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

IUCrJ
Volume 10| Part 4| July 2023| Pages 497-508
ISSN: 2052-2525

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

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

Edited by P. Lightfoot, Formby, Liverpool, United Kingdom (Received 14 April 2023; accepted 8 June 2023; online 1 July 2023)

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[Inokuma, Y., Yoshioka, S., Ariyoshi, J., Arai, T., Hitora, Y., Takada, K., Matsunaga, S., Rissanen, K. & Fujita, M. (2013). Nature, 495, 461-466.]), 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[Kawahata, M., Komagawa, S., Ohara, K., Fujita, M. & Yamaguchi, K. (2016). Tetrahedron Lett. 57, 4633-4636.]; Yoshioka et al., 2016[Yoshioka, S., Inokuma, Y., Duplan, V., Dubey, R. & Fujita, M. (2016). J. Am. Chem. Soc. 138, 10140-10142.]; Zigon et al., 2017[Zigon, N., Kikuchi, T., Ariyoshi, J., Inokuma, Y. & Fujita, M. (2017). Chem. Asian J. 12, 1057-1061.]; Wada et al., 2018[Wada, N., Kersten, R. D., Iwai, T., Lee, S., Sakurai, F., Kikuchi, T., Fujita, D., Fujita, M. & Weng, J. K. (2018). Angew. Chem. Int. Ed. 57, 3671-3675.]; Habib et al., 2020[Habib, F., Tocher, D. A., Press, N. J. & Carmalt, C. J. (2020). Microporous Mesoporous Mater. 308, 110548.]). A range of applications of the CS method are detailed in two comprehensive reviews (Zigon et al., 2021[Zigon, N., Duplan, V., Wada, N. & Fujita, M. (2021). Angew. Chem. Int. Ed. 60, 25204-25222.]; Du et al., 2018[Du, Q., Peng, J., Wu, P. & He, H. (2018). TrAC Trends Anal. Chem. 102, 290-310.]).

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[Rosenberger, L., von Essen, C., Khutia, A., Kühn, C., Urbahns, K., Georgi, K., Hartmann, R. W. & Badolo, L. (2020). Drug Metab. Dispos. 48, 587-593.], 2021[Rosenberger, L., von Essen, C., Khutia, A., Kühn, C., Georgi, K., Hirsch, A. K. H., Hartmann, R. W. & Badolo, L. (2021). Eur. J. Pharm. Sci. 164, 105884.]) 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[Wada, N., Kageyama, K., Jung, Y., Mitsuhashi, T. & Fujita, M. (2021). Org. Lett. 23, 9288-9291.]; Taniguchi et al., 2022[Taniguchi, Y., Kikuchi, T., Sato, S. & Fujita, M. (2022). Chem. Eur. J. 28, e202103339.]). 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[Hayes, L. M., Knapp, C. E., Nathoo, K. Y., Press, N. J., Tocher, D. A. & Carmalt, C. J. (2016). Cryst. Growth Des. 16, 3465-3472.], 2017[Hayes, L. M., Press, N. J., Tocher, D. A. & Carmalt, C. J. (2017). Cryst. Growth Des. 17, 858-863.]).

Here we present 13 closely related bi­aryl analyte molecules, synthesized at the University of Southampton (Pearce, 2022[Pearce, J. E. (2022). PhD thesis. University of Southampton.]), 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[Desiraju, G. R. (1989). Crystal Engineering: The Design of Organic Solids. Amsterdam: Elsevier.]). 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[Tanimoto, T. T. (1957). IBM Internal Report, 17 November. IBM, New York, USA.]). 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[link] 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]
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 (Uiso = 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 (Uiso = 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[link]. 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[link] 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]
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[link].

[Figure 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[link].

[Figure 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[Hayes, L. M., Knapp, C. E., Nathoo, K. Y., Press, N. J., Tocher, D. A. & Carmalt, C. J. (2016). Cryst. Growth Des. 16, 3465-3472.]). The disorder of molecules is also observed for other compounds in this study (discussed in Section S4[link] 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[link].

[Figure 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[Sakurai, F., Khutia, A., Kikuchi, T. & Fujita, M. (2017). Chem. Eur. J. 23, 15035-15040.]).

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[link], 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]
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[link].

[Figure 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[Hunter, C. A. & Sanders, J. K. M. (1990). J. Am. Chem. Soc. 112, 5525-5534.]). 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[link], while accompanying full lists of interactions and a detailed summary can be found in Sections S6 and S7 of the supporting information.

[Figure 8]
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[link]. 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[link].

[Figure 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[link].

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[Rosenberger, L., von Essen, C., Khutia, A., Kühn, C., Urbahns, K., Georgi, K., Hartmann, R. W. & Badolo, L. (2020). Drug Metab. Dispos. 48, 587-593.]).

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[link] and the accompanying full interaction tables and a group summary are given in Sections S6 and S7 of the supporting information.

[Figure 10]
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[link]. 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]
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[Dunitz, J. D. & Taylor, R. (1997). Chem. Eur. J. 3, 89-98.]). 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[link].

[Figure 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[link] and additional tabulation is provided in Sections S6 and S7 of the supporting information.

[Figure 13]
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[link].

[Figure 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[link].

[Figure 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[link].

[Figure 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[Metherall, J. P., Carroll, R. C., Coles, S. J., Hall, M. J. & Probert, M. R. (2023). Chem. Soc. Rev. 52, 1995-2010.]). 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[Zigon, N., Hoshino, M., Yoshioka, S., Inokuma, Y. & Fujita, M. (2015). Angew. Chem. Int. Ed.54, 9033-9037.]); Sheldrick (2015[Sheldrick, G. M. (2015). Acta Cryst. C71, 3-8.]); Spek (2003[Spek, A. L. (2003). J. Appl. Cryst. 36, 7-13.]); Ramadhar et al. (2015[Ramadhar, T. R., Zheng, S. L., Chen, Y. S. & Clardy, J. (2015). Chem. Commun. 51, 11252-11255.]); Groom et al. (2016[Groom, C. R., Bruno, I. J., Lightfoot, M. P. & Ward, S. C. (2016). Acta Cryst. B72, 171-179.]); Biradha et al (2002[Biradha, K., Hongo, Y. & Fujita, M. (2002). Angew. Chem. Int. Ed. 41, 3395-3398.]); Dolomanov et al. (2009[Dolomanov, O. V., Bourhis, L. J., Gildea, R. J., Howard, J. A. K. & Puschmann, H. (2009). J. Appl. Cryst. 42, 339-341.]).

Supporting information


Computing details top

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) top
Crystal data top
C36H24I6N12Zn3·1.01(C16H18O)·0.155(C6H12)F(000) = 6904
Mr = 1824.46Dx = 1.515 Mg m3
Monoclinic, C2/cCu Kα radiation, λ = 1.54184 Å
a = 35.5224 (6) ÅCell parameters from 11664 reflections
b = 14.9127 (2) Åθ = 2.9–73.4°
c = 30.9220 (5) ŵ = 19.52 mm1
β = 102.400 (2)°T = 100 K
V = 15998.3 (4) Å3Block, colourless
Z = 80.23 × 0.15 × 0.06 mm
Data collection top
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 HF13103 reflections with I > 2σ(I)
Varimax focusing mirrors monochromatorRint = 0.019
Detector resolution: 10 pixels mm-1θmax = 68.3°, θmin = 2.9°
profile data from ω–scansh = 4142
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 = 178
Tmin = 0.104, Tmax = 0.392l = 3637
52459 measured reflections
Refinement top
Refinement on F2Primary atom site location: dual
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.048H-atom parameters constrained
wR(F2) = 0.145 w = 1/[σ2(Fo2) + (0.0604P)2 + 80.9999P]
where P = (Fo2 + 2Fc2)/3
S = 1.16(Δ/σ)max = 0.001
14531 reflectionsΔρmax = 0.66 e Å3
1054 parametersΔρmin = 0.79 e Å3
322 restraints
Special details top

