)
C235—C214—C215—C216	176.6 (11)	C506—C507—C508—C513	−171 (5)
C212—N211—C216—C215	1 (2)	C502—C507—C508—C505	−93 (3)
Zn5C—N211—C216—C215	169.9 (12)	C506—C507—C508—C505	1 (2)
Zn5B—N211—C216—C215	−170.3 (13)	C506—C505—C508—C503	−94 (3)
Zn5A—N211—C216—C215	−158.0 (13)	C504—C505—C508—C503	−1 (3)
C214—C215—C216—N211	0 (2)	C506—C505—C508—C513	173 (4)
C226—N221—C222—C223	−0.4 (16)	C504—C505—C508—C513	−94 (5)
Zn6—N221—C222—C223	175.9 (7)	C506—C505—C508—C507	−1 (2)
N221—C222—C223—C224	−1.3 (16)	C504—C505—C508—C507	93 (3)
C222—C223—C224—C225	2.2 (14)	C504—C501—C509—O511	108 (6)
C222—C223—C224—C233	−173.2 (9)	C502—C501—C509—O511	−137 (5)
C223—C224—C225—C226	−1.3 (14)	C506—C501—C509—O511	−4 (10)
C233—C224—C225—C226	174.2 (8)	C504—C501—C509—O510	−127 (4)
C222—N221—C226—C225	1.3 (16)	C502—C501—C509—O510	−11 (8)
Zn6—N221—C226—C225	−175.1 (8)	C506—C501—C509—O510	121 (5)
C224—C225—C226—N221	−0.4 (16)	C501—C509—O510—C512	−174 (4)
C203—C204—C231—N236	6.3 (14)	O511—C509—O510—C512	−30 (5)
C205—C204—C231—N236	−173.7 (10)	C503—C508—C513—O515	−143 (4)
C203—C204—C231—N232	−174.5 (9)	C507—C508—C513—O515	115 (6)
C205—C204—C231—N232	5.5 (14)	C505—C508—C513—O515	−53 (5)
N236—C231—N232—C233	−3.1 (13)	C503—C508—C513—O514	133 (3)
C204—C231—N232—C233	177.8 (8)	C507—C508—C513—O514	31 (7)
C231—N232—C233—N234	6.2 (13)	C505—C508—C513—O514	−137 (3)
C231—N232—C233—C224	−173.5 (7)	C508—C513—O514—C516	161 (4)
C223—C224—C233—N232	173.2 (8)	O515—C513—O514—C516	61 (5)
C225—C224—C233—N232	−2.2 (12)	C65A—C601—C602—C604^vii	136 (2)
C223—C224—C233—N234	−6.6 (13)	C604—C601—C602—C604^vii	−87.9 (19)
C225—C224—C233—N234	178.1 (8)	C65B—C601—C602—C604^vii	121 (6)
N232—C233—N234—C235	−2.9 (13)	C603^vii—C601—C602—C604^vii	4.0 (16)
C224—C233—N234—C235	176.7 (7)	C65A—C601—C602—C603	−132 (2)
C233—N234—C235—N236	−4.1 (13)	C604—C601—C602—C603	3.7 (17)
C233—N234—C235—C214	176.0 (8)	C65B—C601—C602—C603	−148 (6)
C215—C214—C235—N236	17.8 (14)	C603^vii—C601—C602—C603	95.5 (15)
C213—C214—C235—N236	−164.3 (10)	C604^vii—C602—C603—C604	87 (3)
C215—C214—C235—N234	−162.4 (9)	C601—C602—C603—C604	−4.1 (19)
C213—C214—C235—N234	15.5 (14)	C604^vii—C602—C603—C601^vii	−10.3 (17)
N232—C231—N236—C235	−2.6 (14)	C601—C602—C603—C601^vii	−101.7 (15)
C204—C231—N236—C235	176.5 (8)	C602—C603—C604—C602^vii	−87.9 (17)
N234—C235—N236—C231	6.6 (14)	C601^vii—C603—C604—C602^vii	−5 (2)
C214—C235—N236—C231	−173.5 (8)	C602—C603—C604—C601	5 (2)
C246—N241—C242—C243	−2 (2)	C601^vii—C603—C604—C601	87.6 (18)
Zn6—N241—C242—C243	−179.7 (11)	C65A—C601—C604—C603	118 (3)
N241—C242—C243—C244	3 (2)	C65B—C601—C604—C603	160 (3)
C242—C243—C244—C245	−2.9 (18)	C603^vii—C601—C604—C603	−82 (2)
C242—C243—C244—C271	178.0 (11)	C602—C601—C604—C603	−4 (2)
C243—C244—C245—C246	1.6 (15)	C65A—C601—C604—C602^vii	−149 (2)
C271—C244—C245—C246	−179.3 (8)	C65B—C601—C604—C602^vii	−108 (3)
C242—N241—C246—C245	0.6 (17)	C603^vii—C601—C604—C602^vii	11.1 (19)
Zn6—N241—C246—C245	178.2 (8)	C602—C601—C604—C602^vii	88.3 (19)
C244—C245—C246—N241	−0.4 (16)	C604—C601—C65A—O67A	−117 (4)
C256—N251—C252—C253	−2.0 (12)	C603^vii—C601—C65A—O67A	91 (4)
Zn1^iii—N251—C252—C253	167.9 (6)	C602—C601—C65A—O67A	−5 (4)
N251—C252—C253—C254	1.1 (13)	C604—C601—C65A—O66A	64 (3)
C252—C253—C254—C255	1.2 (11)	C603^vii—C601—C65A—O66A	−87 (4)
C252—C253—C254—C273	−178.5 (8)	C602—C601—C65A—O66A	177 (2)
C253—C254—C255—C256	−2.4 (12)	O67A—C65A—O66A—C68A	11 (5)
C273—C254—C255—C256	177.3 (8)	C601—C65A—O66A—C68A	−171 (3)
C252—N251—C256—C255	0.7 (12)	C604—C601—C65B—O67B	80 (10)
Zn1^iii—N251—C256—C255	−169.8 (7)	C603^vii—C601—C65B—O67B	−26 (11)
C254—C255—C256—N251	1.5 (13)	C602—C601—C65B—O67B	−133 (7)
C266—N261—C262—C263	1 (3)	C604—C601—C65B—O66B	−113 (5)
Zn5C^iv—N261—C262—C263	−179.8 (18)	C603^vii—C601—C65B—O66B	141 (4)
Zn5B^iv—N261—C262—C263	−177.9 (15)	C602—C601—C65B—O66B	35 (10)
Zn5A^iv—N261—C262—C263	−171.2 (14)	O67B—C65B—O66B—C68B	−16 (11)
C266—N261—C262—Zn5C^iv	−179.0 (16)	C601—C65B—O66B—C68B	175 (4)
N261—C262—C263—C264	−3 (3)	C709—C701—C702—C703	−140 (2)
C262—C263—C264—C265	4 (2)	C704—C701—C702—C703	−2 (2)
C262—C263—C264—C275	177.0 (13)	C706—C701—C702—C703	81.8 (17)
C263—C264—C265—C266	−3.6 (16)	C709—C701—C702—C707	138 (3)
C275—C264—C265—C266	−175.7 (8)	C704—C701—C702—C707	−84 (2)
C262—N261—C266—C265	−0.4 (19)	C706—C701—C702—C707	0.0 (19)
Zn5C^iv—N261—C266—C265	−178.7 (14)	C707—C702—C703—C704	100 (2)
Zn5B^iv—N261—C266—C265	178.6 (10)	C701—C702—C703—C704	2 (2)
Zn5A^iv—N261—C266—C265	173.0 (9)	C707—C702—C703—C708	0 (2)
C264—C265—C266—N261	1.6 (15)	C701—C702—C703—C708	−98 (2)
C245—C244—C271—N272	−176.8 (8)	C709—C701—C704—C703	137 (3)
C243—C244—C271—N272	2.3 (12)	C702—C701—C704—C703	2 (2)
C245—C244—C271—N276	4.9 (11)	C706—C701—C704—C703	−85 (2)
C243—C244—C271—N276	−176.0 (10)	C709—C701—C704—C705	−141 (3)
N276—C271—N272—C273	−1.2 (11)	C702—C701—C704—C705	83.6 (18)
C244—C271—N272—C273	−179.3 (6)	C706—C701—C704—C705	−3.3 (18)
C271—N272—C273—N274	0.8 (11)	C702—C703—C704—C701	−2 (2)
C271—N272—C273—C254	175.7 (7)	C708—C703—C704—C701	97 (2)
C253—C254—C273—N272	−173.6 (7)	C702—C703—C704—C705	−95.4 (16)
C255—C254—C273—N272	6.7 (11)	C708—C703—C704—C705	4 (2)
C253—C254—C273—N274	1.7 (11)	C701—C704—C705—C706	3.6 (19)
C255—C254—C273—N274	−177.9 (7)	C703—C704—C705—C706	96.9 (18)
N272—C273—N274—C275	−0.1 (11)	C701—C704—C705—C708	−97 (2)
C254—C273—N274—C275	−174.9 (7)	C703—C704—C705—C708	−4 (2)
C273—N274—C275—N276	−0.4 (11)	C704—C705—C706—C701	−3.5 (19)
C273—N274—C275—C264	177.3 (7)	C708—C705—C706—C701	96 (2)
C265—C264—C275—N276	−163.0 (8)	C704—C705—C706—C707	−95.0 (17)
C263—C264—C275—N276	24.7 (13)	C708—C705—C706—C707	5 (2)
C265—C264—C275—N274	19.1 (12)	C709—C701—C706—C705	141 (3)
C263—C264—C275—N274	−153.2 (10)	C704—C701—C706—C705	4 (2)
N274—C275—N276—C271	0.1 (11)	C702—C701—C706—C705	−84.2 (19)
C264—C275—N276—C271	−177.6 (7)	C709—C701—C706—C707	−135 (3)
N272—C271—N276—C275	0.8 (11)	C704—C701—C706—C707	87.9 (18)
C244—C271—N276—C275	178.9 (7)	C702—C701—C706—C707	0.0 (17)
C309—C301—C302—C307	−135 (3)	C703—C702—C707—C708	0 (2)
C306—C301—C302—C307	0.7 (16)	C701—C702—C707—C708	91 (2)
C304—C301—C302—C307	88.5 (13)	C703—C702—C707—C706	−90.6 (16)
C309—C301—C302—C303	133 (3)	C701—C702—C707—C706	0.0 (18)
C306—C301—C302—C303	−90.9 (14)	C705—C706—C707—C702	95.3 (19)
C304—C301—C302—C303	−3.1 (11)	C701—C706—C707—C702	0.0 (18)
C307—C302—C303—C304	−88.7 (13)	C705—C706—C707—C708	−5 (2)
C301—C302—C303—C304	3.3 (12)	C701—C706—C707—C708	−100.2 (18)
C307—C302—C303—C308	−1.8 (15)	C702—C707—C708—C713	144 (4)
C301—C302—C303—C308	90.2 (14)	C706—C707—C708—C713	−133 (4)
C308—C303—C304—C305	−1.8 (15)	C702—C707—C708—C705	−79 (2)
C302—C303—C304—C305	85.9 (13)	C706—C707—C708—C705	4.4 (18)
C308—C303—C304—C301	−90.9 (13)	C702—C707—C708—C703	0 (2)
C302—C303—C304—C301	−3.2 (12)	C706—C707—C708—C703	83.3 (18)
C309—C301—C304—C303	−143.4 (18)	C706—C705—C708—C713	137 (4)
C306—C301—C304—C303	91.5 (14)	C704—C705—C708—C713	−135 (4)
C302—C301—C304—C303	3.2 (12)	C706—C705—C708—C707	−5 (2)
C309—C301—C304—C305	124 (2)	C704—C705—C708—C707	83.3 (19)
C306—C301—C304—C305	−1.6 (16)	C706—C705—C708—C703	−85 (2)
C302—C301—C304—C305	−89.9 (13)	C704—C705—C708—C703	3.6 (19)
C303—C304—C305—C308	1.8 (15)	C702—C703—C708—C713	−143 (4)
C301—C304—C305—C308	92.7 (14)	C704—C703—C708—C713	128 (4)
C303—C304—C305—C306	−89.4 (16)	C702—C703—C708—C707	0 (2)
C301—C304—C305—C306	1.6 (16)	C704—C703—C708—C707	−88 (2)
C309—C301—C306—C305	−124 (3)	C702—C703—C708—C705	85.0 (18)
C302—C301—C306—C305	89.3 (17)	C704—C703—C708—C705	−3.6 (19)
C304—C301—C306—C305	1.6 (16)	C704—C701—C709—O711	−139 (4)
C309—C301—C306—C307	146 (3)	C702—C701—C709—O711	−19 (5)
C302—C301—C306—C307	−0.6 (15)	C706—C701—C709—O711	101 (4)
C304—C301—C306—C307	−88.4 (16)	C704—C701—C709—O710	47 (3)
C308—C305—C306—C301	−88.7 (16)	C702—C701—C709—O710	168 (2)
C304—C305—C306—C301	−1.7 (17)	C706—C701—C709—O710	−72 (3)
C308—C305—C306—C307	2.9 (13)	O711—C709—O710—C712	2 (5)
C304—C305—C306—C307	90.0 (14)	C701—C709—O710—C712	175 (2)
C301—C302—C307—C308	−88.8 (16)	C707—C708—C713—O715	65 (5)
C303—C302—C307—C308	1.8 (15)	C705—C708—C713—O715	−56 (6)
C301—C302—C307—C306	−0.6 (15)	C703—C708—C713—O715	−169 (3)
C303—C302—C307—C306	89.9 (14)	C707—C708—C713—O714	−83 (5)
C301—C306—C307—C302	0.6 (16)	C705—C708—C713—O714	156 (3)
C305—C306—C307—C302	−92.0 (14)	C703—C708—C713—O714	43 (5)
C301—C306—C307—C308	89.8 (14)	O715—C713—O714—C716	16 (5)
C305—C306—C307—C308	−2.9 (13)	C708—C713—O714—C716	169 (4)
C306—C305—C308—C313	−136.5 (19)	C95A—C90A—C91A—C92A	86 (4)
C304—C305—C308—C313	133.1 (19)	C90A—C91A—C92A—C93A	−24 (5)
C306—C305—C308—C303	88.7 (14)	C91A—C92A—C93A—C94A	−52 (6)
C304—C305—C308—C303	−1.8 (15)	C92A—C93A—C94A—C95A	86 (4)
C306—C305—C308—C307	−3.0 (13)	C93A—C94A—C95A—C90A	−23 (6)
C304—C305—C308—C307	−93.4 (13)	C91A—C90A—C95A—C94A	−53 (6)
C304—C303—C308—C313	−130 (2)	C95B—C90B—C91B—C92B	−46 (4)
C302—C303—C308—C313	139 (2)	C90B—C91B—C92B—C93B	49 (5)
C304—C303—C308—C305	1.8 (15)	C91B—C92B—C93B—C94B	−60 (4)
C302—C303—C308—C305	−89.0 (14)	C92B—C93B—C94B—C95B	73 (3)
C304—C303—C308—C307	92.5 (17)	C91B—C90B—C95B—C94B	58 (4)
C302—C303—C308—C307	1.7 (15)	C93B—C94B—C95B—C90B	−76 (3)
C302—C307—C308—C313	−139 (2)	C95E—C90E—C91E—C92E	16 (6)
C306—C307—C308—C313	133 (2)	C90E—C91E—C92E—C93E	56 (6)
C302—C307—C308—C305	91.0 (14)	C91E—C92E—C93E—C94E	−79 (4)
C306—C307—C308—C305	2.9 (13)	C92E—C93E—C94E—C95E	16 (6)
C302—C307—C308—C303	−1.8 (16)	C93E—C94E—C95E—C90E	58 (5)
C306—C307—C308—C303	−90.0 (14)	C91E—C90E—C95E—C94E	−79 (5)
C306—C301—C309—O311	73 (5)	C95D—C90D—C91D—C92D	26 (6)
C302—C301—C309—O311	−162 (3)	C90D—C91D—C92D—C93D	46 (6)
C304—C301—C309—O311	−35 (5)	C91D—C92D—C93D—C94D	−74 (5)
C306—C301—C309—O310	−108 (2)	C92D—C93D—C94D—C95D	18 (6)
C302—C301—C309—O310	18 (4)	C91D—C90D—C95D—C94D	−80 (4)
C304—C301—C309—O310	144.2 (17)	C93D—C94D—C95D—C90D	52 (5)
O311—C309—O310—C312	−2 (3)	C95C—C90C—C91C—C92C	58 (6)
C301—C309—O310—C312	178.7 (17)	C90C—C91C—C92C—C93C	−56 (6)
C305—C308—C313—O315	32 (3)	C91C—C92C—C93C—C94C	57 (6)
C303—C308—C313—O315	152 (2)	C92C—C93C—C94C—C95C	−60 (6)
C307—C308—C313—O315	−85 (3)	C93C—C94C—C95C—C90C	61 (6)
C305—C308—C313—O314	−153.5 (17)	C91C—C90C—C95C—C94C	−60 (6)
C303—C308—C313—O314	−34 (3)

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

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
C106—H106···I31B^viii	0.95	3.00	3.590 (16)	122
C112—H112···I22A	0.95	3.18	3.797 (10)	125
C113—H113···I32A^viii	0.95	3.23	3.957 (8)	135
C113—H113···I32B^viii	0.95	3.19	3.833 (10)	127
C116—H116···I42A^ix	0.95	3.02	3.741 (9)	134
C116—H116···I42B^ix	0.95	3.17	3.880 (16)	133
C122—H122···I31A	0.95	2.98	3.685 (10)	133
C122—H122···I31B	0.95	3.03	3.646 (12)	124
C142—H142···I21A	0.95	3.27	3.882 (9)	124
C142—H142···I21B	0.95	3.22	3.823 (10)	123
C152—H152···I41B	0.95	3.18	3.813 (15)	126
C153—H153···O515	0.95	2.59	3.26 (4)	128
C156—H156···I42A	0.95	3.05	3.738 (9)	130
C156—H156···I42B	0.95	3.02	3.658 (14)	126
C166—H166···I32A^ii	0.95	3.06	3.699 (11)	126
C166—H166···I32B^ii	0.95	3.12	3.824 (14)	132
C202—H202···I61A^x	0.95	3.32	3.904 (10)	122
C202—H202···I61B^x	0.95	3.11	3.717 (14)	123
C212—H212···I11A^xi	0.95	3.21	4.030 (13)	146
C212—H212···I11B^xi	0.95	2.94	3.771 (13)	147
C215—H215···I62A^x	0.95	3.20	3.946 (12)	136
C215—H215···I62B^x	0.95	3.11	3.806 (14)	131
C216—H216···I51A	0.95	3.23	3.798 (11)	120
C216—H216···I51B	0.95	3.11	3.707 (10)	123
C216—H216···I62B^x	0.95	3.24	3.885 (17)	127
C216—H216···I51C	0.95	3.32	3.869 (12)	119
C222—H222···I62A	0.95	3.29	3.840 (11)	119
C222—H222···I62B	0.95	3.31	3.920 (13)	124
C223—H223···O67A^vii	0.95	2.21	3.017 (17)	143
C226—H226···I61A	0.95	3.01	3.686 (9)	129
C226—H226···I61B	0.95	3.11	3.703 (10)	122
C242—H242···I62A	0.95	3.09	3.665 (14)	120
C242—H242···I62B	0.95	3.19	3.775 (16)	122
C246—H246···O511	0.95	2.58	3.30 (2)	134
C252—H252···I12A^iii	0.95	3.14	3.805 (12)	129
C252—H252···I12B^iii	0.95	3.20	3.808 (10)	123
C255—H255···O410^viii	0.95	2.61	3.50 (3)	156
C256—H256···I11A^iii	0.95	3.11	3.697 (10)	121
C256—H256···I11B^iii	0.95	3.21	3.873 (10)	128
C256—H256···O67B^viii	0.95	2.42	3.24 (3)	145
C262—H262···I51B^iv	0.95	3.24	3.808 (17)	120
C262—H262···I51C^iv	0.95	2.93	3.674 (14)	137
C265—H265···O715^xii	0.95	2.51	3.33 (2)	145
C266—H266···I52A^iv	0.95	3.22	3.925 (12)	132
C416—H41D···I51B^iv	0.98	3.30	4.21 (5)	155
C516—H51F···I42A^ix	0.98	3.32	4.29 (3)	173
C68A—H61A···I51A^xiii	0.98	2.51	3.40 (3)	151
C68A—H61C···I52A	0.98	3.25	3.86 (4)	123
C68B—H68B···I51B^xiii	0.98	3.33	3.83 (3)	114
C712—H71A···O66A	0.98	2.66	3.46 (4)	139

Symmetry codes: (ii) x, y−1, z; (iii) x, y−1, z−1; (iv) x+1, y+1, z; (vii) −x, −y, −z; (viii) x+1, y, z; (ix) −x, −y+1, −z+1; (x) x−1, y, z; (xi) −x+1, −y+1, −z+1; (xii) −x+1, −y+1, −z; (xiii) −x−1, −y, −z.

