A systematic study of the interplay between guest molecule structure and intermolecular interactions in crystalline sponges

Utilization of the crystalline sponge {[(ZnI₂)₃(tpt)₂·x(solvent)]_n} method has enabled characterization of a novel family of synthetic organic oils. The systematic structural differences and diversity of functional groups offered by 13 related molecular adsorbates provide a detailed quantitative understanding of the relationship between the guest structure, its conformation, and the type of intermolecular interactions adopted with neighbouring guests and the host framework. This analysis is extended to assess the connection of these factors to the resulting quality indicators for a particular molecular structure elucidation.

1. Introduction

The crystalline sponge (CS) method, first published by Inokuma et al. (2013), increases the scope of crystal structure analysis by applying this characterization method to entirely new types and phases of compounds. Utilization of crystalline, porous, solvent-filled metal–organic frameworks (MOFs) allows for encapsulation and characterization of guest molecules by single-crystal X-ray diffraction (SCXRD). This is possible when guests adopt regular positions throughout the framework, thereby providing the long-range ordering necessary for Bragg scattering. The use of pre-grown crystalline hosts removes the bottleneck of sample crystallization associated with traditional crystallography. It can even be applied to liquids and oils and can be performed with very small amounts of the analyte (Kawahata et al., 2016; Yoshioka et al., 2016; Zigon et al., 2017; Wada et al., 2018; Habib et al., 2020). A range of applications of the CS method are detailed in two comprehensive reviews (Zigon et al., 2021; Du et al., 2018).

The MOF most commonly associated with CS analysis is {[(ZnX₂)₃(tpt)₂·x(solvent)]_n}, where X = Cl or I, and tpt = tris­(4-pyridyl)-1,3,5-triazine. There are two key features of the host which allow it to effectively encapsulate and order guest molecules. First, the solvent-filled pores enable thermodynamic exchange of target molecules with weakly interacting host solvent. The controlled diffusion of molecules through MOF cavities assists the action of the second feature: molecular recognition points. These points are regions of the framework that are favourable for interaction and hence are commonly adopted by guest molecules. In particular, the tpt linkers provide highly aromatic, electron-deficient, planar surfaces for interaction. These hydro­phobic regions can adopt a variety of contacts with guests via the pyridine and triazine rings, as well as hydrogen bonding with nitro­gen atoms in tpt ligands and negatively charged iodine from ZnI­₂ units. The lack of specificity for interactions with the framework results in compatibility with a diverse range of compounds and chemistries. It also offers a variety of sites within cavities which multiple molecules can concurrently occupy.

Although the method has significant potential for application to most areas of research, adoption of the technique has been primarily limited to the pharmaceutical industry (Rosenberger et al., 2020, 2021) and academic work has rarely strayed outside of the original authors' laboratories.¹Although there are some publications that report a series of related compounds, they are focused on molecular structure elucidation (Wada et al., 2021; Taniguchi et al., 2022). Consequently, an area which has yet to be fully studied, understood and taken advantage of is the relationship between the molecular structure of the guest and the interactions it adopts within the CS host. This lack of fundamental understanding results in an inability to rationalize why related compounds behave differently, e.g. either requiring unique exchange conditions or being unable to fully elucidate the analyte structure. This problem highlights a more overarching theme in the CS area: an absence of systematic investigation. To date, only two studies by Carmalt and co-workers have sought to apply a systematic approach to understanding the nature of the pore positions adopted by seven or eight structurally related molecules, where a consideration of intermolecular interactions has been included (Hayes et al., 2016, 2017).

Here we present 13 closely related bi­aryl analyte molecules, synthesized at the University of Southampton (Pearce, 2022), which have been characterized by the CS method. These molecules represent a selection from a wider compound library and have been chosen to investigate the fundamental interactions that enable the CS method to work. The size of the group and its structural diversity allow for analysis beyond an individual structure which aims to identify principles for crystal sponge–analyte affinity akin to those that define crystal engineering (Desiraju, 1989). This work also seeks to showcase the suitability of this technique to the diversity of chemistry studied in academia and thereby encourage further application beyond pharmaceutical-based compounds.

These analytes can be allocated across five groups designed to investigate specific structural influences. These are sterically demanding substituents in a variety of positions (Group 1), nitrile functionalities (Group 2), sterically and electronically demanding meth­oxy substituents (Group 3), multiple halogen types with varying position and number (Group 4), and sterically demanding and aromatic substituents (Group 5).

2. Methodology

2.1. Compound structures and atom-labelling scheme

The five groups of molecules can be further characterized according to molecular similarity as measured by the Tanimoto coefficient (Tanimoto, 1957). There are two types of guest molecule analysed within the study: benzyl bi­aryl alcohols (BBAs) and phenol bi­aryl alcohols (PBAs). The numbering scheme and composition of the groups are represented in Fig. 1 and a full molecular similarity matrix is given in Table S4 of the supporting information. An illustrative numbering scheme for atoms in the host framework is available in Fig. S1 of the supporting information.

Figure 1 Exemplary guest numbering schemes of PBAs and BBAs (top) with group composition (bottom).

2.2. Guest occupancy determination

For consistent determination of guest occupancies and therefore reliable comparison between structures, in all cases non-hydrogen atoms were refined isotropically with molecule free-variable (FVAR) and restrained thermal parameters (U_iso = 0.08). The guest occupancies were then fixed before anisotropic refinement to prevent expansion of thermal ellipsoids and erroneous assignment of residual electron density within the porous framework. In some cases, low-occupancy guests and disordered exchange sites prevented stable anisotropic refinement. Rather than applying severe thermal restraints, these molecules were modelled isotropically with restrained thermal parameters (U_iso = 0.08). Further details on the crystallographic refinement strategy can be found in Section S1 of the supporting information.

3. Results and discussion

3.1. Group 1

3.1.1. Background and interaction overview

Group 1 contains BBA-9-Me, BBA and BBA-3-Me with molecular structures as shown in Fig. 1. The three molecules vary in structure by the number and location of methyl substituents. This substitution results in minimal changes in electronic character, owing to its limited potential for generating new intermolecular interactions, while allowing specific tuning of steric properties and 3D molecular shape.

In Group 1, the interactions of interest are aromatic–aromatic (Ar⋯Ar), hydrogen–aromatic (H⋯Ar) and oxygen–hydrogen (O⋯H). The criteria and process employed for identification of interactions are detailed in Section S2 of the supporting information. The interactions are summarized in Fig. 2 and a full list of interactions and group summaries for Group 1, as well as all other groups, can be found in Sections S6 and S7 of the supporting information.

Figure 2 Average interactions per guest for BBA-9-Me, BBA and BBA-3-Me.

3.1.2. Aromatic interaction motifs

The first trend observed is a steady increase in Ar⋯Ar across the series. Further investigation reveals that these are predominantly host–guest interactions with the framework. However, it is the guest–guest interactions and the motifs adopted which provide insight into the Ar⋯Ar interaction trend and the steric influence of methyl substitution. BBA-9-Me can only form Ar⋯Ar contacts with its C1–C6 ring and relies on other interactions to accommodate the C7–C12 ring in the structure. In contrast, BBA and BBA-3-Me form complementary Ar⋯Ar interactions with both rings, as shown in Fig. 3.

Figure 3 Complementary C1–C6 and C7–C12 Ar⋯Ar arrangements of (a) BBA and (b) BBA-3-Me, with symmetry-generated molecules, framework and additional guest sites omitted for clarity.

This behaviour occurs because BBA and BBA-3-Me can adopt `tail-to-tail' arrangements which allow Ar⋯Ar contact without steric clashing of methyl groups. In contrast, the additional methyl on the C7–C12 ring for BBA-9-Me would result in all possible arrangements possessing clashing, non-complementary methyl groups. Consequently, BBA-9-Me adopts the fewest Ar⋯Ar interactions in the series.

3.1.3. Exchange site analysis

To rationalize the increase in Ar⋯Ar interaction between BBA and BBA-3-Me, consideration of torsion angles between the aromatic rings is required. Both compounds have three guest molecules modelled in the asymmetric unit, but BBA-3-Me possesses a smaller torsion angle range (0.85° versus 3.52°). This small physical change is likely to be a consequence of the increased steric hindrance introduced by the additional methyl group at the C3 position, near the central aryl–aryl C–C bond. The restricted torsion angle results in the adoption of only two exchange sites for BBA-3-Me, compared with three exchange sites for BBA, visualized in Fig. 4.

Figure 4 Overlay of asymmetric units for BBA (blue) and BBA-3-Me (green), alongside the BBA-3-Me exchange site G2 disorder.

This arrangement is notable because of the disorder observed at exchange site G2 for BBA-3-Me, where the aromatic ring positions are consistent but there is variation of the benzyl alcohol arm. It is suggested that the more restricted torsion angle of BBA-3-Me enables adoption of almost identical locations from multiple orientations, thereby maximizing Ar⋯Ar interaction. In contrast, the greater variation of the torsion angle for BBA results in adoption of three individual sites which cannot all utilize aromatic contacts to the same extent. This highlights the influential role that molecular shape and Ar⋯Ar contacts play in determining the guest location and orientation within the pore. Consideration of this behaviour, alongside the matching primary exchange sites (B1 and G1) for BBA and BBA-3-Me, provides further evidence for the reliability of guest positions described in previous CS studies (Hayes et al., 2016). The disorder of molecules is also observed for other compounds in this study (discussed in Section S4 of the supporting information) and acts as an important reminder that the CS method characterizes `isolated' molecules in cavities throughout the framework.

The second trend identified for Group 1 is a decrease in H⋯Ar interaction across the series. The prevalence of this contact for BBA-9-Me and BBA compensates for the reduced formation of Ar⋯Ar contacts, a hypothesis that is supported by two observations. The first is the involvement of BBA-9-Me aromatic ring centroids in 72% of all the measured H⋯Ar contacts. The second is the participation of the BBA C exchange site in 50% of the observed H⋯Ar interactions, while forming no Ar⋯Ar contacts. Therefore, BBA-9-Me must adopt the greatest number of H⋯Ar contacts to stabilize the structure, because it is aided the least by Ar⋯Ar contacts and the contribution from H⋯Ar is then required less across the series.

3.1.4. Benzyl alcohol arm rotation

Finally, the number of O⋯H contacts reduces across the series but with a significantly smaller range than H⋯Ar contacts. The two interactions play similar roles in supporting the stronger Ar⋯Ar interactions, but the greater consistency for O⋯H is likely to be a result of the rotational flexibility of the benzyl alcohol arm. To investigate this, measurement of the oxygen atom position with respect to the plane of the C1–C6 aromatic ring was undertaken and is shown in Fig. 5.

Figure 5 Comparison of benzyl alcohol arm conformational flexibility for Group 1.

Though all three compounds show some deviation from the plane of the aromatic ring, BBA-9-Me and BBA are clearly greater. This is likely to be due to the greater degree of movement that is possible for molecules where the O⋯H contact plays a more influential role in the stabilization of the structure. This allows BBA-9-Me and BBA to adopt more complementary O⋯H interactions with H⋯Ar to compensate for the lack of Ar⋯Ar contacts.

3.1.5. Structure quality assessment

The overall effect of these varying contacts and motifs is highlighted by the changes in the average occupancy of guest molecules. BBA-9-Me possesses the lowest average occupancy (25.3%), which is significantly lower than BBA and BBA-3-Me (averages of 44.3 and 44.2%, respectively). The main disparity is likely to be caused by the differences in Ar⋯Ar contacts between analytes, which highlight the consequences of altering aromatic motifs. The almost identical average occupancies of BBA and BBA-3-Me are particularly interesting because of the variation of contributions to their interactions. The influence of this is visible in the average number of interactions, where BBA requires 25% more interactions to achieve the same occupancy as BBA-3-Me. This suggests BBA-3-Me adopts stronger contacts within the pore and emphasizes the greater number of H⋯Ar and O⋯H contacts required, compared with a slight increase in Ar⋯Ar. It also shows that with fewer Ar⋯Ar contacts there is a much greater reliance on alternative interactions, as observed for BBA-9-Me.

3.1.6. Group summary

In a wider context, this group of molecules illustrates the direct influence that small sterically hindering substituents can impose on the interactions adopted. For BBA-3-Me, the proximity of the methyl group to the central aryl–aryl bond restricted rotational flexibility and led to more consistent adoption of favourable exchange sites within the pore. By contrast, the more flexible structures of BBA-9-Me and BBA occupy a greater variety of locations. It is also shown that substitution of these groups may not directly influence molecular conformation but can cause significant disruption to otherwise favourable interactions. For BBA-9-Me, the loss of Ar⋯Ar resulted in greater reliance on H⋯Ar and O⋯H, which was accompanied by increased movement of the benzyl alcohol arm. This shows that adsorbing molecules without alternative functionalities or conformational flexibility could be severely impaired by this loss of interaction and this is likely to impede the long-range ordering required for CS analysis.

3.2. Group 2

Group 2 contains BBA and BBA-10-CN, providing a direct comparison to understand the electronic influence of nitrile functionalities. Although a common functional group in organic chemistry, at the time of writing only 9 of the 400+ CS structures deposited in the Cambridge Structural Database (CSD) contain nitrile groups.² These structures all exhibit significant distortion from ideal geometry and many require imposing substantial restraints during refinement. Increased fundamental understanding of the influence of this functional group will improve future characterization of these compounds in a similar fashion to the work conducted on N-containing heterocycles and aliphatic amines (Sakurai et al., 2017).

To explore the effect of the nitrile group, the three main interactions investigated are Ar⋯Ar, O⋯H and CH⋯N. An overview of these contacts is illustrated in Fig. 6, and the accompanying group summary as well as a full list of interactions can be found in Sections S6 and S7 of the supporting information.

Figure 6 Average interactions per guest for BBA and BBA-10-CN.

The most apparent difference is a significant increase in the number of CH⋯N interactions. The prevalence of this interaction for BBA-10-CN compared with any other molecule in the study would have been expected because it is the only compound that can act as both a donor and an acceptor. Consequently, BBA-10-CN participates in both host–guest and guest–guest CH⋯N interactions.

The increase in CH⋯N contacts is also accompanied by an increase in Ar⋯Ar interactions. This indicates that the nitrile group does not appear to limit adoption of Ar⋯Ar and therefore the electron-withdrawing resonance effects that reduce aromatic character do not initially appear to play a significant role. However, like in Group 1, the changes in the molecular structure result in considerably different aromatic motifs adopted by guest molecules, as shown in Fig. 7.

Figure 7 Orientation of BBA (A1) and BBA-10-CN (A2) rings and elongation/lateral shift of ring overlap for BBA (B2) and BBA-10-CN (B2) during the Ar⋯Ar interaction.

The major difference between guest–guest interactions observed for Group 2 compounds is the location of the benzyl alcohol arm relative to the Ar⋯Ar interaction of the C7–C12 rings. In BBA the substituent is directed downwards on the same side as the central interaction, whereas in BBA-10-CN the groups are oriented away. Two main factors drive this change in motif: steric repulsion between the benzyl alcohol arm/nitrile group and satisfying the electronic properties of the nitrile group. The impact of this difference in motifs is that BBA-10-CN can still adopt Ar⋯Ar interactions with both C1–C6 and C7–C12 rings rather than losing potential contacts, as observed for BBA-9-Me in Group 1.

Another difference between the two is the direction of ring slippage. For BBA this results in elongation of the interaction and is likely to be adopted to minimize steric repulsion. Conversely, BBA-10-CN has a more laterally shifted overlap but still results in similar centroid–centroid distances to BBA. This benefits the formation of guest–guest CH⋯N contacts for BBA-10-CN, while achieving similar ring separation to maximize aromatic interaction.

The final difference between Group 2 compounds is the decrease in the number of O⋯H interactions for BBA-10-CN. Investigation of the oxygen position away from the ring planes in BBA-10-CN shows a deviation of 84 (5)° to adopt the only O⋯H contact observed. This demonstrates that the molecule can utilize its conformational flexibility to gain more interactions, even when adopting the different Ar⋯Ar motif. Interestingly, unlike H⋯Ar and O⋯H in Group 1, the O⋯H and CH⋯N interactions observed in Group 2 do not appear to operate in a synergistic manner and instead compete. This further highlights the indirect effect imposed by the functionalization of aromatic rings on the interactions adopted.

Adopting this range of interactions results in a significant difference in average guest occupancy: BBA averages 44.3%, whereas BBA-10-CN averages 27.2%. The low occupancy of BBA-10-CN also necessitates the application of considerable restraints in modelling and is accompanied by a relatively high amount of residual electron density. The average number of interactions also provides insight into the overall strength of the contacts present, with both compounds relying on a similar average per guest, and BBA-10-CN is assumed to be much more weakly interacting.

Group 2 has provided another example of nitrile-containing compounds resulting in a poorly defined CS structure. It is thought that the electronic environment desired by the nitrile group, as well as its size and rigidity, play significant roles and affect the exchange locations and motifs adopted by the guests. In BBA-10-CN it is suggested that, although the local ordering with guest–guest interaction is satisfied, this can have detrimental effects on the regular long-range ordering.

3.3. Group 3

Group 3, and subsequently Group 4 and Group 5, provide an opportunity to compare PBA and BBA systems. The presence of a phenol group will introduce electron-withdrawing inductive (−I) and electron-donating mesomeric (+M) effects which influence the aromatic character of the C1–C6 ring. The consequence of this is not clear; the overall result is a more electron-rich π-system which will favour interaction with the electron-deficient framework, but it also increases the negative quadrupole associated with the aromatic ring which will disfavours Ar⋯Ar interaction (Hunter & Sanders, 1990). Additionally, the reduced conformational flexibility available for the O⋯H interaction will likely impact either the number of hydrogen contacts adopted or may induce a greater change in ring torsion angles.

Group 3 contains PBA-12-OMe, BBA-8,12-OMe and BBA-8,10,12-OMe. Functionalization with meth­oxy groups allows exploration of steric and electronic properties. The molecules discussed here have variations in the number of substitutions and therefore provide insight into the interplay between these two factors. The two main interactions are Ar⋯Ar and O⋯H. The average number of interactions per analyte are illustrated in Fig. 8, while accompanying full lists of interactions and a detailed summary can be found in Sections S6 and S7 of the supporting information.

Figure 8 Average interactions per guest for PBA-12-OMe, BBA-8,12-OMe and BBA-8,10,12-OMe.

The dominant interaction in all three molecules is O⋯H, which is likely due to the presence of numerous oxygen atoms in each compound. However, there is not a direct relationship between the number of oxygen atoms in a molecule and the number of O⋯H contacts observed. The interaction contributions from hydroxyl or meth­oxy groups and whether they occur between host and guest or guest and guest is shown in Table 1. Full tabulation of O⋯H interactions for Group 3 can be found in Section S7.1 and Table S48 of the supporting information.

Table 1
Summary of Group 3 O⋯H interactions

	O⋯H (hydroxyl) (%)	O⋯H (meth­oxy) (%)	O⋯H (host–guest) (%)	O⋯H (guest–guest) (%)
PBA-12-OMe	50.00	50.00	53.85	46.15
BBA-8,12-OMe	38.46	61.54	92.31	7.69
BBA-8,10,12-OMe	45.45	54.55	72.73	27.27

Interestingly, PBA-12-OMe has the greatest contribution from the hydroxyl oxygen, which suggests that the conformational flexibility of the benzyl alcohol arm for the BBA structures is not as influential as the presence of multiple meth­oxy groups. Notably, the additional meth­oxy functionalities of the BBAs do not lead to a significant percentage contribution, even when substituted at a position which is less sterically hindered for intermolecular interaction.

Evaluation of preference for host–guest or guest–guest interactions highlights that the BBAs rely on the host framework for the majority of O⋯H contacts. This is likely to be a consequence of greater steric bulk which prevents the BBAs from maximizing host–guest and guest–guest interactions simultaneously, whereas PBA-12-OMe can adopt an equal mix of concurrent interactions with neighbouring guests and the host framework.

This results in PBA-12-OMe adopting a similar number of O⋯H interactions to BBA-8,12-OMe, even though it has fewer oxygen atoms available. The preference of BBA-8,12-OMe for host–guest, instead of guest–guest, interactions is likely to be due to a more complementary molecular shape and electron-deficient aromatic rings. Further consideration of steric bulk enables rationalization of the decrease in O⋯H interactions from BBA-8,12-OMe to BBA-8,10,12-OMe. Close contacts within the pore for BBA-8,12-OMe are visualized in Fig. 9.

Figure 9 Close contacts for atom C10 of BBA-8,12-OMe for exchange sites A (left) and B (right).

The proximity of framework atoms to the C10 position of BBA-8,12-OMe demonstrates the enclosed space, and hence the reduced volume for optimizing interaction, occupied by guests and therefore the preferred locations are adopted. For BBA-8,10,12-OMe this location would be unsuitable because of the steric repulsion introduced by an additional meth­oxy group. Instead, BBA-8,10,12-OMe must compromise and adopt a new position which is more complementary to its size. The consequence is twofold, with an overall decrease in O⋯H interactions and a greater reliance on guest–guest interactions.

In contrast to both the O⋯H contacts and the trends in Group 1 and Group 2, Ar⋯Ar interactions are not a significant interaction for Group 3. All three guests adopt a similar number of Ar⋯Ar interactions; however, it was previously posited that the phenol hydroxyl group may influence this with its contribution to a more electron-rich π-system. Although not prominent for Group 3, further investigation of the Ar⋯Ar motifs provides insight into the steric demands of the varying functionalization and accordingly the ring slippage for each Ar⋯Ar interaction is given in Table 2.

Table 2
Comparison of ring slippage for Group 3 guests which adopt an Ar⋯Ar interaction

Compound	Ring I	Ring J	Distance between Cg(I) and perpendicular projection of Cg(J) on ring I (Å)
PBA-12-OMe	C1A–C6A	C333–C336	1.340
	C7A–C12A	C306–C308	2.740
	C7A–C12A	C7B–C12B	1.682
BBA-8,12-OMe	C1A–C6A	C1A–C6A	4.360
	C7A–C12A	C7A–C12A	3.457
BBA-8,10,12-OMe	C7B–C12B	C301–C305	3.335
	C7B–C12B	C306–C308	0.999
	C7B–C12B	C314–C314	4.424
Cg(I)/Cg(J) refer to the centre of gravity for rings I and J.

PBA-12-OMe exhibits the closest overlap compared with both BBAs. This is consistent with the hypothesis that smaller steric bulk enables closer packing both to the host and with other guests in the pore. Interestingly, the B exchange site of BBA-8,10,12-OMe possesses one interaction with much closer ring overlap than either PBA-12-OMe or BBA-8,12-OMe. This showcases the versatility of the guests to adopt different interactions and motifs, however it requires sacrifice of O⋯H contacts to achieve this. This is shown by the A exchange site, which possesses 7× more O⋯H interactions than the B site as a result of more distant aromatic interactions and demonstrates the incompatibility of the interactions for this group of molecules.

The influence of these interactions results in PBA-12-OMe possessing the lowest average occupancy (29.9%), whereas BBA-8,10,12-OMe has the second highest (41.8%) and BBA-8,12-OMe has the highest (47.5%). This suggests that the more diverse host–guest and guest–guest interactions of PBA-12-OMe lead to weaker contact. The average number of interactions follows an inverse trend to occupancy, which further suggests that PBA-12-OMe is more weakly interacting. For BBA-8,12-OMe the greatest average occupancy and fewest average interactions may be aided by the significant preference for host–guest interaction, which can offer more reliable support than neighbouring guests.

Group 3 highlights the interplay between steric and electronic properties that must be considered for bulky groups with a propensity for hydrogen bonding. This also emphasizes the `induced fit' which guest molecules adopt when encapsulated within the host framework and the influence this has on the subsequent interactions adopted. The best example of this is shown by comparison of A and B exchange sites in BBA-8,10,12-OMe, which rely on O⋯H and Ar⋯Ar, respectively, but produce similar models. This showcases the versatile modes of interaction available for the same molecules and the equal level of stabilization that can be achieved.

3.4. Group 4

Group 4 contains PBA, PBA-3-F, PBA-2-F and PBA-2,6-I. This set of molecules examines the influence of halogen atoms on the aromatic and oxygen-based interactions that were dominant in previous groups. A comparable size to hydrogen, together with its strongly electron-withdrawing nature, makes fluorine an attractive and commonly used functionalization in organic chemistry. Therefore, for the widest possible adoption of the CS method, understanding the electronic effect of fluorine is crucial. Iodine is significantly less electron-withdrawing but is commonly found in aromatic intermediates to facilitate the addition of organic and heteroatom substituents. Further understanding its influence would assist in the characterization of such intermediates in a manner akin to the approach used for drug metabolites (Rosenberger et al., 2020).

The main interactions investigated in this group are Ar⋯Ar, O⋯H and halogen⋯hydrogen (X–H). The average interaction summary for the series is illustrated in Fig. 10 and the accompanying full interaction tables and a group summary are given in Sections S6 and S7 of the supporting information.

Figure 10 Average interactions per guest for PBA, PBA-3-F, PBA-2-F, PBA-2,6-I.

Investigation of PBA enables comparison with the BBA compound discussed in Group 1 and Group 2. Both molecules represent the simplest, or least functionalized, structures of their respective groups. They possess similar averages for the number of Ar⋯Ar contacts, 1.50 and 1.67 per guest, respectively, but this similarity is not reflected in the extent to which a particular ring is involved in the interaction. PBA has a significant preference for the C7–C12 ring with it being involved in 77.8% of its Ar⋯Ar interactions, compared with 40.0% for BBA. Exemplar interactions are shown in Fig. 11. This suggests that the phenol group does not impair aromatic interaction overall but discourages contact with the more electron-rich C1–C6 ring.

Figure 11 Example Ar⋯Ar interactions with aromatic ring preference for (a) PBA and (b) BBA.

In Group 4, Ar⋯Ar interactions do not exhibit a clear trend across the series. The −I nature of fluorine appears to have a varied effect, with no change in Ar⋯Ar contact between PBA and PBA-3-F but a significant decrease for PBA-2-F. PBA-2,6-I also experiences fewer aromatic interactions than PBA-3-F, even though the substituents are much less electronegative. The lack of distinguishable trends suggests a more complex influence of the halogens than simply altering the properties of the aromatic rings. These observations cannot currently be rationalized and require more attention in subsequent research.

Further investigation of the halogen influence requires consideration of O⋯H and X⋯H interactions. The steady decrease in O⋯H from PBA to PBA-2-F corresponds with an increase in X⋯H. Therefore, it can be inferred that there is competition for interaction between the two functionalities, as with the non-complementary O⋯H and CH⋯N interactions in Group 2. For PBA-3-F, which has symmetric substitution of the ortho-position, the hydroxyl group is expected to dominate over fluorine in the competition for interactions because it has a stronger hydrogen-bonding ability (Dunitz & Taylor, 1997). These groups possess an identical number of electrons which makes them almost impossible to differentiate for low-occupancy exchange sites within a framework with heavy atoms. This is discussed in greater detail in Section S6.2 of the supporting information as a procedure which provides greater confidence in atom assignment for CS structures.

The change of substitution position for PBA-2-F results in an increase in X⋯H interactions, which become more prevalent than the O⋯H interaction. This can be rationalized as the fluorine is now located further away from the sterically crowded aryl–aryl bond and thus is less inhibited for interaction compared with the hydroxyl group (interestingly, this is not observed in Group 3 which is ascribed to varying exchange locations caused by the size of the meth­oxy groups).

Finally, there are twice as many X⋯H interactions for PBA-2,6-I compared with PBA-2-F, suggesting that the interaction may scale linearly with an increasing number of halogen substituents. This is also dissimilar to Group 3 which showcased a more complex trend when increasing the number of meth­oxy groups and is proposed to be caused by the introduction of steric bulk. The major contribution from X⋯H is also accompanied by a significant number of O⋯H interactions. It is proposed that the location of substitution and longer C—I bonds enable a more co-operative action between the two contacts, which then benefits the guest stability. These interactions are shown in Fig. 12.

Figure 12 Co-operative oxygen- and iodine-based interactions for PBA-2,6-I.

The overall influence of the varying interactions on the molecular structure determination of PBA, PBA-3-F and PBA-2-F is minimal, as the three molecules achieve similar average guest occupancies of 26.8, 21.0 and 23.5% respectively. There is a slight decrease in the average number of interactions across this series, which suggests that PBA-2-F may adopt the strongest contacts. One of the clearest differences between these compounds is the number of exchange sites (6, 4 and 3, respectively). This hints that the halogen atoms cause intermolecular interactions to become more directional and specific. Therefore, although there are numerous locations which suit the size and shape of the molecules, a limited number have the requisite interactions available for regular ordering throughout the crystal. This hypothesis is supported by PBA-2,6-I which has two exchange sites and a significant increase in average occupancy to 74.7%. This large increase only requires a few more interactions for PBA-2,6-I than PBA which again suggests that the introduction of halogens can improve the strength of host–guest and guest–guest contacts.

This series of molecules demonstrates that halogen atoms can adopt interactions within the pores and therefore have a more direct influence than just altering the electronic properties of the corresponding aromatic rings. This highlights the relative freedom which guest molecules possess in the framework, as they can change orientation to satisfy these different functionalities. The influence of halogen interactions is greatly affected by three factors. First, the element type, where poorly hydrogen bonding fluorine is not as effective as larger halogens which have better orbital overlap for interaction. Second, substituent position, where substitution away from the crowded central aryl–aryl bond allows for better intermolecular contact. Finally, the number of atoms, where more halogen atoms improve the number of directions which can be utilized for interaction within the enclosed environment.

3.5. Group 5

Group 5 contains PBA, PBA-2-Me and PBA-2-Ph. This series explores functionalization with increasingly bulky substituents away from the central aryl–aryl bond. The additional aromatic ring in PBA-2-Ph also provides insight into whether molecules with more aromatic groups have greater stability in the CS pore.

To investigate the influence of this functionalization, Ar⋯Ar, H⋯Ar and O⋯H interactions are examined. The average interaction per guest across the series is illustrated in Fig. 13 and additional tabulation is provided in Sections S6 and S7 of the supporting information.

Figure 13 Average interactions per guest for PBA, PBA-2-Me and PBA-2-Ph.

There is minimal variance in Ar⋯Ar interactions across the series, with PBA and PBA-2-Me having very similar structures and no distinct electronic differences. However, the slight decrease observed for PBA-2-Ph is unexpected because of the significant role of the Ar⋯Ar contacts, as indicated throughout this study, and the apparent molecular shape complementarity with the tpt linker, as illustrated in Fig. 14.

Figure 14 Complementary 2D representations of tpt and PBA-2-Ph.

The lack of increase in Ar⋯Ar in PBA-2-Ph can be rationalized by assessing the 3D conformation of the compound in relation to the space available within the framework. Steric repulsion between hydroxyl and methyl groups prevents a co-planar orientation of C1–C6 and C7–C12 rings. This induced twist would minimize intramolecular steric repulsion, but results in an unfavourable alignment for interaction with the planar tpt ligand. Instead, the guest molecule can adopt some overlap with the framework linker, while also utilizing the freedom of the cavity, as shown in Fig. 15.

Figure 15 PBA-2-Ph clustered host–guest and guest–guest aromatic interactions

The resulting sandwich-like cluster enables contact between the electron-rich C7–C12 guest ring and the electron-deficient framework. Simultaneously, the C1–C6 ring sits in the middle of the pore, which allows interaction with a symmetry-related molecule. Notably, Ar⋯Ar interactions are not adopted by the C13–C18 ring of the A exchange site, or any rings of the B exchange site for PBA-2-Ph. Instead, these rely on H⋯Ar interaction for stability. This reliance is reflected in a significant contribution to interactions for PBA-2-Ph in comparison with PBA and PBA-2-Me. This highlights the versatility of interaction within the pore and the varied action of aromatic rings, which makes them well suited to the CS method. In contrast, PBA-2-Me possesses the fewest H⋯Ar interactions, albeit a minimal decrease from PBA, but this is an initial indicator of the disruption that can be caused through addition of sterically dominating groups.

This disruptive effect is revealed through investigation of O⋯H interactions and their reduction observed between PBA and PBA-2-Me. Investigation of H2 and H3 atoms of PBA and C15 of PBA-2-Me highlights the change in environments. There is an overall loss of three O⋯H interactions when comparing PBA with PBA-2-Me, which are replaced by a single H⋯Ar contact. This is likely related to a change in guest location because the additional methyl of PBA-2-Me would have considerable steric repulsion. Overlay of the two structures reveals a significant difference in host framework conformation, illustrated in Fig. 16.

Figure 16 Comparison of the host framework conformation for PBA (blue) and PBA-2-Me (red). Guest molecules have been omitted for clarity.

Although this distortion prevents direct comparison of the exchange sites adopted, it clearly highlights the change of environment brought about by the additional methyl group of PBA-2-Me. Comparatively, PBA-2-Ph regains some O⋯H interactions but not to the same extent as PBA. This suggests that the location adopted by PBA-2-Ph achieves a better balance between the three principal interactions.

Variation of intermolecular interactions has a negligible influence on the average guest occupancy for PBA, PBA-2-Me and PBA-2-Ph in Group 5 (26.8, 24.9 and 26.7%, respectively). Although differences in O⋯H interactions were identified between PBA and PBA-2-Me, they both achieve comparable average guest occupancies with a similar number of interactions. This may be aided by the more restricted torsion angle observed for PBA-2-Me, which allows it to adopt two exchange sites which maximize the interaction, as previously noted for BBA-3-Me. In comparison, PBA-2-Ph experiences a significant increase in the average number of interactions because of the greater reliance on weaker H⋯Ar contacts. A comparison between PBA-2-Ph and BBA-8,10,12-OMe (Group 3) shows that the two exchange sites in the asymmetric unit can rely on different interactions but result in similar guest occupancies and accompanying restraints. This also highlights the cumulative effect of many weaker interactions which can be utilized to match the stronger contacts.

The series also demonstrates the impact that relatively small structural changes can impose on the location adopted by guests within a pore, although in this case the variation in guest exchange sites did not have a significant influence on the overall molecular structure elucidation. It has also been shown that additional aromatic rings do not have a direct correlation with the number of Ar⋯Ar contacts adopted. Instead, the substitution position, which is greatly influenced by the steric bulk of the molecule, and the electronic properties of the accompanying rings play an important role as to which interaction is the most favourable.

4. Conclusions and future work

Drawing from the summaries of each of the five groups analysed, it is shown that the location of the guest exchange site is determined by the steric requirements of the molecule. The subsequent orientation and molecular conformation of the guest are governed by the intermolecular interactions available at the exchange site. The interactions adopted will then define the ability of guests to achieve regular order and influence the quality of the resolved structure.

Accordingly, structurally related compounds can exhibit considerably different behaviours. In particular, the addition or rearrangement of functionalities which have been shown to aid guest stability may actually have a destabilizing effect if not considered in conjunction with the 3D shape and conformation of guest molecules.

It is also suggested that some functional groups favour localized interaction rather than regular long-range ordering, as introduced in the evaluation of nitrile functionalities in Group 2. This may manifest itself as guest–guest interactions which appear relatively strong, but the accompanying host–guest contacts are weak. The resulting CS structure may only be poorly resolved because of the lack of consistent stabilization throughout cavities in the framework.

Follow-on investigations from this work will use crystallographic databases to identify functional group propensity to form strong intermolecular interactions with similar groups. This will provide insight into which functionalities are more likely to form strong guest–guest interactions and therefore may be more successfully analysed with other CS variants or different advanced crystallization methods (Metherall et al., 2023). This work will also consider the influence of host distortion which has already been shown to vary greatly depending on the guest exchanged within the framework.

Finally, further systematic studies will be undertaken in conjunction with computational simulation and solution state analysis to improve our understanding of conformational restraints imposed by encapsulation within the framework. The PBA and BBA structures provide the ideal platform for this work due to their structural simplicity and readily quantifiable molecular shape.

5. Related literature

The following references are cited in the supporting information: Zigon et al. (2015); Sheldrick (2015); Spek (2003); Ramadhar et al. (2015); Groom et al. (2016); Biradha et al (2002); Dolomanov et al. (2009).

Supporting information

Computing details

Data collection: CrysAlis PRO 1.171.42.72a (Rigaku OD, 2022) for BBA-9-Methyl_CrystallineSponge, BBA-8_10_12-Methoxy_CrystallineSponge; CrysAlis PRO 1.171.41.116a (Rigaku OD, 2021) for BBA_CrystallineSponge, PBA-2-Phenyl_CrystallineSponge; CrysAlis PRO 1.171.41.89a (Rigaku OD, 2020) for BBA-3-Methyl_CrystallineSponge, BBA-10-Nitrile_CrystallineSponge, PBA-12-Methoxy_CrystallineSponge, BBA-8_12-Methoxy_CrystallineSponge, PBA_CrystallineSponge, PBA-3-Fluorine_CrystallineSponge, PBA-2-Fluorine_CrystallineSponge, PBA-2_6-Iodine_CrystallineSponge; CrysAlis PRO 1.171.41.122a (Rigaku OD, 2021) for PBA-2-Methyl_CrystallineSponge. Cell refinement: CrysAlis PRO 1.171.42.72a (Rigaku OD, 2022) for BBA-9-Methyl_CrystallineSponge, BBA-8_10_12-Methoxy_CrystallineSponge; CrysAlis PRO 1.171.41.116a (Rigaku OD, 2021) for BBA_CrystallineSponge, PBA-2-Phenyl_CrystallineSponge; CrysAlis PRO 1.171.41.89a (Rigaku OD, 2020) for BBA-3-Methyl_CrystallineSponge, BBA-10-Nitrile_CrystallineSponge, PBA-12-Methoxy_CrystallineSponge, BBA-8_12-Methoxy_CrystallineSponge, PBA_CrystallineSponge, PBA-3-Fluorine_CrystallineSponge, PBA-2-Fluorine_CrystallineSponge, PBA-2_6-Iodine_CrystallineSponge; CrysAlis PRO 1.171.41.122a (Rigaku OD, 2021) for PBA-2-Methyl_CrystallineSponge. Data reduction: CrysAlis PRO 1.171.42.72a (Rigaku OD, 2022) for BBA-9-Methyl_CrystallineSponge, BBA-8_10_12-Methoxy_CrystallineSponge; CrysAlis PRO 1.171.41.116a (Rigaku OD, 2021) for BBA_CrystallineSponge, PBA-2-Phenyl_CrystallineSponge; CrysAlis PRO 1.171.41.89a (Rigaku OD, 2020) for BBA-3-Methyl_CrystallineSponge, BBA-10-Nitrile_CrystallineSponge, PBA-12-Methoxy_CrystallineSponge, BBA-8_12-Methoxy_CrystallineSponge, PBA_CrystallineSponge, PBA-3-Fluorine_CrystallineSponge, PBA-2-Fluorine_CrystallineSponge, PBA-2_6-Iodine_CrystallineSponge; CrysAlis PRO 1.171.41.122a (Rigaku OD, 2021) for PBA-2-Methyl_CrystallineSponge. Program(s) used to solve structure: SHELXT 2014/5 (Sheldrick, 2014) for BBA-9-Methyl_CrystallineSponge, BBA-10-Nitrile_CrystallineSponge, BBA-8_10_12-Methoxy_CrystallineSponge, PBA_CrystallineSponge, PBA-2-Methyl_CrystallineSponge; SHELXT 2018/2 (Sheldrick, 2018) for BBA_CrystallineSponge, PBA-12-Methoxy_CrystallineSponge, BBA-8_12-Methoxy_CrystallineSponge, PBA-3-Fluorine_CrystallineSponge, PBA-2-Fluorine_CrystallineSponge, PBA-2-Phenyl_CrystallineSponge; SHELXT (Sheldrick, 2015) for BBA-3-Methyl_CrystallineSponge, PBA-2_6-Iodine_CrystallineSponge. For all structures, program(s) used to refine structure: SHELXL 2018/3 (Sheldrick, 2015); molecular graphics: Olex2 1.5 (Dolomanov et al., 2009); software used to prepare material for publication: Olex2 1.5 (Dolomanov et al., 2009).

(2',3',6'-trimethyl-[1,1'-biphenyl]-2-yl)methanol (absorbed in crystalline sponge) (BBA-9-Methyl_CrystallineSponge)

Crystal data

C36H24I6N12Zn3·1.01(C16H18O)·0.155(C6H12)	F(000) = 6904
Mr = 1824.46	Dx = 1.515 Mg m^−3
Monoclinic, C2/c	Cu Kα radiation, λ = 1.54184 Å
a = 35.5224 (6) Å	Cell parameters from 11664 reflections
b = 14.9127 (2) Å	θ = 2.9–73.4°
c = 30.9220 (5) Å	µ = 19.52 mm^−1
β = 102.400 (2)°	T = 100 K
V = 15998.3 (4) Å^3	Block, colourless
Z = 8	0.23 × 0.15 × 0.06 mm

Data collection

Rigaku 007HF equipped with Varimax confocal mirrors and a UG2 goniometer and HyPix 6000HE detector diffractometer	14531 independent reflections
Radiation source: Rotating anode, Rigaku 007 HF	13103 reflections with I > 2σ(I)
Varimax focusing mirrors monochromator	Rint = 0.019
Detector resolution: 10 pixels mm^-1	θmax = 68.3°, θmin = 2.9°
profile data from ω–scans	h = −41→42
Absorption correction: analytical CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.	k = −17→8
Tmin = 0.104, Tmax = 0.392	l = −36→37
52459 measured reflections

Refinement

Refinement on F^2	Primary atom site location: dual
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.048	H-atom parameters constrained
wR(F^2) = 0.145	w = 1/[σ^2(Fo^2) + (0.0604P)^2 + 80.9999P] where P = (Fo^2 + 2Fc^2)/3
S = 1.16	(Δ/σ)max = 0.001
14531 reflections	Δρmax = 0.66 e Å^−3
1054 parameters	Δρmin = −0.79 e Å^−3
322 restraints

Special details

Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes.

Refinement. All non-hydrogen atoms for framework and guest molecules were resolved from the electron difference map (EDM). Guest molecule A possessed disorder of methyl and hydroxyl groups in two evenly occupied positions of around 27%. Guest molecule B was located over a 2-fold symmetry axis and modelled in PART -1. Guest molecule C was found to be disordered with a molecule of cyclohexane, thr low occupancy of the solvent molecule and overlapping nature led to isotropic refinement of the solvent. During initial structure refinement, the isotropic Uij values of the guest atoms were fixed at 0.08 and the linked occupancy allowed to refine freely. The molecular occupancy for each guest molecule was then fixed for all subsquent refinements.