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

Refinement. All non-hydrogen atoms for framework and guest molecules were resolved from the electron difference map (EDM). 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 (Å2) top
xyzUiso*/UeqOcc. (<1)
I3030.39107 (5)0.26009 (13)0.39610 (10)0.0690 (4)0.6268
I3050.10553 (8)0.2597 (2)0.06588 (10)0.0618 (5)0.528
I3040.36020 (7)0.41452 (17)0.50837 (7)0.0700 (4)0.6268
I3020.63241 (18)0.6754 (3)0.20234 (15)0.0882 (10)0.571
I3010.74092 (13)0.7263 (3)0.30676 (17)0.0767 (8)0.571
I3060.01370 (12)0.3688 (3)0.13265 (15)0.0750 (6)0.528
Zn320.37784 (11)0.4046 (3)0.43217 (14)0.0525 (10)0.6268
Zn330.0720 (2)0.3823 (7)0.0995 (3)0.0483 (9)0.528
Zn310.67727 (19)0.6477 (6)0.2772 (2)0.0580 (13)0.571
N3080.21958 (12)0.5532 (3)0.27153 (15)0.0456 (10)
N3040.52462 (13)0.7272 (3)0.47095 (15)0.0492 (10)
N3090.23616 (13)0.6919 (3)0.30818 (15)0.0494 (10)
N3030.57638 (14)0.7769 (3)0.43996 (15)0.0509 (10)
N3070.33417 (13)0.4712 (3)0.38872 (16)0.0532 (11)
N3100.18067 (13)0.6805 (3)0.24980 (16)0.0498 (10)
N3020.54045 (14)0.6491 (3)0.41026 (17)0.0570 (12)
N3050.56409 (15)1.0134 (3)0.55194 (16)0.0560 (12)
N3120.11445 (15)0.4473 (3)0.14540 (17)0.0622 (14)
N3010.64299 (17)0.6635 (4)0.32289 (19)0.0655 (13)
N3110.18702 (15)1.0089 (3)0.27858 (17)0.0577 (12)
N3060.42347 (14)0.4902 (3)0.43677 (18)0.0599 (13)
C3070.55290 (15)0.7849 (4)0.46772 (18)0.0480 (12)
C3080.51910 (16)0.6615 (4)0.44037 (19)0.0519 (13)
C3260.18931 (16)0.5950 (3)0.24676 (18)0.0472 (12)
C3210.27381 (15)0.5585 (3)0.33313 (18)0.0469 (12)
C3240.24130 (15)0.6041 (3)0.30278 (18)0.0465 (12)
C3340.16332 (16)0.5420 (3)0.21182 (18)0.0503 (13)
C3090.55709 (16)0.8648 (3)0.49703 (17)0.0479 (12)
C3160.48622 (16)0.6014 (4)0.4399 (2)0.0532 (13)
C3250.20572 (16)0.7270 (3)0.28019 (19)0.0487 (12)
C3330.17184 (17)0.4552 (4)0.20169 (19)0.0553 (14)
H3330.1945140.4266300.2176030.066*
C3220.28052 (17)0.4692 (4)0.3277 (2)0.0584 (15)
H3220.2643960.4362210.3046700.070*
C3030.59508 (17)0.6922 (4)0.3810 (2)0.0585 (14)
C3060.56929 (16)0.7065 (4)0.41251 (19)0.0541 (13)
C3270.19898 (16)0.8251 (3)0.2808 (2)0.0509 (13)
C3230.31066 (17)0.4273 (4)0.3558 (2)0.0613 (16)
H3230.3149710.3653030.3517010.074*
C3320.14696 (18)0.4104 (4)0.16812 (19)0.0573 (14)
H3320.1532480.3511030.1609470.069*
C3120.53400 (18)0.9610 (4)0.54779 (19)0.0570 (14)
H3120.5147310.9752740.5637580.068*
C3190.32764 (18)0.5585 (4)0.3938 (2)0.0661 (18)
H3190.3441720.5902500.4170490.079*
C3130.52906 (17)0.8850 (4)0.52086 (19)0.0549 (14)
H3130.5070340.8478080.5188090.066*
C3200.29801 (19)0.6043 (4)0.3669 (2)0.0626 (16)
H3200.2942260.6663410.3715020.075*
C3300.1609 (2)0.9536 (4)0.2547 (3)0.0700 (18)
H3300.1379030.9781030.2372820.084*
C3010.6533 (2)0.7161 (5)0.3580 (2)0.0701 (17)
H3010.6779430.7437880.3630000.084*
C3170.47063 (18)0.5906 (4)0.4757 (2)0.0601 (15)
H3170.4810720.6220880.5023000.072*
C3180.43942 (18)0.5337 (4)0.4738 (2)0.0626 (16)
H3180.4291990.5255150.4995220.075*
C3290.21852 (19)0.9741 (4)0.3034 (2)0.0622 (15)
H3290.2372021.0135120.3199920.075*
C3100.5879 (2)0.9204 (5)0.5010 (2)0.0700 (18)
H3100.6074300.9086690.4850020.084*
C3280.22555 (19)0.8823 (4)0.3063 (2)0.0604 (15)
H3280.2480820.8593100.3253420.073*
C3350.1304 (2)0.5802 (4)0.1878 (3)0.086 (3)
H3350.1244520.6407170.1931100.103*
C3310.16651 (19)0.8620 (4)0.2545 (3)0.0688 (18)
H3310.1479860.8245870.2362850.083*
C3110.5906 (2)0.9947 (5)0.5287 (2)0.0743 (19)
H3110.6121231.0335220.5311850.089*
C3020.6304 (2)0.7327 (5)0.3873 (2)0.0699 (17)
H3020.6388190.7718240.4116470.084*
C3140.4381 (2)0.5034 (6)0.4013 (3)0.090 (3)
H3140.4265560.4737190.3745720.109*
C3360.1058 (2)0.5311 (4)0.1558 (3)0.093 (3)
H3360.0821990.5572200.1408840.112*
C3150.4691 (2)0.5576 (6)0.4014 (3)0.086 (2)
H3150.4788020.5650340.3752790.103*
C3050.6088 (3)0.6241 (7)0.3174 (3)0.103 (3)
H3050.6010950.5849070.2928840.123*
C3040.5843 (3)0.6370 (7)0.3449 (3)0.105 (3)
H3040.5599170.6080490.3393170.126*
C7A0.2761 (2)1.0195 (4)0.4748 (2)0.057 (3)0.5354
C12A0.2990 (2)1.0741 (5)0.4546 (2)0.055 (2)0.5354
C11A0.3096 (2)1.1589 (4)0.4716 (2)0.058 (3)0.5354
H11A0.3252531.1961950.4578600.070*0.5354
C10A0.2973 (2)1.1890 (4)0.5089 (2)0.064 (3)0.5354
H10A0.3045561.2469690.5204870.076*0.5354
C9A0.2744 (2)1.1344 (5)0.5290 (2)0.060 (3)0.5354
H9A0.2660071.1550330.5544520.072*0.2141
C8A0.2638 (2)1.0496 (4)0.5120 (2)0.062 (3)0.5354
H8A0.2481551.0123200.5257900.074*0.2141
C16A0.3114 (4)1.0470 (10)0.4138 (4)0.072 (3)0.5354
H16A0.3274710.9931690.4197350.109*0.3212
H16B0.3262431.0957360.4042730.109*0.3212
H16C0.2886491.0342710.3904530.109*0.3212
H16D0.3376771.0711960.4159570.087*0.2141
H16E0.3136880.9808680.4144750.087*0.2141
C4A0.2634 (3)0.9296 (5)0.4553 (3)0.075 (4)0.5354
C5A0.2283 (3)0.9184 (6)0.4256 (3)0.081 (4)0.5354
C6A0.2163 (3)0.8333 (7)0.4103 (3)0.096 (5)0.5354
H6A0.1923380.8256280.3900110.115*0.5354
C1A0.2394 (3)0.7592 (5)0.4247 (3)0.097 (6)0.5354
H1A0.2311750.7010150.4142960.117*0.5354
C2A0.2745 (3)0.7704 (5)0.4544 (4)0.115 (8)0.5354
H2A0.2902180.7197980.4643030.138*0.3212
C3A0.2865 (3)0.8556 (6)0.4697 (3)0.087 (4)0.5354
H3A0.3104250.8631950.4900260.104*0.3212
I4050.11449 (13)0.2663 (3)0.05776 (15)0.0973 (13)0.4472
Zn430.0789 (3)0.3804 (8)0.0944 (4)0.067 (2)0.4472
I4060.02073 (15)0.3521 (4)0.12741 (17)0.1052 (14)0.4472
I4030.39174 (16)0.2669 (3)0.4008 (2)0.140 (3)0.319
Zn420.3749 (3)0.4095 (6)0.4355 (3)0.082 (4)0.319
I4040.3526 (2)0.4117 (6)0.5083 (2)0.141 (3)0.319
I5030.3961 (6)0.2691 (11)0.3757 (5)0.080*0.0542
I5040.3557 (6)0.3786 (17)0.4961 (7)0.080*0.0542
Zn520.3721 (19)0.401 (4)0.438 (3)0.080*0.0542
I5050.1411 (7)0.2768 (17)0.0507 (8)0.080*0.0248
I5060.0443 (7)0.3239 (16)0.1114 (8)0.080*0.0248
Zn530.1000 (11)0.384 (2)0.0824 (17)0.080*0.0248
C15A0.2637 (5)1.1687 (14)0.5700 (7)0.059 (4)0.3212
H15A0.2871801.1800090.5925890.089*0.3212
H15B0.2478441.1240970.5809990.089*0.3212
H15C0.2491661.2246610.5633220.089*0.3212
C13A0.2454 (6)0.9872 (14)0.5400 (7)0.063 (5)0.3212
H13A0.2213190.9632670.5221210.095*0.3212
H13B0.2398711.0201530.5653310.095*0.3212
H13C0.2630460.9375550.5506600.095*0.3212
O2A0.2902 (5)1.0700 (15)0.3728 (7)0.090 (9)0.2141
H2AA0.2819501.0232640.3586890.134*0.2141
C14A0.2038 (5)1.0009 (13)0.4117 (5)0.091 (4)0.5354
H14C0.1981201.0300480.4379690.136*0.2141
H14D0.1796220.9832070.3917230.136*0.2141
H14E0.2177821.0426910.3964010.136*0.2788
H14A0.2035931.0376440.4382990.109*0.3212
H14B0.2159081.0370800.3915450.109*0.2141
C4B0.4785 (6)0.4766 (10)0.2629 (6)0.105 (7)0.2867
C5B0.5071 (6)0.4866 (12)0.2388 (7)0.135 (9)0.2867
C6B0.5217 (6)0.5712 (13)0.2333 (7)0.136 (10)0.2867
H6B0.5412810.5780340.2168620.163*0.2867
C1B0.5079 (6)0.6458 (11)0.2519 (7)0.132 (10)0.2867
H1B0.5179060.7036280.2481100.158*0.2867
C2B0.4793 (6)0.6358 (11)0.2760 (6)0.117 (9)0.2867
H2B0.4697970.6867760.2886530.141*0.2867
C3B0.4646 (6)0.5512 (12)0.2815 (6)0.098 (8)0.2867
H3B0.4450620.5443290.2979500.117*0.2867
C7B0.4664 (6)0.3828 (11)0.2718 (7)0.114 (7)0.2867
C8B0.4820 (7)0.3378 (15)0.3109 (7)0.139 (8)0.2867
C9B0.4709 (8)0.2502 (16)0.3170 (9)0.156 (9)0.2867
C10B0.4440 (8)0.2076 (13)0.2841 (11)0.157 (10)0.2867
H10B0.4363900.1477640.2882460.188*0.2867
C11B0.4284 (7)0.2527 (16)0.2450 (10)0.150 (9)0.2867
H11B0.4100460.2236110.2224610.180*0.2867
C12B0.4396 (6)0.3403 (15)0.2389 (7)0.126 (8)0.2867
O1B0.5616 (9)0.399 (3)0.2239 (15)0.201 (15)0.2867
H1BA0.5679390.3489400.2153800.302*0.2867
C7C0.3903 (6)1.0718 (13)0.1620 (8)0.097 (7)0.1912
C12C0.3550 (6)1.0274 (14)0.1540 (8)0.083 (7)0.1912
C11C0.3510 (7)0.9486 (13)0.1765 (9)0.077 (7)0.1912
H11C0.3269070.9182200.1710990.093*0.1912
C10C0.3821 (8)0.9142 (13)0.2071 (9)0.086 (8)0.1912
H10C0.3793790.8603000.2225180.103*0.1912
C9C0.4174 (8)0.9586 (15)0.2151 (9)0.098 (8)0.1912
C8C0.4214 (6)1.0374 (14)0.1925 (9)0.093 (8)0.1912
C15C0.4512 (13)0.906 (3)0.2398 (18)0.127 (15)0.1912
H15G0.4460190.8858530.2681280.190*0.1912
H15H0.4742270.9437980.2451550.190*0.1912
H15I0.4553010.8536080.2221660.190*0.1912
O1A0.1667 (6)0.983 (2)0.3911 (9)0.153 (11)0.3212
H1AA0.1627280.9273990.3919490.229*0.3212
C17A0.3225 (13)0.863 (2)0.5071 (13)0.086 (12)0.2141
H17A0.3405190.9056300.4986790.129*0.2141
H17B0.3348720.8036790.5121480.129*0.2141
H17C0.3151260.8829630.5342160.129*0.2141
C18A0.2954 (14)0.693 (3)0.474 (2)0.120 (18)0.2141
H18A0.2779180.6524840.4851690.180*0.2141
H18B0.3162040.7117640.4986070.180*0.2141
H18C0.3063990.6617810.4517320.180*0.2141
I4020.6245 (3)0.6669 (5)0.2001 (3)0.100 (2)0.4038
Zn410.6722 (3)0.6426 (9)0.2735 (3)0.070 (2)0.4038
I4010.7325 (2)0.7392 (5)0.2962 (3)0.0844 (14)0.4038
I5010.7573 (7)0.7125 (18)0.3337 (8)0.080*0.0253
I5020.6605 (7)0.7027 (16)0.2201 (8)0.080*0.0253
Zn510.7010 (15)0.643 (3)0.3040 (17)0.080*0.0253
C16C0.3206 (8)1.064 (2)0.1215 (11)0.100 (12)0.1912
H16I0.3141971.1236690.1311860.151*0.1912
H16J0.2985341.0238400.1201310.151*0.1912
H16K0.3266321.0684800.0921180.151*0.1912
C14C0.4168 (16)1.108 (2)0.0811 (16)0.140 (12)0.1912
H14H0.4287831.0613010.1025380.168*0.1912
H14I0.3963521.0801360.0581990.168*0.1912
C13C0.4603 (9)1.085 (3)0.2016 (18)0.129 (16)0.1912
H13G0.4702001.0870420.1743640.194*0.1912
H13H0.4785521.0521590.2244630.194*0.1912
H13I0.4572631.1461320.2118630.194*0.1912
C4C0.3920 (9)1.1719 (14)0.1456 (9)0.119 (8)0.1912
C5C0.4009 (10)1.1861 (17)0.1045 (9)0.140 (10)0.1912
C6C0.4006 (12)1.273 (2)0.0876 (10)0.141 (11)0.1912
H6C0.4067101.2821730.0595130.169*0.1912
C1C0.3914 (12)1.3448 (15)0.1118 (13)0.139 (11)0.1912
H1C0.3912471.4038370.1002280.167*0.1912
C2C0.3825 (11)1.3306 (16)0.1529 (12)0.128 (11)0.1912
H2C0.3762481.3800210.1694070.154*0.1912
C3C0.3828 (9)1.2442 (18)0.1698 (9)0.105 (9)0.1912
H3C0.3767131.2345410.1978730.126*0.1912
O1C0.4452 (14)1.153 (4)0.0617 (19)0.190 (17)0.1912
H1CA0.4518261.1189920.0429260.284*0.1912
C16B0.4243 (10)0.394 (2)0.1975 (10)0.133 (12)0.2867
H16F0.4103700.4464090.2048830.199*0.2867
H16G0.4068120.3565000.1760330.199*0.2867
H16H0.4458740.4135380.1846520.199*0.2867
C13B0.5124 (11)0.380 (3)0.3484 (11)0.160 (15)0.2867
H13D0.5352400.3965010.3371110.240*0.2867
H13E0.5197250.3368630.3726310.240*0.2867
H13F0.5016550.4338990.3593750.240*0.2867
C15B0.4919 (13)0.203 (3)0.3597 (14)0.193 (17)0.2867
H15D0.5196130.2155210.3647410.290*0.2867
H15E0.4877030.1380300.3567250.290*0.2867
H15F0.4819090.2250120.3849020.290*0.2867
C14B0.5214 (10)0.401 (2)0.2212 (12)0.162 (12)0.2867
H14F0.5144100.3492670.2381730.194*0.2867
H14G0.5080100.3928750.1899250.194*0.2867
C8010.4125 (8)0.979 (3)0.1422 (11)0.080*0.1546
H80A0.4194571.0415250.1516400.096*0.1546
H80B0.4266310.9637610.1188420.096*0.1546
C8020.4263 (9)0.917 (3)0.1817 (12)0.080*0.1546
H80C0.4537580.9296630.1947290.096*0.1546
H80D0.4243450.8540350.1713390.096*0.1546
C8030.4027 (10)0.929 (4)0.2174 (9)0.080*0.1546
H80E0.4093200.8798230.2394470.096*0.1546
H80F0.4096340.9862930.2328610.096*0.1546
C8040.3596 (9)0.927 (3)0.1978 (12)0.080*0.1546
H80G0.3519570.8641600.1898410.096*0.1546
H80H0.3460010.9456150.2211530.096*0.1546
C8050.3456 (9)0.985 (3)0.1574 (12)0.080*0.1546
H80I0.3462181.0488720.1668670.096*0.1546
H80J0.3185020.9698270.1441280.096*0.1546
C8060.3695 (9)0.976 (3)0.1221 (9)0.080*0.1546
H80K0.3631800.9179200.1064790.096*0.1546
H80L0.3626741.0245160.1001420.096*0.1546
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
I3030.0710 (8)0.0437 (7)0.0859 (8)0.0073 (5)0.0030 (7)0.0044 (6)
I3050.0749 (7)0.0326 (6)0.0671 (11)0.0006 (4)0.0086 (7)0.0008 (7)
I3040.0769 (8)0.0692 (7)0.0622 (7)0.0164 (6)0.0115 (7)0.0137 (5)
I3020.138 (2)0.0509 (12)0.0808 (17)0.0273 (17)0.0343 (16)0.0237 (11)
I3010.0867 (15)0.0395 (13)0.118 (2)0.0200 (11)0.0522 (14)0.0243 (13)
I3060.0818 (9)0.0726 (13)0.0711 (8)0.0312 (8)0.0177 (7)0.0065 (8)
Zn320.0465 (15)0.042 (2)0.0643 (18)0.0054 (12)0.0020 (18)0.0133 (13)
Zn330.0541 (13)0.0375 (14)0.0450 (17)0.0102 (9)0.0078 (10)0.0033 (11)
Zn310.078 (2)0.0274 (16)0.078 (3)0.0004 (14)0.038 (2)0.0047 (16)
N3080.047 (2)0.029 (2)0.053 (2)0.0038 (17)0.0065 (19)0.0011 (17)
N3040.051 (2)0.040 (2)0.051 (2)0.0058 (19)0.0019 (19)0.0046 (19)
N3090.057 (3)0.031 (2)0.053 (2)0.0057 (18)0.004 (2)0.0029 (18)
N3030.056 (3)0.045 (2)0.047 (2)0.007 (2)0.001 (2)0.0050 (19)
N3070.050 (2)0.039 (2)0.062 (3)0.0121 (19)0.008 (2)0.004 (2)
N3100.049 (2)0.031 (2)0.061 (3)0.0037 (18)0.006 (2)0.0008 (19)
N3020.048 (3)0.054 (3)0.064 (3)0.005 (2)0.000 (2)0.016 (2)
N3050.064 (3)0.042 (2)0.054 (3)0.002 (2)0.007 (2)0.006 (2)
N3120.073 (3)0.032 (2)0.063 (3)0.005 (2)0.024 (2)0.005 (2)
N3010.074 (3)0.049 (3)0.075 (3)0.004 (2)0.018 (3)0.009 (2)
N3110.069 (3)0.034 (2)0.070 (3)0.002 (2)0.015 (2)0.002 (2)
N3060.048 (3)0.052 (3)0.071 (3)0.008 (2)0.009 (2)0.003 (2)
C3070.048 (3)0.040 (3)0.048 (3)0.004 (2)0.007 (2)0.005 (2)
C3080.047 (3)0.043 (3)0.057 (3)0.005 (2)0.007 (2)0.005 (2)
C3260.052 (3)0.031 (2)0.053 (3)0.006 (2)0.003 (2)0.000 (2)
C3210.046 (3)0.035 (3)0.053 (3)0.009 (2)0.003 (2)0.001 (2)
C3240.051 (3)0.032 (2)0.051 (3)0.007 (2)0.002 (2)0.000 (2)
C3340.056 (3)0.030 (2)0.055 (3)0.003 (2)0.009 (2)0.001 (2)
C3090.055 (3)0.036 (3)0.045 (3)0.003 (2)0.006 (2)0.001 (2)
C3160.052 (3)0.040 (3)0.061 (3)0.002 (2)0.004 (3)0.004 (2)
C3250.053 (3)0.032 (3)0.056 (3)0.004 (2)0.001 (2)0.003 (2)
C3330.060 (3)0.036 (3)0.059 (3)0.000 (2)0.012 (3)0.001 (2)
C3220.054 (3)0.037 (3)0.072 (4)0.003 (2)0.014 (3)0.002 (3)
C3030.056 (3)0.052 (3)0.063 (3)0.004 (3)0.004 (3)0.013 (3)
C3060.050 (3)0.049 (3)0.057 (3)0.004 (2)0.003 (2)0.008 (3)
C3270.052 (3)0.032 (3)0.065 (3)0.003 (2)0.003 (2)0.002 (2)
C3230.056 (3)0.036 (3)0.078 (4)0.007 (2)0.017 (3)0.000 (3)
C3320.072 (4)0.033 (3)0.057 (3)0.003 (2)0.008 (3)0.002 (2)