(bromophenanthrene)

Crystal data

C71.25H57.96Br1.92I6N12Zn3	F(000) = 8358
Mr = 2193.49	Dx = 1.788 Mg m^−3
Monoclinic, C2/c	Cu Kα radiation, λ = 1.54184 Å
a = 35.8691 (14) Å	Cell parameters from 9888 reflections
b = 14.8864 (3) Å	θ = 4.1–75.3°
c = 31.2823 (9) Å	µ = 20.34 mm^−1
β = 102.711 (4)°	T = 100 K
V = 16294.2 (9) Å^3	Block, yellow
Z = 8	0.28 × 0.09 × 0.06 mm

Data collection

SuperNova, Dual, Cu at zero, AtlasS2 diffractometer	16830 independent reflections
Radiation source: sealed X-ray tube, SuperNova (Cu) X-ray Source	12819 reflections with I > 2σ(I)
Mirror monochromator	Rint = 0.034
Detector resolution: 5.2332 pixels mm^-1	θmax = 76.6°, θmin = 4.2°
ω scans	h = −45→42
Absorption correction: gaussian CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) 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 = −12→18
Tmin = 0.068, Tmax = 0.440	l = −39→38
42742 measured reflections

Refinement

Refinement on F^2	Primary atom site location: iterative
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.075	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.236	H-atom parameters constrained
S = 1.04	w = 1/[σ^2(Fo^2) + (0.1296P)^2 + 80.7996P] where P = (Fo^2 + 2Fc^2)/3
16830 reflections	(Δ/σ)max = 0.002
1365 parameters	Δρmax = 1.86 e Å^−3
933 restraints	Δρmin = −1.48 e Å^−3

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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
Zn2	0.37745 (4)	0.40154 (8)	0.42929 (5)	0.0749 (4)
N101	0.6416 (3)	0.6622 (5)	0.3285 (3)	0.076 (2)
C102	0.6536 (3)	0.7113 (6)	0.3649 (4)	0.074 (2)
H102	0.6787	0.7357	0.3709	0.089*
C103	0.6300 (3)	0.7273 (6)	0.3939 (3)	0.071 (2)
H103	0.6390	0.7620	0.4196	0.085*
C104	0.5936 (3)	0.6924 (5)	0.3851 (3)	0.0634 (19)
C105	0.5815 (3)	0.6398 (8)	0.3477 (3)	0.080 (3)
H105	0.5568	0.6129	0.3413	0.096*
C106	0.6064 (4)	0.6283 (8)	0.3206 (4)	0.092 (3)
H106	0.5981	0.5942	0.2946	0.111*
N111	0.4229 (2)	0.4897 (5)	0.4354 (3)	0.0717 (19)
C112	0.4379 (3)	0.5328 (6)	0.4719 (3)	0.068 (2)
H112	0.4266	0.5250	0.4965	0.082*
C113	0.4688 (3)	0.5885 (6)	0.4760 (3)	0.067 (2)
H113	0.4788	0.6180	0.5031	0.080*
C114	0.4851 (2)	0.6014 (5)	0.4410 (2)	0.0576 (17)
C115	0.4687 (4)	0.5612 (9)	0.4005 (4)	0.097 (4)
H115	0.4786	0.5719	0.3752	0.117*
C116	0.4375 (4)	0.5058 (10)	0.3989 (4)	0.106 (4)
H116	0.4259	0.4780	0.3719	0.127*
N121	0.5623 (2)	1.0109 (5)	0.5559 (2)	0.0668 (18)
C122	0.5321 (3)	0.9575 (6)	0.5513 (3)	0.071 (2)
H122	0.5131	0.9706	0.5673	0.086*
C123	0.5272 (3)	0.8833 (6)	0.5240 (3)	0.067 (2)
H123	0.5054	0.8460	0.5215	0.080*
C124	0.5548 (2)	0.8640 (5)	0.5003 (2)	0.0598 (18)
C125	0.5857 (3)	0.9190 (6)	0.5048 (3)	0.076 (2)
H125	0.6053	0.9076	0.4893	0.091*
C126	0.5879 (3)	0.9938 (6)	0.5333 (3)	0.077 (2)
H126	0.6091	1.0334	0.5361	0.092*
C131	0.5678 (2)	0.7070 (5)	0.4159 (2)	0.0564 (16)
N132	0.53935 (19)	0.6488 (4)	0.4131 (2)	0.0584 (15)
C133	0.5179 (2)	0.6615 (5)	0.4424 (2)	0.0570 (17)
N134	0.52294 (18)	0.7270 (4)	0.47301 (19)	0.0541 (13)
C135	0.5508 (2)	0.7840 (5)	0.4709 (2)	0.0565 (17)
N136	0.5745 (2)	0.7761 (4)	0.4437 (2)	0.0601 (15)
N141	0.3367 (2)	0.4702 (4)	0.3840 (2)	0.0635 (17)
C142	0.3309 (3)	0.5557 (6)	0.3886 (4)	0.091 (4)
H142	0.3472	0.5867	0.4120	0.109*
C143	0.3023 (3)	0.6034 (6)	0.3612 (4)	0.087 (3)
H143	0.2997	0.6662	0.3650	0.104*
C144	0.2775 (2)	0.5584 (5)	0.3281 (3)	0.0573 (17)
C145	0.2835 (2)	0.4682 (5)	0.3227 (3)	0.0601 (18)
H145	0.2669	0.4352	0.3003	0.072*
C146	0.3140 (3)	0.4259 (5)	0.3505 (3)	0.065 (2)
H146	0.3190	0.3645	0.3458	0.078*
N151	0.1137 (3)	0.4499 (4)	0.1480 (2)	0.075 (2)
C152	0.1074 (3)	0.5335 (6)	0.1577 (4)	0.092 (4)
H152	0.0849	0.5618	0.1419	0.111*
C153	0.1315 (3)	0.5828 (6)	0.1895 (3)	0.083 (3)
H153	0.1250	0.6422	0.1962	0.099*
C154	0.1653 (2)	0.5442 (5)	0.2114 (2)	0.0558 (16)
C155	0.1716 (3)	0.4555 (5)	0.2024 (3)	0.065 (2)
H155	0.1935	0.4249	0.2185	0.078*
C156	0.1457 (3)	0.4116 (5)	0.1697 (3)	0.069 (2)
H156	0.1510	0.3516	0.1626	0.083*
N161	0.1867 (2)	1.0082 (4)	0.2840 (3)	0.0697 (18)
C162	0.1617 (3)	0.9523 (6)	0.2603 (3)	0.072 (2)
H162	0.1382	0.9757	0.2442	0.086*
C163	0.1686 (3)	0.8620 (5)	0.2580 (3)	0.068 (2)
H163	0.1505	0.8247	0.2393	0.082*
C164	0.2015 (2)	0.8252 (5)	0.2826 (3)	0.0567 (16)
C165	0.2277 (3)	0.8822 (5)	0.3074 (3)	0.066 (2)
H165	0.2510	0.8596	0.3245	0.079*
C166	0.2197 (3)	0.9737 (6)	0.3069 (3)	0.073 (2)
H166	0.2381	1.0132	0.3235	0.088*
C171	0.2452 (2)	0.6052 (5)	0.2991 (2)	0.0557 (16)
N172	0.22278 (19)	0.5540 (4)	0.2688 (2)	0.0548 (14)
C173	0.1921 (2)	0.5961 (5)	0.2454 (2)	0.0547 (16)
N174	0.18361 (19)	0.6815 (4)	0.25000 (19)	0.0537 (13)
C175	0.2089 (2)	0.7273 (4)	0.2795 (2)	0.0547 (16)
N176	0.24017 (19)	0.6923 (4)	0.3056 (2)	0.0558 (14)
Zn1A	0.6743 (2)	0.6434 (5)	0.2798 (2)	0.0680 (14)	0.62 (2)
Zn3A	0.57117 (8)	1.1143 (2)	0.60168 (9)	0.0522 (6)	0.698 (10)
I11A	0.73551 (16)	0.7318 (4)	0.30413 (16)	0.0935 (9)	0.62 (2)
I12A	0.62806 (13)	0.6722 (2)	0.20501 (11)	0.1009 (9)	0.62 (2)
I21A	0.39725 (11)	0.2597 (2)	0.39162 (7)	0.0968 (9)	0.657 (15)
I22A	0.35589 (9)	0.3986 (2)	0.50040 (8)	0.0852 (8)	0.657 (15)
I31A	0.60393 (5)	1.23754 (9)	0.56796 (4)	0.0670 (5)	0.698 (10)
I32A	0.51377 (5)	1.13940 (14)	0.63440 (5)	0.0786 (5)	0.698 (10)
Zn1B	0.6782 (5)	0.6482 (8)	0.2888 (6)	0.098 (4)	0.38 (2)
Zn3B	0.5861 (5)	1.1212 (5)	0.5937 (3)	0.109 (4)	0.302 (10)
I11B	0.7414 (4)	0.7264 (6)	0.3164 (6)	0.114 (3)	0.38 (2)
I12B	0.6376 (5)	0.6808 (6)	0.2138 (4)	0.112 (3)	0.38 (2)
I21B	0.3892 (4)	0.2644 (5)	0.3977 (4)	0.189 (5)	0.343 (15)
I22B	0.3530 (3)	0.4154 (10)	0.5035 (4)	0.169 (4)	0.343 (15)
I31B	0.6234 (6)	1.2326 (4)	0.5604 (3)	0.174 (6)	0.302 (10)
I32B	0.5288 (5)	1.1574 (7)	0.6249 (4)	0.176 (5)	0.302 (10)
Br2	0.0947 (7)	0.4490 (13)	0.2720 (5)	0.418 (18)	0.384 (12)
C201	0.1246 (8)	0.5514 (17)	0.3074 (8)	0.116 (11)	0.384 (12)
C202	0.1594 (6)	0.5371 (14)	0.3364 (8)	0.110 (9)	0.384 (12)
C203	0.1746 (7)	0.6133 (11)	0.3595 (9)	0.102 (9)	0.384 (12)
C204	0.2072 (8)	0.6066 (12)	0.3928 (10)	0.134 (13)	0.384 (12)
H204	0.2176	0.6587	0.4086	0.161*	0.384 (12)
C205	0.2247 (8)	0.5236 (14)	0.4032 (10)	0.128 (12)	0.384 (12)
H205	0.2470	0.5190	0.4260	0.154*	0.384 (12)
C206	0.2094 (7)	0.4474 (11)	0.3801 (10)	0.096 (11)	0.384 (12)
H206	0.2214	0.3906	0.3872	0.115*	0.384 (12)
C207	0.1768 (7)	0.4541 (12)	0.3468 (9)	0.136 (12)	0.384 (12)
H207	0.1664	0.4020	0.3310	0.163*	0.384 (12)
C208	0.1044 (10)	0.631 (2)	0.3010 (15)	0.143 (13)	0.384 (12)
H208	0.0801	0.6348	0.2814	0.172*	0.384 (12)
C209	0.1215 (8)	0.7064 (19)	0.3251 (12)	0.125 (11)	0.384 (12)
C210	0.1567 (7)	0.6956 (13)	0.3538 (11)	0.085 (8)	0.384 (12)
C211	0.1743 (6)	0.7683 (17)	0.3780 (9)	0.086 (8)	0.384 (12)
H211	0.1983	0.7609	0.3976	0.103*	0.384 (12)
C212	0.1566 (9)	0.8519 (13)	0.3735 (10)	0.106 (11)	0.384 (12)
H212	0.1685	0.9016	0.3900	0.127*	0.384 (12)
C213	0.1213 (9)	0.8627 (15)	0.3448 (11)	0.111 (12)	0.384 (12)
H213	0.1092	0.9199	0.3417	0.133*	0.384 (12)
C214	0.1038 (8)	0.790 (2)	0.3206 (11)	0.133 (13)	0.384 (12)
H214	0.0797	0.7974	0.3010	0.160*	0.384 (12)
Br3	0.48393 (17)	1.1392 (8)	0.3285 (3)	0.335 (7)	0.629 (7)
C301	0.5337 (6)	1.1568 (15)	0.3745 (8)	0.162 (12)	0.629 (7)
C302	0.5459 (5)	1.2373 (7)	0.3949 (6)	0.163 (10)	0.629 (7)
C303	0.5824 (5)	1.2356 (9)	0.4216 (6)	0.151 (9)	0.629 (7)
C304	0.5996 (4)	1.3151 (13)	0.4393 (5)	0.168 (11)	0.629 (7)
H304	0.6245	1.3139	0.4576	0.202*	0.629 (7)
C305	0.5803 (5)	1.3962 (10)	0.4301 (5)	0.169 (10)	0.629 (7)
H305	0.5920	1.4504	0.4422	0.203*	0.629 (7)
C306	0.5438 (5)	1.3978 (7)	0.4034 (4)	0.067 (4)	0.629 (7)
H306	0.5306	1.4533	0.3971	0.081*	0.629 (7)
C307	0.5266 (4)	1.3184 (10)	0.3857 (5)	0.171 (11)	0.629 (7)
H307	0.5017	1.3196	0.3674	0.206*	0.629 (7)
C308	0.5510 (6)	1.0764 (16)	0.3758 (8)	0.146 (10)	0.629 (7)
H308	0.5398	1.0267	0.3586	0.175*	0.629 (7)
C309	0.5860 (4)	1.0719 (12)	0.4039 (5)	0.130 (9)	0.629 (7)
C310	0.6027 (4)	1.1432 (9)	0.4300 (5)	0.130 (8)	0.629 (7)
C311	0.6374 (4)	1.1313 (8)	0.4596 (4)	0.127 (8)	0.629 (7)
H311	0.6488	1.1800	0.4774	0.152*	0.629 (7)
C312	0.6554 (3)	1.0481 (10)	0.4632 (4)	0.073 (4)	0.629 (7)
H312	0.6791	1.0400	0.4834	0.088*	0.629 (7)
C313	0.6388 (4)	0.9769 (7)	0.4371 (5)	0.129 (7)	0.629 (7)
H313	0.6511	0.9200	0.4396	0.154*	0.629 (7)
C314	0.6041 (5)	0.9888 (10)	0.4075 (5)	0.129 (8)	0.629 (7)
H314	0.5927	0.9401	0.3897	0.154*	0.629 (7)
Br6	0.2105 (6)	0.4552 (9)	0.3796 (9)	0.36 (2)	0.281 (11)
C601	0.1747 (11)	0.5577 (18)	0.3499 (18)	0.130 (16)	0.281 (11)
C602	0.1410 (9)	0.5398 (16)	0.3210 (12)	0.132 (14)	0.281 (11)
C603	0.1155 (10)	0.6089 (13)	0.3059 (11)	0.116 (12)	0.281 (11)
C604	0.0816 (8)	0.5909 (16)	0.2757 (10)	0.128 (13)	0.281 (11)
H604	0.0642	0.6382	0.2654	0.153*	0.281 (11)
C605	0.0734 (6)	0.5038 (18)	0.2606 (9)	0.125 (14)	0.281 (11)
H605	0.0503	0.4915	0.2399	0.150*	0.281 (11)
C606	0.0990 (7)	0.4347 (13)	0.2757 (6)	0.057 (8)	0.281 (11)
H606	0.0933	0.3751	0.2653	0.068*	0.281 (11)
C607	0.1328 (7)	0.4527 (14)	0.3059 (9)	0.113 (12)	0.281 (11)
H607	0.1502	0.4054	0.3162	0.135*	0.281 (11)
C608	0.1854 (13)	0.641 (2)	0.368 (2)	0.132 (16)	0.281 (11)
H608	0.2095	0.6518	0.3876	0.158*	0.281 (11)
C609	0.1583 (12)	0.7076 (19)	0.3566 (17)	0.109 (14)	0.281 (11)
C610	0.1260 (14)	0.6932 (16)	0.3235 (17)	0.115 (13)	0.281 (11)
C611	0.1010 (11)	0.764 (2)	0.3090 (14)	0.104 (13)	0.281 (11)
H611	0.0789	0.7538	0.2864	0.124*	0.281 (11)
C612	0.1082 (11)	0.8485 (17)	0.3275 (12)	0.090 (11)	0.281 (11)
H612	0.0911	0.8966	0.3176	0.107*	0.281 (11)
C613	0.1405 (12)	0.8629 (15)	0.3606 (12)	0.094 (12)	0.281 (11)
H613	0.1455	0.9208	0.3733	0.113*	0.281 (11)
C614	0.1656 (11)	0.792 (2)	0.3752 (14)	0.096 (13)	0.281 (11)
H614	0.1876	0.8023	0.3978	0.115*	0.281 (11)
Br4	0.3010 (2)	0.6161 (6)	0.4842 (3)	0.114 (3)	0.225 (4)
C401	0.2768 (11)	0.7388 (17)	0.4671 (14)	0.092 (11)	0.225 (4)
C402	0.2507 (9)	0.7692 (18)	0.4894 (11)	0.082 (10)	0.225 (4)
C403	0.2359 (8)	0.8542 (17)	0.4777 (10)	0.082 (9)	0.225 (4)
C404	0.2052 (9)	0.8858 (19)	0.4937 (12)	0.097 (12)	0.225 (4)
H404	0.1950	0.9438	0.4857	0.116*	0.225 (4)
C405	0.1892 (8)	0.832 (2)	0.5214 (13)	0.086 (11)	0.225 (4)
H405	0.1682	0.8539	0.5324	0.103*	0.225 (4)
C406	0.2040 (10)	0.747 (2)	0.5332 (12)	0.114 (14)	0.225 (4)
H406	0.1932	0.7108	0.5521	0.137*	0.225 (4)
C407	0.2348 (10)	0.7158 (19)	0.5171 (13)	0.092 (12)	0.225 (4)
H407	0.2449	0.6577	0.5252	0.110*	0.225 (4)
C408	0.2963 (12)	0.7888 (19)	0.4427 (16)	0.099 (12)	0.225 (4)
H408	0.3165	0.7647	0.4310	0.119*	0.225 (4)
C409	0.2846 (7)	0.8776 (14)	0.4364 (8)	0.082 (9)	0.225 (4)
C410	0.2540 (7)	0.9108 (18)	0.4522 (8)	0.084 (9)	0.225 (4)
C411	0.2432 (7)	1.000 (2)	0.4453 (10)	0.090 (11)	0.225 (4)
H411	0.2223	1.0230	0.4561	0.108*	0.225 (4)
C412	0.2631 (9)	1.0565 (16)	0.4226 (11)	0.120 (15)	0.225 (4)
H412	0.2557	1.1176	0.4179	0.144*	0.225 (4)
C413	0.2937 (8)	1.0233 (19)	0.4068 (9)	0.096 (12)	0.225 (4)
H413	0.3073	1.0617	0.3913	0.115*	0.225 (4)
C414	0.3045 (6)	0.934 (2)	0.4137 (8)	0.078 (9)	0.225 (4)
H414	0.3254	0.9111	0.4029	0.094*	0.225 (4)
C90B	0.3018 (13)	1.065 (3)	0.4195 (18)	0.218 (17)	0.550 (8)
H90C	0.3228	1.0214	0.4300	0.262*	0.550 (8)
H90D	0.3000	1.0753	0.3879	0.262*	0.550 (8)
C91B	0.3099 (12)	1.153 (3)	0.4447 (19)	0.225 (17)	0.550 (8)
H91C	0.3082	1.2022	0.4233	0.270*	0.550 (8)
H91D	0.3366	1.1509	0.4620	0.270*	0.550 (8)
C92B	0.2835 (13)	1.174 (4)	0.4758 (14)	0.239 (18)	0.550 (8)
H92C	0.2852	1.1265	0.4981	0.287*	0.550 (8)
H92D	0.2910	1.2320	0.4910	0.287*	0.550 (8)
C93B	0.2428 (12)	1.181 (3)	0.4484 (19)	0.222 (17)	0.550 (8)
H93C	0.2401	1.2356	0.4302	0.266*	0.550 (8)
H93D	0.2246	1.1846	0.4680	0.266*	0.550 (8)
C94B	0.2332 (11)	1.098 (3)	0.4186 (17)	0.224 (17)	0.550 (8)
H94C	0.2091	1.0711	0.4231	0.268*	0.550 (8)
H94D	0.2289	1.1174	0.3877	0.268*	0.550 (8)
C95B	0.2639 (14)	1.025 (2)	0.4264 (19)	0.212 (17)	0.550 (8)
H95C	0.2559	0.9747	0.4060	0.255*	0.550 (8)
H95D	0.2675	1.0021	0.4567	0.255*	0.550 (8)
Br5	0.5641 (2)	1.3660 (8)	0.1999 (3)	0.208 (5)	0.404 (6)
C501	0.5301 (10)	1.4476 (19)	0.2247 (15)	0.146 (14)	0.404 (6)
C502	0.5044 (11)	1.427 (2)	0.2508 (15)	0.163 (13)	0.404 (6)
C503	0.4836 (9)	1.4962 (15)	0.2638 (12)	0.140 (13)	0.404 (6)
C504	0.4536 (7)	1.4773 (14)	0.2839 (10)	0.142 (14)	0.404 (6)
H504	0.4394	1.5249	0.2928	0.170*	0.404 (6)
C505	0.4443 (6)	1.3886 (16)	0.2908 (9)	0.105 (10)	0.404 (6)
H505	0.4237	1.3757	0.3045	0.126*	0.404 (6)
C506	0.4650 (9)	1.3189 (13)	0.2778 (12)	0.186 (16)	0.404 (6)
H506	0.4587	1.2584	0.2825	0.223*	0.404 (6)
C507	0.4951 (12)	1.3379 (18)	0.2577 (16)	0.175 (17)	0.404 (6)
H507	0.5093	1.2902	0.2488	0.210*	0.404 (6)
C508	0.5396 (9)	1.537 (2)	0.2185 (11)	0.132 (12)	0.404 (6)
H508	0.5597	1.5505	0.2043	0.158*	0.404 (6)
C509	0.5195 (10)	1.6048 (17)	0.2332 (13)	0.137 (13)	0.404 (6)
C510	0.4911 (12)	1.5828 (16)	0.2553 (16)	0.145 (13)	0.404 (6)
C511	0.4702 (11)	1.650 (2)	0.2699 (15)	0.157 (16)	0.404 (6)
H511	0.4508	1.6353	0.2850	0.188*	0.404 (6)
C512	0.4777 (14)	1.7399 (19)	0.2624 (19)	0.183 (18)	0.404 (6)
H512	0.4634	1.7860	0.2724	0.220*	0.404 (6)
C513	0.5061 (14)	1.7619 (15)	0.2403 (19)	0.178 (18)	0.404 (6)
H513	0.5112	1.8231	0.2352	0.214*	0.404 (6)
C514	0.5270 (10)	1.6943 (19)	0.2257 (12)	0.157 (16)	0.404 (6)
H514	0.5464	1.7094	0.2106	0.189*	0.404 (6)
C90C	0.510 (2)	1.536 (4)	0.241 (2)	0.075 (17)	0.096 (6)
H90E	0.4965	1.5499	0.2109	0.090*	0.096 (6)
H90F	0.5338	1.5709	0.2479	0.090*	0.096 (6)
C91C	0.520 (2)	1.437 (4)	0.244 (2)	0.077 (16)	0.096 (6)
H91E	0.5422	1.4277	0.2684	0.093*	0.096 (6)