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

	x	y	z	Uiso*/Ueq	Occ. (<1)
I303	0.39107 (5)	0.26009 (13)	0.39610 (10)	0.0690 (4)	0.6268
I305	0.10553 (8)	0.2597 (2)	0.06588 (10)	0.0618 (5)	0.528
I304	0.36020 (7)	0.41452 (17)	0.50837 (7)	0.0700 (4)	0.6268
I302	0.63241 (18)	0.6754 (3)	0.20234 (15)	0.0882 (10)	0.571
I301	0.74092 (13)	0.7263 (3)	0.30676 (17)	0.0767 (8)	0.571
I306	0.01370 (12)	0.3688 (3)	0.13265 (15)	0.0750 (6)	0.528
Zn32	0.37784 (11)	0.4046 (3)	0.43217 (14)	0.0525 (10)	0.6268
Zn33	0.0720 (2)	0.3823 (7)	0.0995 (3)	0.0483 (9)	0.528
Zn31	0.67727 (19)	0.6477 (6)	0.2772 (2)	0.0580 (13)	0.571
N308	0.21958 (12)	0.5532 (3)	0.27153 (15)	0.0456 (10)
N304	0.52462 (13)	0.7272 (3)	0.47095 (15)	0.0492 (10)
N309	0.23616 (13)	0.6919 (3)	0.30818 (15)	0.0494 (10)
N303	0.57638 (14)	0.7769 (3)	0.43996 (15)	0.0509 (10)
N307	0.33417 (13)	0.4712 (3)	0.38872 (16)	0.0532 (11)
N310	0.18067 (13)	0.6805 (3)	0.24980 (16)	0.0498 (10)
N302	0.54045 (14)	0.6491 (3)	0.41026 (17)	0.0570 (12)
N305	0.56409 (15)	1.0134 (3)	0.55194 (16)	0.0560 (12)
N312	0.11445 (15)	0.4473 (3)	0.14540 (17)	0.0622 (14)
N301	0.64299 (17)	0.6635 (4)	0.32289 (19)	0.0655 (13)
N311	0.18702 (15)	1.0089 (3)	0.27858 (17)	0.0577 (12)
N306	0.42347 (14)	0.4902 (3)	0.43677 (18)	0.0599 (13)
C307	0.55290 (15)	0.7849 (4)	0.46772 (18)	0.0480 (12)
C308	0.51910 (16)	0.6615 (4)	0.44037 (19)	0.0519 (13)
C326	0.18931 (16)	0.5950 (3)	0.24676 (18)	0.0472 (12)
C321	0.27381 (15)	0.5585 (3)	0.33313 (18)	0.0469 (12)
C324	0.24130 (15)	0.6041 (3)	0.30278 (18)	0.0465 (12)
C334	0.16332 (16)	0.5420 (3)	0.21182 (18)	0.0503 (13)
C309	0.55709 (16)	0.8648 (3)	0.49703 (17)	0.0479 (12)
C316	0.48622 (16)	0.6014 (4)	0.4399 (2)	0.0532 (13)
C325	0.20572 (16)	0.7270 (3)	0.28019 (19)	0.0487 (12)
C333	0.17184 (17)	0.4552 (4)	0.20169 (19)	0.0553 (14)
H333	0.194514	0.426630	0.217603	0.066*
C322	0.28052 (17)	0.4692 (4)	0.3277 (2)	0.0584 (15)
H322	0.264396	0.436221	0.304670	0.070*
C303	0.59508 (17)	0.6922 (4)	0.3810 (2)	0.0585 (14)
C306	0.56929 (16)	0.7065 (4)	0.41251 (19)	0.0541 (13)
C327	0.19898 (16)	0.8251 (3)	0.2808 (2)	0.0509 (13)
C323	0.31066 (17)	0.4273 (4)	0.3558 (2)	0.0613 (16)
H323	0.314971	0.365303	0.351701	0.074*
C332	0.14696 (18)	0.4104 (4)	0.16812 (19)	0.0573 (14)
H332	0.153248	0.351103	0.160947	0.069*
C312	0.53400 (18)	0.9610 (4)	0.54779 (19)	0.0570 (14)
H312	0.514731	0.975274	0.563758	0.068*
C319	0.32764 (18)	0.5585 (4)	0.3938 (2)	0.0661 (18)
H319	0.344172	0.590250	0.417049	0.079*
C313	0.52906 (17)	0.8850 (4)	0.52086 (19)	0.0549 (14)
H313	0.507034	0.847808	0.518809	0.066*
C320	0.29801 (19)	0.6043 (4)	0.3669 (2)	0.0626 (16)
H320	0.294226	0.666341	0.371502	0.075*
C330	0.1609 (2)	0.9536 (4)	0.2547 (3)	0.0700 (18)
H330	0.137903	0.978103	0.237282	0.084*
C301	0.6533 (2)	0.7161 (5)	0.3580 (2)	0.0701 (17)
H301	0.677943	0.743788	0.363000	0.084*
C317	0.47063 (18)	0.5906 (4)	0.4757 (2)	0.0601 (15)
H317	0.481072	0.622088	0.502300	0.072*
C318	0.43942 (18)	0.5337 (4)	0.4738 (2)	0.0626 (16)
H318	0.429199	0.525515	0.499522	0.075*
C329	0.21852 (19)	0.9741 (4)	0.3034 (2)	0.0622 (15)
H329	0.237202	1.013512	0.319992	0.075*
C310	0.5879 (2)	0.9204 (5)	0.5010 (2)	0.0700 (18)
H310	0.607430	0.908669	0.485002	0.084*
C328	0.22555 (19)	0.8823 (4)	0.3063 (2)	0.0604 (15)
H328	0.248082	0.859310	0.325342	0.073*
C335	0.1304 (2)	0.5802 (4)	0.1878 (3)	0.086 (3)
H335	0.124452	0.640717	0.193110	0.103*
C331	0.16651 (19)	0.8620 (4)	0.2545 (3)	0.0688 (18)
H331	0.147986	0.824587	0.236285	0.083*
C311	0.5906 (2)	0.9947 (5)	0.5287 (2)	0.0743 (19)
H311	0.612123	1.033522	0.531185	0.089*
C302	0.6304 (2)	0.7327 (5)	0.3873 (2)	0.0699 (17)
H302	0.638819	0.771824	0.411647	0.084*
C314	0.4381 (2)	0.5034 (6)	0.4013 (3)	0.090 (3)
H314	0.426556	0.473719	0.374572	0.109*
C336	0.1058 (2)	0.5311 (4)	0.1558 (3)	0.093 (3)
H336	0.082199	0.557220	0.140884	0.112*
C315	0.4691 (2)	0.5576 (6)	0.4014 (3)	0.086 (2)
H315	0.478802	0.565034	0.375279	0.103*
C305	0.6088 (3)	0.6241 (7)	0.3174 (3)	0.103 (3)
H305	0.601095	0.584907	0.292884	0.123*
C304	0.5843 (3)	0.6370 (7)	0.3449 (3)	0.105 (3)
H304	0.559917	0.608049	0.339317	0.126*
C7A	0.2761 (2)	1.0195 (4)	0.4748 (2)	0.057 (3)	0.5354
C12A	0.2990 (2)	1.0741 (5)	0.4546 (2)	0.055 (2)	0.5354
C11A	0.3096 (2)	1.1589 (4)	0.4716 (2)	0.058 (3)	0.5354
H11A	0.325253	1.196195	0.457860	0.070*	0.5354
C10A	0.2973 (2)	1.1890 (4)	0.5089 (2)	0.064 (3)	0.5354
H10A	0.304556	1.246969	0.520487	0.076*	0.5354
C9A	0.2744 (2)	1.1344 (5)	0.5290 (2)	0.060 (3)	0.5354
H9A	0.266007	1.155033	0.554452	0.072*	0.2141
C8A	0.2638 (2)	1.0496 (4)	0.5120 (2)	0.062 (3)	0.5354
H8A	0.248155	1.012320	0.525790	0.074*	0.2141
C16A	0.3114 (4)	1.0470 (10)	0.4138 (4)	0.072 (3)	0.5354
H16A	0.327471	0.993169	0.419735	0.109*	0.3212
H16B	0.326243	1.095736	0.404273	0.109*	0.3212
H16C	0.288649	1.034271	0.390453	0.109*	0.3212
H16D	0.337677	1.071196	0.415957	0.087*	0.2141
H16E	0.313688	0.980868	0.414475	0.087*	0.2141
C4A	0.2634 (3)	0.9296 (5)	0.4553 (3)	0.075 (4)	0.5354
C5A	0.2283 (3)	0.9184 (6)	0.4256 (3)	0.081 (4)	0.5354
C6A	0.2163 (3)	0.8333 (7)	0.4103 (3)	0.096 (5)	0.5354
H6A	0.192338	0.825628	0.390011	0.115*	0.5354
C1A	0.2394 (3)	0.7592 (5)	0.4247 (3)	0.097 (6)	0.5354
H1A	0.231175	0.701015	0.414296	0.117*	0.5354
C2A	0.2745 (3)	0.7704 (5)	0.4544 (4)	0.115 (8)	0.5354
H2A	0.290218	0.719798	0.464303	0.138*	0.3212
C3A	0.2865 (3)	0.8556 (6)	0.4697 (3)	0.087 (4)	0.5354
H3A	0.310425	0.863195	0.490026	0.104*	0.3212
I405	0.11449 (13)	0.2663 (3)	0.05776 (15)	0.0973 (13)	0.4472
Zn43	0.0789 (3)	0.3804 (8)	0.0944 (4)	0.067 (2)	0.4472
I406	0.02073 (15)	0.3521 (4)	0.12741 (17)	0.1052 (14)	0.4472
I403	0.39174 (16)	0.2669 (3)	0.4008 (2)	0.140 (3)	0.319
Zn42	0.3749 (3)	0.4095 (6)	0.4355 (3)	0.082 (4)	0.319
I404	0.3526 (2)	0.4117 (6)	0.5083 (2)	0.141 (3)	0.319
I503	0.3961 (6)	0.2691 (11)	0.3757 (5)	0.080*	0.0542
I504	0.3557 (6)	0.3786 (17)	0.4961 (7)	0.080*	0.0542
Zn52	0.3721 (19)	0.401 (4)	0.438 (3)	0.080*	0.0542
I505	0.1411 (7)	0.2768 (17)	0.0507 (8)	0.080*	0.0248
I506	0.0443 (7)	0.3239 (16)	0.1114 (8)	0.080*	0.0248
Zn53	0.1000 (11)	0.384 (2)	0.0824 (17)	0.080*	0.0248
C15A	0.2637 (5)	1.1687 (14)	0.5700 (7)	0.059 (4)	0.3212
H15A	0.287180	1.180009	0.592589	0.089*	0.3212
H15B	0.247844	1.124097	0.580999	0.089*	0.3212
H15C	0.249166	1.224661	0.563322	0.089*	0.3212
C13A	0.2454 (6)	0.9872 (14)	0.5400 (7)	0.063 (5)	0.3212
H13A	0.221319	0.963267	0.522121	0.095*	0.3212
H13B	0.239871	1.020153	0.565331	0.095*	0.3212
H13C	0.263046	0.937555	0.550660	0.095*	0.3212
O2A	0.2902 (5)	1.0700 (15)	0.3728 (7)	0.090 (9)	0.2141
H2AA	0.281950	1.023264	0.358689	0.134*	0.2141
C14A	0.2038 (5)	1.0009 (13)	0.4117 (5)	0.091 (4)	0.5354
H14C	0.198120	1.030048	0.437969	0.136*	0.2141
H14D	0.179622	0.983207	0.391723	0.136*	0.2141
H14E	0.217782	1.042691	0.396401	0.136*	0.2788
H14A	0.203593	1.037644	0.438299	0.109*	0.3212
H14B	0.215908	1.037080	0.391545	0.109*	0.2141
C4B	0.4785 (6)	0.4766 (10)	0.2629 (6)	0.105 (7)	0.2867
C5B	0.5071 (6)	0.4866 (12)	0.2388 (7)	0.135 (9)	0.2867
C6B	0.5217 (6)	0.5712 (13)	0.2333 (7)	0.136 (10)	0.2867
H6B	0.541281	0.578034	0.216862	0.163*	0.2867
C1B	0.5079 (6)	0.6458 (11)	0.2519 (7)	0.132 (10)	0.2867
H1B	0.517906	0.703628	0.248110	0.158*	0.2867
C2B	0.4793 (6)	0.6358 (11)	0.2760 (6)	0.117 (9)	0.2867
H2B	0.469797	0.686776	0.288653	0.141*	0.2867
C3B	0.4646 (6)	0.5512 (12)	0.2815 (6)	0.098 (8)	0.2867
H3B	0.445062	0.544329	0.297950	0.117*	0.2867
C7B	0.4664 (6)	0.3828 (11)	0.2718 (7)	0.114 (7)	0.2867
C8B	0.4820 (7)	0.3378 (15)	0.3109 (7)	0.139 (8)	0.2867
C9B	0.4709 (8)	0.2502 (16)	0.3170 (9)	0.156 (9)	0.2867
C10B	0.4440 (8)	0.2076 (13)	0.2841 (11)	0.157 (10)	0.2867
H10B	0.436390	0.147764	0.288246	0.188*	0.2867
C11B	0.4284 (7)	0.2527 (16)	0.2450 (10)	0.150 (9)	0.2867
H11B	0.410046	0.223611	0.222461	0.180*	0.2867
C12B	0.4396 (6)	0.3403 (15)	0.2389 (7)	0.126 (8)	0.2867
O1B	0.5616 (9)	0.399 (3)	0.2239 (15)	0.201 (15)	0.2867
H1BA	0.567939	0.348940	0.215380	0.302*	0.2867
C7C	0.3903 (6)	1.0718 (13)	0.1620 (8)	0.097 (7)	0.1912
C12C	0.3550 (6)	1.0274 (14)	0.1540 (8)	0.083 (7)	0.1912
C11C	0.3510 (7)	0.9486 (13)	0.1765 (9)	0.077 (7)	0.1912
H11C	0.326907	0.918220	0.171099	0.093*	0.1912
C10C	0.3821 (8)	0.9142 (13)	0.2071 (9)	0.086 (8)	0.1912
H10C	0.379379	0.860300	0.222518	0.103*	0.1912
C9C	0.4174 (8)	0.9586 (15)	0.2151 (9)	0.098 (8)	0.1912
C8C	0.4214 (6)	1.0374 (14)	0.1925 (9)	0.093 (8)	0.1912
C15C	0.4512 (13)	0.906 (3)	0.2398 (18)	0.127 (15)	0.1912
H15G	0.446019	0.885853	0.268128	0.190*	0.1912
H15H	0.474227	0.943798	0.245155	0.190*	0.1912
H15I	0.455301	0.853608	0.222166	0.190*	0.1912
O1A	0.1667 (6)	0.983 (2)	0.3911 (9)	0.153 (11)	0.3212
H1AA	0.162728	0.927399	0.391949	0.229*	0.3212
C17A	0.3225 (13)	0.863 (2)	0.5071 (13)	0.086 (12)	0.2141
H17A	0.340519	0.905630	0.498679	0.129*	0.2141
H17B	0.334872	0.803679	0.512148	0.129*	0.2141
H17C	0.315126	0.882963	0.534216	0.129*	0.2141
C18A	0.2954 (14)	0.693 (3)	0.474 (2)	0.120 (18)	0.2141
H18A	0.277918	0.652484	0.485169	0.180*	0.2141
H18B	0.316204	0.711764	0.498607	0.180*	0.2141
H18C	0.306399	0.661781	0.451732	0.180*	0.2141
I402	0.6245 (3)	0.6669 (5)	0.2001 (3)	0.100 (2)	0.4038
Zn41	0.6722 (3)	0.6426 (9)	0.2735 (3)	0.070 (2)	0.4038
I401	0.7325 (2)	0.7392 (5)	0.2962 (3)	0.0844 (14)	0.4038
I501	0.7573 (7)	0.7125 (18)	0.3337 (8)	0.080*	0.0253
I502	0.6605 (7)	0.7027 (16)	0.2201 (8)	0.080*	0.0253
Zn51	0.7010 (15)	0.643 (3)	0.3040 (17)	0.080*	0.0253
C16C	0.3206 (8)	1.064 (2)	0.1215 (11)	0.100 (12)	0.1912
H16I	0.314197	1.123669	0.131186	0.151*	0.1912
H16J	0.298534	1.023840	0.120131	0.151*	0.1912
H16K	0.326632	1.068480	0.092118	0.151*	0.1912
C14C	0.4168 (16)	1.108 (2)	0.0811 (16)	0.140 (12)	0.1912
H14H	0.428783	1.061301	0.102538	0.168*	0.1912
H14I	0.396352	1.080136	0.058199	0.168*	0.1912
C13C	0.4603 (9)	1.085 (3)	0.2016 (18)	0.129 (16)	0.1912
H13G	0.470200	1.087042	0.174364	0.194*	0.1912
H13H	0.478552	1.052159	0.224463	0.194*	0.1912
H13I	0.457263	1.146132	0.211863	0.194*	0.1912
C4C	0.3920 (9)	1.1719 (14)	0.1456 (9)	0.119 (8)	0.1912
C5C	0.4009 (10)	1.1861 (17)	0.1045 (9)	0.140 (10)	0.1912
C6C	0.4006 (12)	1.273 (2)	0.0876 (10)	0.141 (11)	0.1912
H6C	0.406710	1.282173	0.059513	0.169*	0.1912
C1C	0.3914 (12)	1.3448 (15)	0.1118 (13)	0.139 (11)	0.1912
H1C	0.391247	1.403837	0.100228	0.167*	0.1912
C2C	0.3825 (11)	1.3306 (16)	0.1529 (12)	0.128 (11)	0.1912
H2C	0.376248	1.380021	0.169407	0.154*	0.1912
C3C	0.3828 (9)	1.2442 (18)	0.1698 (9)	0.105 (9)	0.1912
H3C	0.376713	1.234541	0.197873	0.126*	0.1912
O1C	0.4452 (14)	1.153 (4)	0.0617 (19)	0.190 (17)	0.1912
H1CA	0.451826	1.118992	0.042926	0.284*	0.1912
C16B	0.4243 (10)	0.394 (2)	0.1975 (10)	0.133 (12)	0.2867
H16F	0.410370	0.446409	0.204883	0.199*	0.2867
H16G	0.406812	0.356500	0.176033	0.199*	0.2867
H16H	0.445874	0.413538	0.184652	0.199*	0.2867
C13B	0.5124 (11)	0.380 (3)	0.3484 (11)	0.160 (15)	0.2867
H13D	0.535240	0.396501	0.337111	0.240*	0.2867
H13E	0.519725	0.336863	0.372631	0.240*	0.2867
H13F	0.501655	0.433899	0.359375	0.240*	0.2867
C15B	0.4919 (13)	0.203 (3)	0.3597 (14)	0.193 (17)	0.2867
H15D	0.519613	0.215521	0.364741	0.290*	0.2867
H15E	0.487703	0.138030	0.356725	0.290*	0.2867
H15F	0.481909	0.225012	0.384902	0.290*	0.2867
C14B	0.5214 (10)	0.401 (2)	0.2212 (12)	0.162 (12)	0.2867
H14F	0.514410	0.349267	0.238173	0.194*	0.2867
H14G	0.508010	0.392875	0.189925	0.194*	0.2867
C801	0.4125 (8)	0.979 (3)	0.1422 (11)	0.080*	0.1546
H80A	0.419457	1.041525	0.151640	0.096*	0.1546
H80B	0.426631	0.963761	0.118842	0.096*	0.1546
C802	0.4263 (9)	0.917 (3)	0.1817 (12)	0.080*	0.1546
H80C	0.453758	0.929663	0.194729	0.096*	0.1546
H80D	0.424345	0.854035	0.171339	0.096*	0.1546
C803	0.4027 (10)	0.929 (4)	0.2174 (9)	0.080*	0.1546
H80E	0.409320	0.879823	0.239447	0.096*	0.1546
H80F	0.409634	0.986293	0.232861	0.096*	0.1546
C804	0.3596 (9)	0.927 (3)	0.1978 (12)	0.080*	0.1546
H80G	0.351957	0.864160	0.189841	0.096*	0.1546
H80H	0.346001	0.945615	0.221153	0.096*	0.1546
C805	0.3456 (9)	0.985 (3)	0.1574 (12)	0.080*	0.1546
H80I	0.346218	1.048872	0.166867	0.096*	0.1546
H80J	0.318502	0.969827	0.144128	0.096*	0.1546
C806	0.3695 (9)	0.976 (3)	0.1221 (9)	0.080*	0.1546
H80K	0.363180	0.917920	0.106479	0.096*	0.1546
H80L	0.362674	1.024516	0.100142	0.096*	0.1546

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
I303	0.0710 (8)	0.0437 (7)	0.0859 (8)	0.0073 (5)	0.0030 (7)	0.0044 (6)
I305	0.0749 (7)	0.0326 (6)	0.0671 (11)	−0.0006 (4)	−0.0086 (7)	−0.0008 (7)
I304	0.0769 (8)	0.0692 (7)	0.0622 (7)	−0.0164 (6)	0.0115 (7)	0.0137 (5)
I302	0.138 (2)	0.0509 (12)	0.0808 (17)	0.0273 (17)	0.0343 (16)	0.0237 (11)
I301	0.0867 (15)	0.0395 (13)	0.118 (2)	−0.0200 (11)	0.0522 (14)	−0.0243 (13)
I306	0.0818 (9)	0.0726 (13)	0.0711 (8)	−0.0312 (8)	0.0177 (7)	−0.0065 (8)
Zn32	0.0465 (15)	0.042 (2)	0.0643 (18)	−0.0054 (12)	0.0020 (18)	0.0133 (13)
Zn33	0.0541 (13)	0.0375 (14)	0.0450 (17)	−0.0102 (9)	−0.0078 (10)	0.0033 (11)
Zn31	0.078 (2)	0.0274 (16)	0.078 (3)	−0.0004 (14)	0.038 (2)	−0.0047 (16)
N308	0.047 (2)	0.029 (2)	0.053 (2)	−0.0038 (17)	−0.0065 (19)	−0.0011 (17)
N304	0.051 (2)	0.040 (2)	0.051 (2)	−0.0058 (19)	−0.0019 (19)	−0.0046 (19)
N309	0.057 (3)	0.031 (2)	0.053 (2)	−0.0057 (18)	−0.004 (2)	−0.0029 (18)
N303	0.056 (3)	0.045 (2)	0.047 (2)	−0.007 (2)	0.001 (2)	−0.0050 (19)
N307	0.050 (2)	0.039 (2)	0.062 (3)	−0.0121 (19)	−0.008 (2)	0.004 (2)
N310	0.049 (2)	0.031 (2)	0.061 (3)	−0.0037 (18)	−0.006 (2)	0.0008 (19)
N302	0.048 (3)	0.054 (3)	0.064 (3)	−0.005 (2)	0.000 (2)	−0.016 (2)
N305	0.064 (3)	0.042 (2)	0.054 (3)	0.002 (2)	−0.007 (2)	−0.006 (2)
N312	0.073 (3)	0.032 (2)	0.063 (3)	−0.005 (2)	−0.024 (2)	0.005 (2)
N301	0.074 (3)	0.049 (3)	0.075 (3)	−0.004 (2)	0.018 (3)	−0.009 (2)
N311	0.069 (3)	0.034 (2)	0.070 (3)	−0.002 (2)	0.015 (2)	−0.002 (2)
N306	0.048 (3)	0.052 (3)	0.071 (3)	−0.008 (2)	−0.009 (2)	0.003 (2)
C307	0.048 (3)	0.040 (3)	0.048 (3)	−0.004 (2)	−0.007 (2)	−0.005 (2)
C308	0.047 (3)	0.043 (3)	0.057 (3)	−0.005 (2)	−0.007 (2)	−0.005 (2)
C326	0.052 (3)	0.031 (2)	0.053 (3)	−0.006 (2)	−0.003 (2)	0.000 (2)
C321	0.046 (3)	0.035 (3)	0.053 (3)	−0.009 (2)	−0.003 (2)	0.001 (2)
C324	0.051 (3)	0.032 (2)	0.051 (3)	−0.007 (2)	−0.002 (2)	0.000 (2)
C334	0.056 (3)	0.030 (2)	0.055 (3)	−0.003 (2)	−0.009 (2)	0.001 (2)
C309	0.055 (3)	0.036 (3)	0.045 (3)	−0.003 (2)	−0.006 (2)	−0.001 (2)
C316	0.052 (3)	0.040 (3)	0.061 (3)	−0.002 (2)	−0.004 (3)	−0.004 (2)
C325	0.053 (3)	0.032 (3)	0.056 (3)	−0.004 (2)	0.001 (2)	−0.003 (2)
C333	0.060 (3)	0.036 (3)	0.059 (3)	0.000 (2)	−0.012 (3)	0.001 (2)
C322	0.054 (3)	0.037 (3)	0.072 (4)	−0.003 (2)	−0.014 (3)	−0.002 (3)
C303	0.056 (3)	0.052 (3)	0.063 (3)	−0.004 (3)	0.004 (3)	−0.013 (3)
C306	0.050 (3)	0.049 (3)	0.057 (3)	−0.004 (2)	−0.003 (2)	−0.008 (3)
C327	0.052 (3)	0.032 (3)	0.065 (3)	−0.003 (2)	0.003 (2)	−0.002 (2)
C323	0.056 (3)	0.036 (3)	0.078 (4)	−0.007 (2)	−0.017 (3)	0.000 (3)
C332	0.072 (4)	0.033 (3)	0.057 (3)	−0.003 (2)	−0.008 (3)	0.002 (2)
C312	0.064 (4)	0.050 (3)	0.050 (3)	0.007 (3)	−0.004 (3)	−0.004 (2)
C319	0.063 (4)	0.040 (3)	0.078 (4)	−0.009 (3)	−0.023 (3)	0.002 (3)
C313	0.053 (3)	0.048 (3)	0.056 (3)	0.000 (2)	−0.005 (3)	−0.009 (3)
C320	0.068 (4)	0.040 (3)	0.065 (4)	−0.004 (3)	−0.019 (3)	−0.005 (3)
C330	0.072 (4)	0.033 (3)	0.094 (5)	−0.002 (3)	−0.008 (3)	−0.003 (3)
C301	0.074 (4)	0.059 (4)	0.081 (4)	−0.017 (3)	0.024 (4)	−0.012 (3)
C317	0.057 (3)	0.047 (3)	0.067 (4)	−0.007 (3)	−0.007 (3)	−0.001 (3)
C318	0.056 (3)	0.049 (3)	0.072 (4)	−0.006 (3)	−0.010 (3)	0.006 (3)
C329	0.072 (4)	0.036 (3)	0.075 (4)	−0.007 (3)	0.007 (3)	−0.011 (3)
C310	0.067 (4)	0.065 (4)	0.078 (4)	−0.016 (3)	0.015 (3)	−0.021 (3)
C328	0.068 (4)	0.036 (3)	0.068 (4)	−0.007 (3)	−0.004 (3)	−0.008 (3)
C335	0.090 (5)	0.033 (3)	0.103 (5)	0.012 (3)	−0.052 (4)	−0.015 (3)
C331	0.060 (4)	0.039 (3)	0.094 (5)	0.000 (3)	−0.013 (3)	−0.007 (3)
C311	0.079 (5)	0.055 (4)	0.083 (5)	−0.027 (3)	0.004 (4)	−0.017 (3)
C302	0.075 (4)	0.063 (4)	0.072 (4)	−0.015 (3)	0.016 (3)	−0.018 (3)
C314	0.089 (5)	0.102 (6)	0.077 (5)	−0.049 (5)	0.010 (4)	−0.028 (4)
C336	0.097 (5)	0.043 (3)	0.105 (6)	0.012 (3)	−0.054 (5)	−0.013 (4)
C315	0.086 (5)	0.100 (6)	0.070 (4)	−0.051 (5)	0.011 (4)	−0.028 (4)
C305	0.087 (5)	0.131 (8)	0.095 (6)	−0.031 (5)	0.032 (5)	−0.066 (6)
C304	0.084 (5)	0.127 (8)	0.110 (7)	−0.039 (5)	0.034 (5)	−0.065 (6)
C7A	0.068 (7)	0.048 (6)	0.062 (6)	−0.002 (5)	0.030 (5)	0.007 (5)
C12A	0.039 (5)	0.061 (6)	0.063 (6)	0.004 (5)	0.008 (4)	−0.002 (5)
C11A	0.046 (6)	0.054 (6)	0.074 (7)	−0.010 (5)	0.012 (5)	0.004 (5)
C10A	0.060 (7)	0.054 (6)	0.078 (8)	−0.006 (5)	0.016 (6)	0.004 (6)
C9A	0.061 (7)	0.060 (7)	0.059 (6)	−0.003 (5)	0.012 (5)	0.001 (5)
C8A	0.067 (7)	0.054 (6)	0.072 (7)	−0.010 (5)	0.032 (6)	−0.004 (5)
C16A	0.074 (8)	0.087 (9)	0.063 (7)	−0.011 (7)	0.029 (6)	0.002 (7)
C4A	0.098 (10)	0.067 (8)	0.075 (8)	−0.024 (7)	0.052 (8)	−0.010 (6)
C5A	0.092 (10)	0.090 (10)	0.071 (8)	−0.034 (8)	0.037 (8)	−0.012 (7)
C6A	0.119 (13)	0.116 (14)	0.061 (8)	−0.053 (11)	0.037 (8)	−0.014 (8)
C1A	0.139 (16)	0.073 (10)	0.093 (11)	−0.049 (11)	0.056 (11)	−0.017 (9)
C2A	0.19 (2)	0.051 (8)	0.132 (16)	−0.016 (11)	0.107 (17)	−0.015 (9)
C3A	0.095 (11)	0.070 (9)	0.105 (11)	−0.013 (8)	0.044 (9)	−0.010 (8)
I405	0.152 (3)	0.0436 (11)	0.0812 (16)	0.0136 (18)	−0.0079 (17)	0.0037 (9)
Zn43	0.095 (5)	0.036 (2)	0.052 (3)	−0.017 (3)	−0.023 (3)	0.0098 (17)
I406	0.125 (3)	0.086 (2)	0.085 (2)	−0.042 (2)	−0.0209 (17)	0.0166 (17)
I403	0.139 (3)	0.0433 (16)	0.180 (6)	0.0164 (15)	−0.096 (3)	−0.0091 (18)
Zn42	0.068 (5)	0.040 (4)	0.105 (6)	−0.015 (3)	−0.057 (3)	0.017 (3)
I404	0.107 (3)	0.169 (6)	0.116 (4)	−0.049 (3)	−0.041 (3)	0.075 (3)
C15A	0.049 (10)	0.063 (11)	0.063 (11)	−0.008 (8)	0.005 (8)	0.000 (9)
C13A	0.074 (12)	0.060 (11)	0.064 (11)	−0.017 (10)	0.033 (10)	−0.003 (9)
O2A	0.051 (11)	0.085 (16)	0.14 (2)	−0.027 (11)	0.035 (13)	−0.063 (16)
C14A	0.077 (9)	0.112 (13)	0.077 (9)	−0.008 (9)	0.005 (7)	−0.008 (9)
C4B	0.101 (15)	0.117 (13)	0.090 (12)	0.025 (12)	0.003 (11)	0.002 (13)
C5B	0.136 (19)	0.147 (15)	0.104 (15)	0.007 (15)	−0.011 (14)	0.010 (15)
C6B	0.13 (2)	0.153 (18)	0.098 (17)	−0.005 (17)	−0.042 (15)	0.013 (16)
C1B	0.12 (2)	0.148 (17)	0.092 (17)	0.001 (16)	−0.067 (16)	0.007 (15)
C2B	0.105 (17)	0.124 (16)	0.090 (16)	0.011 (15)	−0.051 (14)	−0.013 (13)
C3B	0.092 (15)	0.103 (14)	0.078 (13)	0.036 (13)	−0.027 (12)	−0.003 (12)
C7B	0.101 (14)	0.132 (15)	0.128 (15)	0.025 (13)	0.070 (12)	0.010 (14)
C8B	0.126 (16)	0.151 (18)	0.164 (18)	0.029 (15)	0.083 (14)	0.031 (16)
C9B	0.137 (18)	0.16 (2)	0.19 (2)	0.026 (16)	0.089 (16)	0.037 (18)
C10B	0.135 (19)	0.16 (2)	0.20 (2)	0.010 (17)	0.083 (17)	0.025 (19)
C11B	0.124 (17)	0.15 (2)	0.19 (2)	0.004 (16)	0.083 (17)	0.013 (18)
C12B	0.107 (15)	0.135 (18)	0.160 (18)	0.015 (14)	0.081 (14)	0.007 (16)
O1B	0.14 (2)	0.16 (3)	0.25 (3)	0.02 (2)	−0.06 (2)	−0.03 (3)
C7C	0.108 (15)	0.089 (14)	0.103 (15)	−0.012 (13)	0.047 (13)	−0.018 (13)
C12C	0.111 (16)	0.067 (14)	0.093 (15)	−0.025 (13)	0.074 (13)	−0.021 (12)
C11C	0.123 (18)	0.038 (13)	0.087 (16)	−0.015 (13)	0.060 (14)	−0.020 (12)
C10C	0.109 (18)	0.062 (14)	0.100 (17)	−0.035 (14)	0.052 (14)	−0.035 (13)
C9C	0.125 (18)	0.067 (15)	0.108 (17)	−0.026 (14)	0.041 (15)	−0.024 (14)
C8C	0.117 (17)	0.074 (15)	0.097 (16)	−0.023 (14)	0.046 (14)	−0.013 (14)
C15C	0.18 (4)	0.09 (3)	0.10 (3)	0.03 (3)	0.02 (3)	0.02 (2)
O1A	0.084 (14)	0.23 (3)	0.132 (19)	−0.043 (17)	−0.011 (13)	−0.04 (2)
C17A	0.13 (3)	0.043 (16)	0.10 (3)	0.034 (19)	0.07 (3)	0.024 (16)
C18A	0.11 (3)	0.09 (3)	0.18 (5)	−0.05 (3)	0.07 (3)	0.00 (3)
I402	0.151 (4)	0.0597 (16)	0.0798 (19)	−0.0010 (15)	0.0025 (19)	0.0081 (12)
Zn41	0.095 (4)	0.033 (3)	0.080 (3)	−0.003 (2)	0.014 (2)	−0.007 (2)
I401	0.104 (3)	0.0394 (15)	0.121 (3)	−0.0142 (15)	0.051 (2)	−0.0175 (15)
C16C	0.13 (3)	0.08 (2)	0.12 (3)	−0.01 (2)	0.09 (2)	−0.02 (2)
C14C	0.12 (2)	0.17 (3)	0.15 (2)	0.04 (2)	0.056 (19)	−0.04 (2)
C13C	0.16 (3)	0.11 (3)	0.11 (3)	0.03 (3)	0.01 (3)	−0.01 (3)
C4C	0.097 (15)	0.136 (17)	0.127 (17)	0.003 (15)	0.029 (14)	−0.016 (16)
C5C	0.113 (17)	0.16 (2)	0.15 (2)	0.018 (17)	0.035 (16)	−0.020 (18)
C6C	0.116 (19)	0.15 (2)	0.16 (2)	0.01 (2)	0.026 (19)	0.00 (2)
C1C	0.109 (19)	0.16 (2)	0.15 (2)	0.00 (2)	0.038 (19)	0.00 (2)
C2C	0.091 (18)	0.15 (2)	0.14 (2)	−0.001 (19)	0.031 (18)	0.00 (2)
C3C	0.070 (16)	0.13 (2)	0.12 (2)	0.014 (17)	0.034 (16)	−0.014 (18)
O1C	0.13 (3)	0.21 (4)	0.24 (4)	0.06 (3)	0.07 (3)	0.03 (3)
C16B	0.09 (2)	0.14 (3)	0.17 (3)	−0.02 (2)	0.05 (2)	−0.04 (2)
C13B	0.18 (3)	0.19 (3)	0.12 (3)	0.10 (3)	0.05 (2)	0.05 (2)
C15B	0.16 (3)	0.23 (4)	0.22 (4)	0.04 (3)	0.11 (3)	0.06 (3)
C14B	0.16 (2)	0.17 (2)	0.14 (2)	0.01 (2)	0.00 (2)	0.00 (2)

Geometric parameters (Å, º)