C3120.064 (4)0.050 (3)0.050 (3)0.007 (3)0.004 (3)0.004 (2)
C3190.063 (4)0.040 (3)0.078 (4)0.009 (3)0.023 (3)0.002 (3)
C3130.053 (3)0.048 (3)0.056 (3)0.000 (2)0.005 (3)0.009 (3)
C3200.068 (4)0.040 (3)0.065 (4)0.004 (3)0.019 (3)0.005 (3)
C3300.072 (4)0.033 (3)0.094 (5)0.002 (3)0.008 (3)0.003 (3)
C3010.074 (4)0.059 (4)0.081 (4)0.017 (3)0.024 (4)0.012 (3)
C3170.057 (3)0.047 (3)0.067 (4)0.007 (3)0.007 (3)0.001 (3)
C3180.056 (3)0.049 (3)0.072 (4)0.006 (3)0.010 (3)0.006 (3)
C3290.072 (4)0.036 (3)0.075 (4)0.007 (3)0.007 (3)0.011 (3)
C3100.067 (4)0.065 (4)0.078 (4)0.016 (3)0.015 (3)0.021 (3)
C3280.068 (4)0.036 (3)0.068 (4)0.007 (3)0.004 (3)0.008 (3)
C3350.090 (5)0.033 (3)0.103 (5)0.012 (3)0.052 (4)0.015 (3)
C3310.060 (4)0.039 (3)0.094 (5)0.000 (3)0.013 (3)0.007 (3)
C3110.079 (5)0.055 (4)0.083 (5)0.027 (3)0.004 (4)0.017 (3)
C3020.075 (4)0.063 (4)0.072 (4)0.015 (3)0.016 (3)0.018 (3)
C3140.089 (5)0.102 (6)0.077 (5)0.049 (5)0.010 (4)0.028 (4)
C3360.097 (5)0.043 (3)0.105 (6)0.012 (3)0.054 (5)0.013 (4)
C3150.086 (5)0.100 (6)0.070 (4)0.051 (5)0.011 (4)0.028 (4)
C3050.087 (5)0.131 (8)0.095 (6)0.031 (5)0.032 (5)0.066 (6)
C3040.084 (5)0.127 (8)0.110 (7)0.039 (5)0.034 (5)0.065 (6)
C7A0.068 (7)0.048 (6)0.062 (6)0.002 (5)0.030 (5)0.007 (5)
C12A0.039 (5)0.061 (6)0.063 (6)0.004 (5)0.008 (4)0.002 (5)
C11A0.046 (6)0.054 (6)0.074 (7)0.010 (5)0.012 (5)0.004 (5)
C10A0.060 (7)0.054 (6)0.078 (8)0.006 (5)0.016 (6)0.004 (6)
C9A0.061 (7)0.060 (7)0.059 (6)0.003 (5)0.012 (5)0.001 (5)
C8A0.067 (7)0.054 (6)0.072 (7)0.010 (5)0.032 (6)0.004 (5)
C16A0.074 (8)0.087 (9)0.063 (7)0.011 (7)0.029 (6)0.002 (7)
C4A0.098 (10)0.067 (8)0.075 (8)0.024 (7)0.052 (8)0.010 (6)
C5A0.092 (10)0.090 (10)0.071 (8)0.034 (8)0.037 (8)0.012 (7)
C6A0.119 (13)0.116 (14)0.061 (8)0.053 (11)0.037 (8)0.014 (8)
C1A0.139 (16)0.073 (10)0.093 (11)0.049 (11)0.056 (11)0.017 (9)
C2A0.19 (2)0.051 (8)0.132 (16)0.016 (11)0.107 (17)0.015 (9)
C3A0.095 (11)0.070 (9)0.105 (11)0.013 (8)0.044 (9)0.010 (8)
I4050.152 (3)0.0436 (11)0.0812 (16)0.0136 (18)0.0079 (17)0.0037 (9)
Zn430.095 (5)0.036 (2)0.052 (3)0.017 (3)0.023 (3)0.0098 (17)
I4060.125 (3)0.086 (2)0.085 (2)0.042 (2)0.0209 (17)0.0166 (17)
I4030.139 (3)0.0433 (16)0.180 (6)0.0164 (15)0.096 (3)0.0091 (18)
Zn420.068 (5)0.040 (4)0.105 (6)0.015 (3)0.057 (3)0.017 (3)
I4040.107 (3)0.169 (6)0.116 (4)0.049 (3)0.041 (3)0.075 (3)
C15A0.049 (10)0.063 (11)0.063 (11)0.008 (8)0.005 (8)0.000 (9)
C13A0.074 (12)0.060 (11)0.064 (11)0.017 (10)0.033 (10)0.003 (9)
O2A0.051 (11)0.085 (16)0.14 (2)0.027 (11)0.035 (13)0.063 (16)
C14A0.077 (9)0.112 (13)0.077 (9)0.008 (9)0.005 (7)0.008 (9)
C4B0.101 (15)0.117 (13)0.090 (12)0.025 (12)0.003 (11)0.002 (13)
C5B0.136 (19)0.147 (15)0.104 (15)0.007 (15)0.011 (14)0.010 (15)
C6B0.13 (2)0.153 (18)0.098 (17)0.005 (17)0.042 (15)0.013 (16)
C1B0.12 (2)0.148 (17)0.092 (17)0.001 (16)0.067 (16)0.007 (15)
C2B0.105 (17)0.124 (16)0.090 (16)0.011 (15)0.051 (14)0.013 (13)
C3B0.092 (15)0.103 (14)0.078 (13)0.036 (13)0.027 (12)0.003 (12)
C7B0.101 (14)0.132 (15)0.128 (15)0.025 (13)0.070 (12)0.010 (14)
C8B0.126 (16)0.151 (18)0.164 (18)0.029 (15)0.083 (14)0.031 (16)
C9B0.137 (18)0.16 (2)0.19 (2)0.026 (16)0.089 (16)0.037 (18)
C10B0.135 (19)0.16 (2)0.20 (2)0.010 (17)0.083 (17)0.025 (19)
C11B0.124 (17)0.15 (2)0.19 (2)0.004 (16)0.083 (17)0.013 (18)
C12B0.107 (15)0.135 (18)0.160 (18)0.015 (14)0.081 (14)0.007 (16)
O1B0.14 (2)0.16 (3)0.25 (3)0.02 (2)0.06 (2)0.03 (3)
C7C0.108 (15)0.089 (14)0.103 (15)0.012 (13)0.047 (13)0.018 (13)
C12C0.111 (16)0.067 (14)0.093 (15)0.025 (13)0.074 (13)0.021 (12)
C11C0.123 (18)0.038 (13)0.087 (16)0.015 (13)0.060 (14)0.020 (12)
C10C0.109 (18)0.062 (14)0.100 (17)0.035 (14)0.052 (14)0.035 (13)
C9C0.125 (18)0.067 (15)0.108 (17)0.026 (14)0.041 (15)0.024 (14)
C8C0.117 (17)0.074 (15)0.097 (16)0.023 (14)0.046 (14)0.013 (14)
C15C0.18 (4)0.09 (3)0.10 (3)0.03 (3)0.02 (3)0.02 (2)
O1A0.084 (14)0.23 (3)0.132 (19)0.043 (17)0.011 (13)0.04 (2)
C17A0.13 (3)0.043 (16)0.10 (3)0.034 (19)0.07 (3)0.024 (16)
C18A0.11 (3)0.09 (3)0.18 (5)0.05 (3)0.07 (3)0.00 (3)
I4020.151 (4)0.0597 (16)0.0798 (19)0.0010 (15)0.0025 (19)0.0081 (12)
Zn410.095 (4)0.033 (3)0.080 (3)0.003 (2)0.014 (2)0.007 (2)
I4010.104 (3)0.0394 (15)0.121 (3)0.0142 (15)0.051 (2)0.0175 (15)
C16C0.13 (3)0.08 (2)0.12 (3)0.01 (2)0.09 (2)0.02 (2)
C14C0.12 (2)0.17 (3)0.15 (2)0.04 (2)0.056 (19)0.04 (2)
C13C0.16 (3)0.11 (3)0.11 (3)0.03 (3)0.01 (3)0.01 (3)
C4C0.097 (15)0.136 (17)0.127 (17)0.003 (15)0.029 (14)0.016 (16)
C5C0.113 (17)0.16 (2)0.15 (2)0.018 (17)0.035 (16)0.020 (18)
C6C0.116 (19)0.15 (2)0.16 (2)0.01 (2)0.026 (19)0.00 (2)
C1C0.109 (19)0.16 (2)0.15 (2)0.00 (2)0.038 (19)0.00 (2)
C2C0.091 (18)0.15 (2)0.14 (2)0.001 (19)0.031 (18)0.00 (2)
C3C0.070 (16)0.13 (2)0.12 (2)0.014 (17)0.034 (16)0.014 (18)
O1C0.13 (3)0.21 (4)0.24 (4)0.06 (3)0.07 (3)0.03 (3)
C16B0.09 (2)0.14 (3)0.17 (3)0.02 (2)0.05 (2)0.04 (2)
C13B0.18 (3)0.19 (3)0.12 (3)0.10 (3)0.05 (2)0.05 (2)
C15B0.16 (3)0.23 (4)0.22 (4)0.04 (3)0.11 (3)0.06 (3)
C14B0.16 (2)0.17 (2)0.14 (2)0.01 (2)0.00 (2)0.00 (2)
Geometric parameters (Å, º) top
I303—Zn322.517 (5)C1A—H1A0.9500
I305—Zn332.523 (7)C1A—C2A1.3900
I304—Zn322.569 (4)C2A—H2A0.9500
I302—Zn312.545 (7)C2A—C3A1.3900
I301—Zn312.537 (7)C2A—C18A1.44 (6)
I306—Zn332.509 (7)C3A—H3A0.9500
Zn32—N3072.074 (6)C3A—C17A1.53 (5)
Zn32—N3062.044 (6)I405—Zn432.527 (9)
Zn33—N305i2.116 (13)Zn43—I4062.530 (9)
Zn33—N3122.077 (9)I403—Zn422.511 (11)
Zn31—N3012.068 (7)Zn42—I4042.543 (13)
Zn31—N311ii2.098 (10)I503—Zn522.99 (9)
N308—C3261.334 (7)I504—Zn522.04 (8)
N308—C3241.336 (6)I505—Zn532.500 (17)
N304—C3071.342 (7)I506—Zn532.505 (18)
N304—C3081.347 (7)C15A—H15A0.9800
N309—C3241.338 (7)C15A—H15B0.9800
N309—C3251.338 (7)C15A—H15C0.9800
N303—C3071.324 (7)C13A—H13A0.9800
N303—C3061.338 (7)C13A—H13B0.9800
N307—C3231.341 (7)C13A—H13C0.9800
N307—C3191.339 (8)O2A—H2AA0.8400
N307—Zn422.034 (9)C14A—H14C0.9800
N307—Zn522.08 (6)C14A—H14D0.9800
N310—C3261.320 (7)C14A—H14E0.9800
N310—C3251.340 (7)C14A—H14A0.9900
N302—C3081.334 (8)C14A—H14B0.9900
N302—C3061.325 (8)C14A—O1A1.36 (2)
N305—C3121.308 (8)C4B—C5B1.3900
N305—C3111.329 (9)C4B—C3B1.3900
N305—Zn43iii2.051 (15)C4B—C7B1.505 (17)
N305—Zn53iii2.09 (5)C5B—C6B1.3900
N312—C3321.335 (7)C5B—C14B1.521 (17)
N312—C3361.343 (9)C6B—H6B0.9500
N312—Zn432.056 (10)C6B—C1B1.3900
N312—Zn532.13 (5)C1B—H1B0.9500
N301—C3011.326 (9)C1B—C2B1.3900
N301—C3051.326 (10)C2B—H2B0.9500
N301—Zn412.045 (11)C2B—C3B1.3900
N301—Zn512.28 (5)C3B—H3B0.9500
N311—C3301.339 (8)C7B—C8B1.3900
N311—C3291.319 (8)C7B—C12B1.3900
N311—Zn41iv2.059 (14)C8B—C9B1.3900
N311—Zn51iv2.17 (5)C8B—C13B1.540 (17)
N306—C3181.332 (8)C9B—C10B1.3900
N306—C3141.326 (10)C9B—C15B1.542 (17)
N306—Zn422.097 (11)C10B—H10B0.9500
N306—Zn522.27 (6)C10B—C11B1.3900
C307—C3091.485 (7)C11B—H11B0.9500
C308—C3161.469 (8)C11B—C12B1.3900
C326—C3341.489 (7)C12B—C16B1.507 (17)
C321—C3241.487 (7)O1B—H1BA0.8400
C321—C3221.371 (8)O1B—C14B1.412 (19)
C321—C3201.383 (7)C7C—C12C1.3900
C334—C3331.380 (8)C7C—C8C1.3900
C334—C3351.367 (8)C7C—C4C1.582 (18)
C309—C3131.393 (9)C12C—C11C1.3900
C309—C3101.357 (9)C12C—C16C1.51 (2)
C316—C3171.351 (9)C11C—H11C0.9500
C316—C3151.378 (9)C11C—C10C1.3900
C325—C3271.484 (7)C10C—H10C0.9500
C333—H3330.9500C10C—C9C1.3900
C333—C3321.382 (8)C9C—C8C1.3900
C322—H3220.9500C9C—C15C1.50 (3)
C322—C3231.374 (8)C8C—C13C1.525 (17)
C303—C3061.488 (9)C15C—H15G0.9800
C303—C3021.367 (9)C15C—H15H0.9800
C303—C3041.374 (10)C15C—H15I0.9800
C327—C3281.385 (8)O1A—H1AA0.8400
C327—C3311.376 (8)C17A—H17A0.9800
C323—H3230.9500C17A—H17B0.9800
C332—H3320.9500C17A—H17C0.9800
C312—H3120.9500C18A—H18A0.9800
C312—C3131.395 (8)C18A—H18B0.9800
C319—H3190.9500C18A—H18C0.9800
C319—C3201.374 (8)I402—Zn412.551 (11)
C313—H3130.9500Zn41—I4012.553 (11)
C320—H3200.9500I501—Zn512.26 (6)
C330—H3300.9500I502—Zn512.82 (6)
C330—C3311.380 (9)C16C—H16I0.9800
C301—H3010.9500C16C—H16J0.9800
C301—C3021.364 (10)C16C—H16K0.9800
C317—H3170.9500C14C—H14H0.9900
C317—C3181.388 (9)C14C—H14I0.9900
C318—H3180.9500C14C—C5C1.54 (2)
C329—H3290.9500C14C—O1C1.45 (2)
C329—C3281.392 (8)C13C—H13G0.9800
C310—H3100.9500C13C—H13H0.9800
C310—C3111.393 (9)C13C—H13I0.9800
C328—H3280.9500C4C—C5C1.3900
C335—H3350.9500C4C—C3C1.3900
C335—C3361.380 (9)C5C—C6C1.3900
C331—H3310.9500C6C—H6C0.9500
C311—H3110.9500C6C—C1C1.3900
C311—Zn53iii2.43 (5)C1C—H1C0.9500
C302—H3020.9500C1C—C2C1.3900
C314—H3140.9500C2C—H2C0.9500
C314—C3151.365 (10)C2C—C3C1.3900
C336—H3360.9500C3C—H3C0.9500
C315—H3150.9500O1C—H1CA0.8400
C305—H3050.9500C16B—H16F0.9800
C305—C3041.355 (12)C16B—H16G0.9800
C304—H3040.9500C16B—H16H0.9800
C7A—C12A1.3900C13B—H13D0.9800
C7A—C8A1.3900C13B—H13E0.9800
C7A—C4A1.499 (8)C13B—H13F0.9800
C12A—C11A1.3900C15B—H15D0.9800
C12A—C16A1.478 (14)C15B—H15E0.9800
C11A—H11A0.9500C15B—H15F0.9800
C11A—C10A1.3900C14B—H14F0.9900
C10A—H10A0.9500C14B—H14G0.9900
C10A—C9A1.3900C801—H80A0.9900
C9A—H9A0.9500C801—H80B0.9900
C9A—C8A1.3900C801—C8021.528 (13)
C9A—C15A1.49 (2)C801—C8061.523 (13)
C8A—H8A0.9500C802—H80C0.9900
C8A—C13A1.513 (19)C802—H80D0.9900
C16A—H16A0.9800C802—C8031.531 (13)
C16A—H16B0.9800C803—H80E0.9900
C16A—H16C0.9800C803—H80F0.9900
C16A—H16D0.9900C803—C8041.522 (13)
C16A—H16E0.9900C804—H80G0.9900
C16A—O2A1.373 (18)C804—H80H0.9900
C4A—C5A1.3900C804—C8051.519 (13)
C4A—C3A1.3900C805—H80I0.9900
C5A—C6A1.3900C805—H80J0.9900
C5A—C14A1.51 (2)C805—C8061.524 (13)
C6A—H6A0.9500C806—H80K0.9900
C6A—C1A1.3900C806—H80L0.9900
I303—Zn32—I304124.14 (17)N305i—Zn43—I405108.5 (5)
N307—Zn32—I303107.9 (2)N305i—Zn43—I406105.5 (5)
N307—Zn32—I304105.7 (2)N312—Zn43—I405112.7 (5)
N306—Zn32—I303110.2 (2)N312—Zn43—I406101.0 (4)
N306—Zn32—I304104.3 (3)I405—Zn43—I406126.8 (5)
N306—Zn32—N307102.6 (2)N307—Zn42—N306102.2 (4)
I306—Zn33—I305127.9 (4)N307—Zn42—I403106.1 (4)
N305i—Zn33—I305104.5 (4)N307—Zn42—I404108.3 (6)
N305i—Zn33—I306110.1 (4)N306—Zn42—I403103.0 (5)
N312—Zn33—I305106.4 (4)N306—Zn42—I404112.8 (4)
N312—Zn33—I306107.4 (4)I403—Zn42—I404122.5 (5)
N312—Zn33—N305i95.8 (4)N307—Zn52—N30695 (2)
I301—Zn31—I302126.1 (3)N307—Zn52—I50396 (3)
N301—Zn31—I302104.9 (3)N306—Zn52—I50392 (3)
N301—Zn31—I301108.1 (3)I504—Zn52—N307117 (4)
N301—Zn31—N311ii102.5 (4)I504—Zn52—N306119 (3)
N311ii—Zn31—I302104.3 (3)I504—Zn52—I503129 (3)
N311ii—Zn31—I301108.5 (3)N305i—Zn53—N31295.1 (13)
C326—N308—C324114.8 (4)N305i—Zn53—C311i33.1 (7)
C307—N304—C308114.4 (5)N305i—Zn53—I505130 (2)
C324—N309—C325114.5 (4)N305i—Zn53—I50688.3 (13)
C307—N303—C306115.0 (5)N312—Zn53—C311i105.3 (14)
C323—N307—Zn32121.0 (4)N312—Zn53—I505127 (2)
C323—N307—Zn42123.5 (4)N312—Zn53—I50683.4 (13)
C323—N307—Zn52120.3 (19)C311i—Zn53—I505102.4 (15)
C319—N307—Zn32120.9 (4)C311i—Zn53—I506120.4 (18)
C319—N307—C323118.0 (5)I505—Zn53—I506119.1 (16)
C319—N307—Zn42118.1 (5)C9A—C15A—H15A109.5
C319—N307—Zn52121 (2)C9A—C15A—H15B109.5
C326—N310—C325114.8 (4)C9A—C15A—H15C109.5
C306—N302—C308115.0 (5)H15A—C15A—H15B109.5
C312—N305—Zn33iii119.4 (5)H15A—C15A—H15C109.5
C312—N305—C311118.6 (5)H15B—C15A—H15C109.5
C312—N305—Zn43iii128.0 (5)C8A—C13A—H13A109.5
C312—N305—Zn53iii153.0 (9)C8A—C13A—H13B109.5
C311—N305—Zn33iii121.7 (4)C8A—C13A—H13C109.5
C311—N305—Zn43iii113.2 (5)H13A—C13A—H13B109.5
C311—N305—Zn53iii87.9 (9)H13A—C13A—H13C109.5
C332—N312—Zn33125.9 (5)H13B—C13A—H13C109.5
C332—N312—C336118.3 (5)C16A—O2A—H2AA109.5
C332—N312—Zn43121.6 (5)C5A—C14A—H14C109.5
C332—N312—Zn53108.0 (12)C5A—C14A—H14D109.5
C336—N312—Zn33115.4 (5)C5A—C14A—H14E109.5
C336—N312—Zn43120.1 (5)C5A—C14A—H14A108.7
C336—N312—Zn53127.8 (12)C5A—C14A—H14B108.7
C301—N301—Zn31121.8 (5)H14C—C14A—H14D109.5
C301—N301—C305116.8 (6)H14C—C14A—H14E109.5
C301—N301—Zn41127.3 (6)H14D—C14A—H14E109.5
C301—N301—Zn51100.4 (14)H14A—C14A—H14B107.6
C305—N301—Zn31121.3 (5)O1A—C14A—C5A114 (2)
C305—N301—Zn41115.7 (6)O1A—C14A—H14A108.7
C305—N301—Zn51139.7 (13)O1A—C14A—H14B108.7
Zn31iv—N311—Zn51iv28.4 (14)C5B—C4B—C3B120.0
C330—N311—Zn31iv120.3 (5)C5B—C4B—C7B117.9 (8)
C330—N311—Zn41iv114.7 (5)C3B—C4B—C7B121.8 (8)
C330—N311—Zn51iv147.7 (15)C4B—C5B—C14B116.1 (16)
C329—N311—Zn31iv121.0 (4)C6B—C5B—C4B120.0
C329—N311—C330118.7 (5)C6B—C5B—C14B123.8 (16)
C329—N311—Zn41iv126.6 (5)C5B—C6B—H6B120.0
C329—N311—Zn51iv93.1 (15)C5B—C6B—C1B120.0
Zn41iv—N311—Zn51iv33.7 (14)C1B—C6B—H6B120.0
C318—N306—Zn32123.2 (5)C6B—C1B—H1B120.0
C318—N306—Zn42119.5 (6)C6B—C1B—C2B120.0
C318—N306—Zn52118 (2)C2B—C1B—H1B120.0
C314—N306—Zn32118.8 (4)C1B—C2B—H2B120.0
C314—N306—C318118.0 (6)C3B—C2B—C1B120.0
C314—N306—Zn42122.5 (5)C3B—C2B—H2B120.0
C314—N306—Zn52124 (2)C4B—C3B—H3B120.0
N304—C307—C309116.6 (5)C2B—C3B—C4B120.0
N303—C307—N304125.1 (5)C2B—C3B—H3B120.0
N303—C307—C309118.3 (5)C8B—C7B—C4B122.1 (12)
N304—C308—C316116.5 (5)C8B—C7B—C12B120.0
N302—C308—N304124.9 (5)C12B—C7B—C4B117.9 (12)
N302—C308—C316118.5 (5)C7B—C8B—C13B122.8 (16)
N308—C326—C334117.8 (4)C9B—C8B—C7B120.0
N310—C326—N308125.6 (5)C9B—C8B—C13B117.2 (16)
N310—C326—C334116.6 (5)C8B—C9B—C10B120.0
C322—C321—C324120.0 (5)C8B—C9B—C15B116.5 (19)
C322—C321—C320118.4 (5)C10B—C9B—C15B123.3 (19)
C320—C321—C324121.6 (5)C9B—C10B—H10B120.0
N308—C324—N309125.0 (5)C11B—C10B—C9B120.0
N308—C324—C321116.5 (4)C11B—C10B—H10B120.0
N309—C324—C321118.5 (4)C10B—C11B—H11B120.0
C333—C334—C326122.1 (5)C10B—C11B—C12B120.0
C335—C334—C326119.9 (5)C12B—C11B—H11B120.0
C335—C334—C333118.1 (5)C7B—C12B—C16B116.4 (16)
C313—C309—C307120.4 (5)C11B—C12B—C7B120.0
C310—C309—C307121.2 (6)C11B—C12B—C16B123.6 (16)
C310—C309—C313118.4 (5)C14B—O1B—H1BA109.5
C317—C316—C308121.9 (5)C12C—C7C—C8C120.0
C317—C316—C315118.0 (6)C12C—C7C—C4C119.2 (12)
C315—C316—C308120.0 (6)C8C—C7C—C4C119.0 (13)
N309—C325—N310125.1 (5)C7C—C12C—C11C120.0
N309—C325—C327119.2 (5)C7C—C12C—C16C121.0 (8)