H91F	0.5275	1.4195	0.2165	0.093*	0.096 (6)
C92C	0.488 (2)	1.375 (4)	0.250 (3)	0.086 (17)	0.096 (6)
H92E	0.4985	1.3150	0.2597	0.103*	0.096 (6)
H92F	0.4692	1.3675	0.2221	0.103*	0.096 (6)
C93C	0.467 (3)	1.410 (5)	0.285 (3)	0.088 (17)	0.096 (6)
H93E	0.4842	1.4123	0.3137	0.105*	0.096 (6)
H93F	0.4452	1.3690	0.2865	0.105*	0.096 (6)
C94C	0.451 (2)	1.505 (5)	0.271 (3)	0.090 (17)	0.096 (6)
H94E	0.4340	1.5029	0.2416	0.108*	0.096 (6)
H94F	0.4356	1.5262	0.2921	0.108*	0.096 (6)
C95C	0.485 (3)	1.568 (4)	0.272 (3)	0.086 (17)	0.096 (6)
H95E	0.4749	1.6285	0.2629	0.103*	0.096 (6)
H95F	0.5004	1.5716	0.3021	0.103*	0.096 (6)
C90A	0.2437 (5)	0.490 (3)	0.4213 (7)	0.094 (10)	0.371 (7)
H90A	0.2637	0.4804	0.4044	0.112*	0.371 (7)
H90B	0.2571	0.4961	0.4524	0.112*	0.371 (7)
C91A	0.2214 (14)	0.404 (3)	0.4181 (19)	0.195 (17)	0.371 (7)
H91A	0.2100	0.3971	0.4440	0.234*	0.371 (7)
H91B	0.2381	0.3522	0.4165	0.234*	0.371 (7)
C92A	0.1897 (17)	0.411 (4)	0.376 (2)	0.23 (2)	0.371 (7)
H92A	0.1736	0.3563	0.3729	0.277*	0.371 (7)
H92B	0.2013	0.4152	0.3502	0.277*	0.371 (7)
C93A	0.1648 (11)	0.495 (4)	0.378 (2)	0.23 (2)	0.371 (7)
H93A	0.1414	0.4930	0.3547	0.280*	0.371 (7)
H93B	0.1570	0.4966	0.4069	0.280*	0.371 (7)
C94A	0.1884 (13)	0.579 (4)	0.3734 (16)	0.187 (17)	0.371 (7)
H94A	0.1937	0.5802	0.3437	0.224*	0.371 (7)
H94B	0.1734	0.6336	0.3768	0.224*	0.371 (7)
C95A	0.2261 (11)	0.581 (3)	0.4074 (15)	0.157 (14)	0.371 (7)
H95A	0.2447	0.6166	0.3954	0.189*	0.371 (7)
H95B	0.2218	0.6124	0.4337	0.189*	0.371 (7)
C90E	0.5833 (17)	1.114 (3)	0.4462 (12)	0.182 (16)	0.371 (7)
H90I	0.5674	1.0878	0.4652	0.218*	0.371 (7)
H90J	0.6095	1.1223	0.4641	0.218*	0.371 (7)
C91E	0.5842 (14)	1.050 (3)	0.4078 (13)	0.168 (17)	0.371 (7)
H91I	0.5977	0.9938	0.4186	0.202*	0.371 (7)
H91J	0.5976	1.0787	0.3868	0.202*	0.371 (7)
C92E	0.5421 (15)	1.031 (2)	0.3855 (15)	0.176 (16)	0.371 (7)
H92I	0.5404	0.9846	0.3623	0.211*	0.371 (7)
H92J	0.5277	1.0098	0.4072	0.211*	0.371 (7)
C93E	0.5270 (15)	1.122 (3)	0.3659 (12)	0.149 (15)	0.371 (7)
H93I	0.5011	1.1140	0.3471	0.179*	0.371 (7)
H93J	0.5439	1.1452	0.3474	0.179*	0.371 (7)
C94E	0.5253 (16)	1.190 (4)	0.4027 (17)	0.217 (19)	0.371 (7)
H94I	0.5095	1.1655	0.4223	0.261*	0.371 (7)
H94J	0.5139	1.2470	0.3901	0.261*	0.371 (7)
C95E	0.5669 (18)	1.205 (3)	0.4285 (18)	0.209 (19)	0.371 (7)
H95I	0.5824	1.2309	0.4090	0.250*	0.371 (7)
H95J	0.5672	1.2472	0.4530	0.250*	0.371 (7)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Zn2	0.0772 (7)	0.0499 (6)	0.0831 (7)	−0.0060 (5)	−0.0139 (6)	0.0081 (5)
N101	0.104 (6)	0.046 (3)	0.080 (5)	0.004 (4)	0.024 (4)	−0.010 (3)
C102	0.086 (6)	0.051 (4)	0.089 (6)	−0.012 (4)	0.026 (5)	−0.009 (4)
C103	0.084 (6)	0.053 (4)	0.076 (5)	−0.008 (4)	0.017 (4)	−0.018 (4)
C104	0.076 (5)	0.047 (4)	0.061 (4)	0.001 (3)	0.001 (4)	−0.008 (3)
C105	0.081 (6)	0.086 (6)	0.072 (5)	−0.012 (5)	0.015 (4)	−0.021 (5)
C106	0.114 (9)	0.084 (7)	0.079 (6)	−0.008 (6)	0.022 (6)	−0.023 (5)
N111	0.075 (4)	0.062 (4)	0.069 (4)	−0.008 (3)	−0.005 (3)	−0.009 (3)
C112	0.082 (5)	0.057 (4)	0.057 (4)	−0.003 (4)	−0.003 (4)	0.000 (3)
C113	0.087 (5)	0.054 (4)	0.049 (4)	−0.005 (4)	−0.007 (4)	−0.001 (3)
C114	0.061 (4)	0.048 (4)	0.056 (4)	0.005 (3)	−0.006 (3)	−0.013 (3)
C115	0.107 (8)	0.107 (9)	0.076 (6)	−0.040 (7)	0.018 (6)	−0.041 (6)
C116	0.108 (8)	0.111 (10)	0.087 (7)	−0.045 (7)	−0.003 (6)	−0.041 (7)
N121	0.095 (5)	0.052 (3)	0.045 (3)	0.006 (3)	−0.003 (3)	−0.002 (3)
C122	0.092 (6)	0.057 (4)	0.056 (4)	0.010 (4)	−0.005 (4)	−0.010 (3)
C123	0.079 (5)	0.057 (4)	0.054 (4)	0.005 (4)	−0.009 (4)	−0.011 (3)
C124	0.073 (4)	0.045 (3)	0.049 (3)	0.000 (3)	−0.013 (3)	−0.003 (3)
C125	0.093 (6)	0.060 (5)	0.071 (5)	−0.009 (4)	0.013 (4)	−0.017 (4)
C126	0.088 (6)	0.054 (5)	0.081 (6)	−0.013 (4)	0.001 (5)	−0.012 (4)
C131	0.067 (4)	0.045 (3)	0.049 (3)	0.006 (3)	−0.004 (3)	−0.006 (3)
N132	0.063 (3)	0.048 (3)	0.056 (3)	0.005 (3)	−0.005 (3)	−0.009 (3)
C133	0.067 (4)	0.047 (3)	0.048 (3)	0.005 (3)	−0.008 (3)	−0.011 (3)
N134	0.064 (3)	0.043 (3)	0.048 (3)	0.004 (2)	−0.005 (2)	−0.011 (2)
C135	0.069 (4)	0.043 (3)	0.049 (3)	0.004 (3)	−0.004 (3)	−0.003 (3)
N136	0.067 (4)	0.044 (3)	0.060 (3)	0.000 (3)	−0.004 (3)	−0.005 (3)
N141	0.069 (4)	0.038 (3)	0.072 (4)	−0.006 (3)	−0.008 (3)	0.006 (3)
C142	0.107 (7)	0.041 (4)	0.094 (7)	−0.018 (4)	−0.044 (6)	−0.002 (4)
C143	0.106 (7)	0.036 (4)	0.096 (7)	−0.010 (4)	−0.025 (6)	−0.007 (4)
C144	0.068 (4)	0.036 (3)	0.062 (4)	−0.008 (3)	0.002 (3)	−0.001 (3)
C145	0.068 (4)	0.038 (3)	0.066 (4)	−0.010 (3)	−0.002 (3)	−0.006 (3)
C146	0.075 (5)	0.039 (3)	0.071 (5)	−0.008 (3)	−0.008 (4)	0.000 (3)
N151	0.119 (6)	0.041 (3)	0.049 (3)	−0.007 (3)	−0.015 (4)	0.000 (3)
C152	0.113 (8)	0.047 (4)	0.085 (6)	0.011 (4)	−0.046 (6)	−0.013 (4)
C153	0.108 (7)	0.042 (4)	0.075 (5)	0.008 (4)	−0.027 (5)	−0.011 (4)
C154	0.079 (5)	0.038 (3)	0.043 (3)	−0.004 (3)	−0.003 (3)	0.000 (2)
C155	0.087 (5)	0.038 (3)	0.059 (4)	−0.004 (3)	−0.010 (4)	0.000 (3)
C156	0.105 (6)	0.034 (3)	0.054 (4)	−0.005 (4)	−0.014 (4)	−0.001 (3)
N161	0.094 (5)	0.038 (3)	0.081 (4)	−0.003 (3)	0.025 (4)	−0.004 (3)
C162	0.089 (6)	0.043 (4)	0.081 (5)	0.002 (4)	0.014 (4)	−0.005 (4)
C163	0.089 (6)	0.043 (4)	0.069 (5)	−0.005 (4)	0.010 (4)	−0.008 (3)
C164	0.076 (5)	0.033 (3)	0.060 (4)	−0.004 (3)	0.014 (3)	−0.002 (3)
C165	0.081 (5)	0.038 (3)	0.073 (5)	−0.004 (3)	0.004 (4)	−0.008 (3)
C166	0.101 (7)	0.041 (4)	0.075 (5)	−0.020 (4)	0.013 (5)	−0.006 (3)
C171	0.072 (4)	0.037 (3)	0.053 (3)	−0.006 (3)	0.004 (3)	−0.003 (3)
N172	0.075 (4)	0.030 (2)	0.052 (3)	−0.009 (2)	−0.001 (3)	−0.001 (2)
C173	0.078 (5)	0.036 (3)	0.044 (3)	−0.004 (3)	0.001 (3)	0.003 (2)
N174	0.075 (4)	0.032 (2)	0.049 (3)	−0.006 (2)	0.001 (3)	−0.003 (2)
C175	0.073 (4)	0.032 (3)	0.056 (4)	−0.008 (3)	0.009 (3)	−0.004 (3)
N176	0.072 (4)	0.032 (3)	0.058 (3)	−0.010 (2)	0.001 (3)	−0.002 (2)
Zn1A	0.103 (3)	0.0337 (16)	0.0669 (18)	−0.0012 (14)	0.017 (2)	−0.0093 (11)
Zn3A	0.0728 (12)	0.0393 (10)	0.0370 (8)	0.0092 (8)	−0.0043 (7)	−0.0001 (6)
I11A	0.1351 (15)	0.0495 (9)	0.1077 (17)	−0.0316 (8)	0.0521 (18)	−0.0300 (9)
I12A	0.1648 (19)	0.0538 (9)	0.0716 (10)	0.0068 (13)	−0.0008 (17)	0.0108 (8)
I21A	0.1205 (15)	0.0587 (10)	0.0957 (15)	0.0274 (8)	−0.0102 (12)	−0.0117 (7)
I22A	0.0857 (11)	0.0917 (12)	0.0748 (11)	0.0091 (8)	0.0101 (7)	0.0263 (10)
I31A	0.1021 (9)	0.0355 (4)	0.0550 (5)	0.0014 (5)	−0.0010 (5)	0.0046 (3)
I32A	0.0844 (8)	0.0853 (7)	0.0629 (5)	0.0308 (6)	0.0090 (6)	0.0042 (5)
Zn1B	0.178 (10)	0.031 (2)	0.116 (7)	−0.003 (4)	0.103 (7)	−0.008 (4)
Zn3B	0.194 (11)	0.029 (2)	0.066 (4)	0.002 (4)	−0.055 (5)	−0.006 (2)
I11B	0.163 (5)	0.0476 (17)	0.172 (7)	−0.035 (3)	0.123 (5)	−0.041 (3)
I12B	0.185 (6)	0.081 (3)	0.087 (3)	0.060 (3)	0.067 (4)	0.039 (2)
I21B	0.156 (5)	0.060 (2)	0.274 (9)	0.045 (3)	−0.118 (5)	−0.047 (4)
I22B	0.129 (5)	0.190 (7)	0.174 (7)	−0.021 (4)	0.000 (4)	0.118 (6)
I31B	0.284 (12)	0.064 (2)	0.119 (4)	−0.072 (4)	−0.072 (6)	0.006 (2)
I32B	0.223 (9)	0.116 (4)	0.129 (5)	0.107 (5)	−0.092 (5)	−0.063 (4)
Br2	0.68 (4)	0.38 (2)	0.276 (17)	−0.36 (3)	0.30 (2)	−0.172 (16)
C201	0.16 (3)	0.13 (2)	0.076 (16)	−0.07 (2)	0.076 (17)	−0.023 (17)
C202	0.16 (2)	0.080 (16)	0.12 (2)	−0.014 (18)	0.100 (17)	−0.001 (16)
C203	0.16 (2)	0.069 (14)	0.112 (19)	−0.022 (16)	0.096 (16)	−0.003 (14)
C204	0.13 (3)	0.14 (3)	0.12 (3)	0.00 (2)	0.01 (2)	0.00 (2)
C205	0.15 (3)	0.10 (2)	0.14 (3)	−0.04 (2)	0.03 (2)	−0.03 (2)
C206	0.12 (2)	0.044 (13)	0.11 (2)	−0.054 (14)	0.008 (18)	−0.024 (14)
C207	0.19 (3)	0.067 (17)	0.17 (3)	−0.046 (19)	0.08 (2)	0.009 (18)
C208	0.15 (3)	0.19 (3)	0.10 (2)	−0.05 (2)	0.07 (2)	−0.03 (2)
C209	0.13 (2)	0.17 (3)	0.096 (19)	−0.03 (2)	0.075 (17)	−0.01 (2)
C210	0.118 (17)	0.072 (14)	0.091 (16)	−0.008 (13)	0.076 (14)	−0.002 (13)
C211	0.114 (18)	0.083 (16)	0.082 (15)	−0.007 (14)	0.067 (14)	−0.006 (13)
C212	0.13 (2)	0.11 (2)	0.10 (2)	0.001 (19)	0.060 (18)	0.011 (18)
C213	0.14 (3)	0.13 (3)	0.08 (2)	0.02 (2)	0.06 (2)	0.024 (18)
C214	0.13 (2)	0.19 (3)	0.10 (2)	−0.02 (3)	0.05 (2)	0.04 (3)
Br3	0.152 (4)	0.517 (16)	0.322 (10)	0.048 (6)	0.024 (5)	0.225 (11)
C301	0.16 (2)	0.21 (3)	0.14 (2)	−0.03 (2)	0.082 (17)	0.05 (2)
C302	0.17 (2)	0.20 (2)	0.135 (18)	−0.019 (19)	0.080 (16)	0.050 (18)
C303	0.20 (2)	0.17 (2)	0.119 (15)	0.000 (18)	0.111 (15)	0.025 (14)
C304	0.25 (3)	0.17 (2)	0.118 (16)	0.00 (2)	0.099 (18)	−0.041 (17)
C305	0.27 (3)	0.127 (18)	0.141 (18)	−0.04 (2)	0.113 (19)	−0.044 (16)
C306	0.120 (11)	0.049 (6)	0.042 (5)	0.029 (7)	0.036 (6)	0.011 (4)
C307	0.16 (2)	0.23 (3)	0.138 (18)	0.04 (2)	0.055 (16)	0.085 (19)
C308	0.137 (19)	0.18 (3)	0.131 (18)	−0.040 (19)	0.059 (15)	0.03 (2)
C309	0.179 (19)	0.133 (18)	0.100 (15)	−0.023 (17)	0.079 (14)	0.003 (14)
C310	0.187 (19)	0.123 (16)	0.112 (14)	−0.029 (15)	0.098 (13)	−0.005 (12)
C311	0.18 (2)	0.135 (17)	0.083 (11)	−0.017 (16)	0.073 (13)	0.000 (12)
C312	0.069 (8)	0.100 (10)	0.061 (7)	0.014 (7)	0.036 (6)	0.015 (6)
C313	0.157 (18)	0.139 (17)	0.105 (14)	−0.022 (14)	0.060 (13)	−0.005 (11)
C314	0.160 (19)	0.135 (18)	0.110 (14)	−0.012 (16)	0.070 (14)	0.022 (14)
Br6	0.44 (3)	0.121 (10)	0.66 (5)	0.093 (13)	0.45 (3)	0.153 (17)
C601	0.17 (3)	0.12 (3)	0.12 (3)	−0.07 (3)	0.06 (3)	−0.03 (2)
C602	0.18 (3)	0.12 (3)	0.10 (2)	−0.05 (2)	0.04 (2)	−0.01 (2)
C603	0.18 (3)	0.09 (2)	0.10 (2)	−0.02 (2)	0.08 (2)	0.01 (2)
C604	0.18 (3)	0.14 (3)	0.09 (2)	−0.04 (2)	0.08 (2)	0.00 (2)
C605	0.15 (3)	0.11 (2)	0.12 (3)	−0.10 (2)	0.04 (2)	−0.02 (2)
C606	0.078 (15)	0.074 (15)	0.018 (8)	−0.068 (13)	0.010 (9)	−0.004 (9)
C607	0.15 (3)	0.12 (2)	0.066 (17)	−0.07 (2)	0.006 (19)	−0.010 (17)
C608	0.18 (3)	0.13 (3)	0.10 (3)	−0.02 (3)	0.06 (3)	−0.01 (3)
C609	0.16 (3)	0.10 (2)	0.09 (2)	−0.01 (2)	0.07 (2)	0.02 (2)
C610	0.16 (3)	0.10 (2)	0.10 (2)	−0.03 (2)	0.07 (2)	0.01 (2)
C611	0.14 (3)	0.09 (2)	0.10 (3)	−0.01 (2)	0.06 (2)	0.01 (2)
C612	0.13 (3)	0.08 (2)	0.07 (2)	−0.02 (2)	0.051 (19)	0.019 (17)
C613	0.12 (3)	0.11 (2)	0.07 (2)	0.00 (2)	0.04 (2)	−0.005 (19)
C614	0.13 (2)	0.091 (19)	0.081 (16)	−0.001 (15)	0.054 (15)	−0.010 (14)
Br4	0.121 (5)	0.109 (5)	0.123 (5)	0.025 (4)	0.053 (5)	0.009 (4)
C401	0.09 (2)	0.11 (3)	0.09 (2)	−0.03 (2)	0.06 (2)	−0.03 (2)
C402	0.10 (2)	0.10 (2)	0.08 (2)	−0.01 (2)	0.068 (19)	−0.006 (17)
C403	0.081 (18)	0.11 (2)	0.058 (16)	−0.003 (18)	0.030 (14)	−0.004 (17)
C404	0.09 (2)	0.12 (3)	0.09 (2)	−0.01 (2)	0.03 (2)	−0.03 (2)
C405	0.07 (2)	0.10 (3)	0.10 (2)	−0.02 (2)	0.061 (18)	−0.02 (2)
C406	0.12 (3)	0.12 (3)	0.12 (3)	−0.05 (3)	0.05 (3)	−0.01 (3)
C407	0.11 (3)	0.11 (3)	0.09 (2)	−0.01 (2)	0.08 (2)	−0.01 (2)
C408	0.09 (2)	0.13 (3)	0.09 (2)	−0.02 (2)	0.03 (2)	−0.02 (2)
C409	0.069 (17)	0.12 (2)	0.045 (14)	−0.006 (17)	−0.007 (13)	−0.027 (16)
C410	0.052 (15)	0.12 (2)	0.075 (17)	−0.010 (17)	0.015 (14)	−0.006 (18)
C411	0.055 (17)	0.15 (3)	0.069 (19)	0.01 (2)	0.015 (15)	0.01 (2)
C412	0.10 (3)	0.16 (3)	0.08 (2)	0.04 (3)	−0.01 (2)	0.02 (3)
C413	0.07 (2)	0.15 (3)	0.056 (17)	0.01 (2)	−0.011 (16)	0.00 (2)
C414	0.051 (16)	0.13 (3)	0.055 (15)	−0.003 (17)	0.010 (13)	−0.010 (18)
C90B	0.24 (3)	0.20 (3)	0.24 (3)	0.02 (3)	0.10 (3)	−0.03 (3)
C91B	0.24 (3)	0.21 (3)	0.26 (4)	−0.05 (3)	0.11 (3)	−0.03 (3)
C92B	0.22 (3)	0.23 (3)	0.28 (4)	−0.04 (3)	0.10 (3)	−0.03 (3)
C93B	0.22 (3)	0.24 (3)	0.22 (3)	−0.02 (3)	0.10 (3)	−0.06 (3)
C94B	0.23 (3)	0.22 (3)	0.24 (3)	0.01 (3)	0.11 (3)	−0.03 (3)
C95B	0.26 (3)	0.17 (3)	0.21 (3)	0.01 (3)	0.07 (3)	0.02 (3)
Br5	0.161 (5)	0.328 (13)	0.130 (5)	0.060 (6)	0.023 (4)	0.103 (6)
C501	0.12 (2)	0.19 (3)	0.10 (2)	−0.02 (3)	−0.03 (2)	0.02 (2)
C502	0.12 (2)	0.21 (3)	0.13 (2)	−0.02 (2)	−0.06 (2)	0.01 (3)
C503	0.12 (2)	0.17 (2)	0.11 (2)	0.01 (2)	−0.026 (17)	−0.02 (2)
C504	0.13 (2)	0.16 (3)	0.10 (2)	0.02 (2)	−0.044 (19)	0.03 (2)
C505	0.127 (16)	0.071 (12)	0.083 (14)	0.061 (12)	−0.048 (12)	0.008 (10)
C506	0.17 (3)	0.21 (3)	0.15 (3)	0.00 (3)	−0.02 (3)	0.01 (3)
C507	0.12 (2)	0.22 (3)	0.15 (3)	−0.03 (3)	−0.03 (2)	0.04 (3)
C508	0.11 (2)	0.18 (3)	0.078 (16)	0.03 (2)	−0.024 (15)	0.030 (19)
C509	0.124 (19)	0.18 (2)	0.080 (17)	−0.01 (2)	−0.034 (16)	−0.006 (19)
C510	0.132 (19)	0.182 (19)	0.113 (18)	0.006 (15)	0.011 (14)	−0.003 (16)
C511	0.14 (3)	0.22 (4)	0.10 (2)	0.00 (3)	0.01 (2)	−0.01 (3)
C512	0.17 (3)	0.26 (4)	0.11 (2)	−0.02 (3)	0.01 (3)	−0.02 (3)
C513	0.17 (3)	0.26 (4)	0.09 (2)	0.04 (3)	0.01 (3)	−0.03 (3)
C514	0.14 (3)	0.21 (3)	0.09 (2)	0.05 (3)	−0.04 (2)	−0.02 (2)
C90C	0.10 (3)	0.06 (3)	0.04 (2)	−0.04 (2)	−0.03 (2)	0.028 (19)
C91C	0.10 (3)	0.06 (2)	0.05 (2)	−0.05 (2)	−0.03 (2)	0.035 (19)
C92C	0.10 (3)	0.07 (2)	0.07 (2)	−0.05 (2)	−0.02 (2)	0.03 (2)
C93C	0.11 (3)	0.07 (3)	0.07 (2)	−0.05 (2)	−0.02 (2)	0.02 (2)
C94C	0.11 (3)	0.08 (3)	0.07 (2)	−0.04 (2)	−0.02 (2)	0.02 (2)
C95C	0.11 (3)	0.07 (3)	0.06 (2)	−0.04 (2)	−0.02 (2)	0.03 (2)
C90A	0.028 (8)	0.22 (3)	0.039 (9)	−0.032 (13)	0.011 (7)	−0.011 (13)
C91A	0.18 (3)	0.26 (4)	0.14 (3)	−0.03 (3)	0.03 (3)	0.00 (3)
C92A	0.22 (4)	0.29 (4)	0.17 (3)	0.00 (3)	0.04 (3)	0.04 (3)
C93A	0.25 (4)	0.30 (4)	0.16 (3)	−0.01 (3)	0.05 (3)	0.05 (3)
C94A	0.19 (3)	0.30 (4)	0.10 (2)	−0.02 (3)	0.08 (2)	0.02 (3)
C95A	0.10 (2)	0.29 (4)	0.09 (2)	−0.04 (2)	0.040 (18)	−0.01 (3)
C90E	0.32 (4)	0.11 (2)	0.09 (2)	0.06 (3)	0.00 (3)	0.00 (2)
C91E	0.31 (4)	0.11 (2)	0.09 (2)	0.09 (3)	0.05 (3)	0.049 (19)
C92E	0.29 (4)	0.15 (3)	0.12 (2)	0.07 (3)	0.10 (3)	0.01 (2)
C93E	0.25 (4)	0.10 (2)	0.11 (2)	0.07 (2)	0.06 (2)	−0.037 (18)
C94E	0.30 (4)	0.18 (3)	0.16 (3)	0.04 (3)	0.02 (3)	−0.04 (3)
C95E	0.29 (4)	0.18 (3)	0.14 (3)	0.06 (3)	0.00 (3)	−0.04 (3)