I303—Zn32	2.517 (5)	C1A—H1A	0.9500
I305—Zn33	2.523 (7)	C1A—C2A	1.3900
I304—Zn32	2.569 (4)	C2A—H2A	0.9500
I302—Zn31	2.545 (7)	C2A—C3A	1.3900
I301—Zn31	2.537 (7)	C2A—C18A	1.44 (6)
I306—Zn33	2.509 (7)	C3A—H3A	0.9500
Zn32—N307	2.074 (6)	C3A—C17A	1.53 (5)
Zn32—N306	2.044 (6)	I405—Zn43	2.527 (9)
Zn33—N305^i	2.116 (13)	Zn43—I406	2.530 (9)
Zn33—N312	2.077 (9)	I403—Zn42	2.511 (11)
Zn31—N301	2.068 (7)	Zn42—I404	2.543 (13)
Zn31—N311^ii	2.098 (10)	I503—Zn52	2.99 (9)
N308—C326	1.334 (7)	I504—Zn52	2.04 (8)
N308—C324	1.336 (6)	I505—Zn53	2.500 (17)
N304—C307	1.342 (7)	I506—Zn53	2.505 (18)
N304—C308	1.347 (7)	C15A—H15A	0.9800
N309—C324	1.338 (7)	C15A—H15B	0.9800
N309—C325	1.338 (7)	C15A—H15C	0.9800
N303—C307	1.324 (7)	C13A—H13A	0.9800
N303—C306	1.338 (7)	C13A—H13B	0.9800
N307—C323	1.341 (7)	C13A—H13C	0.9800
N307—C319	1.339 (8)	O2A—H2AA	0.8400
N307—Zn42	2.034 (9)	C14A—H14C	0.9800
N307—Zn52	2.08 (6)	C14A—H14D	0.9800
N310—C326	1.320 (7)	C14A—H14E	0.9800
N310—C325	1.340 (7)	C14A—H14A	0.9900
N302—C308	1.334 (8)	C14A—H14B	0.9900
N302—C306	1.325 (8)	C14A—O1A	1.36 (2)
N305—C312	1.308 (8)	C4B—C5B	1.3900
N305—C311	1.329 (9)	C4B—C3B	1.3900
N305—Zn43^iii	2.051 (15)	C4B—C7B	1.505 (17)
N305—Zn53^iii	2.09 (5)	C5B—C6B	1.3900
N312—C332	1.335 (7)	C5B—C14B	1.521 (17)
N312—C336	1.343 (9)	C6B—H6B	0.9500
N312—Zn43	2.056 (10)	C6B—C1B	1.3900
N312—Zn53	2.13 (5)	C1B—H1B	0.9500
N301—C301	1.326 (9)	C1B—C2B	1.3900
N301—C305	1.326 (10)	C2B—H2B	0.9500
N301—Zn41	2.045 (11)	C2B—C3B	1.3900
N301—Zn51	2.28 (5)	C3B—H3B	0.9500
N311—C330	1.339 (8)	C7B—C8B	1.3900
N311—C329	1.319 (8)	C7B—C12B	1.3900
N311—Zn41^iv	2.059 (14)	C8B—C9B	1.3900
N311—Zn51^iv	2.17 (5)	C8B—C13B	1.540 (17)
N306—C318	1.332 (8)	C9B—C10B	1.3900
N306—C314	1.326 (10)	C9B—C15B	1.542 (17)
N306—Zn42	2.097 (11)	C10B—H10B	0.9500
N306—Zn52	2.27 (6)	C10B—C11B	1.3900
C307—C309	1.485 (7)	C11B—H11B	0.9500
C308—C316	1.469 (8)	C11B—C12B	1.3900
C326—C334	1.489 (7)	C12B—C16B	1.507 (17)
C321—C324	1.487 (7)	O1B—H1BA	0.8400
C321—C322	1.371 (8)	O1B—C14B	1.412 (19)
C321—C320	1.383 (7)	C7C—C12C	1.3900
C334—C333	1.380 (8)	C7C—C8C	1.3900
C334—C335	1.367 (8)	C7C—C4C	1.582 (18)
C309—C313	1.393 (9)	C12C—C11C	1.3900
C309—C310	1.357 (9)	C12C—C16C	1.51 (2)
C316—C317	1.351 (9)	C11C—H11C	0.9500
C316—C315	1.378 (9)	C11C—C10C	1.3900
C325—C327	1.484 (7)	C10C—H10C	0.9500
C333—H333	0.9500	C10C—C9C	1.3900
C333—C332	1.382 (8)	C9C—C8C	1.3900
C322—H322	0.9500	C9C—C15C	1.50 (3)
C322—C323	1.374 (8)	C8C—C13C	1.525 (17)
C303—C306	1.488 (9)	C15C—H15G	0.9800
C303—C302	1.367 (9)	C15C—H15H	0.9800
C303—C304	1.374 (10)	C15C—H15I	0.9800
C327—C328	1.385 (8)	O1A—H1AA	0.8400
C327—C331	1.376 (8)	C17A—H17A	0.9800
C323—H323	0.9500	C17A—H17B	0.9800
C332—H332	0.9500	C17A—H17C	0.9800
C312—H312	0.9500	C18A—H18A	0.9800
C312—C313	1.395 (8)	C18A—H18B	0.9800
C319—H319	0.9500	C18A—H18C	0.9800
C319—C320	1.374 (8)	I402—Zn41	2.551 (11)
C313—H313	0.9500	Zn41—I401	2.553 (11)
C320—H320	0.9500	I501—Zn51	2.26 (6)
C330—H330	0.9500	I502—Zn51	2.82 (6)
C330—C331	1.380 (9)	C16C—H16I	0.9800
C301—H301	0.9500	C16C—H16J	0.9800
C301—C302	1.364 (10)	C16C—H16K	0.9800
C317—H317	0.9500	C14C—H14H	0.9900
C317—C318	1.388 (9)	C14C—H14I	0.9900
C318—H318	0.9500	C14C—C5C	1.54 (2)
C329—H329	0.9500	C14C—O1C	1.45 (2)
C329—C328	1.392 (8)	C13C—H13G	0.9800
C310—H310	0.9500	C13C—H13H	0.9800
C310—C311	1.393 (9)	C13C—H13I	0.9800
C328—H328	0.9500	C4C—C5C	1.3900
C335—H335	0.9500	C4C—C3C	1.3900
C335—C336	1.380 (9)	C5C—C6C	1.3900
C331—H331	0.9500	C6C—H6C	0.9500
C311—H311	0.9500	C6C—C1C	1.3900
C311—Zn53^iii	2.43 (5)	C1C—H1C	0.9500
C302—H302	0.9500	C1C—C2C	1.3900
C314—H314	0.9500	C2C—H2C	0.9500
C314—C315	1.365 (10)	C2C—C3C	1.3900
C336—H336	0.9500	C3C—H3C	0.9500
C315—H315	0.9500	O1C—H1CA	0.8400
C305—H305	0.9500	C16B—H16F	0.9800
C305—C304	1.355 (12)	C16B—H16G	0.9800
C304—H304	0.9500	C16B—H16H	0.9800
C7A—C12A	1.3900	C13B—H13D	0.9800
C7A—C8A	1.3900	C13B—H13E	0.9800
C7A—C4A	1.499 (8)	C13B—H13F	0.9800
C12A—C11A	1.3900	C15B—H15D	0.9800
C12A—C16A	1.478 (14)	C15B—H15E	0.9800
C11A—H11A	0.9500	C15B—H15F	0.9800
C11A—C10A	1.3900	C14B—H14F	0.9900
C10A—H10A	0.9500	C14B—H14G	0.9900
C10A—C9A	1.3900	C801—H80A	0.9900
C9A—H9A	0.9500	C801—H80B	0.9900
C9A—C8A	1.3900	C801—C802	1.528 (13)
C9A—C15A	1.49 (2)	C801—C806	1.523 (13)
C8A—H8A	0.9500	C802—H80C	0.9900
C8A—C13A	1.513 (19)	C802—H80D	0.9900
C16A—H16A	0.9800	C802—C803	1.531 (13)
C16A—H16B	0.9800	C803—H80E	0.9900
C16A—H16C	0.9800	C803—H80F	0.9900
C16A—H16D	0.9900	C803—C804	1.522 (13)
C16A—H16E	0.9900	C804—H80G	0.9900
C16A—O2A	1.373 (18)	C804—H80H	0.9900
C4A—C5A	1.3900	C804—C805	1.519 (13)
C4A—C3A	1.3900	C805—H80I	0.9900
C5A—C6A	1.3900	C805—H80J	0.9900
C5A—C14A	1.51 (2)	C805—C806	1.524 (13)
C6A—H6A	0.9500	C806—H80K	0.9900
C6A—C1A	1.3900	C806—H80L	0.9900
I303—Zn32—I304	124.14 (17)	N305^i—Zn43—I405	108.5 (5)
N307—Zn32—I303	107.9 (2)	N305^i—Zn43—I406	105.5 (5)
N307—Zn32—I304	105.7 (2)	N312—Zn43—I405	112.7 (5)
N306—Zn32—I303	110.2 (2)	N312—Zn43—I406	101.0 (4)
N306—Zn32—I304	104.3 (3)	I405—Zn43—I406	126.8 (5)
N306—Zn32—N307	102.6 (2)	N307—Zn42—N306	102.2 (4)
I306—Zn33—I305	127.9 (4)	N307—Zn42—I403	106.1 (4)
N305^i—Zn33—I305	104.5 (4)	N307—Zn42—I404	108.3 (6)
N305^i—Zn33—I306	110.1 (4)	N306—Zn42—I403	103.0 (5)
N312—Zn33—I305	106.4 (4)	N306—Zn42—I404	112.8 (4)
N312—Zn33—I306	107.4 (4)	I403—Zn42—I404	122.5 (5)
N312—Zn33—N305^i	95.8 (4)	N307—Zn52—N306	95 (2)
I301—Zn31—I302	126.1 (3)	N307—Zn52—I503	96 (3)
N301—Zn31—I302	104.9 (3)	N306—Zn52—I503	92 (3)
N301—Zn31—I301	108.1 (3)	I504—Zn52—N307	117 (4)
N301—Zn31—N311^ii	102.5 (4)	I504—Zn52—N306	119 (3)
N311^ii—Zn31—I302	104.3 (3)	I504—Zn52—I503	129 (3)
N311^ii—Zn31—I301	108.5 (3)	N305^i—Zn53—N312	95.1 (13)
C326—N308—C324	114.8 (4)	N305^i—Zn53—C311^i	33.1 (7)
C307—N304—C308	114.4 (5)	N305^i—Zn53—I505	130 (2)
C324—N309—C325	114.5 (4)	N305^i—Zn53—I506	88.3 (13)
C307—N303—C306	115.0 (5)	N312—Zn53—C311^i	105.3 (14)
C323—N307—Zn32	121.0 (4)	N312—Zn53—I505	127 (2)
C323—N307—Zn42	123.5 (4)	N312—Zn53—I506	83.4 (13)
C323—N307—Zn52	120.3 (19)	C311^i—Zn53—I505	102.4 (15)
C319—N307—Zn32	120.9 (4)	C311^i—Zn53—I506	120.4 (18)
C319—N307—C323	118.0 (5)	I505—Zn53—I506	119.1 (16)
C319—N307—Zn42	118.1 (5)	C9A—C15A—H15A	109.5
C319—N307—Zn52	121 (2)	C9A—C15A—H15B	109.5
C326—N310—C325	114.8 (4)	C9A—C15A—H15C	109.5
C306—N302—C308	115.0 (5)	H15A—C15A—H15B	109.5
C312—N305—Zn33^iii	119.4 (5)	H15A—C15A—H15C	109.5
C312—N305—C311	118.6 (5)	H15B—C15A—H15C	109.5
C312—N305—Zn43^iii	128.0 (5)	C8A—C13A—H13A	109.5
C312—N305—Zn53^iii	153.0 (9)	C8A—C13A—H13B	109.5
C311—N305—Zn33^iii	121.7 (4)	C8A—C13A—H13C	109.5
C311—N305—Zn43^iii	113.2 (5)	H13A—C13A—H13B	109.5
C311—N305—Zn53^iii	87.9 (9)	H13A—C13A—H13C	109.5
C332—N312—Zn33	125.9 (5)	H13B—C13A—H13C	109.5
C332—N312—C336	118.3 (5)	C16A—O2A—H2AA	109.5
C332—N312—Zn43	121.6 (5)	C5A—C14A—H14C	109.5
C332—N312—Zn53	108.0 (12)	C5A—C14A—H14D	109.5
C336—N312—Zn33	115.4 (5)	C5A—C14A—H14E	109.5
C336—N312—Zn43	120.1 (5)	C5A—C14A—H14A	108.7
C336—N312—Zn53	127.8 (12)	C5A—C14A—H14B	108.7
C301—N301—Zn31	121.8 (5)	H14C—C14A—H14D	109.5
C301—N301—C305	116.8 (6)	H14C—C14A—H14E	109.5
C301—N301—Zn41	127.3 (6)	H14D—C14A—H14E	109.5
C301—N301—Zn51	100.4 (14)	H14A—C14A—H14B	107.6
C305—N301—Zn31	121.3 (5)	O1A—C14A—C5A	114 (2)
C305—N301—Zn41	115.7 (6)	O1A—C14A—H14A	108.7
C305—N301—Zn51	139.7 (13)	O1A—C14A—H14B	108.7
Zn31^iv—N311—Zn51^iv	28.4 (14)	C5B—C4B—C3B	120.0
C330—N311—Zn31^iv	120.3 (5)	C5B—C4B—C7B	117.9 (8)
C330—N311—Zn41^iv	114.7 (5)	C3B—C4B—C7B	121.8 (8)
C330—N311—Zn51^iv	147.7 (15)	C4B—C5B—C14B	116.1 (16)
C329—N311—Zn31^iv	121.0 (4)	C6B—C5B—C4B	120.0
C329—N311—C330	118.7 (5)	C6B—C5B—C14B	123.8 (16)
C329—N311—Zn41^iv	126.6 (5)	C5B—C6B—H6B	120.0
C329—N311—Zn51^iv	93.1 (15)	C5B—C6B—C1B	120.0
Zn41^iv—N311—Zn51^iv	33.7 (14)	C1B—C6B—H6B	120.0
C318—N306—Zn32	123.2 (5)	C6B—C1B—H1B	120.0
C318—N306—Zn42	119.5 (6)	C6B—C1B—C2B	120.0
C318—N306—Zn52	118 (2)	C2B—C1B—H1B	120.0
C314—N306—Zn32	118.8 (4)	C1B—C2B—H2B	120.0
C314—N306—C318	118.0 (6)	C3B—C2B—C1B	120.0
C314—N306—Zn42	122.5 (5)	C3B—C2B—H2B	120.0
C314—N306—Zn52	124 (2)	C4B—C3B—H3B	120.0
N304—C307—C309	116.6 (5)	C2B—C3B—C4B	120.0
N303—C307—N304	125.1 (5)	C2B—C3B—H3B	120.0
N303—C307—C309	118.3 (5)	C8B—C7B—C4B	122.1 (12)
N304—C308—C316	116.5 (5)	C8B—C7B—C12B	120.0
N302—C308—N304	124.9 (5)	C12B—C7B—C4B	117.9 (12)
N302—C308—C316	118.5 (5)	C7B—C8B—C13B	122.8 (16)
N308—C326—C334	117.8 (4)	C9B—C8B—C7B	120.0
N310—C326—N308	125.6 (5)	C9B—C8B—C13B	117.2 (16)
N310—C326—C334	116.6 (5)	C8B—C9B—C10B	120.0
C322—C321—C324	120.0 (5)	C8B—C9B—C15B	116.5 (19)
C322—C321—C320	118.4 (5)	C10B—C9B—C15B	123.3 (19)
C320—C321—C324	121.6 (5)	C9B—C10B—H10B	120.0
N308—C324—N309	125.0 (5)	C11B—C10B—C9B	120.0
N308—C324—C321	116.5 (4)	C11B—C10B—H10B	120.0
N309—C324—C321	118.5 (4)	C10B—C11B—H11B	120.0
C333—C334—C326	122.1 (5)	C10B—C11B—C12B	120.0
C335—C334—C326	119.9 (5)	C12B—C11B—H11B	120.0
C335—C334—C333	118.1 (5)	C7B—C12B—C16B	116.4 (16)
C313—C309—C307	120.4 (5)	C11B—C12B—C7B	120.0
C310—C309—C307	121.2 (6)	C11B—C12B—C16B	123.6 (16)
C310—C309—C313	118.4 (5)	C14B—O1B—H1BA	109.5
C317—C316—C308	121.9 (5)	C12C—C7C—C8C	120.0
C317—C316—C315	118.0 (6)	C12C—C7C—C4C	119.2 (12)
C315—C316—C308	120.0 (6)	C8C—C7C—C4C	119.0 (13)
N309—C325—N310	125.1 (5)	C7C—C12C—C11C	120.0
N309—C325—C327	119.2 (5)	C7C—C12C—C16C	121.0 (8)
N310—C325—C327	115.7 (5)	C11C—C12C—C16C	118.9 (8)
C334—C333—H333	120.4	C12C—C11C—H11C	120.0
C334—C333—C332	119.2 (5)	C12C—C11C—C10C	120.0
C332—C333—H333	120.4	C10C—C11C—H11C	120.0
C321—C322—H322	120.1	C11C—C10C—H10C	120.0
C321—C322—C323	119.8 (5)	C9C—C10C—C11C	120.0
C323—C322—H322	120.1	C9C—C10C—H10C	120.0
C302—C303—C306	121.3 (5)	C10C—C9C—C15C	115.6 (18)
C302—C303—C304	117.8 (7)	C8C—C9C—C10C	120.0
C304—C303—C306	120.9 (6)	C8C—C9C—C15C	122.7 (19)
N303—C306—C303	117.9 (5)	C7C—C8C—C13C	120.8 (18)
N302—C306—N303	125.3 (6)	C9C—C8C—C7C	120.0
N302—C306—C303	116.8 (5)	C9C—C8C—C13C	119.2 (18)
C328—C327—C325	121.5 (5)	C9C—C15C—H15G	109.5
C331—C327—C325	120.2 (5)	C9C—C15C—H15H	109.5
C331—C327—C328	118.2 (5)	C9C—C15C—H15I	109.5
N307—C323—C322	122.1 (5)	H15G—C15C—H15H	109.5
N307—C323—H323	119.0	H15G—C15C—H15I	109.5
C322—C323—H323	119.0	H15H—C15C—H15I	109.5
N312—C332—C333	122.5 (5)	C14A—O1A—H1AA	109.5
N312—C332—H332	118.7	C3A—C17A—H17A	109.5
C333—C332—H332	118.7	C3A—C17A—H17B	109.5
N305—C312—H312	118.7	C3A—C17A—H17C	109.5
N305—C312—C313	122.6 (6)	H17A—C17A—H17B	109.5
C313—C312—H312	118.7	H17A—C17A—H17C	109.5
N307—C319—H319	118.6	H17B—C17A—H17C	109.5
N307—C319—C320	122.8 (5)	C2A—C18A—H18A	109.5
C320—C319—H319	118.6	C2A—C18A—H18B	109.5
C309—C313—C312	118.6 (6)	C2A—C18A—H18C	109.5
C309—C313—H313	120.7	H18A—C18A—H18B	109.5
C312—C313—H313	120.7	H18A—C18A—H18C	109.5
C321—C320—H320	120.5	H18B—C18A—H18C	109.5
C319—C320—C321	118.9 (6)	N301—Zn41—N311^ii	104.7 (6)
C319—C320—H320	120.5	N301—Zn41—I402	107.3 (5)
N311—C330—H330	119.0	N301—Zn41—I401	103.9 (5)
N311—C330—C331	121.9 (6)	N311^ii—Zn41—I402	108.4 (5)
C331—C330—H330	119.0	N311^ii—Zn41—I401	109.8 (5)
N301—C301—H301	118.3	I402—Zn41—I401	121.4 (5)
N301—C301—C302	123.4 (6)	N301—Zn51—I502	83.3 (17)
C302—C301—H301	118.3	N311^ii—Zn51—N301	93.8 (18)
C316—C317—H317	119.9	N311^ii—Zn51—I501	133 (2)
C316—C317—C318	120.2 (6)	N311^ii—Zn51—I502	85.7 (18)
C318—C317—H317	119.9	I501—Zn51—N301	127 (2)
N306—C318—C317	121.5 (7)	I501—Zn51—I502	117 (2)
N306—C318—H318	119.3	C12C—C16C—H16I	109.5
C317—C318—H318	119.3	C12C—C16C—H16J	109.5
N311—C329—H329	118.6	C12C—C16C—H16K	109.5
N311—C329—C328	122.8 (6)	H16I—C16C—H16J	109.5
C328—C329—H329	118.6	H16I—C16C—H16K	109.5
C309—C310—H310	120.4	H16J—C16C—H16K	109.5
C309—C310—C311	119.2 (7)	H14H—C14C—H14I	109.3
C311—C310—H310	120.4	C5C—C14C—H14H	111.4
C327—C328—C329	118.5 (6)	C5C—C14C—H14I	111.4
C327—C328—H328	120.7	O1C—C14C—H14H	111.4
C329—C328—H328	120.7	O1C—C14C—H14I	111.4
C334—C335—H335	119.8	O1C—C14C—C5C	102 (2)
C334—C335—C336	120.3 (6)	C8C—C13C—H13G	109.5
C336—C335—H335	119.8	C8C—C13C—H13H	109.5
C327—C331—C330	119.8 (6)	C8C—C13C—H13I	109.5
C327—C331—H331	120.1	H13G—C13C—H13H	109.5
C330—C331—H331	120.1	H13G—C13C—H13I	109.5
N305—C311—C310	122.5 (6)	H13H—C13C—H13I	109.5
N305—C311—H311	118.7	C5C—C4C—C7C	117.9 (13)
N305—C311—Zn53^iii	59.0 (7)	C5C—C4C—C3C	120.0
C310—C311—H311	118.7	C3C—C4C—C7C	122.0 (13)
C310—C311—Zn53^iii	174.3 (13)	C4C—C5C—C14C	119.5 (8)
C303—C302—H302	120.4	C6C—C5C—C14C	119.9 (8)
C301—C302—C303	119.1 (6)	C6C—C5C—C4C	120.0
C301—C302—H302	120.4	C5C—C6C—H6C	120.0
N306—C314—H314	118.5	C5C—C6C—C1C	120.0
N306—C314—C315	123.1 (7)	C1C—C6C—H6C	120.0
C315—C314—H314	118.5	C6C—C1C—H1C	120.0
N312—C336—C335	121.6 (6)	C2C—C1C—C6C	120.0
N312—C336—H336	119.2	C2C—C1C—H1C	120.0
C335—C336—H336	119.2	C1C—C2C—H2C	120.0
C316—C315—H315	120.4	C1C—C2C—C3C	120.0
C314—C315—C316	119.3 (7)	C3C—C2C—H2C	120.0
C314—C315—H315	120.4	C4C—C3C—H3C	120.0
N301—C305—H305	118.3	C2C—C3C—C4C	120.0
N301—C305—C304	123.4 (7)	C2C—C3C—H3C	120.0
C304—C305—H305	118.3	C14C—O1C—H1CA	109.5
C303—C304—H304	120.3	C12B—C16B—H16F	109.5
C305—C304—C303	119.4 (7)	C12B—C16B—H16G	109.5
C305—C304—H304	120.3	C12B—C16B—H16H	109.5
C12A—C7A—C8A	120.0	H16F—C16B—H16G	109.5
C12A—C7A—C4A	119.9 (5)	H16F—C16B—H16H	109.5
C8A—C7A—C4A	120.1 (5)	H16G—C16B—H16H	109.5
C7A—C12A—C11A	120.0	C8B—C13B—H13D	109.5
C7A—C12A—C16A	122.2 (7)	C8B—C13B—H13E	109.5
C11A—C12A—C16A	117.7 (7)	C8B—C13B—H13F	109.5
C12A—C11A—H11A	120.0	H13D—C13B—H13E	109.5
C12A—C11A—C10A	120.0	H13D—C13B—H13F	109.5
C10A—C11A—H11A	120.0	H13E—C13B—H13F	109.5
C11A—C10A—H10A	120.0	C9B—C15B—H15D	109.5
C9A—C10A—C11A	120.0	C9B—C15B—H15E	109.5
C9A—C10A—H10A	120.0	C9B—C15B—H15F	109.5
C10A—C9A—H9A	120.0	H15D—C15B—H15E	109.5
C10A—C9A—C15A	117.5 (9)	H15D—C15B—H15F	109.5
C8A—C9A—C10A	120.0	H15E—C15B—H15F	109.5
C8A—C9A—H9A	120.0	C5B—C14B—H14F	108.8
C8A—C9A—C15A	122.5 (9)	C5B—C14B—H14G	108.8
C7A—C8A—H8A	120.0	O1B—C14B—C5B	114 (3)
C7A—C8A—C13A	121.7 (9)	O1B—C14B—H14F	108.8
C9A—C8A—C7A	120.0	O1B—C14B—H14G	108.8
C9A—C8A—H8A	120.0	H14F—C14B—H14G	107.7
C9A—C8A—C13A	117.3 (9)	H80A—C801—H80B	107.5
C12A—C16A—H16A	109.5	C802—C801—H80A	108.5
C12A—C16A—H16B	109.5	C802—C801—H80B	108.5
C12A—C16A—H16C	109.5	C806—C801—H80A	108.5
C12A—C16A—H16D	107.1	C806—C801—H80B	108.5
C12A—C16A—H16E	107.1	C806—C801—C802	115 (2)
H16A—C16A—H16B	109.5	C801—C802—H80C	109.2
H16A—C16A—H16C	109.5	C801—C802—H80D	109.2
H16B—C16A—H16C	109.5	C801—C802—C803	112.2 (18)
H16D—C16A—H16E	106.8	H80C—C802—H80D	107.9
O2A—C16A—C12A	121.1 (14)	C803—C802—H80C	109.2
O2A—C16A—H16D	107.1	C803—C802—H80D	109.2
O2A—C16A—H16E	107.1	C802—C803—H80E	109.2
C5A—C4A—C7A	121.5 (6)	C802—C803—H80F	109.2
C5A—C4A—C3A	120.0	H80E—C803—H80F	107.9
C3A—C4A—C7A	118.4 (6)	C804—C803—C802	111.8 (18)
C4A—C5A—C14A	118.0 (8)	C804—C803—H80E	109.2
C6A—C5A—C4A	120.0	C804—C803—H80F	109.2
C6A—C5A—C14A	122.0 (8)	C803—C804—H80G	108.3
C5A—C6A—H6A	120.0	C803—C804—H80H	108.3
C1A—C6A—C5A	120.0	H80G—C804—H80H	107.4
C1A—C6A—H6A	120.0	C805—C804—C803	116.1 (19)
C6A—C1A—H1A	120.0	C805—C804—H80G	108.3
C2A—C1A—C6A	120.0	C805—C804—H80H	108.3
C2A—C1A—H1A	120.0	C804—C805—H80I	108.8
C1A—C2A—H2A	120.0	C804—C805—H80J	108.8
C1A—C2A—C3A	120.0	C804—C805—C806	113.6 (18)
C1A—C2A—C18A	120 (2)	H80I—C805—H80J	107.7
C3A—C2A—H2A	120.0	C806—C805—H80I	108.8
C3A—C2A—C18A	120 (2)	C806—C805—H80J	108.8
C4A—C3A—H3A	120.0	C801—C806—C805	111.7 (17)
C4A—C3A—C17A	121.8 (13)	C801—C806—H80K	109.3
C2A—C3A—C4A	120.0	C801—C806—H80L	109.3
C2A—C3A—H3A	120.0	C805—C806—H80K	109.3
C2A—C3A—C17A	117.7 (13)	C805—C806—H80L	109.3
N305^i—Zn43—N312	98.5 (5)	H80K—C806—H80L	107.9
Zn32—N307—C323—C322	177.2 (5)	C8A—C7A—C12A—C11A	0.0
Zn32—N307—C319—C320	−177.2 (6)	C8A—C7A—C12A—C16A	−177.1 (9)
Zn32—N306—C318—C317	179.4 (5)	C8A—C7A—C4A—C5A	84.3 (7)
Zn32—N306—C314—C315	−178.4 (8)	C8A—C7A—C4A—C3A	−91.6 (6)
Zn33^iii—N305—C312—C313	−172.7 (5)	C16A—C12A—C11A—C10A	177.3 (9)
Zn33^iii—N305—C311—C310	172.7 (6)	C4A—C7A—C12A—C11A	177.5 (8)
Zn33—N312—C332—C333	−172.7 (6)	C4A—C7A—C12A—C16A	0.4 (10)
Zn33—N312—C336—C335	176.2 (8)	C4A—C7A—C8A—C9A	−177.5 (8)
Zn31—N301—C301—C302	175.6 (6)	C4A—C7A—C8A—C13A	14.1 (13)
Zn31—N301—C305—C304	−175.7 (10)	C4A—C5A—C6A—C1A	0.0
Zn31^iv—N311—C330—C331	179.5 (6)	C4A—C5A—C14A—O1A	−165.7 (15)
Zn31^iv—N311—C329—C328	178.0 (5)	C5A—C4A—C3A—C2A	0.0
N308—C326—C334—C333	−6.7 (9)	C5A—C4A—C3A—C17A	−171.5 (17)
N308—C326—C334—C335	175.2 (7)	C5A—C6A—C1A—C2A	0.0
N304—C307—C309—C313	−10.1 (7)	C6A—C5A—C14A—O1A	13 (2)
N304—C307—C309—C310	170.6 (6)	C6A—C1A—C2A—C3A	0.0
N304—C308—C316—C317	−22.4 (8)	C6A—C1A—C2A—C18A	171 (2)
N304—C308—C316—C315	154.3 (7)	C1A—C2A—C3A—C4A	0.0
N309—C325—C327—C328	6.8 (9)	C1A—C2A—C3A—C17A	171.8 (16)
N309—C325—C327—C331	−175.6 (6)	C3A—C4A—C5A—C6A	0.0
N303—C307—C309—C313	168.3 (5)	C3A—C4A—C5A—C14A	178.6 (10)
N303—C307—C309—C310	−11.0 (8)	Zn43^iii—N305—C312—C313	−173.2 (5)
N307—C319—C320—C321	0.1 (12)	Zn43^iii—N305—C311—C310	174.1 (7)
N310—C326—C334—C333	171.9 (6)	Zn43—N312—C332—C333	178.1 (6)
N310—C326—C334—C335	−6.2 (9)	Zn43—N312—C336—C335	−175.3 (8)
N310—C325—C327—C328	−171.1 (6)	Zn42—N307—C323—C322	172.3 (7)
N310—C325—C327—C331	6.5 (9)	Zn42—N307—C319—C320	−172.7 (7)
N302—C308—C316—C317	159.5 (6)	Zn42—N306—C318—C317	−177.4 (5)
N302—C308—C316—C315	−23.8 (9)	Zn42—N306—C314—C315	178.3 (8)
N305—C312—C313—C309	−0.8 (9)	Zn52—N307—C323—C322	168 (3)
N301—C301—C302—C303	1.1 (12)	Zn52—N307—C319—C320	−168 (3)
N301—C305—C304—C303	−1.1 (18)	Zn52—N306—C318—C317	−179 (2)
N311—C330—C331—C327	2.5 (12)	Zn52—N306—C314—C315	−180 (2)
N311—C329—C328—C327	2.4 (11)	Zn53^iii—N305—C312—C313	−167 (3)
N306—C314—C315—C316	−0.2 (15)	Zn53^iii—N305—C311—C310	173.5 (14)
C307—N304—C308—N302	3.4 (8)	Zn53—N312—C332—C333	154.9 (11)
C307—N304—C308—C316	−174.6 (5)	Zn53—N312—C336—C335	−146.6 (12)
C307—N303—C306—N302	2.9 (8)	C15A—C9A—C8A—C7A	−177.0 (11)
C307—N303—C306—C303	−178.7 (5)	C15A—C9A—C8A—C13A	−8.2 (15)
C307—C309—C313—C312	−179.6 (5)	C14A—C5A—C6A—C1A	−178.5 (10)
C307—C309—C310—C311	179.8 (6)	C4B—C5B—C6B—C1B	0.0
C308—N304—C307—N303	−5.5 (8)	C4B—C5B—C14B—O1B	−141 (3)
C308—N304—C307—C309	172.8 (5)	C4B—C7B—C8B—C9B	−177.9 (11)
C308—N302—C306—N303	−4.7 (9)	C4B—C7B—C8B—C13B	1 (3)
C308—N302—C306—C303	176.9 (5)	C4B—C7B—C12B—C11B	178.0 (11)
C308—C316—C317—C318	179.6 (5)	C4B—C7B—C12B—C16B	−2 (2)
C308—C316—C315—C314	−178.8 (8)	C5B—C4B—C3B—C2B	0.0
C326—N308—C324—N309	−4.9 (8)	C5B—C4B—C7B—C8B	95.2 (13)
C326—N308—C324—C321	176.0 (5)	C5B—C4B—C7B—C12B	−82.8 (13)
C326—N310—C325—N309	−4.3 (9)	C5B—C6B—C1B—C2B	0.0
C326—N310—C325—C327	173.5 (5)	C6B—C5B—C14B—O1B	37 (4)
C326—C334—C333—C332	−178.4 (6)	C6B—C1B—C2B—C3B	0.0
C326—C334—C335—C336	−178.9 (8)	C1B—C2B—C3B—C4B	0.0
C321—C322—C323—N307	−0.1 (11)	C3B—C4B—C5B—C6B	0.0
C324—N308—C326—N310	2.8 (9)	C3B—C4B—C5B—C14B	177.9 (12)
C324—N308—C326—C334	−178.8 (5)	C3B—C4B—C7B—C8B	−78.7 (14)
C324—N309—C325—N310	2.5 (9)	C3B—C4B—C7B—C12B	103.3 (13)
C324—N309—C325—C327	−175.2 (5)	C7B—C4B—C5B—C6B	−174.0 (13)
C324—C321—C322—C323	179.8 (6)	C7B—C4B—C5B—C14B	3.9 (16)
C324—C321—C320—C319	−179.8 (6)	C7B—C4B—C3B—C2B	173.7 (13)
C334—C333—C332—N312	−1.2 (10)	C7B—C8B—C9B—C10B	0.0
C334—C335—C336—N312	−4.3 (16)	C7B—C8B—C9B—C15B	175 (3)
C309—C310—C311—N305	0.4 (12)	C8B—C7B—C12B—C11B	0.0
C316—C317—C318—N306	−1.7 (9)	C8B—C7B—C12B—C16B	−180 (2)
C325—N309—C324—N308	2.4 (9)	C8B—C9B—C10B—C11B	0.0
C325—N309—C324—C321	−178.4 (5)	C9B—C10B—C11B—C12B	0.0
C325—N310—C326—N308	1.4 (9)	C10B—C11B—C12B—C7B	0.0
C325—N310—C326—C334	−177.0 (5)	C10B—C11B—C12B—C16B	180 (3)
C325—C327—C328—C329	176.3 (6)	C12B—C7B—C8B—C9B	0.0
C325—C327—C331—C330	−178.7 (7)	C12B—C7B—C8B—C13B	179 (3)
C333—C334—C335—C336	2.9 (13)	C7C—C12C—C11C—C10C	0.0
C322—C321—C324—N308	1.0 (8)	C7C—C4C—C5C—C14C	−13 (4)
C322—C321—C324—N309	−178.2 (6)	C7C—C4C—C5C—C6C	176 (2)
C322—C321—C320—C319	−0.3 (10)	C7C—C4C—C3C—C2C	−176 (3)
C306—N303—C307—N304	2.6 (8)	C12C—C7C—C8C—C9C	0.0
C306—N303—C307—C309	−175.7 (5)	C12C—C7C—C8C—C13C	180 (4)
C306—N302—C308—N304	1.3 (8)	C12C—C7C—C4C—C5C	−94 (2)
C306—N302—C308—C316	179.2 (5)	C12C—C7C—C4C—C3C	82 (2)
C306—C303—C302—C301	178.7 (7)	C12C—C11C—C10C—C9C	0.0
C306—C303—C304—C305	−178.7 (9)	C11C—C10C—C9C—C8C	0.0
C323—N307—C319—C320	0.1 (11)	C11C—C10C—C9C—C15C	−166 (4)
C332—N312—C336—C335	2.8 (14)	C10C—C9C—C8C—C7C	0.0
C312—N305—C311—C310	−1.5 (10)	C10C—C9C—C8C—C13C	−180 (4)
C312—N305—C311—Zn53^iii	−175.0 (14)	C8C—C7C—C12C—C11C	0.0
C319—N307—C323—C322	−0.1 (10)	C8C—C7C—C12C—C16C	179 (3)
C313—C309—C310—C311	0.4 (10)	C8C—C7C—C4C—C5C	101 (2)
C320—C321—C324—N308	−179.5 (6)	C8C—C7C—C4C—C3C	−83 (2)
C320—C321—C324—N309	1.3 (9)	C15C—C9C—C8C—C7C	165 (4)
C320—C321—C322—C323	0.3 (10)	C15C—C9C—C8C—C13C	−15 (4)
C330—N311—C329—C328	−1.0 (10)	C18A—C2A—C3A—C4A	−171 (2)
C301—N301—C305—C304	1.5 (16)	C18A—C2A—C3A—C17A	1 (3)
C317—C316—C315—C314	−1.9 (12)	Zn41—N301—C301—C302	173.7 (7)
C318—N306—C314—C315	1.4 (13)	Zn41—N301—C305—C304	−174.3 (11)
C329—N311—C330—C331	−1.5 (11)	Zn41^iv—N311—C330—C331	−179.9 (7)
C310—C309—C313—C312	−0.3 (8)	Zn41^iv—N311—C329—C328	177.2 (6)
C328—C327—C331—C330	−1.0 (11)	Zn51—N301—C301—C302	−165.8 (14)
C335—C334—C333—C332	−0.3 (10)	Zn51—N301—C305—C304	157 (2)
C331—C327—C328—C329	−1.3 (10)	Zn51^iv—N311—C330—C331	−170 (2)
C311—N305—C312—C313	1.7 (9)	Zn51^iv—N311—C329—C328	172.9 (13)
C302—C303—C306—N303	17.5 (9)	C16C—C12C—C11C—C10C	−179 (3)
C302—C303—C306—N302	−164.0 (6)	C14C—C5C—C6C—C1C	−171 (4)
C302—C303—C304—C305	0.5 (15)	C4C—C7C—C12C—C11C	−164.9 (19)
C314—N306—C318—C317	−0.5 (10)	C4C—C7C—C12C—C16C	14 (3)
C336—N312—C332—C333	−0.1 (11)	C4C—C7C—C8C—C9C	164.9 (19)
C315—C316—C317—C318	2.8 (10)	C4C—C7C—C8C—C13C	−15 (4)
C305—N301—C301—C302	−1.6 (12)	C4C—C5C—C6C—C1C	0.0
C304—C303—C306—N303	−163.3 (8)	C5C—C4C—C3C—C2C	0.0
C304—C303—C306—N302	15.2 (10)	C5C—C6C—C1C—C2C	0.0
C304—C303—C302—C301	−0.6 (12)	C6C—C1C—C2C—C3C	0.0
C7A—C12A—C11A—C10A	0.0	C1C—C2C—C3C—C4C	0.0
C7A—C12A—C16A—O2A	92.2 (16)	C3C—C4C—C5C—C14C	171 (4)
C7A—C4A—C5A—C6A	−175.9 (7)	C3C—C4C—C5C—C6C	0.0
C7A—C4A—C5A—C14A	2.7 (10)	O1C—C14C—C5C—C4C	−142 (4)
C7A—C4A—C3A—C2A	176.0 (7)	O1C—C14C—C5C—C6C	30 (5)
C7A—C4A—C3A—C17A	4.6 (16)	C13B—C8B—C9B—C10B	−179 (3)
C12A—C7A—C8A—C9A	0.0	C13B—C8B—C9B—C15B	−3 (3)
C12A—C7A—C8A—C13A	−168.3 (12)	C15B—C9B—C10B—C11B	−175 (3)
C12A—C7A—C4A—C5A	−93.2 (7)	C14B—C5B—C6B—C1B	−177.7 (13)
C12A—C7A—C4A—C3A	90.8 (7)	C801—C802—C803—C804	48 (5)
C12A—C11A—C10A—C9A	0.0	C802—C801—C806—C805	50 (5)
C11A—C12A—C16A—O2A	−85.0 (16)	C802—C803—C804—C805	−48 (5)
C11A—C10A—C9A—C8A	0.0	C803—C804—C805—C806	47 (5)
C11A—C10A—C9A—C15A	177.1 (11)	C804—C805—C806—C801	−46 (5)
C10A—C9A—C8A—C7A	0.0	C806—C801—C802—C803	−52 (5)
C10A—C9A—C8A—C13A	168.8 (12)

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

(2',6'-dimethyl-[1,1'-biphenyl]-2-yl)methanol (absorbed into crystalline sponge) (BBA_CrystallineSponge)

Crystal data

C36H24I6N12Zn3·1.328(C15H16O)	F(000) = 7067
Mr = 1864.16	Dx = 1.559 Mg m^−3
Monoclinic, C2/c	Cu Kα radiation, λ = 1.54178 Å
a = 35.6703 (5) Å	Cell parameters from 18016 reflections
b = 14.9029 (2) Å	θ = 3.2–73.9°
c = 30.5678 (6) Å	µ = 19.67 mm^−1
β = 102.1207 (15)°	T = 100 K
V = 15887.3 (5) Å^3	Block, yellow
Z = 8	0.34 × 0.10 × 0.06 mm

Data collection

ROD, Synergy Custom system, HyPix diffractometer	14520 independent reflections
Radiation source: Rotating-anode X-ray tube, Rigaku (Cu) X-ray Source	13891 reflections with I > 2σ(I)
Mirror monochromator	Rint = 0.036
Detector resolution: 10.0000 pixels mm^-1	θmax = 68.2°, θmin = 2.5°
ω scans	h = −42→33
Absorption correction: analytical CrysAlisPro 1.171.41.116a (Rigaku Oxford Diffraction, 2021) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.	k = −17→17
Tmin = 0.062, Tmax = 0.421	l = −36→36
89714 measured reflections

Refinement

Refinement on F^2	320 restraints
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.089	H-atom parameters constrained
wR(F^2) = 0.211	w = 1/[σ^2(Fo^2) + (0.0405P)^2 + 522.7365P] where P = (Fo^2 + 2Fc^2)/3
S = 1.21	(Δ/σ)max < 0.001
14520 reflections	Δρmax = 0.85 e Å^−3
950 parameters	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.

Refinement. All non-hydrogen atoms for framework and guest molecules were resolved from the electron difference map (EDM). Guest molecule C was located over a 2-fold symmetry axis and modelled in PART -1. During initial structure refinement, the isotropic Uij values of the guest atoms were fixed at 0.08 and the linked occupancy allowed to refine freely. The molecular occupancy for each guest molecule was then fixed for all subsquent refinements.

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

	x	y	z	Uiso*/Ueq	Occ. (<1)
I305	0.10557 (12)	0.2620 (3)	0.06293 (17)	0.0594 (10)	0.67 (2)
I302	0.63063 (4)	0.67219 (7)	0.20138 (4)	0.0861 (4)	0.9806 (17)
I303	0.39077 (12)	0.2639 (3)	0.39927 (11)	0.0606 (8)	0.6
I306	0.01532 (10)	0.3583 (3)	0.13681 (11)	0.0603 (10)	0.67 (2)
I304	0.36019 (14)	0.4206 (2)	0.51134 (13)	0.0654 (7)	0.6
Zn33	0.0723 (2)	0.3805 (7)	0.1013 (3)	0.0460 (16)	0.67 (2)
Zn32	0.3772 (4)	0.4108 (7)	0.4363 (3)	0.0383 (16)	0.6
Zn31	0.67574 (6)	0.64923 (10)	0.27711 (7)	0.0577 (5)	0.9806 (17)
N310	0.1812 (2)	0.6843 (5)	0.2521 (3)	0.043 (2)
N308	0.2203 (2)	0.5563 (5)	0.2731 (3)	0.040 (2)
N312	0.1137 (3)	0.4473 (6)	0.1491 (3)	0.047 (2)
N307	0.3350 (2)	0.4734 (6)	0.3891 (3)	0.046 (2)
N309	0.2364 (2)	0.6951 (5)	0.3097 (3)	0.040 (2)
N304	0.5234 (2)	0.7294 (6)	0.4729 (3)	0.040 (2)
N303	0.5752 (3)	0.7816 (6)	0.4418 (3)	0.041 (2)
N302	0.5399 (3)	0.6529 (6)	0.4113 (3)	0.045 (2)
N306	0.4236 (3)	0.4906 (7)	0.4371 (4)	0.053 (2)
N301	0.6423 (3)	0.6696 (6)	0.3239 (3)	0.052 (2)
C335	0.1290 (4)	0.5802 (8)	0.1920 (6)	0.079 (5)
H335	0.122000	0.639512	0.198370	0.095*
C333	0.1727 (3)	0.4583 (7)	0.2033 (4)	0.044 (3)
H333	0.195521	0.430143	0.218923	0.053*
C329	0.2187 (3)	0.9763 (7)	0.3055 (5)	0.054 (3)
H329	0.237367	1.015450	0.322285	0.064*
C322	0.2819 (3)	0.4722 (7)	0.3271 (4)	0.050 (3)
H322	0.265529	0.439313	0.304108	0.060*
C336	0.1043 (4)	0.5282 (8)	0.1609 (6)	0.078 (5)
H336	0.079809	0.551635	0.147683	0.093*
C321	0.2751 (3)	0.5615 (6)	0.3333 (4)	0.037 (2)
C326	0.1899 (3)	0.5975 (6)	0.2476 (4)	0.041 (2)
C307	0.5512 (3)	0.7868 (7)	0.4701 (3)	0.041 (2)
C308	0.5184 (3)	0.6648 (7)	0.4419 (3)	0.041 (2)
C316	0.4858 (3)	0.6024 (8)	0.4413 (4)	0.047 (3)
C325	0.2065 (3)	0.7308 (7)	0.2818 (4)	0.041 (2)
C334	0.1639 (3)	0.5449 (6)	0.2135 (4)	0.040 (2)
C312	0.5319 (3)	0.9635 (7)	0.5507 (4)	0.047 (3)
H312	0.512143	0.979603	0.565758	0.056*
C303	0.5939 (3)	0.6982 (8)	0.3824 (4)	0.045 (3)
C306	0.5680 (3)	0.7111 (7)	0.4139 (4)	0.039 (2)
C309	0.5556 (3)	0.8672 (7)	0.5004 (3)	0.040 (2)
C323	0.3122 (3)	0.4312 (7)	0.3538 (5)	0.054 (3)
H323	0.317733	0.370735	0.347656	0.065*
C324	0.2420 (3)	0.6070 (7)	0.3030 (4)	0.039 (2)
C319	0.3277 (3)	0.5591 (8)	0.3955 (4)	0.053 (3)
H319	0.343721	0.589840	0.419622	0.064*
C310	0.5879 (4)	0.9167 (10)	0.5071 (6)	0.074 (4)
H310	0.608395	0.900633	0.493313	0.088*
C327	0.2000 (3)	0.8283 (6)	0.2830 (4)	0.041 (2)
C313	0.5269 (3)	0.8889 (8)	0.5225 (4)	0.051 (3)
H313	0.504145	0.853948	0.518540	0.061*
C320	0.2982 (3)	0.6061 (8)	0.3689 (4)	0.049 (3)
H320	0.293701	0.667303	0.374745	0.059*
C318	0.4393 (4)	0.5336 (8)	0.4740 (4)	0.054 (3)
H318	0.429097	0.524095	0.499914	0.065*
C301	0.6536 (3)	0.7191 (8)	0.3604 (4)	0.052 (3)
H301	0.678665	0.743784	0.366297	0.063*
C332	0.1472 (3)	0.4129 (7)	0.1695 (4)	0.047 (3)
H332	0.154180	0.355051	0.160769	0.057*
C317	0.4698 (3)	0.5916 (9)	0.4771 (4)	0.053 (3)
H317	0.479411	0.623369	0.504112	0.063*
C328	0.2263 (4)	0.8845 (7)	0.3082 (4)	0.049 (3)
H328	0.248984	0.861656	0.326903	0.059*
C304	0.5822 (4)	0.6472 (12)	0.3439 (5)	0.074 (4)
H304	0.557463	0.620700	0.337507	0.089*
C315	0.4698 (4)	0.5586 (11)	0.4029 (5)	0.075 (5)
H315	0.480106	0.566285	0.376924	0.090*
C331	0.1670 (3)	0.8655 (7)	0.2578 (5)	0.059 (3)
H331	0.148107	0.828064	0.240224	0.070*
C302	0.6299 (4)	0.7361 (9)	0.3906 (4)	0.053 (3)
H302	0.638493	0.772947	0.416157	0.064*
C305	0.6069 (4)	0.6354 (13)	0.3152 (5)	0.081 (5)
H305	0.598433	0.601956	0.288433	0.097*
C314	0.4382 (4)	0.5025 (12)	0.4015 (6)	0.084 (5)
H314	0.427201	0.472512	0.374411	0.101*
I301	0.73808 (4)	0.73417 (6)	0.30419 (5)	0.0957 (5)	0.9806 (17)
N305	0.5633 (3)	1.0121 (7)	0.5571 (3)	0.055 (3)
N311	0.1875 (3)	1.0123 (6)	0.2812 (4)	0.051 (2)
C330	0.1615 (4)	0.9573 (8)	0.2579 (6)	0.073 (5)
H330	0.138435	0.981713	0.240868	0.088*
C311	0.5907 (4)	0.9925 (10)	0.5350 (5)	0.074 (4)
H311	0.612531	1.030389	0.538136	0.089*
C7A	0.2799 (5)	1.0280 (9)	0.4805 (6)	0.068 (6)	0.5698
C12A	0.2992 (5)	1.0860 (12)	0.4574 (5)	0.076 (7)	0.5698
C11A	0.3080 (5)	1.1726 (11)	0.4732 (6)	0.087 (8)	0.5698
H11A	0.321293	1.212211	0.457347	0.105*	0.5698
C10A	0.2975 (5)	1.2011 (9)	0.5122 (6)	0.083 (7)	0.5698
H10A	0.303465	1.260293	0.522956	0.100*	0.5698
C9A	0.2781 (5)	1.1431 (12)	0.5353 (5)	0.077 (7)	0.5698
H9A	0.270826	1.162671	0.561950	0.092*	0.5698
C8A	0.2693 (5)	1.0566 (11)	0.5195 (5)	0.073 (7)	0.5698
C5A	0.2329 (6)	0.9271 (13)	0.4325 (6)	0.091 (8)	0.5698
C6A	0.2210 (5)	0.8421 (16)	0.4169 (6)	0.096 (8)	0.5698
H6A	0.196989	0.834586	0.396704	0.115*	0.5698
C1A	0.2440 (8)	0.7680 (12)	0.4308 (8)	0.111 (10)	0.5698
H1A	0.235857	0.709814	0.420129	0.134*	0.5698
C2A	0.2791 (7)	0.7789 (13)	0.4603 (8)	0.127 (11)	0.5698
H2A	0.294905	0.728260	0.469819	0.152*	0.5698
C3A	0.2911 (5)	0.8640 (17)	0.4759 (6)	0.108 (9)	0.5698
H3A	0.315087	0.871477	0.496083	0.129*	0.5698
C4A	0.2680 (6)	0.9381 (12)	0.4620 (7)	0.083 (7)	0.5698
C15A	0.3068 (9)	1.062 (2)	0.4122 (8)	0.090 (9)	0.5698
H15A	0.302320	0.997488	0.406896	0.135*	0.5698
H15B	0.333454	1.076115	0.411409	0.135*	0.5698
H15C	0.289535	1.096082	0.389012	0.135*	0.5698
I405	0.1158 (7)	0.2682 (9)	0.0643 (5)	0.110 (4)	0.33 (2)
Zn43	0.0792 (7)	0.3779 (13)	0.1004 (7)	0.076 (6)	0.33 (2)
I406	0.0219 (5)	0.3460 (10)	0.1347 (4)	0.132 (5)	0.33 (2)
C7B	0.3985 (8)	1.0432 (16)	0.1766 (8)	0.087 (7)	0.3868
C12B	0.3684 (6)	0.9837 (17)	0.1757 (7)	0.070 (7)	0.3868
C11B	0.3730 (6)	0.9109 (14)	0.2048 (8)	0.062 (7)	0.3868
H11B	0.352367	0.870138	0.204245	0.075*	0.3868
C10B	0.4077 (8)	0.8976 (14)	0.2347 (8)	0.076 (8)	0.3868
H10B	0.410820	0.847850	0.254547	0.091*	0.3868
C9B	0.4378 (6)	0.9572 (19)	0.2355 (9)	0.088 (8)	0.3868
H9B	0.461533	0.948135	0.255932	0.106*	0.3868
C8B	0.4332 (7)	1.0300 (18)	0.2065 (10)	0.092 (8)	0.3868
O1A	0.1722 (7)	0.980 (2)	0.3944 (10)	0.155 (12)	0.5698
H1AA	0.169363	0.987313	0.366611	0.232*	0.5698
C14A	0.2094 (7)	1.0118 (18)	0.4164 (10)	0.110 (10)	0.5698
H14A	0.207423	1.050734	0.442051	0.133*	0.5698
H14B	0.221466	1.046427	0.395376	0.133*	0.5698
C15B	0.3314 (8)	0.995 (3)	0.1406 (10)	0.086 (11)	0.3868
H15D	0.320453	1.054257	0.143662	0.129*	0.3868
H15E	0.312960	0.948505	0.144931	0.129*	0.3868
H15F	0.336892	0.988784	0.110673	0.129*	0.3868
C4B	0.3916 (11)	1.124 (2)	0.1493 (11)	0.113 (8)	0.3868
C5B	0.3988 (11)	1.123 (2)	0.1063 (11)	0.130 (10)	0.3868
C6B	0.3931 (12)	1.200 (3)	0.0800 (10)	0.140 (11)	0.3868
H6B	0.398053	1.198679	0.050666	0.168*	0.3868
C1B	0.3803 (13)	1.278 (2)	0.0967 (13)	0.137 (11)	0.3868
H1B	0.376515	1.330686	0.078769	0.164*	0.3868
C2B	0.3732 (12)	1.280 (2)	0.1397 (13)	0.131 (11)	0.3868
H2B	0.364422	1.333168	0.151093	0.157*	0.3868
C3B	0.3788 (11)	1.203 (2)	0.1660 (10)	0.108 (10)	0.3868
H3B	0.373866	1.203643	0.195315	0.130*	0.3868
O1B	0.4483 (12)	1.032 (3)	0.0917 (17)	0.168 (15)	0.3868
H1BA	0.455745	0.978436	0.089861	0.251*	0.3868
C14B	0.4076 (12)	1.033 (3)	0.0864 (17)	0.142 (12)	0.3868
H14C	0.398813	0.982360	0.102663	0.170*	0.3868
H14D	0.394888	1.029101	0.054419	0.170*	0.3868
I402	0.6609 (18)	0.705 (4)	0.219 (2)	0.080*	0.0194 (17)
Zn41	0.699 (4)	0.654 (9)	0.300 (4)	0.080*	0.0194 (17)
I401	0.7706 (18)	0.725 (4)	0.336 (2)	0.080*	0.0194 (17)
I404	0.3555 (2)	0.3872 (4)	0.5001 (2)	0.094 (2)	0.37
Zn42	0.3778 (7)	0.3971 (14)	0.4250 (5)	0.042 (3)	0.37
I403	0.3952 (3)	0.2651 (6)	0.3830 (2)	0.0760 (17)	0.37
I504	0.3422 (13)	0.436 (3)	0.5190 (15)	0.080*	0.03
I503	0.3754 (12)	0.264 (3)	0.4252 (14)	0.080*	0.03
C13B	0.4678 (11)	1.094 (3)	0.2103 (18)	0.105 (13)	0.3868
H13D	0.477518	1.091929	0.182584	0.158*	0.3868
H13E	0.488153	1.075870	0.235512	0.158*	0.3868
H13F	0.459749	1.155626	0.215183	0.158*	0.3868
C13A	0.2494 (8)	0.999 (2)	0.5489 (11)	0.098 (11)	0.5698
H13A	0.221672	0.999389	0.536840	0.147*	0.5698
H13B	0.254700	1.023158	0.579381	0.147*	0.5698
H13C	0.258999	0.937316	0.549364	0.147*	0.5698
C4C	0.5000 (8)	0.4835 (16)	0.2746 (10)	0.110 (9)	0.3716
C5C	0.5276 (8)	0.4760 (16)	0.2487 (10)	0.097 (8)	0.3716
C6C	0.5373 (7)	0.550 (2)	0.2260 (9)	0.089 (9)	0.3716
H6C	0.556119	0.545318	0.208293	0.107*	0.3716
C1C	0.5195 (10)	0.6324 (17)	0.2293 (10)	0.086 (10)	0.3716
H1C	0.526155	0.683308	0.213810	0.104*	0.3716
C2C	0.4920 (11)	0.6399 (16)	0.2552 (12)	0.094 (11)	0.3716
H2C	0.479804	0.695957	0.257458	0.113*	0.3716
C3C	0.4822 (9)	0.5655 (19)	0.2779 (11)	0.105 (10)	0.3716
H3C	0.463419	0.570615	0.295590	0.125*	0.3716
O1C	0.5697 (11)	0.399 (3)	0.2166 (15)	0.129 (12)	0.3716
H1CA	0.576541	0.350512	0.206661	0.194*	0.3716
C15C	0.4390 (17)	0.378 (6)	0.2449 (19)	0.15 (2)	0.3716
H15G	0.426490	0.433801	0.251382	0.231*	0.3716
H15H	0.419422	0.333462	0.232833	0.231*	0.3716
H15I	0.454802	0.390331	0.222986	0.231*	0.3716
C7C	0.4938 (10)	0.403 (2)	0.3048 (10)	0.141 (10)	0.3716
C8C	0.5187 (10)	0.386 (2)	0.3456 (10)	0.147 (12)	0.3716
C9C	0.5143 (13)	0.310 (3)	0.3700 (12)	0.157 (13)	0.3716
H9C	0.531269	0.298770	0.397835	0.189*	0.3716
C10C	0.4850 (14)	0.249 (2)	0.3536 (16)	0.162 (13)	0.3716
H10C	0.481990	0.197045	0.370288	0.195*	0.3716
C11C	0.4602 (12)	0.266 (2)	0.3129 (17)	0.166 (13)	0.3716
H11C	0.440148	0.224213	0.301678	0.199*	0.3716
C12C	0.4646 (10)	0.342 (2)	0.2885 (13)	0.154 (12)	0.3716
C13C	0.5526 (15)	0.441 (4)	0.3640 (19)	0.18 (2)	0.3716
H13G	0.571201	0.436025	0.344655	0.272*	0.3716
H13H	0.564345	0.419374	0.394100	0.272*	0.3716
H13I	0.544990	0.503795	0.365709	0.272*	0.3716
C14C	0.5429 (15)	0.381 (2)	0.2437 (19)	0.105 (11)	0.3716
H14E	0.555498	0.355617	0.273024	0.125*	0.3716
H14F	0.522363	0.340214	0.228707	0.125*	0.3716
Zn52	0.369 (3)	0.412 (7)	0.455 (3)	0.080*	0.03