N310—C325—C327115.7 (5)C11C—C12C—C16C118.9 (8)
C334—C333—H333120.4C12C—C11C—H11C120.0
C334—C333—C332119.2 (5)C12C—C11C—C10C120.0
C332—C333—H333120.4C10C—C11C—H11C120.0
C321—C322—H322120.1C11C—C10C—H10C120.0
C321—C322—C323119.8 (5)C9C—C10C—C11C120.0
C323—C322—H322120.1C9C—C10C—H10C120.0
C302—C303—C306121.3 (5)C10C—C9C—C15C115.6 (18)
C302—C303—C304117.8 (7)C8C—C9C—C10C120.0
C304—C303—C306120.9 (6)C8C—C9C—C15C122.7 (19)
N303—C306—C303117.9 (5)C7C—C8C—C13C120.8 (18)
N302—C306—N303125.3 (6)C9C—C8C—C7C120.0
N302—C306—C303116.8 (5)C9C—C8C—C13C119.2 (18)
C328—C327—C325121.5 (5)C9C—C15C—H15G109.5
C331—C327—C325120.2 (5)C9C—C15C—H15H109.5
C331—C327—C328118.2 (5)C9C—C15C—H15I109.5
N307—C323—C322122.1 (5)H15G—C15C—H15H109.5
N307—C323—H323119.0H15G—C15C—H15I109.5
C322—C323—H323119.0H15H—C15C—H15I109.5
N312—C332—C333122.5 (5)C14A—O1A—H1AA109.5
N312—C332—H332118.7C3A—C17A—H17A109.5
C333—C332—H332118.7C3A—C17A—H17B109.5
N305—C312—H312118.7C3A—C17A—H17C109.5
N305—C312—C313122.6 (6)H17A—C17A—H17B109.5
C313—C312—H312118.7H17A—C17A—H17C109.5
N307—C319—H319118.6H17B—C17A—H17C109.5
N307—C319—C320122.8 (5)C2A—C18A—H18A109.5
C320—C319—H319118.6C2A—C18A—H18B109.5
C309—C313—C312118.6 (6)C2A—C18A—H18C109.5
C309—C313—H313120.7H18A—C18A—H18B109.5
C312—C313—H313120.7H18A—C18A—H18C109.5
C321—C320—H320120.5H18B—C18A—H18C109.5
C319—C320—C321118.9 (6)N301—Zn41—N311ii104.7 (6)
C319—C320—H320120.5N301—Zn41—I402107.3 (5)
N311—C330—H330119.0N301—Zn41—I401103.9 (5)
N311—C330—C331121.9 (6)N311ii—Zn41—I402108.4 (5)
C331—C330—H330119.0N311ii—Zn41—I401109.8 (5)
N301—C301—H301118.3I402—Zn41—I401121.4 (5)
N301—C301—C302123.4 (6)N301—Zn51—I50283.3 (17)
C302—C301—H301118.3N311ii—Zn51—N30193.8 (18)
C316—C317—H317119.9N311ii—Zn51—I501133 (2)
C316—C317—C318120.2 (6)N311ii—Zn51—I50285.7 (18)
C318—C317—H317119.9I501—Zn51—N301127 (2)
N306—C318—C317121.5 (7)I501—Zn51—I502117 (2)
N306—C318—H318119.3C12C—C16C—H16I109.5
C317—C318—H318119.3C12C—C16C—H16J109.5
N311—C329—H329118.6C12C—C16C—H16K109.5
N311—C329—C328122.8 (6)H16I—C16C—H16J109.5
C328—C329—H329118.6H16I—C16C—H16K109.5
C309—C310—H310120.4H16J—C16C—H16K109.5
C309—C310—C311119.2 (7)H14H—C14C—H14I109.3
C311—C310—H310120.4C5C—C14C—H14H111.4
C327—C328—C329118.5 (6)C5C—C14C—H14I111.4
C327—C328—H328120.7O1C—C14C—H14H111.4
C329—C328—H328120.7O1C—C14C—H14I111.4
C334—C335—H335119.8O1C—C14C—C5C102 (2)
C334—C335—C336120.3 (6)C8C—C13C—H13G109.5
C336—C335—H335119.8C8C—C13C—H13H109.5
C327—C331—C330119.8 (6)C8C—C13C—H13I109.5
C327—C331—H331120.1H13G—C13C—H13H109.5
C330—C331—H331120.1H13G—C13C—H13I109.5
N305—C311—C310122.5 (6)H13H—C13C—H13I109.5
N305—C311—H311118.7C5C—C4C—C7C117.9 (13)
N305—C311—Zn53iii59.0 (7)C5C—C4C—C3C120.0
C310—C311—H311118.7C3C—C4C—C7C122.0 (13)
C310—C311—Zn53iii174.3 (13)C4C—C5C—C14C119.5 (8)
C303—C302—H302120.4C6C—C5C—C14C119.9 (8)
C301—C302—C303119.1 (6)C6C—C5C—C4C120.0
C301—C302—H302120.4C5C—C6C—H6C120.0
N306—C314—H314118.5C5C—C6C—C1C120.0
N306—C314—C315123.1 (7)C1C—C6C—H6C120.0
C315—C314—H314118.5C6C—C1C—H1C120.0
N312—C336—C335121.6 (6)C2C—C1C—C6C120.0
N312—C336—H336119.2C2C—C1C—H1C120.0
C335—C336—H336119.2C1C—C2C—H2C120.0
C316—C315—H315120.4C1C—C2C—C3C120.0
C314—C315—C316119.3 (7)C3C—C2C—H2C120.0
C314—C315—H315120.4C4C—C3C—H3C120.0
N301—C305—H305118.3C2C—C3C—C4C120.0
N301—C305—C304123.4 (7)C2C—C3C—H3C120.0
C304—C305—H305118.3C14C—O1C—H1CA109.5
C303—C304—H304120.3C12B—C16B—H16F109.5
C305—C304—C303119.4 (7)C12B—C16B—H16G109.5
C305—C304—H304120.3C12B—C16B—H16H109.5
C12A—C7A—C8A120.0H16F—C16B—H16G109.5
C12A—C7A—C4A119.9 (5)H16F—C16B—H16H109.5
C8A—C7A—C4A120.1 (5)H16G—C16B—H16H109.5
C7A—C12A—C11A120.0C8B—C13B—H13D109.5
C7A—C12A—C16A122.2 (7)C8B—C13B—H13E109.5
C11A—C12A—C16A117.7 (7)C8B—C13B—H13F109.5
C12A—C11A—H11A120.0H13D—C13B—H13E109.5
C12A—C11A—C10A120.0H13D—C13B—H13F109.5
C10A—C11A—H11A120.0H13E—C13B—H13F109.5
C11A—C10A—H10A120.0C9B—C15B—H15D109.5
C9A—C10A—C11A120.0C9B—C15B—H15E109.5
C9A—C10A—H10A120.0C9B—C15B—H15F109.5
C10A—C9A—H9A120.0H15D—C15B—H15E109.5
C10A—C9A—C15A117.5 (9)H15D—C15B—H15F109.5
C8A—C9A—C10A120.0H15E—C15B—H15F109.5
C8A—C9A—H9A120.0C5B—C14B—H14F108.8
C8A—C9A—C15A122.5 (9)C5B—C14B—H14G108.8
C7A—C8A—H8A120.0O1B—C14B—C5B114 (3)
C7A—C8A—C13A121.7 (9)O1B—C14B—H14F108.8
C9A—C8A—C7A120.0O1B—C14B—H14G108.8
C9A—C8A—H8A120.0H14F—C14B—H14G107.7
C9A—C8A—C13A117.3 (9)H80A—C801—H80B107.5
C12A—C16A—H16A109.5C802—C801—H80A108.5
C12A—C16A—H16B109.5C802—C801—H80B108.5
C12A—C16A—H16C109.5C806—C801—H80A108.5
C12A—C16A—H16D107.1C806—C801—H80B108.5
C12A—C16A—H16E107.1C806—C801—C802115 (2)
H16A—C16A—H16B109.5C801—C802—H80C109.2
H16A—C16A—H16C109.5C801—C802—H80D109.2
H16B—C16A—H16C109.5C801—C802—C803112.2 (18)
H16D—C16A—H16E106.8H80C—C802—H80D107.9
O2A—C16A—C12A121.1 (14)C803—C802—H80C109.2
O2A—C16A—H16D107.1C803—C802—H80D109.2
O2A—C16A—H16E107.1C802—C803—H80E109.2
C5A—C4A—C7A121.5 (6)C802—C803—H80F109.2
C5A—C4A—C3A120.0H80E—C803—H80F107.9
C3A—C4A—C7A118.4 (6)C804—C803—C802111.8 (18)
C4A—C5A—C14A118.0 (8)C804—C803—H80E109.2
C6A—C5A—C4A120.0C804—C803—H80F109.2
C6A—C5A—C14A122.0 (8)C803—C804—H80G108.3
C5A—C6A—H6A120.0C803—C804—H80H108.3
C1A—C6A—C5A120.0H80G—C804—H80H107.4
C1A—C6A—H6A120.0C805—C804—C803116.1 (19)
C6A—C1A—H1A120.0C805—C804—H80G108.3
C2A—C1A—C6A120.0C805—C804—H80H108.3
C2A—C1A—H1A120.0C804—C805—H80I108.8
C1A—C2A—H2A120.0C804—C805—H80J108.8
C1A—C2A—C3A120.0C804—C805—C806113.6 (18)
C1A—C2A—C18A120 (2)H80I—C805—H80J107.7
C3A—C2A—H2A120.0C806—C805—H80I108.8
C3A—C2A—C18A120 (2)C806—C805—H80J108.8
C4A—C3A—H3A120.0C801—C806—C805111.7 (17)
C4A—C3A—C17A121.8 (13)C801—C806—H80K109.3
C2A—C3A—C4A120.0C801—C806—H80L109.3
C2A—C3A—H3A120.0C805—C806—H80K109.3
C2A—C3A—C17A117.7 (13)C805—C806—H80L109.3
N305i—Zn43—N31298.5 (5)H80K—C806—H80L107.9
Zn32—N307—C323—C322177.2 (5)C8A—C7A—C12A—C11A0.0
Zn32—N307—C319—C320177.2 (6)C8A—C7A—C12A—C16A177.1 (9)
Zn32—N306—C318—C317179.4 (5)C8A—C7A—C4A—C5A84.3 (7)
Zn32—N306—C314—C315178.4 (8)C8A—C7A—C4A—C3A91.6 (6)
Zn33iii—N305—C312—C313172.7 (5)C16A—C12A—C11A—C10A177.3 (9)
Zn33iii—N305—C311—C310172.7 (6)C4A—C7A—C12A—C11A177.5 (8)
Zn33—N312—C332—C333172.7 (6)C4A—C7A—C12A—C16A0.4 (10)
Zn33—N312—C336—C335176.2 (8)C4A—C7A—C8A—C9A177.5 (8)
Zn31—N301—C301—C302175.6 (6)C4A—C7A—C8A—C13A14.1 (13)
Zn31—N301—C305—C304175.7 (10)C4A—C5A—C6A—C1A0.0
Zn31iv—N311—C330—C331179.5 (6)C4A—C5A—C14A—O1A165.7 (15)
Zn31iv—N311—C329—C328178.0 (5)C5A—C4A—C3A—C2A0.0
N308—C326—C334—C3336.7 (9)C5A—C4A—C3A—C17A171.5 (17)
N308—C326—C334—C335175.2 (7)C5A—C6A—C1A—C2A0.0
N304—C307—C309—C31310.1 (7)C6A—C5A—C14A—O1A13 (2)
N304—C307—C309—C310170.6 (6)C6A—C1A—C2A—C3A0.0
N304—C308—C316—C31722.4 (8)C6A—C1A—C2A—C18A171 (2)
N304—C308—C316—C315154.3 (7)C1A—C2A—C3A—C4A0.0
N309—C325—C327—C3286.8 (9)C1A—C2A—C3A—C17A171.8 (16)
N309—C325—C327—C331175.6 (6)C3A—C4A—C5A—C6A0.0
N303—C307—C309—C313168.3 (5)C3A—C4A—C5A—C14A178.6 (10)
N303—C307—C309—C31011.0 (8)Zn43iii—N305—C312—C313173.2 (5)
N307—C319—C320—C3210.1 (12)Zn43iii—N305—C311—C310174.1 (7)
N310—C326—C334—C333171.9 (6)Zn43—N312—C332—C333178.1 (6)
N310—C326—C334—C3356.2 (9)Zn43—N312—C336—C335175.3 (8)
N310—C325—C327—C328171.1 (6)Zn42—N307—C323—C322172.3 (7)
N310—C325—C327—C3316.5 (9)Zn42—N307—C319—C320172.7 (7)
N302—C308—C316—C317159.5 (6)Zn42—N306—C318—C317177.4 (5)
N302—C308—C316—C31523.8 (9)Zn42—N306—C314—C315178.3 (8)
N305—C312—C313—C3090.8 (9)Zn52—N307—C323—C322168 (3)
N301—C301—C302—C3031.1 (12)Zn52—N307—C319—C320168 (3)
N301—C305—C304—C3031.1 (18)Zn52—N306—C318—C317179 (2)
N311—C330—C331—C3272.5 (12)Zn52—N306—C314—C315180 (2)
N311—C329—C328—C3272.4 (11)Zn53iii—N305—C312—C313167 (3)
N306—C314—C315—C3160.2 (15)Zn53iii—N305—C311—C310173.5 (14)
C307—N304—C308—N3023.4 (8)Zn53—N312—C332—C333154.9 (11)
C307—N304—C308—C316174.6 (5)Zn53—N312—C336—C335146.6 (12)
C307—N303—C306—N3022.9 (8)C15A—C9A—C8A—C7A177.0 (11)
C307—N303—C306—C303178.7 (5)C15A—C9A—C8A—C13A8.2 (15)
C307—C309—C313—C312179.6 (5)C14A—C5A—C6A—C1A178.5 (10)
C307—C309—C310—C311179.8 (6)C4B—C5B—C6B—C1B0.0
C308—N304—C307—N3035.5 (8)C4B—C5B—C14B—O1B141 (3)
C308—N304—C307—C309172.8 (5)C4B—C7B—C8B—C9B177.9 (11)
C308—N302—C306—N3034.7 (9)C4B—C7B—C8B—C13B1 (3)
C308—N302—C306—C303176.9 (5)C4B—C7B—C12B—C11B178.0 (11)
C308—C316—C317—C318179.6 (5)C4B—C7B—C12B—C16B2 (2)
C308—C316—C315—C314178.8 (8)C5B—C4B—C3B—C2B0.0
C326—N308—C324—N3094.9 (8)C5B—C4B—C7B—C8B95.2 (13)
C326—N308—C324—C321176.0 (5)C5B—C4B—C7B—C12B82.8 (13)
C326—N310—C325—N3094.3 (9)C5B—C6B—C1B—C2B0.0
C326—N310—C325—C327173.5 (5)C6B—C5B—C14B—O1B37 (4)
C326—C334—C333—C332178.4 (6)C6B—C1B—C2B—C3B0.0
C326—C334—C335—C336178.9 (8)C1B—C2B—C3B—C4B0.0
C321—C322—C323—N3070.1 (11)C3B—C4B—C5B—C6B0.0
C324—N308—C326—N3102.8 (9)C3B—C4B—C5B—C14B177.9 (12)
C324—N308—C326—C334178.8 (5)C3B—C4B—C7B—C8B78.7 (14)
C324—N309—C325—N3102.5 (9)C3B—C4B—C7B—C12B103.3 (13)
C324—N309—C325—C327175.2 (5)C7B—C4B—C5B—C6B174.0 (13)
C324—C321—C322—C323179.8 (6)C7B—C4B—C5B—C14B3.9 (16)
C324—C321—C320—C319179.8 (6)C7B—C4B—C3B—C2B173.7 (13)
C334—C333—C332—N3121.2 (10)C7B—C8B—C9B—C10B0.0
C334—C335—C336—N3124.3 (16)C7B—C8B—C9B—C15B175 (3)
C309—C310—C311—N3050.4 (12)C8B—C7B—C12B—C11B0.0
C316—C317—C318—N3061.7 (9)C8B—C7B—C12B—C16B180 (2)
C325—N309—C324—N3082.4 (9)C8B—C9B—C10B—C11B0.0
C325—N309—C324—C321178.4 (5)C9B—C10B—C11B—C12B0.0
C325—N310—C326—N3081.4 (9)C10B—C11B—C12B—C7B0.0
C325—N310—C326—C334177.0 (5)C10B—C11B—C12B—C16B180 (3)
C325—C327—C328—C329176.3 (6)C12B—C7B—C8B—C9B0.0
C325—C327—C331—C330178.7 (7)C12B—C7B—C8B—C13B179 (3)
C333—C334—C335—C3362.9 (13)C7C—C12C—C11C—C10C0.0
C322—C321—C324—N3081.0 (8)C7C—C4C—C5C—C14C13 (4)
C322—C321—C324—N309178.2 (6)C7C—C4C—C5C—C6C176 (2)
C322—C321—C320—C3190.3 (10)C7C—C4C—C3C—C2C176 (3)
C306—N303—C307—N3042.6 (8)C12C—C7C—C8C—C9C0.0
C306—N303—C307—C309175.7 (5)C12C—C7C—C8C—C13C180 (4)
C306—N302—C308—N3041.3 (8)C12C—C7C—C4C—C5C94 (2)
C306—N302—C308—C316179.2 (5)C12C—C7C—C4C—C3C82 (2)
C306—C303—C302—C301178.7 (7)C12C—C11C—C10C—C9C0.0
C306—C303—C304—C305178.7 (9)C11C—C10C—C9C—C8C0.0
C323—N307—C319—C3200.1 (11)C11C—C10C—C9C—C15C166 (4)
C332—N312—C336—C3352.8 (14)C10C—C9C—C8C—C7C0.0
C312—N305—C311—C3101.5 (10)C10C—C9C—C8C—C13C180 (4)
C312—N305—C311—Zn53iii175.0 (14)C8C—C7C—C12C—C11C0.0
C319—N307—C323—C3220.1 (10)C8C—C7C—C12C—C16C179 (3)
C313—C309—C310—C3110.4 (10)C8C—C7C—C4C—C5C101 (2)
C320—C321—C324—N308179.5 (6)C8C—C7C—C4C—C3C83 (2)
C320—C321—C324—N3091.3 (9)C15C—C9C—C8C—C7C165 (4)
C320—C321—C322—C3230.3 (10)C15C—C9C—C8C—C13C15 (4)
C330—N311—C329—C3281.0 (10)C18A—C2A—C3A—C4A171 (2)
C301—N301—C305—C3041.5 (16)C18A—C2A—C3A—C17A1 (3)
C317—C316—C315—C3141.9 (12)Zn41—N301—C301—C302173.7 (7)
C318—N306—C314—C3151.4 (13)Zn41—N301—C305—C304174.3 (11)
C329—N311—C330—C3311.5 (11)Zn41iv—N311—C330—C331179.9 (7)
C310—C309—C313—C3120.3 (8)Zn41iv—N311—C329—C328177.2 (6)
C328—C327—C331—C3301.0 (11)Zn51—N301—C301—C302165.8 (14)
C335—C334—C333—C3320.3 (10)Zn51—N301—C305—C304157 (2)
C331—C327—C328—C3291.3 (10)Zn51iv—N311—C330—C331170 (2)
C311—N305—C312—C3131.7 (9)Zn51iv—N311—C329—C328172.9 (13)
C302—C303—C306—N30317.5 (9)C16C—C12C—C11C—C10C179 (3)
C302—C303—C306—N302164.0 (6)C14C—C5C—C6C—C1C171 (4)
C302—C303—C304—C3050.5 (15)C4C—C7C—C12C—C11C164.9 (19)
C314—N306—C318—C3170.5 (10)C4C—C7C—C12C—C16C14 (3)
C336—N312—C332—C3330.1 (11)C4C—C7C—C8C—C9C164.9 (19)
C315—C316—C317—C3182.8 (10)C4C—C7C—C8C—C13C15 (4)
C305—N301—C301—C3021.6 (12)C4C—C5C—C6C—C1C0.0
C304—C303—C306—N303163.3 (8)C5C—C4C—C3C—C2C0.0
C304—C303—C306—N30215.2 (10)C5C—C6C—C1C—C2C0.0
C304—C303—C302—C3010.6 (12)C6C—C1C—C2C—C3C0.0
C7A—C12A—C11A—C10A0.0C1C—C2C—C3C—C4C0.0
C7A—C12A—C16A—O2A92.2 (16)C3C—C4C—C5C—C14C171 (4)
C7A—C4A—C5A—C6A175.9 (7)C3C—C4C—C5C—C6C0.0
C7A—C4A—C5A—C14A2.7 (10)O1C—C14C—C5C—C4C142 (4)
C7A—C4A—C3A—C2A176.0 (7)O1C—C14C—C5C—C6C30 (5)
C7A—C4A—C3A—C17A4.6 (16)C13B—C8B—C9B—C10B179 (3)
C12A—C7A—C8A—C9A0.0C13B—C8B—C9B—C15B3 (3)
C12A—C7A—C8A—C13A168.3 (12)C15B—C9B—C10B—C11B175 (3)
C12A—C7A—C4A—C5A93.2 (7)C14B—C5B—C6B—C1B177.7 (13)
C12A—C7A—C4A—C3A90.8 (7)C801—C802—C803—C80448 (5)
C12A—C11A—C10A—C9A0.0C802—C801—C806—C80550 (5)
C11A—C12A—C16A—O2A85.0 (16)C802—C803—C804—C80548 (5)
C11A—C10A—C9A—C8A0.0C803—C804—C805—C80647 (5)
C11A—C10A—C9A—C15A177.1 (11)C804—C805—C806—C80146 (5)
C10A—C9A—C8A—C7A0.0C806—C801—C802—C80352 (5)
C10A—C9A—C8A—C13A168.8 (12)
Symmetry codes: (i) x1/2, y+3/2, z1/2; (ii) x+1/2, y1/2, z; (iii) x+1/2, y+3/2, z+1/2; (iv) x1/2, y+1/2, z.
(2',6'-dimethyl-[1,1'-biphenyl]-2-yl)methanol (absorbed into crystalline sponge) (BBA_CrystallineSponge) top
Crystal data top
C36H24I6N12Zn3·1.328(C15H16O)F(000) = 7067
Mr = 1864.16Dx = 1.559 Mg m3
Monoclinic, C2/cCu Kα radiation, λ = 1.54178 Å
a = 35.6703 (5) ÅCell parameters from 18016 reflections
b = 14.9029 (2) Åθ = 3.2–73.9°
c = 30.5678 (6) ŵ = 19.67 mm1
β = 102.1207 (15)°T = 100 K
V = 15887.3 (5) Å3Block, yellow
Z = 80.34 × 0.10 × 0.06 mm
Data collection top
ROD, Synergy Custom system, HyPix
diffractometer
14520 independent reflections
Radiation source: Rotating-anode X-ray tube, Rigaku (Cu) X-ray Source13891 reflections with I > 2σ(I)
Mirror monochromatorRint = 0.036
Detector resolution: 10.0000 pixels mm-1θmax = 68.2°, θmin = 2.5°
ω scansh = 4233
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 = 1717
Tmin = 0.062, Tmax = 0.421l = 3636
89714 measured reflections
Refinement top
Refinement on F2320 restraints
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.089H-atom parameters constrained
wR(F2) = 0.211 w = 1/[σ2(Fo2) + (0.0405P)2 + 522.7365P]
where P = (Fo2 + 2Fc2)/3
S = 1.21(Δ/σ)max < 0.001
14520 reflectionsΔρmax = 0.85 e Å3
950 parametersΔρmin = 0.87 e Å3
Special details top