Geometric parameters (Å, º)

Zn2—N141	2.069 (6)	C313—C314	1.3900
Zn2—N111	2.069 (8)	C313—H313	0.9500
Zn2—I21B	2.347 (11)	C314—H314	0.9500
Zn2—I22A	2.511 (3)	Br6—C601	2.078 (18)
Zn2—I21A	2.593 (3)	C601—C602	1.366 (17)
Zn2—I22B	2.664 (13)	C601—C608	1.389 (19)
N101—C106	1.331 (16)	C602—C603	1.3900
N101—C102	1.340 (13)	C602—C607	1.3900
N101—Zn1B	2.010 (16)	C603—C610	1.389 (16)
N101—Zn1A	2.138 (12)	C603—C604	1.3900
C102—C103	1.392 (14)	C604—C605	1.3900
C102—H102	0.9500	C604—H604	0.9500
C103—C104	1.376 (13)	C605—C606	1.3900
C103—H103	0.9500	C605—H605	0.9500
C104—C105	1.396 (12)	C606—C607	1.3900
C104—C131	1.489 (13)	C606—H606	0.9500
C105—C106	1.373 (16)	C607—H607	0.9500
C105—H105	0.9500	C608—C609	1.378 (19)
C106—H106	0.9500	C608—H608	0.9500
N111—C112	1.317 (11)	C609—C610	1.3900
N111—C116	1.378 (16)	C609—C614	1.3900
C112—C113	1.368 (13)	C610—C611	1.3900
C112—H112	0.9500	C611—C612	1.3900
C113—C114	1.366 (13)	C611—H611	0.9500
C113—H113	0.9500	C612—C613	1.3900
C114—C115	1.408 (12)	C612—H612	0.9500
C114—C133	1.471 (12)	C613—C614	1.3900
C115—C116	1.381 (17)	C613—H613	0.9500
C115—H115	0.9500	C614—H614	0.9500
C116—H116	0.9500	Br4—C401	2.041 (18)
N121—C126	1.301 (14)	C401—C402	1.362 (17)
N121—C122	1.327 (13)	C401—C408	1.364 (19)
N121—Zn3A	2.079 (7)	C402—C403	1.3900
N121—Zn3B	2.093 (10)	C402—C407	1.3900
C122—C123	1.383 (11)	C403—C404	1.3900
C122—H122	0.9500	C403—C410	1.412 (16)
C123—C124	1.391 (14)	C404—C405	1.3900
C123—H123	0.9500	C404—H404	0.9500
C124—C125	1.361 (13)	C405—C406	1.3900
C124—C135	1.492 (10)	C405—H405	0.9500
C125—C126	1.420 (13)	C406—C407	1.3900
C125—H125	0.9500	C406—H406	0.9500
C126—H126	0.9500	C407—H407	0.9500
C131—N132	1.327 (11)	C408—C409	1.388 (18)
C131—N136	1.334 (10)	C408—H408	0.9500
N132—C133	1.330 (11)	C409—C410	1.3900
C133—N134	1.352 (9)	C409—C414	1.3900
N134—C135	1.324 (11)	C410—C411	1.3900
C135—N136	1.336 (11)	C411—C412	1.3900
N141—C142	1.302 (12)	C411—H411	0.9500
N141—C146	1.349 (10)	C412—C413	1.3900
C142—C143	1.381 (13)	C412—H412	0.9500
C142—H142	0.9500	C413—C414	1.3900
C143—C144	1.382 (11)	C413—H413	0.9500
C143—H143	0.9500	C414—H414	0.9500
C144—C145	1.375 (10)	C90B—C91B	1.525 (19)
C144—C171	1.478 (11)	C90B—C95B	1.537 (19)
C145—C146	1.389 (11)	C90B—H90C	0.9900
C145—H145	0.9500	C90B—H90D	0.9900
C146—H146	0.9500	C91B—C92B	1.535 (19)
N151—C152	1.311 (12)	C91B—H91C	0.9900
N151—C156	1.328 (12)	C91B—H91D	0.9900
N151—Zn3B^i	2.060 (10)	C92B—C93B	1.52 (2)
N151—Zn3A^i	2.089 (7)	C92B—H92C	0.9900
C152—C153	1.377 (12)	C92B—H92D	0.9900
C152—H152	0.9500	C93B—C94B	1.539 (19)
C153—C154	1.379 (12)	C93B—H93C	0.9900
C153—H153	0.9500	C93B—H93D	0.9900
C154—C155	1.378 (11)	C94B—C95B	1.52 (2)
C154—C173	1.485 (9)	C94B—H94C	0.9900
C155—C156	1.386 (11)	C94B—H94D	0.9900
C155—H155	0.9500	C95B—H95C	0.9900
C156—H156	0.9500	C95B—H95D	0.9900
N161—C162	1.324 (12)	Br5—C501	1.9945
N161—C166	1.342 (13)	C501—C508	1.394 (19)
N161—Zn1A^ii	2.059 (10)	C501—C502	1.395 (17)
N161—Zn1B^ii	2.117 (14)	C502—C503	1.3900
C162—C163	1.371 (12)	C502—C507	1.3900
C162—H162	0.9500	C503—C510	1.354 (16)
C163—C164	1.375 (13)	C503—C504	1.3900
C163—H163	0.9500	C504—C505	1.3900
C164—C165	1.372 (11)	C504—H504	0.9500
C164—C175	1.489 (9)	C505—C506	1.3900
C165—C166	1.392 (12)	C505—H505	0.9500
C165—H165	0.9500	C506—C507	1.3900
C166—H166	0.9500	C506—H506	0.9500
C171—N176	1.331 (9)	C507—H507	0.9500
C171—N172	1.338 (9)	C508—C509	1.380 (18)
N172—C173	1.334 (10)	C508—H508	0.9500
C173—N174	1.323 (9)	C509—C510	1.3900
N174—C175	1.331 (9)	C509—C514	1.3900
C175—N176	1.339 (10)	C510—C511	1.3900
Zn1A—N161^iii	2.059 (10)	C511—C512	1.3900
Zn1A—I11A	2.530 (8)	C511—H511	0.9500
Zn1A—I12A	2.587 (7)	C512—C513	1.3900
Zn3A—N151^iv	2.089 (7)	C512—H512	0.9500
Zn3A—I32A	2.521 (3)	C513—C514	1.3900
Zn3A—I31A	2.531 (3)	C513—H513	0.9500
Zn1B—N161^iii	2.117 (14)	C514—H514	0.9500
Zn1B—I12B	2.521 (14)	C90C—C91C	1.51 (2)
Zn1B—I11B	2.525 (14)	C90C—C95C	1.52 (2)
Zn3B—N151^iv	2.060 (10)	C90C—H90E	0.9900
Zn3B—I31B	2.497 (12)	C90C—H90F	0.9900
Zn3B—I32B	2.519 (15)	C91C—C92C	1.53 (2)
Br2—C201	2.044 (17)	C91C—H91E	0.9900
C201—C208	1.378 (19)	C91C—H91F	0.9900
C201—C202	1.391 (17)	C92C—C93C	1.53 (2)
C202—C203	1.3900	C92C—H92E	0.9900
C202—C207	1.3900	C92C—H92F	0.9900
C203—C210	1.375 (15)	C93C—C94C	1.54 (2)
C203—C204	1.3900	C93C—H93E	0.9900
C204—C205	1.3900	C93C—H93F	0.9900
C204—H204	0.9500	C94C—C95C	1.53 (2)
C205—C206	1.3900	C94C—H94E	0.9900
C205—H205	0.9500	C94C—H94F	0.9900
C206—C207	1.3900	C95C—H95E	0.9900
C206—H206	0.9500	C95C—H95F	0.9900
C207—H207	0.9500	C90A—C91A	1.497 (19)
C208—C209	1.415 (18)	C90A—C95A	1.516 (19)
C208—H208	0.9500	C90A—H90A	0.9900
C209—C210	1.3900	C90A—H90B	0.9900
C209—C214	1.3900	C91A—C92A	1.54 (2)
C210—C211	1.3900	C91A—H91A	0.9900
C211—C212	1.3900	C91A—H91B	0.9900
C211—H211	0.9500	C92A—C93A	1.55 (2)
C212—C213	1.3900	C92A—H92A	0.9900
C212—H212	0.9500	C92A—H92B	0.9900
C213—C214	1.3900	C93A—C94A	1.54 (2)
C213—H213	0.9500	C93A—H93A	0.9900
C214—H214	0.9500	C93A—H93B	0.9900
Br3—C301	2.048 (17)	C94A—C95A	1.523 (19)
C301—C308	1.344 (18)	C94A—H94A	0.9900
C301—C302	1.383 (17)	C94A—H94B	0.9900
C302—C303	1.3900	C95A—H95A	0.9900
C302—C307	1.3900	C95A—H95B	0.9900
C303—C304	1.3900	C90E—C95E	1.53 (2)
C303—C310	1.552 (12)	C90E—C91E	1.54 (2)
C304—C305	1.3900	C90E—H90I	0.9900
C304—H304	0.9500	C90E—H90J	0.9900
C305—C306	1.3900	C91E—C92E	1.55 (2)
C305—H305	0.9500	C91E—H91I	0.9900
C306—C307	1.3900	C91E—H91J	0.9900
C306—H306	0.9500	C92E—C93E	1.54 (2)
C307—H307	0.9500	C92E—H92I	0.9900
C308—C309	1.368 (17)	C92E—H92J	0.9900
C308—H308	0.9500	C93E—C94E	1.54 (2)
C309—C310	1.3900	C93E—H93I	0.9900
C309—C314	1.3900	C93E—H93J	0.9900
C310—C311	1.3900	C94E—C95E	1.55 (2)
C311—C312	1.3900	C94E—H94I	0.9900
C311—H311	0.9500	C94E—H94J	0.9900
C312—C313	1.3900	C95E—H95I	0.9900
C312—H312	0.9500	C95E—H95J	0.9900
N141—Zn2—N111	100.0 (3)	C610—C603—C604	124.4 (19)
N141—Zn2—I21B	107.9 (3)	C610—C603—C602	115.6 (19)
N111—Zn2—I21B	112.3 (4)	C604—C603—C602	120.0
N141—Zn2—I22A	107.8 (3)	C603—C604—C605	120.0
N111—Zn2—I22A	108.6 (3)	C603—C604—H604	120.0
N141—Zn2—I21A	108.3 (2)	C605—C604—H604	120.0
N111—Zn2—I21A	105.6 (3)	C604—C605—C606	120.0
I22A—Zn2—I21A	123.86 (11)	C604—C605—H605	120.0
N141—Zn2—I22B	103.9 (3)	C606—C605—H605	120.0
N111—Zn2—I22B	105.9 (3)	C607—C606—C605	120.0
I21B—Zn2—I22B	123.9 (3)	C607—C606—H606	120.0
C106—N101—C102	118.7 (9)	C605—C606—H606	120.0
C106—N101—Zn1B	124.6 (9)	C606—C607—C602	120.0
C102—N101—Zn1B	116.7 (9)	C606—C607—H607	120.0
C106—N101—Zn1A	117.6 (7)	C602—C607—H607	120.0
C102—N101—Zn1A	123.5 (7)	C609—C608—C601	115 (2)
N101—C102—C103	121.2 (9)	C609—C608—H608	122.7
N101—C102—H102	119.4	C601—C608—H608	122.7
C103—C102—H102	119.4	C608—C609—C610	121 (2)
C104—C103—C102	119.5 (8)	C608—C609—C614	119 (2)
C104—C103—H103	120.3	C610—C609—C614	120.0
C102—C103—H103	120.2	C603—C610—C611	117 (2)
C103—C104—C105	119.1 (9)	C603—C610—C609	123 (2)
C103—C104—C131	120.8 (7)	C611—C610—C609	120.0
C105—C104—C131	120.0 (8)	C610—C611—C612	120.0
C106—C105—C104	117.6 (10)	C610—C611—H611	120.0
C106—C105—H105	121.2	C612—C611—H611	120.0
C104—C105—H105	121.2	C613—C612—C611	120.0
N101—C106—C105	123.9 (10)	C613—C612—H612	120.0
N101—C106—H106	118.1	C611—C612—H612	120.0
C105—C106—H106	118.1	C612—C613—C614	120.0
C112—N111—C116	118.5 (8)	C612—C613—H613	120.0
C112—N111—Zn2	123.4 (7)	C614—C613—H613	120.0
C116—N111—Zn2	118.0 (6)	C613—C614—C609	120.0
N111—C112—C113	122.9 (9)	C613—C614—H614	120.0
N111—C112—H112	118.5	C609—C614—H614	120.0
C113—C112—H112	118.5	C402—C401—C408	127 (2)
C114—C113—C112	119.5 (7)	C402—C401—Br4	117.6 (17)
C114—C113—H113	120.3	C408—C401—Br4	113.3 (17)
C112—C113—H113	120.3	C401—C402—C403	115.7 (16)
C113—C114—C115	119.6 (9)	C401—C402—C407	123.5 (16)
C113—C114—C133	122.9 (7)	C403—C402—C407	120.0
C115—C114—C133	117.3 (9)	C404—C403—C402	120.0
C116—C115—C114	117.5 (11)	C404—C403—C410	120.1 (17)
C116—C115—H115	121.2	C402—C403—C410	119.7 (17)
C114—C115—H115	121.2	C403—C404—C405	120.0
N111—C116—C115	121.7 (9)	C403—C404—H404	120.0
N111—C116—H116	119.1	C405—C404—H404	120.0
C115—C116—H116	119.1	C406—C405—C404	120.0
C126—N121—C122	118.8 (8)	C406—C405—H405	120.0
C126—N121—Zn3A	119.9 (6)	C404—C405—H405	120.0
C122—N121—Zn3A	121.1 (7)	C407—C406—C405	120.0
C126—N121—Zn3B	102.2 (8)	C407—C406—H406	120.0
C122—N121—Zn3B	138.9 (9)	C405—C406—H406	120.0
N121—C122—C123	122.3 (10)	C406—C407—C402	120.0
N121—C122—H122	118.9	C406—C407—H407	120.0
C123—C122—H122	118.9	C402—C407—H407	120.0
C122—C123—C124	119.1 (9)	C401—C408—C409	115.0 (19)
C122—C123—H123	120.4	C401—C408—H408	122.5
C124—C123—H123	120.4	C409—C408—H408	122.5
C125—C124—C123	118.7 (8)	C408—C409—C410	121.8 (17)
C125—C124—C135	120.6 (9)	C408—C409—C414	118.2 (17)
C123—C124—C135	120.7 (8)	C410—C409—C414	120.0
C124—C125—C126	117.8 (10)	C409—C410—C411	120.0
C124—C125—H125	121.1	C409—C410—C403	119.0 (17)
C126—C125—H125	121.1	C411—C410—C403	120.8 (18)
N121—C126—C125	123.2 (9)	C412—C411—C410	120.0
N121—C126—H126	118.4	C412—C411—H411	120.0
C125—C126—H126	118.4	C410—C411—H411	120.0
N132—C131—N136	124.9 (8)	C413—C412—C411	120.0
N132—C131—C104	116.1 (7)	C413—C412—H412	120.0
N136—C131—C104	119.0 (7)	C411—C412—H412	120.0
C131—N132—C133	114.5 (6)	C412—C413—C414	120.0
N132—C133—N134	125.7 (8)	C412—C413—H413	120.0
N132—C133—C114	118.2 (6)	C414—C413—H413	120.0
N134—C133—C114	116.1 (7)	C413—C414—C409	120.0
C135—N134—C133	114.3 (7)	C413—C414—H414	120.0
N134—C135—N136	124.7 (7)	C409—C414—H414	120.0
N134—C135—C124	116.9 (8)	C91B—C90B—C95B	109 (2)
N136—C135—C124	118.4 (7)	C91B—C90B—H90C	109.8
C131—N136—C135	115.8 (7)	C95B—C90B—H90C	109.8
C142—N141—C146	118.7 (7)	C91B—C90B—H90D	109.8
C142—N141—Zn2	120.8 (6)	C95B—C90B—H90D	109.8
C146—N141—Zn2	120.4 (5)	H90C—C90B—H90D	108.3
N141—C142—C143	123.3 (8)	C90B—C91B—C92B	116 (2)
N141—C142—H142	118.4	C90B—C91B—H91C	108.4
C143—C142—H142	118.4	C92B—C91B—H91C	108.4
C142—C143—C144	118.9 (8)	C90B—C91B—H91D	108.4
C142—C143—H143	120.5	C92B—C91B—H91D	108.4
C144—C143—H143	120.5	H91C—C91B—H91D	107.4
C145—C144—C143	118.2 (8)	C93B—C92B—C91B	108 (3)
C145—C144—C171	120.5 (7)	C93B—C92B—H92C	110.1
C143—C144—C171	121.3 (7)	C91B—C92B—H92C	110.1
C144—C145—C146	119.3 (7)	C93B—C92B—H92D	110.1
C144—C145—H145	120.4	C91B—C92B—H92D	110.1
C146—C145—H145	120.4	H92C—C92B—H92D	108.5
N141—C146—C145	121.4 (7)	C92B—C93B—C94B	111 (2)
N141—C146—H146	119.3	C92B—C93B—H93C	109.5
C145—C146—H146	119.3	C94B—C93B—H93C	109.5
C152—N151—C156	117.5 (7)	C92B—C93B—H93D	109.5
C152—N151—Zn3B^i	127.1 (7)	C94B—C93B—H93D	109.5
C156—N151—Zn3B^i	113.9 (7)	H93C—C93B—H93D	108.1
C152—N151—Zn3A^i	117.3 (6)	C95B—C94B—C93B	114 (2)
C156—N151—Zn3A^i	125.1 (5)	C95B—C94B—H94C	108.7
N151—C152—C153	124.1 (9)	C93B—C94B—H94C	108.7
N151—C152—H152	117.9	C95B—C94B—H94D	108.7
C153—C152—H152	117.9	C93B—C94B—H94D	108.7
C152—C153—C154	118.7 (8)	H94C—C94B—H94D	107.6
C152—C153—H153	120.6	C94B—C95B—C90B	110 (3)
C154—C153—H153	120.6	C94B—C95B—H95C	109.7
C155—C154—C153	117.6 (7)	C90B—C95B—H95C	109.7
C155—C154—C173	122.4 (7)	C94B—C95B—H95D	109.7
C153—C154—C173	120.0 (7)	C90B—C95B—H95D	109.7
C154—C155—C156	119.3 (8)	H95C—C95B—H95D	108.2
C154—C155—H155	120.4	C508—C501—C502	120.5 (18)
C156—C155—H155	120.4	C508—C501—Br5	109.7 (18)
N151—C156—C155	122.7 (7)	C502—C501—Br5	129 (2)
N151—C156—H156	118.7	C503—C502—C507	120.0
C155—C156—H156	118.7	C503—C502—C501	118.0 (19)
C162—N161—C166	117.9 (7)	C507—C502—C501	121.2 (19)
C162—N161—Zn1A^ii	117.9 (7)	C510—C503—C502	120.7 (19)
C166—N161—Zn1A^ii	124.1 (6)	C510—C503—C504	119.2 (19)
C162—N161—Zn1B^ii	124.6 (8)	C502—C503—C504	120.0
C166—N161—Zn1B^ii	117.5 (8)	C505—C504—C503	120.0
N161—C162—C163	122.6 (9)	C505—C504—H504	120.0
N161—C162—H162	118.7	C503—C504—H504	120.0
C163—C162—H162	118.7	C506—C505—C504	120.0
C162—C163—C164	120.1 (8)	C506—C505—H505	120.0
C162—C163—H163	120.0	C504—C505—H505	120.0
C164—C163—H163	120.0	C505—C506—C507	120.0
C165—C164—C163	117.9 (7)	C505—C506—H506	120.0
C165—C164—C175	122.2 (8)	C507—C506—H506	120.0
C163—C164—C175	119.8 (7)	C506—C507—C502	120.0
C164—C165—C166	119.0 (8)	C506—C507—H507	120.0
C164—C165—H165	120.5	C502—C507—H507	120.0
C166—C165—H165	120.5	C509—C508—C501	119.5 (19)
N161—C166—C165	122.4 (8)	C509—C508—H508	120.3
N161—C166—H166	118.8	C501—C508—H508	120.3
C165—C166—H166	118.8	C508—C509—C510	119.1 (18)
N176—C171—N172	125.6 (7)	C508—C509—C514	120.9 (18)
N176—C171—C144	118.6 (6)	C510—C509—C514	120.0
N172—C171—C144	115.7 (6)	C503—C510—C509	121.3 (19)
C173—N172—C171	114.5 (6)	C503—C510—C511	118.7 (19)
N174—C173—N172	125.1 (6)	C509—C510—C511	120.0
N174—C173—C154	116.7 (7)	C510—C511—C512	120.0
N172—C173—C154	118.3 (6)	C510—C511—H511	120.0
C173—N174—C175	115.4 (6)	C512—C511—H511	120.0
N174—C175—N176	125.1 (6)	C511—C512—C513	120.0
N174—C175—C164	116.3 (7)	C511—C512—H512	120.0
N176—C175—C164	118.6 (6)	C513—C512—H512	120.0
C171—N176—C175	114.1 (6)	C514—C513—C512	120.0
N161^iii—Zn1A—N101	103.1 (4)	C514—C513—H513	120.0
N161^iii—Zn1A—I11A	109.1 (4)	C512—C513—H513	120.0
N101—Zn1A—I11A	107.0 (4)	C513—C514—C509	120.0
N161^iii—Zn1A—I12A	107.9 (3)	C513—C514—H514	120.0
N101—Zn1A—I12A	106.3 (4)	C509—C514—H514	120.0
I11A—Zn1A—I12A	121.8 (3)	C91C—C90C—C95C	116 (3)
N121—Zn3A—N151^iv	96.7 (3)	C91C—C90C—H90E	108.3
N121—Zn3A—I32A	112.0 (3)	C95C—C90C—H90E	108.3
N151^iv—Zn3A—I32A	108.8 (3)	C91C—C90C—H90F	108.3
N121—Zn3A—I31A	105.3 (2)	C95C—C90C—H90F	108.3
N151^iv—Zn3A—I31A	106.6 (3)	H90E—C90C—H90F	107.4
I32A—Zn3A—I31A	123.89 (13)	C90C—C91C—C92C	115 (3)