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
I305	0.0632 (16)	0.0361 (10)	0.0714 (18)	−0.0008 (8)	−0.0029 (15)	−0.0051 (10)
I302	0.1508 (12)	0.0495 (5)	0.0665 (6)	0.0371 (6)	0.0423 (7)	0.0215 (5)
I303	0.0603 (12)	0.0398 (9)	0.074 (2)	0.0147 (8)	−0.0039 (15)	0.0091 (15)
I306	0.0552 (14)	0.0634 (15)	0.0574 (15)	−0.0249 (9)	0.0006 (12)	−0.0027 (11)
I304	0.0642 (12)	0.0729 (19)	0.0563 (15)	−0.0016 (14)	0.0064 (10)	0.0278 (12)
Zn33	0.0426 (19)	0.042 (3)	0.047 (3)	−0.0066 (14)	−0.005 (2)	0.005 (2)
Zn32	0.038 (2)	0.031 (3)	0.041 (5)	0.001 (2)	−0.002 (3)	0.007 (3)
Zn31	0.0774 (12)	0.0227 (7)	0.0832 (13)	0.0070 (7)	0.0402 (11)	0.0034 (8)
N310	0.035 (4)	0.019 (4)	0.069 (6)	−0.002 (3)	−0.002 (4)	0.004 (4)
N308	0.036 (4)	0.022 (4)	0.055 (5)	−0.006 (3)	−0.004 (4)	0.003 (4)
N312	0.050 (5)	0.030 (5)	0.051 (5)	−0.005 (4)	−0.011 (4)	0.005 (4)
N307	0.035 (5)	0.036 (5)	0.060 (6)	−0.007 (4)	−0.007 (4)	0.014 (4)
N309	0.035 (4)	0.024 (4)	0.057 (5)	−0.003 (3)	−0.001 (4)	−0.001 (4)
N304	0.039 (5)	0.040 (5)	0.038 (5)	0.003 (4)	0.000 (4)	−0.005 (4)
N303	0.045 (5)	0.040 (5)	0.032 (4)	0.000 (4)	−0.001 (4)	−0.001 (4)
N302	0.040 (5)	0.038 (5)	0.051 (5)	0.003 (4)	−0.001 (4)	−0.008 (4)
N306	0.044 (5)	0.047 (6)	0.063 (6)	0.001 (4)	0.000 (5)	−0.003 (5)
N301	0.062 (6)	0.037 (5)	0.057 (6)	0.001 (4)	0.009 (5)	0.003 (4)
C335	0.063 (8)	0.024 (6)	0.120 (13)	0.012 (5)	−0.047 (8)	−0.012 (7)
C333	0.048 (6)	0.029 (5)	0.050 (6)	0.003 (4)	−0.005 (5)	0.008 (5)
C329	0.044 (6)	0.029 (6)	0.084 (9)	0.001 (5)	0.005 (6)	−0.002 (6)
C322	0.039 (6)	0.030 (5)	0.072 (8)	0.001 (4)	−0.006 (5)	0.007 (5)
C336	0.055 (8)	0.039 (7)	0.111 (12)	−0.002 (6)	−0.045 (8)	−0.012 (7)
C321	0.028 (5)	0.025 (5)	0.054 (6)	−0.001 (4)	0.003 (4)	0.008 (4)
C326	0.037 (5)	0.019 (5)	0.062 (7)	0.001 (4)	−0.004 (5)	0.005 (4)
C307	0.040 (6)	0.039 (6)	0.037 (5)	0.003 (4)	−0.008 (4)	−0.006 (4)
C308	0.037 (5)	0.042 (6)	0.038 (5)	0.001 (4)	−0.005 (4)	0.002 (5)
C316	0.046 (6)	0.043 (6)	0.047 (6)	0.006 (5)	0.000 (5)	0.000 (5)
C325	0.039 (5)	0.024 (5)	0.056 (6)	−0.004 (4)	−0.001 (5)	0.001 (4)
C334	0.035 (5)	0.025 (5)	0.052 (6)	−0.006 (4)	−0.006 (5)	0.004 (4)
C312	0.052 (7)	0.039 (6)	0.042 (6)	0.005 (5)	−0.007 (5)	−0.006 (5)
C303	0.041 (6)	0.048 (6)	0.045 (6)	0.005 (5)	0.003 (5)	−0.001 (5)
C306	0.036 (5)	0.035 (5)	0.042 (6)	−0.001 (4)	−0.002 (4)	0.001 (4)
C309	0.044 (6)	0.034 (5)	0.039 (5)	0.006 (4)	0.000 (4)	−0.003 (4)
C323	0.047 (6)	0.022 (5)	0.083 (9)	0.000 (5)	−0.008 (6)	0.006 (5)
C324	0.032 (5)	0.033 (5)	0.049 (6)	0.000 (4)	0.002 (4)	0.009 (5)
C319	0.049 (6)	0.037 (6)	0.062 (7)	−0.006 (5)	−0.013 (6)	0.015 (5)
C310	0.059 (8)	0.061 (9)	0.103 (12)	−0.017 (7)	0.022 (8)	−0.039 (8)
C327	0.037 (5)	0.018 (5)	0.068 (7)	−0.002 (4)	0.007 (5)	0.004 (4)
C313	0.051 (7)	0.045 (6)	0.050 (7)	0.000 (5)	−0.005 (5)	−0.001 (5)
C320	0.052 (7)	0.039 (6)	0.052 (7)	−0.002 (5)	−0.002 (5)	0.000 (5)
C318	0.054 (7)	0.047 (7)	0.060 (7)	0.002 (6)	0.011 (6)	0.011 (6)
C301	0.047 (6)	0.040 (6)	0.070 (8)	−0.012 (5)	0.015 (6)	0.002 (6)
C332	0.052 (7)	0.032 (5)	0.052 (6)	0.000 (5)	−0.002 (5)	0.003 (5)
C317	0.051 (7)	0.056 (7)	0.048 (7)	0.000 (6)	0.002 (5)	0.002 (6)
C328	0.056 (7)	0.027 (5)	0.062 (7)	0.003 (5)	0.006 (6)	−0.004 (5)
C304	0.060 (8)	0.099 (12)	0.058 (8)	−0.017 (8)	−0.001 (7)	−0.032 (8)
C315	0.085 (10)	0.089 (11)	0.051 (8)	−0.050 (9)	0.018 (7)	−0.024 (7)
C331	0.043 (6)	0.029 (6)	0.091 (10)	−0.002 (5)	−0.013 (6)	0.006 (6)
C302	0.057 (7)	0.053 (7)	0.049 (7)	−0.005 (6)	0.009 (5)	0.002 (6)
C305	0.051 (8)	0.130 (15)	0.065 (9)	−0.022 (9)	0.019 (7)	−0.028 (9)
C314	0.072 (10)	0.102 (13)	0.083 (11)	−0.047 (9)	0.028 (8)	−0.028 (10)
I301	0.1008 (9)	0.0354 (5)	0.1772 (13)	−0.0257 (5)	0.0893 (9)	−0.0320 (6)
N305	0.061 (6)	0.048 (6)	0.051 (6)	0.002 (5)	−0.001 (5)	−0.013 (5)
N311	0.045 (5)	0.036 (5)	0.073 (7)	0.002 (4)	0.012 (5)	0.009 (5)
C330	0.046 (7)	0.030 (6)	0.134 (14)	0.004 (5)	−0.002 (8)	0.004 (7)
C311	0.065 (9)	0.063 (9)	0.092 (11)	−0.025 (7)	0.011 (8)	−0.026 (8)
C7A	0.057 (12)	0.070 (13)	0.081 (14)	0.002 (11)	0.025 (11)	0.025 (12)
C12A	0.045 (11)	0.080 (15)	0.099 (17)	0.017 (11)	0.007 (12)	0.023 (14)
C11A	0.058 (14)	0.083 (17)	0.12 (2)	0.006 (13)	0.005 (14)	0.007 (16)
C10A	0.069 (15)	0.078 (16)	0.096 (18)	−0.003 (13)	0.003 (14)	0.017 (15)
C9A	0.073 (15)	0.073 (15)	0.081 (16)	−0.004 (13)	0.009 (13)	−0.004 (13)
C8A	0.064 (13)	0.072 (15)	0.077 (15)	0.011 (12)	0.005 (12)	0.022 (13)
C5A	0.111 (18)	0.097 (17)	0.077 (15)	0.027 (15)	0.052 (14)	−0.003 (14)
C6A	0.13 (2)	0.097 (19)	0.081 (17)	0.003 (17)	0.061 (16)	0.011 (15)
C1A	0.15 (2)	0.10 (2)	0.11 (2)	0.00 (2)	0.077 (19)	0.009 (18)
C2A	0.15 (2)	0.13 (2)	0.12 (2)	0.03 (2)	0.08 (2)	−0.01 (2)
C3A	0.12 (2)	0.12 (2)	0.11 (2)	0.031 (19)	0.068 (17)	0.009 (18)
C4A	0.091 (16)	0.095 (16)	0.070 (14)	0.024 (14)	0.034 (13)	0.013 (13)
C15A	0.078 (18)	0.10 (2)	0.10 (2)	−0.023 (17)	0.037 (16)	0.002 (18)
I405	0.151 (9)	0.051 (3)	0.092 (5)	0.008 (5)	−0.059 (5)	−0.004 (3)
Zn43	0.111 (12)	0.024 (5)	0.062 (9)	−0.010 (7)	−0.055 (7)	0.011 (5)
I406	0.141 (7)	0.071 (4)	0.137 (8)	−0.034 (4)	−0.076 (6)	0.031 (4)
C7B	0.104 (15)	0.082 (14)	0.076 (14)	−0.008 (13)	0.024 (13)	0.013 (13)
C12B	0.084 (15)	0.064 (14)	0.069 (14)	−0.010 (13)	0.033 (12)	−0.022 (12)
C11B	0.089 (16)	0.044 (12)	0.062 (14)	−0.018 (12)	0.033 (12)	−0.034 (11)
C10B	0.103 (17)	0.054 (14)	0.070 (15)	−0.010 (14)	0.016 (14)	0.002 (13)
C9B	0.107 (18)	0.078 (16)	0.074 (16)	−0.004 (15)	0.007 (15)	0.020 (14)
C8B	0.105 (17)	0.088 (16)	0.080 (15)	−0.009 (15)	0.010 (14)	0.032 (14)
O1A	0.11 (2)	0.21 (3)	0.14 (2)	0.01 (2)	0.004 (18)	−0.04 (2)
C14A	0.10 (2)	0.16 (3)	0.080 (18)	0.05 (2)	0.044 (16)	−0.004 (19)
C15B	0.09 (2)	0.10 (2)	0.08 (2)	−0.03 (2)	0.048 (19)	−0.05 (2)
C4B	0.125 (17)	0.110 (17)	0.107 (17)	0.015 (15)	0.030 (15)	0.013 (15)
C5B	0.137 (19)	0.14 (2)	0.126 (19)	0.031 (18)	0.052 (17)	0.014 (17)
C6B	0.15 (2)	0.15 (2)	0.13 (2)	0.04 (2)	0.055 (19)	0.020 (19)
C1B	0.15 (2)	0.14 (2)	0.13 (2)	0.05 (2)	0.06 (2)	0.02 (2)
C2B	0.15 (2)	0.12 (2)	0.13 (2)	0.051 (19)	0.048 (19)	0.023 (19)
C3B	0.122 (19)	0.100 (19)	0.11 (2)	0.041 (17)	0.052 (17)	0.016 (17)
O1B	0.14 (3)	0.20 (3)	0.18 (3)	0.06 (3)	0.06 (3)	−0.03 (3)
C14B	0.14 (2)	0.16 (2)	0.13 (2)	0.04 (2)	0.05 (2)	0.00 (2)
I404	0.086 (4)	0.113 (5)	0.086 (4)	0.026 (4)	0.025 (3)	0.056 (3)
Zn42	0.041 (3)	0.036 (5)	0.044 (7)	0.007 (3)	0.002 (5)	−0.001 (4)
I403	0.089 (3)	0.0447 (19)	0.085 (4)	0.0192 (18)	−0.002 (3)	−0.003 (3)
C13B	0.09 (3)	0.12 (3)	0.10 (3)	0.00 (2)	0.02 (2)	0.03 (3)
C13A	0.052 (15)	0.13 (3)	0.10 (2)	−0.013 (16)	−0.009 (15)	0.04 (2)
C4C	0.110 (18)	0.136 (18)	0.090 (16)	0.024 (15)	0.034 (14)	−0.013 (15)
C5C	0.088 (18)	0.123 (18)	0.079 (16)	0.013 (15)	0.017 (14)	−0.007 (15)
C6C	0.073 (19)	0.12 (2)	0.058 (15)	0.010 (16)	−0.016 (14)	0.007 (16)
C1C	0.07 (2)	0.120 (19)	0.050 (17)	0.021 (16)	−0.028 (14)	0.005 (16)
C2C	0.08 (2)	0.132 (19)	0.057 (18)	0.032 (18)	−0.010 (16)	−0.005 (17)
C3C	0.10 (2)	0.14 (2)	0.072 (17)	0.032 (17)	0.009 (16)	−0.009 (17)
O1C	0.11 (2)	0.14 (3)	0.14 (3)	0.00 (2)	0.04 (2)	0.01 (2)
C15C	0.11 (3)	0.18 (4)	0.20 (4)	0.00 (3)	0.08 (3)	0.02 (4)
C7C	0.13 (2)	0.16 (2)	0.14 (2)	0.031 (18)	0.060 (17)	−0.005 (18)
C8C	0.14 (2)	0.17 (3)	0.15 (2)	0.04 (2)	0.07 (2)	0.01 (2)
C9C	0.15 (3)	0.17 (3)	0.17 (3)	0.04 (2)	0.08 (2)	0.02 (2)
C10C	0.15 (3)	0.18 (3)	0.17 (3)	0.04 (2)	0.07 (2)	0.03 (2)
C11C	0.15 (2)	0.19 (3)	0.18 (3)	0.03 (2)	0.07 (2)	0.02 (2)
C12C	0.13 (2)	0.18 (3)	0.17 (2)	0.03 (2)	0.07 (2)	0.01 (2)
C13C	0.19 (4)	0.18 (4)	0.18 (4)	0.03 (4)	0.05 (4)	−0.01 (4)
C14C	0.09 (2)	0.13 (2)	0.10 (2)	0.01 (2)	0.030 (18)	−0.02 (2)

Geometric parameters (Å, º)

I305—Zn33	2.548 (10)	C11A—H11A	0.9500
I302—Zn31	2.550 (3)	C11A—C10A	1.3900
I303—Zn32	2.556 (10)	C10A—H10A	0.9500
I306—Zn33	2.520 (8)	C10A—C9A	1.3900
I304—Zn32	2.498 (11)	C9A—H9A	0.9500
Zn33—N312	2.096 (13)	C9A—C8A	1.3900
Zn33—N305^i	2.076 (14)	C8A—C13A	1.52 (3)
Zn32—N307	2.074 (16)	C5A—C6A	1.3900
Zn32—N306	2.033 (16)	C5A—C4A	1.3900
Zn31—N301	2.067 (11)	C5A—C14A	1.538 (18)
Zn31—I301	2.542 (2)	C6A—H6A	0.9500
Zn31—N311^ii	2.082 (9)	C6A—C1A	1.3900
N310—C326	1.343 (12)	C1A—H1A	0.9500
N310—C325	1.332 (13)	C1A—C2A	1.3900
N308—C326	1.344 (13)	C2A—H2A	0.9500
N308—C324	1.308 (13)	C2A—C3A	1.3900
N312—C336	1.322 (16)	C3A—H3A	0.9500
N312—C332	1.331 (14)	C3A—C4A	1.3900
N312—Zn43	2.01 (2)	C15A—H15A	0.9800
N307—C323	1.362 (15)	C15A—H15B	0.9800
N307—C319	1.326 (15)	C15A—H15C	0.9800
N307—Zn42	2.03 (3)	I405—Zn43	2.49 (2)
N307—Zn52	2.30 (10)	Zn43—I406	2.53 (2)
N309—C325	1.329 (13)	C7B—C12B	1.3900
N309—C324	1.351 (13)	C7B—C8B	1.3900
N304—C307	1.326 (14)	C7B—C4B	1.46 (3)
N304—C308	1.338 (13)	C12B—C11B	1.3900
N303—C307	1.340 (14)	C12B—C15B	1.526 (19)
N303—C306	1.344 (13)	C11B—H11B	0.9500
N302—C308	1.338 (14)	C11B—C10B	1.3900
N302—C306	1.314 (13)	C10B—H10B	0.9500
N306—C318	1.316 (16)	C10B—C9B	1.3900
N306—C314	1.315 (18)	C9B—H9B	0.9500
N306—Zn42	2.12 (2)	C9B—C8B	1.3900
N306—Zn52	2.43 (10)	C8B—C13B	1.548 (19)
N301—C301	1.329 (16)	O1A—H1AA	0.8400
N301—C305	1.337 (17)	O1A—C14A	1.437 (19)
N301—Zn41	2.31 (13)	C14A—H14A	0.9900
C335—H335	0.9500	C14A—H14B	0.9900
C335—C336	1.387 (16)	C15B—H15D	0.9800
C335—C334	1.386 (15)	C15B—H15E	0.9800
C333—H333	0.9500	C15B—H15F	0.9800
C333—C334	1.379 (15)	C4B—C5B	1.3900
C333—C332	1.400 (15)	C4B—C3B	1.3900
C329—H329	0.9500	C5B—C6B	1.3900
C329—C328	1.393 (15)	C5B—C14B	1.529 (17)
C329—N311	1.316 (15)	C6B—H6B	0.9500
C322—H322	0.9500	C6B—C1B	1.3900
C322—C321	1.373 (15)	C1B—H1B	0.9500
C322—C323	1.355 (15)	C1B—C2B	1.3900
C336—H336	0.9500	C2B—H2B	0.9500
C321—C324	1.500 (13)	C2B—C3B	1.3900
C321—C320	1.389 (15)	C3B—H3B	0.9500
C326—C334	1.466 (14)	O1B—H1BA	0.8400
C307—C309	1.502 (14)	O1B—C14B	1.43 (2)
C308—C316	1.486 (16)	C14B—H14C	0.9900
C316—C317	1.347 (17)	C14B—H14D	0.9900
C316—C315	1.360 (17)	I402—Zn41	2.68 (15)
C325—C327	1.473 (13)	Zn41—I401	2.76 (15)
C312—H312	0.9500	I404—Zn42	2.590 (19)
C312—C313	1.396 (16)	Zn42—I403	2.496 (17)
C312—N305	1.313 (15)	I504—Zn52	2.39 (11)
C303—C306	1.481 (15)	I503—Zn52	2.41 (11)
C303—C304	1.388 (17)	C13B—H13D	0.9800
C303—C302	1.378 (16)	C13B—H13E	0.9800
C309—C310	1.345 (17)	C13B—H13F	0.9800
C309—C313	1.379 (16)	C13A—H13A	0.9800
C323—H323	0.9500	C13A—H13B	0.9800
C319—H319	0.9500	C13A—H13C	0.9800
C319—C320	1.380 (15)	C4C—C5C	1.3900
C310—H310	0.9500	C4C—C3C	1.3900
C310—C311	1.406 (19)	C4C—C7C	1.564 (19)
C327—C328	1.369 (15)	C5C—C6C	1.3900
C327—C331	1.380 (15)	C5C—C14C	1.53 (2)
C313—H313	0.9500	C6C—H6C	0.9500
C320—H320	0.9500	C6C—C1C	1.3900
C318—H318	0.9500	C1C—H1C	0.9500
C318—C317	1.376 (17)	C1C—C2C	1.3900
C301—H301	0.9500	C2C—H2C	0.9500
C301—C302	1.397 (17)	C2C—C3C	1.3900
C332—H332	0.9500	C3C—H3C	0.9500
C317—H317	0.9500	O1C—H1CA	0.8400
C328—H328	0.9500	O1C—C14C	1.42 (2)
C304—H304	0.9500	C15C—H15G	0.9800
C304—C305	1.38 (2)	C15C—H15H	0.9800
C315—H315	0.9500	C15C—H15I	0.9800
C315—C314	1.395 (18)	C15C—C12C	1.54 (2)
C331—H331	0.9500	C7C—C8C	1.3900
C331—C330	1.381 (16)	C7C—C12C	1.3900
C302—H302	0.9500	C8C—C9C	1.3900
C305—H305	0.9500	C8C—C13C	1.47 (3)
C314—H314	0.9500	C9C—H9C	0.9500
N305—C311	1.331 (18)	C9C—C10C	1.3900
N305—Zn43^iii	2.11 (2)	C10C—H10C	0.9500
N311—C330	1.328 (16)	C10C—C11C	1.3900
N311—Zn41^iv	2.20 (13)	C11C—H11C	0.9500
C330—H330	0.9500	C11C—C12C	1.3900
C311—H311	0.9500	C13C—H13G	0.9800
C7A—C12A	1.3900	C13C—H13H	0.9800
C7A—C8A	1.3900	C13C—H13I	0.9800
C7A—C4A	1.48 (2)	C14C—H14E	0.9900
C12A—C11A	1.3900	C14C—H14F	0.9900
C12A—C15A	1.504 (17)
I306—Zn33—I305	127.1 (4)	C9A—C10A—H10A	120.0
N312—Zn33—I305	108.8 (4)	C10A—C9A—H9A	120.0
N312—Zn33—I306	106.0 (5)	C8A—C9A—C10A	120.0
N305^i—Zn33—I305	104.9 (5)	C8A—C9A—H9A	120.0
N305^i—Zn33—I306	110.7 (5)	C7A—C8A—C13A	125.3 (19)
N305^i—Zn33—N312	94.5 (6)	C9A—C8A—C7A	120.0
I304—Zn32—I303	124.2 (5)	C9A—C8A—C13A	114.7 (19)
N307—Zn32—I303	104.8 (5)	C6A—C5A—C4A	120.0
N307—Zn32—I304	109.3 (6)	C6A—C5A—C14A	122.0 (18)
N306—Zn32—I303	106.1 (6)	C4A—C5A—C14A	117.9 (18)
N306—Zn32—I304	108.0 (5)	C5A—C6A—H6A	120.0
N306—Zn32—N307	102.5 (6)	C1A—C6A—C5A	120.0
N301—Zn31—I302	105.2 (3)	C1A—C6A—H6A	120.0
N301—Zn31—I301	107.1 (3)	C6A—C1A—H1A	120.0
N301—Zn31—N311^ii	103.9 (4)	C6A—C1A—C2A	120.0
I301—Zn31—I302	124.83 (8)	C2A—C1A—H1A	120.0
N311^ii—Zn31—I302	105.5 (3)	C1A—C2A—H2A	120.0
N311^ii—Zn31—I301	108.5 (3)	C1A—C2A—C3A	120.0
C325—N310—C326	115.7 (9)	C3A—C2A—H2A	120.0
C324—N308—C326	115.4 (9)	C2A—C3A—H3A	120.0
C336—N312—Zn33	116.2 (8)	C4A—C3A—C2A	120.0
C336—N312—C332	118.5 (10)	C4A—C3A—H3A	120.0
C336—N312—Zn43	121.5 (10)	C5A—C4A—C7A	120.0 (16)
C332—N312—Zn33	125.1 (8)	C3A—C4A—C7A	119.9 (16)
C332—N312—Zn43	120.0 (10)	C3A—C4A—C5A	120.0
C323—N307—Zn32	124.7 (8)	C12A—C15A—H15A	109.5
C323—N307—Zn42	115.2 (8)	C12A—C15A—H15B	109.5
C323—N307—Zn52	129 (3)	C12A—C15A—H15C	109.5
C319—N307—Zn32	117.9 (8)	H15A—C15A—H15B	109.5
C319—N307—C323	117.3 (9)	H15A—C15A—H15C	109.5
C319—N307—Zn42	127.5 (9)	H15B—C15A—H15C	109.5
C319—N307—Zn52	110 (3)	N312—Zn43—N305^i	96.1 (9)
C325—N309—C324	114.6 (9)	N312—Zn43—I405	111.7 (10)
C307—N304—C308	114.1 (9)	N312—Zn43—I406	102.3 (10)
C307—N303—C306	113.1 (9)	N305^i—Zn43—I405	109.2 (10)
C306—N302—C308	114.3 (9)	N305^i—Zn43—I406	105.9 (10)
C318—N306—Zn32	119.7 (9)	I405—Zn43—I406	127.2 (9)
C318—N306—Zn42	130.2 (10)	C12B—C7B—C8B	120.0
C318—N306—Zn52	105 (3)	C12B—C7B—C4B	119 (2)
C314—N306—Zn32	122.2 (9)	C8B—C7B—C4B	121 (2)
C314—N306—C318	118.1 (12)	C7B—C12B—C11B	120.0
C314—N306—Zn42	111.7 (10)	C7B—C12B—C15B	120 (2)
C314—N306—Zn52	137 (3)	C11B—C12B—C15B	120 (2)
C301—N301—Zn31	123.1 (8)	C12B—C11B—H11B	120.0
C301—N301—C305	119.0 (12)	C12B—C11B—C10B	120.0
C301—N301—Zn41	101 (3)	C10B—C11B—H11B	120.0
C305—N301—Zn31	117.7 (9)	C11B—C10B—H10B	120.0
C305—N301—Zn41	139 (3)	C9B—C10B—C11B	120.0
C336—C335—H335	120.3	C9B—C10B—H10B	120.0
C334—C335—H335	120.3	C10B—C9B—H9B	120.0
C334—C335—C336	119.4 (11)	C10B—C9B—C8B	120.0
C334—C333—H333	120.7	C8B—C9B—H9B	120.0
C334—C333—C332	118.5 (10)	C7B—C8B—C13B	123 (3)
C332—C333—H333	120.7	C9B—C8B—C7B	120.0
C328—C329—H329	117.8	C9B—C8B—C13B	117 (3)
N311—C329—H329	117.8	C14A—O1A—H1AA	109.5
N311—C329—C328	124.4 (11)	C5A—C14A—H14A	110.6
C321—C322—H322	120.1	C5A—C14A—H14B	110.6
C323—C322—H322	120.1	O1A—C14A—C5A	105 (2)
C323—C322—C321	119.7 (11)	O1A—C14A—H14A	110.6
N312—C336—C335	122.4 (11)	O1A—C14A—H14B	110.6
N312—C336—H336	118.8	H14A—C14A—H14B	108.8
C335—C336—H336	118.8	C12B—C15B—H15D	109.5
C322—C321—C324	119.5 (10)	C12B—C15B—H15E	109.5
C322—C321—C320	118.6 (10)	C12B—C15B—H15F	109.5
C320—C321—C324	121.8 (9)	H15D—C15B—H15E	109.5
N310—C326—N308	123.8 (9)	H15D—C15B—H15F	109.5
N310—C326—C334	117.6 (9)	H15E—C15B—H15F	109.5
N308—C326—C334	118.7 (9)	C5B—C4B—C7B	119 (2)
N304—C307—N303	126.3 (10)	C5B—C4B—C3B	120.0
N304—C307—C309	117.3 (10)	C3B—C4B—C7B	121 (2)
N303—C307—C309	116.5 (10)	C4B—C5B—C14B	119 (2)
N304—C308—N302	125.5 (10)	C6B—C5B—C4B	120.0
N304—C308—C316	116.4 (10)	C6B—C5B—C14B	121 (2)
N302—C308—C316	118.1 (10)	C5B—C6B—H6B	120.0
C317—C316—C308	122.0 (11)	C5B—C6B—C1B	120.0
C317—C316—C315	118.1 (12)	C1B—C6B—H6B	120.0
C315—C316—C308	119.8 (11)	C6B—C1B—H1B	120.0
N310—C325—C327	116.3 (9)	C2B—C1B—C6B	120.0
N309—C325—N310	124.5 (9)	C2B—C1B—H1B	120.0
N309—C325—C327	119.2 (9)	C1B—C2B—H2B	120.0
C335—C334—C326	120.4 (10)	C1B—C2B—C3B	120.0
C333—C334—C335	118.2 (10)	C3B—C2B—H2B	120.0
C333—C334—C326	121.4 (9)	C4B—C3B—H3B	120.0
C313—C312—H312	119.1	C2B—C3B—C4B	120.0
N305—C312—H312	119.1	C2B—C3B—H3B	120.0
N305—C312—C313	121.7 (12)	C14B—O1B—H1BA	109.5
C304—C303—C306	120.3 (11)	C5B—C14B—H14C	110.7
C302—C303—C306	120.9 (10)	C5B—C14B—H14D	110.7
C302—C303—C304	118.8 (12)	O1B—C14B—C5B	105 (2)
N303—C306—C303	116.9 (9)	O1B—C14B—H14C	110.7
N302—C306—N303	126.5 (10)	O1B—C14B—H14D	110.7
N302—C306—C303	116.6 (10)	H14C—C14B—H14D	108.8
C310—C309—C307	120.5 (11)	N301—Zn41—I402	87 (5)
C310—C309—C313	119.7 (11)	N301—Zn41—I401	129 (5)
C313—C309—C307	119.7 (10)	N311^ii—Zn41—N301	93 (5)
N307—C323—H323	118.7	N311^ii—Zn41—I402	90 (5)
C322—C323—N307	122.5 (11)	N311^ii—Zn41—I401	125 (6)
C322—C323—H323	118.7	I402—Zn41—I401	121 (5)
N308—C324—N309	125.7 (9)	N307—Zn42—N306	101.0 (10)
N308—C324—C321	116.3 (9)	N307—Zn42—I404	100.0 (9)
N309—C324—C321	118.0 (9)	N307—Zn42—I403	113.8 (8)
N307—C319—H319	118.3	N306—Zn42—I404	104.6 (6)
N307—C319—C320	123.4 (11)	N306—Zn42—I403	110.1 (10)
C320—C319—H319	118.3	I403—Zn42—I404	124.5 (9)
C309—C310—H310	120.5	C8B—C13B—H13D	109.5
C309—C310—C311	118.9 (13)	C8B—C13B—H13E	109.5
C311—C310—H310	120.5	C8B—C13B—H13F	109.5
C328—C327—C325	121.6 (10)	H13D—C13B—H13E	109.5
C328—C327—C331	118.2 (10)	H13D—C13B—H13F	109.5
C331—C327—C325	120.2 (10)	H13E—C13B—H13F	109.5
C312—C313—H313	120.8	C8A—C13A—H13A	109.5
C309—C313—C312	118.5 (11)	C8A—C13A—H13B	109.5
C309—C313—H313	120.8	C8A—C13A—H13C	109.5
C321—C320—H320	120.9	H13A—C13A—H13B	109.5
C319—C320—C321	118.3 (11)	H13A—C13A—H13C	109.5
C319—C320—H320	120.9	H13B—C13A—H13C	109.5
N306—C318—H318	118.2	C5C—C4C—C3C	120.0
N306—C318—C317	123.7 (12)	C5C—C4C—C7C	118.6 (14)
C317—C318—H318	118.2	C3C—C4C—C7C	120.8 (14)
N301—C301—H301	118.7	C4C—C5C—C14C	116 (2)
N301—C301—C302	122.6 (11)	C6C—C5C—C4C	120.0
C302—C301—H301	118.7	C6C—C5C—C14C	124 (2)
N312—C332—C333	122.7 (10)	C5C—C6C—H6C	120.0
N312—C332—H332	118.7	C5C—C6C—C1C	120.0
C333—C332—H332	118.7	C1C—C6C—H6C	120.0
C316—C317—C318	118.8 (12)	C6C—C1C—H1C	120.0
C316—C317—H317	120.6	C6C—C1C—C2C	120.0
C318—C317—H317	120.6	C2C—C1C—H1C	120.0
C329—C328—H328	121.1	C1C—C2C—H2C	120.0
C327—C328—C329	117.8 (11)	C3C—C2C—C1C	120.0
C327—C328—H328	121.1	C3C—C2C—H2C	120.0
C303—C304—H304	120.3	C4C—C3C—H3C	120.0
C305—C304—C303	119.5 (13)	C2C—C3C—C4C	120.0
C305—C304—H304	120.3	C2C—C3C—H3C	120.0
C316—C315—H315	119.8	C14C—O1C—H1CA	109.5
C316—C315—C314	120.3 (13)	H15G—C15C—H15H	109.5
C314—C315—H315	119.8	H15G—C15C—H15I	109.5
C327—C331—H331	120.0	H15H—C15C—H15I	109.5
C327—C331—C330	120.1 (11)	C12C—C15C—H15G	109.5
C330—C331—H331	120.0	C12C—C15C—H15H	109.5
C303—C302—C301	118.2 (11)	C12C—C15C—H15I	109.5
C303—C302—H302	120.9	C8C—C7C—C4C	121.4 (15)
C301—C302—H302	120.9	C8C—C7C—C12C	120.0
N301—C305—C304	121.8 (14)	C12C—C7C—C4C	118.4 (15)
N301—C305—H305	119.1	C7C—C8C—C9C	120.0
C304—C305—H305	119.1	C7C—C8C—C13C	125 (2)
N306—C314—C315	120.9 (14)	C9C—C8C—C13C	115 (2)
N306—C314—H314	119.6	C8C—C9C—H9C	120.0
C315—C314—H314	119.6	C10C—C9C—C8C	120.0
Zn33^iii—N305—Zn43^iii	6.9 (8)	C10C—C9C—H9C	120.0
C312—N305—Zn33^iii	122.1 (9)	C9C—C10C—H10C	120.0
C312—N305—C311	119.9 (11)	C11C—C10C—C9C	120.0
C312—N305—Zn43^iii	129.0 (11)	C11C—C10C—H10C	120.0
C311—N305—Zn33^iii	118.0 (9)	C10C—C11C—H11C	120.0
C311—N305—Zn43^iii	111.1 (11)	C10C—C11C—C12C	120.0
Zn31^iv—N311—Zn41^iv	26 (4)	C12C—C11C—H11C	120.0
C329—N311—Zn31^iv	124.8 (8)	C7C—C12C—C15C	110 (4)
C329—N311—C330	117.6 (10)	C11C—C12C—C15C	129 (4)
C329—N311—Zn41^iv	99 (4)	C11C—C12C—C7C	120.0
C330—N311—Zn31^iv	117.6 (8)	C8C—C13C—H13G	109.5
C330—N311—Zn41^iv	143 (4)	C8C—C13C—H13H	109.5
C331—C330—H330	119.0	C8C—C13C—H13I	109.5
N311—C330—C331	122.0 (12)	H13G—C13C—H13H	109.5
N311—C330—H330	119.0	H13G—C13C—H13I	109.5
C310—C311—H311	119.5	H13H—C13C—H13I	109.5
N305—C311—C310	121.1 (13)	C5C—C14C—H14E	111.7
N305—C311—H311	119.5	C5C—C14C—H14F	111.7
C12A—C7A—C8A	120.0	O1C—C14C—C5C	101 (3)
C12A—C7A—C4A	120.0 (13)	O1C—C14C—H14E	111.7
C8A—C7A—C4A	119.9 (13)	O1C—C14C—H14F	111.7
C7A—C12A—C11A	120.0	H14E—C14C—H14F	109.4
C7A—C12A—C15A	121.5 (17)	N307—Zn52—N306	85 (3)
C11A—C12A—C15A	118.1 (17)	N307—Zn52—I504	115 (4)
C12A—C11A—H11A	120.0	N307—Zn52—I503	96 (4)
C10A—C11A—C12A	120.0	I504—Zn52—N306	126 (5)
C10A—C11A—H11A	120.0	I504—Zn52—I503	122 (4)
C11A—C10A—H10A	120.0	I503—Zn52—N306	102 (4)
C11A—C10A—C9A	120.0
Zn33—N312—C336—C335	−179.6 (14)	N311—C329—C328—C327	2 (2)
Zn33—N312—C332—C333	−175.6 (9)	C7A—C12A—C11A—C10A	0.0
Zn33^iii—N305—C311—C310	175.1 (13)	C12A—C7A—C8A—C9A	0.0
Zn32—N307—C323—C322	171.7 (11)	C12A—C7A—C8A—C13A	−177.5 (19)
Zn32—N307—C319—C320	−174.0 (11)	C12A—C7A—C4A—C5A	−87.6 (15)
Zn32—N306—C318—C317	−177.4 (10)	C12A—C7A—C4A—C3A	95.7 (14)
Zn32—N306—C314—C315	179.1 (14)	C12A—C11A—C10A—C9A	0.0
Zn31—N301—C301—C302	176.6 (9)	C11A—C10A—C9A—C8A	0.0
Zn31—N301—C305—C304	−178.6 (14)	C10A—C9A—C8A—C7A	0.0
Zn31^iv—N311—C330—C331	178.7 (13)	C10A—C9A—C8A—C13A	177.8 (17)
N310—C326—C334—C335	−9.7 (18)	C8A—C7A—C12A—C11A	0.0
N310—C326—C334—C333	172.9 (11)	C8A—C7A—C12A—C15A	−172 (2)
N310—C325—C327—C328	−172.0 (11)	C8A—C7A—C4A—C5A	88.0 (15)
N310—C325—C327—C331	6.8 (18)	C8A—C7A—C4A—C3A	−88.7 (15)
N308—C326—C334—C335	169.0 (13)	C5A—C6A—C1A—C2A	0.0
N308—C326—C334—C333	−8.4 (17)	C6A—C5A—C4A—C7A	−176.7 (17)
N307—C319—C320—C321	−1 (2)	C6A—C5A—C4A—C3A	0.0
N309—C325—C327—C328	8.0 (18)	C6A—C5A—C14A—O1A	14 (3)
N309—C325—C327—C331	−173.2 (12)	C6A—C1A—C2A—C3A	0.0
N304—C307—C309—C310	164.5 (12)	C1A—C2A—C3A—C4A	0.0
N304—C307—C309—C313	−13.5 (15)	C2A—C3A—C4A—C7A	176.7 (17)
N304—C308—C316—C317	−20.6 (16)	C2A—C3A—C4A—C5A	0.0
N304—C308—C316—C315	155.3 (13)	C4A—C7A—C12A—C11A	175.6 (17)
N303—C307—C309—C310	−17.4 (16)	C4A—C7A—C12A—C15A	3 (2)
N303—C307—C309—C313	164.6 (10)	C4A—C7A—C8A—C9A	−175.6 (17)
N302—C308—C316—C317	160.3 (11)	C4A—C7A—C8A—C13A	7 (2)
N302—C308—C316—C315	−23.8 (17)	C4A—C5A—C6A—C1A	0.0
N306—C318—C317—C316	−3.1 (19)	C4A—C5A—C14A—O1A	−168.6 (19)
N301—C301—C302—C303	1.5 (19)	C15A—C12A—C11A—C10A	172 (2)
C329—N311—C330—C331	−2 (2)	Zn43—N312—C336—C335	−174.9 (16)
C322—C321—C324—N308	3.0 (15)	Zn43—N312—C332—C333	179.3 (11)
C322—C321—C324—N309	−179.3 (11)	Zn43^iii—N305—C311—C310	174.4 (15)
C322—C321—C320—C319	2.1 (17)	C7B—C12B—C11B—C10B	0.0
C336—N312—C332—C333	0.9 (19)	C7B—C4B—C5B—C6B	−179 (4)
C336—C335—C334—C333	0 (2)	C7B—C4B—C5B—C14B	9 (4)
C336—C335—C334—C326	−177.9 (15)	C7B—C4B—C3B—C2B	179 (4)
C321—C322—C323—N307	5 (2)	C12B—C7B—C8B—C9B	0.0
C326—N310—C325—N309	−7.5 (17)	C12B—C7B—C8B—C13B	−179 (4)
C326—N310—C325—C327	172.5 (10)	C12B—C7B—C4B—C5B	−93 (3)
C326—N308—C324—N309	−0.4 (16)	C12B—C7B—C4B—C3B	89 (3)
C326—N308—C324—C321	177.1 (10)	C12B—C11B—C10B—C9B	0.0
C307—N304—C308—N302	3.3 (15)	C11B—C10B—C9B—C8B	0.0
C307—N304—C308—C316	−175.7 (9)	C10B—C9B—C8B—C7B	0.0
C307—N303—C306—N302	3.0 (15)	C10B—C9B—C8B—C13B	179 (3)
C307—N303—C306—C303	−178.1 (9)	C8B—C7B—C12B—C11B	0.0
C307—C309—C310—C311	178.8 (13)	C8B—C7B—C12B—C15B	−176 (3)
C307—C309—C313—C312	179.4 (10)	C8B—C7B—C4B—C5B	94 (3)
C308—N304—C307—N303	−4.6 (15)	C8B—C7B—C4B—C3B	−85 (3)
C308—N304—C307—C309	173.2 (9)	C14A—C5A—C6A—C1A	177 (2)
C308—N302—C306—N303	−4.1 (15)	C14A—C5A—C4A—C7A	6 (2)
C308—N302—C306—C303	176.9 (9)	C14A—C5A—C4A—C3A	−177.1 (19)
C308—C316—C317—C318	179.1 (11)	C15B—C12B—C11B—C10B	176 (3)
C308—C316—C315—C314	−177.6 (15)	C4B—C7B—C12B—C11B	−173 (3)
C316—C315—C314—N306	0 (3)	C4B—C7B—C12B—C15B	11 (3)
C325—N310—C326—N308	4.5 (17)	C4B—C7B—C8B—C9B	173 (3)
C325—N310—C326—C334	−176.9 (10)	C4B—C7B—C8B—C13B	−5 (4)
C325—N309—C324—N308	−2.2 (16)	C4B—C5B—C6B—C1B	0.0
C325—N309—C324—C321	−179.6 (10)	C4B—C5B—C14B—O1B	−101 (4)
C325—C327—C328—C329	176.6 (12)	C5B—C4B—C3B—C2B	0.0
C325—C327—C331—C330	−178.1 (14)	C5B—C6B—C1B—C2B	0.0
C334—C335—C336—N312	−4 (3)	C6B—C5B—C14B—O1B	88 (4)
C334—C333—C332—N312	−5.0 (18)	C6B—C1B—C2B—C3B	0.0
C312—N305—C311—C310	−4 (2)	C1B—C2B—C3B—C4B	0.0
C303—C304—C305—N301	2 (3)	C3B—C4B—C5B—C6B	0.0
C306—N303—C307—N304	1.8 (15)	C3B—C4B—C5B—C14B	−172 (4)
C306—N303—C307—C309	−176.0 (9)	C14B—C5B—C6B—C1B	172 (4)
C306—N302—C308—N304	0.7 (15)	Zn41—N301—C301—C302	−171 (3)
C306—N302—C308—C316	179.7 (9)	Zn41—N301—C305—C304	165 (5)
C306—C303—C304—C305	−179.5 (14)	Zn41^iv—N311—C330—C331	−177 (6)
C306—C303—C302—C301	177.8 (11)	Zn42—N307—C323—C322	178.8 (12)
C309—C310—C311—N305	5 (3)	Zn42—N307—C319—C320	178.9 (12)
C323—N307—C319—C320	1.4 (19)	Zn42—N306—C318—C317	178.5 (12)
C323—C322—C321—C324	178.7 (11)	Zn42—N306—C314—C315	−177.2 (16)
C323—C322—C321—C320	−4.0 (18)	C4C—C5C—C6C—C1C	0.0
C324—N308—C326—N310	−0.9 (17)	C4C—C5C—C14C—O1C	−179 (3)
C324—N308—C326—C334	−179.5 (10)	C4C—C7C—C8C—C9C	−175 (3)
C324—N309—C325—N310	6.4 (17)	C4C—C7C—C8C—C13C	−1 (3)
C324—N309—C325—C327	−173.6 (10)	C4C—C7C—C12C—C15C	−10 (4)
C324—C321—C320—C319	179.3 (11)	C4C—C7C—C12C—C11C	175 (2)
C319—N307—C323—C322	−3.4 (19)	C5C—C4C—C3C—C2C	0.0
C310—C309—C313—C312	1.3 (18)	C5C—C4C—C7C—C8C	79 (3)
C327—C331—C330—N311	1 (3)	C5C—C4C—C7C—C12C	−96 (2)
C313—C312—N305—Zn33^iii	−177.0 (9)	C5C—C6C—C1C—C2C	0.0
C313—C312—N305—C311	2.5 (19)	C6C—C5C—C14C—O1C	6 (6)
C313—C312—N305—Zn43^iii	−176.1 (11)	C6C—C1C—C2C—C3C	0.0
C313—C309—C310—C311	−3 (2)	C1C—C2C—C3C—C4C	0.0
C320—C321—C324—N308	−174.2 (11)	C3C—C4C—C5C—C6C	0.0
C320—C321—C324—N309	3.5 (16)	C3C—C4C—C5C—C14C	−175 (4)
C318—N306—C314—C315	0 (2)	C3C—C4C—C7C—C8C	−93 (3)
C301—N301—C305—C304	−2 (2)	C3C—C4C—C7C—C12C	92 (2)
C332—N312—C336—C335	4 (2)	C7C—C4C—C5C—C6C	−172 (2)
C332—C333—C334—C335	4.5 (18)	C7C—C4C—C5C—C14C	14 (4)
C332—C333—C334—C326	−178.0 (11)	C7C—C4C—C3C—C2C	171 (2)
C317—C316—C315—C314	−2 (2)	C7C—C8C—C9C—C10C	0.0
C328—C329—N311—Zn31^iv	179.7 (10)	C8C—C7C—C12C—C15C	175 (4)
C328—C329—N311—C330	0 (2)	C8C—C7C—C12C—C11C	0.0
C328—C329—N311—Zn41^iv	177 (3)	C8C—C9C—C10C—C11C	0.0
C328—C327—C331—C330	1 (2)	C9C—C10C—C11C—C12C	0.0
C304—C303—C306—N303	−159.4 (12)	C10C—C11C—C12C—C15C	−174 (6)
C304—C303—C306—N302	19.7 (17)	C10C—C11C—C12C—C7C	0.0
C304—C303—C302—C301	−2.0 (19)	C12C—C7C—C8C—C9C	0.0
C315—C316—C317—C318	3.1 (19)	C12C—C7C—C8C—C13C	174 (3)
C331—C327—C328—C329	−2.2 (19)	C13C—C8C—C9C—C10C	−175 (2)
C302—C303—C306—N303	20.8 (16)	C14C—C5C—C6C—C1C	174 (4)
C302—C303—C306—N302	−160.1 (11)	Zn52—N307—C323—C322	151 (3)
C302—C303—C304—C305	0 (2)	Zn52—N307—C319—C320	−158 (3)
C305—N301—C301—C302	1 (2)	Zn52—N306—C318—C317	−175 (3)
C314—N306—C318—C317	1 (2)	Zn52—N306—C314—C315	176 (4)
N305—C312—C313—C309	−0.9 (17)

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

(2',6,6'-trimethyl-[1,1'-biphenyl]-2-yl)methanol (absorbed in crystalline sponge) (BBA-3-Methyl_CrystallineSponge)

Crystal data

C36H24I6N12Zn3·1.33(C16H18O)·2.18(C6H12)	Z = 4
Mr = 1825.51	F(000) = 3463
Triclinic, P1	Dx = 1.481 Mg m^−3
a = 14.8189 (3) Å	Cu Kα radiation, λ = 1.54184 Å
b = 19.1026 (3) Å	Cell parameters from 27363 reflections
c = 31.8140 (4) Å	θ = 2.5–73.2°
α = 101.557 (1)°	µ = 19.11 mm^−1
β = 92.340 (2)°	T = 100 K
γ = 110.826 (2)°	Block, colourless
V = 8184.8 (3) Å^3	0.21 × 0.19 × 0.07 mm

Data collection

Rigaku 007HF equipped with Varimax confocal mirrors and a UG2 goniometer and HyPix 6000HE detector diffractometer	54873 measured reflections
Radiation source: Rotating anode, Rigaku 007 HF	54873 independent reflections
Varimax focusing mirrors monochromator	43225 reflections with I > 2σ(I)
Detector resolution: 10 pixels mm^-1	θmax = 68.4°, θmin = 2.5°
profile data from ω–scans	h = −17→14
Absorption correction: analytical CrysAlisPro 1.171.41.89a (Rigaku Oxford Diffraction, 2020) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.	k = −23→23
Tmin = 0.059, Tmax = 0.339	l = −38→38

Refinement

Refinement on F^2	Primary atom site location: dual
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.064	H-atom parameters constrained
wR(F^2) = 0.216	w = 1/[σ^2(Fo^2) + (0.1485P)^2 + 6.9635P] where P = (Fo^2 + 2Fc^2)/3
S = 1.03	(Δ/σ)max = 0.001
54873 reflections	Δρmax = 1.30 e Å^−3
1921 parameters	Δρmin = −0.91 e Å^−3
937 restraints

Special details

Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes.