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

Refinement. All non-hydrogen atoms for framework and guest molecules were resolved from the electron difference map (EDM). 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 (Å2) top
xyzUiso*/UeqOcc. (<1)
I3050.10557 (12)0.2620 (3)0.06293 (17)0.0594 (10)0.67 (2)
I3020.63063 (4)0.67219 (7)0.20138 (4)0.0861 (4)0.9806 (17)
I3030.39077 (12)0.2639 (3)0.39927 (11)0.0606 (8)0.6
I3060.01532 (10)0.3583 (3)0.13681 (11)0.0603 (10)0.67 (2)
I3040.36019 (14)0.4206 (2)0.51134 (13)0.0654 (7)0.6
Zn330.0723 (2)0.3805 (7)0.1013 (3)0.0460 (16)0.67 (2)
Zn320.3772 (4)0.4108 (7)0.4363 (3)0.0383 (16)0.6
Zn310.67574 (6)0.64923 (10)0.27711 (7)0.0577 (5)0.9806 (17)
N3100.1812 (2)0.6843 (5)0.2521 (3)0.043 (2)
N3080.2203 (2)0.5563 (5)0.2731 (3)0.040 (2)
N3120.1137 (3)0.4473 (6)0.1491 (3)0.047 (2)
N3070.3350 (2)0.4734 (6)0.3891 (3)0.046 (2)
N3090.2364 (2)0.6951 (5)0.3097 (3)0.040 (2)
N3040.5234 (2)0.7294 (6)0.4729 (3)0.040 (2)
N3030.5752 (3)0.7816 (6)0.4418 (3)0.041 (2)
N3020.5399 (3)0.6529 (6)0.4113 (3)0.045 (2)
N3060.4236 (3)0.4906 (7)0.4371 (4)0.053 (2)
N3010.6423 (3)0.6696 (6)0.3239 (3)0.052 (2)
C3350.1290 (4)0.5802 (8)0.1920 (6)0.079 (5)
H3350.1220000.6395120.1983700.095*
C3330.1727 (3)0.4583 (7)0.2033 (4)0.044 (3)
H3330.1955210.4301430.2189230.053*
C3290.2187 (3)0.9763 (7)0.3055 (5)0.054 (3)
H3290.2373671.0154500.3222850.064*
C3220.2819 (3)0.4722 (7)0.3271 (4)0.050 (3)
H3220.2655290.4393130.3041080.060*
C3360.1043 (4)0.5282 (8)0.1609 (6)0.078 (5)
H3360.0798090.5516350.1476830.093*
C3210.2751 (3)0.5615 (6)0.3333 (4)0.037 (2)
C3260.1899 (3)0.5975 (6)0.2476 (4)0.041 (2)
C3070.5512 (3)0.7868 (7)0.4701 (3)0.041 (2)
C3080.5184 (3)0.6648 (7)0.4419 (3)0.041 (2)
C3160.4858 (3)0.6024 (8)0.4413 (4)0.047 (3)
C3250.2065 (3)0.7308 (7)0.2818 (4)0.041 (2)
C3340.1639 (3)0.5449 (6)0.2135 (4)0.040 (2)
C3120.5319 (3)0.9635 (7)0.5507 (4)0.047 (3)
H3120.5121430.9796030.5657580.056*
C3030.5939 (3)0.6982 (8)0.3824 (4)0.045 (3)
C3060.5680 (3)0.7111 (7)0.4139 (4)0.039 (2)
C3090.5556 (3)0.8672 (7)0.5004 (3)0.040 (2)
C3230.3122 (3)0.4312 (7)0.3538 (5)0.054 (3)
H3230.3177330.3707350.3476560.065*
C3240.2420 (3)0.6070 (7)0.3030 (4)0.039 (2)
C3190.3277 (3)0.5591 (8)0.3955 (4)0.053 (3)
H3190.3437210.5898400.4196220.064*
C3100.5879 (4)0.9167 (10)0.5071 (6)0.074 (4)
H3100.6083950.9006330.4933130.088*
C3270.2000 (3)0.8283 (6)0.2830 (4)0.041 (2)
C3130.5269 (3)0.8889 (8)0.5225 (4)0.051 (3)
H3130.5041450.8539480.5185400.061*
C3200.2982 (3)0.6061 (8)0.3689 (4)0.049 (3)
H3200.2937010.6673030.3747450.059*
C3180.4393 (4)0.5336 (8)0.4740 (4)0.054 (3)
H3180.4290970.5240950.4999140.065*
C3010.6536 (3)0.7191 (8)0.3604 (4)0.052 (3)
H3010.6786650.7437840.3662970.063*
C3320.1472 (3)0.4129 (7)0.1695 (4)0.047 (3)
H3320.1541800.3550510.1607690.057*
C3170.4698 (3)0.5916 (9)0.4771 (4)0.053 (3)
H3170.4794110.6233690.5041120.063*
C3280.2263 (4)0.8845 (7)0.3082 (4)0.049 (3)
H3280.2489840.8616560.3269030.059*
C3040.5822 (4)0.6472 (12)0.3439 (5)0.074 (4)
H3040.5574630.6207000.3375070.089*
C3150.4698 (4)0.5586 (11)0.4029 (5)0.075 (5)
H3150.4801060.5662850.3769240.090*
C3310.1670 (3)0.8655 (7)0.2578 (5)0.059 (3)
H3310.1481070.8280640.2402240.070*
C3020.6299 (4)0.7361 (9)0.3906 (4)0.053 (3)
H3020.6384930.7729470.4161570.064*
C3050.6069 (4)0.6354 (13)0.3152 (5)0.081 (5)
H3050.5984330.6019560.2884330.097*
C3140.4382 (4)0.5025 (12)0.4015 (6)0.084 (5)
H3140.4272010.4725120.3744110.101*
I3010.73808 (4)0.73417 (6)0.30419 (5)0.0957 (5)0.9806 (17)
N3050.5633 (3)1.0121 (7)0.5571 (3)0.055 (3)
N3110.1875 (3)1.0123 (6)0.2812 (4)0.051 (2)
C3300.1615 (4)0.9573 (8)0.2579 (6)0.073 (5)
H3300.1384350.9817130.2408680.088*
C3110.5907 (4)0.9925 (10)0.5350 (5)0.074 (4)
H3110.6125311.0303890.5381360.089*
C7A0.2799 (5)1.0280 (9)0.4805 (6)0.068 (6)0.5698
C12A0.2992 (5)1.0860 (12)0.4574 (5)0.076 (7)0.5698
C11A0.3080 (5)1.1726 (11)0.4732 (6)0.087 (8)0.5698
H11A0.3212931.2122110.4573470.105*0.5698
C10A0.2975 (5)1.2011 (9)0.5122 (6)0.083 (7)0.5698
H10A0.3034651.2602930.5229560.100*0.5698
C9A0.2781 (5)1.1431 (12)0.5353 (5)0.077 (7)0.5698
H9A0.2708261.1626710.5619500.092*0.5698
C8A0.2693 (5)1.0566 (11)0.5195 (5)0.073 (7)0.5698
C5A0.2329 (6)0.9271 (13)0.4325 (6)0.091 (8)0.5698
C6A0.2210 (5)0.8421 (16)0.4169 (6)0.096 (8)0.5698
H6A0.1969890.8345860.3967040.115*0.5698
C1A0.2440 (8)0.7680 (12)0.4308 (8)0.111 (10)0.5698
H1A0.2358570.7098140.4201290.134*0.5698
C2A0.2791 (7)0.7789 (13)0.4603 (8)0.127 (11)0.5698
H2A0.2949050.7282600.4698190.152*0.5698
C3A0.2911 (5)0.8640 (17)0.4759 (6)0.108 (9)0.5698
H3A0.3150870.8714770.4960830.129*0.5698
C4A0.2680 (6)0.9381 (12)0.4620 (7)0.083 (7)0.5698
C15A0.3068 (9)1.062 (2)0.4122 (8)0.090 (9)0.5698
H15A0.3023200.9974880.4068960.135*0.5698
H15B0.3334541.0761150.4114090.135*0.5698
H15C0.2895351.0960820.3890120.135*0.5698
I4050.1158 (7)0.2682 (9)0.0643 (5)0.110 (4)0.33 (2)
Zn430.0792 (7)0.3779 (13)0.1004 (7)0.076 (6)0.33 (2)
I4060.0219 (5)0.3460 (10)0.1347 (4)0.132 (5)0.33 (2)
C7B0.3985 (8)1.0432 (16)0.1766 (8)0.087 (7)0.3868
C12B0.3684 (6)0.9837 (17)0.1757 (7)0.070 (7)0.3868
C11B0.3730 (6)0.9109 (14)0.2048 (8)0.062 (7)0.3868
H11B0.3523670.8701380.2042450.075*0.3868
C10B0.4077 (8)0.8976 (14)0.2347 (8)0.076 (8)0.3868
H10B0.4108200.8478500.2545470.091*0.3868
C9B0.4378 (6)0.9572 (19)0.2355 (9)0.088 (8)0.3868
H9B0.4615330.9481350.2559320.106*0.3868
C8B0.4332 (7)1.0300 (18)0.2065 (10)0.092 (8)0.3868
O1A0.1722 (7)0.980 (2)0.3944 (10)0.155 (12)0.5698
H1AA0.1693630.9873130.3666110.232*0.5698
C14A0.2094 (7)1.0118 (18)0.4164 (10)0.110 (10)0.5698
H14A0.2074231.0507340.4420510.133*0.5698
H14B0.2214661.0464270.3953760.133*0.5698
C15B0.3314 (8)0.995 (3)0.1406 (10)0.086 (11)0.3868
H15D0.3204531.0542570.1436620.129*0.3868
H15E0.3129600.9485050.1449310.129*0.3868
H15F0.3368920.9887840.1106730.129*0.3868
C4B0.3916 (11)1.124 (2)0.1493 (11)0.113 (8)0.3868
C5B0.3988 (11)1.123 (2)0.1063 (11)0.130 (10)0.3868
C6B0.3931 (12)1.200 (3)0.0800 (10)0.140 (11)0.3868
H6B0.3980531.1986790.0506660.168*0.3868
C1B0.3803 (13)1.278 (2)0.0967 (13)0.137 (11)0.3868
H1B0.3765151.3306860.0787690.164*0.3868
C2B0.3732 (12)1.280 (2)0.1397 (13)0.131 (11)0.3868
H2B0.3644221.3331680.1510930.157*0.3868
C3B0.3788 (11)1.203 (2)0.1660 (10)0.108 (10)0.3868
H3B0.3738661.2036430.1953150.130*0.3868
O1B0.4483 (12)1.032 (3)0.0917 (17)0.168 (15)0.3868
H1BA0.4557450.9784360.0898610.251*0.3868
C14B0.4076 (12)1.033 (3)0.0864 (17)0.142 (12)0.3868
H14C0.3988130.9823600.1026630.170*0.3868
H14D0.3948881.0291010.0544190.170*0.3868
I4020.6609 (18)0.705 (4)0.219 (2)0.080*0.0194 (17)
Zn410.699 (4)0.654 (9)0.300 (4)0.080*0.0194 (17)
I4010.7706 (18)0.725 (4)0.336 (2)0.080*0.0194 (17)
I4040.3555 (2)0.3872 (4)0.5001 (2)0.094 (2)0.37
Zn420.3778 (7)0.3971 (14)0.4250 (5)0.042 (3)0.37
I4030.3952 (3)0.2651 (6)0.3830 (2)0.0760 (17)0.37
I5040.3422 (13)0.436 (3)0.5190 (15)0.080*0.03
I5030.3754 (12)0.264 (3)0.4252 (14)0.080*0.03
C13B0.4678 (11)1.094 (3)0.2103 (18)0.105 (13)0.3868
H13D0.4775181.0919290.1825840.158*0.3868
H13E0.4881531.0758700.2355120.158*0.3868
H13F0.4597491.1556260.2151830.158*0.3868
C13A0.2494 (8)0.999 (2)0.5489 (11)0.098 (11)0.5698
H13A0.2216720.9993890.5368400.147*0.5698
H13B0.2547001.0231580.5793810.147*0.5698
H13C0.2589990.9373160.5493640.147*0.5698
C4C0.5000 (8)0.4835 (16)0.2746 (10)0.110 (9)0.3716
C5C0.5276 (8)0.4760 (16)0.2487 (10)0.097 (8)0.3716
C6C0.5373 (7)0.550 (2)0.2260 (9)0.089 (9)0.3716
H6C0.5561190.5453180.2082930.107*0.3716
C1C0.5195 (10)0.6324 (17)0.2293 (10)0.086 (10)0.3716
H1C0.5261550.6833080.2138100.104*0.3716
C2C0.4920 (11)0.6399 (16)0.2552 (12)0.094 (11)0.3716
H2C0.4798040.6959570.2574580.113*0.3716
C3C0.4822 (9)0.5655 (19)0.2779 (11)0.105 (10)0.3716
H3C0.4634190.5706150.2955900.125*0.3716
O1C0.5697 (11)0.399 (3)0.2166 (15)0.129 (12)0.3716
H1CA0.5765410.3505120.2066610.194*0.3716
C15C0.4390 (17)0.378 (6)0.2449 (19)0.15 (2)0.3716
H15G0.4264900.4338010.2513820.231*0.3716
H15H0.4194220.3334620.2328330.231*0.3716
H15I0.4548020.3903310.2229860.231*0.3716
C7C0.4938 (10)0.403 (2)0.3048 (10)0.141 (10)0.3716
C8C0.5187 (10)0.386 (2)0.3456 (10)0.147 (12)0.3716
C9C0.5143 (13)0.310 (3)0.3700 (12)0.157 (13)0.3716
H9C0.5312690.2987700.3978350.189*0.3716
C10C0.4850 (14)0.249 (2)0.3536 (16)0.162 (13)0.3716
H10C0.4819900.1970450.3702880.195*0.3716
C11C0.4602 (12)0.266 (2)0.3129 (17)0.166 (13)0.3716
H11C0.4401480.2242130.3016780.199*0.3716
C12C0.4646 (10)0.342 (2)0.2885 (13)0.154 (12)0.3716
C13C0.5526 (15)0.441 (4)0.3640 (19)0.18 (2)0.3716
H13G0.5712010.4360250.3446550.272*0.3716
H13H0.5643450.4193740.3941000.272*0.3716
H13I0.5449900.5037950.3657090.272*0.3716
C14C0.5429 (15)0.381 (2)0.2437 (19)0.105 (11)0.3716
H14E0.5554980.3556170.2730240.125*0.3716
H14F0.5223630.3402140.2287070.125*0.3716
Zn520.369 (3)0.412 (7)0.455 (3)0.080*0.03
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
I3050.0632 (16)0.0361 (10)0.0714 (18)0.0008 (8)0.0029 (15)0.0051 (10)
I3020.1508 (12)0.0495 (5)0.0665 (6)0.0371 (6)0.0423 (7)0.0215 (5)
I3030.0603 (12)0.0398 (9)0.074 (2)0.0147 (8)0.0039 (15)0.0091 (15)
I3060.0552 (14)0.0634 (15)0.0574 (15)0.0249 (9)0.0006 (12)0.0027 (11)
I3040.0642 (12)0.0729 (19)0.0563 (15)0.0016 (14)0.0064 (10)0.0278 (12)
Zn330.0426 (19)0.042 (3)0.047 (3)0.0066 (14)0.005 (2)0.005 (2)
Zn320.038 (2)0.031 (3)0.041 (5)0.001 (2)0.002 (3)0.007 (3)
Zn310.0774 (12)0.0227 (7)0.0832 (13)0.0070 (7)0.0402 (11)0.0034 (8)
N3100.035 (4)0.019 (4)0.069 (6)0.002 (3)0.002 (4)0.004 (4)
N3080.036 (4)0.022 (4)0.055 (5)0.006 (3)0.004 (4)0.003 (4)
N3120.050 (5)0.030 (5)0.051 (5)0.005 (4)0.011 (4)0.005 (4)
N3070.035 (5)0.036 (5)0.060 (6)0.007 (4)0.007 (4)0.014 (4)
N3090.035 (4)0.024 (4)0.057 (5)0.003 (3)0.001 (4)0.001 (4)
N3040.039 (5)0.040 (5)0.038 (5)0.003 (4)0.000 (4)0.005 (4)
N3030.045 (5)0.040 (5)0.032 (4)0.000 (4)0.001 (4)0.001 (4)
N3020.040 (5)0.038 (5)0.051 (5)0.003 (4)0.001 (4)0.008 (4)
N3060.044 (5)0.047 (6)0.063 (6)0.001 (4)0.000 (5)0.003 (5)
N3010.062 (6)0.037 (5)0.057 (6)0.001 (4)0.009 (5)0.003 (4)
C3350.063 (8)0.024 (6)0.120 (13)0.012 (5)0.047 (8)0.012 (7)
C3330.048 (6)0.029 (5)0.050 (6)0.003 (4)0.005 (5)0.008 (5)
C3290.044 (6)0.029 (6)0.084 (9)0.001 (5)0.005 (6)0.002 (6)
C3220.039 (6)0.030 (5)0.072 (8)0.001 (4)0.006 (5)0.007 (5)
C3360.055 (8)0.039 (7)0.111 (12)0.002 (6)0.045 (8)0.012 (7)
C3210.028 (5)0.025 (5)0.054 (6)0.001 (4)0.003 (4)0.008 (4)
C3260.037 (5)0.019 (5)0.062 (7)0.001 (4)0.004 (5)0.005 (4)
C3070.040 (6)0.039 (6)0.037 (5)0.003 (4)0.008 (4)0.006 (4)
C3080.037 (5)0.042 (6)0.038 (5)0.001 (4)0.005 (4)0.002 (5)
C3160.046 (6)0.043 (6)0.047 (6)0.006 (5)0.000 (5)0.000 (5)
C3250.039 (5)0.024 (5)0.056 (6)0.004 (4)0.001 (5)0.001 (4)
C3340.035 (5)0.025 (5)0.052 (6)0.006 (4)0.006 (5)0.004 (4)
C3120.052 (7)0.039 (6)0.042 (6)0.005 (5)0.007 (5)0.006 (5)
C3030.041 (6)0.048 (6)0.045 (6)0.005 (5)0.003 (5)0.001 (5)
C3060.036 (5)0.035 (5)0.042 (6)0.001 (4)0.002 (4)0.001 (4)
C3090.044 (6)0.034 (5)0.039 (5)0.006 (4)0.000 (4)0.003 (4)
C3230.047 (6)0.022 (5)0.083 (9)0.000 (5)0.008 (6)0.006 (5)
C3240.032 (5)0.033 (5)0.049 (6)0.000 (4)0.002 (4)0.009 (5)
C3190.049 (6)0.037 (6)0.062 (7)0.006 (5)0.013 (6)0.015 (5)
C3100.059 (8)0.061 (9)0.103 (12)0.017 (7)0.022 (8)0.039 (8)