N101—Zn1B—N161^iii	105.6 (6)	C90C—C91C—H91E	108.6
N101—Zn1B—I12B	103.4 (7)	C92C—C91C—H91E	108.6
N161^iii—Zn1B—I12B	100.8 (6)	C90C—C91C—H91F	108.6
N101—Zn1B—I11B	113.6 (7)	C92C—C91C—H91F	108.6
N161^iii—Zn1B—I11B	110.3 (7)	H91E—C91C—H91F	107.6
I12B—Zn1B—I11B	121.4 (5)	C91C—C92C—C93C	113 (3)
N151^iv—Zn3B—N121	97.2 (4)	C91C—C92C—H92E	109.0
N151^iv—Zn3B—I31B	118.7 (6)	C93C—C92C—H92E	109.0
N121—Zn3B—I31B	118.3 (6)	C91C—C92C—H92F	109.0
N151^iv—Zn3B—I32B	94.4 (6)	C93C—C92C—H92F	109.0
N121—Zn3B—I32B	96.9 (6)	H92E—C92C—H92F	107.8
I31B—Zn3B—I32B	125.2 (4)	C92C—C93C—C94C	109 (3)
C208—C201—C202	126.4 (18)	C92C—C93C—H93E	109.8
C208—C201—Br2	111.5 (18)	C94C—C93C—H93E	109.8
C202—C201—Br2	122 (2)	C92C—C93C—H93F	109.8
C203—C202—C207	120.0	C94C—C93C—H93F	109.8
C203—C202—C201	114.0 (16)	H93E—C93C—H93F	108.3
C207—C202—C201	125.6 (16)	C95C—C94C—C93C	108 (3)
C210—C203—C204	116.9 (17)	C95C—C94C—H94E	110.0
C210—C203—C202	122.8 (16)	C93C—C94C—H94E	110.0
C204—C203—C202	120.0	C95C—C94C—H94F	110.0
C203—C204—C205	120.0	C93C—C94C—H94F	110.0
C203—C204—H204	120.0	H94E—C94C—H94F	108.4
C205—C204—H204	120.0	C90C—C95C—C94C	112 (3)
C204—C205—C206	120.0	C90C—C95C—H95E	109.2
C204—C205—H205	120.0	C94C—C95C—H95E	109.2
C206—C205—H205	120.0	C90C—C95C—H95F	109.2
C207—C206—C205	120.0	C94C—C95C—H95F	109.2
C207—C206—H206	120.0	H95E—C95C—H95F	107.9
C205—C206—H206	120.0	C91A—C90A—C95A	124 (2)
C206—C207—C202	120.0	C91A—C90A—H90A	106.4
C206—C207—H207	120.0	C95A—C90A—H90A	106.4
C202—C207—H207	120.0	C91A—C90A—H90B	106.4
C201—C208—C209	116.9 (19)	C95A—C90A—H90B	106.4
C201—C208—H208	121.5	H90A—C90A—H90B	106.5
C209—C208—H208	121.5	C90A—C91A—C92A	107 (2)
C210—C209—C214	120.0	C90A—C91A—H91A	110.4
C210—C209—C208	118.5 (18)	C92A—C91A—H91A	110.4
C214—C209—C208	121.5 (18)	C90A—C91A—H91B	110.4
C203—C210—C211	118.8 (18)	C92A—C91A—H91B	110.4
C203—C210—C209	121.2 (18)	H91A—C91A—H91B	108.6
C211—C210—C209	120.0	C91A—C92A—C93A	110 (3)
C210—C211—C212	120.0	C91A—C92A—H92A	109.8
C210—C211—H211	120.0	C93A—C92A—H92A	109.8
C212—C211—H211	120.0	C91A—C92A—H92B	109.8
C211—C212—C213	120.0	C93A—C92A—H92B	109.8
C211—C212—H212	120.0	H92A—C92A—H92B	108.2
C213—C212—H212	120.0	C94A—C93A—C92A	108 (3)
C212—C213—C214	120.0	C94A—C93A—H93A	110.0
C212—C213—H213	120.0	C92A—C93A—H93A	110.0
C214—C213—H213	120.0	C94A—C93A—H93B	110.0
C213—C214—C209	120.0	C92A—C93A—H93B	110.0
C213—C214—H214	120.0	H93A—C93A—H93B	108.4
C209—C214—H214	120.0	C95A—C94A—C93A	111 (2)
C308—C301—C302	131.4 (18)	C95A—C94A—H94A	109.3
C308—C301—Br3	103.4 (13)	C93A—C94A—H94A	109.3
C302—C301—Br3	124.9 (17)	C95A—C94A—H94B	109.3
C301—C302—C303	115.0 (15)	C93A—C94A—H94B	109.3
C301—C302—C307	124.4 (15)	H94A—C94A—H94B	108.0
C303—C302—C307	120.0	C90A—C95A—C94A	116 (2)
C302—C303—C304	120.0	C90A—C95A—H95A	108.3
C302—C303—C310	117.5 (14)	C94A—C95A—H95A	108.3
C304—C303—C310	122.5 (14)	C90A—C95A—H95B	108.3
C305—C304—C303	120.0	C94A—C95A—H95B	108.3
C305—C304—H304	120.0	H95A—C95A—H95B	107.4
C303—C304—H304	120.0	C95E—C90E—C91E	110 (2)
C306—C305—C304	120.0	C95E—C90E—H90I	109.7
C306—C305—H305	120.0	C91E—C90E—H90I	109.7
C304—C305—H305	120.0	C95E—C90E—H90J	109.7
C305—C306—C307	120.0	C91E—C90E—H90J	109.7
C305—C306—H306	120.0	H90I—C90E—H90J	108.2
C307—C306—H306	120.0	C90E—C91E—C92E	106 (3)
C306—C307—C302	120.0	C90E—C91E—H91I	110.5
C306—C307—H307	120.0	C92E—C91E—H91I	110.5
C302—C307—H307	120.0	C90E—C91E—H91J	110.5
C301—C308—C309	114.5 (18)	C92E—C91E—H91J	110.5
C301—C308—H308	122.8	H91I—C91E—H91J	108.7
C309—C308—H308	122.8	C93E—C92E—C91E	104 (2)
C308—C309—C310	123.7 (15)	C93E—C92E—H92I	111.0
C308—C309—C314	116.2 (14)	C91E—C92E—H92I	111.0
C310—C309—C314	120.0	C93E—C92E—H92J	111.0
C311—C310—C309	120.0	C91E—C92E—H92J	111.0
C311—C310—C303	122.9 (13)	H92I—C92E—H92J	109.0
C309—C310—C303	117.0 (13)	C92E—C93E—C94E	110 (3)
C310—C311—C312	120.0	C92E—C93E—H93I	109.6
C310—C311—H311	120.0	C94E—C93E—H93I	109.6
C312—C311—H311	120.0	C92E—C93E—H93J	109.6
C313—C312—C311	120.0	C94E—C93E—H93J	109.6
C313—C312—H312	120.0	H93I—C93E—H93J	108.1
C311—C312—H312	120.0	C93E—C94E—C95E	107 (3)
C312—C313—C314	120.0	C93E—C94E—H94I	110.3
C312—C313—H313	120.0	C95E—C94E—H94I	110.3
C314—C313—H313	120.0	C93E—C94E—H94J	110.3
C313—C314—C309	120.0	C95E—C94E—H94J	110.3
C313—C314—H314	120.0	H94I—C94E—H94J	108.5
C309—C314—H314	120.0	C90E—C95E—C94E	108 (3)
C602—C601—C608	125 (2)	C90E—C95E—H95I	110.1
C602—C601—Br6	121 (2)	C94E—C95E—H95I	110.1
C608—C601—Br6	113 (2)	C90E—C95E—H95J	110.1
C601—C602—C603	120.1 (18)	C94E—C95E—H95J	110.1
C601—C602—C607	119.9 (19)	H95I—C95E—H95J	108.4
C603—C602—C607	120.0
C106—N101—C102—C103	−0.2 (16)	C307—C302—C303—C304	0.0
Zn1B—N101—C102—C103	178.1 (9)	C301—C302—C303—C310	−7.3 (19)
Zn1A—N101—C102—C103	174.9 (8)	C307—C302—C303—C310	−179.0 (12)
N101—C102—C103—C104	−0.3 (15)	C302—C303—C304—C305	0.0
C102—C103—C104—C105	1.6 (15)	C310—C303—C304—C305	179.0 (13)
C102—C103—C104—C131	179.0 (8)	C303—C304—C305—C306	0.0
C103—C104—C105—C106	−2.4 (16)	C304—C305—C306—C307	0.0
C131—C104—C105—C106	−179.7 (10)	C305—C306—C307—C302	0.0
C102—N101—C106—C105	−0.7 (19)	C301—C302—C307—C306	−171 (2)
Zn1B—N101—C106—C105	−178.8 (11)	C303—C302—C307—C306	0.0
Zn1A—N101—C106—C105	−176.1 (10)	C302—C301—C308—C309	4 (5)
C104—C105—C106—N101	2.0 (19)	Br3—C301—C308—C309	178.3 (17)
C116—N111—C112—C113	−4.4 (15)	C301—C308—C309—C310	1 (3)
Zn2—N111—C112—C113	177.6 (7)	C301—C308—C309—C314	177 (2)
N111—C112—C113—C114	0.6 (14)	C308—C309—C310—C311	176.1 (19)
C112—C113—C114—C115	3.5 (14)	C314—C309—C310—C311	0.0
C112—C113—C114—C133	178.7 (8)	C308—C309—C310—C303	−8.4 (19)
C113—C114—C115—C116	−3.6 (18)	C314—C309—C310—C303	175.5 (12)
C133—C114—C115—C116	−179.1 (11)	C302—C303—C310—C311	−173.1 (8)
C112—N111—C116—C115	4 (2)	C304—C303—C310—C311	7.9 (15)
Zn2—N111—C116—C115	−177.7 (12)	C302—C303—C310—C309	11.5 (13)
C114—C115—C116—N111	0 (2)	C304—C303—C310—C309	−167.5 (9)
C126—N121—C122—C123	1.3 (13)	C309—C310—C311—C312	0.0
Zn3A—N121—C122—C123	−174.0 (6)	C303—C310—C311—C312	−175.2 (13)
Zn3B—N121—C122—C123	−174.3 (7)	C310—C311—C312—C313	0.0
N121—C122—C123—C124	−0.4 (13)	C311—C312—C313—C314	0.0
C122—C123—C124—C125	0.1 (12)	C312—C313—C314—C309	0.0
C122—C123—C124—C135	179.2 (7)	C308—C309—C314—C313	−176.4 (17)
C123—C124—C125—C126	−0.6 (13)	C310—C309—C314—C313	0.0
C135—C124—C125—C126	−179.8 (8)	C608—C601—C602—C603	4 (9)
C122—N121—C126—C125	−1.9 (14)	Br6—C601—C602—C603	172 (3)
Zn3A—N121—C126—C125	173.4 (8)	C608—C601—C602—C607	−178 (6)
Zn3B—N121—C126—C125	175.1 (9)	Br6—C601—C602—C607	−10 (7)
C124—C125—C126—N121	1.5 (15)	C601—C602—C603—C610	−3 (5)
C103—C104—C131—N132	−158.4 (8)	C607—C602—C603—C610	179 (4)
C105—C104—C131—N132	19.0 (12)	C601—C602—C603—C604	178 (5)
C103—C104—C131—N136	22.0 (12)	C607—C602—C603—C604	0.0
C105—C104—C131—N136	−160.6 (9)	C610—C603—C604—C605	−179 (5)
N136—C131—N132—C133	−3.2 (11)	C602—C603—C604—C605	0.0
C104—C131—N132—C133	177.2 (6)	C603—C604—C605—C606	0.0
C131—N132—C133—N134	0.5 (11)	C604—C605—C606—C607	0.0
C131—N132—C133—C114	178.6 (6)	C605—C606—C607—C602	0.0
C113—C114—C133—N132	158.8 (8)	C601—C602—C607—C606	−178 (5)
C115—C114—C133—N132	−25.9 (12)	C603—C602—C607—C606	0.0
C113—C114—C133—N134	−23.0 (11)	C602—C601—C608—C609	2 (11)
C115—C114—C133—N134	152.3 (9)	Br6—C601—C608—C609	−167 (5)
N132—C133—N134—C135	3.2 (10)	C601—C608—C609—C610	−10 (9)
C114—C133—N134—C135	−174.8 (6)	C601—C608—C609—C614	177 (5)
C133—N134—C135—N136	−4.8 (10)	C604—C603—C610—C611	−1 (6)
C133—N134—C135—C124	172.9 (6)	C602—C603—C610—C611	180 (2)
C125—C124—C135—N134	170.7 (8)	C604—C603—C610—C609	174 (3)
C123—C124—C135—N134	−8.5 (10)	C602—C603—C610—C609	−5 (5)
C125—C124—C135—N136	−11.4 (11)	C608—C609—C610—C603	12 (6)
C123—C124—C135—N136	169.4 (7)	C614—C609—C610—C603	−175 (6)
N132—C131—N136—C135	1.8 (11)	C608—C609—C610—C611	−173 (6)
C104—C131—N136—C135	−178.6 (6)	C614—C609—C610—C611	0.0
N134—C135—N136—C131	2.6 (11)	C603—C610—C611—C612	175 (6)
C124—C135—N136—C131	−175.1 (6)	C609—C610—C611—C612	0.0
C146—N141—C142—C143	1 (2)	C610—C611—C612—C613	0.0
Zn2—N141—C142—C143	−175.2 (11)	C611—C612—C613—C614	0.0
N141—C142—C143—C144	2 (2)	C612—C613—C614—C609	0.0
C142—C143—C144—C145	−2.7 (18)	C608—C609—C614—C613	173 (6)
C142—C143—C144—C171	177.0 (11)	C610—C609—C614—C613	0.0
C143—C144—C145—C146	−0.1 (15)	C408—C401—C402—C403	17 (7)
C171—C144—C145—C146	−179.8 (8)	Br4—C401—C402—C403	178 (2)
C142—N141—C146—C145	−4.0 (16)	C408—C401—C402—C407	−173 (4)
Zn2—N141—C146—C145	172.2 (7)	Br4—C401—C402—C407	−12 (5)
C144—C145—C146—N141	3.5 (15)	C401—C402—C403—C404	170 (4)
C156—N151—C152—C153	−1 (2)	C407—C402—C403—C404	0.0
Zn3B^i—N151—C152—C153	−166.5 (12)	C401—C402—C403—C410	−14 (4)
Zn3A^i—N151—C152—C153	175.7 (11)	C407—C402—C403—C410	175 (3)
N151—C152—C153—C154	3 (2)	C402—C403—C404—C405	0.0
C152—C153—C154—C155	−4.8 (17)	C410—C403—C404—C405	−175 (3)
C152—C153—C154—C173	179.2 (11)	C403—C404—C405—C406	0.0
C153—C154—C155—C156	5.1 (15)	C404—C405—C406—C407	0.0
C173—C154—C155—C156	−178.9 (8)	C405—C406—C407—C402	0.0
C152—N151—C156—C155	1.7 (16)	C401—C402—C407—C406	−170 (4)
Zn3B^i—N151—C156—C155	168.8 (10)	C403—C402—C407—C406	0.0
Zn3A^i—N151—C156—C155	−175.1 (8)	C402—C401—C408—C409	−8 (8)
C154—C155—C156—N151	−3.7 (16)	Br4—C401—C408—C409	−170 (3)
C166—N161—C162—C163	−0.9 (15)	C401—C408—C409—C410	−3 (6)
Zn1A^ii—N161—C162—C163	174.7 (8)	C401—C408—C409—C414	177 (4)
Zn1B^ii—N161—C162—C163	179.6 (9)	C408—C409—C410—C411	180 (4)
N161—C162—C163—C164	3.5 (16)	C414—C409—C410—C411	0.0
C162—C163—C164—C165	−3.3 (14)	C408—C409—C410—C403	4 (4)
C162—C163—C164—C175	−179.2 (9)	C414—C409—C410—C403	−176 (3)
C163—C164—C165—C166	0.9 (14)	C404—C403—C410—C409	−179.7 (19)
C175—C164—C165—C166	176.7 (8)	C402—C403—C410—C409	5 (3)
C162—N161—C166—C165	−1.7 (15)	C404—C403—C410—C411	5 (3)
Zn1A^ii—N161—C166—C165	−176.9 (8)	C402—C403—C410—C411	−171 (2)
Zn1B^ii—N161—C166—C165	177.9 (9)	C409—C410—C411—C412	0.0
C164—C165—C166—N161	1.6 (16)	C403—C410—C411—C412	176 (3)
C145—C144—C171—N176	179.4 (8)	C410—C411—C412—C413	0.0
C143—C144—C171—N176	−0.3 (14)	C411—C412—C413—C414	0.0
C145—C144—C171—N172	0.7 (12)	C412—C413—C414—C409	0.0
C143—C144—C171—N172	−179.0 (10)	C408—C409—C414—C413	−180 (4)
N176—C171—N172—C173	−3.8 (12)	C410—C409—C414—C413	0.0
C144—C171—N172—C173	174.8 (7)	C95B—C90B—C91B—C92B	9 (7)
C171—N172—C173—N174	1.3 (12)	C90B—C91B—C92B—C93B	−61 (6)
C171—N172—C173—C154	−179.0 (7)	C91B—C92B—C93B—C94B	50 (6)
C155—C154—C173—N174	177.8 (8)	C92B—C93B—C94B—C95B	6 (7)
C153—C154—C173—N174	−6.4 (13)	C93B—C94B—C95B—C90B	−59 (6)
C155—C154—C173—N172	−1.9 (13)	C91B—C90B—C95B—C94B	49 (6)
C153—C154—C173—N172	174.0 (9)	C508—C501—C502—C503	11 (6)
N172—C173—N174—C175	2.2 (12)	Br5—C501—C502—C503	−180 (2)
C154—C173—N174—C175	−177.4 (7)	C508—C501—C502—C507	−179 (3)
C173—N174—C175—N176	−4.0 (12)	Br5—C501—C502—C507	−10 (5)
C173—N174—C175—C164	175.3 (7)	C507—C502—C503—C510	−177 (4)
C165—C164—C175—N174	−171.3 (8)	C501—C502—C503—C510	−7 (5)
C163—C164—C175—N174	4.4 (12)	C507—C502—C503—C504	0.0
C165—C164—C175—N176	8.0 (12)	C501—C502—C503—C504	170 (4)
C163—C164—C175—N176	−176.3 (8)	C510—C503—C504—C505	177 (4)
N172—C171—N176—C175	2.3 (12)	C502—C503—C504—C505	0.0
C144—C171—N176—C175	−176.3 (7)	C503—C504—C505—C506	0.0
N174—C175—N176—C171	1.9 (12)	C504—C505—C506—C507	0.0
C164—C175—N176—C171	−177.3 (7)	C505—C506—C507—C502	0.0
C208—C201—C202—C203	−2 (5)	C503—C502—C507—C506	0.0
Br2—C201—C202—C203	−176.6 (18)	C501—C502—C507—C506	−170 (4)
C208—C201—C202—C207	171 (4)	C502—C501—C508—C509	−9 (7)
Br2—C201—C202—C207	−4 (3)	Br5—C501—C508—C509	180 (3)
C207—C202—C203—C210	−173 (3)	C501—C508—C509—C510	2 (5)
C201—C202—C203—C210	0 (4)	C501—C508—C509—C514	−177 (4)
C207—C202—C203—C204	0.0	C502—C503—C510—C509	0 (4)
C201—C202—C203—C204	173 (3)	C504—C503—C510—C509	−176.4 (19)
C210—C203—C204—C205	174 (3)	C502—C503—C510—C511	−178 (2)
C202—C203—C204—C205	0.0	C504—C503—C510—C511	5 (5)
C203—C204—C205—C206	0.0	C508—C509—C510—C503	2 (3)
C204—C205—C206—C207	0.0	C514—C509—C510—C503	−179 (5)
C205—C206—C207—C202	0.0	C508—C509—C510—C511	−179 (4)
C203—C202—C207—C206	0.0	C514—C509—C510—C511	0.0
C201—C202—C207—C206	−172 (3)	C503—C510—C511—C512	179 (5)
C202—C201—C208—C209	3 (7)	C509—C510—C511—C512	0.0
Br2—C201—C208—C209	178 (3)	C510—C511—C512—C513	0.0
C201—C208—C209—C210	−1 (6)	C511—C512—C513—C514	0.0
C201—C208—C209—C214	179 (3)	C512—C513—C514—C509	0.0
C204—C203—C210—C211	7 (3)	C508—C509—C514—C513	179 (4)
C202—C203—C210—C211	−179 (2)	C510—C509—C514—C513	0.0
C204—C203—C210—C209	−172.0 (18)	C95C—C90C—C91C—C92C	38 (8)
C202—C203—C210—C209	2 (3)	C90C—C91C—C92C—C93C	−43 (7)
C214—C209—C210—C203	179 (3)	C91C—C92C—C93C—C94C	57 (6)
C208—C209—C210—C203	−1 (4)	C92C—C93C—C94C—C95C	−63 (5)
C214—C209—C210—C211	0.0	C91C—C90C—C95C—C94C	−46 (7)
C208—C209—C210—C211	−180 (4)	C93C—C94C—C95C—C90C	58 (6)
C203—C210—C211—C212	−179 (3)	C95A—C90A—C91A—C92A	36 (6)
C209—C210—C211—C212	0.0	C90A—C91A—C92A—C93A	−58 (5)
C210—C211—C212—C213	0.0	C91A—C92A—C93A—C94A	71 (5)
C211—C212—C213—C214	0.0	C92A—C93A—C94A—C95A	−55 (5)
C212—C213—C214—C209	0.0	C91A—C90A—C95A—C94A	−24 (6)
C210—C209—C214—C213	0.0	C93A—C94A—C95A—C90A	32 (6)
C208—C209—C214—C213	180 (4)	C95E—C90E—C91E—C92E	−67 (4)
C308—C301—C302—C303	0 (4)	C90E—C91E—C92E—C93E	67 (3)
Br3—C301—C302—C303	−173.7 (14)	C91E—C92E—C93E—C94E	−68 (4)
C308—C301—C302—C307	171 (3)	C92E—C93E—C94E—C95E	64 (5)
Br3—C301—C302—C307	−2 (3)	C91E—C90E—C95E—C94E	62 (5)
C301—C302—C303—C304	171.7 (19)	C93E—C94E—C95E—C90E	−59 (5)