Refinement. This structure was twinned (BASF[0.4987 (7)]) and the final refinement was completed on the HKLF5 merged file. All non-hydrogen atoms for framework and guest molecules were resolved from the electron difference map (EDM). During initial structure refinement, the isotropic Uij values of the guest atoms were fixed at 0.08 and the linked occupancy allowed to refine freely. The molecular occupancy for each guest molecule was then fixed for all subsquent refinements. Exchange site B possessed disorder of the benzyl hydroxyl arm in two positions with occupancies around 30% and 20%.

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

	x	y	z	Uiso*/Ueq	Occ. (<1)
I304	0.7218 (2)	0.2699 (2)	−0.00658 (15)	0.0666 (4)	0.7442
I408	0.5339 (5)	0.7471 (8)	0.7967 (4)	0.122 (3)	0.38 (2)
I407	0.5104 (3)	0.54032 (19)	0.71239 (12)	0.0515 (14)	0.38 (2)
I303	0.8454 (3)	0.2092 (2)	0.10420 (14)	0.0721 (6)	0.7442
I301	0.0322 (2)	−0.47559 (19)	0.18722 (11)	0.0789 (6)	0.660 (4)
I309	0.5528 (4)	1.2855 (3)	0.49829 (14)	0.0815 (11)	0.6339
I302	0.1892 (3)	−0.2641 (3)	0.29195 (13)	0.0833 (7)	0.660 (4)
I306	1.1217 (3)	0.9181 (3)	0.39734 (13)	0.0779 (8)	0.3883
Zn32	0.7116 (4)	0.2376 (3)	0.06837 (19)	0.0502 (11)	0.7442
Zn35	0.5243 (5)	1.2390 (4)	0.5672 (2)	0.0543 (13)	0.6339
Zn44	0.4666 (10)	0.6504 (9)	0.7250 (6)	0.102 (4)	0.38 (2)
Zn31	0.1762 (5)	−0.3514 (5)	0.2184 (2)	0.0581 (11)	0.660 (4)
I305	1.0877 (3)	0.7169 (2)	0.45334 (17)	0.0930 (10)	0.3883
Zn33	1.0202 (9)	0.8006 (5)	0.4210 (4)	0.061 (3)	0.3883
N311	0.3012 (5)	0.6255 (4)	0.2156 (3)	0.0632 (17)
N307	0.6935 (4)	0.3276 (4)	0.1104 (2)	0.0564 (15)
N322	0.9903 (5)	1.6295 (4)	0.7521 (2)	0.0538 (14)
N321	0.9479 (4)	1.5173 (4)	0.6960 (2)	0.0523 (14)
N303	0.1435 (4)	−0.1491 (4)	0.0575 (2)	0.0514 (14)
N306	0.5816 (5)	0.1484 (4)	0.0659 (2)	0.0536 (14)
N323	1.3165 (5)	1.6273 (5)	0.7256 (3)	0.0673 (18)
N304	0.2448 (4)	−0.0462 (3)	0.03001 (19)	0.0505 (13)
N305	−0.0822 (5)	−0.1285 (4)	−0.0573 (2)	0.0564 (15)
N320	0.8246 (5)	1.5498 (4)	0.7309 (2)	0.0545 (14)
N319	0.6335 (5)	1.3220 (4)	0.6124 (2)	0.0620 (16)
N310	0.6344 (5)	0.6320 (4)	0.2507 (3)	0.0681 (19)
N309	0.5733 (4)	0.5281 (4)	0.1891 (2)	0.0567 (15)
N324	0.8239 (5)	1.7653 (4)	0.8514 (2)	0.0584 (15)
N308	0.7256 (5)	0.5533 (4)	0.2291 (2)	0.0637 (17)
N315	0.6873 (6)	0.8311 (5)	0.5673 (2)	0.0629 (17)
C316	0.4085 (5)	0.0271 (4)	0.0626 (2)	0.0493 (16)
N302	0.3081 (5)	−0.0787 (4)	0.0899 (2)	0.0525 (14)
N318	0.5608 (6)	1.1431 (4)	0.5590 (3)	0.0674 (18)
N301	0.1856 (5)	−0.2865 (5)	0.1723 (3)	0.0688 (19)
C362	0.8949 (5)	1.6110 (4)	0.7551 (2)	0.0523 (16)
C360	0.8556 (5)	1.5076 (4)	0.7011 (2)	0.0509 (16)
N317	0.5101 (5)	0.7152 (5)	0.6818 (3)	0.0683 (18)
C319	0.6138 (6)	0.3435 (5)	0.1050 (3)	0.0620 (19)
H319	0.565773	0.311802	0.081442	0.074*
C363	1.1186 (6)	1.5949 (5)	0.7225 (3)	0.0557 (17)
C307	0.1595 (5)	−0.1022 (4)	0.0309 (3)	0.0498 (16)
C313	0.0809 (6)	−0.0559 (5)	−0.0238 (3)	0.0556 (18)
H313	0.138454	−0.011435	−0.020538	0.067*
C327	0.4746 (5)	0.6001 (5)	0.2158 (3)	0.0576 (18)
N314	0.6907 (5)	0.9311 (4)	0.5324 (2)	0.0621 (16)
C357	0.7800 (6)	1.4413 (5)	0.6702 (3)	0.0553 (17)
C368	0.7548 (5)	1.7011 (5)	0.8286 (3)	0.0556 (17)
H368	0.689649	1.690264	0.834704	0.067*
C320	0.5965 (6)	0.4023 (5)	0.1309 (3)	0.0602 (19)
H320	0.538049	0.410811	0.125816	0.072*
N316	0.5929 (6)	0.9058 (5)	0.5885 (3)	0.0691 (19)
C365	1.2538 (7)	1.5642 (6)	0.7006 (3)	0.067 (2)
H365	1.278082	1.529745	0.683340	0.081*
C318	0.5239 (5)	0.1137 (4)	0.0286 (2)	0.0505 (16)
H318	0.543681	0.130561	0.003166	0.061*
C324	0.6549 (5)	0.5149 (4)	0.1961 (3)	0.0580 (19)
C326	0.7125 (6)	0.6114 (5)	0.2550 (3)	0.069 (2)
C370	0.8687 (6)	1.6655 (5)	0.7887 (3)	0.0556 (17)
C314	0.5521 (6)	0.1243 (5)	0.1016 (3)	0.062 (2)
H314	0.591676	0.150860	0.128376	0.075*
C369	0.7731 (6)	1.6498 (5)	0.7966 (3)	0.0565 (17)
H369	0.721878	1.604930	0.780492	0.068*
C315	0.4682 (6)	0.0637 (5)	0.1013 (3)	0.0594 (19)
H315	0.451113	0.046989	0.127089	0.071*
C328	0.3921 (6)	0.5484 (5)	0.1900 (3)	0.064 (2)
H328	0.393426	0.502979	0.171679	0.077*
C321	0.6671 (5)	0.4494 (5)	0.1652 (3)	0.0556 (17)
N312	0.9172 (5)	0.7323 (6)	0.3665 (3)	0.088 (3)
C330	0.3813 (7)	0.6772 (6)	0.2411 (4)	0.077 (3)
H330	0.377771	0.722373	0.258684	0.092*
C361	1.0129 (6)	1.5796 (4)	0.7237 (2)	0.0519 (16)
C359	0.6122 (6)	1.3652 (5)	0.6455 (3)	0.066 (2)
H359	0.545662	1.354717	0.649003	0.079*
N313	0.9269 (8)	0.8250 (8)	0.4629 (3)	0.097 (3)
C333	0.8736 (6)	0.6498 (6)	0.2970 (3)	0.066 (2)
H333	0.892185	0.618708	0.274524	0.079*
C317	0.4364 (6)	0.0539 (4)	0.0262 (2)	0.0519 (16)
H317	0.395382	0.031143	−0.000548	0.062*
C312	0.0018 (6)	−0.0664 (5)	−0.0517 (3)	0.0541 (16)
H312	0.006050	−0.028682	−0.067804	0.065*
C352	0.6035 (7)	1.0134 (6)	0.5578 (3)	0.070 (2)
C329	0.3062 (6)	0.5627 (6)	0.1907 (3)	0.067 (2)
H329	0.249511	0.526430	0.172668	0.081*
C310	−0.0090 (7)	−0.1746 (5)	−0.0064 (4)	0.074 (3)
H310	−0.014786	−0.214047	0.008517	0.089*
C308	0.3142 (5)	−0.0372 (4)	0.0602 (2)	0.0471 (15)
C306	0.2190 (5)	−0.1367 (4)	0.0860 (3)	0.0512 (16)
C303	0.2079 (6)	−0.1878 (5)	0.1157 (3)	0.0597 (19)
C325	0.5670 (5)	0.5861 (5)	0.2183 (3)	0.0602 (19)
C311	−0.0853 (7)	−0.1794 (6)	−0.0349 (4)	0.082 (3)
H311	−0.144208	−0.222853	−0.038313	0.099*
C364	1.1534 (6)	1.5444 (5)	0.6977 (3)	0.063 (2)
H364	1.110316	1.497790	0.679194	0.076*
C358	0.6813 (6)	1.4240 (5)	0.6751 (3)	0.0588 (19)
H358	0.662576	1.452868	0.698673	0.071*
C356	0.8028 (6)	1.3967 (5)	0.6357 (3)	0.065 (2)
H356	0.868653	1.405985	0.631204	0.078*
C309	0.0761 (6)	−0.1105 (4)	−0.0005 (3)	0.0543 (17)
C332	0.9382 (6)	0.6911 (6)	0.3341 (3)	0.065 (2)
H332	1.001249	0.688852	0.335550	0.078*
C372	0.9157 (7)	1.7825 (6)	0.8422 (3)	0.078 (3)
H372	0.964455	1.830250	0.856676	0.094*
C355	0.7270 (7)	1.3377 (6)	0.6074 (3)	0.073 (2)
H355	0.742762	1.307314	0.583493	0.088*
C302	0.1306 (7)	−0.2574 (5)	0.1092 (3)	0.070 (2)
H302	0.082023	−0.272294	0.085228	0.083*
C334	0.7851 (6)	0.6534 (6)	0.2929 (3)	0.074 (3)
C344	0.6293 (7)	0.9444 (5)	0.5592 (3)	0.062 (2)
C367	1.1832 (7)	1.6622 (6)	0.7480 (4)	0.082 (3)
H367	1.160870	1.698241	0.764910	0.099*
C339	0.7935 (6)	0.8580 (6)	0.5128 (3)	0.065 (2)
C342	0.7177 (6)	0.8718 (5)	0.5390 (3)	0.062 (2)
C301	0.1233 (8)	−0.3043 (6)	0.1365 (4)	0.079 (3)
H301	0.071058	−0.352905	0.129978	0.095*
C343	0.6226 (7)	0.8496 (5)	0.5905 (3)	0.063 (2)
C331	0.4696 (7)	0.6661 (6)	0.2424 (4)	0.076 (3)
H331	0.525165	0.702836	0.260929	0.092*
C371	0.9407 (6)	1.7312 (6)	0.8115 (3)	0.076 (3)
H371	1.006619	1.741848	0.806667	0.092*
C340	0.8471 (8)	0.9102 (7)	0.4913 (3)	0.079 (3)
H340	0.839360	0.958039	0.493589	0.095*
C351	0.6342 (9)	1.0572 (6)	0.5292 (3)	0.077 (3)
H351	0.672075	1.043930	0.507922	0.093*
C322	0.7507 (6)	0.4337 (6)	0.1712 (3)	0.076 (3)
H322	0.800042	0.464319	0.194440	0.091*
C366	1.2841 (7)	1.6772 (7)	0.7488 (4)	0.089 (3)
H366	1.329465	1.723951	0.766234	0.107*
C323	0.7606 (6)	0.3736 (6)	0.1432 (3)	0.075 (3)
H323	0.818610	0.363960	0.147234	0.090*
C345	0.5813 (7)	0.8018 (6)	0.6217 (3)	0.070 (2)
C338	0.8056 (10)	0.7888 (8)	0.5091 (4)	0.095 (3)
H338	0.767254	0.751873	0.523666	0.114*
C7A	0.3101 (5)	0.4810 (5)	0.0440 (3)	0.072 (3)	0.7297
C12A	0.3702 (8)	0.4408 (4)	0.0316 (3)	0.080 (4)	0.7297
C11A	0.4671 (7)	0.4706 (7)	0.0494 (4)	0.091 (5)	0.7297
H11A	0.508214	0.443136	0.040933	0.110*	0.7297
C10A	0.5039 (5)	0.5405 (7)	0.0797 (3)	0.105 (6)	0.7297
H10A	0.570152	0.560845	0.091871	0.126*	0.7297
C9A	0.4438 (7)	0.5807 (5)	0.0921 (3)	0.088 (5)	0.7297
H9A	0.468930	0.628473	0.112750	0.105*	0.7297
C8A	0.3469 (7)	0.5509 (4)	0.0742 (3)	0.075 (4)	0.7297
C305	0.2611 (10)	−0.2174 (8)	0.1794 (5)	0.097 (4)
H305	0.305590	−0.201653	0.204963	0.117*
C304	0.2757 (8)	−0.1703 (6)	0.1519 (4)	0.088 (4)
H304	0.332492	−0.124812	0.157158	0.106*
C350	0.6113 (8)	1.1208 (7)	0.5307 (3)	0.077 (3)
H350	0.633527	1.150314	0.509783	0.092*
C341	0.9138 (7)	0.8921 (8)	0.4658 (3)	0.086 (3)
H341	0.950722	0.927720	0.450186	0.103*
C337	0.8724 (10)	0.7734 (9)	0.4847 (5)	0.104 (4)
H337	0.881130	0.726044	0.482807	0.125*
C346	0.5898 (12)	0.7320 (9)	0.6211 (5)	0.104 (4)
H346	0.620594	0.711540	0.598891	0.125*
C4A	0.2035 (4)	0.4475 (5)	0.0246 (3)	0.063 (3)	0.7297
C5A	0.1761 (5)	0.4664 (4)	−0.0126 (3)	0.066 (3)	0.7297
C6A	0.0781 (6)	0.4417 (5)	−0.0281 (3)	0.077 (3)	0.7297
H6A	0.059388	0.454620	−0.053516	0.092*	0.7297
C1A	0.0077 (4)	0.3980 (6)	−0.0064 (3)	0.094 (5)	0.7297
H1A	−0.059226	0.381069	−0.017026	0.113*	0.7297
C2A	0.0351 (6)	0.3791 (5)	0.0308 (3)	0.091 (5)	0.7297
H2A	−0.013024	0.349201	0.045568	0.109*	0.7297
C3A	0.1330 (7)	0.4038 (5)	0.0463 (3)	0.079 (4)	0.7297
C347	0.5556 (11)	0.6922 (8)	0.6511 (5)	0.095 (4)
H347	0.564924	0.645150	0.649820	0.114*
C353	0.5505 (16)	1.0360 (10)	0.5886 (7)	0.143 (8)
H353	0.530503	1.008444	0.610454	0.172*
C14A	0.2521 (10)	0.5117 (7)	−0.0351 (4)	0.064 (3)	0.7297
H14F	0.293545	0.559980	−0.014505	0.077*	0.7297
H14G	0.293668	0.482340	−0.044719	0.077*	0.7297
C438	0.467 (2)	0.760 (2)	0.6721 (11)	0.086 (7)	0.4
H438	0.411510	0.761597	0.685582	0.103*	0.4
C435	0.7846 (17)	0.7283 (15)	0.3137 (8)	0.087 (6)	0.35
H435	0.745943	0.752003	0.302126	0.104*	0.35
C354	0.5273 (16)	1.0975 (10)	0.5872 (6)	0.139 (8)
H354	0.485490	1.109712	0.606778	0.167*
C16A	0.1594 (14)	0.3861 (9)	0.0899 (6)	0.104 (6)	0.7297
H16F	0.155123	0.425261	0.114036	0.155*	0.7297
H16G	0.225853	0.386569	0.091442	0.155*	0.7297
H16H	0.113916	0.335266	0.091737	0.155*	0.7297
C436	0.8472 (18)	0.7619 (17)	0.3525 (8)	0.081 (5)	0.35
H436	0.843252	0.806511	0.370580	0.097*	0.35
C439	0.499 (2)	0.806 (2)	0.6432 (11)	0.091 (7)	0.4
H439	0.467655	0.839309	0.637613	0.109*	0.4
O1A	0.2186 (13)	0.5291 (12)	−0.0687 (7)	0.165 (8)	0.7297
H1AA	0.183074	0.488454	−0.086399	0.248*	0.7297
C15A	0.3323 (13)	0.3653 (9)	−0.0019 (6)	0.085 (4)	0.7297
H15D	0.279276	0.327664	0.008560	0.127*	0.7297
H15E	0.385026	0.346061	−0.006881	0.127*	0.7297
H15F	0.308177	0.373194	−0.029000	0.127*	0.7297
C13A	0.2840 (11)	0.5964 (7)	0.0873 (4)	0.072 (3)	0.7297
H13D	0.254329	0.604239	0.061379	0.107*	0.7297
H13E	0.323820	0.646378	0.106053	0.107*	0.7297
H13F	0.232728	0.568092	0.102836	0.107*	0.7297
I310	0.3668 (3)	1.2054 (3)	0.60171 (11)	0.0704 (7)	0.6339
I505	1.1080 (6)	0.7517 (6)	0.4408 (2)	0.172 (4)	0.2688
Zn53	1.0280 (10)	0.8280 (8)	0.4102 (4)	0.104 (5)	0.2688
I506	1.1077 (4)	0.9457 (5)	0.38101 (19)	0.141 (3)	0.2688
I405	1.0455 (4)	0.6697 (4)	0.44912 (14)	0.1352 (18)	0.3429
I406	1.1357 (4)	0.8947 (5)	0.4076 (2)	0.157 (3)	0.3429
Zn43	1.0094 (11)	0.7745 (6)	0.4238 (5)	0.067 (3)	0.3429
I403	0.8316 (8)	0.1922 (7)	0.1120 (4)	0.087 (3)	0.245
Zn42	0.7150 (11)	0.2378 (10)	0.0730 (7)	0.075 (6)	0.245
I404	0.7252 (11)	0.2683 (9)	0.0025 (5)	0.096 (4)	0.245
I308	0.5351 (2)	0.75908 (15)	0.80262 (11)	0.0663 (8)	0.62 (2)
Zn34	0.4660 (4)	0.6589 (3)	0.7318 (2)	0.0504 (10)	0.62 (2)
I307	0.5020 (4)	0.5326 (4)	0.7069 (2)	0.1095 (15)	0.62 (2)
C13B	1.060 (2)	0.850 (2)	0.2154 (11)	0.145 (12)	0.5974
H13A	1.049681	0.799534	0.197331	0.218*	0.5974
H13B	1.116875	0.866281	0.237021	0.218*	0.5974
H13C	1.071086	0.887752	0.197300	0.218*	0.5974
C4B	0.8730 (10)	0.8011 (9)	0.1662 (3)	0.080 (4)	0.5974
C5B	0.8565 (11)	0.7267 (8)	0.1435 (5)	0.116 (7)	0.5974
C6B	0.8556 (14)	0.7109 (9)	0.0988 (5)	0.112 (7)	0.5974
H6B	0.844298	0.659989	0.083262	0.134*	0.5974
C1B	0.8711 (15)	0.7695 (12)	0.0770 (3)	0.147 (12)	0.5974
H1B	0.870488	0.758650	0.046451	0.176*	0.5974
C2B	0.8876 (14)	0.8439 (10)	0.0997 (5)	0.131 (9)	0.5974
H2B	0.898277	0.883958	0.084794	0.157*	0.5974
C3B	0.8886 (12)	0.8597 (7)	0.1444 (5)	0.103 (6)	0.5974
C7B	0.8814 (12)	0.8237 (9)	0.2134 (3)	0.097 (5)	0.5974
C12B	0.7984 (10)	0.8184 (9)	0.2334 (5)	0.109 (7)	0.5974
C11B	0.8046 (13)	0.8359 (11)	0.2782 (5)	0.138 (9)	0.5974
H11B	0.747785	0.832277	0.291872	0.165*	0.5974
C10B	0.8938 (16)	0.8586 (11)	0.3030 (3)	0.124 (8)	0.5974
H10B	0.898061	0.870511	0.333700	0.149*	0.5974
C9B	0.9769 (13)	0.8638 (10)	0.2831 (5)	0.126 (8)	0.5974
H9B	1.037915	0.879368	0.300033	0.151*	0.5974
C8B	0.9707 (10)	0.8464 (10)	0.2382 (5)	0.110 (7)	0.5974
C16B	0.9046 (16)	0.9429 (12)	0.1685 (8)	0.104 (7)	0.5974
H16C	0.898034	0.944553	0.199161	0.156*	0.2013
H16D	0.855923	0.959211	0.156007	0.156*	0.2013
H16E	0.969876	0.977569	0.165541	0.156*	0.2013
H16A	0.843667	0.939326	0.181203	0.125*	0.2987
H16B	0.955149	0.955877	0.193133	0.125*	0.2987
C14B	0.851 (3)	0.6648 (13)	0.1681 (9)	0.128 (9)	0.5974
H14C	0.914262	0.678932	0.185380	0.193*	0.2987
H14B	0.836458	0.615351	0.147501	0.193*	0.2987
H14A	0.800503	0.660226	0.187217	0.193*	0.2987
H14E	0.916491	0.662151	0.173064	0.154*	0.2013
H14D	0.828088	0.676082	0.196428	0.154*	0.2013
C15B	0.7007 (16)	0.792 (2)	0.2055 (10)	0.154 (14)	0.5974
H15A	0.707349	0.822045	0.183344	0.231*	0.5974
H15B	0.651903	0.800182	0.223769	0.231*	0.5974
H15C	0.680091	0.737387	0.191581	0.231*	0.5974
O2B	0.929 (3)	1.005 (3)	0.1520 (16)	0.156 (17)	0.2987
H2BA	0.922907	0.991926	0.124906	0.235*	0.2987
Zn36	0.7994 (3)	1.8482 (2)	0.89809 (11)	0.0584 (13)	0.803 (4)
I312	0.65251 (12)	1.78460 (10)	0.93233 (5)	0.0584 (5)	0.803 (4)
I311	0.82844 (14)	1.96319 (9)	0.86307 (6)	0.0626 (3)	0.803 (4)
C822	0.683 (2)	0.9135 (15)	0.0723 (12)	0.067 (7)	0.2893
H82A	0.704637	0.938567	0.048203	0.080*	0.2893
H82B	0.740787	0.923800	0.092708	0.080*	0.2893
C823	0.630 (3)	0.8266 (15)	0.0549 (8)	0.072 (7)	0.2893
H82C	0.675105	0.805130	0.039843	0.087*	0.2893
H82D	0.574109	0.816954	0.033582	0.087*	0.2893
C824	0.594 (2)	0.7856 (16)	0.0913 (9)	0.074 (7)	0.2893
H82E	0.557280	0.730304	0.078511	0.089*	0.2893
H82F	0.651130	0.789892	0.110489	0.089*	0.2893
C819	0.529 (3)	0.8190 (18)	0.1182 (12)	0.091 (10)	0.2893
H81A	0.518422	0.797036	0.144034	0.110*	0.2893
H81B	0.465509	0.803271	0.100865	0.110*	0.2893
C820	0.573 (3)	0.9069 (17)	0.1326 (8)	0.085 (8)	0.2893
H82G	0.627423	0.922010	0.156062	0.102*	0.2893
H82H	0.523271	0.925523	0.144517	0.102*	0.2893
C821	0.612 (2)	0.9460 (18)	0.0956 (9)	0.073 (7)	0.2893
H82I	0.645991	1.002053	0.107536	0.088*	0.2893
H82J	0.556632	0.938495	0.074521	0.088*	0.2893
I503	0.837 (2)	0.2270 (18)	0.0790 (11)	0.080*	0.0249
Zn52	0.694 (4)	0.243 (4)	0.0439 (16)	0.080*	0.0249
I504	0.710 (2)	0.2884 (19)	−0.0267 (11)	0.080*	0.0249
O1B	0.784 (4)	0.5934 (17)	0.1415 (10)	0.14 (2)	0.2013
H1BA	0.807070	0.558712	0.141219	0.215*	0.2013
C809	0.807 (3)	1.155 (3)	0.4536 (15)	0.168 (16)	0.351
H80A	0.799608	1.136022	0.480394	0.202*	0.351
H80B	0.800449	1.206094	0.459506	0.202*	0.351
C810	0.906 (2)	1.163 (2)	0.4391 (14)	0.134 (12)	0.351
H81C	0.912830	1.182735	0.412491	0.161*	0.351
H81D	0.957806	1.200403	0.461837	0.161*	0.351
C811	0.919 (2)	1.087 (2)	0.4305 (12)	0.136 (12)	0.351
H81E	0.916984	1.068546	0.457646	0.163*	0.351
H81F	0.983750	1.093562	0.420809	0.163*	0.351
C812	0.841 (2)	1.026 (2)	0.3964 (12)	0.124 (11)	0.351
H81G	0.853277	1.037861	0.367702	0.149*	0.351
H81H	0.844749	0.975245	0.395595	0.149*	0.351
C807	0.740 (2)	1.023 (2)	0.4047 (17)	0.150 (14)	0.351
H80C	0.694641	0.992178	0.378250	0.180*	0.351
H80D	0.720037	0.994576	0.427891	0.180*	0.351
C808	0.729 (2)	1.099 (2)	0.4177 (14)	0.139 (13)	0.351
H80E	0.664209	1.091222	0.427438	0.167*	0.351
H80F	0.732379	1.122068	0.392168	0.167*	0.351
C825	0.513 (2)	0.8183 (16)	0.0963 (13)	0.118 (10)	0.434
H82K	0.441451	0.796665	0.088440	0.141*	0.434
H82L	0.527277	0.804434	0.123501	0.141*	0.434
C826	0.550 (2)	0.9057 (16)	0.1035 (16)	0.142 (11)	0.434
H82M	0.517974	0.918862	0.079941	0.171*	0.434
H82N	0.530390	0.926962	0.131012	0.171*	0.434
C827	0.660 (3)	0.9443 (18)	0.1049 (16)	0.151 (13)	0.434
H82O	0.673767	0.996708	0.100285	0.181*	0.434
H82P	0.689516	0.950151	0.134424	0.181*	0.434
C828	0.710 (3)	0.9050 (18)	0.0730 (16)	0.136 (13)	0.434
H82Q	0.780573	0.925786	0.083525	0.164*	0.434
H82R	0.702847	0.918111	0.044853	0.164*	0.434
C829	0.672 (2)	0.8176 (18)	0.0662 (11)	0.112 (9)	0.434
H82S	0.696604	0.803750	0.091401	0.135*	0.434
H82T	0.695765	0.795368	0.040255	0.135*	0.434
C830	0.561 (2)	0.7837 (18)	0.0604 (11)	0.128 (9)	0.434
H83A	0.539120	0.727674	0.058465	0.153*	0.434
H83B	0.537058	0.790717	0.032601	0.153*	0.434
I412	0.6505 (5)	1.7782 (6)	0.9337 (3)	0.103 (4)	0.197 (4)
I411	0.8474 (9)	1.9593 (7)	0.8673 (4)	0.109 (4)	0.197 (4)
Zn46	0.8027 (11)	1.8498 (7)	0.8956 (4)	0.046 (4)	0.197 (4)
Zn41	0.1626 (13)	−0.3624 (11)	0.2086 (6)	0.079 (5)	0.321 (4)
I401	0.0305 (5)	−0.4946 (5)	0.1770 (3)	0.118 (3)	0.321 (4)
I402	0.1633 (7)	−0.2828 (7)	0.2819 (3)	0.113 (3)	0.321 (4)
I502	0.199 (3)	0.710 (2)	0.3135 (15)	0.080*	0.0189 (12)
I501	0.045 (3)	0.499 (2)	0.2219 (13)	0.080*	0.0189 (12)
Zn51	0.170 (6)	0.611 (5)	0.237 (3)	0.080*	0.0189 (12)
C840	0.306 (3)	0.454 (3)	0.4019 (14)	0.102 (13)	0.2
H84A	0.375886	0.472525	0.397271	0.122*	0.2
H84B	0.284027	0.497159	0.405081	0.122*	0.2
C841	0.246 (3)	0.389 (3)	0.3628 (12)	0.083 (11)	0.2
H84C	0.255937	0.407970	0.335916	0.099*	0.2
H84D	0.267034	0.344707	0.360022	0.099*	0.2
C842	0.138 (3)	0.364 (4)	0.3698 (15)	0.101 (13)	0.2
H84E	0.117743	0.408880	0.373998	0.121*	0.2
H84F	0.097126	0.324880	0.344326	0.121*	0.2
C837	0.125 (4)	0.330 (4)	0.4103 (17)	0.130 (19)	0.2
H83C	0.056119	0.312254	0.415038	0.156*	0.2
H83D	0.146165	0.285801	0.405970	0.156*	0.2
C838	0.187 (4)	0.392 (4)	0.4501 (14)	0.128 (17)	0.2
H83E	0.163638	0.435232	0.455375	0.153*	0.2
H83F	0.179723	0.369810	0.475845	0.153*	0.2
C839	0.295 (3)	0.423 (4)	0.4432 (14)	0.109 (14)	0.2
H83G	0.333104	0.464292	0.468341	0.131*	0.2
H83H	0.320489	0.380725	0.440587	0.131*	0.2
C816	0.870 (4)	0.777 (2)	0.7022 (15)	0.148 (14)	0.3289
H81I	0.816535	0.736780	0.681271	0.177*	0.3289
H81J	0.906080	0.751837	0.716140	0.177*	0.3289
C817	0.825 (4)	0.818 (3)	0.7364 (13)	0.145 (14)	0.3289
H81K	0.773269	0.777659	0.746392	0.174*	0.3289
H81L	0.876203	0.846310	0.761316	0.174*	0.3289
C818	0.783 (3)	0.873 (3)	0.7237 (14)	0.136 (13)	0.3289
H81M	0.787442	0.912374	0.749760	0.163*	0.3289
H81N	0.713855	0.844084	0.712511	0.163*	0.3289
C813	0.836 (3)	0.912 (3)	0.6893 (16)	0.167 (16)	0.3289
H81O	0.837236	0.965293	0.694483	0.200*	0.3289
H81P	0.800247	0.883839	0.660303	0.200*	0.3289
C814	0.941 (3)	0.914 (3)	0.691 (2)	0.190 (19)	0.3289
H81Q	0.976794	0.944715	0.671292	0.228*	0.3289
H81R	0.974823	0.937827	0.720706	0.228*	0.3289
C815	0.938 (4)	0.831 (3)	0.677 (2)	0.193 (18)	0.3289
H81S	0.916892	0.811230	0.646056	0.231*	0.3289
H81T	1.004911	0.831587	0.682983	0.231*	0.3289
Zn45	0.5372 (11)	1.2445 (9)	0.5593 (5)	0.054 (3)	0.3203
I410	0.3730 (5)	1.2179 (6)	0.5894 (2)	0.0714 (16)	0.3203
I409	0.5714 (9)	1.2873 (6)	0.4895 (3)	0.082 (2)	0.3203
I509	0.515 (3)	1.290 (2)	0.5057 (14)	0.080*	0.028
I510	0.377 (2)	1.1895 (19)	0.6217 (11)	0.080*	0.028
Zn55	0.506 (7)	1.247 (5)	0.578 (3)	0.080*	0.028
Zn65	0.526 (5)	1.249 (5)	0.528 (2)	0.080*	0.0178
I609	0.553 (3)	1.288 (2)	0.4573 (14)	0.080*	0.0178
I610	0.377 (3)	1.241 (3)	0.5681 (17)	0.080*	0.0178
C832	0.172 (4)	0.488 (2)	0.4403 (16)	0.110 (15)	0.2
H83I	0.130779	0.487200	0.414718	0.132*	0.2
H83J	0.180359	0.534706	0.462696	0.132*	0.2
C833	0.271 (4)	0.490 (2)	0.4276 (15)	0.109 (15)	0.2
H83K	0.312804	0.491571	0.453297	0.130*	0.2
H83L	0.303990	0.536764	0.416895	0.130*	0.2
C834	0.258 (5)	0.418 (3)	0.3922 (18)	0.125 (18)	0.2
H83M	0.217343	0.416496	0.366426	0.149*	0.2
H83N	0.322375	0.419784	0.383665	0.149*	0.2
C835	0.210 (6)	0.346 (2)	0.410 (2)	0.136 (19)	0.2
H83O	0.200375	0.299039	0.386843	0.163*	0.2
H83P	0.251727	0.346143	0.434666	0.163*	0.2
C836	0.111 (5)	0.344 (3)	0.423 (2)	0.135 (19)	0.2
H83Q	0.080023	0.297520	0.434799	0.162*	0.2
H83R	0.067527	0.339867	0.397545	0.162*	0.2
C831	0.122 (5)	0.416 (3)	0.4576 (17)	0.132 (18)	0.2
H83S	0.057161	0.414292	0.465199	0.159*	0.2
H83T	0.161320	0.418245	0.484091	0.159*	0.2
C804	0.718 (3)	0.4831 (17)	0.4182 (15)	0.136 (11)	0.3795
H80G	0.752013	0.460214	0.396855	0.163*	0.3795
H80H	0.744502	0.484351	0.447456	0.163*	0.3795
C805	0.611 (3)	0.4344 (16)	0.4105 (13)	0.135 (12)	0.3795
H80I	0.601140	0.382002	0.413960	0.161*	0.3795
H80J	0.585128	0.429976	0.380380	0.161*	0.3795
C806	0.554 (3)	0.4681 (13)	0.4413 (11)	0.116 (10)	0.3795
H80K	0.484343	0.434160	0.435610	0.139*	0.3795
H80L	0.577931	0.471252	0.471366	0.139*	0.3795
C801	0.565 (3)	0.5471 (16)	0.4360 (17)	0.147 (12)	0.3795
H80M	0.532775	0.570180	0.458384	0.176*	0.3795
H80N	0.531988	0.542738	0.407355	0.176*	0.3795
C802	0.671 (3)	0.5992 (13)	0.4398 (16)	0.147 (13)	0.3795
H80O	0.673830	0.646263	0.430374	0.176*	0.3795
H80P	0.697887	0.614929	0.470649	0.176*	0.3795
C803	0.734 (3)	0.5647 (18)	0.4142 (14)	0.130 (11)	0.3795
H80Q	0.802885	0.597718	0.424059	0.156*	0.3795
H80R	0.720718	0.564205	0.383313	0.156*	0.3795
C336	0.8217 (9)	0.7258 (11)	0.3686 (5)	0.081 (5)	0.65
H336	0.801769	0.746902	0.394537	0.097*	0.65
C335	0.7563 (9)	0.6876 (12)	0.3318 (5)	0.087 (6)	0.65
H335	0.690659	0.683900	0.332257	0.104*	0.65
C349	0.5440 (19)	0.8333 (12)	0.6595 (6)	0.091 (7)	0.6
H349	0.545315	0.884454	0.665052	0.109*	0.6
C348	0.5065 (17)	0.7851 (11)	0.6868 (7)	0.086 (7)	0.6
H348	0.476664	0.802716	0.710383	0.103*	0.6