C3270.037 (5)0.018 (5)0.068 (7)0.002 (4)0.007 (5)0.004 (4)
C3130.051 (7)0.045 (6)0.050 (7)0.000 (5)0.005 (5)0.001 (5)
C3200.052 (7)0.039 (6)0.052 (7)0.002 (5)0.002 (5)0.000 (5)
C3180.054 (7)0.047 (7)0.060 (7)0.002 (6)0.011 (6)0.011 (6)
C3010.047 (6)0.040 (6)0.070 (8)0.012 (5)0.015 (6)0.002 (6)
C3320.052 (7)0.032 (5)0.052 (6)0.000 (5)0.002 (5)0.003 (5)
C3170.051 (7)0.056 (7)0.048 (7)0.000 (6)0.002 (5)0.002 (6)
C3280.056 (7)0.027 (5)0.062 (7)0.003 (5)0.006 (6)0.004 (5)
C3040.060 (8)0.099 (12)0.058 (8)0.017 (8)0.001 (7)0.032 (8)
C3150.085 (10)0.089 (11)0.051 (8)0.050 (9)0.018 (7)0.024 (7)
C3310.043 (6)0.029 (6)0.091 (10)0.002 (5)0.013 (6)0.006 (6)
C3020.057 (7)0.053 (7)0.049 (7)0.005 (6)0.009 (5)0.002 (6)
C3050.051 (8)0.130 (15)0.065 (9)0.022 (9)0.019 (7)0.028 (9)
C3140.072 (10)0.102 (13)0.083 (11)0.047 (9)0.028 (8)0.028 (10)
I3010.1008 (9)0.0354 (5)0.1772 (13)0.0257 (5)0.0893 (9)0.0320 (6)
N3050.061 (6)0.048 (6)0.051 (6)0.002 (5)0.001 (5)0.013 (5)
N3110.045 (5)0.036 (5)0.073 (7)0.002 (4)0.012 (5)0.009 (5)
C3300.046 (7)0.030 (6)0.134 (14)0.004 (5)0.002 (8)0.004 (7)
C3110.065 (9)0.063 (9)0.092 (11)0.025 (7)0.011 (8)0.026 (8)
C7A0.057 (12)0.070 (13)0.081 (14)0.002 (11)0.025 (11)0.025 (12)
C12A0.045 (11)0.080 (15)0.099 (17)0.017 (11)0.007 (12)0.023 (14)
C11A0.058 (14)0.083 (17)0.12 (2)0.006 (13)0.005 (14)0.007 (16)
C10A0.069 (15)0.078 (16)0.096 (18)0.003 (13)0.003 (14)0.017 (15)
C9A0.073 (15)0.073 (15)0.081 (16)0.004 (13)0.009 (13)0.004 (13)
C8A0.064 (13)0.072 (15)0.077 (15)0.011 (12)0.005 (12)0.022 (13)
C5A0.111 (18)0.097 (17)0.077 (15)0.027 (15)0.052 (14)0.003 (14)
C6A0.13 (2)0.097 (19)0.081 (17)0.003 (17)0.061 (16)0.011 (15)
C1A0.15 (2)0.10 (2)0.11 (2)0.00 (2)0.077 (19)0.009 (18)
C2A0.15 (2)0.13 (2)0.12 (2)0.03 (2)0.08 (2)0.01 (2)
C3A0.12 (2)0.12 (2)0.11 (2)0.031 (19)0.068 (17)0.009 (18)
C4A0.091 (16)0.095 (16)0.070 (14)0.024 (14)0.034 (13)0.013 (13)
C15A0.078 (18)0.10 (2)0.10 (2)0.023 (17)0.037 (16)0.002 (18)
I4050.151 (9)0.051 (3)0.092 (5)0.008 (5)0.059 (5)0.004 (3)
Zn430.111 (12)0.024 (5)0.062 (9)0.010 (7)0.055 (7)0.011 (5)
I4060.141 (7)0.071 (4)0.137 (8)0.034 (4)0.076 (6)0.031 (4)
C7B0.104 (15)0.082 (14)0.076 (14)0.008 (13)0.024 (13)0.013 (13)
C12B0.084 (15)0.064 (14)0.069 (14)0.010 (13)0.033 (12)0.022 (12)
C11B0.089 (16)0.044 (12)0.062 (14)0.018 (12)0.033 (12)0.034 (11)
C10B0.103 (17)0.054 (14)0.070 (15)0.010 (14)0.016 (14)0.002 (13)
C9B0.107 (18)0.078 (16)0.074 (16)0.004 (15)0.007 (15)0.020 (14)
C8B0.105 (17)0.088 (16)0.080 (15)0.009 (15)0.010 (14)0.032 (14)
O1A0.11 (2)0.21 (3)0.14 (2)0.01 (2)0.004 (18)0.04 (2)
C14A0.10 (2)0.16 (3)0.080 (18)0.05 (2)0.044 (16)0.004 (19)
C15B0.09 (2)0.10 (2)0.08 (2)0.03 (2)0.048 (19)0.05 (2)
C4B0.125 (17)0.110 (17)0.107 (17)0.015 (15)0.030 (15)0.013 (15)
C5B0.137 (19)0.14 (2)0.126 (19)0.031 (18)0.052 (17)0.014 (17)
C6B0.15 (2)0.15 (2)0.13 (2)0.04 (2)0.055 (19)0.020 (19)
C1B0.15 (2)0.14 (2)0.13 (2)0.05 (2)0.06 (2)0.02 (2)
C2B0.15 (2)0.12 (2)0.13 (2)0.051 (19)0.048 (19)0.023 (19)
C3B0.122 (19)0.100 (19)0.11 (2)0.041 (17)0.052 (17)0.016 (17)
O1B0.14 (3)0.20 (3)0.18 (3)0.06 (3)0.06 (3)0.03 (3)
C14B0.14 (2)0.16 (2)0.13 (2)0.04 (2)0.05 (2)0.00 (2)
I4040.086 (4)0.113 (5)0.086 (4)0.026 (4)0.025 (3)0.056 (3)
Zn420.041 (3)0.036 (5)0.044 (7)0.007 (3)0.002 (5)0.001 (4)
I4030.089 (3)0.0447 (19)0.085 (4)0.0192 (18)0.002 (3)0.003 (3)
C13B0.09 (3)0.12 (3)0.10 (3)0.00 (2)0.02 (2)0.03 (3)
C13A0.052 (15)0.13 (3)0.10 (2)0.013 (16)0.009 (15)0.04 (2)
C4C0.110 (18)0.136 (18)0.090 (16)0.024 (15)0.034 (14)0.013 (15)
C5C0.088 (18)0.123 (18)0.079 (16)0.013 (15)0.017 (14)0.007 (15)
C6C0.073 (19)0.12 (2)0.058 (15)0.010 (16)0.016 (14)0.007 (16)
C1C0.07 (2)0.120 (19)0.050 (17)0.021 (16)0.028 (14)0.005 (16)
C2C0.08 (2)0.132 (19)0.057 (18)0.032 (18)0.010 (16)0.005 (17)
C3C0.10 (2)0.14 (2)0.072 (17)0.032 (17)0.009 (16)0.009 (17)
O1C0.11 (2)0.14 (3)0.14 (3)0.00 (2)0.04 (2)0.01 (2)
C15C0.11 (3)0.18 (4)0.20 (4)0.00 (3)0.08 (3)0.02 (4)
C7C0.13 (2)0.16 (2)0.14 (2)0.031 (18)0.060 (17)0.005 (18)
C8C0.14 (2)0.17 (3)0.15 (2)0.04 (2)0.07 (2)0.01 (2)
C9C0.15 (3)0.17 (3)0.17 (3)0.04 (2)0.08 (2)0.02 (2)
C10C0.15 (3)0.18 (3)0.17 (3)0.04 (2)0.07 (2)0.03 (2)
C11C0.15 (2)0.19 (3)0.18 (3)0.03 (2)0.07 (2)0.02 (2)
C12C0.13 (2)0.18 (3)0.17 (2)0.03 (2)0.07 (2)0.01 (2)
C13C0.19 (4)0.18 (4)0.18 (4)0.03 (4)0.05 (4)0.01 (4)
C14C0.09 (2)0.13 (2)0.10 (2)0.01 (2)0.030 (18)0.02 (2)
Geometric parameters (Å, º) top
I305—Zn332.548 (10)C11A—H11A0.9500
I302—Zn312.550 (3)C11A—C10A1.3900
I303—Zn322.556 (10)C10A—H10A0.9500
I306—Zn332.520 (8)C10A—C9A1.3900
I304—Zn322.498 (11)C9A—H9A0.9500
Zn33—N3122.096 (13)C9A—C8A1.3900
Zn33—N305i2.076 (14)C8A—C13A1.52 (3)
Zn32—N3072.074 (16)C5A—C6A1.3900
Zn32—N3062.033 (16)C5A—C4A1.3900
Zn31—N3012.067 (11)C5A—C14A1.538 (18)
Zn31—I3012.542 (2)C6A—H6A0.9500
Zn31—N311ii2.082 (9)C6A—C1A1.3900
N310—C3261.343 (12)C1A—H1A0.9500
N310—C3251.332 (13)C1A—C2A1.3900
N308—C3261.344 (13)C2A—H2A0.9500
N308—C3241.308 (13)C2A—C3A1.3900
N312—C3361.322 (16)C3A—H3A0.9500
N312—C3321.331 (14)C3A—C4A1.3900
N312—Zn432.01 (2)C15A—H15A0.9800
N307—C3231.362 (15)C15A—H15B0.9800
N307—C3191.326 (15)C15A—H15C0.9800
N307—Zn422.03 (3)I405—Zn432.49 (2)
N307—Zn522.30 (10)Zn43—I4062.53 (2)
N309—C3251.329 (13)C7B—C12B1.3900
N309—C3241.351 (13)C7B—C8B1.3900
N304—C3071.326 (14)C7B—C4B1.46 (3)
N304—C3081.338 (13)C12B—C11B1.3900
N303—C3071.340 (14)C12B—C15B1.526 (19)
N303—C3061.344 (13)C11B—H11B0.9500
N302—C3081.338 (14)C11B—C10B1.3900
N302—C3061.314 (13)C10B—H10B0.9500
N306—C3181.316 (16)C10B—C9B1.3900
N306—C3141.315 (18)C9B—H9B0.9500
N306—Zn422.12 (2)C9B—C8B1.3900
N306—Zn522.43 (10)C8B—C13B1.548 (19)
N301—C3011.329 (16)O1A—H1AA0.8400
N301—C3051.337 (17)O1A—C14A1.437 (19)
N301—Zn412.31 (13)C14A—H14A0.9900
C335—H3350.9500C14A—H14B0.9900
C335—C3361.387 (16)C15B—H15D0.9800
C335—C3341.386 (15)C15B—H15E0.9800
C333—H3330.9500C15B—H15F0.9800
C333—C3341.379 (15)C4B—C5B1.3900
C333—C3321.400 (15)C4B—C3B1.3900
C329—H3290.9500C5B—C6B1.3900
C329—C3281.393 (15)C5B—C14B1.529 (17)
C329—N3111.316 (15)C6B—H6B0.9500
C322—H3220.9500C6B—C1B1.3900
C322—C3211.373 (15)C1B—H1B0.9500
C322—C3231.355 (15)C1B—C2B1.3900
C336—H3360.9500C2B—H2B0.9500
C321—C3241.500 (13)C2B—C3B1.3900
C321—C3201.389 (15)C3B—H3B0.9500
C326—C3341.466 (14)O1B—H1BA0.8400
C307—C3091.502 (14)O1B—C14B1.43 (2)
C308—C3161.486 (16)C14B—H14C0.9900
C316—C3171.347 (17)C14B—H14D0.9900
C316—C3151.360 (17)I402—Zn412.68 (15)
C325—C3271.473 (13)Zn41—I4012.76 (15)
C312—H3120.9500I404—Zn422.590 (19)
C312—C3131.396 (16)Zn42—I4032.496 (17)
C312—N3051.313 (15)I504—Zn522.39 (11)
C303—C3061.481 (15)I503—Zn522.41 (11)
C303—C3041.388 (17)C13B—H13D0.9800
C303—C3021.378 (16)C13B—H13E0.9800
C309—C3101.345 (17)C13B—H13F0.9800
C309—C3131.379 (16)C13A—H13A0.9800
C323—H3230.9500C13A—H13B0.9800
C319—H3190.9500C13A—H13C0.9800
C319—C3201.380 (15)C4C—C5C1.3900
C310—H3100.9500C4C—C3C1.3900
C310—C3111.406 (19)C4C—C7C1.564 (19)
C327—C3281.369 (15)C5C—C6C1.3900
C327—C3311.380 (15)C5C—C14C1.53 (2)
C313—H3130.9500C6C—H6C0.9500
C320—H3200.9500C6C—C1C1.3900
C318—H3180.9500C1C—H1C0.9500
C318—C3171.376 (17)C1C—C2C1.3900
C301—H3010.9500C2C—H2C0.9500
C301—C3021.397 (17)C2C—C3C1.3900
C332—H3320.9500C3C—H3C0.9500
C317—H3170.9500O1C—H1CA0.8400
C328—H3280.9500O1C—C14C1.42 (2)
C304—H3040.9500C15C—H15G0.9800
C304—C3051.38 (2)C15C—H15H0.9800
C315—H3150.9500C15C—H15I0.9800
C315—C3141.395 (18)C15C—C12C1.54 (2)
C331—H3310.9500C7C—C8C1.3900
C331—C3301.381 (16)C7C—C12C1.3900
C302—H3020.9500C8C—C9C1.3900
C305—H3050.9500C8C—C13C1.47 (3)
C314—H3140.9500C9C—H9C0.9500
N305—C3111.331 (18)C9C—C10C1.3900
N305—Zn43iii2.11 (2)C10C—H10C0.9500
N311—C3301.328 (16)C10C—C11C1.3900
N311—Zn41iv2.20 (13)C11C—H11C0.9500
C330—H3300.9500C11C—C12C1.3900
C311—H3110.9500C13C—H13G0.9800
C7A—C12A1.3900C13C—H13H0.9800
C7A—C8A1.3900C13C—H13I0.9800
C7A—C4A1.48 (2)C14C—H14E0.9900
C12A—C11A1.3900C14C—H14F0.9900
C12A—C15A1.504 (17)
I306—Zn33—I305127.1 (4)C9A—C10A—H10A120.0
N312—Zn33—I305108.8 (4)C10A—C9A—H9A120.0
N312—Zn33—I306106.0 (5)C8A—C9A—C10A120.0
N305i—Zn33—I305104.9 (5)C8A—C9A—H9A120.0
N305i—Zn33—I306110.7 (5)C7A—C8A—C13A125.3 (19)
N305i—Zn33—N31294.5 (6)C9A—C8A—C7A120.0
I304—Zn32—I303124.2 (5)C9A—C8A—C13A114.7 (19)
N307—Zn32—I303104.8 (5)C6A—C5A—C4A120.0
N307—Zn32—I304109.3 (6)C6A—C5A—C14A122.0 (18)
N306—Zn32—I303106.1 (6)C4A—C5A—C14A117.9 (18)
N306—Zn32—I304108.0 (5)C5A—C6A—H6A120.0
N306—Zn32—N307102.5 (6)C1A—C6A—C5A120.0
N301—Zn31—I302105.2 (3)C1A—C6A—H6A120.0
N301—Zn31—I301107.1 (3)C6A—C1A—H1A120.0
N301—Zn31—N311ii103.9 (4)C6A—C1A—C2A120.0
I301—Zn31—I302124.83 (8)C2A—C1A—H1A120.0
N311ii—Zn31—I302105.5 (3)C1A—C2A—H2A120.0
N311ii—Zn31—I301108.5 (3)C1A—C2A—C3A120.0
C325—N310—C326115.7 (9)C3A—C2A—H2A120.0
C324—N308—C326115.4 (9)C2A—C3A—H3A120.0
C336—N312—Zn33116.2 (8)C4A—C3A—C2A120.0
C336—N312—C332118.5 (10)C4A—C3A—H3A120.0
C336—N312—Zn43121.5 (10)C5A—C4A—C7A120.0 (16)
C332—N312—Zn33125.1 (8)C3A—C4A—C7A119.9 (16)
C332—N312—Zn43120.0 (10)C3A—C4A—C5A120.0
C323—N307—Zn32124.7 (8)C12A—C15A—H15A109.5
C323—N307—Zn42115.2 (8)C12A—C15A—H15B109.5
C323—N307—Zn52129 (3)C12A—C15A—H15C109.5
C319—N307—Zn32117.9 (8)H15A—C15A—H15B109.5
C319—N307—C323117.3 (9)H15A—C15A—H15C109.5
C319—N307—Zn42127.5 (9)H15B—C15A—H15C109.5
C319—N307—Zn52110 (3)N312—Zn43—N305i96.1 (9)
C325—N309—C324114.6 (9)N312—Zn43—I405111.7 (10)
C307—N304—C308114.1 (9)N312—Zn43—I406102.3 (10)
C307—N303—C306113.1 (9)N305i—Zn43—I405109.2 (10)
C306—N302—C308114.3 (9)N305i—Zn43—I406105.9 (10)
C318—N306—Zn32119.7 (9)I405—Zn43—I406127.2 (9)
C318—N306—Zn42130.2 (10)C12B—C7B—C8B120.0
C318—N306—Zn52105 (3)C12B—C7B—C4B119 (2)
C314—N306—Zn32122.2 (9)C8B—C7B—C4B121 (2)
C314—N306—C318118.1 (12)C7B—C12B—C11B120.0
C314—N306—Zn42111.7 (10)C7B—C12B—C15B120 (2)
C314—N306—Zn52137 (3)C11B—C12B—C15B120 (2)
C301—N301—Zn31123.1 (8)C12B—C11B—H11B120.0
C301—N301—C305119.0 (12)C12B—C11B—C10B120.0
C301—N301—Zn41101 (3)C10B—C11B—H11B120.0
C305—N301—Zn31117.7 (9)C11B—C10B—H10B120.0
C305—N301—Zn41139 (3)C9B—C10B—C11B120.0
C336—C335—H335120.3C9B—C10B—H10B120.0
C334—C335—H335120.3C10B—C9B—H9B120.0
C334—C335—C336119.4 (11)C10B—C9B—C8B120.0
C334—C333—H333120.7C8B—C9B—H9B120.0
C334—C333—C332118.5 (10)C7B—C8B—C13B123 (3)
C332—C333—H333120.7C9B—C8B—C7B120.0
C328—C329—H329117.8C9B—C8B—C13B117 (3)
N311—C329—H329117.8C14A—O1A—H1AA109.5
N311—C329—C328124.4 (11)C5A—C14A—H14A110.6
C321—C322—H322120.1C5A—C14A—H14B110.6
C323—C322—H322120.1O1A—C14A—C5A105 (2)
C323—C322—C321119.7 (11)O1A—C14A—H14A110.6
N312—C336—C335122.4 (11)O1A—C14A—H14B110.6
N312—C336—H336118.8H14A—C14A—H14B108.8
C335—C336—H336118.8C12B—C15B—H15D109.5
C322—C321—C324119.5 (10)C12B—C15B—H15E109.5
C322—C321—C320118.6 (10)C12B—C15B—H15F109.5
C320—C321—C324121.8 (9)H15D—C15B—H15E109.5
N310—C326—N308123.8 (9)H15D—C15B—H15F109.5
N310—C326—C334117.6 (9)H15E—C15B—H15F109.5
N308—C326—C334118.7 (9)C5B—C4B—C7B119 (2)
N304—C307—N303126.3 (10)C5B—C4B—C3B120.0
N304—C307—C309117.3 (10)C3B—C4B—C7B121 (2)
N303—C307—C309116.5 (10)C4B—C5B—C14B119 (2)
N304—C308—N302125.5 (10)C6B—C5B—C4B120.0
N304—C308—C316116.4 (10)C6B—C5B—C14B121 (2)
N302—C308—C316118.1 (10)C5B—C6B—H6B120.0
C317—C316—C308122.0 (11)C5B—C6B—C1B120.0
C317—C316—C315118.1 (12)C1B—C6B—H6B120.0