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−1/2, z; (iv) x+1/2, −y+3/2, z+1/2.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
C102—H102···I11A	0.95	3.22	3.846 (12)	125
C102—H102···I11B	0.95	3.11	3.792 (13)	130
C112—H112···I22A	0.95	3.18	3.819 (11)	126
C112—H112···I22B	0.95	3.15	3.824 (14)	129
C116—H116···Br5^v	0.95	2.88	3.715 (14)	147
C122—H122···I32A	0.95	3.27	3.908 (9)	126
C122—H122···I32B	0.95	3.29	3.779 (10)	114
C126—H126···I31A	0.95	3.22	3.794 (9)	121
C126—H126···I31B	0.95	3.08	3.807 (10)	135
C142—H142···I31A^vi	0.95	3.13	3.923 (8)	142
C142—H142···I31B^vi	0.95	2.95	3.744 (9)	142
C145—H145···I11A^vii	0.95	3.24	3.904 (9)	129
C145—H145···I11B^vii	0.95	3.31	3.890 (10)	122
C146—H146···I21A	0.95	3.26	3.874 (9)	125
C146—H146···I21B	0.95	3.07	3.673 (12)	123
C152—H152···I21A^viii	0.95	3.24	3.693 (10)	111
C152—H152···Br3^ix	0.95	3.05	3.745 (15)	132
C153—H153···I21A^viii	0.95	3.21	3.645 (10)	110
C156—H156···I12A^vii	0.95	3.17	3.825 (8)	128
C156—H156···I12B^vii	0.95	3.10	3.738 (10)	126
C162—H162···I12A^ii	0.95	3.16	3.774 (10)	124
C162—H162···I12B^ii	0.95	3.20	3.725 (10)	117
C163—H163···Br5^vii	0.95	3.13	3.788 (13)	128
C166—H166···I11A^ii	0.95	3.31	3.888 (10)	121
C166—H166···I11B^ii	0.95	3.19	3.840 (11)	128

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

(vanillin)

Crystal data

C60.92H58.15I6N12O5.89Zn3	F(000) = 7702
Mr = 2010.11	Dx = 1.734 Mg m^−3
Monoclinic, C2/c	Cu Kα radiation, λ = 1.54184 Å
a = 34.0465 (14) Å	Cell parameters from 6804 reflections
b = 14.9235 (4) Å	θ = 3.6–75.9°
c = 30.8377 (13) Å	µ = 20.39 mm^−1
β = 100.629 (4)°	T = 100 K
V = 15399.6 (10) Å^3	Block, yellow
Z = 8	0.15 × 0.14 × 0.08 mm

Data collection

SuperNova, Dual, Cu at zero, AtlasS2 diffractometer	15908 independent reflections
Radiation source: sealed X-ray tube, SuperNova (Cu) X-ray Source	9952 reflections with I > 2σ(I)
Mirror monochromator	Rint = 0.045
Detector resolution: 5.2332 pixels mm^-1	θmax = 76.3°, θmin = 3.7°
ω scans	h = −42→40
Absorption correction: gaussian CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) 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 = −18→16
Tmin = 0.147, Tmax = 0.378	l = −32→38
40997 measured reflections

Refinement

Refinement on F^2	Primary atom site location: iterative
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.073	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.240	H-atom parameters constrained
S = 1.04	w = 1/[σ^2(Fo^2) + (0.1219P)^2 + 26.206P] where P = (Fo^2 + 2Fc^2)/3
15908 reflections	(Δ/σ)max = 0.007
1109 parameters	Δρmax = 1.11 e Å^−3
749 restraints	Δρmin = −0.95 e Å^−3