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
I304	0.0728 (9)	0.0590 (8)	0.0668 (15)	0.0214 (6)	0.0302 (7)	0.0135 (8)
I408	0.055 (2)	0.202 (6)	0.094 (3)	0.043 (3)	0.0021 (17)	0.011 (3)
I407	0.0414 (14)	0.0471 (18)	0.061 (2)	0.0209 (11)	−0.0008 (12)	−0.0058 (13)
I303	0.0512 (9)	0.0729 (13)	0.0890 (11)	0.0304 (9)	0.0040 (6)	−0.0012 (8)
I301	0.0431 (7)	0.0766 (16)	0.1141 (10)	0.0052 (8)	0.0001 (6)	0.0491 (12)
I309	0.0886 (19)	0.0754 (10)	0.0597 (18)	0.0153 (12)	−0.0139 (17)	0.0025 (11)
I302	0.0808 (14)	0.1091 (12)	0.0794 (11)	0.0594 (11)	0.0271 (9)	0.0164 (9)
I306	0.0449 (12)	0.0916 (19)	0.0598 (17)	−0.0006 (11)	−0.0016 (11)	−0.0150 (12)
Zn32	0.041 (2)	0.0402 (16)	0.0568 (14)	0.0084 (12)	0.0064 (11)	−0.0033 (12)
Zn35	0.046 (2)	0.0514 (17)	0.053 (3)	0.0175 (14)	−0.0028 (17)	−0.0141 (16)
Zn44	0.066 (5)	0.152 (10)	0.107 (8)	0.063 (6)	0.022 (4)	0.029 (6)
Zn31	0.037 (2)	0.073 (2)	0.0709 (19)	0.0244 (18)	0.0111 (18)	0.0205 (15)
I305	0.0845 (16)	0.115 (2)	0.103 (2)	0.0652 (16)	0.0342 (15)	0.0218 (18)
Zn33	0.044 (3)	0.071 (6)	0.059 (5)	0.020 (5)	0.011 (3)	−0.006 (4)
N311	0.048 (4)	0.062 (4)	0.078 (4)	0.019 (3)	0.013 (3)	0.015 (4)
N307	0.033 (3)	0.049 (3)	0.069 (4)	0.006 (2)	0.003 (3)	−0.009 (3)
N322	0.043 (3)	0.054 (3)	0.059 (3)	0.022 (3)	0.003 (3)	−0.005 (3)
N321	0.040 (3)	0.057 (3)	0.053 (3)	0.018 (3)	0.000 (2)	0.000 (3)
N303	0.039 (3)	0.047 (3)	0.061 (3)	0.014 (2)	0.004 (3)	−0.002 (3)
N306	0.049 (3)	0.045 (3)	0.055 (3)	0.012 (3)	0.001 (3)	−0.004 (3)
N323	0.049 (4)	0.075 (5)	0.076 (4)	0.027 (3)	0.005 (3)	0.006 (4)
N304	0.041 (3)	0.046 (3)	0.051 (3)	0.009 (2)	−0.001 (2)	−0.005 (3)
N305	0.038 (3)	0.048 (3)	0.066 (4)	0.011 (3)	−0.008 (3)	−0.011 (3)
N320	0.043 (3)	0.054 (3)	0.058 (3)	0.021 (3)	−0.001 (3)	−0.010 (3)
N319	0.048 (4)	0.060 (4)	0.065 (4)	0.021 (3)	−0.011 (3)	−0.013 (3)
N310	0.039 (3)	0.059 (4)	0.086 (5)	0.014 (3)	0.004 (3)	−0.022 (4)
N309	0.033 (3)	0.055 (3)	0.071 (4)	0.016 (3)	0.005 (3)	−0.009 (3)
N324	0.040 (3)	0.055 (3)	0.067 (4)	0.018 (3)	−0.003 (3)	−0.015 (3)
N308	0.039 (3)	0.068 (4)	0.069 (4)	0.018 (3)	0.004 (3)	−0.014 (3)
N315	0.057 (4)	0.070 (4)	0.060 (4)	0.032 (3)	0.006 (3)	−0.003 (4)
C316	0.045 (4)	0.037 (3)	0.054 (4)	0.012 (3)	0.001 (3)	−0.008 (3)
N302	0.042 (3)	0.044 (3)	0.060 (3)	0.011 (2)	0.000 (3)	−0.002 (3)
N318	0.064 (4)	0.058 (4)	0.071 (4)	0.024 (3)	0.010 (4)	−0.008 (4)
N301	0.050 (4)	0.066 (4)	0.091 (5)	0.019 (3)	0.011 (4)	0.024 (4)
C362	0.044 (4)	0.053 (4)	0.054 (4)	0.022 (3)	−0.001 (3)	−0.006 (3)
C360	0.039 (4)	0.054 (4)	0.052 (4)	0.019 (3)	−0.001 (3)	−0.007 (3)
N317	0.050 (4)	0.080 (5)	0.078 (4)	0.033 (4)	0.014 (3)	0.007 (4)
C319	0.046 (4)	0.057 (4)	0.067 (4)	0.014 (3)	−0.001 (3)	−0.011 (4)
C363	0.043 (4)	0.064 (4)	0.060 (4)	0.023 (3)	0.008 (3)	0.008 (4)
C307	0.037 (3)	0.039 (3)	0.062 (4)	0.011 (3)	0.001 (3)	−0.009 (3)
C313	0.042 (4)	0.049 (4)	0.059 (4)	0.007 (3)	0.002 (3)	−0.006 (3)
C327	0.037 (4)	0.057 (4)	0.070 (5)	0.016 (3)	0.006 (3)	−0.001 (4)
N314	0.057 (4)	0.062 (4)	0.060 (4)	0.026 (3)	0.006 (3)	−0.011 (3)
C357	0.043 (4)	0.055 (4)	0.056 (4)	0.017 (3)	−0.009 (3)	−0.009 (3)
C368	0.037 (4)	0.057 (4)	0.063 (4)	0.019 (3)	0.002 (3)	−0.009 (4)
C320	0.041 (4)	0.053 (4)	0.069 (5)	0.013 (3)	−0.003 (3)	−0.014 (4)
N316	0.070 (5)	0.064 (4)	0.071 (4)	0.032 (4)	0.011 (4)	−0.001 (4)
C365	0.058 (5)	0.074 (5)	0.071 (5)	0.036 (4)	0.005 (4)	−0.003 (4)
C318	0.041 (4)	0.047 (4)	0.051 (3)	0.013 (3)	−0.001 (3)	−0.009 (3)
C324	0.033 (3)	0.049 (4)	0.072 (5)	0.007 (3)	0.005 (3)	−0.014 (4)
C326	0.035 (4)	0.066 (5)	0.082 (5)	0.011 (3)	0.006 (4)	−0.019 (4)
C370	0.043 (4)	0.052 (4)	0.063 (4)	0.019 (3)	−0.002 (3)	−0.010 (4)
C314	0.048 (4)	0.057 (4)	0.057 (4)	0.000 (3)	−0.008 (3)	−0.001 (4)
C369	0.046 (4)	0.050 (4)	0.059 (4)	0.015 (3)	−0.002 (3)	−0.013 (3)
C315	0.050 (4)	0.056 (4)	0.054 (4)	0.004 (3)	−0.003 (3)	0.001 (4)
C328	0.044 (4)	0.057 (4)	0.080 (5)	0.015 (3)	0.001 (4)	−0.003 (4)
C321	0.036 (3)	0.054 (4)	0.057 (4)	0.009 (3)	0.000 (3)	−0.013 (3)
N312	0.037 (4)	0.105 (6)	0.091 (5)	0.026 (4)	−0.001 (3)	−0.039 (5)
C330	0.051 (5)	0.076 (6)	0.097 (7)	0.027 (4)	0.019 (5)	−0.001 (5)
C361	0.048 (4)	0.050 (4)	0.050 (4)	0.019 (3)	0.002 (3)	−0.003 (3)
C359	0.045 (4)	0.064 (5)	0.071 (5)	0.020 (4)	−0.007 (4)	−0.020 (4)
N313	0.072 (6)	0.135 (9)	0.071 (5)	0.054 (6)	−0.003 (4)	−0.031 (6)
C333	0.049 (4)	0.072 (5)	0.064 (4)	0.022 (4)	0.004 (4)	−0.008 (4)
C317	0.043 (4)	0.050 (4)	0.053 (4)	0.011 (3)	0.004 (3)	0.001 (3)
C312	0.044 (4)	0.049 (4)	0.057 (4)	0.010 (3)	0.004 (3)	−0.003 (3)
C352	0.067 (6)	0.063 (5)	0.076 (5)	0.032 (4)	0.016 (4)	−0.007 (4)
C329	0.042 (4)	0.068 (5)	0.087 (6)	0.019 (4)	0.002 (4)	0.010 (5)
C310	0.054 (5)	0.048 (4)	0.102 (7)	0.002 (4)	−0.015 (5)	0.014 (5)
C308	0.039 (3)	0.037 (3)	0.056 (4)	0.013 (3)	0.006 (3)	−0.005 (3)
C306	0.041 (4)	0.038 (3)	0.063 (4)	0.008 (3)	0.001 (3)	0.001 (3)
C303	0.039 (4)	0.054 (4)	0.071 (5)	0.008 (3)	0.000 (3)	0.000 (4)
C325	0.031 (3)	0.058 (4)	0.075 (5)	0.011 (3)	0.003 (3)	−0.010 (4)
C311	0.050 (5)	0.052 (4)	0.121 (8)	0.000 (4)	−0.028 (5)	0.010 (5)
C364	0.043 (4)	0.069 (5)	0.070 (5)	0.026 (4)	−0.004 (3)	−0.006 (4)
C358	0.040 (4)	0.054 (4)	0.066 (4)	0.015 (3)	0.001 (3)	−0.015 (4)
C356	0.047 (4)	0.072 (5)	0.064 (4)	0.026 (4)	−0.004 (3)	−0.017 (4)
C309	0.042 (4)	0.044 (4)	0.063 (4)	0.011 (3)	0.000 (3)	−0.008 (3)
C332	0.041 (4)	0.084 (6)	0.062 (4)	0.025 (4)	0.008 (3)	−0.004 (4)
C372	0.054 (5)	0.063 (5)	0.089 (6)	0.014 (4)	0.006 (4)	−0.029 (5)
C355	0.060 (5)	0.084 (6)	0.061 (4)	0.031 (5)	−0.008 (4)	−0.024 (4)
C302	0.055 (5)	0.060 (5)	0.074 (5)	0.002 (4)	0.000 (4)	0.011 (4)
C334	0.037 (4)	0.073 (5)	0.081 (5)	0.012 (4)	−0.002 (4)	−0.036 (5)
C344	0.058 (5)	0.058 (4)	0.067 (5)	0.028 (4)	0.010 (4)	−0.002 (4)
C367	0.041 (4)	0.077 (6)	0.105 (7)	0.019 (4)	0.003 (4)	−0.026 (6)
C339	0.043 (4)	0.088 (6)	0.056 (4)	0.031 (4)	0.002 (3)	−0.008 (4)
C342	0.052 (4)	0.069 (5)	0.059 (4)	0.030 (4)	0.001 (4)	−0.011 (4)
C301	0.067 (6)	0.068 (6)	0.088 (6)	0.005 (5)	0.012 (5)	0.025 (5)
C343	0.057 (5)	0.066 (5)	0.064 (4)	0.030 (4)	0.009 (4)	−0.005 (4)
C331	0.052 (5)	0.063 (5)	0.094 (6)	0.015 (4)	0.004 (4)	−0.014 (5)
C371	0.039 (4)	0.078 (6)	0.088 (6)	0.019 (4)	−0.002 (4)	−0.026 (5)
C340	0.069 (6)	0.090 (7)	0.064 (5)	0.033 (5)	0.007 (4)	−0.018 (5)
C351	0.092 (7)	0.075 (6)	0.077 (6)	0.047 (6)	0.036 (5)	0.008 (5)
C322	0.045 (4)	0.073 (5)	0.083 (5)	0.021 (4)	−0.008 (4)	−0.036 (5)
C366	0.046 (5)	0.082 (6)	0.119 (8)	0.024 (4)	0.004 (5)	−0.023 (6)
C323	0.041 (4)	0.077 (6)	0.090 (6)	0.025 (4)	−0.006 (4)	−0.021 (5)
C345	0.059 (5)	0.080 (6)	0.069 (5)	0.033 (5)	0.009 (4)	−0.002 (5)
C338	0.099 (9)	0.103 (8)	0.095 (7)	0.062 (7)	0.025 (7)	−0.002 (7)
C7A	0.087 (9)	0.061 (7)	0.078 (8)	0.026 (6)	0.038 (7)	0.036 (6)
C12A	0.094 (10)	0.080 (9)	0.083 (8)	0.037 (8)	0.038 (8)	0.046 (8)
C11A	0.077 (9)	0.131 (14)	0.104 (11)	0.051 (10)	0.046 (9)	0.079 (12)
C10A	0.081 (10)	0.160 (19)	0.091 (11)	0.038 (12)	0.038 (9)	0.070 (13)
C9A	0.097 (11)	0.089 (10)	0.066 (7)	0.010 (9)	0.016 (7)	0.036 (8)
C8A	0.085 (9)	0.058 (7)	0.074 (7)	0.008 (6)	0.030 (7)	0.031 (6)
C305	0.080 (7)	0.096 (8)	0.104 (8)	0.012 (6)	−0.013 (6)	0.039 (7)
C304	0.071 (6)	0.071 (6)	0.100 (7)	−0.007 (5)	−0.022 (6)	0.036 (6)
C350	0.083 (7)	0.083 (6)	0.076 (6)	0.046 (5)	0.027 (5)	0.013 (5)
C341	0.051 (5)	0.117 (9)	0.064 (5)	0.022 (5)	0.003 (4)	−0.019 (6)
C337	0.074 (7)	0.116 (10)	0.122 (10)	0.053 (7)	0.030 (7)	−0.009 (8)
C346	0.139 (12)	0.106 (9)	0.106 (8)	0.086 (9)	0.056 (9)	0.028 (8)
C4A	0.056 (6)	0.044 (5)	0.085 (8)	0.016 (5)	0.025 (6)	0.006 (6)
C5A	0.080 (8)	0.038 (5)	0.082 (8)	0.024 (5)	0.036 (7)	0.009 (5)
C6A	0.060 (8)	0.078 (8)	0.089 (8)	0.029 (6)	0.017 (7)	0.004 (7)
C1A	0.067 (9)	0.064 (8)	0.120 (12)	0.006 (7)	0.035 (9)	−0.018 (9)
C2A	0.082 (10)	0.044 (6)	0.126 (13)	0.004 (6)	0.059 (10)	0.001 (7)
C3A	0.099 (11)	0.040 (5)	0.092 (9)	0.015 (6)	0.044 (8)	0.013 (6)
C347	0.109 (9)	0.087 (7)	0.114 (9)	0.058 (7)	0.052 (8)	0.031 (7)
C353	0.204 (19)	0.135 (12)	0.181 (16)	0.128 (14)	0.136 (16)	0.090 (13)
C14A	0.069 (7)	0.048 (6)	0.068 (7)	0.012 (5)	0.005 (6)	0.014 (5)
C438	0.090 (17)	0.096 (15)	0.093 (15)	0.059 (14)	0.037 (13)	0.018 (12)
C435	0.030 (6)	0.121 (14)	0.078 (9)	0.022 (7)	0.008 (5)	−0.036 (8)
C354	0.203 (19)	0.128 (12)	0.159 (14)	0.121 (14)	0.121 (15)	0.064 (12)
C16A	0.107 (13)	0.063 (8)	0.137 (15)	0.008 (8)	0.036 (11)	0.051 (10)
C436	0.037 (7)	0.095 (12)	0.079 (10)	0.019 (7)	0.008 (5)	−0.041 (8)
C439	0.116 (19)	0.088 (15)	0.090 (14)	0.064 (14)	0.042 (13)	0.015 (11)
O1A	0.115 (13)	0.138 (14)	0.197 (19)	0.012 (11)	0.061 (14)	−0.006 (14)
C15A	0.095 (10)	0.072 (8)	0.111 (11)	0.049 (8)	0.046 (9)	0.035 (8)
C13A	0.084 (9)	0.054 (6)	0.071 (7)	0.019 (6)	0.017 (6)	0.014 (6)
I310	0.0484 (7)	0.0739 (12)	0.0733 (17)	0.0198 (7)	0.0005 (11)	−0.0106 (12)
I505	0.130 (5)	0.256 (10)	0.134 (5)	0.140 (7)	−0.033 (4)	−0.068 (5)
Zn53	0.051 (4)	0.137 (12)	0.085 (8)	0.031 (7)	−0.003 (5)	−0.051 (6)
I506	0.070 (2)	0.162 (6)	0.105 (4)	−0.017 (3)	0.006 (2)	−0.047 (3)
I405	0.179 (4)	0.233 (5)	0.092 (2)	0.175 (4)	0.065 (3)	0.061 (3)
I406	0.059 (3)	0.182 (6)	0.112 (4)	−0.042 (3)	0.031 (2)	−0.070 (3)
Zn43	0.047 (4)	0.104 (8)	0.044 (2)	0.033 (6)	0.004 (2)	−0.004 (5)
I403	0.053 (4)	0.085 (5)	0.110 (6)	0.030 (3)	−0.015 (3)	−0.011 (3)
Zn42	0.023 (5)	0.073 (8)	0.104 (11)	0.013 (4)	0.011 (5)	−0.030 (6)
I404	0.124 (6)	0.081 (4)	0.076 (6)	0.027 (3)	0.058 (4)	0.014 (3)
I308	0.0569 (10)	0.0757 (16)	0.0592 (9)	0.0313 (6)	−0.0047 (6)	−0.0098 (7)
Zn34	0.0369 (16)	0.0561 (17)	0.0545 (15)	0.0199 (12)	0.0073 (10)	−0.0002 (11)
I307	0.0817 (19)	0.132 (3)	0.154 (3)	0.0694 (18)	0.0513 (18)	0.057 (2)
C13B	0.11 (2)	0.15 (2)	0.16 (2)	0.069 (19)	−0.065 (18)	−0.02 (2)
C4B	0.071 (10)	0.105 (12)	0.075 (9)	0.044 (9)	0.008 (8)	0.022 (10)
C5B	0.061 (10)	0.16 (2)	0.107 (14)	0.027 (12)	0.009 (10)	0.023 (15)
C6B	0.090 (14)	0.15 (2)	0.089 (12)	0.043 (14)	0.025 (11)	0.004 (13)
C1B	0.15 (2)	0.15 (2)	0.091 (15)	−0.002 (19)	0.035 (15)	0.019 (16)
C2B	0.118 (18)	0.18 (2)	0.089 (13)	0.032 (17)	0.030 (13)	0.069 (16)
C3B	0.053 (9)	0.131 (16)	0.113 (14)	0.011 (10)	0.005 (9)	0.043 (13)
C7B	0.113 (14)	0.120 (14)	0.086 (11)	0.071 (12)	0.021 (10)	0.032 (11)
C12B	0.16 (2)	0.100 (14)	0.102 (13)	0.073 (14)	0.035 (14)	0.046 (12)
C11B	0.20 (3)	0.122 (18)	0.115 (17)	0.075 (19)	0.055 (18)	0.049 (16)
C10B	0.16 (2)	0.14 (2)	0.079 (12)	0.063 (18)	0.015 (14)	0.024 (14)
C9B	0.18 (2)	0.106 (15)	0.102 (15)	0.071 (17)	−0.005 (16)	0.009 (13)
C8B	0.16 (2)	0.090 (13)	0.076 (11)	0.046 (14)	−0.008 (12)	0.014 (10)
C16B	0.072 (11)	0.130 (17)	0.129 (17)	0.042 (12)	0.022 (11)	0.065 (16)
C14B	0.19 (3)	0.077 (12)	0.123 (17)	0.059 (15)	0.051 (18)	0.002 (13)
C15B	0.14 (2)	0.20 (3)	0.20 (3)	0.09 (2)	0.11 (2)	0.13 (3)
O2B	0.12 (3)	0.16 (4)	0.17 (4)	0.02 (3)	−0.04 (3)	0.06 (3)
Zn36	0.0364 (16)	0.0550 (19)	0.0662 (18)	0.0169 (12)	−0.0013 (12)	−0.0230 (12)
I312	0.0452 (9)	0.0602 (7)	0.0658 (7)	0.0200 (6)	0.0017 (5)	0.0055 (6)
I311	0.0692 (7)	0.0587 (5)	0.0618 (5)	0.0302 (5)	0.0099 (5)	0.0056 (4)
C822	0.056 (15)	0.077 (14)	0.070 (16)	0.032 (12)	−0.002 (12)	0.011 (13)
C823	0.063 (17)	0.075 (15)	0.068 (15)	0.015 (13)	−0.012 (12)	0.019 (12)
C824	0.066 (17)	0.091 (17)	0.067 (15)	0.029 (14)	0.003 (13)	0.022 (13)
C819	0.08 (2)	0.105 (18)	0.08 (2)	0.040 (16)	0.009 (16)	0.002 (16)
C820	0.08 (2)	0.111 (18)	0.049 (13)	0.034 (16)	−0.017 (12)	0.001 (13)
C821	0.061 (17)	0.099 (19)	0.061 (14)	0.041 (15)	−0.006 (12)	0.005 (13)
O1B	0.31 (7)	0.050 (18)	0.052 (17)	0.05 (3)	0.02 (3)	−0.003 (16)
C809	0.13 (2)	0.18 (3)	0.15 (3)	0.00 (2)	0.03 (2)	0.01 (3)
C810	0.098 (19)	0.14 (2)	0.12 (2)	−0.01 (2)	0.001 (18)	0.03 (2)
C811	0.13 (2)	0.16 (3)	0.10 (2)	0.02 (2)	−0.023 (17)	0.05 (2)
C812	0.10 (2)	0.15 (3)	0.11 (2)	0.028 (19)	0.000 (16)	0.03 (2)
C807	0.104 (18)	0.13 (2)	0.17 (3)	0.00 (2)	0.04 (2)	0.01 (2)
C808	0.092 (19)	0.16 (3)	0.14 (3)	0.02 (2)	0.041 (18)	0.02 (2)
C825	0.090 (19)	0.109 (17)	0.16 (3)	0.044 (14)	0.022 (19)	0.03 (2)
C826	0.12 (2)	0.110 (17)	0.17 (3)	0.026 (17)	−0.02 (2)	0.02 (2)
C827	0.13 (2)	0.13 (2)	0.18 (3)	0.028 (18)	0.00 (2)	0.03 (2)
C828	0.14 (3)	0.14 (2)	0.14 (3)	0.052 (19)	0.00 (2)	0.06 (2)
C829	0.113 (18)	0.14 (2)	0.11 (2)	0.061 (18)	0.020 (16)	0.064 (18)
C830	0.113 (18)	0.16 (2)	0.13 (2)	0.081 (17)	0.011 (18)	0.03 (2)
I412	0.027 (3)	0.099 (5)	0.139 (7)	0.011 (3)	0.014 (3)	−0.049 (4)
I411	0.129 (7)	0.116 (5)	0.095 (4)	0.091 (5)	−0.021 (3)	−0.024 (3)
Zn46	0.059 (8)	0.045 (7)	0.040 (5)	0.021 (5)	−0.003 (4)	0.023 (5)
Zn41	0.040 (4)	0.088 (7)	0.118 (11)	0.018 (4)	0.005 (5)	0.055 (8)
I401	0.0410 (16)	0.072 (3)	0.237 (9)	0.0054 (16)	0.007 (3)	0.057 (4)
I402	0.114 (6)	0.165 (8)	0.124 (6)	0.104 (5)	0.057 (4)	0.068 (5)
C840	0.08 (2)	0.16 (4)	0.11 (3)	0.08 (2)	0.027 (19)	0.04 (2)
C841	0.08 (2)	0.12 (3)	0.09 (2)	0.07 (2)	0.020 (18)	0.06 (2)
C842	0.09 (2)	0.14 (4)	0.11 (3)	0.07 (2)	0.03 (2)	0.06 (3)
C837	0.11 (3)	0.17 (4)	0.13 (3)	0.06 (3)	0.04 (2)	0.09 (3)
C838	0.12 (3)	0.19 (4)	0.12 (3)	0.08 (3)	0.04 (2)	0.08 (3)
C839	0.11 (3)	0.16 (4)	0.10 (2)	0.09 (3)	0.02 (2)	0.04 (3)
C816	0.14 (3)	0.19 (3)	0.11 (2)	0.05 (2)	0.00 (2)	0.07 (3)
C817	0.14 (3)	0.18 (3)	0.10 (2)	0.03 (2)	−0.01 (2)	0.05 (2)
C818	0.13 (3)	0.14 (3)	0.10 (2)	0.01 (2)	−0.02 (2)	0.03 (2)
C813	0.11 (2)	0.17 (3)	0.15 (3)	−0.04 (2)	−0.04 (2)	0.06 (3)
C814	0.11 (2)	0.18 (3)	0.21 (4)	−0.04 (3)	0.00 (3)	0.06 (3)
C815	0.14 (3)	0.20 (4)	0.19 (4)	0.00 (3)	0.03 (3)	0.07 (3)
Zn45	0.045 (4)	0.058 (4)	0.051 (5)	0.021 (3)	−0.002 (3)	−0.007 (3)
I410	0.0383 (13)	0.087 (4)	0.069 (3)	0.0209 (19)	−0.0026 (19)	−0.022 (2)
I409	0.104 (5)	0.081 (2)	0.059 (3)	0.037 (3)	−0.008 (2)	0.0108 (18)
C832	0.19 (4)	0.10 (2)	0.06 (2)	0.07 (3)	0.04 (2)	0.02 (2)
C833	0.20 (4)	0.09 (2)	0.07 (2)	0.08 (3)	0.05 (3)	0.04 (2)
C834	0.20 (5)	0.09 (3)	0.10 (3)	0.07 (3)	0.05 (3)	0.03 (2)
C835	0.21 (5)	0.09 (2)	0.10 (3)	0.04 (3)	0.02 (3)	0.02 (2)
C836	0.22 (5)	0.10 (2)	0.09 (3)	0.05 (3)	0.03 (3)	0.04 (2)
C831	0.20 (5)	0.11 (3)	0.08 (3)	0.04 (3)	0.02 (3)	0.03 (2)
C804	0.18 (3)	0.099 (18)	0.12 (2)	0.054 (18)	0.02 (2)	−0.008 (19)
C805	0.18 (3)	0.090 (18)	0.14 (2)	0.063 (16)	0.03 (2)	0.01 (2)
C806	0.18 (3)	0.052 (12)	0.11 (2)	0.040 (15)	0.03 (2)	0.000 (14)
C801	0.20 (3)	0.084 (17)	0.18 (3)	0.059 (17)	0.08 (3)	0.04 (2)
C802	0.20 (3)	0.055 (14)	0.17 (3)	0.039 (15)	0.04 (2)	0.003 (19)
C803	0.16 (3)	0.107 (18)	0.11 (2)	0.048 (18)	0.01 (2)	0.010 (19)
C336	0.037 (7)	0.095 (12)	0.079 (10)	0.019 (7)	0.008 (5)	−0.041 (8)
C335	0.030 (6)	0.121 (14)	0.078 (9)	0.022 (7)	0.008 (5)	−0.036 (8)
C349	0.116 (19)	0.088 (15)	0.090 (14)	0.064 (14)	0.042 (13)	0.015 (11)
C348	0.090 (17)	0.096 (15)	0.093 (15)	0.059 (14)	0.037 (13)	0.018 (12)

Geometric parameters (Å, º)