C315—C316—C308119.8 (11)C6B—C1B—H1B120.0
N310—C325—C327116.3 (9)C2B—C1B—C6B120.0
N309—C325—N310124.5 (9)C2B—C1B—H1B120.0
N309—C325—C327119.2 (9)C1B—C2B—H2B120.0
C335—C334—C326120.4 (10)C1B—C2B—C3B120.0
C333—C334—C335118.2 (10)C3B—C2B—H2B120.0
C333—C334—C326121.4 (9)C4B—C3B—H3B120.0
C313—C312—H312119.1C2B—C3B—C4B120.0
N305—C312—H312119.1C2B—C3B—H3B120.0
N305—C312—C313121.7 (12)C14B—O1B—H1BA109.5
C304—C303—C306120.3 (11)C5B—C14B—H14C110.7
C302—C303—C306120.9 (10)C5B—C14B—H14D110.7
C302—C303—C304118.8 (12)O1B—C14B—C5B105 (2)
N303—C306—C303116.9 (9)O1B—C14B—H14C110.7
N302—C306—N303126.5 (10)O1B—C14B—H14D110.7
N302—C306—C303116.6 (10)H14C—C14B—H14D108.8
C310—C309—C307120.5 (11)N301—Zn41—I40287 (5)
C310—C309—C313119.7 (11)N301—Zn41—I401129 (5)
C313—C309—C307119.7 (10)N311ii—Zn41—N30193 (5)
N307—C323—H323118.7N311ii—Zn41—I40290 (5)
C322—C323—N307122.5 (11)N311ii—Zn41—I401125 (6)
C322—C323—H323118.7I402—Zn41—I401121 (5)
N308—C324—N309125.7 (9)N307—Zn42—N306101.0 (10)
N308—C324—C321116.3 (9)N307—Zn42—I404100.0 (9)
N309—C324—C321118.0 (9)N307—Zn42—I403113.8 (8)
N307—C319—H319118.3N306—Zn42—I404104.6 (6)
N307—C319—C320123.4 (11)N306—Zn42—I403110.1 (10)
C320—C319—H319118.3I403—Zn42—I404124.5 (9)
C309—C310—H310120.5C8B—C13B—H13D109.5
C309—C310—C311118.9 (13)C8B—C13B—H13E109.5
C311—C310—H310120.5C8B—C13B—H13F109.5
C328—C327—C325121.6 (10)H13D—C13B—H13E109.5
C328—C327—C331118.2 (10)H13D—C13B—H13F109.5
C331—C327—C325120.2 (10)H13E—C13B—H13F109.5
C312—C313—H313120.8C8A—C13A—H13A109.5
C309—C313—C312118.5 (11)C8A—C13A—H13B109.5
C309—C313—H313120.8C8A—C13A—H13C109.5
C321—C320—H320120.9H13A—C13A—H13B109.5
C319—C320—C321118.3 (11)H13A—C13A—H13C109.5
C319—C320—H320120.9H13B—C13A—H13C109.5
N306—C318—H318118.2C5C—C4C—C3C120.0
N306—C318—C317123.7 (12)C5C—C4C—C7C118.6 (14)
C317—C318—H318118.2C3C—C4C—C7C120.8 (14)
N301—C301—H301118.7C4C—C5C—C14C116 (2)
N301—C301—C302122.6 (11)C6C—C5C—C4C120.0
C302—C301—H301118.7C6C—C5C—C14C124 (2)
N312—C332—C333122.7 (10)C5C—C6C—H6C120.0
N312—C332—H332118.7C5C—C6C—C1C120.0
C333—C332—H332118.7C1C—C6C—H6C120.0
C316—C317—C318118.8 (12)C6C—C1C—H1C120.0
C316—C317—H317120.6C6C—C1C—C2C120.0
C318—C317—H317120.6C2C—C1C—H1C120.0
C329—C328—H328121.1C1C—C2C—H2C120.0
C327—C328—C329117.8 (11)C3C—C2C—C1C120.0
C327—C328—H328121.1C3C—C2C—H2C120.0
C303—C304—H304120.3C4C—C3C—H3C120.0
C305—C304—C303119.5 (13)C2C—C3C—C4C120.0
C305—C304—H304120.3C2C—C3C—H3C120.0
C316—C315—H315119.8C14C—O1C—H1CA109.5
C316—C315—C314120.3 (13)H15G—C15C—H15H109.5
C314—C315—H315119.8H15G—C15C—H15I109.5
C327—C331—H331120.0H15H—C15C—H15I109.5
C327—C331—C330120.1 (11)C12C—C15C—H15G109.5
C330—C331—H331120.0C12C—C15C—H15H109.5
C303—C302—C301118.2 (11)C12C—C15C—H15I109.5
C303—C302—H302120.9C8C—C7C—C4C121.4 (15)
C301—C302—H302120.9C8C—C7C—C12C120.0
N301—C305—C304121.8 (14)C12C—C7C—C4C118.4 (15)
N301—C305—H305119.1C7C—C8C—C9C120.0
C304—C305—H305119.1C7C—C8C—C13C125 (2)
N306—C314—C315120.9 (14)C9C—C8C—C13C115 (2)
N306—C314—H314119.6C8C—C9C—H9C120.0
C315—C314—H314119.6C10C—C9C—C8C120.0
Zn33iii—N305—Zn43iii6.9 (8)C10C—C9C—H9C120.0
C312—N305—Zn33iii122.1 (9)C9C—C10C—H10C120.0
C312—N305—C311119.9 (11)C11C—C10C—C9C120.0
C312—N305—Zn43iii129.0 (11)C11C—C10C—H10C120.0
C311—N305—Zn33iii118.0 (9)C10C—C11C—H11C120.0
C311—N305—Zn43iii111.1 (11)C10C—C11C—C12C120.0
Zn31iv—N311—Zn41iv26 (4)C12C—C11C—H11C120.0
C329—N311—Zn31iv124.8 (8)C7C—C12C—C15C110 (4)
C329—N311—C330117.6 (10)C11C—C12C—C15C129 (4)
C329—N311—Zn41iv99 (4)C11C—C12C—C7C120.0
C330—N311—Zn31iv117.6 (8)C8C—C13C—H13G109.5
C330—N311—Zn41iv143 (4)C8C—C13C—H13H109.5
C331—C330—H330119.0C8C—C13C—H13I109.5
N311—C330—C331122.0 (12)H13G—C13C—H13H109.5
N311—C330—H330119.0H13G—C13C—H13I109.5
C310—C311—H311119.5H13H—C13C—H13I109.5
N305—C311—C310121.1 (13)C5C—C14C—H14E111.7
N305—C311—H311119.5C5C—C14C—H14F111.7
C12A—C7A—C8A120.0O1C—C14C—C5C101 (3)
C12A—C7A—C4A120.0 (13)O1C—C14C—H14E111.7
C8A—C7A—C4A119.9 (13)O1C—C14C—H14F111.7
C7A—C12A—C11A120.0H14E—C14C—H14F109.4
C7A—C12A—C15A121.5 (17)N307—Zn52—N30685 (3)
C11A—C12A—C15A118.1 (17)N307—Zn52—I504115 (4)
C12A—C11A—H11A120.0N307—Zn52—I50396 (4)
C10A—C11A—C12A120.0I504—Zn52—N306126 (5)
C10A—C11A—H11A120.0I504—Zn52—I503122 (4)
C11A—C10A—H10A120.0I503—Zn52—N306102 (4)
C11A—C10A—C9A120.0
Zn33—N312—C336—C335179.6 (14)N311—C329—C328—C3272 (2)
Zn33—N312—C332—C333175.6 (9)C7A—C12A—C11A—C10A0.0
Zn33iii—N305—C311—C310175.1 (13)C12A—C7A—C8A—C9A0.0
Zn32—N307—C323—C322171.7 (11)C12A—C7A—C8A—C13A177.5 (19)
Zn32—N307—C319—C320174.0 (11)C12A—C7A—C4A—C5A87.6 (15)
Zn32—N306—C318—C317177.4 (10)C12A—C7A—C4A—C3A95.7 (14)
Zn32—N306—C314—C315179.1 (14)C12A—C11A—C10A—C9A0.0
Zn31—N301—C301—C302176.6 (9)C11A—C10A—C9A—C8A0.0
Zn31—N301—C305—C304178.6 (14)C10A—C9A—C8A—C7A0.0
Zn31iv—N311—C330—C331178.7 (13)C10A—C9A—C8A—C13A177.8 (17)
N310—C326—C334—C3359.7 (18)C8A—C7A—C12A—C11A0.0
N310—C326—C334—C333172.9 (11)C8A—C7A—C12A—C15A172 (2)
N310—C325—C327—C328172.0 (11)C8A—C7A—C4A—C5A88.0 (15)
N310—C325—C327—C3316.8 (18)C8A—C7A—C4A—C3A88.7 (15)
N308—C326—C334—C335169.0 (13)C5A—C6A—C1A—C2A0.0
N308—C326—C334—C3338.4 (17)C6A—C5A—C4A—C7A176.7 (17)
N307—C319—C320—C3211 (2)C6A—C5A—C4A—C3A0.0
N309—C325—C327—C3288.0 (18)C6A—C5A—C14A—O1A14 (3)
N309—C325—C327—C331173.2 (12)C6A—C1A—C2A—C3A0.0
N304—C307—C309—C310164.5 (12)C1A—C2A—C3A—C4A0.0
N304—C307—C309—C31313.5 (15)C2A—C3A—C4A—C7A176.7 (17)
N304—C308—C316—C31720.6 (16)C2A—C3A—C4A—C5A0.0
N304—C308—C316—C315155.3 (13)C4A—C7A—C12A—C11A175.6 (17)
N303—C307—C309—C31017.4 (16)C4A—C7A—C12A—C15A3 (2)
N303—C307—C309—C313164.6 (10)C4A—C7A—C8A—C9A175.6 (17)
N302—C308—C316—C317160.3 (11)C4A—C7A—C8A—C13A7 (2)
N302—C308—C316—C31523.8 (17)C4A—C5A—C6A—C1A0.0
N306—C318—C317—C3163.1 (19)C4A—C5A—C14A—O1A168.6 (19)
N301—C301—C302—C3031.5 (19)C15A—C12A—C11A—C10A172 (2)
C329—N311—C330—C3312 (2)Zn43—N312—C336—C335174.9 (16)
C322—C321—C324—N3083.0 (15)Zn43—N312—C332—C333179.3 (11)
C322—C321—C324—N309179.3 (11)Zn43iii—N305—C311—C310174.4 (15)
C322—C321—C320—C3192.1 (17)C7B—C12B—C11B—C10B0.0
C336—N312—C332—C3330.9 (19)C7B—C4B—C5B—C6B179 (4)
C336—C335—C334—C3330 (2)C7B—C4B—C5B—C14B9 (4)
C336—C335—C334—C326177.9 (15)C7B—C4B—C3B—C2B179 (4)
C321—C322—C323—N3075 (2)C12B—C7B—C8B—C9B0.0
C326—N310—C325—N3097.5 (17)C12B—C7B—C8B—C13B179 (4)
C326—N310—C325—C327172.5 (10)C12B—C7B—C4B—C5B93 (3)
C326—N308—C324—N3090.4 (16)C12B—C7B—C4B—C3B89 (3)
C326—N308—C324—C321177.1 (10)C12B—C11B—C10B—C9B0.0
C307—N304—C308—N3023.3 (15)C11B—C10B—C9B—C8B0.0
C307—N304—C308—C316175.7 (9)C10B—C9B—C8B—C7B0.0
C307—N303—C306—N3023.0 (15)C10B—C9B—C8B—C13B179 (3)
C307—N303—C306—C303178.1 (9)C8B—C7B—C12B—C11B0.0
C307—C309—C310—C311178.8 (13)C8B—C7B—C12B—C15B176 (3)
C307—C309—C313—C312179.4 (10)C8B—C7B—C4B—C5B94 (3)
C308—N304—C307—N3034.6 (15)C8B—C7B—C4B—C3B85 (3)
C308—N304—C307—C309173.2 (9)C14A—C5A—C6A—C1A177 (2)
C308—N302—C306—N3034.1 (15)C14A—C5A—C4A—C7A6 (2)
C308—N302—C306—C303176.9 (9)C14A—C5A—C4A—C3A177.1 (19)
C308—C316—C317—C318179.1 (11)C15B—C12B—C11B—C10B176 (3)
C308—C316—C315—C314177.6 (15)C4B—C7B—C12B—C11B173 (3)
C316—C315—C314—N3060 (3)C4B—C7B—C12B—C15B11 (3)
C325—N310—C326—N3084.5 (17)C4B—C7B—C8B—C9B173 (3)
C325—N310—C326—C334176.9 (10)C4B—C7B—C8B—C13B5 (4)
C325—N309—C324—N3082.2 (16)C4B—C5B—C6B—C1B0.0
C325—N309—C324—C321179.6 (10)C4B—C5B—C14B—O1B101 (4)
C325—C327—C328—C329176.6 (12)C5B—C4B—C3B—C2B0.0
C325—C327—C331—C330178.1 (14)C5B—C6B—C1B—C2B0.0
C334—C335—C336—N3124 (3)C6B—C5B—C14B—O1B88 (4)
C334—C333—C332—N3125.0 (18)C6B—C1B—C2B—C3B0.0
C312—N305—C311—C3104 (2)C1B—C2B—C3B—C4B0.0
C303—C304—C305—N3012 (3)C3B—C4B—C5B—C6B0.0
C306—N303—C307—N3041.8 (15)C3B—C4B—C5B—C14B172 (4)
C306—N303—C307—C309176.0 (9)C14B—C5B—C6B—C1B172 (4)
C306—N302—C308—N3040.7 (15)Zn41—N301—C301—C302171 (3)
C306—N302—C308—C316179.7 (9)Zn41—N301—C305—C304165 (5)
C306—C303—C304—C305179.5 (14)Zn41iv—N311—C330—C331177 (6)
C306—C303—C302—C301177.8 (11)Zn42—N307—C323—C322178.8 (12)
C309—C310—C311—N3055 (3)Zn42—N307—C319—C320178.9 (12)
C323—N307—C319—C3201.4 (19)Zn42—N306—C318—C317178.5 (12)
C323—C322—C321—C324178.7 (11)Zn42—N306—C314—C315177.2 (16)
C323—C322—C321—C3204.0 (18)C4C—C5C—C6C—C1C0.0
C324—N308—C326—N3100.9 (17)C4C—C5C—C14C—O1C179 (3)
C324—N308—C326—C334179.5 (10)C4C—C7C—C8C—C9C175 (3)
C324—N309—C325—N3106.4 (17)C4C—C7C—C8C—C13C1 (3)
C324—N309—C325—C327173.6 (10)C4C—C7C—C12C—C15C10 (4)
C324—C321—C320—C319179.3 (11)C4C—C7C—C12C—C11C175 (2)
C319—N307—C323—C3223.4 (19)C5C—C4C—C3C—C2C0.0
C310—C309—C313—C3121.3 (18)C5C—C4C—C7C—C8C79 (3)
C327—C331—C330—N3111 (3)C5C—C4C—C7C—C12C96 (2)
C313—C312—N305—Zn33iii177.0 (9)C5C—C6C—C1C—C2C0.0
C313—C312—N305—C3112.5 (19)C6C—C5C—C14C—O1C6 (6)
C313—C312—N305—Zn43iii176.1 (11)C6C—C1C—C2C—C3C0.0
C313—C309—C310—C3113 (2)C1C—C2C—C3C—C4C0.0
C320—C321—C324—N308174.2 (11)C3C—C4C—C5C—C6C0.0
C320—C321—C324—N3093.5 (16)C3C—C4C—C5C—C14C175 (4)
C318—N306—C314—C3150 (2)C3C—C4C—C7C—C8C93 (3)
C301—N301—C305—C3042 (2)C3C—C4C—C7C—C12C92 (2)
C332—N312—C336—C3354 (2)C7C—C4C—C5C—C6C172 (2)
C332—C333—C334—C3354.5 (18)C7C—C4C—C5C—C14C14 (4)
C332—C333—C334—C326178.0 (11)C7C—C4C—C3C—C2C171 (2)
C317—C316—C315—C3142 (2)C7C—C8C—C9C—C10C0.0
C328—C329—N311—Zn31iv179.7 (10)C8C—C7C—C12C—C15C175 (4)
C328—C329—N311—C3300 (2)C8C—C7C—C12C—C11C0.0
C328—C329—N311—Zn41iv177 (3)C8C—C9C—C10C—C11C0.0
C328—C327—C331—C3301 (2)C9C—C10C—C11C—C12C0.0
C304—C303—C306—N303159.4 (12)C10C—C11C—C12C—C15C174 (6)
C304—C303—C306—N30219.7 (17)C10C—C11C—C12C—C7C0.0
C304—C303—C302—C3012.0 (19)C12C—C7C—C8C—C9C0.0
C315—C316—C317—C3183.1 (19)C12C—C7C—C8C—C13C174 (3)
C331—C327—C328—C3292.2 (19)C13C—C8C—C9C—C10C175 (2)
C302—C303—C306—N30320.8 (16)C14C—C5C—C6C—C1C174 (4)
C302—C303—C306—N302160.1 (11)Zn52—N307—C323—C322151 (3)
C302—C303—C304—C3050 (2)Zn52—N307—C319—C320158 (3)
C305—N301—C301—C3021 (2)Zn52—N306—C318—C317175 (3)
C314—N306—C318—C3171 (2)Zn52—N306—C314—C315176 (4)
N305—C312—C313—C3090.9 (17)
Symmetry codes: (i) x1/2, y+3/2, z1/2; (ii) x+1/2, y1/2, z; (iii) x+1/2, y+3/2, z+1/2; (iv) x1/2, y+1/2, z.
(2',6,6'-trimethyl-[1,1'-biphenyl]-2-yl)methanol (absorbed in crystalline sponge) (BBA-3-Methyl_CrystallineSponge) top
Crystal data top
C36H24I6N12Zn3·1.33(C16H18O)·2.18(C6H12)Z = 4
Mr = 1825.51F(000) = 3463
Triclinic, P1Dx = 1.481 Mg m3
a = 14.8189 (3) ÅCu Kα radiation, λ = 1.54184 Å
b = 19.1026 (3) ÅCell parameters from 27363 reflections
c = 31.8140 (4) Åθ = 2.5–73.2°
α = 101.557 (1)°µ = 19.11 mm1
β = 92.340 (2)°T = 100 K
γ = 110.826 (2)°Block, colourless
V = 8184.8 (3) Å30.21 × 0.19 × 0.07 mm
Data collection top
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 HF54873 independent reflections
Varimax focusing mirrors monochromator43225 reflections with I > 2σ(I)
Detector resolution: 10 pixels mm-1θmax = 68.4°, θmin = 2.5°
profile data from ω–scansh = 1714
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 = 2323
Tmin = 0.059, Tmax = 0.339l = 3838
Refinement top
Refinement on F2Primary atom site location: dual
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.064H-atom parameters constrained
wR(F2) = 0.216 w = 1/[σ2(Fo2) + (0.1485P)2 + 6.9635P]
where P = (Fo2 + 2Fc2)/3
S = 1.03(Δ/σ)max = 0.001
54873 reflectionsΔρmax = 1.30 e Å3
1921 parametersΔρmin = 0.91 e Å3
937 restraints
Special details top