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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
Zn1A	0.66895 (16)	0.3508 (3)	0.2725 (2)	0.0794 (11)	0.577 (17)
I11A	0.61844 (12)	0.3233 (2)	0.20124 (9)	0.1190 (12)	0.577 (17)
I12A	0.73171 (14)	0.2610 (2)	0.29551 (10)	0.1131 (12)	0.577 (17)
Zn2A	0.36669 (17)	0.6078 (5)	0.4367 (2)	0.0735 (12)	0.464 (12)
I21A	0.38279 (10)	0.7491 (2)	0.39779 (15)	0.1117 (13)	0.464 (12)
I22A	0.34414 (16)	0.6089 (4)	0.50962 (13)	0.1166 (12)	0.464 (12)
Zn3A	0.07189 (19)	0.6200 (4)	0.1010 (2)	0.0724 (13)	0.65 (2)
I31A	0.01207 (19)	0.6493 (4)	0.13747 (12)	0.1023 (12)	0.65 (2)
I32A	0.11032 (11)	0.73711 (18)	0.06434 (11)	0.0939 (11)	0.65 (2)
Zn1B	0.6804 (6)	0.3515 (5)	0.2861 (7)	0.153 (4)	0.423 (17)
I11B	0.6375 (8)	0.3092 (7)	0.2113 (5)	0.220 (6)	0.423 (17)
I12B	0.7460 (5)	0.2786 (7)	0.3168 (8)	0.202 (6)	0.423 (17)
Zn2B	0.3670 (3)	0.5948 (6)	0.4465 (3)	0.136 (4)	0.536 (12)
I21B	0.3356 (2)	0.5814 (8)	0.5159 (3)	0.196 (3)	0.536 (12)
I22B	0.38358 (16)	0.7421 (2)	0.4123 (3)	0.229 (3)	0.536 (12)
Zn3B	0.0771 (5)	0.6235 (6)	0.0970 (5)	0.098 (4)	0.35 (2)
I31B	0.0194 (3)	0.6614 (6)	0.1351 (3)	0.113 (2)	0.35 (2)
I32B	0.1157 (4)	0.7361 (4)	0.0650 (3)	0.156 (5)	0.35 (2)
N101	0.6388 (3)	0.3372 (5)	0.3248 (3)	0.096 (3)
C102	0.6070 (5)	0.3862 (10)	0.3252 (5)	0.125 (5)
H102	0.6008	0.4313	0.3032	0.150*
C103	0.5818 (4)	0.3769 (11)	0.3553 (5)	0.121 (5)
H103	0.5591	0.4143	0.3543	0.145*
C104	0.5912 (3)	0.3103 (6)	0.3873 (3)	0.078 (2)
C105	0.6247 (4)	0.2591 (7)	0.3880 (4)	0.093 (3)
H105	0.6319	0.2139	0.4098	0.111*
C106	0.6473 (4)	0.2742 (9)	0.3571 (5)	0.108 (4)
H106	0.6706	0.2386	0.3580	0.130*
N111	0.4165 (3)	0.5197 (6)	0.4476 (4)	0.096 (3)
C112	0.4353 (4)	0.5149 (14)	0.4146 (6)	0.145 (7)
H112	0.4265	0.5514	0.3894	0.174*
C113	0.4674 (4)	0.4595 (11)	0.4145 (5)	0.122 (5)
H113	0.4803	0.4573	0.3897	0.146*
C114	0.4809 (2)	0.4068 (5)	0.4511 (3)	0.071 (2)
C115	0.4616 (3)	0.4115 (5)	0.4852 (3)	0.078 (2)
H115	0.4703	0.3757	0.5107	0.093*
C116	0.4288 (3)	0.4692 (6)	0.4835 (3)	0.084 (2)
H116	0.4153	0.4724	0.5078	0.101*
N121	0.5584 (2)	−0.0180 (5)	0.5547 (2)	0.0760 (18)
C122	0.5278 (3)	0.0358 (6)	0.5540 (3)	0.077 (2)
H122	0.5086	0.0215	0.5718	0.092*
C123	0.5224 (2)	0.1131 (5)	0.5283 (2)	0.0668 (18)
H123	0.5000	0.1509	0.5288	0.080*
C124	0.5495 (2)	0.1340 (5)	0.5024 (2)	0.0676 (18)
C125	0.5804 (3)	0.0759 (7)	0.5013 (4)	0.088 (2)
H125	0.5989	0.0871	0.4823	0.105*
C126	0.5845 (3)	0.0001 (7)	0.5283 (3)	0.089 (3)
H126	0.6063	−0.0395	0.5280	0.107*
C131	0.5652 (3)	0.2974 (5)	0.4207 (3)	0.0719 (19)
N132	0.5368 (2)	0.3592 (5)	0.4218 (2)	0.0735 (17)
C133	0.5135 (2)	0.3432 (5)	0.4512 (3)	0.0667 (18)
N134	0.51678 (19)	0.2730 (4)	0.4786 (2)	0.0672 (15)
C135	0.5456 (2)	0.2167 (5)	0.4742 (2)	0.0664 (18)
N136	0.5711 (2)	0.2257 (5)	0.4463 (2)	0.0718 (17)
N141	0.3277 (2)	0.5305 (5)	0.3946 (3)	0.086 (2)
C142	0.3031 (3)	0.5741 (6)	0.3627 (4)	0.102 (4)
H142	0.3053	0.6374	0.3608	0.122*
C143	0.2748 (3)	0.5307 (5)	0.3327 (4)	0.098 (4)
H143	0.2579	0.5637	0.3103	0.117*
C144	0.2708 (2)	0.4401 (5)	0.3350 (3)	0.0682 (18)
C145	0.2971 (3)	0.3949 (6)	0.3674 (4)	0.099 (4)
H145	0.2962	0.3314	0.3694	0.119*
C146	0.3243 (3)	0.4429 (7)	0.3963 (4)	0.105 (4)
H146	0.3416	0.4114	0.4189	0.127*
N151	0.1133 (2)	0.5502 (4)	0.1461 (2)	0.081 (2)
C152	0.1042 (3)	0.4662 (6)	0.1558 (4)	0.100 (4)
H152	0.0803	0.4400	0.1402	0.120*
C153	0.1284 (3)	0.4162 (5)	0.1877 (4)	0.093 (3)
H153	0.1218	0.3559	0.1931	0.111*
C154	0.1621 (2)	0.4548 (4)	0.2116 (2)	0.0655 (18)
C155	0.1715 (3)	0.5415 (5)	0.2027 (3)	0.085 (3)
H155	0.1945	0.5699	0.2190	0.102*
C156	0.1462 (3)	0.5866 (5)	0.1691 (3)	0.089 (3)
H156	0.1528	0.6462	0.1623	0.106*
N161	0.1839 (3)	−0.0121 (4)	0.2773 (3)	0.090 (2)
C162	0.1604 (4)	0.0431 (6)	0.2509 (4)	0.098 (3)
H162	0.1384	0.0184	0.2310	0.117*
C163	0.1658 (4)	0.1333 (6)	0.2506 (4)	0.094 (3)
H163	0.1482	0.1702	0.2307	0.113*
C164	0.1974 (3)	0.1704 (5)	0.2797 (3)	0.0715 (19)
C165	0.2224 (4)	0.1138 (6)	0.3066 (5)	0.108 (4)
H165	0.2452	0.1365	0.3260	0.130*
C166	0.2141 (4)	0.0238 (7)	0.3054 (5)	0.118 (4)
H166	0.2306	−0.0146	0.3255	0.142*
C171	0.2395 (2)	0.3932 (5)	0.3038 (2)	0.0628 (16)
N172	0.21766 (19)	0.4443 (3)	0.2725 (2)	0.0643 (15)
C173	0.1878 (2)	0.4006 (4)	0.2463 (2)	0.0604 (16)
N174	0.17937 (19)	0.3148 (4)	0.2490 (2)	0.0634 (14)
C175	0.2043 (3)	0.2697 (5)	0.2796 (3)	0.0673 (17)
N176	0.2341 (2)	0.3046 (4)	0.3082 (2)	0.0688 (16)
C200	0.3884 (10)	0.134 (2)	0.6904 (11)	0.229 (17)	0.487 (9)
C201	0.3872 (10)	0.042 (3)	0.6949 (9)	0.215 (15)	0.487 (9)
C202	0.3575 (11)	−0.008 (2)	0.6685 (12)	0.240 (18)	0.487 (9)
H202	0.3567	−0.0711	0.6716	0.287*	0.487 (9)
C203	0.3289 (10)	0.035 (3)	0.6374 (11)	0.257 (18)	0.487 (9)
C204	0.3301 (10)	0.128 (3)	0.6328 (10)	0.232 (18)	0.487 (9)
H204	0.3105	0.1572	0.6116	0.279*	0.487 (9)
C205	0.3598 (12)	0.177 (2)	0.6593 (12)	0.230 (18)	0.487 (9)
H205	0.3606	0.2406	0.6562	0.276*	0.487 (9)
O206	0.4124 (11)	0.196 (3)	0.7147 (14)	0.27 (2)	0.487 (9)
H206	0.4287	0.1695	0.7344	0.405*	0.487 (9)
O207	0.4168 (11)	0.005 (3)	0.7279 (10)	0.198 (13)	0.487 (9)
C208	0.4170 (16)	−0.083 (3)	0.7344 (13)	0.171 (17)	0.487 (9)
H20A	0.4392	−0.0984	0.7582	0.257*	0.487 (9)
H20B	0.3917	−0.1006	0.7426	0.257*	0.487 (9)
H20C	0.4202	−0.1134	0.7072	0.257*	0.487 (9)
C209	0.3014 (15)	−0.013 (3)	0.6006 (16)	0.26 (2)	0.487 (9)
H209	0.2832	0.0225	0.5806	0.309*	0.487 (9)
O210	0.3008 (14)	−0.109 (3)	0.594 (2)	0.29 (2)	0.487 (9)
C400	0.4650 (11)	0.512 (2)	0.2745 (14)	0.208 (16)	0.5
C401	0.4856 (12)	0.4520 (16)	0.2526 (13)	0.210 (15)	0.5
C402	0.5169 (9)	0.482 (2)	0.2330 (8)	0.168 (13)	0.5
H402	0.5310	0.4407	0.2180	0.201*	0.5
C403	0.5275 (10)	0.572 (2)	0.2353 (13)	0.210 (15)	0.5
C404	0.5069 (14)	0.6320 (16)	0.257 (2)	0.200 (16)	0.5
H404	0.5142	0.6936	0.2589	0.240*	0.5
C405	0.4757 (13)	0.602 (2)	0.2769 (18)	0.223 (17)	0.5
H405	0.4616	0.6433	0.2919	0.267*	0.5
O406	0.4380 (9)	0.490 (3)	0.3001 (10)	0.189 (13)	0.5
H406	0.4161	0.4763	0.2839	0.284*	0.5
O407	0.4781 (10)	0.365 (2)	0.2657 (13)	0.189 (12)	0.5
C408	0.5045 (19)	0.301 (2)	0.262 (2)	0.17 (2)	0.5
H40A	0.4954	0.2441	0.2725	0.255*	0.5
H40B	0.5073	0.2954	0.2312	0.255*	0.5
H40C	0.5304	0.3171	0.2802	0.255*	0.5
C409	0.5577 (16)	0.616 (3)	0.212 (2)	0.24 (2)	0.5
H409	0.5623	0.6778	0.2173	0.290*	0.5
O410	0.5806 (14)	0.576 (4)	0.1814 (14)	0.29 (3)	0.5
C300	0.2973 (6)	−0.026 (2)	0.4183 (15)	0.217 (15)	0.487 (9)
C301	0.2657 (9)	−0.0851 (18)	0.4177 (16)	0.224 (15)	0.487 (9)
C302	0.2271 (7)	−0.052 (2)	0.4150 (14)	0.221 (16)	0.487 (9)
H302	0.2054	−0.0927	0.4146	0.265*	0.487 (9)
C303	0.2201 (7)	0.039 (2)	0.4128 (13)	0.233 (16)	0.487 (9)
C304	0.2518 (11)	0.0985 (18)	0.4134 (15)	0.247 (18)	0.487 (9)
H304	0.2471	0.1613	0.4119	0.297*	0.487 (9)
C305	0.2904 (8)	0.066 (2)	0.4161 (14)	0.223 (17)	0.487 (9)
H305	0.3120	0.1061	0.4165	0.268*	0.487 (9)
O306	0.3365 (9)	−0.044 (4)	0.418 (2)	0.34 (3)	0.487 (9)
H306	0.3384	−0.0937	0.4061	0.513*	0.487 (9)
O307	0.2799 (9)	−0.171 (2)	0.4313 (18)	0.225 (14)	0.487 (9)
C308	0.2543 (12)	−0.236 (3)	0.435 (3)	0.25 (3)	0.487 (9)
H30A	0.2690	−0.2906	0.4448	0.376*	0.487 (9)
H30B	0.2379	−0.2184	0.4566	0.376*	0.487 (9)
H30C	0.2370	−0.2461	0.4063	0.376*	0.487 (9)
C309	0.1795 (9)	0.080 (3)	0.3949 (14)	0.28 (2)	0.487 (9)
H309	0.1594	0.0427	0.3789	0.330*	0.487 (9)
O310	0.170 (2)	0.174 (4)	0.401 (3)	0.43 (3)	0.487 (9)
C500	0.4008 (13)	0.187 (4)	0.5662 (12)	0.33 (2)	0.487 (9)
C501	0.4307 (14)	0.244 (3)	0.5870 (13)	0.31 (2)	0.487 (9)
C502	0.4626 (12)	0.210 (3)	0.6172 (13)	0.32 (2)	0.487 (9)
H502	0.4830	0.2490	0.6315	0.390*	0.487 (9)
C503	0.4647 (14)	0.119 (3)	0.6265 (14)	0.32 (2)	0.487 (9)
C504	0.4348 (17)	0.062 (3)	0.6056 (17)	0.30 (2)	0.487 (9)
H504	0.4362	−0.0007	0.6120	0.364*	0.487 (9)
C505	0.4029 (15)	0.096 (3)	0.5755 (15)	0.31 (2)	0.487 (9)
H505	0.3825	0.0566	0.5612	0.367*	0.487 (9)
O506	0.3652 (15)	0.209 (5)	0.5401 (15)	0.45 (4)	0.487 (9)
H506	0.3631	0.2652	0.5385	0.678*	0.487 (9)
O507	0.4220 (17)	0.335 (3)	0.5796 (15)	0.31 (2)	0.487 (9)
C508	0.443 (2)	0.396 (4)	0.6061 (17)	0.27 (3)	0.487 (9)
H50A	0.4335	0.4559	0.5969	0.405*	0.487 (9)
H50B	0.4394	0.3850	0.6366	0.405*	0.487 (9)
H50C	0.4713	0.3901	0.6045	0.405*	0.487 (9)
C509	0.498 (2)	0.076 (4)	0.660 (2)	0.35 (3)	0.487 (9)
H509	0.5050	0.0162	0.6544	0.426*	0.487 (9)
O510	0.5185 (18)	0.120 (5)	0.700 (2)	0.38 (3)	0.487 (9)
C90A	0.515 (3)	0.290 (10)	0.623 (4)	0.50 (5)	0.513 (9)
H90A	0.5166	0.2653	0.5939	0.597*	0.513 (9)
H90B	0.5381	0.3291	0.6331	0.597*	0.513 (9)
C91A	0.476 (5)	0.344 (6)	0.620 (4)	0.48 (5)	0.513 (9)
H91A	0.4720	0.3620	0.6502	0.575*	0.513 (9)
H91B	0.4772	0.3993	0.6027	0.575*	0.513 (9)
C92A	0.441 (3)	0.286 (11)	0.598 (5)	0.49 (5)	0.513 (9)
H92A	0.4312	0.3071	0.5676	0.583*	0.513 (9)
H92B	0.4183	0.2919	0.6146	0.583*	0.513 (9)
C93A	0.454 (3)	0.187 (9)	0.598 (4)	0.50 (5)	0.513 (9)
H93A	0.4708	0.1796	0.5754	0.603*	0.513 (9)
H93B	0.4296	0.1494	0.5890	0.603*	0.513 (9)
C94A	0.476 (4)	0.157 (8)	0.643 (5)	0.50 (5)	0.513 (9)
H94A	0.4593	0.1640	0.6655	0.602*	0.513 (9)
H94B	0.4835	0.0926	0.6418	0.602*	0.513 (9)
C95A	0.515 (4)	0.212 (10)	0.656 (4)	0.49 (5)	0.513 (9)
H95A	0.5385	0.1740	0.6566	0.590*	0.513 (9)
H95B	0.5161	0.2369	0.6865	0.590*	0.513 (9)
C90B	0.386 (3)	−0.069 (8)	0.696 (5)	0.47 (5)	0.513 (9)
H90C	0.3823	−0.1186	0.6741	0.562*	0.513 (9)
H90D	0.3598	−0.0568	0.7045	0.562*	0.513 (9)
C91B	0.417 (5)	−0.094 (7)	0.737 (4)	0.48 (5)	0.513 (9)
H91C	0.4070	−0.0814	0.7638	0.572*	0.513 (9)
H91D	0.4237	−0.1587	0.7359	0.572*	0.513 (9)
C92B	0.456 (2)	−0.039 (10)	0.736 (4)	0.49 (5)	0.513 (9)
H92C	0.4780	−0.0613	0.7590	0.590*	0.513 (9)
H92D	0.4639	−0.0424	0.7071	0.590*	0.513 (9)
C93B	0.446 (4)	0.059 (8)	0.747 (4)	0.51 (5)	0.513 (9)
H93C	0.4687	0.0987	0.7451	0.611*	0.513 (9)
H93D	0.4393	0.0632	0.7766	0.611*	0.513 (9)
C94B	0.409 (4)	0.089 (6)	0.712 (5)	0.50 (5)	0.513 (9)
H94C	0.4144	0.1470	0.6989	0.602*	0.513 (9)
H94D	0.3853	0.0954	0.7260	0.602*	0.513 (9)
C95B	0.401 (3)	0.016 (10)	0.675 (2)	0.49 (5)	0.513 (9)
H95C	0.3807	0.0370	0.6502	0.590*	0.513 (9)
H95D	0.4259	0.0021	0.6643	0.590*	0.513 (9)
C90C	0.283 (3)	−0.122 (5)	0.526 (4)	0.41 (4)	0.513 (9)
H90E	0.2991	−0.1762	0.5358	0.498*	0.513 (9)
H90F	0.2548	−0.1357	0.5296	0.498*	0.513 (9)
C91C	0.284 (3)	−0.101 (7)	0.478 (3)	0.39 (4)	0.513 (9)
H91E	0.3033	−0.1408	0.4674	0.467*	0.513 (9)
H91F	0.2573	−0.1108	0.4598	0.467*	0.513 (9)
C92C	0.297 (2)	−0.003 (8)	0.474 (2)	0.39 (4)	0.513 (9)
H92E	0.2945	0.0121	0.4424	0.467*	0.513 (9)
H92F	0.3248	0.0045	0.4886	0.467*	0.513 (9)
C93C	0.271 (3)	0.063 (6)	0.495 (4)	0.43 (4)	0.513 (9)
H93E	0.2426	0.0596	0.4786	0.512*	0.513 (9)
H93F	0.2803	0.1247	0.4921	0.512*	0.513 (9)
C94C	0.272 (4)	0.040 (7)	0.544 (4)	0.44 (4)	0.513 (9)
H94E	0.2445	0.0277	0.5489	0.522*	0.513 (9)
H94F	0.2827	0.0917	0.5624	0.522*	0.513 (9)
C95C	0.299 (3)	−0.043 (9)	0.556 (2)	0.42 (4)	0.513 (9)
H95E	0.3263	−0.0289	0.5526	0.506*	0.513 (9)
H95F	0.2992	−0.0586	0.5874	0.506*	0.513 (9)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Zn1A	0.125 (2)	0.0389 (12)	0.0763 (17)	−0.0044 (11)	0.0238 (16)	0.0051 (9)
I11A	0.196 (3)	0.0708 (9)	0.0827 (13)	−0.0297 (11)	0.0070 (12)	−0.0154 (7)
I12A	0.162 (2)	0.0571 (9)	0.138 (2)	0.0360 (9)	0.0728 (16)	0.0339 (10)
Zn2A	0.066 (2)	0.056 (2)	0.084 (2)	0.0090 (14)	−0.022 (2)	−0.0007 (15)
I21A	0.1105 (18)	0.0656 (11)	0.134 (2)	−0.0166 (9)	−0.0424 (18)	0.0220 (10)
I22A	0.0916 (17)	0.161 (3)	0.0886 (15)	0.0045 (15)	−0.0060 (10)	−0.0391 (15)
Zn3A	0.085 (2)	0.057 (3)	0.0637 (17)	0.0201 (14)	−0.0163 (15)	−0.0059 (13)
I31A	0.1203 (18)	0.104 (2)	0.0778 (11)	0.0527 (16)	0.0058 (13)	−0.0037 (10)
I32A	0.1078 (16)	0.0470 (10)	0.1141 (16)	0.0061 (9)	−0.0131 (13)	0.0021 (8)
Zn1B	0.270 (11)	0.039 (2)	0.186 (9)	−0.015 (4)	0.134 (8)	0.002 (4)
I11B	0.419 (15)	0.091 (3)	0.175 (6)	−0.100 (6)	0.119 (8)	−0.060 (3)
I12B	0.243 (8)	0.087 (3)	0.330 (13)	0.076 (4)	0.194 (9)	0.105 (6)
Zn2B	0.133 (4)	0.065 (3)	0.164 (6)	0.027 (2)	−0.093 (4)	−0.026 (3)
I21B	0.120 (3)	0.252 (7)	0.192 (4)	0.049 (4)	−0.038 (3)	−0.120 (4)
I22B	0.251 (4)	0.0569 (10)	0.284 (5)	−0.0253 (13)	−0.201 (4)	0.0248 (17)
Zn3B	0.149 (8)	0.026 (3)	0.089 (6)	0.003 (3)	−0.055 (5)	−0.009 (2)
I31B	0.136 (4)	0.068 (2)	0.109 (4)	0.025 (2)	−0.044 (3)	−0.0051 (17)
I32B	0.200 (7)	0.048 (2)	0.173 (6)	−0.030 (3)	−0.089 (5)	0.021 (2)
N101	0.139 (8)	0.053 (4)	0.104 (6)	−0.005 (4)	0.045 (5)	0.012 (4)
C102	0.146 (11)	0.104 (9)	0.133 (11)	0.017 (8)	0.044 (9)	0.054 (8)
C103	0.115 (9)	0.122 (10)	0.128 (10)	0.011 (8)	0.033 (8)	0.055 (9)
C104	0.092 (6)	0.064 (4)	0.078 (5)	−0.011 (4)	0.014 (4)	0.009 (4)
C105	0.114 (7)	0.069 (5)	0.098 (6)	0.007 (5)	0.026 (6)	0.018 (5)
C106	0.126 (9)	0.088 (7)	0.124 (9)	0.017 (6)	0.056 (8)	0.018 (7)
N111	0.077 (4)	0.074 (5)	0.119 (7)	0.009 (4)	−0.027 (5)	0.016 (4)
C112	0.109 (9)	0.185 (17)	0.138 (11)	0.054 (10)	0.014 (9)	0.088 (12)
C113	0.109 (8)	0.135 (11)	0.125 (9)	0.050 (8)	0.027 (7)	0.064 (9)
C114	0.061 (4)	0.061 (4)	0.080 (5)	−0.003 (3)	−0.012 (3)	0.008 (3)
C115	0.090 (5)	0.053 (4)	0.077 (5)	0.012 (4)	−0.019 (4)	−0.001 (3)
C116	0.086 (5)	0.068 (5)	0.087 (5)	0.004 (4)	−0.017 (4)	−0.011 (4)
N121	0.089 (4)	0.057 (3)	0.071 (4)	−0.003 (3)	−0.012 (3)	0.009 (3)
C122	0.081 (5)	0.074 (5)	0.065 (4)	−0.008 (4)	−0.015 (3)	0.014 (4)
C123	0.063 (4)	0.059 (4)	0.068 (4)	−0.008 (3)	−0.016 (3)	0.003 (3)
C124	0.075 (4)	0.059 (4)	0.059 (3)	0.007 (3)	−0.013 (3)	0.002 (3)
C125	0.101 (6)	0.070 (5)	0.094 (6)	0.017 (5)	0.021 (5)	0.013 (4)
C126	0.107 (7)	0.071 (5)	0.088 (5)	0.021 (5)	0.018 (5)	0.021 (5)
C131	0.076 (4)	0.057 (4)	0.072 (4)	−0.007 (3)	−0.011 (3)	0.006 (3)
N132	0.074 (4)	0.060 (3)	0.079 (4)	−0.005 (3)	−0.006 (3)	0.010 (3)
C133	0.067 (4)	0.053 (3)	0.069 (4)	−0.009 (3)	−0.014 (3)	0.009 (3)
N134	0.071 (3)	0.056 (3)	0.063 (3)	−0.004 (3)	−0.018 (3)	0.009 (2)
C135	0.069 (4)	0.063 (4)	0.058 (3)	−0.004 (3)	−0.013 (3)	0.005 (3)
N136	0.079 (4)	0.059 (3)	0.069 (3)	−0.010 (3)	−0.009 (3)	0.008 (3)
N141	0.082 (4)	0.052 (3)	0.105 (5)	0.013 (3)	−0.030 (4)	−0.007 (3)
C142	0.101 (6)	0.052 (4)	0.126 (8)	−0.003 (4)	−0.050 (6)	−0.001 (4)
C143	0.095 (6)	0.046 (4)	0.126 (7)	0.006 (4)	−0.048 (6)	0.012 (4)
C144	0.071 (4)	0.050 (3)	0.073 (4)	0.011 (3)	−0.014 (3)	0.004 (3)
C145	0.115 (7)	0.049 (4)	0.109 (7)	0.015 (4)	−0.046 (6)	−0.001 (4)
C146	0.107 (7)	0.066 (5)	0.116 (7)	0.019 (5)	−0.053 (6)	−0.007 (5)
N151	0.103 (5)	0.043 (3)	0.079 (4)	0.006 (3)	−0.031 (4)	−0.004 (3)
C152	0.112 (7)	0.054 (4)	0.108 (7)	−0.007 (4)	−0.052 (6)	0.002 (4)
C153	0.105 (6)	0.043 (3)	0.109 (7)	−0.006 (4)	−0.037 (5)	0.009 (4)
C154	0.081 (4)	0.034 (3)	0.072 (4)	0.011 (3)	−0.012 (3)	−0.003 (3)
C155	0.108 (6)	0.040 (3)	0.086 (5)	−0.001 (3)	−0.039 (5)	−0.007 (3)
C156	0.111 (6)	0.043 (3)	0.091 (5)	0.010 (4)	−0.037 (5)	−0.002 (3)
N161	0.123 (6)	0.038 (3)	0.111 (6)	−0.008 (3)	0.026 (5)	0.001 (3)
C162	0.122 (8)	0.044 (4)	0.116 (7)	−0.010 (4)	−0.004 (6)	0.000 (4)
C163	0.120 (8)	0.053 (4)	0.096 (6)	−0.005 (4)	−0.012 (5)	0.006 (4)
C164	0.093 (5)	0.036 (3)	0.084 (5)	0.003 (3)	0.011 (4)	0.005 (3)
C165	0.122 (8)	0.049 (4)	0.134 (9)	0.001 (5)	−0.028 (7)	0.021 (5)
C166	0.129 (9)	0.055 (5)	0.157 (11)	0.017 (6)	−0.008 (8)	0.032 (6)
C171	0.068 (4)	0.043 (3)	0.070 (4)	0.011 (3)	−0.007 (3)	0.004 (3)
N172	0.077 (3)	0.031 (2)	0.074 (3)	0.007 (2)	−0.017 (3)	−0.002 (2)
C173	0.071 (4)	0.035 (3)	0.068 (4)	0.009 (2)	−0.007 (3)	−0.002 (2)
N174	0.075 (3)	0.035 (2)	0.073 (3)	0.004 (2)	−0.005 (3)	0.000 (2)
C175	0.078 (4)	0.050 (3)	0.068 (4)	0.004 (3)	−0.001 (3)	0.007 (3)
N176	0.083 (4)	0.042 (3)	0.073 (3)	0.008 (3)	−0.006 (3)	0.004 (2)
C200	0.23 (3)	0.30 (4)	0.21 (3)	0.00 (3)	0.18 (2)	−0.04 (3)
C201	0.23 (3)	0.29 (3)	0.17 (3)	0.03 (3)	0.14 (2)	−0.03 (3)
C202	0.24 (4)	0.31 (4)	0.21 (3)	0.03 (3)	0.15 (3)	−0.01 (3)
C203	0.26 (3)	0.31 (4)	0.25 (3)	0.04 (3)	0.16 (3)	−0.02 (3)
C204	0.26 (3)	0.27 (4)	0.22 (3)	0.05 (3)	0.19 (3)	−0.05 (3)
C205	0.25 (4)	0.28 (4)	0.21 (3)	0.03 (3)	0.18 (3)	−0.02 (3)
O206	0.25 (4)	0.34 (5)	0.27 (4)	−0.07 (4)	0.20 (3)	−0.11 (4)
O207	0.22 (3)	0.22 (3)	0.17 (2)	−0.04 (3)	0.08 (2)	−0.06 (2)
C208	0.25 (4)	0.16 (4)	0.12 (2)	0.04 (4)	0.08 (3)	0.02 (3)
C209	0.25 (4)	0.27 (4)	0.30 (4)	0.03 (4)	0.15 (4)	0.00 (4)
O210	0.26 (4)	0.19 (3)	0.46 (6)	0.10 (3)	0.16 (4)	0.13 (4)
C400	0.18 (3)	0.20 (3)	0.24 (3)	0.00 (3)	0.03 (3)	−0.04 (3)
C401	0.19 (3)	0.21 (3)	0.21 (3)	0.01 (2)	−0.01 (3)	−0.03 (3)
C402	0.16 (2)	0.21 (3)	0.107 (17)	0.04 (2)	−0.055 (15)	−0.065 (19)
C403	0.18 (3)	0.22 (3)	0.21 (3)	−0.03 (3)	−0.01 (2)	−0.01 (3)
C404	0.18 (3)	0.17 (3)	0.25 (4)	−0.05 (3)	0.04 (3)	−0.03 (3)
C405	0.19 (3)	0.21 (3)	0.27 (4)	−0.02 (3)	0.03 (3)	−0.05 (3)
O406	0.16 (2)	0.26 (4)	0.15 (2)	−0.02 (2)	0.034 (17)	0.01 (2)
O407	0.19 (2)	0.16 (2)	0.21 (3)	0.01 (2)	0.02 (2)	0.02 (2)
C408	0.21 (4)	0.099 (17)	0.22 (6)	−0.03 (3)	0.07 (4)	0.01 (3)
C409	0.20 (4)	0.24 (4)	0.25 (4)	−0.03 (3)	−0.04 (3)	0.01 (4)
O410	0.28 (5)	0.32 (5)	0.21 (4)	−0.15 (4)	−0.06 (3)	0.03 (4)
C300	0.103 (15)	0.25 (3)	0.29 (3)	0.07 (2)	0.04 (2)	0.08 (3)
C301	0.15 (2)	0.22 (3)	0.30 (3)	0.04 (2)	0.04 (2)	0.09 (3)
C302	0.16 (3)	0.26 (4)	0.26 (3)	0.05 (3)	0.09 (3)	0.06 (3)
C303	0.21 (3)	0.29 (4)	0.23 (3)	0.07 (3)	0.13 (3)	0.02 (3)
C304	0.21 (3)	0.30 (4)	0.26 (3)	0.08 (3)	0.10 (3)	0.05 (3)
C305	0.15 (2)	0.27 (4)	0.27 (3)	0.05 (3)	0.07 (3)	0.05 (3)
O306	0.14 (2)	0.40 (6)	0.50 (7)	0.10 (3)	0.09 (4)	0.06 (6)
O307	0.129 (18)	0.18 (3)	0.37 (4)	0.041 (18)	0.06 (2)	0.12 (3)
C308	0.12 (3)	0.26 (6)	0.39 (7)	0.07 (3)	0.10 (4)	0.02 (6)
C309	0.30 (4)	0.36 (5)	0.22 (3)	0.10 (4)	0.18 (3)	0.01 (4)
O310	0.48 (7)	0.40 (5)	0.43 (7)	0.16 (4)	0.15 (6)	−0.03 (4)
C500	0.40 (4)	0.42 (4)	0.24 (3)	0.03 (4)	0.21 (3)	−0.03 (3)
C501	0.40 (4)	0.39 (4)	0.21 (3)	0.05 (3)	0.24 (3)	−0.02 (3)
C502	0.37 (4)	0.41 (4)	0.27 (3)	0.07 (3)	0.26 (3)	−0.02 (3)
C503	0.36 (4)	0.38 (4)	0.30 (3)	0.11 (3)	0.23 (3)	−0.04 (3)
C504	0.35 (4)	0.35 (4)	0.27 (4)	0.07 (3)	0.23 (3)	−0.06 (3)
C505	0.37 (4)	0.37 (4)	0.24 (3)	0.08 (4)	0.22 (3)	−0.07 (3)
O506	0.58 (7)	0.62 (7)	0.23 (4)	−0.07 (7)	0.26 (5)	−0.02 (5)
O507	0.44 (4)	0.35 (5)	0.19 (3)	0.00 (4)	0.18 (3)	0.03 (3)
C508	0.43 (7)	0.26 (6)	0.11 (3)	−0.10 (6)	0.04 (4)	0.03 (4)
C509	0.39 (5)	0.39 (5)	0.32 (5)	0.11 (4)	0.16 (4)	−0.02 (4)
O510	0.35 (5)	0.43 (6)	0.37 (6)	0.25 (5)	0.09 (5)	−0.05 (5)
C90A	0.53 (6)	0.53 (6)	0.44 (6)	−0.03 (5)	0.12 (5)	−0.01 (5)
C91A	0.50 (6)	0.53 (6)	0.43 (6)	−0.03 (5)	0.14 (5)	0.00 (5)
C92A	0.51 (6)	0.54 (6)	0.43 (6)	−0.01 (5)	0.15 (5)	0.01 (5)
C93A	0.52 (6)	0.57 (6)	0.43 (6)	0.01 (5)	0.15 (5)	0.01 (5)
C94A	0.52 (6)	0.57 (6)	0.43 (6)	0.00 (5)	0.14 (5)	0.01 (5)
C95A	0.52 (6)	0.54 (6)	0.43 (6)	−0.03 (5)	0.13 (5)	0.00 (5)
C90B	0.49 (6)	0.42 (6)	0.49 (6)	0.03 (5)	0.09 (5)	0.00 (5)
C91B	0.50 (6)	0.43 (6)	0.50 (6)	0.04 (5)	0.09 (5)	0.00 (5)
C92B	0.52 (6)	0.44 (6)	0.50 (6)	0.03 (5)	0.06 (5)	0.01 (5)
C93B	0.53 (6)	0.47 (6)	0.51 (6)	0.03 (5)	0.05 (5)	0.00 (5)
C94B	0.52 (6)	0.47 (6)	0.50 (6)	0.03 (5)	0.06 (5)	0.01 (5)
C95B	0.51 (6)	0.45 (6)	0.50 (6)	0.03 (5)	0.07 (5)	0.01 (5)
C90C	0.33 (4)	0.45 (6)	0.45 (5)	0.03 (4)	0.05 (4)	0.03 (5)
C91C	0.30 (4)	0.45 (6)	0.42 (5)	0.04 (4)	0.06 (4)	0.02 (5)
C92C	0.29 (4)	0.45 (6)	0.43 (5)	0.03 (4)	0.06 (4)	0.02 (5)
C93C	0.34 (5)	0.48 (6)	0.44 (5)	0.01 (4)	0.04 (4)	0.03 (5)
C94C	0.36 (5)	0.48 (6)	0.45 (5)	0.00 (4)	0.05 (4)	0.03 (5)
C95C	0.35 (5)	0.45 (6)	0.45 (5)	0.02 (4)	0.04 (4)	0.03 (5)