I304—Zn32	2.577 (7)	C14A—H14F	0.9900
I408—Zn44	2.534 (15)	C14A—H14G	0.9900
I407—Zn44	2.379 (17)	C14A—O1A	1.309 (19)
I303—Zn32	2.520 (7)	C438—H438	0.9500
I301—Zn31	2.540 (9)	C438—C439	1.37 (2)
I309—Zn35	2.523 (7)	C435—H435	0.9500
I302—Zn31	2.542 (8)	C435—C436	1.40 (3)
I306—Zn33	2.498 (10)	C354—H354	0.9500
Zn32—N307	2.062 (8)	C16A—H16F	0.9800
Zn32—N306	2.055 (8)	C16A—H16G	0.9800
Zn35—N319	2.066 (10)	C16A—H16H	0.9800
Zn35—N318	2.058 (11)	C436—H436	0.9500
Zn35—I310	2.547 (7)	C439—H439	0.9500
Zn44—N323^i	2.110 (16)	O1A—H1AA	0.8400
Zn44—N317	2.005 (17)	C15A—H15D	0.9800
Zn31—N311^ii	2.054 (10)	C15A—H15E	0.9800
Zn31—N301	2.079 (12)	C15A—H15F	0.9800
I305—Zn33	2.515 (12)	C13A—H13D	0.9800
Zn33—N312	2.121 (15)	C13A—H13E	0.9800
Zn33—N313	2.064 (16)	C13A—H13F	0.9800
N311—C330	1.344 (13)	I505—Zn53	2.487 (17)
N311—C329	1.327 (13)	Zn53—I506	2.520 (16)
N311—Zn41^iii	2.155 (19)	I405—Zn43	2.514 (14)
N311—Zn51	2.03 (8)	I406—Zn43	2.557 (14)
N307—C319	1.333 (11)	I403—Zn42	2.57 (2)
N307—C323	1.334 (12)	Zn42—I404	2.43 (2)
N307—Zn42	2.015 (19)	I308—Zn34	2.545 (6)
N307—Zn52	2.39 (6)	Zn34—I307	2.629 (8)
N322—C362	1.343 (10)	C13B—H13A	0.9800
N322—C361	1.320 (10)	C13B—H13B	0.9800
N321—C360	1.335 (10)	C13B—H13C	0.9800
N321—C361	1.348 (10)	C13B—C8B	1.52 (4)
N303—C307	1.321 (10)	C4B—C5B	1.3900
N303—C306	1.331 (10)	C4B—C3B	1.3900
N306—C318	1.333 (10)	C4B—C7B	1.461 (14)
N306—C314	1.340 (11)	C5B—C6B	1.3900
N306—Zn42	2.070 (17)	C5B—C14B	1.53 (3)
N306—Zn52	2.24 (6)	C6B—H6B	0.9500
N323—C365	1.308 (13)	C6B—C1B	1.3900
N323—C366	1.325 (13)	C1B—H1B	0.9500
N323—Zn34^iv	2.068 (9)	C1B—C2B	1.3900
N304—C307	1.340 (9)	C2B—H2B	0.9500
N304—C308	1.319 (10)	C2B—C3B	1.3900
N305—C312	1.355 (10)	C3B—C16B	1.55 (2)
N305—C311	1.306 (12)	C7B—C12B	1.3900
N305—Zn36^v	2.069 (7)	C7B—C8B	1.3900
N320—C362	1.324 (10)	C12B—C11B	1.3900
N320—C360	1.323 (10)	C12B—C15B	1.53 (2)
N319—C359	1.324 (11)	C11B—H11B	0.9500
N319—C355	1.333 (12)	C11B—C10B	1.3900
N319—Zn45	2.093 (17)	C10B—H10B	0.9500
N319—Zn55	2.02 (10)	C10B—C9B	1.3900
N319—Zn65	2.87 (8)	C9B—H9B	0.9500
N310—C326	1.359 (12)	C9B—C8B	1.3900
N310—C325	1.327 (11)	C16B—H16C	0.9800
N309—C324	1.339 (11)	C16B—H16D	0.9800
N309—C325	1.329 (11)	C16B—H16E	0.9800
N324—C368	1.331 (10)	C16B—H16A	0.9900
N324—C372	1.341 (12)	C16B—H16B	0.9900
N324—Zn36	2.087 (7)	C16B—O2B	1.34 (4)
N324—Zn46	2.042 (15)	C14B—H14C	0.9800
N308—C324	1.339 (11)	C14B—H14B	0.9800
N308—C326	1.322 (12)	C14B—H14A	0.9800
N315—C342	1.298 (11)	C14B—H14E	0.9900
N315—C343	1.336 (11)	C14B—H14D	0.9900
C316—C315	1.384 (11)	C14B—O1B	1.44 (3)
C316—C317	1.380 (11)	C15B—H15A	0.9800
C316—C308	1.483 (10)	C15B—H15B	0.9800
N302—C308	1.337 (10)	C15B—H15C	0.9800
N302—C306	1.370 (10)	O2B—H2BA	0.8400
N318—C350	1.296 (12)	Zn36—I312	2.499 (4)
N318—C354	1.361 (15)	Zn36—I311	2.569 (4)
N318—Zn45	2.085 (17)	C822—H82A	0.9900
N318—Zn55	2.37 (8)	C822—H82B	0.9900
N318—Zn65	2.61 (7)	C822—C823	1.532 (17)
N301—C301	1.343 (14)	C822—C821	1.542 (16)
N301—C305	1.362 (15)	C823—H82C	0.9900
N301—Zn41	1.98 (2)	C823—H82D	0.9900
C362—C370	1.502 (10)	C823—C824	1.534 (16)
C360—C357	1.491 (10)	C824—H82E	0.9900
N317—C347	1.303 (14)	C824—H82F	0.9900
N317—C438	1.32 (2)	C824—C819	1.531 (17)
N317—Zn34	2.094 (10)	C819—H81A	0.9900
N317—C348	1.334 (18)	C819—H81B	0.9900
C319—H319	0.9500	C819—C820	1.531 (17)
C319—C320	1.363 (12)	C820—H82G	0.9900
C363—C361	1.492 (11)	C820—H82H	0.9900
C363—C364	1.379 (12)	C820—C821	1.541 (16)
C363—C367	1.367 (13)	C821—H82I	0.9900
C307—C309	1.498 (11)	C821—H82J	0.9900
C313—H313	0.9500	I503—Zn52	2.50 (3)
C313—C312	1.371 (12)	Zn52—I504	2.55 (3)
C313—C309	1.381 (12)	O1B—H1BA	0.8400
C327—C328	1.370 (12)	C809—H80A	0.9900
C327—C325	1.488 (11)	C809—H80B	0.9900
C327—C331	1.400 (13)	C809—C810	1.526 (17)
N314—C344	1.328 (11)	C809—C808	1.517 (17)
N314—C342	1.377 (12)	C810—H81C	0.9900
C357—C358	1.403 (11)	C810—H81D	0.9900
C357—C356	1.382 (11)	C810—C811	1.510 (17)
C368—H368	0.9500	C811—H81E	0.9900
C368—C369	1.370 (11)	C811—H81F	0.9900
C320—H320	0.9500	C811—C812	1.515 (17)
C320—C321	1.392 (11)	C812—H81G	0.9900
N316—C344	1.317 (12)	C812—H81H	0.9900
N316—C343	1.307 (12)	C812—C807	1.510 (17)
C365—H365	0.9500	C807—H80C	0.9900
C365—C364	1.393 (12)	C807—H80D	0.9900
C318—H318	0.9500	C807—C808	1.509 (17)
C318—C317	1.377 (10)	C808—H80E	0.9900
C324—C321	1.499 (11)	C808—H80F	0.9900
C326—C334	1.466 (13)	C825—H82K	0.9900
C370—C369	1.385 (12)	C825—H82L	0.9900
C370—C371	1.364 (12)	C825—C826	1.524 (17)
C314—H314	0.9500	C825—C830	1.531 (17)
C314—C315	1.364 (11)	C826—H82M	0.9900
C369—H369	0.9500	C826—H82N	0.9900
C315—H315	0.9500	C826—C827	1.521 (17)
C328—H328	0.9500	C827—H82O	0.9900
C328—C329	1.393 (12)	C827—H82P	0.9900
C321—C322	1.388 (13)	C827—C828	1.520 (17)
N312—C332	1.287 (12)	C828—H82Q	0.9900
N312—C436	1.44 (2)	C828—H82R	0.9900
N312—Zn53	2.152 (16)	C828—C829	1.525 (16)
N312—Zn43	2.063 (17)	C829—H82S	0.9900
N312—C336	1.381 (15)	C829—H82T	0.9900
C330—H330	0.9500	C829—C830	1.526 (17)
C330—C331	1.397 (14)	C830—H83A	0.9900
C361—I501^vi	2.49 (4)	C830—H83B	0.9900
C359—H359	0.9500	I412—Zn46	2.667 (16)
C359—C358	1.370 (12)	I411—Zn46	2.335 (15)
N313—C341	1.349 (18)	Zn41—I401	2.56 (2)
N313—C337	1.363 (18)	Zn41—I402	2.514 (19)
N313—Zn53	2.288 (17)	I502—Zn51	2.68 (10)
N313—Zn43	2.109 (18)	I501—Zn51	2.22 (10)
C333—H333	0.9500	C840—H84A	0.9900
C333—C332	1.388 (13)	C840—H84B	0.9900
C333—C334	1.341 (13)	C840—C841	1.543 (18)
C317—H317	0.9500	C840—C839	1.535 (18)
C312—H312	0.9500	C841—H84C	0.9900
C352—C344	1.506 (13)	C841—H84D	0.9900
C352—C351	1.342 (14)	C841—C842	1.541 (17)
C352—C353	1.377 (15)	C842—H84E	0.9900
C329—H329	0.9500	C842—H84F	0.9900
C310—H310	0.9500	C842—C837	1.540 (18)
C310—C311	1.384 (14)	C837—H83C	0.9900
C310—C309	1.383 (11)	C837—H83D	0.9900
C306—C303	1.465 (12)	C837—C838	1.539 (18)
C303—C302	1.382 (12)	C838—H83E	0.9900
C303—C304	1.399 (13)	C838—H83F	0.9900
C311—H311	0.9500	C838—C839	1.538 (18)
C364—H364	0.9500	C839—H83G	0.9900
C358—H358	0.9500	C839—H83H	0.9900
C356—H356	0.9500	C816—H81I	0.9900
C356—C355	1.398 (13)	C816—H81J	0.9900
C332—H332	0.9500	C816—C817	1.510 (17)
C372—H372	0.9500	C816—C815	1.536 (17)
C372—C371	1.398 (13)	C817—H81K	0.9900
C355—H355	0.9500	C817—H81L	0.9900
C302—H302	0.9500	C817—C818	1.505 (17)
C302—C301	1.350 (13)	C818—H81M	0.9900
C334—C435	1.45 (2)	C818—H81N	0.9900
C334—C335	1.436 (15)	C818—C813	1.535 (17)
C367—H367	0.9500	C813—H81O	0.9900
C367—C366	1.417 (14)	C813—H81P	0.9900
C339—C342	1.491 (11)	C813—C814	1.542 (17)
C339—C340	1.360 (15)	C814—H81Q	0.9900
C339—C338	1.378 (16)	C814—H81R	0.9900
C301—H301	0.9500	C814—C815	1.537 (18)
C343—C345	1.486 (14)	C815—H81S	0.9900
C331—H331	0.9500	C815—H81T	0.9900
C371—H371	0.9500	Zn45—I410	2.569 (14)
C340—H340	0.9500	Zn45—I409	2.526 (14)
C340—C341	1.398 (14)	I509—Zn55	2.60 (9)
C351—H351	0.9500	I510—Zn55	2.47 (9)
C351—C350	1.367 (15)	Zn65—I609	2.52 (2)
C322—H322	0.9500	Zn65—I610	2.57 (2)
C322—C323	1.362 (13)	C832—H83I	0.9900
C366—H366	0.9500	C832—H83J	0.9900
C323—H323	0.9500	C832—C833	1.533 (18)
C345—C346	1.380 (16)	C832—C831	1.533 (18)
C345—C439	1.44 (2)	C833—H83K	0.9900
C345—C349	1.453 (17)	C833—H83L	0.9900
C338—H338	0.9500	C833—C834	1.538 (18)
C338—C337	1.359 (16)	C834—H83M	0.9900
C7A—C12A	1.3900	C834—H83N	0.9900
C7A—C8A	1.3900	C834—C835	1.537 (18)
C7A—C4A	1.526 (10)	C835—H83O	0.9900
C12A—C11A	1.3900	C835—H83P	0.9900
C12A—C15A	1.513 (19)	C835—C836	1.534 (18)
C11A—H11A	0.9500	C836—H83Q	0.9900
C11A—C10A	1.3900	C836—H83R	0.9900
C10A—H10A	0.9500	C836—C831	1.536 (18)
C10A—C9A	1.3900	C831—H83S	0.9900
C9A—H9A	0.9500	C831—H83T	0.9900
C9A—C8A	1.3900	C804—H80G	0.9900
C8A—C13A	1.502 (16)	C804—H80H	0.9900
C305—H305	0.9500	C804—C805	1.506 (17)
C305—C304	1.346 (14)	C804—C803	1.523 (17)
C304—H304	0.9500	C805—H80I	0.9900
C350—H350	0.9500	C805—H80J	0.9900
C341—H341	0.9500	C805—C806	1.509 (17)
C337—H337	0.9500	C806—H80K	0.9900
C346—H346	0.9500	C806—H80L	0.9900
C346—C347	1.342 (16)	C806—C801	1.503 (17)
C4A—C5A	1.3900	C801—H80M	0.9900
C4A—C3A	1.3900	C801—H80N	0.9900
C5A—C6A	1.3900	C801—C802	1.512 (17)
C5A—C14A	1.467 (13)	C802—H80O	0.9900
C6A—H6A	0.9500	C802—H80P	0.9900
C6A—C1A	1.3900	C802—C803	1.504 (17)
C1A—H1A	0.9500	C803—H80Q	0.9900
C1A—C2A	1.3900	C803—H80R	0.9900
C2A—H2A	0.9500	C336—H336	0.9500
C2A—C3A	1.3900	C336—C335	1.381 (19)
C3A—C16A	1.561 (16)	C335—H335	0.9500
C347—H347	0.9500	C349—H349	0.9500
C353—H353	0.9500	C349—C348	1.38 (2)
C353—C354	1.345 (19)	C348—H348	0.9500
I303—Zn32—I304	121.3 (2)	N313—Zn53—I505	93.4 (6)
N307—Zn32—I304	107.3 (3)	N313—Zn53—I506	123.0 (7)
N307—Zn32—I303	107.4 (3)	I505—Zn53—I506	127.6 (7)
N306—Zn32—I304	108.0 (3)	N312—Zn43—N313	99.6 (8)
N306—Zn32—I303	108.9 (3)	N312—Zn43—I405	111.7 (6)
N306—Zn32—N307	102.4 (3)	N312—Zn43—I406	100.4 (6)
I309—Zn35—I310	126.6 (4)	N313—Zn43—I405	115.4 (7)
N319—Zn35—I309	103.8 (4)	N313—Zn43—I406	100.2 (6)
N319—Zn35—I310	108.0 (4)	I405—Zn43—I406	125.6 (7)
N318—Zn35—I309	105.9 (4)	N307—Zn42—N306	103.5 (7)
N318—Zn35—N319	104.5 (5)	N307—Zn42—I403	112.8 (10)
N318—Zn35—I310	106.1 (4)	N307—Zn42—I404	103.6 (9)
I407—Zn44—I408	117.4 (7)	N306—Zn42—I403	103.8 (8)
N323^i—Zn44—I408	100.5 (7)	N306—Zn42—I404	103.9 (9)
N323^i—Zn44—I407	115.3 (7)	I404—Zn42—I403	126.7 (7)
N317—Zn44—I408	102.8 (7)	N323^i—Zn34—N317	104.5 (4)
N317—Zn44—I407	113.0 (8)	N323^i—Zn34—I308	107.5 (4)
N317—Zn44—N323^i	106.2 (7)	N323^i—Zn34—I307	107.2 (3)
I301—Zn31—I302	124.0 (3)	N317—Zn34—I308	107.0 (3)
N311^ii—Zn31—I301	108.5 (4)	N317—Zn34—I307	102.3 (3)
N311^ii—Zn31—I302	107.8 (4)	I308—Zn34—I307	126.4 (3)
N311^ii—Zn31—N301	102.8 (4)	H13A—C13B—H13B	109.5
N301—Zn31—I301	104.2 (4)	H13A—C13B—H13C	109.5
N301—Zn31—I302	107.6 (5)	H13B—C13B—H13C	109.5
I306—Zn33—I305	124.3 (5)	C8B—C13B—H13A	109.5
N312—Zn33—I306	104.9 (6)	C8B—C13B—H13B	109.5
N312—Zn33—I305	109.4 (5)	C8B—C13B—H13C	109.5
N313—Zn33—I306	110.9 (6)	C5B—C4B—C3B	120.0
N313—Zn33—I305	105.3 (6)	C5B—C4B—C7B	123.5 (11)
N313—Zn33—N312	99.2 (6)	C3B—C4B—C7B	116.4 (11)
C330—N311—Zn31^iii	117.2 (7)	C4B—C5B—C6B	120.0
C330—N311—Zn41^iii	125.5 (8)	C4B—C5B—C14B	119.6 (13)
C330—N311—Zn51	118 (3)	C6B—C5B—C14B	120.0 (13)
C329—N311—Zn31^iii	123.6 (7)	C5B—C6B—H6B	120.0
C329—N311—C330	119.2 (8)	C1B—C6B—C5B	120.0
C329—N311—Zn41^iii	115.2 (8)	C1B—C6B—H6B	120.0
C329—N311—Zn51	115 (3)	C6B—C1B—H1B	120.0
C319—N307—Zn32	120.7 (6)	C6B—C1B—C2B	120.0
C319—N307—C323	116.8 (7)	C2B—C1B—H1B	120.0
C319—N307—Zn42	123.7 (7)	C1B—C2B—H2B	120.0
C319—N307—Zn52	105.4 (11)	C1B—C2B—C3B	120.0
C323—N307—Zn32	122.5 (6)	C3B—C2B—H2B	120.0
C323—N307—Zn42	119.5 (8)	C4B—C3B—C16B	121.5 (12)
C323—N307—Zn52	134.9 (13)	C2B—C3B—C4B	120.0
C361—N322—C362	115.3 (7)	C2B—C3B—C16B	118.5 (12)
C360—N321—C361	113.5 (6)	C12B—C7B—C4B	119.4 (11)
C307—N303—C306	115.6 (6)	C12B—C7B—C8B	120.0
C318—N306—Zn32	120.4 (6)	C8B—C7B—C4B	120.5 (11)
C318—N306—C314	118.4 (6)	C7B—C12B—C15B	119.2 (15)
C318—N306—Zn42	124.6 (8)	C11B—C12B—C7B	120.0
C318—N306—Zn52	98.9 (14)	C11B—C12B—C15B	120.8 (15)
C314—N306—Zn32	121.2 (5)	C12B—C11B—H11B	120.0
C314—N306—Zn42	117.0 (8)	C12B—C11B—C10B	120.0
C314—N306—Zn52	142.2 (15)	C10B—C11B—H11B	120.0
C365—N323—Zn44^iv	119.3 (8)	C11B—C10B—H10B	120.0
C365—N323—C366	118.9 (8)	C11B—C10B—C9B	120.0
C365—N323—Zn34^iv	125.5 (6)	C9B—C10B—H10B	120.0
C366—N323—Zn44^iv	121.6 (8)	C10B—C9B—H9B	120.0
C366—N323—Zn34^iv	115.5 (7)	C8B—C9B—C10B	120.0
C308—N304—C307	114.6 (6)	C8B—C9B—H9B	120.0
C312—N305—Zn36^v	124.5 (6)	C7B—C8B—C13B	118.8 (14)
C311—N305—C312	117.1 (7)	C9B—C8B—C13B	121.2 (14)
C311—N305—Zn36^v	118.2 (5)	C9B—C8B—C7B	120.0
C360—N320—C362	114.1 (7)	C3B—C16B—H16C	109.5
C359—N319—Zn35	120.6 (6)	C3B—C16B—H16D	109.5
C359—N319—C355	118.0 (7)	C3B—C16B—H16E	109.5
C359—N319—Zn45	127.0 (7)	C3B—C16B—H16A	105.5
C359—N319—Zn55	107 (2)	C3B—C16B—H16B	105.5
C359—N319—Zn65	129.0 (13)	H16C—C16B—H16D	109.5
C355—N319—Zn35	121.2 (6)	H16C—C16B—H16E	109.5
C355—N319—Zn45	113.9 (7)	H16D—C16B—H16E	109.5
C355—N319—Zn55	135 (2)	H16A—C16B—H16B	106.1
C355—N319—Zn65	106.4 (11)	O2B—C16B—C3B	127 (3)
C325—N310—C326	113.8 (7)	O2B—C16B—H16A	105.5
C325—N309—C324	113.7 (7)	O2B—C16B—H16B	105.5
C368—N324—C372	119.0 (7)	C5B—C14B—H14C	109.5
C368—N324—Zn36	124.8 (5)	C5B—C14B—H14B	109.5
C368—N324—Zn46	126.1 (7)	C5B—C14B—H14A	109.5
C372—N324—Zn36	116.0 (6)	C5B—C14B—H14E	110.5
C372—N324—Zn46	114.5 (7)	C5B—C14B—H14D	110.5
C326—N308—C324	114.4 (7)	H14C—C14B—H14B	109.5
C342—N315—C343	114.2 (7)	H14C—C14B—H14A	109.5
C315—C316—C308	121.3 (7)	H14B—C14B—H14A	109.5
C317—C316—C315	118.5 (7)	H14E—C14B—H14D	108.7
C317—C316—C308	120.1 (6)	O1B—C14B—C5B	106 (3)
C308—N302—C306	112.9 (6)	O1B—C14B—H14E	110.5
C350—N318—Zn35	128.6 (7)	O1B—C14B—H14D	110.5
C350—N318—C354	116.2 (9)	C12B—C15B—H15A	109.5
C350—N318—Zn45	119.4 (8)	C12B—C15B—H15B	109.5
C350—N318—Zn55	138 (2)	C12B—C15B—H15C	109.5
C350—N318—Zn65	101.7 (13)	H15A—C15B—H15B	109.5
C354—N318—Zn35	115.2 (7)	H15A—C15B—H15C	109.5
C354—N318—Zn45	124.4 (7)	H15B—C15B—H15C	109.5
C354—N318—Zn55	106 (2)	C16B—O2B—H2BA	109.5
C354—N318—Zn65	140.0 (12)	N305^vii—Zn36—N324	97.7 (3)
C301—N301—Zn31	126.9 (7)	N305^vii—Zn36—I312	105.9 (2)
C301—N301—C305	115.7 (8)	N305^vii—Zn36—I311	109.3 (2)
C301—N301—Zn41	118.1 (8)	N324—Zn36—I312	109.2 (2)
C305—N301—Zn31	117.4 (8)	N324—Zn36—I311	104.8 (3)
C305—N301—Zn41	126.2 (9)	I312—Zn36—I311	126.31 (15)
N322—C362—C370	115.8 (7)	H82A—C822—H82B	108.3
N320—C362—N322	125.1 (7)	C823—C822—H82A	109.9
N320—C362—C370	119.1 (7)	C823—C822—H82B	109.9
N321—C360—C357	116.1 (7)	C823—C822—C821	109 (2)
N320—C360—N321	126.8 (7)	C821—C822—H82A	109.9
N320—C360—C357	117.1 (7)	C821—C822—H82B	109.9
C347—N317—Zn44	118.0 (9)	C822—C823—H82C	109.3
C347—N317—C438	113.6 (15)	C822—C823—H82D	109.3
C347—N317—Zn34	123.6 (8)	C822—C823—C824	111.6 (18)
C347—N317—C348	118.8 (11)	H82C—C823—H82D	108.0
C438—N317—Zn44	123.5 (13)	C824—C823—H82C	109.3
C348—N317—Zn34	116.5 (9)	C824—C823—H82D	109.3
N307—C319—H319	117.8	C823—C824—H82E	109.0
N307—C319—C320	124.5 (8)	C823—C824—H82F	109.0
C320—C319—H319	117.8	H82E—C824—H82F	107.8
C364—C363—C361	123.3 (8)	C819—C824—C823	112.8 (19)
C367—C363—C361	117.5 (7)	C819—C824—H82E	109.0
C367—C363—C364	119.2 (8)	C819—C824—H82F	109.0
N303—C307—N304	125.2 (7)	C824—C819—H81A	109.0
N303—C307—C309	118.2 (6)	C824—C819—H81B	109.0
N304—C307—C309	116.6 (7)	C824—C819—C820	112.9 (19)
C312—C313—H313	120.3	H81A—C819—H81B	107.8
C312—C313—C309	119.4 (7)	C820—C819—H81A	109.0
C309—C313—H313	120.3	C820—C819—H81B	109.0
C328—C327—C325	122.3 (8)	C819—C820—H82G	109.0
C328—C327—C331	118.4 (8)	C819—C820—H82H	109.0
C331—C327—C325	119.2 (8)	C819—C820—C821	113.0 (18)
C344—N314—C342	112.4 (8)	H82G—C820—H82H	107.8
C358—C357—C360	119.7 (7)	C821—C820—H82G	109.0
C356—C357—C360	122.6 (7)	C821—C820—H82H	109.0
C356—C357—C358	117.7 (7)	C822—C821—H82I	109.2
N324—C368—H368	118.4	C822—C821—H82J	109.2
N324—C368—C369	123.2 (7)	C820—C821—C822	111.9 (18)
C369—C368—H368	118.4	C820—C821—H82I	109.2
C319—C320—H320	121.0	C820—C821—H82J	109.2
C319—C320—C321	117.9 (8)	H82I—C821—H82J	107.9
C321—C320—H320	121.0	N307—Zn52—I503	88.0 (18)
C343—N316—C344	114.7 (8)	N307—Zn52—I504	121 (3)
N323—C365—H365	118.1	N306—Zn52—N307	87.6 (17)
N323—C365—C364	123.8 (8)	N306—Zn52—I503	95.5 (17)
C364—C365—H365	118.1	N306—Zn52—I504	134 (3)
N306—C318—H318	119.2	I503—Zn52—I504	119 (2)
N306—C318—C317	121.5 (7)	C14B—O1B—H1BA	109.5
C317—C318—H318	119.2	H80A—C809—H80B	108.4
N309—C324—N308	126.0 (7)	C810—C809—H80A	110.0
N309—C324—C321	117.4 (7)	C810—C809—H80B	110.0
N308—C324—C321	116.6 (7)	C808—C809—H80A	110.0
N310—C326—C334	117.6 (8)	C808—C809—H80B	110.0
N308—C326—N310	125.3 (8)	C808—C809—C810	108 (2)
N308—C326—C334	117.0 (8)	C809—C810—H81C	109.3
C369—C370—C362	120.9 (7)	C809—C810—H81D	109.3
C371—C370—C362	118.9 (7)	H81C—C810—H81D	108.0
C371—C370—C369	120.2 (7)	C811—C810—C809	112 (2)
N306—C314—H314	118.3	C811—C810—H81C	109.3
N306—C314—C315	123.3 (7)	C811—C810—H81D	109.3
C315—C314—H314	118.3	C810—C811—H81E	109.2
C368—C369—C370	117.7 (7)	C810—C811—H81F	109.2
C368—C369—H369	121.1	C810—C811—C812	112 (2)
C370—C369—H369	121.1	H81E—C811—H81F	107.9
C316—C315—H315	120.8	C812—C811—H81E	109.2
C314—C315—C316	118.4 (8)	C812—C811—H81F	109.2
C314—C315—H315	120.8	C811—C812—H81G	109.1
C327—C328—H328	120.1	C811—C812—H81H	109.1
C327—C328—C329	119.7 (9)	H81G—C812—H81H	107.9
C329—C328—H328	120.1	C807—C812—C811	112 (2)
C320—C321—C324	122.3 (7)	C807—C812—H81G	109.1
C322—C321—C320	118.3 (8)	C807—C812—H81H	109.1
C322—C321—C324	119.3 (7)	C812—C807—H80C	108.4
C332—N312—Zn33	122.7 (7)	C812—C807—H80D	108.4
C332—N312—C436	110.6 (12)	H80C—C807—H80D	107.4
C332—N312—Zn53	121.8 (7)	C808—C807—C812	116 (2)
C332—N312—Zn43	119.6 (8)	C808—C807—H80C	108.4
C332—N312—C336	119.2 (9)	C808—C807—H80D	108.4
N311—C330—H330	119.1	C809—C808—H80E	109.1
N311—C330—C331	121.7 (9)	C809—C808—H80F	109.1
C331—C330—H330	119.1	C807—C808—C809	112 (2)
N322—C361—N321	124.9 (7)	C807—C808—H80E	109.1
N322—C361—C363	116.5 (7)	C807—C808—H80F	109.1
N322—C361—I501^vi	80.7 (10)	H80E—C808—H80F	107.8
N321—C361—C363	118.6 (7)	H82K—C825—H82L	108.0
N321—C361—I501^vi	83.2 (11)	C826—C825—H82K	109.5
C363—C361—I501^vi	107.9 (11)	C826—C825—H82L	109.5
N319—C359—H359	118.3	C826—C825—C830	111 (2)
N319—C359—C358	123.4 (8)	C830—C825—H82K	109.5
C358—C359—H359	118.3	C830—C825—H82L	109.5
C341—N313—Zn33	118.2 (10)	C825—C826—H82M	108.6
C341—N313—C337	119.0 (9)	C825—C826—H82N	108.6
C341—N313—Zn53	102.0 (9)	H82M—C826—H82N	107.6
C341—N313—Zn43	131.6 (10)	C827—C826—C825	115 (2)
C337—N313—Zn33	122.6 (9)	C827—C826—H82M	108.6
C337—N313—Zn53	138.2 (9)	C827—C826—H82N	108.6
C337—N313—Zn43	109.1 (9)	C826—C827—H82O	107.9
C332—C333—H333	119.8	C826—C827—H82P	107.9
C334—C333—H333	119.8	H82O—C827—H82P	107.2
C334—C333—C332	120.3 (8)	C828—C827—C826	118 (2)
C316—C317—H317	120.1	C828—C827—H82O	107.9
C318—C317—C316	119.8 (7)	C828—C827—H82P	107.9
C318—C317—H317	120.1	C827—C828—H82Q	108.7
N305—C312—C313	122.5 (8)	C827—C828—H82R	108.7
N305—C312—H312	118.7	C827—C828—C829	114 (2)
C313—C312—H312	118.7	H82Q—C828—H82R	107.6
C351—C352—C344	123.2 (8)	C829—C828—H82Q	108.7
C351—C352—C353	117.6 (9)	C829—C828—H82R	108.7
C353—C352—C344	119.2 (10)	C828—C829—H82S	109.4
N311—C329—C328	122.1 (9)	C828—C829—H82T	109.4
N311—C329—H329	118.9	C828—C829—C830	111.3 (19)
C328—C329—H329	118.9	H82S—C829—H82T	108.0
C311—C310—H310	121.0	C830—C829—H82S	109.4
C309—C310—H310	121.0	C830—C829—H82T	109.4
C309—C310—C311	117.9 (9)	C825—C830—H83A	108.5
N304—C308—C316	117.1 (6)	C825—C830—H83B	108.5
N304—C308—N302	126.9 (6)	C829—C830—C825	115 (2)
N302—C308—C316	116.0 (6)	C829—C830—H83A	108.5
N303—C306—N302	124.8 (7)	C829—C830—H83B	108.5
N303—C306—C303	118.8 (6)	H83A—C830—H83B	107.5
N302—C306—C303	116.4 (7)	N305^vii—Zn46—I412	101.1 (5)
C302—C303—C306	121.8 (8)	N305^vii—Zn46—I411	104.8 (7)
C302—C303—C304	115.8 (8)	N324—Zn46—N305^vii	98.5 (6)
C304—C303—C306	122.4 (7)	N324—Zn46—I412	105.9 (6)
N310—C325—N309	126.5 (7)	N324—Zn46—I411	107.1 (6)
N310—C325—C327	115.9 (7)	I411—Zn46—I412	133.9 (7)
N309—C325—C327	117.6 (7)	N311^ii—Zn41—I401	109.2 (8)
N305—C311—C310	124.6 (8)	N311^ii—Zn41—I402	101.4 (7)
N305—C311—H311	117.7	N301—Zn41—N311^ii	102.9 (8)
C310—C311—H311	117.7	N301—Zn41—I401	116.1 (8)
C363—C364—C365	117.8 (8)	N301—Zn41—I402	102.0 (9)
C363—C364—H364	121.1	I402—Zn41—I401	122.7 (8)
C365—C364—H364	121.1	N311—Zn51—I502	108 (4)
C357—C358—H358	120.3	N311—Zn51—I501	123 (4)
C359—C358—C357	119.3 (7)	I501—Zn51—I502	121 (4)
C359—C358—H358	120.3	H84A—C840—H84B	108.2
C357—C356—H356	120.7	C841—C840—H84A	109.7
C357—C356—C355	118.7 (8)	C841—C840—H84B	109.7
C355—C356—H356	120.7	C839—C840—H84A	109.7
C313—C309—C307	122.1 (7)	C839—C840—H84B	109.7
C313—C309—C310	118.4 (8)	C839—C840—C841	110 (3)
C310—C309—C307	119.5 (8)	C840—C841—H84C	110.0
N312—C332—C333	123.5 (8)	C840—C841—H84D	110.0
N312—C332—H332	118.3	H84C—C841—H84D	108.4
C333—C332—H332	118.3	C842—C841—C840	108 (2)
N324—C372—H372	119.5	C842—C841—H84C	110.0
N324—C372—C371	121.0 (8)	C842—C841—H84D	110.0
C371—C372—H372	119.5	C841—C842—H84E	110.1
N319—C355—C356	123.0 (8)	C841—C842—H84F	110.1
N319—C355—H355	118.5	H84E—C842—H84F	108.4
C356—C355—H355	118.5	C837—C842—C841	108 (2)
C303—C302—H302	119.7	C837—C842—H84E	110.1
C301—C302—C303	120.6 (9)	C837—C842—H84F	110.1
C301—C302—H302	119.7	C842—C837—H83C	109.7
C333—C334—C326	123.8 (8)	C842—C837—H83D	109.7
C333—C334—C435	112.7 (12)	H83C—C837—H83D	108.2
C333—C334—C335	115.2 (10)	C838—C837—C842	110 (2)
C435—C334—C326	115.4 (12)	C838—C837—H83C	109.7
C335—C334—C326	119.6 (9)	C838—C837—H83D	109.7
N314—C344—C352	116.5 (8)	C837—C838—H83E	109.5
N316—C344—N314	126.5 (8)	C837—C838—H83F	109.5
N316—C344—C352	116.9 (7)	H83E—C838—H83F	108.1
C363—C367—H367	120.6	C839—C838—C837	111 (3)
C363—C367—C366	118.9 (9)	C839—C838—H83E	109.5
C366—C367—H367	120.6	C839—C838—H83F	109.5
C340—C339—C342	121.7 (9)	C840—C839—C838	110 (2)
C340—C339—C338	119.9 (9)	C840—C839—H83G	109.7
C338—C339—C342	118.4 (10)	C840—C839—H83H	109.7
N315—C342—N314	125.8 (7)	C838—C839—H83G	109.7
N315—C342—C339	118.4 (8)	C838—C839—H83H	109.7
N314—C342—C339	115.7 (8)	H83G—C839—H83H	108.2
N301—C301—C302	123.9 (9)	H81I—C816—H81J	107.7
N301—C301—H301	118.0	C817—C816—H81I	108.8
C302—C301—H301	118.0	C817—C816—H81J	108.8
N315—C343—C345	116.4 (8)	C817—C816—C815	114 (2)
N316—C343—N315	126.2 (9)	C815—C816—H81I	108.8
N316—C343—C345	117.4 (8)	C815—C816—H81J	108.8
C327—C331—H331	120.6	C816—C817—H81K	108.0
C330—C331—C327	118.8 (9)	C816—C817—H81L	108.0
C330—C331—H331	120.6	H81K—C817—H81L	107.2
C370—C371—C372	118.7 (8)	C818—C817—C816	117 (2)
C370—C371—H371	120.7	C818—C817—H81K	108.0
C372—C371—H371	120.7	C818—C817—H81L	108.0
C339—C340—H340	120.7	C817—C818—H81M	109.0
C339—C340—C341	118.7 (11)	C817—C818—H81N	109.0
C341—C340—H340	120.7	C817—C818—C813	113.0 (19)
C352—C351—H351	119.8	H81M—C818—H81N	107.8
C352—C351—C350	120.3 (8)	C813—C818—H81M	109.0
C350—C351—H351	119.8	C813—C818—H81N	109.0
C321—C322—H322	120.6	C818—C813—H81O	109.6
C323—C322—C321	118.8 (8)	C818—C813—H81P	109.6
C323—C322—H322	120.6	C818—C813—C814	110 (2)
N323—C366—C367	121.3 (10)	H81O—C813—H81P	108.2
N323—C366—H366	119.3	C814—C813—H81O	109.6
C367—C366—H366	119.3	C814—C813—H81P	109.6
N307—C323—C322	123.6 (8)	C813—C814—H81Q	109.8
N307—C323—H323	118.2	C813—C814—H81R	109.8
C322—C323—H323	118.2	H81Q—C814—H81R	108.2
C346—C345—C343	123.4 (9)	C815—C814—C813	110 (2)
C346—C345—C439	109.9 (15)	C815—C814—H81Q	109.8
C346—C345—C349	115.7 (11)	C815—C814—H81R	109.8
C439—C345—C343	122.5 (13)	C816—C815—C814	112 (2)
C349—C345—C343	120.1 (11)	C816—C815—H81S	109.3
C339—C338—H338	120.0	C816—C815—H81T	109.3
C337—C338—C339	120.1 (13)	C814—C815—H81S	109.3
C337—C338—H338	120.0	C814—C815—H81T	109.3
C12A—C7A—C8A	120.0	H81S—C815—H81T	107.9
C12A—C7A—C4A	119.7 (7)	N319—Zn45—I410	101.4 (6)
C8A—C7A—C4A	120.3 (7)	N319—Zn45—I409	112.4 (7)
C7A—C12A—C11A	120.0	N318—Zn45—N319	102.6 (7)
C7A—C12A—C15A	121.0 (9)	N318—Zn45—I410	102.2 (6)
C11A—C12A—C15A	119.0 (9)	N318—Zn45—I409	111.9 (7)
C12A—C11A—H11A	120.0	I409—Zn45—I410	123.7 (7)
C10A—C11A—C12A	120.0	N319—Zn55—N318	95 (3)
C10A—C11A—H11A	120.0	N319—Zn55—I509	101 (4)
C11A—C10A—H10A	120.0	N319—Zn55—I510	116 (4)
C11A—C10A—C9A	120.0	N318—Zn55—I509	99 (3)
C9A—C10A—H10A	120.0	N318—Zn55—I510	99 (3)
C10A—C9A—H9A	120.0	I510—Zn55—I509	137 (4)
C8A—C9A—C10A	120.0	N318—Zn65—N319	72.9 (15)
C8A—C9A—H9A	120.0	I609—Zn65—N319	130 (3)
C7A—C8A—C13A	120.9 (9)	I609—Zn65—N318	132 (3)
C9A—C8A—C7A	120.0	I609—Zn65—I610	125 (3)
C9A—C8A—C13A	119.0 (9)	I610—Zn65—N319	84 (2)
N301—C305—H305	118.4	I610—Zn65—N318	94.7 (19)
C304—C305—N301	123.1 (10)	H83I—C832—H83J	108.2
C304—C305—H305	118.4	C833—C832—H83I	109.7
C303—C304—H304	119.7	C833—C832—H83J	109.7
C305—C304—C303	120.6 (9)	C833—C832—C831	110 (3)
C305—C304—H304	119.7	C831—C832—H83I	109.7
N318—C350—C351	123.5 (10)	C831—C832—H83J	109.7
N318—C350—H350	118.3	C832—C833—H83K	109.7
C351—C350—H350	118.3	C832—C833—H83L	109.7
N313—C341—C340	121.3 (12)	C832—C833—C834	110 (2)
N313—C341—H341	119.3	H83K—C833—H83L	108.2
C340—C341—H341	119.3	C834—C833—H83K	109.7
N313—C337—H337	119.5	C834—C833—H83L	109.7
C338—C337—N313	121.0 (13)	C833—C834—H83M	109.8
C338—C337—H337	119.5	C833—C834—H83N	109.8
C345—C346—H346	119.2	H83M—C834—H83N	108.3
C347—C346—C345	121.6 (10)	C835—C834—C833	109 (2)
C347—C346—H346	119.2	C835—C834—H83M	109.8
C5A—C4A—C7A	119.9 (6)	C835—C834—H83N	109.8
C5A—C4A—C3A	120.0	C834—C835—H83O	109.8
C3A—C4A—C7A	119.8 (6)	C834—C835—H83P	109.8
C4A—C5A—C14A	118.8 (7)	H83O—C835—H83P	108.2
C6A—C5A—C4A	120.0	C836—C835—C834	109 (3)
C6A—C5A—C14A	121.2 (7)	C836—C835—H83O	109.8
C5A—C6A—H6A	120.0	C836—C835—H83P	109.8
C1A—C6A—C5A	120.0	C835—C836—H83Q	109.4
C1A—C6A—H6A	120.0	C835—C836—H83R	109.4
C6A—C1A—H1A	120.0	C835—C836—C831	111 (3)
C6A—C1A—C2A	120.0	H83Q—C836—H83R	108.0
C2A—C1A—H1A	120.0	C831—C836—H83Q	109.4
C1A—C2A—H2A	120.0	C831—C836—H83R	109.4
C3A—C2A—C1A	120.0	C832—C831—C836	110 (2)
C3A—C2A—H2A	120.0	C832—C831—H83S	109.7
C4A—C3A—C16A	122.0 (8)	C832—C831—H83T	109.7
C2A—C3A—C4A	120.0	C836—C831—H83S	109.7
C2A—C3A—C16A	117.8 (8)	C836—C831—H83T	109.7
N317—C347—C346	122.9 (10)	H83S—C831—H83T	108.2
N317—C347—H347	118.5	H80G—C804—H80H	108.1
C346—C347—H347	118.5	C805—C804—H80G	109.6
C352—C353—H353	120.4	C805—C804—H80H	109.6
C354—C353—C352	119.1 (12)	C805—C804—C803	110 (2)
C354—C353—H353	120.4	C803—C804—H80G	109.6
C5A—C14A—H14F	108.8	C803—C804—H80H	109.6
C5A—C14A—H14G	108.8	C804—C805—H80I	109.3
H14F—C14A—H14G	107.6	C804—C805—H80J	109.3
O1A—C14A—C5A	114.0 (13)	C804—C805—C806	112 (2)
O1A—C14A—H14F	108.8	H80I—C805—H80J	107.9
O1A—C14A—H14G	108.8	C806—C805—H80I	109.3
N317—C438—H438	118.5	C806—C805—H80J	109.3
N317—C438—C439	123 (2)	C805—C806—H80K	109.5
C439—C438—H438	118.5	C805—C806—H80L	109.5
C334—C435—H435	123.5	H80K—C806—H80L	108.1
C436—C435—C334	113 (2)	C801—C806—C805	111 (2)
C436—C435—H435	123.5	C801—C806—H80K	109.5
N318—C354—H354	118.5	C801—C806—H80L	109.5
C353—C354—N318	123.1 (11)	C806—C801—H80M	109.3
C353—C354—H354	118.5	C806—C801—H80N	109.3
C3A—C16A—H16F	109.5	C806—C801—C802	112 (2)
C3A—C16A—H16G	109.5	H80M—C801—H80N	107.9
C3A—C16A—H16H	109.5	C802—C801—H80M	109.3
H16F—C16A—H16G	109.5	C802—C801—H80N	109.3
H16F—C16A—H16H	109.5	C801—C802—H80O	108.4
H16G—C16A—H16H	109.5	C801—C802—H80P	108.4
N312—C436—H436	118.3	H80O—C802—H80P	107.5
C435—C436—N312	123 (2)	C803—C802—C801	115 (2)
C435—C436—H436	118.3	C803—C802—H80O	108.4
C345—C439—H439	120.9	C803—C802—H80P	108.4
C438—C439—C345	118 (2)	C804—C803—H80Q	108.9
C438—C439—H439	120.9	C804—C803—H80R	108.9
C14A—O1A—H1AA	109.5	C802—C803—C804	113 (2)
C12A—C15A—H15D	109.5	C802—C803—H80Q	108.9
C12A—C15A—H15E	109.5	C802—C803—H80R	108.9
C12A—C15A—H15F	109.5	H80Q—C803—H80R	107.7
H15D—C15A—H15E	109.5	N312—C336—H336	121.0
H15D—C15A—H15F	109.5	C335—C336—N312	117.9 (11)
H15E—C15A—H15F	109.5	C335—C336—H336	121.0
C8A—C13A—H13D	109.5	C334—C335—H335	119.3
C8A—C13A—H13E	109.5	C336—C335—C334	121.5 (11)
C8A—C13A—H13F	109.5	C336—C335—H335	119.3
H13D—C13A—H13E	109.5	C345—C349—H349	121.7
H13D—C13A—H13F	109.5	C348—C349—C345	116.6 (15)
H13E—C13A—H13F	109.5	C348—C349—H349	121.7
N312—Zn53—N313	91.7 (6)	N317—C348—C349	123.4 (15)
N312—Zn53—I505	96.7 (7)	N317—C348—H348	118.3
N312—Zn53—I506	116.1 (6)	C349—C348—H348	118.3
Zn32—N307—C319—C320	−179.3 (7)	C343—C345—C439—C438	−179 (2)
Zn32—N307—C323—C322	179.5 (9)	C343—C345—C349—C348	179.7 (17)
Zn32—N306—C318—C317	−179.9 (6)	C331—C327—C328—C329	0.2 (14)
Zn32—N306—C314—C315	−177.6 (8)	C331—C327—C325—N310	9.9 (13)
Zn35—N319—C359—C358	−176.1 (8)	C331—C327—C325—N309	−171.9 (9)
Zn35—N319—C355—C356	175.8 (8)	C371—C370—C369—C368	−1.7 (13)
Zn35—N318—C350—C351	177.4 (10)	C340—C339—C342—N315	−162.3 (9)
Zn35—N318—C354—C353	−175 (2)	C340—C339—C342—N314	13.7 (13)
Zn44^iv—N323—C365—C364	−178.3 (9)	C340—C339—C338—C337	1.3 (19)
Zn44^iv—N323—C366—C367	178.1 (10)	C351—C352—C344—N314	4.7 (15)
Zn44—N317—C347—C346	−178.4 (13)	C351—C352—C344—N316	−178.9 (10)
Zn44—N317—C438—C439	178 (3)	C351—C352—C353—C354	4 (3)
Zn31^iii—N311—C330—C331	178.6 (9)	C366—N323—C365—C364	−2.3 (15)
Zn31^iii—N311—C329—C328	−179.2 (7)	C323—N307—C319—C320	−1.1 (13)
Zn31—N301—C301—C302	175.8 (9)	C345—C346—C347—N317	2 (2)
Zn31—N301—C305—C304	179.5 (12)	C345—C349—C348—N317	5 (3)
Zn33—N312—C332—C333	−175.9 (8)	C338—C339—C342—N315	20.7 (13)
Zn33—N313—C341—C340	175.8 (9)	C338—C339—C342—N314	−163.3 (9)
Zn33—N313—C337—C338	−174.3 (12)	C338—C339—C340—C341	−0.1 (15)
N311—C330—C331—C327	1.1 (16)	C7A—C12A—C11A—C10A	0.0
N307—C319—C320—C321	0.7 (14)	C7A—C4A—C5A—C6A	−174.2 (8)
N322—C362—C370—C369	−175.7 (8)	C7A—C4A—C5A—C14A	6.7 (10)
N322—C362—C370—C371	4.3 (12)	C7A—C4A—C3A—C2A	174.2 (8)
N321—C360—C357—C358	175.8 (8)	C7A—C4A—C3A—C16A	−1.2 (12)
N321—C360—C357—C356	−6.2 (12)	C12A—C7A—C8A—C9A	0.0
N303—C307—C309—C313	167.8 (7)	C12A—C7A—C8A—C13A	178.4 (8)
N303—C307—C309—C310	−12.0 (11)	C12A—C7A—C4A—C5A	−91.5 (6)
N303—C306—C303—C302	14.5 (12)	C12A—C7A—C4A—C3A	94.3 (6)
N303—C306—C303—C304	−166.9 (10)	C12A—C11A—C10A—C9A	0.0
N306—C318—C317—C316	−2.3 (12)	C11A—C10A—C9A—C8A	0.0
N306—C314—C315—C316	−2.6 (15)	C10A—C9A—C8A—C7A	0.0
N323—C365—C364—C363	0.5 (15)	C10A—C9A—C8A—C13A	−178.4 (8)
N304—C307—C309—C313	−11.0 (11)	C8A—C7A—C12A—C11A	0.0
N304—C307—C309—C310	169.2 (8)	C8A—C7A—C12A—C15A	−178.9 (9)
N320—C362—C370—C369	4.4 (12)	C8A—C7A—C4A—C5A	89.2 (7)
N320—C362—C370—C371	−175.5 (9)	C8A—C7A—C4A—C3A	−85.0 (7)
N320—C360—C357—C358	−3.2 (12)	C305—N301—C301—C302	−2.2 (17)
N320—C360—C357—C356	174.8 (8)	C304—C303—C302—C301	−0.3 (16)
N319—C359—C358—C357	1.1 (15)	C350—N318—C354—C353	5 (3)
N310—C326—C334—C333	−166.7 (10)	C341—N313—C337—C338	0 (2)
N310—C326—C334—C435	−20.4 (18)	C337—N313—C341—C340	1.3 (16)
N310—C326—C334—C335	27.3 (18)	C346—C345—C439—C438	24 (4)
N309—C324—C321—C320	−1.4 (12)	C346—C345—C349—C348	−10 (3)
N309—C324—C321—C322	180.0 (9)	C4A—C7A—C12A—C11A	−179.3 (7)
N324—C368—C369—C370	1.4 (13)	C4A—C7A—C12A—C15A	1.7 (9)
N324—C372—C371—C370	4.8 (17)	C4A—C7A—C8A—C9A	179.3 (7)
N308—C324—C321—C320	176.3 (8)	C4A—C7A—C8A—C13A	−2.3 (9)
N308—C324—C321—C322	−2.2 (12)	C4A—C5A—C6A—C1A	0.0
N308—C326—C334—C333	17.3 (16)	C4A—C5A—C14A—O1A	−177.4 (12)
N308—C326—C334—C435	163.6 (15)	C5A—C4A—C3A—C2A	0.0
N308—C326—C334—C335	−148.8 (14)	C5A—C4A—C3A—C16A	−175.4 (11)
N315—C343—C345—C346	−14.5 (16)	C5A—C6A—C1A—C2A	0.0
N315—C343—C345—C439	−169 (2)	C6A—C5A—C14A—O1A	3.4 (17)
N315—C343—C345—C349	154.8 (15)	C6A—C1A—C2A—C3A	0.0
N302—C306—C303—C302	−165.6 (9)	C1A—C2A—C3A—C4A	0.0
N302—C306—C303—C304	13.0 (13)	C1A—C2A—C3A—C16A	175.6 (10)
N301—C305—C304—C303	5 (2)	C3A—C4A—C5A—C6A	0.0
C362—N322—C361—N321	5.7 (11)	C3A—C4A—C5A—C14A	−179.2 (9)
C362—N322—C361—C363	−174.6 (7)	C347—N317—C438—C439	−27 (4)
C362—N322—C361—I501^vi	−69.1 (12)	C347—N317—C348—C349	4 (3)
C362—N320—C360—N321	6.1 (12)	C353—C352—C344—N314	−171.6 (15)
C362—N320—C360—C357	−175.0 (7)	C353—C352—C344—N316	4.7 (18)
C362—C370—C369—C368	178.4 (8)	C353—C352—C351—C350	−1 (2)
C362—C370—C371—C372	178.7 (9)	C14A—C5A—C6A—C1A	179.1 (9)
C360—N321—C361—N322	−2.9 (11)	C438—N317—C347—C346	26 (3)
C360—N321—C361—C363	177.5 (7)	C354—N318—C350—C351	−3 (2)
C360—N321—C361—I501^vi	70.7 (11)	C436—N312—C332—C333	−29.7 (19)
C360—N320—C362—N322	−2.6 (12)	C439—C345—C346—C347	−26 (3)
C360—N320—C362—C370	177.2 (7)	C15A—C12A—C11A—C10A	179.0 (9)
C360—C357—C358—C359	177.2 (8)	Zn53—N312—C332—C333	−154.9 (9)
C360—C357—C356—C355	−177.5 (9)	Zn53—N313—C341—C340	172.8 (9)
N317—C438—C439—C345	2 (5)	Zn53—N313—C337—C338	−167.5 (11)
C319—N307—C323—C322	1.3 (15)	Zn43—N312—C332—C333	168.8 (9)
C319—C320—C321—C324	−179.1 (8)	Zn43—N313—C341—C340	173.3 (9)
C319—C320—C321—C322	−0.5 (13)	Zn43—N313—C337—C338	−173.7 (13)
C363—C367—C366—N323	−0.4 (19)	Zn42—N307—C319—C320	177.5 (9)
C307—N303—C306—N302	2.0 (11)	Zn42—N307—C323—C322	−177.3 (11)
C307—N303—C306—C303	−178.0 (7)	Zn42—N306—C318—C317	179.3 (8)
C307—N304—C308—C316	−176.4 (6)	Zn42—N306—C314—C315	−176.8 (9)
C307—N304—C308—N302	1.9 (10)	Zn34^iv—N323—C365—C364	179.2 (7)
C327—C328—C329—N311	0.1 (14)	Zn34^iv—N323—C366—C367	−179.1 (10)
C357—C356—C355—N319	−0.5 (16)	Zn34—N317—C347—C346	−174.9 (12)
C368—N324—C372—C371	−5.2 (16)	Zn34—N317—C348—C349	171.9 (19)
C320—C321—C322—C323	0.8 (15)	C4B—C5B—C6B—C1B	0.0
N316—C343—C345—C346	166.0 (13)	C4B—C5B—C14B—O1B	148 (3)
N316—C343—C345—C439	12 (2)	C4B—C3B—C16B—O2B	174 (3)
N316—C343—C345—C349	−24.7 (18)	C4B—C7B—C12B—C11B	176.7 (15)
C365—N323—C366—C367	2.2 (18)	C4B—C7B—C12B—C15B	−2 (2)
C318—N306—C314—C315	3.2 (13)	C4B—C7B—C8B—C13B	2 (2)
C324—N309—C325—N310	3.9 (13)	C4B—C7B—C8B—C9B	−176.6 (15)
C324—N309—C325—C327	−174.1 (8)	C5B—C4B—C3B—C2B	0.0
C324—N308—C326—N310	1.5 (14)	C5B—C4B—C3B—C16B	178.4 (16)
C324—N308—C326—C334	177.3 (8)	C5B—C4B—C7B—C12B	−89.5 (13)
C324—C321—C322—C323	179.4 (9)	C5B—C4B—C7B—C8B	87.1 (14)
C326—N310—C325—N309	−5.6 (14)	C5B—C6B—C1B—C2B	0.0
C326—N310—C325—C327	172.4 (8)	C6B—C5B—C14B—O1B	−39 (3)
C326—N308—C324—N309	−3.6 (13)	C6B—C1B—C2B—C3B	0.0
C326—N308—C324—C321	178.8 (8)	C1B—C2B—C3B—C4B	0.0
C326—C334—C435—C436	173 (2)	C1B—C2B—C3B—C16B	−178.4 (16)
C326—C334—C335—C336	178.1 (18)	C2B—C3B—C16B—O2B	−8 (3)
C314—N306—C318—C317	−0.6 (12)	C3B—C4B—C5B—C6B	0.0
C369—C370—C371—C372	−1.2 (15)	C3B—C4B—C5B—C14B	172.8 (19)
C315—C316—C317—C318	2.7 (12)	C3B—C4B—C7B—C12B	94.4 (13)
C315—C316—C308—N304	150.6 (8)	C3B—C4B—C7B—C8B	−88.9 (12)
C315—C316—C308—N302	−27.9 (10)	C7B—C4B—C5B—C6B	−175.9 (15)
C328—C327—C325—N310	−166.4 (9)	C7B—C4B—C5B—C14B	−3 (2)
C328—C327—C325—N309	11.8 (13)	C7B—C4B—C3B—C2B	176.2 (14)
C328—C327—C331—C330	−0.8 (15)	C7B—C4B—C3B—C16B	−5.4 (17)
C321—C322—C323—N307	−1.2 (17)	C7B—C12B—C11B—C10B	0.0
N312—C336—C335—C334	2 (3)	C12B—C7B—C8B—C13B	179 (2)
C330—N311—C329—C328	0.2 (14)	C12B—C7B—C8B—C9B	0.0
C361—N322—C362—N320	−2.8 (12)	C12B—C11B—C10B—C9B	0.0
C361—N322—C362—C370	177.4 (7)	C11B—C10B—C9B—C8B	0.0
C361—N321—C360—N320	−3.5 (12)	C10B—C9B—C8B—C13B	−179 (2)
C361—N321—C360—C357	177.6 (7)	C10B—C9B—C8B—C7B	0.0
C361—C363—C364—C365	−177.8 (8)	C8B—C7B—C12B—C11B	0.0
C361—C363—C367—C366	177.8 (10)	C8B—C7B—C12B—C15B	−179.0 (19)
C359—N319—C355—C356	0.6 (15)	C14B—C5B—C6B—C1B	−172.8 (19)
C333—C334—C435—C436	−37 (3)	C15B—C12B—C11B—C10B	179 (2)
C333—C334—C335—C336	11 (3)	Zn36^v—N305—C312—C313	−175.4 (6)
C317—C316—C315—C314	−0.4 (13)	Zn36^v—N305—C311—C310	174.7 (10)
C317—C316—C308—N304	−26.3 (10)	Zn36—N324—C368—C369	176.7 (7)
C317—C316—C308—N302	155.2 (7)	Zn36—N324—C372—C371	179.8 (9)
C312—N305—C311—C310	−0.7 (17)	C822—C823—C824—C819	55 (4)
C312—C313—C309—C307	−179.4 (7)	C823—C822—C821—C820	58 (4)
C312—C313—C309—C310	0.4 (12)	C823—C824—C819—C820	−49 (4)
C352—C351—C350—N318	0.7 (19)	C824—C819—C820—C821	47 (4)
C352—C353—C354—N318	−6 (4)	C819—C820—C821—C822	−53 (4)
C329—N311—C330—C331	−0.8 (15)	C821—C822—C823—C824	−59 (4)
C308—N304—C307—N303	−3.6 (10)	Zn52—N307—C319—C320	−164.6 (16)
C308—N304—C307—C309	175.1 (6)	Zn52—N307—C323—C322	158.7 (19)
C308—C316—C315—C314	−177.4 (8)	Zn52—N306—C318—C317	−173.8 (16)
C308—C316—C317—C318	179.8 (7)	Zn52—N306—C314—C315	172 (2)
C308—N302—C306—N303	−3.4 (11)	C809—C810—C811—C812	58 (4)
C308—N302—C306—C303	176.6 (6)	C810—C809—C808—C807	55 (5)
C306—N303—C307—N304	1.8 (10)	C810—C811—C812—C807	−48 (5)
C306—N303—C307—C309	−176.9 (7)	C811—C812—C807—C808	44 (5)
C306—N302—C308—N304	1.4 (10)	C812—C807—C808—C809	−49 (5)
C306—N302—C308—C316	179.7 (7)	C808—C809—C810—C811	−61 (5)
C306—C303—C302—C301	178.4 (9)	C825—C826—C827—C828	40 (6)
C306—C303—C304—C305	177.5 (11)	C826—C825—C830—C829	54 (4)
C303—C302—C301—N301	3.4 (17)	C826—C827—C828—C829	−40 (6)
C325—N310—C326—N308	2.6 (14)	C827—C828—C829—C830	45 (5)
C325—N310—C326—C334	−173.1 (9)	C828—C829—C830—C825	−54 (4)
C325—N309—C324—N308	1.1 (13)	C830—C825—C826—C827	−45 (5)
C325—N309—C324—C321	178.7 (7)	Zn46—N324—C368—C369	174.1 (7)
C325—C327—C328—C329	176.5 (8)	Zn46—N324—C372—C371	−178.1 (9)
C325—C327—C331—C330	−177.3 (9)	Zn41^iii—N311—C330—C331	−177.3 (10)
C311—N305—C312—C313	−0.4 (13)	Zn41^iii—N311—C329—C328	177.0 (9)
C311—C310—C309—C307	178.5 (10)	Zn41—N301—C301—C302	179.5 (10)
C311—C310—C309—C313	−1.4 (15)	Zn41—N301—C305—C304	175.9 (12)
C364—C363—C361—N322	173.5 (8)	Zn51—N311—C330—C331	147 (3)
C364—C363—C361—N321	−6.8 (12)	Zn51—N311—C329—C328	−148 (3)
C364—C363—C361—I501^vi	85.2 (13)	C840—C841—C842—C837	−63 (4)
C364—C363—C367—C366	−1.4 (16)	C841—C840—C839—C838	−59 (5)
C358—C357—C356—C355	0.6 (14)	C841—C842—C837—C838	61 (5)
C356—C357—C358—C359	−0.9 (13)	C842—C837—C838—C839	−58 (5)
C309—C313—C312—N305	0.5 (12)	C837—C838—C839—C840	56 (5)
C309—C310—C311—N305	1.6 (19)	C839—C840—C841—C842	63 (4)
C332—N312—C436—C435	22 (3)	C816—C817—C818—C813	−31 (6)
C332—N312—C336—C335	−13 (3)	C817—C816—C815—C814	−4 (7)
C332—C333—C334—C326	−179.7 (10)	C817—C818—C813—C814	−25 (5)
C332—C333—C334—C435	33.2 (19)	C818—C813—C814—C815	66 (5)
C332—C333—C334—C335	−13.1 (18)	C813—C814—C815—C816	−50 (6)
C372—N324—C368—C369	2.1 (14)	C815—C816—C817—C818	47 (6)
C355—N319—C359—C358	−0.9 (14)	Zn45—N319—C359—C358	−168.2 (9)
C302—C303—C304—C305	−3.8 (18)	Zn45—N319—C355—C356	169.5 (9)
C334—C333—C332—N312	2.4 (17)	Zn45—N318—C350—C351	176.9 (11)
C334—C435—C436—N312	10 (4)	Zn45—N318—C354—C353	−174 (2)
C344—N314—C342—N315	0.9 (12)	Zn55—N319—C359—C358	−178 (3)
C344—N314—C342—C339	−174.7 (8)	Zn55—N319—C355—C356	177 (4)
C344—N316—C343—N315	2.9 (14)	Zn55—N318—C350—C351	177 (3)
C344—N316—C343—C345	−177.7 (8)	Zn55—N318—C354—C353	−174 (3)
C344—C352—C351—C350	−177.6 (11)	Zn65—N319—C359—C358	−148.5 (19)
C344—C352—C353—C354	−179.8 (19)	Zn65—N319—C355—C356	154.9 (18)
C367—C363—C361—N322	−5.7 (12)	Zn65—N318—C350—C351	−170 (2)
C367—C363—C361—N321	174.0 (9)	Zn65—N318—C354—C353	165 (3)
C367—C363—C361—I501^vi	−94.0 (13)	C832—C833—C834—C835	−61 (5)
C367—C363—C364—C365	1.4 (14)	C833—C832—C831—C836	−58 (5)
C339—C340—C341—N313	−1.2 (15)	C833—C834—C835—C836	59 (5)
C339—C338—C337—N313	−1 (2)	C834—C835—C836—C831	−58 (5)
C342—N315—C343—N316	−3.8 (14)	C835—C836—C831—C832	58 (6)
C342—N315—C343—C345	176.7 (8)	C831—C832—C833—C834	60 (5)
C342—N314—C344—N316	−2.1 (13)	C804—C805—C806—C801	60 (4)
C342—N314—C344—C352	173.8 (8)	C805—C804—C803—C802	49 (5)
C342—C339—C340—C341	−177.1 (9)	C805—C806—C801—C802	−53 (5)
C342—C339—C338—C337	178.4 (12)	C806—C801—C802—C803	47 (5)
C301—N301—C305—C304	−2 (2)	C801—C802—C803—C804	−45 (5)
C343—N315—C342—N314	1.7 (12)	C803—C804—C805—C806	−57 (4)
C343—N315—C342—C339	177.2 (8)	C336—N312—C332—C333	11 (2)
C343—N316—C344—N314	0.4 (14)	C349—C345—C346—C347	7 (2)
C343—N316—C344—C352	−175.5 (9)	C348—N317—C347—C346	−8 (2)
C343—C345—C346—C347	176.8 (13)

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

2'-(hydroxymethyl)-2,6-dimethyl-[1,1'-biphenyl]-4-carbonitrile (absorbed in crystalline sponge) (BBA-10-Nitrile_CrystallineSponge)

Crystal data

C36H24I6N12Zn3·0.543(C16H15NO)·0.208(C6H12)	F(000) = 6483
Mr = 1728.59	Dx = 1.427 Mg m^−3
Monoclinic, C2/c	Cu Kα radiation, λ = 1.54184 Å
a = 35.620 (2) Å	Cell parameters from 7806 reflections
b = 14.9567 (3) Å	θ = 2.9–71.4°
c = 30.9945 (16) Å	µ = 19.36 mm^−1
β = 102.899 (6)°	T = 100 K
V = 16096.0 (14) Å^3	Block, colourless
Z = 8	0.18 × 0.15 × 0.06 mm

Data collection

Rigaku 007HF equipped with Varimax confocal mirrors and a UG2 goniometer and HyPix 6000HE detector diffractometer	14578 independent reflections
Radiation source: Rotating anode, Rigaku 007 HF	11166 reflections with I > 2σ(I)
Varimax focusing mirrors monochromator	Rint = 0.036
Detector resolution: 10 pixels mm^-1	θmax = 68.3°, θmin = 2.6°
profile data from ω–scans	h = −34→42
Absorption correction: analytical CrysAlisPro 1.171.41.89a (Rigaku Oxford Diffraction, 2020) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.	k = −14→18
Tmin = 0.114, Tmax = 0.385	l = −37→36
49545 measured reflections

Refinement

Refinement on F^2	Primary atom site location: dual
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.128	H-atom parameters constrained
wR(F^2) = 0.342	w = 1/[σ^2(Fo^2) + (0.1229P)^2 + 651.1928P] where P = (Fo^2 + 2Fc^2)/3
S = 1.09	(Δ/σ)max = 0.002
14578 reflections	Δρmax = 1.48 e Å^−3
940 parameters	Δρmin = −1.33 e Å^−3
389 restraints

Special details

Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes.

Refinement. All non-hydrogen atoms for framework and guest molecules were resolved from the electron difference map (EDM). Guest molecule A was located over a 2-fold symmetry axis and modelled in PART -1. Guest molecule B was disordered with a solvent molecule but due to the similar occupancies, both could be modelled anisotropically. During initial structure refinement, the isotropic Uij values of the guest atoms were fixed at 0.08 and the linked occupancy allowed to refine freely. The molecular occupancy for each guest molecule was then fixed for all subsquent refinements.

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

	x	y	z	Uiso*/Ueq	Occ. (<1)
I405	0.8874 (3)	0.2609 (5)	0.9380 (2)	0.131 (4)	0.401 (3)
I403	0.6045 (2)	0.2679 (6)	0.6020 (3)	0.166 (6)	0.42 (3)
I406	0.9764 (4)	0.3597 (8)	0.8602 (2)	0.0861 (9)	0.401 (3)
I404	0.6361 (3)	0.4189 (3)	0.4885 (3)	0.077 (2)	0.42 (3)
I302	0.36561 (12)	0.6663 (2)	0.79503 (13)	0.0960 (11)	0.677 (3)
I301	0.25956 (10)	0.72790 (16)	0.68882 (14)	0.0962 (11)	0.677 (3)
Zn42	0.6213 (3)	0.4070 (8)	0.5644 (4)	0.0767 (7)	0.42 (3)
Zn43	0.9235 (4)	0.3739 (15)	0.9026 (7)	0.0702 (15)	0.401 (3)
Zn31	0.3211 (3)	0.6396 (5)	0.7178 (3)	0.078 (2)	0.677 (3)
N304	0.4753 (4)	0.7309 (9)	0.5285 (5)	0.072 (4)
N308	0.7779 (4)	0.5518 (8)	0.7297 (5)	0.063 (3)
N303	0.4236 (4)	0.7799 (8)	0.5608 (4)	0.060 (3)
N302	0.4590 (4)	0.6513 (9)	0.5887 (5)	0.071 (4)
N305	0.4358 (5)	1.0186 (9)	0.4498 (5)	0.073 (4)
N307	0.6638 (4)	0.4683 (8)	0.6112 (5)	0.072 (4)
N311	0.8116 (5)	1.0044 (9)	0.7174 (6)	0.083 (5)
N310	0.8163 (4)	0.6788 (8)	0.7508 (5)	0.070 (4)
N309	0.7620 (4)	0.6894 (8)	0.6925 (5)	0.069 (4)
N312	0.8828 (5)	0.4469 (8)	0.8569 (4)	0.072 (4)
N306	0.5754 (5)	0.4919 (9)	0.5617 (5)	0.075 (4)
N301	0.3551 (5)	0.6600 (9)	0.6732 (5)	0.075 (4)
C326	0.8078 (4)	0.5933 (9)	0.7549 (6)	0.060 (4)
C307	0.4459 (5)	0.7875 (9)	0.5325 (5)	0.061 (4)
C308	0.4800 (4)	0.6637 (9)	0.5590 (5)	0.058 (4)
C334	0.8333 (5)	0.5413 (10)	0.7912 (6)	0.068 (4)
C303	0.4050 (6)	0.6931 (11)	0.6166 (6)	0.075 (5)
C309	0.4431 (6)	0.8692 (10)	0.5041 (5)	0.070 (5)
C316	0.5133 (5)	0.6024 (11)	0.5591 (6)	0.072 (5)
C324	0.7553 (5)	0.6026 (9)	0.6987 (6)	0.065 (4)
C306	0.4305 (5)	0.7079 (11)	0.5866 (5)	0.069 (4)
C332	0.8509 (6)	0.4080 (10)	0.8309 (6)	0.076 (5)
H332	0.845296	0.347655	0.836692	0.091*
C325	0.7910 (6)	0.7236 (9)	0.7191 (7)	0.073 (5)
C333	0.8270 (6)	0.4507 (10)	0.7975 (6)	0.079 (5)
H333	0.806290	0.419979	0.778767	0.094*
C321	0.7236 (5)	0.5557 (10)	0.6674 (5)	0.064 (4)
C312	0.4641 (6)	0.9640 (11)	0.4523 (6)	0.072 (5)
H312	0.482385	0.977032	0.435107	0.086*
C301	0.3465 (6)	0.7161 (11)	0.6402 (7)	0.081 (5)
H301	0.322564	0.746679	0.635702	0.097*
C327	0.7992 (5)	0.8227 (10)	0.7181 (7)	0.073 (5)
C317	0.5295 (5)	0.5941 (11)	0.5240 (6)	0.069 (4)
H317	0.519940	0.628689	0.498155	0.082*
C335	0.8640 (5)	0.5810 (10)	0.8179 (6)	0.086 (6)
H335	0.868722	0.642831	0.814524	0.103*
C329	0.7813 (7)	0.9698 (12)	0.6944 (7)	0.084 (6)
H329	0.762868	1.008585	0.676980	0.101*
C313	0.4701 (5)	0.8866 (10)	0.4785 (6)	0.069 (4)
H313	0.491294	0.847908	0.478907	0.083*
C323	0.6862 (5)	0.4259 (11)	0.6451 (7)	0.083 (6)
H323	0.681451	0.364624	0.649831	0.100*
C322	0.7151 (5)	0.4669 (11)	0.6724 (7)	0.075 (5)
H322	0.730348	0.433943	0.696151	0.090*
C302	0.3707 (6)	0.7339 (12)	0.6110 (7)	0.086 (6)
H302	0.362752	0.774806	0.587241	0.104*
C336	0.8876 (6)	0.5338 (10)	0.8489 (7)	0.097 (8)
H336	0.909327	0.563506	0.866414	0.117*
C315	0.5285 (7)	0.5548 (16)	0.5975 (7)	0.106 (8)
H315	0.517527	0.557978	0.622719	0.127*
C318	0.5596 (6)	0.5366 (11)	0.5250 (7)	0.083 (5)
H318	0.569376	0.528418	0.499163	0.100*
C330	0.8372 (6)	0.9499 (13)	0.7407 (9)	0.096 (7)
H330	0.860948	0.974111	0.756659	0.115*
C320	0.6989 (6)	0.6007 (11)	0.6329 (7)	0.092 (7)
H320	0.701930	0.662685	0.627853	0.110*
C314	0.5602 (6)	0.5029 (15)	0.5971 (8)	0.103 (8)
H314	0.572049	0.472930	0.623642	0.123*
C319	0.6709 (7)	0.5530 (12)	0.6073 (7)	0.102 (8)
H319	0.654323	0.584025	0.583732	0.123*
C328	0.7732 (6)	0.8797 (11)	0.6929 (7)	0.078 (5)
H328	0.750013	0.857507	0.674789	0.094*
C331	0.8313 (6)	0.8594 (11)	0.7432 (8)	0.090 (6)
H331	0.849622	0.823104	0.762344	0.108*
C310	0.4127 (6)	0.9270 (15)	0.5027 (7)	0.099 (7)
H310	0.393271	0.915470	0.518624	0.119*
C304	0.4142 (7)	0.634 (2)	0.6518 (9)	0.134 (12)
H304	0.438334	0.603810	0.657944	0.161*
C311	0.4119 (7)	1.0046 (13)	0.4762 (7)	0.091 (6)
H311	0.393038	1.048967	0.477382	0.110*
C305	0.3872 (8)	0.6187 (17)	0.6786 (8)	0.114 (8)
H305	0.393274	0.575686	0.701638	0.137*
Zn41	0.3326 (5)	0.6453 (16)	0.7282 (5)	0.087 (7)	0.287 (3)
I402	0.3863 (3)	0.6668 (7)	0.7977 (4)	0.120 (4)	0.287 (3)
I401	0.2720 (3)	0.7373 (5)	0.7129 (2)	0.094 (2)	0.287 (3)
I304	0.6462 (3)	0.4120 (6)	0.4962 (3)	0.145 (4)	0.58 (3)
I303	0.60244 (17)	0.2601 (3)	0.59872 (18)	0.0978 (18)	0.58 (3)
Zn32	0.6207 (2)	0.4042 (6)	0.5662 (3)	0.0767 (7)	0.58 (3)
I305	0.8928 (2)	0.2563 (3)	0.9398 (2)	0.089 (2)	0.498 (3)
Zn33	0.9236 (3)	0.3814 (12)	0.9058 (6)	0.0702 (15)	0.498 (3)
I306	0.9816 (3)	0.3562 (6)	0.87247 (15)	0.0861 (9)	0.498 (3)
I502	0.3392 (11)	0.707 (3)	0.7758 (12)	0.080*	0.0359 (18)
I501	0.2399 (11)	0.691 (3)	0.6564 (13)	0.080*	0.0359 (18)
Zn51	0.300 (3)	0.637 (7)	0.701 (3)	0.080*	0.0359 (18)
I505	0.8657 (4)	0.2753 (9)	0.9347 (6)	0.061 (3)	0.101 (3)
I506	0.9666 (6)	0.3366 (10)	0.8842 (5)	0.0861 (9)	0.101 (3)
Zn53	0.9016 (9)	0.3827 (15)	0.8963 (9)	0.0702 (15)	0.101 (3)
O1B	0.2049 (13)	0.563 (3)	0.6146 (13)	0.076 (11)	0.271
H1BA	0.202444	0.611372	0.627806	0.113*	0.271
C4B	0.2201 (13)	0.530 (2)	0.5178 (14)	0.076 (8)	0.271
C3B	0.2351 (12)	0.563 (3)	0.4832 (14)	0.081 (10)	0.271
H3B	0.251762	0.527379	0.470529	0.097*	0.271
C2B	0.2255 (13)	0.649 (3)	0.4670 (13)	0.088 (11)	0.271
H2B	0.235765	0.671673	0.443398	0.106*	0.271
C1B	0.2011 (13)	0.702 (2)	0.4855 (15)	0.082 (10)	0.271
H1B	0.194604	0.760464	0.474525	0.098*	0.271
C6B	0.1862 (12)	0.669 (3)	0.5201 (15)	0.080 (10)	0.271
H6B	0.169440	0.704962	0.532782	0.096*	0.271
C5B	0.1957 (13)	0.583 (3)	0.5363 (13)	0.079 (9)	0.271
C7B	0.2329 (11)	0.439 (2)	0.5334 (12)	0.079 (8)	0.271
C8B	0.2098 (9)	0.365 (3)	0.5183 (11)	0.078 (9)	0.271
C9B	0.2210 (10)	0.280 (2)	0.5345 (12)	0.083 (10)	0.271
H9B	0.205272	0.230144	0.524223	0.099*	0.271
C10B	0.2554 (10)	0.269 (2)	0.5658 (10)	0.090 (10)	0.271
C11B	0.2784 (9)	0.343 (3)	0.5808 (11)	0.089 (10)	0.271
H11B	0.301878	0.334947	0.602201	0.107*	0.271
C12B	0.2672 (11)	0.427 (2)	0.5646 (13)	0.086 (10)	0.271
N1B	0.275 (2)	0.105 (3)	0.5949 (18)	0.100 (16)	0.271
C16B	0.2675 (18)	0.180 (3)	0.5832 (17)	0.098 (12)	0.271
C15B	0.292 (2)	0.508 (5)	0.584 (3)	0.106 (18)	0.271
H16A	0.297451	0.544363	0.559392	0.159*	0.271
H16B	0.316155	0.487665	0.602640	0.159*	0.271
H16C	0.277941	0.544943	0.601165	0.159*	0.271
C14B	0.1764 (13)	0.559 (5)	0.5742 (12)	0.080 (11)	0.271
H14A	0.155322	0.601925	0.575119	0.096*	0.271
H14B	0.165341	0.498341	0.569885	0.096*	0.271
C13B	0.1706 (9)	0.373 (4)	0.4852 (13)	0.061 (12)	0.271
H13A	0.150281	0.382504	0.501433	0.092*	0.271
H13B	0.165456	0.318018	0.467795	0.092*	0.271
H13C	0.171239	0.423863	0.465380	0.092*	0.271
C4A	0.5909 (9)	1.026 (2)	0.8029 (15)	0.104 (10)	0.2721
C5A	0.5920 (10)	0.941 (2)	0.7846 (15)	0.102 (11)	0.2721
C6A	0.6267 (12)	0.895 (2)	0.7913 (16)	0.094 (11)	0.2721
H6A	0.627414	0.837210	0.778771	0.112*	0.2721
C1A	0.6601 (10)	0.933 (3)	0.8161 (17)	0.095 (12)	0.2721
H1A	0.683800	0.901345	0.820659	0.114*	0.2721
C2A	0.6590 (9)	1.018 (3)	0.8344 (16)	0.106 (12)	0.2721
H2A	0.681922	1.043708	0.851415	0.127*	0.2721
C3A	0.6244 (11)	1.064 (2)	0.8278 (15)	0.107 (12)	0.2721
H3A	0.623659	1.121938	0.840284	0.128*	0.2721
C15A	0.553 (3)	1.114 (6)	0.717 (2)	0.112 (18)	0.2721
H16D	0.580020	1.135691	0.723683	0.167*	0.2721
H16E	0.537756	1.151672	0.693740	0.167*	0.2721
H16F	0.552864	1.052109	0.706052	0.167*	0.2721
C13A	0.552 (3)	1.025 (6)	0.875 (2)	0.13 (2)	0.2721
H13D	0.562020	0.966702	0.868260	0.189*	0.2721
H13E	0.533229	1.015664	0.893547	0.189*	0.2721
H13F	0.573524	1.061146	0.891774	0.189*	0.2721
C7A	0.5531 (10)	1.076 (3)	0.7986 (13)	0.111 (11)	0.2721
C12A	0.5371 (13)	1.117 (3)	0.7586 (14)	0.116 (12)	0.2721
C11A	0.5007 (12)	1.156 (3)	0.7519 (13)	0.120 (12)	0.2721
H11A	0.489749	1.184027	0.724567	0.144*	0.2721
C10A	0.4804 (9)	1.153 (2)	0.7854 (13)	0.126 (12)	0.2721
C9A	0.4965 (11)	1.112 (3)	0.8254 (13)	0.123 (13)	0.2721
H9A	0.482598	1.110057	0.848276	0.148*	0.2721
C8A	0.5328 (12)	1.073 (4)	0.8321 (13)	0.118 (12)	0.2721
O1A	0.5616 (18)	0.806 (3)	0.7550 (19)	0.131 (17)	0.2721
H1AA	0.564193	0.768497	0.775694	0.197*	0.2721
C14A	0.5548 (14)	0.888 (4)	0.770 (3)	0.110 (13)	0.2721
H14C	0.542517	0.880810	0.795687	0.132*	0.2721
H14D	0.536787	0.920600	0.746680	0.132*	0.2721
C16A	0.4406 (11)	1.195 (4)	0.777 (2)	0.131 (15)	0.2721
N1A	0.4094 (13)	1.228 (4)	0.772 (2)	0.16 (2)	0.2721
C801	0.2738 (13)	0.583 (5)	0.583 (3)	0.103 (18)	0.208
H80A	0.296621	0.558128	0.573968	0.123*	0.208
H80B	0.281734	0.601369	0.614420	0.123*	0.208
C802	0.2423 (18)	0.511 (4)	0.578 (3)	0.106 (18)	0.208
H80C	0.251697	0.461268	0.598341	0.128*	0.208
H80D	0.236899	0.487739	0.547328	0.128*	0.208
C803	0.2048 (17)	0.548 (5)	0.588 (3)	0.100 (18)	0.208
H80E	0.184591	0.501752	0.581200	0.120*	0.208
H80F	0.209173	0.562966	0.619736	0.120*	0.208
C804	0.1910 (12)	0.632 (5)	0.560 (3)	0.100 (18)	0.208
H80G	0.168134	0.657143	0.569385	0.120*	0.208
H80H	0.183310	0.616073	0.528665	0.120*	0.208
C805	0.2229 (17)	0.704 (4)	0.567 (3)	0.103 (17)	0.208
H80I	0.229265	0.723287	0.598173	0.123*	0.208
H80J	0.213625	0.756327	0.548178	0.123*	0.208
C806	0.2591 (16)	0.665 (5)	0.554 (3)	0.103 (18)	0.208
H80K	0.253030	0.648282	0.522672	0.124*	0.208
H80L	0.279505	0.711773	0.558742	0.124*	0.208

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
I405	0.123 (5)	0.044 (3)	0.163 (6)	−0.019 (3)	−0.100 (4)	0.010 (3)
I403	0.138 (6)	0.057 (4)	0.226 (10)	−0.014 (3)	−0.127 (8)	0.028 (4)
I406	0.147 (3)	0.0723 (12)	0.034 (3)	0.0286 (14)	0.009 (2)	0.003 (3)
I404	0.105 (4)	0.051 (3)	0.085 (3)	−0.0071 (17)	0.046 (3)	−0.0231 (18)
I302	0.156 (3)	0.0420 (10)	0.1055 (18)	−0.0243 (18)	0.063 (2)	−0.0143 (10)
I301	0.126 (2)	0.0392 (11)	0.146 (3)	0.0273 (12)	0.077 (2)	0.0324 (17)
Zn42	0.0861 (16)	0.0434 (12)	0.0922 (17)	0.0096 (11)	0.0025 (13)	−0.0103 (11)
Zn43	0.101 (2)	0.030 (2)	0.064 (2)	0.0057 (15)	−0.0173 (16)	−0.011 (2)
Zn31	0.110 (4)	0.019 (2)	0.121 (5)	−0.001 (3)	0.057 (4)	0.007 (3)
N304	0.078 (9)	0.049 (7)	0.078 (9)	0.012 (7)	−0.004 (7)	0.018 (6)
N308	0.075 (9)	0.034 (6)	0.078 (8)	0.009 (6)	0.010 (7)	0.000 (6)
N303	0.070 (8)	0.039 (6)	0.068 (8)	0.010 (6)	0.010 (7)	0.015 (6)
N302	0.064 (8)	0.059 (8)	0.080 (9)	0.004 (7)	−0.008 (7)	0.030 (7)
N305	0.103 (11)	0.046 (7)	0.058 (8)	0.018 (7)	−0.009 (8)	0.017 (6)
N307	0.091 (10)	0.037 (7)	0.079 (9)	0.019 (6)	−0.001 (8)	−0.008 (6)
N311	0.092 (11)	0.033 (7)	0.136 (14)	0.008 (7)	0.049 (11)	0.009 (8)
N310	0.085 (10)	0.036 (6)	0.095 (10)	0.005 (6)	0.031 (8)	0.002 (6)
N309	0.075 (9)	0.033 (6)	0.093 (10)	0.009 (6)	0.005 (8)	0.001 (6)
N312	0.106 (11)	0.036 (6)	0.063 (8)	0.000 (7)	−0.007 (7)	−0.011 (6)
N306	0.092 (11)	0.044 (7)	0.088 (10)	0.013 (7)	0.017 (9)	0.010 (7)
N301	0.092 (11)	0.038 (7)	0.098 (11)	0.003 (7)	0.028 (9)	0.007 (7)
C326	0.058 (9)	0.028 (6)	0.082 (10)	0.004 (6)	−0.008 (8)	−0.001 (6)
C307	0.075 (10)	0.040 (7)	0.060 (9)	0.016 (7)	−0.006 (8)	0.020 (6)
C308	0.057 (8)	0.044 (8)	0.063 (9)	0.009 (6)	−0.005 (7)	0.024 (7)
C334	0.078 (11)	0.034 (7)	0.085 (11)	0.002 (7)	0.004 (9)	0.000 (7)
C303	0.115 (15)	0.045 (8)	0.065 (10)	−0.009 (9)	0.019 (10)	0.006 (7)
C309	0.108 (14)	0.041 (8)	0.058 (9)	0.022 (8)	0.014 (9)	0.013 (7)
C316	0.073 (11)	0.045 (8)	0.089 (12)	0.003 (8)	−0.001 (9)	0.023 (8)
C324	0.079 (11)	0.030 (7)	0.081 (10)	0.013 (7)	0.010 (9)	−0.001 (7)
C306	0.083 (12)	0.058 (9)	0.063 (9)	0.012 (9)	0.012 (8)	0.008 (8)
C332	0.104 (14)	0.032 (7)	0.080 (11)	0.000 (8)	−0.004 (10)	0.009 (7)
C325	0.085 (12)	0.026 (7)	0.115 (14)	0.020 (8)	0.035 (11)	0.014 (8)
C333	0.109 (15)	0.033 (7)	0.089 (12)	0.007 (8)	0.010 (11)	−0.005 (8)
C321	0.074 (10)	0.046 (8)	0.070 (9)	0.021 (7)	0.011 (8)	0.001 (7)
C312	0.090 (12)	0.050 (9)	0.071 (10)	0.000 (9)	0.008 (9)	0.022 (8)
C301	0.087 (13)	0.040 (8)	0.119 (15)	0.003 (8)	0.029 (12)	0.001 (9)
C327	0.077 (11)	0.033 (7)	0.106 (13)	0.016 (7)	0.016 (10)	0.008 (8)
C317	0.076 (11)	0.061 (10)	0.064 (10)	0.021 (8)	0.004 (8)	0.008 (8)
C335	0.092 (13)	0.032 (7)	0.102 (13)	−0.015 (8)	−0.045 (11)	−0.008 (8)
C329	0.107 (16)	0.045 (9)	0.106 (15)	0.014 (10)	0.032 (13)	0.007 (9)
C313	0.084 (12)	0.039 (8)	0.075 (10)	0.009 (8)	0.000 (9)	0.013 (7)
C323	0.067 (11)	0.045 (9)	0.123 (16)	0.009 (8)	−0.009 (11)	0.002 (9)
C322	0.058 (10)	0.053 (9)	0.100 (13)	0.007 (8)	−0.015 (9)	0.004 (9)
C302	0.108 (15)	0.051 (10)	0.107 (15)	0.025 (10)	0.040 (13)	0.022 (10)
C336	0.087 (12)	0.033 (8)	0.129 (16)	−0.009 (8)	−0.068 (12)	0.004 (9)
C315	0.131 (19)	0.113 (17)	0.075 (12)	0.061 (15)	0.028 (12)	0.043 (12)
C318	0.120 (16)	0.044 (9)	0.082 (12)	0.001 (10)	0.014 (11)	0.007 (8)
C330	0.090 (14)	0.049 (10)	0.15 (2)	−0.008 (10)	0.026 (14)	0.000 (12)
C320	0.121 (16)	0.032 (8)	0.104 (14)	0.021 (9)	−0.014 (12)	0.002 (9)
C314	0.095 (15)	0.096 (16)	0.122 (18)	0.047 (13)	0.037 (13)	0.056 (14)
C319	0.15 (2)	0.043 (9)	0.091 (13)	0.019 (11)	−0.027 (13)	−0.001 (9)
C328	0.089 (13)	0.042 (8)	0.097 (13)	0.013 (8)	0.008 (10)	0.009 (8)
C331	0.079 (12)	0.036 (8)	0.147 (19)	0.003 (8)	0.008 (12)	0.011 (10)
C310	0.101 (15)	0.105 (16)	0.103 (15)	0.050 (13)	0.047 (13)	0.048 (13)
C304	0.108 (18)	0.16 (3)	0.14 (2)	0.063 (17)	0.053 (17)	0.11 (2)
C311	0.121 (17)	0.065 (11)	0.080 (12)	0.036 (11)	0.004 (12)	0.028 (10)
C305	0.15 (2)	0.097 (17)	0.101 (16)	0.014 (16)	0.044 (16)	0.059 (14)
Zn41	0.129 (14)	0.050 (8)	0.094 (9)	−0.022 (8)	0.050 (9)	0.001 (6)
I402	0.177 (10)	0.077 (4)	0.125 (6)	−0.044 (6)	0.073 (7)	−0.003 (3)
I401	0.170 (7)	0.050 (3)	0.072 (3)	0.022 (3)	0.044 (4)	0.015 (3)
I304	0.118 (4)	0.197 (8)	0.110 (3)	0.007 (3)	0.000 (3)	−0.067 (4)
I303	0.132 (4)	0.0337 (18)	0.124 (3)	−0.0140 (17)	0.020 (4)	0.0054 (17)
Zn32	0.0861 (16)	0.0434 (12)	0.0922 (17)	0.0096 (11)	0.0025 (13)	−0.0103 (11)
I305	0.157 (6)	0.0269 (17)	0.099 (3)	0.0025 (19)	0.060 (4)	0.0020 (15)
Zn33	0.101 (2)	0.030 (2)	0.064 (2)	0.0057 (15)	−0.0173 (16)	−0.011 (2)
I306	0.147 (3)	0.0723 (12)	0.034 (3)	0.0286 (14)	0.009 (2)	0.003 (3)
I505	0.055 (6)	0.051 (6)	0.058 (6)	0.004 (5)	−0.031 (6)	0.026 (6)
I506	0.147 (3)	0.0723 (12)	0.034 (3)	0.0286 (14)	0.009 (2)	0.003 (3)
Zn53	0.101 (2)	0.030 (2)	0.064 (2)	0.0057 (15)	−0.0173 (16)	−0.011 (2)
O1B	0.09 (3)	0.08 (2)	0.07 (2)	0.03 (2)	0.05 (2)	0.00 (2)
C4B	0.072 (17)	0.089 (18)	0.077 (17)	0.003 (15)	0.038 (14)	−0.020 (16)
C3B	0.075 (19)	0.09 (2)	0.08 (2)	0.008 (18)	0.030 (17)	−0.022 (19)
C2B	0.08 (2)	0.10 (2)	0.09 (2)	0.009 (19)	0.027 (18)	−0.02 (2)
C1B	0.07 (2)	0.09 (2)	0.09 (2)	0.011 (19)	0.028 (18)	−0.02 (2)
C6B	0.066 (19)	0.09 (2)	0.09 (2)	0.011 (18)	0.028 (17)	−0.012 (19)
C5B	0.068 (17)	0.091 (19)	0.084 (18)	0.012 (16)	0.029 (16)	−0.015 (17)
C7B	0.078 (17)	0.095 (18)	0.080 (17)	−0.001 (16)	0.049 (14)	−0.020 (16)
C8B	0.072 (17)	0.100 (19)	0.083 (18)	−0.009 (17)	0.064 (15)	−0.020 (17)
C9B	0.080 (19)	0.10 (2)	0.085 (19)	−0.003 (19)	0.066 (16)	−0.017 (18)
C10B	0.10 (2)	0.10 (2)	0.086 (19)	0.010 (19)	0.060 (16)	−0.016 (18)
C11B	0.10 (2)	0.11 (2)	0.08 (2)	0.012 (19)	0.060 (17)	−0.016 (19)
C12B	0.091 (19)	0.10 (2)	0.081 (19)	0.008 (18)	0.052 (16)	−0.017 (18)
N1B	0.14 (4)	0.10 (3)	0.08 (3)	0.03 (3)	0.05 (3)	−0.02 (3)
C16B	0.12 (2)	0.11 (2)	0.09 (2)	0.01 (2)	0.06 (2)	−0.02 (2)
C15B	0.10 (4)	0.12 (4)	0.10 (3)	−0.01 (3)	0.04 (3)	0.00 (3)
C14B	0.08 (2)	0.09 (2)	0.08 (2)	0.02 (2)	0.026 (19)	−0.01 (2)
C13B	0.04 (2)	0.10 (3)	0.05 (2)	−0.03 (2)	0.037 (19)	−0.03 (2)
C4A	0.12 (2)	0.084 (19)	0.12 (2)	0.021 (18)	0.055 (19)	0.034 (18)
C5A	0.12 (2)	0.09 (2)	0.11 (2)	0.021 (19)	0.06 (2)	0.029 (19)
C6A	0.11 (2)	0.08 (2)	0.10 (2)	0.03 (2)	0.05 (2)	0.04 (2)
C1A	0.11 (2)	0.08 (2)	0.11 (2)	0.02 (2)	0.05 (2)	0.04 (2)
C2A	0.12 (2)	0.10 (2)	0.11 (2)	0.03 (2)	0.05 (2)	0.03 (2)
C3A	0.12 (2)	0.10 (2)	0.12 (2)	0.02 (2)	0.06 (2)	0.03 (2)
C15A	0.11 (4)	0.09 (3)	0.16 (4)	0.05 (3)	0.07 (3)	0.01 (3)
C13A	0.15 (4)	0.09 (4)	0.15 (4)	0.00 (4)	0.05 (4)	0.02 (4)
C7A	0.13 (2)	0.078 (19)	0.14 (2)	0.025 (18)	0.04 (2)	0.039 (18)
C12A	0.13 (2)	0.08 (2)	0.14 (3)	0.03 (2)	0.04 (2)	0.04 (2)
C11A	0.12 (2)	0.09 (2)	0.15 (3)	0.03 (2)	0.04 (2)	0.03 (2)
C10A	0.13 (2)	0.09 (2)	0.16 (3)	0.04 (2)	0.03 (2)	0.03 (2)
C9A	0.13 (3)	0.09 (2)	0.15 (3)	0.03 (2)	0.03 (2)	0.04 (2)
C8A	0.13 (2)	0.08 (2)	0.15 (3)	0.03 (2)	0.04 (2)	0.04 (2)
O1A	0.17 (4)	0.12 (3)	0.12 (3)	0.04 (3)	0.06 (3)	0.04 (3)
C14A	0.14 (3)	0.10 (2)	0.11 (3)	0.02 (2)	0.06 (2)	0.02 (2)
C16A	0.12 (3)	0.09 (3)	0.17 (3)	0.04 (2)	0.03 (3)	0.04 (3)
N1A	0.15 (4)	0.09 (3)	0.21 (5)	0.07 (3)	0.00 (4)	0.03 (4)
C801	0.07 (3)	0.14 (5)	0.09 (4)	0.00 (3)	0.01 (3)	0.00 (3)
C802	0.07 (3)	0.14 (5)	0.10 (4)	0.00 (3)	0.01 (3)	−0.01 (3)
C803	0.06 (3)	0.14 (5)	0.09 (4)	−0.01 (3)	0.00 (3)	−0.02 (3)
C804	0.05 (3)	0.15 (5)	0.09 (4)	−0.01 (3)	0.00 (3)	−0.01 (3)
C805	0.06 (3)	0.15 (5)	0.10 (4)	−0.01 (3)	0.00 (3)	0.00 (3)
C806	0.06 (3)	0.15 (5)	0.10 (4)	0.00 (3)	0.00 (3)	0.00 (3)

Geometric parameters (Å, º)

I405—Zn43	2.519 (12)	C311—H311	0.9500
I403—Zn42	2.521 (11)	C305—H305	0.9500
I406—Zn43	2.535 (12)	Zn41—I402	2.562 (15)
I404—Zn42	2.531 (11)	Zn41—I401	2.514 (15)
I302—Zn31	2.589 (9)	I304—Zn32	2.534 (9)
I301—Zn31	2.546 (8)	I303—Zn32	2.525 (8)
Zn42—N307	2.063 (18)	I305—Zn33	2.518 (10)
Zn42—N306	2.060 (18)	Zn33—I306	2.535 (10)
Zn43—N305^i	2.15 (3)	I502—Zn51	2.64 (10)
Zn43—N312	2.095 (18)	I501—Zn51	2.42 (10)
Zn31—N311^ii	2.050 (16)	I505—Zn53	2.51 (3)
Zn31—N301	2.055 (17)	I506—Zn53	2.52 (4)
N304—C307	1.37 (2)	O1B—H1BA	0.8400
N304—C308	1.364 (18)	O1B—C14B	1.43 (2)
N308—C326	1.326 (19)	C4B—C3B	1.3900
N308—C324	1.34 (2)	C4B—C5B	1.3900
N303—C307	1.31 (2)	C4B—C7B	1.49 (5)
N303—C306	1.33 (2)	C3B—H3B	0.9500
N302—C308	1.32 (2)	C3B—C2B	1.3900
N302—C306	1.31 (2)	C2B—H2B	0.9500
N305—C312	1.29 (2)	C2B—C1B	1.3900
N305—C311	1.32 (3)	C1B—H1B	0.9500
N305—Zn33^iii	2.01 (3)	C1B—C6B	1.3900
N305—Zn53^iii	2.35 (3)	C6B—H6B	0.9500
N307—C323	1.33 (2)	C6B—C5B	1.3900
N307—C319	1.30 (2)	C5B—C14B	1.53 (2)
N307—Zn32	2.065 (16)	C7B—C8B	1.3900
N311—C329	1.26 (3)	C7B—C12B	1.3900
N311—C330	1.31 (3)	C8B—C9B	1.3900
N311—Zn41^iv	2.24 (3)	C8B—C13B	1.54 (2)
N311—Zn51^iv	2.06 (10)	C9B—H9B	0.9500
N310—C326	1.327 (18)	C9B—C10B	1.3900
N310—C325	1.35 (2)	C10B—C11B	1.3900
N309—C324	1.342 (19)	C10B—C16B	1.46 (3)
N309—C325	1.28 (2)	C11B—H11B	0.9500
N312—C332	1.37 (2)	C11B—C12B	1.3900
N312—C336	1.34 (2)	C12B—C15B	1.54 (2)
N312—Zn33	2.094 (17)	N1B—C16B	1.19 (2)
N312—Zn53	1.58 (3)	C15B—H16A	0.9800
N306—C318	1.33 (2)	C15B—H16B	0.9800
N306—C314	1.34 (3)	C15B—H16C	0.9800
N306—Zn32	2.062 (17)	C14B—H14A	0.9900
N301—C301	1.30 (2)	C14B—H14B	0.9900
N301—C305	1.28 (3)	C13B—H13A	0.9800
N301—Zn41	2.05 (2)	C13B—H13B	0.9800
N301—Zn51	2.34 (10)	C13B—H13C	0.9800
C326—C334	1.50 (2)	C4A—C5A	1.3900
C307—C309	1.497 (19)	C4A—C3A	1.3900
C308—C316	1.50 (2)	C4A—C7A	1.520 (19)
C334—C333	1.39 (2)	C5A—C6A	1.3900
C334—C335	1.35 (2)	C5A—C14A	1.530 (18)
C303—C306	1.45 (3)	C6A—H6A	0.9500
C303—C302	1.34 (3)	C6A—C1A	1.3900
C303—C304	1.39 (3)	C1A—H1A	0.9500
C309—C313	1.40 (3)	C1A—C2A	1.3900
C309—C310	1.38 (2)	C2A—H2A	0.9500
C316—C317	1.35 (3)	C2A—C3A	1.3900
C316—C315	1.39 (2)	C3A—H3A	0.9500
C324—C321	1.49 (2)	C15A—H16D	0.9800
C332—H332	0.9500	C15A—H16E	0.9800
C332—C333	1.34 (2)	C15A—H16F	0.9800
C325—C327	1.51 (2)	C15A—C12A	1.54 (2)
C333—H333	0.9500	C13A—H13D	0.9800
C321—C322	1.38 (2)	C13A—H13E	0.9800
C321—C320	1.40 (2)	C13A—H13F	0.9800
C312—H312	0.9500	C13A—C8A	1.55 (2)
C312—C313	1.40 (2)	C7A—C12A	1.3900
C301—H301	0.9500	C7A—C8A	1.3900
C301—C302	1.41 (3)	C12A—C11A	1.3900
C327—C328	1.37 (2)	C11A—H11A	0.9500
C327—C331	1.35 (3)	C11A—C10A	1.3900
C317—H317	0.9500	C10A—C9A	1.3900
C317—C318	1.37 (3)	C10A—C16A	1.521 (17)
C335—H335	0.9500	C9A—H9A	0.9500
C335—C336	1.33 (2)	C9A—C8A	1.3900
C329—H329	0.9500	O1A—H1AA	0.8400
C329—C328	1.38 (3)	O1A—C14A	1.35 (7)
C329—Zn51^iv	2.58 (10)	C14A—H14C	0.9900
C313—H313	0.9500	C14A—H14D	0.9900
C323—H323	0.9500	C16A—N1A	1.19 (2)
C323—C322	1.33 (2)	C801—H80A	0.9900
C322—H322	0.9500	C801—H80B	0.9900
C302—H302	0.9500	C801—C802	1.536 (14)
C336—H336	0.9500	C801—C806	1.539 (14)
C315—H315	0.9500	C802—H80C	0.9900
C315—C314	1.37 (3)	C802—H80D	0.9900
C318—H318	0.9500	C802—C803	1.537 (14)
C330—H330	0.9500	C803—H80E	0.9900
C330—C331	1.37 (2)	C803—H80F	0.9900
C320—H320	0.9500	C803—C804	1.537 (14)
C320—C319	1.34 (3)	C804—H80G	0.9900
C314—H314	0.9500	C804—H80H	0.9900
C319—H319	0.9500	C804—C805	1.538 (13)
C328—H328	0.9500	C805—H80I	0.9900
C331—H331	0.9500	C805—H80J	0.9900
C310—H310	0.9500	C805—C806	1.540 (14)
C310—C311	1.42 (3)	C806—H80K	0.9900
C304—H304	0.9500	C806—H80L	0.9900
C304—C305	1.42 (3)
I403—Zn42—I404	127.5 (6)	N301—Zn41—I402	109.2 (9)
N307—Zn42—I403	104.8 (6)	N301—Zn41—I401	105.3 (8)
N307—Zn42—I404	110.5 (7)	I401—Zn41—I402	122.6 (8)
N306—Zn42—I403	105.0 (7)	N307—Zn32—I304	101.6 (6)
N306—Zn42—I404	104.3 (7)	N307—Zn32—I303	110.3 (6)
N306—Zn42—N307	101.9 (7)	N306—Zn32—N307	101.7 (7)
I405—Zn43—I406	132.9 (11)	N306—Zn32—I304	109.8 (6)
N305^i—Zn43—I405	104.5 (9)	N306—Zn32—I303	107.6 (6)
N305^i—Zn43—I406	110.7 (9)	I303—Zn32—I304	123.7 (4)
N312—Zn43—I405	107.4 (7)	N305^i—Zn33—N312	98.8 (9)
N312—Zn43—I406	100.2 (8)	N305^i—Zn33—I305	108.5 (8)
N312—Zn43—N305^i	94.3 (10)	N305^i—Zn33—I306	108.4 (8)
I301—Zn31—I302	123.2 (3)	N312—Zn33—I305	110.6 (7)
N311^ii—Zn31—I302	103.0 (6)	N312—Zn33—I306	105.8 (7)
N311^ii—Zn31—I301	112.4 (7)	I305—Zn33—I306	122.1 (7)
N311^ii—Zn31—N301	105.3 (6)	N311^ii—Zn51—N301	95 (4)
N301—Zn31—I302	105.6 (6)	N311^ii—Zn51—C329^ii	28.9 (15)
N301—Zn31—I301	106.0 (6)	N311^ii—Zn51—I502	97 (3)
C308—N304—C307	111.8 (15)	N311^ii—Zn51—I501	125 (4)
C326—N308—C324	115.5 (13)	N301—Zn51—C329^ii	110 (4)
C307—N303—C306	114.4 (13)	N301—Zn51—I502	87 (3)
C306—N302—C308	115.2 (13)	N301—Zn51—I501	117 (4)
Zn43^iii—N305—Zn53^iii	19.1 (8)	C329^ii—Zn51—I502	122 (4)
C312—N305—Zn43^iii	123.6 (14)	I501—Zn51—I502	127 (4)
C312—N305—C311	117.8 (14)	N305^i—Zn53—I505	107.8 (12)
C312—N305—Zn33^iii	124.2 (14)	N305^i—Zn53—I506	85.9 (11)
C312—N305—Zn53^iii	135.8 (15)	N312—Zn53—N305^i	103.2 (12)
C311—N305—Zn43^iii	118.5 (12)	N312—Zn53—I505	125.5 (18)
C311—N305—Zn33^iii	117.9 (12)	N312—Zn53—I506	107.3 (17)
C311—N305—Zn53^iii	103.4 (14)	I505—Zn53—I506	118.5 (10)
Zn33^iii—N305—Zn53^iii	18.4 (8)	C14B—O1B—H1BA	109.5
C323—N307—Zn42	124.0 (12)	C3B—C4B—C5B	120.0
C323—N307—Zn32	122.4 (12)	C3B—C4B—C7B	116 (3)
C319—N307—Zn42	119.6 (13)	C5B—C4B—C7B	124 (3)
C319—N307—C323	116.4 (16)	C4B—C3B—H3B	120.0
C319—N307—Zn32	121.2 (13)	C4B—C3B—C2B	120.0
C329—N311—Zn31^iv	121.8 (14)	C2B—C3B—H3B	120.0
C329—N311—C330	117.2 (16)	C3B—C2B—H2B	120.0
C329—N311—Zn41^iv	133.3 (14)	C3B—C2B—C1B	120.0
C329—N311—Zn51^iv	99 (3)	C1B—C2B—H2B	120.0
C330—N311—Zn31^iv	121.0 (15)	C2B—C1B—H1B	120.0
C330—N311—Zn41^iv	109.6 (15)	C6B—C1B—C2B	120.0
C330—N311—Zn51^iv	144 (3)	C6B—C1B—H1B	120.0
C326—N310—C325	114.6 (15)	C1B—C6B—H6B	120.0
C325—N309—C324	116.0 (14)	C1B—C6B—C5B	120.0
C332—N312—Zn43	122.4 (12)	C5B—C6B—H6B	120.0
C332—N312—Zn33	125.4 (11)	C4B—C5B—C14B	128 (4)
C332—N312—Zn53	110.5 (15)	C6B—C5B—C4B	120.0
C336—N312—Zn43	122.1 (13)	C6B—C5B—C14B	112 (4)
C336—N312—C332	115.3 (13)	C8B—C7B—C4B	120 (3)
C336—N312—Zn33	119.3 (12)	C8B—C7B—C12B	120.0
C336—N312—Zn53	133.0 (15)	C12B—C7B—C4B	120 (3)
C318—N306—Zn42	121.6 (15)	C7B—C8B—C13B	123 (4)
C318—N306—C314	118.0 (17)	C9B—C8B—C7B	120.0
C318—N306—Zn32	123.5 (14)	C9B—C8B—C13B	117 (4)
C314—N306—Zn42	120.5 (12)	C8B—C9B—H9B	120.0
C314—N306—Zn32	118.6 (12)	C8B—C9B—C10B	120.0
C301—N301—Zn31	123.5 (14)	C10B—C9B—H9B	120.0
C301—N301—Zn41	130.7 (14)	C9B—C10B—C16B	121 (2)
C301—N301—Zn51	108 (3)	C11B—C10B—C9B	120.0
C305—N301—Zn31	118.9 (14)	C11B—C10B—C16B	119 (2)
C305—N301—C301	117.5 (18)	C10B—C11B—H11B	120.0
C305—N301—Zn41	110.1 (14)	C10B—C11B—C12B	120.0
C305—N301—Zn51	133 (3)	C12B—C11B—H11B	120.0
N308—C326—N310	124.4 (14)	C7B—C12B—C15B	121 (5)
N308—C326—C334	118.2 (13)	C11B—C12B—C7B	120.0
N310—C326—C334	117.3 (14)	C11B—C12B—C15B	119 (5)
N304—C307—C309	113.7 (15)	N1B—C16B—C10B	174 (7)
N303—C307—N304	126.4 (13)	C12B—C15B—H16A	109.5
N303—C307—C309	119.5 (14)	C12B—C15B—H16B	109.5
N304—C308—C316	115.3 (15)	C12B—C15B—H16C	109.5
N302—C308—N304	125.7 (14)	H16A—C15B—H16B	109.5
N302—C308—C316	118.9 (13)	H16A—C15B—H16C	109.5
C333—C334—C326	121.4 (16)	H16B—C15B—H16C	109.5
C335—C334—C326	120.3 (14)	O1B—C14B—C5B	108 (4)
C335—C334—C333	118.3 (16)	O1B—C14B—H14A	110.1
C302—C303—C306	121.9 (16)	O1B—C14B—H14B	110.1
C302—C303—C304	116.2 (19)	C5B—C14B—H14A	110.1
C304—C303—C306	121.9 (19)	C5B—C14B—H14B	110.1
C313—C309—C307	121.4 (15)	H14A—C14B—H14B	108.4
C310—C309—C307	118.6 (17)	C8B—C13B—H13A	109.5
C310—C309—C313	120.0 (15)	C8B—C13B—H13B	109.5
C317—C316—C308	122.4 (14)	C8B—C13B—H13C	109.5
C317—C316—C315	119.4 (17)	H13A—C13B—H13B	109.5
C315—C316—C308	118.1 (18)	H13A—C13B—H13C	109.5
N308—C324—C321	116.4 (13)	H13B—C13B—H13C	109.5
N309—C324—N308	123.6 (16)	C5A—C4A—C3A	120.0
N309—C324—C321	119.7 (14)	C5A—C4A—C7A	121.1 (15)
N303—C306—C303	116.7 (15)	C3A—C4A—C7A	118.8 (15)
N302—C306—N303	126.1 (16)	C4A—C5A—C6A	120.0
N302—C306—C303	117.1 (15)	C4A—C5A—C14A	120 (2)
N312—C332—H332	118.3	C6A—C5A—C14A	117 (2)
C333—C332—N312	123.4 (15)	C5A—C6A—H6A	120.0
C333—C332—H332	118.3	C1A—C6A—C5A	120.0
N310—C325—C327	113.5 (17)	C1A—C6A—H6A	120.0
N309—C325—N310	125.7 (14)	C6A—C1A—H1A	120.0
N309—C325—C327	120.7 (16)	C6A—C1A—C2A	120.0
C334—C333—H333	120.8	C2A—C1A—H1A	120.0
C332—C333—C334	118.4 (18)	C1A—C2A—H2A	120.0
C332—C333—H333	120.8	C1A—C2A—C3A	120.0
C322—C321—C324	122.4 (14)	C3A—C2A—H2A	120.0
C322—C321—C320	115.6 (16)	C4A—C3A—H3A	120.0
C320—C321—C324	121.9 (15)	C2A—C3A—C4A	120.0
N305—C312—H312	117.5	C2A—C3A—H3A	120.0
N305—C312—C313	125.0 (18)	H16D—C15A—H16E	109.5
C313—C312—H312	117.5	H16D—C15A—H16F	109.5
N301—C301—H301	118.1	H16E—C15A—H16F	109.5
N301—C301—C302	123.7 (18)	C12A—C15A—H16D	109.5
C302—C301—H301	118.1	C12A—C15A—H16E	109.5
C328—C327—C325	120.9 (18)	C12A—C15A—H16F	109.5
C331—C327—C325	122.0 (16)	H13D—C13A—H13E	109.5
C331—C327—C328	117.0 (16)	H13D—C13A—H13F	109.5
C316—C317—H317	119.6	H13E—C13A—H13F	109.5
C316—C317—C318	120.9 (16)	C8A—C13A—H13D	109.5
C318—C317—H317	119.6	C8A—C13A—H13E	109.5
C334—C335—H335	119.9	C8A—C13A—H13F	109.5
C336—C335—C334	120.3 (15)	C12A—C7A—C4A	118.4 (15)
C336—C335—H335	119.9	C12A—C7A—C8A	120.0
N311—C329—H329	117.8	C8A—C7A—C4A	121.3 (15)
N311—C329—C328	124.5 (19)	C7A—C12A—C15A	126 (4)
N311—C329—Zn51^iv	52 (2)	C7A—C12A—C11A	120.0
C328—C329—H329	117.8	C11A—C12A—C15A	114 (4)
C328—C329—Zn51^iv	177 (3)	C12A—C11A—H11A	120.0
Zn51^iv—C329—H329	65.6	C10A—C11A—C12A	120.0
C309—C313—C312	116.5 (16)	C10A—C11A—H11A	120.0
C309—C313—H313	121.7	C11A—C10A—C9A	120.0
C312—C313—H313	121.7	C11A—C10A—C16A	119 (2)
N307—C323—H323	119.1	C9A—C10A—C16A	121 (2)
C322—C323—N307	121.8 (17)	C10A—C9A—H9A	120.0
C322—C323—H323	119.1	C8A—C9A—C