Geometric parameters (Å, º)

Zn1A—N101	2.075 (11)	O206—H206	0.8400
Zn1A—N161^i	2.107 (8)	O207—C208	1.32 (4)
Zn1A—I12A	2.511 (6)	C208—H20A	0.9800
Zn1A—I11A	2.561 (4)	C208—H20B	0.9800
Zn2A—N141	2.036 (10)	C208—H20C	0.9800
Zn2A—N111	2.123 (10)	C209—O210	1.45 (4)
Zn2A—I22A	2.505 (8)	C209—H209	0.9500
Zn2A—I21A	2.535 (8)	C400—O406	1.36 (3)
Zn3A—N151	2.070 (9)	C400—C401	1.3900
Zn3A—N121^ii	2.079 (9)	C400—C405	1.3900
Zn3A—I31A	2.539 (8)	C401—C402	1.3900
Zn3A—I32A	2.567 (8)	C401—O407	1.40 (3)
Zn1B—N101	2.022 (14)	C402—C403	1.3900
Zn1B—N161^i	2.060 (10)	C402—H402	0.9500
Zn1B—I12B	2.507 (14)	C403—C404	1.3900
Zn1B—I11B	2.571 (13)	C403—C409	1.517 (14)
Zn2B—N111	2.019 (12)	C404—C405	1.3900
Zn2B—N141	2.117 (10)	C404—H404	0.9500
Zn2B—I22B	2.547 (10)	C405—H405	0.9500
Zn2B—I21B	2.569 (13)	O406—H406	0.8400
Zn3B—N121^ii	2.068 (11)	O407—C408	1.32 (4)
Zn3B—N151	2.078 (13)	C408—H40A	0.9800
Zn3B—I32B	2.451 (17)	C408—H40B	0.9800
Zn3B—I31B	2.531 (17)	C408—H40C	0.9800
N101—C102	1.309 (18)	C409—O410	1.45 (4)
N101—C106	1.363 (16)	C409—H409	0.9500
C102—C103	1.38 (2)	C300—O306	1.36 (3)
C102—H102	0.9500	C300—C301	1.3900
C103—C104	1.395 (15)	C300—C305	1.3900
C103—H103	0.9500	C301—C302	1.3900
C104—C105	1.371 (16)	C301—O307	1.40 (3)
C104—C131	1.488 (14)	C302—C303	1.3900
C105—C106	1.349 (17)	C302—H302	0.9500
C105—H105	0.9500	C303—C304	1.3900
C106—H106	0.9500	C303—C309	1.520 (14)
N111—C112	1.303 (19)	C304—C305	1.3900
N111—C116	1.341 (13)	C304—H304	0.9500
C112—C113	1.37 (2)	C305—H305	0.9500
C112—H112	0.9500	O306—H306	0.8400
C113—C114	1.381 (13)	O307—C308	1.32 (4)
C113—H113	0.9500	C308—H30A	0.9800
C114—C115	1.341 (14)	C308—H30B	0.9800
C114—C133	1.460 (12)	C308—H30C	0.9800
C115—C116	1.404 (13)	C309—O310	1.46 (4)
C115—H115	0.9500	C309—H309	0.9500
C116—H116	0.9500	C500—O506	1.37 (3)
N121—C122	1.313 (13)	C500—C501	1.3900
N121—C126	1.338 (14)	C500—C505	1.3900
N121—Zn3B^iii	2.068 (11)	C501—C502	1.3900
N121—Zn3A^iii	2.079 (9)	C501—O507	1.40 (3)
C122—C123	1.394 (11)	C502—C503	1.3900
C122—H122	0.9500	C502—H502	0.9500
C123—C124	1.364 (13)	C503—C504	1.3900
C123—H123	0.9500	C503—C509	1.513 (14)
C124—C125	1.368 (13)	C504—C505	1.3900
C124—C135	1.502 (11)	C504—H504	0.9500
C125—C126	1.398 (13)	C505—H505	0.9500
C125—H125	0.9500	O506—H506	0.8400
C126—H126	0.9500	O507—C508	1.33 (4)
C131—N136	1.323 (10)	C508—H50A	0.9800
C131—N132	1.343 (12)	C508—H50B	0.9800
N132—C133	1.331 (12)	C508—H50C	0.9800
C133—N134	1.338 (10)	C509—O510	1.46 (5)
N134—C135	1.318 (12)	C509—H509	0.9500
C135—N136	1.337 (12)	C90A—C95A	1.54 (2)
N141—C146	1.314 (13)	C90A—C91A	1.54 (2)
N141—C142	1.339 (11)	C90A—H90A	0.9900
C142—C143	1.369 (12)	C90A—H90B	0.9900
C142—H142	0.9500	C91A—C92A	1.53 (2)
C143—C144	1.361 (11)	C91A—H91A	0.9900
C143—H143	0.9500	C91A—H91B	0.9900
C144—C145	1.388 (10)	C92A—C93A	1.54 (2)
C144—C171	1.475 (10)	C92A—H92A	0.9900
C145—C146	1.364 (13)	C92A—H92B	0.9900
C145—H145	0.9500	C93A—C94A	1.54 (2)
C146—H146	0.9500	C93A—H93A	0.9900
N151—C156	1.325 (12)	C93A—H93B	0.9900
N151—C152	1.339 (12)	C94A—C95A	1.54 (2)
C152—C153	1.380 (12)	C94A—H94A	0.9900
C152—H152	0.9500	C94A—H94B	0.9900
C153—C154	1.371 (11)	C95A—H95A	0.9900
C153—H153	0.9500	C95A—H95B	0.9900
C154—C155	1.372 (11)	C90B—C95B	1.54 (2)
C154—C173	1.489 (9)	C90B—C91B	1.55 (2)
C155—C156	1.394 (11)	C90B—H90C	0.9900
C155—H155	0.9500	C90B—H90D	0.9900
C156—H156	0.9500	C91B—C92B	1.55 (2)
N161—C162	1.318 (14)	C91B—H91C	0.9900
N161—C166	1.330 (17)	C91B—H91D	0.9900
N161—Zn1B^iv	2.060 (10)	C92B—C93B	1.55 (2)
N161—Zn1A^iv	2.107 (8)	C92B—H92C	0.9900
C162—C163	1.359 (13)	C92B—H92D	0.9900
C162—H162	0.9500	C93B—C94B	1.55 (2)
C163—C164	1.383 (14)	C93B—H93C	0.9900
C163—H163	0.9500	C93B—H93D	0.9900
C164—C165	1.367 (13)	C94B—C95B	1.56 (2)
C164—C175	1.499 (10)	C94B—H94C	0.9900
C165—C166	1.372 (15)	C94B—H94D	0.9900
C165—H165	0.9500	C95B—H95C	0.9900
C166—H166	0.9500	C95B—H95D	0.9900
C171—N172	1.342 (8)	C90C—C91C	1.53 (2)
C171—N176	1.346 (10)	C90C—C95C	1.54 (2)
N172—C173	1.345 (9)	C90C—H90E	0.9900
C173—N174	1.318 (9)	C90C—H90F	0.9900
N174—C175	1.330 (9)	C91C—C92C	1.53 (2)
C175—N176	1.323 (11)	C91C—H91E	0.9900
C200—O206	1.36 (3)	C91C—H91F	0.9900
C200—C201	1.3900	C92C—C93C	1.54 (2)
C200—C205	1.3900	C92C—H92E	0.9900
C201—C202	1.3900	C92C—H92F	0.9900
C201—O207	1.40 (3)	C93C—C94C	1.54 (2)
C202—C203	1.3900	C93C—H93E	0.9900
C202—H202	0.9500	C93C—H93F	0.9900
C203—C204	1.3900	C94C—C95C	1.54 (2)
C203—C209	1.513 (14)	C94C—H94E	0.9900
C204—C205	1.3900	C94C—H94F	0.9900
C204—H204	0.9500	C95C—H95E	0.9900
C205—H205	0.9500	C95C—H95F	0.9900
N101—Zn1A—N161^i	100.8 (4)	H20A—C208—H20B	109.5
N101—Zn1A—I12A	104.2 (3)	O207—C208—H20C	109.5
N161^i—Zn1A—I12A	108.5 (4)	H20A—C208—H20C	109.5
N101—Zn1A—I11A	107.5 (4)	H20B—C208—H20C	109.5
N161^i—Zn1A—I11A	109.3 (3)	O210—C209—C203	125 (3)
I12A—Zn1A—I11A	124.0 (2)	O210—C209—H209	117.5
N141—Zn2A—N111	99.0 (4)	C203—C209—H209	117.5
N141—Zn2A—I22A	107.8 (4)	O406—C400—C401	125 (3)
N111—Zn2A—I22A	103.3 (4)	O406—C400—C405	114 (3)
N141—Zn2A—I21A	110.0 (4)	C401—C400—C405	120.0
N111—Zn2A—I21A	110.7 (4)	C400—C401—C402	120.0
I22A—Zn2A—I21A	123.3 (3)	C400—C401—O407	109 (2)
N151—Zn3A—N121^ii	97.4 (3)	C402—C401—O407	128 (2)
N151—Zn3A—I31A	107.0 (4)	C403—C402—C401	120.0
N121^ii—Zn3A—I31A	109.7 (4)	C403—C402—H402	120.0
N151—Zn3A—I32A	107.4 (4)	C401—C402—H402	120.0
N121^ii—Zn3A—I32A	105.2 (4)	C404—C403—C402	120.0
I31A—Zn3A—I32A	126.4 (3)	C404—C403—C409	114 (2)
N101—Zn1B—N161^i	104.3 (6)	C402—C403—C409	126 (2)
N101—Zn1B—I12B	113.8 (7)	C403—C404—C405	120.0
N161^i—Zn1B—I12B	114.2 (7)	C403—C404—H404	120.0
N101—Zn1B—I11B	99.2 (7)	C405—C404—H404	120.0
N161^i—Zn1B—I11B	99.2 (7)	C404—C405—C400	120.0
I12B—Zn1B—I11B	123.4 (5)	C404—C405—H405	120.0
N111—Zn2B—N141	99.8 (5)	C400—C405—H405	120.0
N111—Zn2B—I22B	103.8 (5)	C400—O406—H406	109.5
N141—Zn2B—I22B	103.6 (4)	C408—O407—C401	118 (3)
N111—Zn2B—I21B	114.6 (5)	O407—C408—H40A	109.5
N141—Zn2B—I21B	107.0 (5)	O407—C408—H40B	109.5
I22B—Zn2B—I21B	124.8 (4)	H40A—C408—H40B	109.5
N121^ii—Zn3B—N151	97.5 (5)	O407—C408—H40C	109.5
N121^ii—Zn3B—I32B	113.1 (8)	H40A—C408—H40C	109.5
N151—Zn3B—I32B	111.3 (7)	H40B—C408—H40C	109.5
N121^ii—Zn3B—I31B	106.8 (7)	O410—C409—C403	129 (3)
N151—Zn3B—I31B	100.8 (7)	O410—C409—H409	115.6
I32B—Zn3B—I31B	123.6 (5)	C403—C409—H409	115.6
C102—N101—C106	116.3 (10)	O306—C300—C301	129 (3)
C102—N101—Zn1B	128.0 (9)	O306—C300—C305	111 (3)
C106—N101—Zn1B	115.3 (10)	C301—C300—C305	120.0
C102—N101—Zn1A	118.7 (8)	C302—C301—C300	120.0
C106—N101—Zn1A	124.6 (8)	C302—C301—O307	127 (2)
N101—C102—C103	124.5 (12)	C300—C301—O307	110 (2)
N101—C102—H102	117.8	C303—C302—C301	120.0
C103—C102—H102	117.8	C303—C302—H302	120.0
C102—C103—C104	117.2 (13)	C301—C302—H302	120.0
C102—C103—H103	121.4	C304—C303—C302	120.0
C104—C103—H103	121.4	C304—C303—C309	114 (2)
C105—C104—C103	119.3 (11)	C302—C303—C309	123 (2)
C105—C104—C131	121.1 (8)	C303—C304—C305	120.0
C103—C104—C131	119.6 (10)	C303—C304—H304	120.0
C106—C105—C104	118.5 (10)	C305—C304—H304	120.0
C106—C105—H105	120.8	C304—C305—C300	120.0
C104—C105—H105	120.8	C304—C305—H305	120.0
C105—C106—N101	124.2 (12)	C300—C305—H305	120.0
C105—C106—H106	117.9	C300—O306—H306	109.5
N101—C106—H106	117.9	C308—O307—C301	120 (3)
C112—N111—C116	119.4 (10)	O307—C308—H30A	109.5
C112—N111—Zn2B	123.2 (8)	O307—C308—H30B	109.5
C116—N111—Zn2B	117.3 (10)	H30A—C308—H30B	109.5
C112—N111—Zn2A	113.9 (7)	O307—C308—H30C	109.5
C116—N111—Zn2A	126.7 (9)	H30A—C308—H30C	109.5
N111—C112—C113	122.8 (11)	H30B—C308—H30C	109.5
N111—C112—H112	118.6	O310—C309—C303	124 (3)
C113—C112—H112	118.6	O310—C309—H309	118.2
C112—C113—C114	119.2 (13)	C303—C309—H309	118.2
C112—C113—H113	120.4	O506—C500—C501	128 (3)
C114—C113—H113	120.4	O506—C500—C505	111 (3)
C115—C114—C113	118.3 (9)	C501—C500—C505	120.0
C115—C114—C133	120.9 (7)	C502—C501—C500	120.0
C113—C114—C133	120.7 (10)	C502—C501—O507	125 (3)
C114—C115—C116	120.3 (8)	C500—C501—O507	114 (3)
C114—C115—H115	119.9	C501—C502—C503	120.0
C116—C115—H115	119.9	C501—C502—H502	120.0
N111—C116—C115	120.1 (11)	C503—C502—H502	120.0
N111—C116—H116	120.0	C502—C503—C504	120.0
C115—C116—H116	120.0	C502—C503—C509	124 (3)
C122—N121—C126	118.7 (7)	C504—C503—C509	116 (3)
C122—N121—Zn3B^iii	128.8 (9)	C505—C504—C503	120.0
C126—N121—Zn3B^iii	112.1 (8)	C505—C504—H504	120.0
C122—N121—Zn3A^iii	122.2 (7)	C503—C504—H504	120.0
C126—N121—Zn3A^iii	118.6 (6)	C504—C505—C500	120.0
N121—C122—C123	122.5 (9)	C504—C505—H505	120.0
N121—C122—H122	118.7	C500—C505—H505	120.0
C123—C122—H122	118.7	C500—O506—H506	109.5
C124—C123—C122	119.3 (8)	C508—O507—C501	119 (3)
C124—C123—H123	120.4	O507—C508—H50A	109.5
C122—C123—H123	120.4	O507—C508—H50B	109.5
C123—C124—C125	118.5 (8)	H50A—C508—H50B	109.5
C123—C124—C135	121.9 (7)	O507—C508—H50C	109.5
C125—C124—C135	119.5 (9)	H50A—C508—H50C	109.5
C124—C125—C126	119.3 (10)	H50B—C508—H50C	109.5
C124—C125—H125	120.3	O510—C509—C503	124 (4)
C126—C125—H125	120.3	O510—C509—H509	117.8
N121—C126—C125	121.5 (9)	C503—C509—H509	117.8
N121—C126—H126	119.2	C95A—C90A—C91A	109 (3)
C125—C126—H126	119.2	C95A—C90A—H90A	109.8
N136—C131—N132	124.8 (9)	C91A—C90A—H90A	109.8
N136—C131—C104	118.3 (8)	C95A—C90A—H90B	109.8
N132—C131—C104	116.9 (7)	C91A—C90A—H90B	109.8
C133—N132—C131	114.7 (7)	H90A—C90A—H90B	108.3
N132—C133—N134	125.4 (8)	C92A—C91A—C90A	109 (3)
N132—C133—C114	115.5 (7)	C92A—C91A—H91A	110.0
N134—C133—C114	119.1 (8)	C90A—C91A—H91A	110.0
C135—N134—C133	114.3 (8)	C92A—C91A—H91B	110.0
N134—C135—N136	126.0 (7)	C90A—C91A—H91B	110.0
N134—C135—C124	116.9 (8)	H91A—C91A—H91B	108.3
N136—C135—C124	117.1 (7)	C91A—C92A—C93A	110 (3)
C131—N136—C135	114.9 (8)	C91A—C92A—H92A	109.6
C146—N141—C142	117.7 (7)	C93A—C92A—H92A	109.6
C146—N141—Zn2A	126.2 (6)	C91A—C92A—H92B	109.6
C142—N141—Zn2A	116.1 (6)	C93A—C92A—H92B	109.6
C146—N141—Zn2B	118.0 (6)	H92A—C92A—H92B	108.1
C142—N141—Zn2B	123.9 (6)	C92A—C93A—C94A	112 (3)
N141—C142—C143	122.3 (8)	C92A—C93A—H93A	109.2
N141—C142—H142	118.9	C94A—C93A—H93A	109.2
C143—C142—H142	118.9	C92A—C93A—H93B	109.2
C144—C143—C142	119.9 (7)	C94A—C93A—H93B	109.2
C144—C143—H143	120.0	H93A—C93A—H93B	107.9
C142—C143—H143	120.0	C95A—C94A—C93A	110 (3)
C143—C144—C145	117.6 (7)	C95A—C94A—H94A	109.6
C143—C144—C171	120.3 (6)	C93A—C94A—H94A	109.6
C145—C144—C171	122.1 (7)	C95A—C94A—H94B	109.6
C146—C145—C144	119.0 (8)	C93A—C94A—H94B	109.6
C146—C145—H145	120.5	H94A—C94A—H94B	108.1
C144—C145—H145	120.5	C94A—C95A—C90A	109 (3)
N141—C146—C145	123.4 (8)	C94A—C95A—H95A	109.8
N141—C146—H146	118.3	C90A—C95A—H95A	109.8
C145—C146—H146	118.3	C94A—C95A—H95B	109.8
C156—N151—C152	118.1 (7)	C90A—C95A—H95B	109.8
C156—N151—Zn3A	123.8 (6)	H95A—C95A—H95B	108.3
C152—N151—Zn3A	117.7 (6)	C95B—C90B—C91B	107 (2)
C156—N151—Zn3B	120.2 (7)	C95B—C90B—H90C	110.3
C152—N151—Zn3B	121.7 (6)	C91B—C90B—H90C	110.3
N151—C152—C153	122.3 (8)	C95B—C90B—H90D	110.3
N151—C152—H152	118.9	C91B—C90B—H90D	110.3
C153—C152—H152	118.9	H90C—C90B—H90D	108.5
C154—C153—C152	119.1 (8)	C92B—C91B—C90B	109 (3)
C154—C153—H153	120.5	C92B—C91B—H91C	109.8
C152—C153—H153	120.5	C90B—C91B—H91C	109.8
C153—C154—C155	119.5 (7)	C92B—C91B—H91D	109.8
C153—C154—C173	118.7 (7)	C90B—C91B—H91D	109.8
C155—C154—C173	121.9 (7)	H91C—C91B—H91D	108.3
C154—C155—C156	118.0 (7)	C93B—C92B—C91B	106 (3)
C154—C155—H155	121.0	C93B—C92B—H92C	110.5
C156—C155—H155	121.0	C91B—C92B—H92C	110.5
N151—C156—C155	123.0 (8)	C93B—C92B—H92D	110.5
N151—C156—H156	118.5	C91B—C92B—H92D	110.5
C155—C156—H156	118.5	H92C—C92B—H92D	108.6
C162—N161—C166	117.4 (8)	C92B—C93B—C94B	108 (2)
C162—N161—Zn1B^iv	131.0 (10)	C92B—C93B—H93C	110.1
C166—N161—Zn1B^iv	111.6 (10)	C94B—C93B—H93C	110.1
C162—N161—Zn1A^iv	116.9 (7)	C92B—C93B—H93D	110.1
C166—N161—Zn1A^iv	125.7 (7)	C94B—C93B—H93D	110.1
N161—C162—C163	123.7 (10)	H93C—C93B—H93D	108.4
N161—C162—H162	118.1	C93B—C94B—C95B	108 (3)
C163—C162—H162	118.1	C93B—C94B—H94C	110.1
C162—C163—C164	118.9 (9)	C95B—C94B—H94C	110.1
C162—C163—H163	120.6	C93B—C94B—H94D	110.1
C164—C163—H163	120.6	C95B—C94B—H94D	110.1
C165—C164—C163	118.0 (8)	H94C—C94B—H94D	108.4
C165—C164—C175	122.1 (8)	C90B—C95B—C94B	108 (3)
C163—C164—C175	119.9 (7)	C90B—C95B—H95C	110.2
C164—C165—C166	119.1 (11)	C94B—C95B—H95C	110.2
C164—C165—H165	120.5	C90B—C95B—H95D	110.2
C166—C165—H165	120.5	C94B—C95B—H95D	110.2
N161—C166—C165	122.9 (10)	H95C—C95B—H95D	108.5
N161—C166—H166	118.6	C91C—C90C—C95C	110 (3)
C165—C166—H166	118.6	C91C—C90C—H90E	109.7
N172—C171—N176	124.4 (6)	C95C—C90C—H90E	109.7
N172—C171—C144	115.9 (6)	C91C—C90C—H90F	109.7
N176—C171—C144	119.7 (6)	C95C—C90C—H90F	109.7
C171—N172—C173	114.5 (6)	H90E—C90C—H90F	108.2
N174—C173—N172	125.5 (6)	C92C—C91C—C90C	110 (3)
N174—C173—C154	117.9 (6)	C92C—C91C—H91E	109.7
N172—C173—C154	116.6 (6)	C90C—C91C—H91E	109.7
C173—N174—C175	114.9 (6)	C92C—C91C—H91F	109.7
N176—C175—N174	125.7 (7)	C90C—C91C—H91F	109.7
N176—C175—C164	119.3 (7)	H91E—C91C—H91F	108.2
N174—C175—C164	115.0 (7)	C91C—C92C—C93C	112 (3)
C175—N176—C171	114.9 (6)	C91C—C92C—H92E	109.1
O206—C200—C201	130 (3)	C93C—C92C—H92E	109.1
O206—C200—C205	110 (3)	C91C—C92C—H92F	109.1
C201—C200—C205	120.0	C93C—C92C—H92F	109.1
C202—C201—C200	120.0	H92E—C92C—H92F	107.8
C202—C201—O207	124 (3)	C92C—C93C—C94C	111 (3)
C200—C201—O207	116 (3)	C92C—C93C—H93E	109.5
C201—C202—C203	120.0	C94C—C93C—H93E	109.5
C201—C202—H202	120.0	C92C—C93C—H93F	109.5
C203—C202—H202	120.0	C94C—C93C—H93F	109.5
C202—C203—C204	120.0	H93E—C93C—H93F	108.1
C202—C203—C209	124 (2)	C93C—C94C—C95C	109 (2)
C204—C203—C209	115 (2)	C93C—C94C—H94E	109.9
C205—C204—C203	120.0	C95C—C94C—H94E	109.9
C205—C204—H204	120.0	C93C—C94C—H94F	109.9
C203—C204—H204	120.0	C95C—C94C—H94F	109.9
C204—C205—C200	120.0	H94E—C94C—H94F	108.3
C204—C205—H205	120.0	C90C—C95C—C94C	110 (3)
C200—C205—H205	120.0	C90C—C95C—H95E	109.6
C200—O206—H206	109.5	C94C—C95C—H95E	109.6
C208—O207—C201	119 (3)	C90C—C95C—H95F	109.6
O207—C208—H20A	109.5	C94C—C95C—H95F	109.6
O207—C208—H20B	109.5	H95E—C95C—H95F	108.1
C106—N101—C102—C103	−1 (3)	C171—N172—C173—C154	178.7 (7)
Zn1B—N101—C102—C103	−174.1 (15)	C153—C154—C173—N174	7.5 (13)
Zn1A—N101—C102—C103	172.7 (15)	C155—C154—C173—N174	−171.9 (9)
N101—C102—C103—C104	0 (3)	C153—C154—C173—N172	−171.9 (9)
C102—C103—C104—C105	1 (2)	C155—C154—C173—N172	8.7 (13)
C102—C103—C104—C131	179.9 (13)	N172—C173—N174—C175	−2.9 (13)
C103—C104—C105—C106	−0.9 (19)	C154—C173—N174—C175	177.8 (8)
C131—C104—C105—C106	−179.6 (11)	C173—N174—C175—N176	4.5 (14)
C104—C105—C106—N101	0 (2)	C173—N174—C175—C164	−173.7 (8)
C102—N101—C106—C105	1 (2)	C165—C164—C175—N176	−3.7 (16)
Zn1B—N101—C106—C105	175.3 (13)	C163—C164—C175—N176	178.7 (10)
Zn1A—N101—C106—C105	−171.9 (11)	C165—C164—C175—N174	174.6 (11)
C116—N111—C112—C113	1 (3)	C163—C164—C175—N174	−3.0 (14)
Zn2B—N111—C112—C113	−175.8 (15)	N174—C175—N176—C171	−2.2 (14)
Zn2A—N111—C112—C113	−177.7 (17)	C164—C175—N176—C171	175.9 (8)
N111—C112—C113—C114	−1 (3)	N172—C171—N176—C175	−1.9 (13)
C112—C113—C114—C115	1 (2)	C144—C171—N176—C175	177.4 (8)
C112—C113—C114—C133	176.5 (15)	O206—C200—C201—C202	174 (3)
C113—C114—C115—C116	−0.2 (15)	C205—C200—C201—C202	0.0
C133—C114—C115—C116	−176.2 (7)	O206—C200—C201—O207	−4 (3)
C112—N111—C116—C115	−0.3 (17)	C205—C200—C201—O207	−179 (2)
Zn2B—N111—C116—C115	176.3 (7)	C200—C201—C202—C203	0.0
Zn2A—N111—C116—C115	177.8 (7)	O207—C201—C202—C203	179 (3)
C114—C115—C116—N111	0.1 (13)	C201—C202—C203—C204	0.0
C126—N121—C122—C123	−2.7 (12)	C201—C202—C203—C209	166 (4)
Zn3B^iii—N121—C122—C123	169.3 (7)	C202—C203—C204—C205	0.0
Zn3A^iii—N121—C122—C123	168.9 (6)	C209—C203—C204—C205	−167 (3)
N121—C122—C123—C124	0.5 (11)	C203—C204—C205—C200	0.0
C122—C123—C124—C125	2.6 (11)	O206—C200—C205—C204	−175 (2)
C122—C123—C124—C135	−179.5 (7)	C201—C200—C205—C204	0.0
C123—C124—C125—C126	−3.5 (14)	C202—C201—O207—C208	0 (5)
C135—C124—C125—C126	178.5 (9)	C200—C201—O207—C208	179 (3)
C122—N121—C126—C125	1.8 (15)	C202—C203—C209—O210	1 (7)
Zn3B^iii—N121—C126—C125	−171.6 (10)	C204—C203—C209—O210	168 (5)
Zn3A^iii—N121—C126—C125	−170.2 (9)	O406—C400—C401—C402	−170 (4)
C124—C125—C126—N121	1.4 (17)	C405—C400—C401—C402	0.0
C105—C104—C131—N136	−11.5 (13)	O406—C400—C401—O407	−8 (4)
C103—C104—C131—N136	169.9 (11)	C405—C400—C401—O407	162 (4)
C105—C104—C131—N132	169.8 (9)	C400—C401—C402—C403	0.0
C103—C104—C131—N132	−8.8 (14)	O407—C401—C402—C403	−159 (5)
N136—C131—N132—C133	−0.7 (11)	C401—C402—C403—C404	0.0
C104—C131—N132—C133	177.9 (7)	C401—C402—C403—C409	−173 (5)
C131—N132—C133—N134	0.6 (10)	C402—C403—C404—C405	0.0
C131—N132—C133—C114	−176.4 (6)	C409—C403—C404—C405	174 (4)
C115—C114—C133—N132	−163.6 (7)	C403—C404—C405—C400	0.0
C113—C114—C133—N132	20.6 (13)	O406—C400—C405—C404	171 (4)
C115—C114—C133—N134	19.3 (11)	C401—C400—C405—C404	0.0
C113—C114—C133—N134	−156.6 (11)	C400—C401—O407—C408	−156 (5)
N132—C133—N134—C135	−1.0 (10)	C402—C401—O407—C408	5 (7)
C114—C133—N134—C135	175.9 (6)	C404—C403—C409—O410	−172 (6)
C133—N134—C135—N136	1.6 (10)	C402—C403—C409—O410	2 (9)
C133—N134—C135—C124	−177.0 (6)	O306—C300—C301—C302	−176 (6)
C123—C124—C135—N134	6.2 (10)	C305—C300—C301—C302	0.0
C125—C124—C135—N134	−175.9 (8)	O306—C300—C301—O307	19 (6)
C123—C124—C135—N136	−172.5 (6)	C305—C300—C301—O307	−165 (5)
C125—C124—C135—N136	5.4 (11)	C300—C301—C302—C303	0.0
N132—C131—N136—C135	1.2 (11)	O307—C301—C302—C303	162 (5)
C104—C131—N136—C135	−177.4 (7)	C301—C302—C303—C304	0.0
N134—C135—N136—C131	−1.7 (10)	C301—C302—C303—C309	159 (4)
C124—C135—N136—C131	176.9 (6)	C302—C303—C304—C305	0.0
C146—N141—C142—C143	1 (2)	C309—C303—C304—C305	−161 (3)
Zn2A—N141—C142—C143	−178.5 (12)	C303—C304—C305—C300	0.0
Zn2B—N141—C142—C143	−172.0 (11)	O306—C300—C305—C304	177 (5)
N141—C142—C143—C144	1 (2)	C301—C300—C305—C304	0.0
C142—C143—C144—C145	−2 (2)	C302—C301—O307—C308	13 (9)
C142—C143—C144—C171	177.9 (12)	C300—C301—O307—C308	177 (6)
C143—C144—C145—C146	3 (2)	C304—C303—C309—O310	−33 (6)
C171—C144—C145—C146	−177.3 (12)	C302—C303—C309—O310	167 (5)
C142—N141—C146—C145	0 (2)	O506—C500—C501—C502	171 (4)
Zn2A—N141—C146—C145	179.0 (11)	C505—C500—C501—C502	0.0
Zn2B—N141—C146—C145	173.1 (12)	O506—C500—C501—O507	0 (4)
C144—C145—C146—N141	−2 (2)	C505—C500—C501—O507	−171 (3)
C156—N151—C152—C153	−2 (2)	C500—C501—C502—C503	0.0
Zn3A—N151—C152—C153	−175.2 (11)	O507—C501—C502—C503	170 (4)
Zn3B—N151—C152—C153	178.7 (12)	C501—C502—C503—C504	0.0
N151—C152—C153—C154	3 (2)	C501—C502—C503—C509	−178 (5)
C152—C153—C154—C155	−1.2 (18)	C502—C503—C504—C505	0.0
C152—C153—C154—C173	179.4 (11)	C509—C503—C504—C505	178 (4)
C153—C154—C155—C156	−0.7 (17)	C503—C504—C505—C500	0.0
C173—C154—C155—C156	178.7 (9)	O506—C500—C505—C504	−172 (4)
C152—N151—C156—C155	−0.1 (18)	C501—C500—C505—C504	0.0
Zn3A—N151—C156—C155	172.8 (9)	C502—C501—O507—C508	−7 (7)
Zn3B—N151—C156—C155	179.3 (10)	C500—C501—O507—C508	163 (5)
C154—C155—C156—N151	1.4 (18)	C502—C503—C509—O510	31 (11)
C166—N161—C162—C163	1 (2)	C504—C503—C509—O510	−147 (7)
Zn1B^iv—N161—C162—C163	176.6 (11)	C95A—C90A—C91A—C92A	−68 (8)
Zn1A^iv—N161—C162—C163	179.1 (11)	C90A—C91A—C92A—C93A	15 (15)
N161—C162—C163—C164	−1 (2)	C91A—C92A—C93A—C94A	48 (13)
C162—C163—C164—C165	1.8 (19)	C92A—C93A—C94A—C95A	−61 (9)
C162—C163—C164—C175	179.5 (11)	C93A—C94A—C95A—C90A	8 (15)
C163—C164—C165—C166	−3 (2)	C91A—C90A—C95A—C94A	54 (12)
C175—C164—C165—C166	179.1 (13)	C95B—C90B—C91B—C92B	−12 (15)
C162—N161—C166—C165	−3 (2)	C90B—C91B—C92B—C93B	70 (8)
Zn1B^iv—N161—C166—C165	−179.0 (14)	C91B—C92B—C93B—C94B	−56 (12)
Zn1A^iv—N161—C166—C165	179.5 (13)	C92B—C93B—C94B—C95B	−10 (15)
C164—C165—C166—N161	4 (3)	C91B—C90B—C95B—C94B	−56 (12)
C143—C144—C171—N172	3.8 (14)	C93B—C94B—C95B—C90B	69 (9)
C145—C144—C171—N172	−176.1 (10)	C95C—C90C—C91C—C92C	−6 (12)
C143—C144—C171—N176	−175.6 (10)	C90C—C91C—C92C—C93C	−53 (9)
C145—C144—C171—N176	4.4 (15)	C91C—C92C—C93C—C94C	57 (9)
N176—C171—N172—C173	3.3 (13)	C92C—C93C—C94C—C95C	−1 (12)
C144—C171—N172—C173	−176.1 (8)	C91C—C90C—C95C—C94C	62 (8)
C171—N172—C173—N174	−0.7 (13)	C93C—C94C—C95C—C90C	−58 (9)

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

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
C106—H106···I12A	0.95	3.10	3.731 (13)	125
C106—H106···I12B	0.95	3.13	3.793 (15)	129
C106—H106···O210^v	0.95	2.53	3.25 (4)	132
C112—H112···O410^vi	0.95	2.18	3.05 (4)	151
C116—H116···I22A	0.95	3.17	3.763 (12)	122
C116—H116···I21B	0.95	3.21	3.877 (13)	129
C122—H122···I31A^iii	0.95	3.24	3.879 (9)	126
C126—H126···I32A^iii	0.95	3.15	3.765 (10)	124
C126—H126···I32B^iii	0.95	3.14	3.793 (11)	127
C142—H142···I21A	0.95	3.15	3.778 (10)	125
C142—H142···I12B^vii	0.95	3.06	3.753 (12)	131
C142—H142···I22B	0.95	3.24	3.820 (9)	121
C143—H143···I12A^vii	0.95	3.09	3.828 (8)	136
C143—H143···I12B^vii	0.95	3.24	3.836 (9)	122
C146—H146···I32A^viii	0.95	3.07	3.856 (9)	142
C146—H146···I32B^viii	0.95	2.99	3.772 (11)	141
C156—H156···I11A^vii	0.95	3.21	3.834 (9)	125
C156—H156···I11B^vii	0.95	2.96	3.601 (11)	126
C156—H156···I32B	0.95	3.32	3.889 (12)	121
C162—H162···I11A^iv	0.95	3.09	3.786 (10)	131
C162—H162···I11B^iv	0.95	3.18	3.732 (10)	119
C162—H162···O406^viii	0.95	2.64	3.52 (4)	155
C162—H162···O410^iv	0.95	2.42	3.17 (5)	136
C166—H166···I12B^iv	0.95	3.15	3.814 (11)	129
C205—H205···O310^ix	0.95	2.26	2.94 (8)	128
O206—H206···O510^x	0.84	2.56	3.39 (9)	169
C302—H302···I22A^ix	0.95	3.13	3.75 (3)	124
C305—H305···I32A^viii	0.95	3.25	4.19 (3)	170
O306—H306···I21A^xi	0.84	2.83	3.58 (5)	149
C308—H30A···I22A^xi	0.98	3.30	4.18 (5)	150
C308—H30C···O210^xii	0.98	2.52	3.01 (7)	111
O506—H506···O310^ix	0.84	2.51	2.92 (9)	111
O506—H506···O507	0.84	2.41	2.81 (6)	110
C509—H509···I31A^iii	0.95	2.55	3.48 (6)	170

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