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

Refinement. 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 (Å2) top
xyzUiso*/UeqOcc. (<1)
I3040.7218 (2)0.2699 (2)0.00658 (15)0.0666 (4)0.7442
I4080.5339 (5)0.7471 (8)0.7967 (4)0.122 (3)0.38 (2)
I4070.5104 (3)0.54032 (19)0.71239 (12)0.0515 (14)0.38 (2)
I3030.8454 (3)0.2092 (2)0.10420 (14)0.0721 (6)0.7442
I3010.0322 (2)0.47559 (19)0.18722 (11)0.0789 (6)0.660 (4)
I3090.5528 (4)1.2855 (3)0.49829 (14)0.0815 (11)0.6339
I3020.1892 (3)0.2641 (3)0.29195 (13)0.0833 (7)0.660 (4)
I3061.1217 (3)0.9181 (3)0.39734 (13)0.0779 (8)0.3883
Zn320.7116 (4)0.2376 (3)0.06837 (19)0.0502 (11)0.7442
Zn350.5243 (5)1.2390 (4)0.5672 (2)0.0543 (13)0.6339
Zn440.4666 (10)0.6504 (9)0.7250 (6)0.102 (4)0.38 (2)
Zn310.1762 (5)0.3514 (5)0.2184 (2)0.0581 (11)0.660 (4)
I3051.0877 (3)0.7169 (2)0.45334 (17)0.0930 (10)0.3883
Zn331.0202 (9)0.8006 (5)0.4210 (4)0.061 (3)0.3883
N3110.3012 (5)0.6255 (4)0.2156 (3)0.0632 (17)
N3070.6935 (4)0.3276 (4)0.1104 (2)0.0564 (15)
N3220.9903 (5)1.6295 (4)0.7521 (2)0.0538 (14)
N3210.9479 (4)1.5173 (4)0.6960 (2)0.0523 (14)
N3030.1435 (4)0.1491 (4)0.0575 (2)0.0514 (14)
N3060.5816 (5)0.1484 (4)0.0659 (2)0.0536 (14)
N3231.3165 (5)1.6273 (5)0.7256 (3)0.0673 (18)
N3040.2448 (4)0.0462 (3)0.03001 (19)0.0505 (13)
N3050.0822 (5)0.1285 (4)0.0573 (2)0.0564 (15)
N3200.8246 (5)1.5498 (4)0.7309 (2)0.0545 (14)
N3190.6335 (5)1.3220 (4)0.6124 (2)0.0620 (16)
N3100.6344 (5)0.6320 (4)0.2507 (3)0.0681 (19)
N3090.5733 (4)0.5281 (4)0.1891 (2)0.0567 (15)
N3240.8239 (5)1.7653 (4)0.8514 (2)0.0584 (15)
N3080.7256 (5)0.5533 (4)0.2291 (2)0.0637 (17)
N3150.6873 (6)0.8311 (5)0.5673 (2)0.0629 (17)
C3160.4085 (5)0.0271 (4)0.0626 (2)0.0493 (16)
N3020.3081 (5)0.0787 (4)0.0899 (2)0.0525 (14)
N3180.5608 (6)1.1431 (4)0.5590 (3)0.0674 (18)
N3010.1856 (5)0.2865 (5)0.1723 (3)0.0688 (19)
C3620.8949 (5)1.6110 (4)0.7551 (2)0.0523 (16)
C3600.8556 (5)1.5076 (4)0.7011 (2)0.0509 (16)
N3170.5101 (5)0.7152 (5)0.6818 (3)0.0683 (18)
C3190.6138 (6)0.3435 (5)0.1050 (3)0.0620 (19)
H3190.5657730.3118020.0814420.074*
C3631.1186 (6)1.5949 (5)0.7225 (3)0.0557 (17)
C3070.1595 (5)0.1022 (4)0.0309 (3)0.0498 (16)
C3130.0809 (6)0.0559 (5)0.0238 (3)0.0556 (18)
H3130.1384540.0114350.0205380.067*
C3270.4746 (5)0.6001 (5)0.2158 (3)0.0576 (18)
N3140.6907 (5)0.9311 (4)0.5324 (2)0.0621 (16)
C3570.7800 (6)1.4413 (5)0.6702 (3)0.0553 (17)
C3680.7548 (5)1.7011 (5)0.8286 (3)0.0556 (17)
H3680.6896491.6902640.8347040.067*
C3200.5965 (6)0.4023 (5)0.1309 (3)0.0602 (19)
H3200.5380490.4108110.1258160.072*
N3160.5929 (6)0.9058 (5)0.5885 (3)0.0691 (19)
C3651.2538 (7)1.5642 (6)0.7006 (3)0.067 (2)
H3651.2780821.5297450.6833400.081*
C3180.5239 (5)0.1137 (4)0.0286 (2)0.0505 (16)
H3180.5436810.1305610.0031660.061*
C3240.6549 (5)0.5149 (4)0.1961 (3)0.0580 (19)
C3260.7125 (6)0.6114 (5)0.2550 (3)0.069 (2)
C3700.8687 (6)1.6655 (5)0.7887 (3)0.0556 (17)
C3140.5521 (6)0.1243 (5)0.1016 (3)0.062 (2)
H3140.5916760.1508600.1283760.075*
C3690.7731 (6)1.6498 (5)0.7966 (3)0.0565 (17)
H3690.7218781.6049300.7804920.068*
C3150.4682 (6)0.0637 (5)0.1013 (3)0.0594 (19)
H3150.4511130.0469890.1270890.071*
C3280.3921 (6)0.5484 (5)0.1900 (3)0.064 (2)
H3280.3934260.5029790.1716790.077*
C3210.6671 (5)0.4494 (5)0.1652 (3)0.0556 (17)
N3120.9172 (5)0.7323 (6)0.3665 (3)0.088 (3)
C3300.3813 (7)0.6772 (6)0.2411 (4)0.077 (3)
H3300.3777710.7223730.2586840.092*
C3611.0129 (6)1.5796 (4)0.7237 (2)0.0519 (16)
C3590.6122 (6)1.3652 (5)0.6455 (3)0.066 (2)
H3590.5456621.3547170.6490030.079*
N3130.9269 (8)0.8250 (8)0.4629 (3)0.097 (3)
C3330.8736 (6)0.6498 (6)0.2970 (3)0.066 (2)
H3330.8921850.6187080.2745240.079*
C3170.4364 (6)0.0539 (4)0.0262 (2)0.0519 (16)
H3170.3953820.0311430.0005480.062*
C3120.0018 (6)0.0664 (5)0.0517 (3)0.0541 (16)
H3120.0060500.0286820.0678040.065*
C3520.6035 (7)1.0134 (6)0.5578 (3)0.070 (2)
C3290.3062 (6)0.5627 (6)0.1907 (3)0.067 (2)
H3290.2495110.5264300.1726680.081*
C3100.0090 (7)0.1746 (5)0.0064 (4)0.074 (3)
H3100.0147860.2140470.0085170.089*
C3080.3142 (5)0.0372 (4)0.0602 (2)0.0471 (15)
C3060.2190 (5)0.1367 (4)0.0860 (3)0.0512 (16)
C3030.2079 (6)0.1878 (5)0.1157 (3)0.0597 (19)
C3250.5670 (5)0.5861 (5)0.2183 (3)0.0602 (19)
C3110.0853 (7)0.1794 (6)0.0349 (4)0.082 (3)
H3110.1442080.2228530.0383130.099*
C3641.1534 (6)1.5444 (5)0.6977 (3)0.063 (2)
H3641.1103161.4977900.6791940.076*
C3580.6813 (6)1.4240 (5)0.6751 (3)0.0588 (19)
H3580.6625761.4528680.6986730.071*
C3560.8028 (6)1.3967 (5)0.6357 (3)0.065 (2)
H3560.8686531.4059850.6312040.078*
C3090.0761 (6)0.1105 (4)0.0005 (3)0.0543 (17)
C3320.9382 (6)0.6911 (6)0.3341 (3)0.065 (2)
H3321.0012490.6888520.3355500.078*
C3720.9157 (7)1.7825 (6)0.8422 (3)0.078 (3)
H3720.9644551.8302500.8566760.094*
C3550.7270 (7)1.3377 (6)0.6074 (3)0.073 (2)
H3550.7427621.3073140.5834930.088*
C3020.1306 (7)0.2574 (5)0.1092 (3)0.070 (2)
H3020.0820230.2722940.0852280.083*
C3340.7851 (6)0.6534 (6)0.2929 (3)0.074 (3)
C3440.6293 (7)0.9444 (5)0.5592 (3)0.062 (2)
C3671.1832 (7)1.6622 (6)0.7480 (4)0.082 (3)
H3671.1608701.6982410.7649100.099*
C3390.7935 (6)0.8580 (6)0.5128 (3)0.065 (2)
C3420.7177 (6)0.8718 (5)0.5390 (3)0.062 (2)
C3010.1233 (8)0.3043 (6)0.1365 (4)0.079 (3)
H3010.0710580.3529050.1299780.095*
C3430.6226 (7)0.8496 (5)0.5905 (3)0.063 (2)
C3310.4696 (7)0.6661 (6)0.2424 (4)0.076 (3)
H3310.5251650.7028360.2609290.092*
C3710.9407 (6)1.7312 (6)0.8115 (3)0.076 (3)
H3711.0066191.7418480.8066670.092*
C3400.8471 (8)0.9102 (7)0.4913 (3)0.079 (3)
H3400.8393600.9580390.4935890.095*
C3510.6342 (9)1.0572 (6)0.5292 (3)0.077 (3)
H3510.6720751.0439300.5079220.093*
C3220.7507 (6)0.4337 (6)0.1712 (3)0.076 (3)
H3220.8000420.4643190.1944400.091*
C3661.2841 (7)1.6772 (7)0.7488 (4)0.089 (3)
H3661.3294651.7239510.7662340.107*
C3230.7606 (6)0.3736 (6)0.1432 (3)0.075 (3)
H3230.8186100.3639600.1472340.090*
C3450.5813 (7)0.8018 (6)0.6217 (3)0.070 (2)
C3380.8056 (10)0.7888 (8)0.5091 (4)0.095 (3)
H3380.7672540.7518730.5236660.114*
C7A0.3101 (5)0.4810 (5)0.0440 (3)0.072 (3)0.7297
C12A0.3702 (8)0.4408 (4)0.0316 (3)0.080 (4)0.7297
C11A0.4671 (7)0.4706 (7)0.0494 (4)0.091 (5)0.7297
H11A0.5082140.4431360.0409330.110*0.7297
C10A0.5039 (5)0.5405 (7)0.0797 (3)0.105 (6)0.7297
H10A0.5701520.5608450.0918710.126*0.7297
C9A0.4438 (7)0.5807 (5)0.0921 (3)0.088 (5)0.7297
H9A0.4689300.6284730.1127500.105*0.7297
C8A0.3469 (7)0.5509 (4)0.0742 (3)0.075 (4)0.7297
C3050.2611 (10)0.2174 (8)0.1794 (5)0.097 (4)
H3050.3055900.2016530.2049630.117*
C3040.2757 (8)0.1703 (6)0.1519 (4)0.088 (4)
H3040.3324920.1248120.1571580.106*
C3500.6113 (8)1.1208 (7)0.5307 (3)0.077 (3)
H3500.6335271.1503140.5097830.092*
C3410.9138 (7)0.8921 (8)0.4658 (3)0.086 (3)
H3410.9507220.9277200.4501860.103*
C3370.8724 (10)0.7734 (9)0.4847 (5)0.104 (4)
H3370.8811300.7260440.4828070.125*
C3460.5898 (12)0.7320 (9)0.6211 (5)0.104 (4)
H3460.6205940.7115400.5988910.125*
C4A0.2035 (4)0.4475 (5)0.0246 (3)0.063 (3)0.7297
C5A0.1761 (5)0.4664 (4)0.0126 (3)0.066 (3)0.7297
C6A0.0781 (6)0.4417 (5)0.0281 (3)0.077 (3)0.7297
H6A0.0593880.4546200.0535160.092*0.7297
C1A0.0077 (4)0.3980 (6)0.0064 (3)0.094 (5)0.7297
H1A0.0592260.3810690.0170260.113*0.7297
C2A0.0351 (6)0.3791 (5)0.0308 (3)0.091 (5)0.7297
H2A0.0130240.3492010.0455680.109*0.7297
C3A0.1330 (7)0.4038 (5)0.0463 (3)0.079 (4)0.7297
C3470.5556 (11)0.6922 (8)0.6511 (5)0.095 (4)
H3470.5649240.6451500.6498200.114*
C3530.5505 (16)1.0360 (10)0.5886 (7)0.143 (8)
H3530.5305031.0084440.6104540.172*
C14A0.2521 (10)0.5117 (7)0.0351 (4)0.064 (3)0.7297
H14F0.2935450.5599800.0145050.077*0.7297
H14G0.2936680.4823400.0447190.077*0.7297
C4380.467 (2)0.760 (2)0.6721 (11)0.086 (7)0.4
H4380.4115100.7615970.6855820.103*0.4
C4350.7846 (17)0.7283 (15)0.3137 (8)0.087 (6)0.35
H4350.7459430.7520030.3021260.104*0.35
C3540.5273 (16)1.0975 (10)0.5872 (6)0.139 (8)
H3540.4854901.1097120.6067780.167*
C16A0.1594 (14)0.3861 (9)0.0899 (6)0.104 (6)0.7297
H16F0.1551230.4252610.1140360.155*0.7297
H16G0.2258530.3865690.0914420.155*0.7297
H16H0.1139160.3352660.0917370.155*0.7297
C4360.8472 (18)0.7619 (17)0.3525 (8)0.081 (5)0.35
H4360.8432520.8065110.3705800.097*0.35
C4390.499 (2)0.806 (2)0.6432 (11)0.091 (7)0.4
H4390.4676550.8393090.6376130.109*0.4
O1A0.2186 (13)0.5291 (12)0.0687 (7)0.165 (8)0.7297
H1AA0.1830740.4884540.0863990.248*0.7297
C15A0.3323 (13)0.3653 (9)0.0019 (6)0.085 (4)0.7297
H15D0.2792760.3276640.0085600.127*0.7297
H15E0.3850260.3460610.0068810.127*0.7297
H15F0.3081770.3731940.0290000.127*0.7297
C13A0.2840 (11)0.5964 (7)0.0873 (4)0.072 (3)0.7297
H13D0.2543290.6042390.0613790.107*0.7297
H13E0.3238200.6463780.1060530.107*0.7297
H13F0.2327280.5680920.1028360.107*0.7297
I3100.3668 (3)1.2054 (3)0.60171 (11)0.0704 (7)0.6339
I5051.1080 (6)0.7517 (6)0.4408 (2)0.172 (4)0.2688
Zn531.0280 (10)0.8280 (8)0.4102 (4)0.104 (5)0.2688
I5061.1077 (4)0.9457 (5)0.38101 (19)0.141 (3)0.2688
I4051.0455 (4)0.6697 (4)0.44912 (14)0.1352 (18)0.3429
I4061.1357 (4)0.8947 (5)0.4076 (2)0.157 (3)0.3429
Zn431.0094 (11)0.7745 (6)0.4238 (5)0.067 (3)0.3429
I4030.8316 (8)0.1922 (7)0.1120 (4)0.087 (3)0.245
Zn420.7150 (11)0.2378 (10)0.0730 (7)0.075 (6)0.245
I4040.7252 (11)0.2683 (9)0.0025 (5)0.096 (4)0.245
I3080.5351 (2)0.75908 (15)0.80262 (11)0.0663 (8)0.62 (2)
Zn340.4660 (4)0.6589 (3)0.7318 (2)0.0504 (10)0.62 (2)
I3070.5020 (4)0.5326 (4)0.7069 (2)0.1095 (15)0.62 (2)
C13B1.060 (2)0.850 (2)0.2154 (11)0.145 (12)0.5974
H13A1.0496810.7995340.1973310.218*0.5974
H13B1.1168750.8662810.2370210.218*0.5974
H13C1.0710860.8877520.1973000.218*0.5974
C4B0.8730 (10)0.8011 (9)0.1662 (3)0.080 (4)0.5974
C5B0.8565 (11)0.7267 (8)0.1435 (5)0.116 (7)0.5974
C6B0.8556 (14)0.7109 (9)0.0988 (5)0.112 (7)0.5974
H6B0.8442980.6599890.0832620.134*0.5974
C1B0.8711 (15)0.7695 (12)0.0770 (3)0.147 (12)0.5974
H1B0.8704880.7586500.0464510.176*0.5974
C2B0.8876 (14)0.8439 (10)0.0997 (5)0.131 (9)0.5974
H2B0.8982770.8839580.0847940.157*0.5974
C3B0.8886 (12)0.8597 (7)0.1444 (5)0.103 (6)0.5974
C7B0.8814 (12)0.8237 (9)0.2134 (3)0.097 (5)0.5974
C12B0.7984 (10)0.8184 (9)0.2334 (5)0.109 (7)0.5974
C11B0.8046 (13)0.8359 (11)0.2782 (5)0.138 (9)0.5974
H11B0.7477850.8322770.2918720.165*0.5974
C10B0.8938 (16)0.8586 (11)0.3030 (3)0.124 (8)0.5974
H10B0.8980610.8705110.3337000.149*0.5974
C9B0.9769 (13)0.8638 (10)0.2831 (5)0.126 (8)0.5974
H9B1.0379150.8793680.3000330.151*0.5974
C8B0.9707 (10)0.8464 (10)0.2382 (5)0.110 (7)0.5974
C16B0.9046 (16)0.9429 (12)0.1685 (8)0.104 (7)0.5974
H16C0.8980340.9445530.1991610.156*0.2013
H16D0.8559230.9592110.1560070.156*0.2013
H16E0.9698760.9775690.1655410.156*0.2013
H16A0.8436670.9393260.1812030.125*0.2987
H16B0.9551490.9558770.1931330.125*0.2987
C14B0.851 (3)0.6648 (13)0.1681 (9)0.128 (9)0.5974
H14C0.9142620.6789320.1853800.193*0.2987
H14B0.8364580.6153510.1475010.193*0.2987
H14A0.8005030.6602260.1872170.193*0.2987
H14E0.9164910.6621510.1730640.154*0.2013
H14D0.8280880.6760820.1964280.154*0.2013
C15B0.7007 (16)0.792 (2)0.2055 (10)0.154 (14)0.5974
H15A0.7073490.8220450.1833440.231*0.5974
H15B0.6519030.8001820.2237690.231*0.5974
H15C0.6800910.7373870.1915810.231*0.5974
O2B0.929 (3)1.005 (3)0.1520 (16)0.156 (17)0.2987
H2BA0.9229070.9919260.1249060.235*0.2987
Zn360.7994 (3)1.8482 (2)0.89809 (11)0.0584 (13)0.803 (4)
I3120.65251 (12)1.78460 (10)0.93233 (5)0.0584 (5)0.803 (4)
I3110.82844 (14)1.96319 (9)0.86307 (6)0.0626 (3)0.803 (4)
C8220.683 (2)0.9135 (15)0.0723 (12)0.067 (7)0.2893
H82A0.7046370.9385670.0482030.080*0.2893
H82B0.7407870.9238000.0927080.080*0.2893
C8230.630 (3)0.8266 (15)0.0549 (8)0.072 (7)0.2893
H82C0.6751050.8051300.0398430.087*0.2893
H82D0.5741090.8169540.0335820.087*0.2893
C8240.594 (2)0.7856 (16)0.0913 (9)0.074 (7)0.2893
H82E0.5572800.7303040.0785110.089*0.2893
H82F0.6511300.7898920.1104890.089*0.2893
C8190.529 (3)0.8190 (18)0.1182 (12)0.091 (10)0.2893
H81A0.5184220.7970360.1440340.110*0.2893
H81B0.4655090.8032710.1008650.110*0.2893
C8200.573 (3)0.9069 (17)0.1326 (8)0.085 (8)0.2893
H82G0.6274230.9220100.1560620.102*0.2893
H82H0.5232710.9255230.1445170.102*0.2893
C8210.612 (2)0.9460 (18)0.0956 (9)0.073 (7)0.2893
H82I0.6459911.0020530.1075360.088*0.2893
H82J0.5566320.9384950.0745210.088*0.2893
I5030.837 (2)0.2270 (18)0.0790 (11)0.080*0.0249
Zn520.694 (4)0.243 (4)0.0439 (16)0.080*0.0249
I5040.710 (2)0.2884 (19)0.0267 (11)0.080*0.0249
O1B0.784 (4)0.5934 (17)0.1415 (10)0.14 (2)0.2013
H1BA0.8070700.5587120.1412190.215*0.2013
C8090.807 (3)1.155 (3)0.4536 (15)0.168 (16)0.351
H80A0.7996081.1360220.4803940.202*0.351
H80B0.8004491.2060940.4595060.202*0.351
C8100.906 (2)1.163 (2)0.4391 (14)0.134 (12)0.351
H81C0.9128301.1827350.4124910.161*0.351
H81D0.9578061.2004030.4618370.161*0.351
C8110.919 (2)1.087 (2)0.4305 (12)0.136 (12)0.351
H81E0.9169841.0685460.4576460.163*0.351
H81F0.9837501.0935620.4208090.163*0.351
C8120.841 (2)1.026 (2)0.3964 (12)0.124 (11)0.351
H81G0.8532771.0378610.3677020.149*0.351
H81H0.8447490.9752450.3955950.149*0.351
C8070.740 (2)1.023 (2)0.4047 (17)0.150 (14)0.351
H80C0.6946410.9921780.3782500.180*0.351
H80D0.7200370.9945760.4278910.180*0.351
C8080.729 (2)1.099 (2)0.4177 (14)0.139 (13)0.351
H80E0.6642091.0912220.4274380.167*0.351
H80F0.7323791.1220680.3921680.167*0.351
C8250.513 (2)0.8183 (16)0.0963 (13)0.118 (10)0.434
H82K0.4414510.7966650.0884400.141*0.434
H82L0.5272770.8044340.1235010.141*0.434
C8260.550 (2)0.9057 (16)0.1035 (16)0.142 (11)0.434
H82M0.5179740.9188620.0799410.171*0.434
H82N0.5303900.9269620.1310120.171*0.434
C8270.660 (3)0.9443 (18)0.1049 (16)0.151 (13)0.434
H82O0.6737670.9967080.1002850.181*0.434
H82P0.6895160.9501510.1344240.181*0.434
C8280.710 (3)0.9050 (18)0.0730 (16)0.136 (13)0.434
H82Q0.7805730.9257860.0835250.164*0.434
H82R0.7028470.9181110.0448530.164*0.434
C8290.672 (2)0.8176 (18)0.0662 (11)0.112 (9)0.434
H82S0.6966040.8037500.0914010.135*0.434
H82T0.6957650.7953680.0402550.135*0.434
C8300.561 (2)0.7837 (18)0.0604 (11)0.128 (9)0.434
H83A0.5391200.7276740.0584650.153*0.434
H83B0.5370580.7907170.0326010.153*0.434
I4120.6505 (5)1.7782 (6)0.9337 (3)0.103 (4)0.197 (4)
I4110.8474 (9)1.9593 (7)0.8673 (4)0.109 (4)0.197 (4)
Zn460.8027 (11)1.8498 (7)0.8956 (4)0.046 (4)0.197 (4)
Zn410.1626 (13)0.3624 (11)0.2086 (6)0.079 (5)0.321 (4)
I4010.0305 (5)0.4946 (5)0.1770 (3)0.118 (3)0.321 (4)
I4020.1633 (7)0.2828 (7)0.2819 (3)0.113 (3)0.321 (4)
I5020.199 (3)0.710 (2)0.3135 (15)0.080*0.0189 (12)
I5010.045 (3)0.499 (2)0.2219 (13)0.080*0.0189 (12)
Zn510.170 (6)0.611 (5)0.237 (3)0.080*0.0189 (12)
C8400.306 (3)0.454 (3)0.4019 (14)0.102 (13)0.2
H84A0.3758860.4725250.3972710.122*0.2
H84B0.2840270.4971590.4050810.122*0.2
C8410.246 (3)0.389 (3)0.3628 (12)0.083 (11)0.2
H84C0.2559370.4079700.3359160.099*0.2
H84D0.2670340.3447070.3600220.099*0.2
C8420.138 (3)0.364 (4)0.3698 (15)0.101 (13)0.2
H84E0.1177430.4088800.3739980.121*0.2
H84F0.0971260.3248800.3443260.121*0.2
C8370.125 (4)0.330 (4)0.4103 (17)0.130 (19)0.2
H83C0.0561190.3122540.4150380.156*0.2
H83D0.1461650.2858010.4059700.156*0.2
C8380.187 (4)0.392 (4)0.4501 (14)0.128 (17)0.2
H83E0.1636380.4352320.4553750.153*0.2
H83F0.1797230.3698100.4758450.153*0.2
C8390.295 (3)0.423 (4)0.4432 (14)0.109 (14)0.2
H83G0.3331040.4642920.4683410.131*0.2
H83H0.3204890.3807250.4405870.131*0.2
C8160.870 (4)0.777 (2)0.7022 (15)0.148 (14)0.3289
H81I0.8165350.7367800.6812710.177*0.3289
H81J0.9060800.7518370.7161400.177*0.3289
C8170.825 (4)0.818 (3)0.7364 (13)0.145 (14)0.3289
H81K0.7732690.7776590.7463920.174*0.3289
H81L0.8762030.8463100.7613160.174*0.3289
C8180.783 (3)0.873 (3)0.7237 (14)0.136 (13)0.3289
H81M0.7874420.9123740.7497600.163*0.3289
H81N0.7138550.8440840.7125110.163*0.3289
C8130.836 (3)0.912 (3)0.6893 (16)0.167 (16)0.3289
H81O0.8372360.9652930.6944830.200*0.3289
H81P0.8002470.8838390.6603030.200*0.3289
C8140.941 (3)0.914 (3)0.691 (2)0.190 (19)0.3289
H81Q0.9767940.9447150.6712920.228*0.3289
H81R0.9748230.9378270.7207060.228*0.3289
C8150.938 (4)0.831 (3)0.677 (2)0.193 (18)0.3289
H81S0.9168920.8112300.6460560.231*0.3289
H81T1.0049110.8315870.6829830.231*0.3289
Zn450.5372 (11)1.2445 (9)0.5593 (5)0.054 (3)0.3203
I4100.3730 (5)1.2179 (6)0.5894 (2)0.0714 (16)0.3203
I4090.5714 (9)1.2873 (6)0.4895 (3)0.082 (2)0.3203
I5090.515 (3)1.290 (2)0.5057 (14)0.080*0.028
I5100.377 (2)1.1895 (19)0.6217 (11)0.080*0.028
Zn550.506 (7)1.247 (5)0.578 (3)0.080*0.028
Zn650.526 (5)1.249 (5)0.528 (2)0.080*0.0178
I6090.553 (3)1.288 (2)0.4573 (14)0.080*0.0178
I6100.377 (3)1.241 (3)0.5681 (17)0.080*0.0178
C8320.172 (4)0.488 (2)0.4403 (16)0.110 (15)0.2
H83I0.1307790.4872000.4147180.132*0.2
H83J0.1803590.5347060.4626960.132*0.2
C8330.271 (4)0.490 (2)0.4276 (15)0.109 (15)0.2
H83K0.3128040.4915710.4532970.130*0.2
H83L0.3039900.5367640.4168950.130*0.2
C8340.258 (5)0.418 (3)0.3922 (18)0.125 (18)0.2
H83M0.2173430.4164960.3664260.149*0.2
H83N0.3223750.4197840.3836650.149*0.2
C8350.210 (6)0.346 (2)0.410 (2)0.136 (19)0.2
H83O0.2003750.2990390.3868430.163*0.2
H83P0.2517270.3461430.4346660.163*0.2
C8360.111 (5)0.344 (3)0.423 (2)0.135 (19)0.2
H83Q0.0800230.2975200.4347990.162*0.2
H83R0.0675270.3398670.3975450.162*0.2
C8310.122 (5)0.416 (3)0.4576 (17)0.132 (18)0.2
H83S0.0571610.4142920.4651990.159*0.2
H83T0.1613200.4182450.4840910.159*0.2
C8040.718 (3)0.4831 (17)0.4182 (15)0.136 (11)0.3795
H80G0.7520130.4602140.3968550.163*0.3795
H80H0.7445020.4843510.4474560.163*0.3795
C8050.611 (3)0.4344 (16)0.4105 (13)0.135 (12)0.3795
H80I0.6011400.3820020.4139600.161*0.3795
H80J0.5851280.4299760.3803800.161*0.3795
C8060.554 (3)0.4681 (13)0.4413 (11)0.116 (10)0.3795
H80K0.4843430.4341600.4356100.139*0.3795
H80L0.5779310.4712520.4713660.139*0.3795
C8010.565 (3)0.5471 (16)0.4360 (17)0.147 (12)0.3795
H80M0.5327750.5701800.4583840.176*0.3795
H80N0.5319880.5427380.4073550.176*0.3795
C8020.671 (3)0.5992 (13)0.4398 (16)0.147 (13)0.3795
H80O0.6738300.6462630.4303740.176*0.3795
H80P0.6978870.6149290.4706490.176*0.3795
C8030.734 (3)0.5647 (18)0.4142 (14)0.130 (11)0.3795
H80Q0.8028850.5977180.4240590.156*0.3795
H80R0.7207180.5642050.3833130.156*0.3795
C3360.8217 (9)0.7258 (11)0.3686 (5)0.081 (5)0.65
H3360.8017690.7469020.3945370.097*0.65
C3350.7563 (9)0.6876 (12)0.3318 (5)0.087 (6)0.65
H3350.6906590.6839000.3322570.104*0.65
C3490.5440 (19)0.8333 (12)0.6595 (6)0.091 (7)0.6
H3490.5453150.8844540.6650520.109*0.6
C3480.5065 (17)0.7851 (11)0.6868 (7)0.086 (7)0.6
H3480.4766640.8027160.7103830.103*0.6
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
I3040.0728 (9)0.0590 (8)0.0668 (15)0.0214 (6)0.0302 (7)0.0135 (8)
I4080.055 (2)0.202 (6)0.094 (3)0.043 (3)0.0021 (17)0.011 (3)
I4070.0414 (14)0.0471 (18)0.061 (2)0.0209 (11)0.0008 (12)0.0058 (13)
I3030.0512 (9)0.0729 (13)0.0890 (11)0.0304 (9)0.0040 (6)0.0012 (8)
I3010.0431 (7)0.0766 (16)0.1141 (10)0.0052 (8)0.0001 (6)0.0491 (12)
I3090.0886 (19)0.0754 (10)0.0597 (18)0.0153 (12)0.0139 (17)0.0025 (11)
I3020.0808 (14)0.1091 (12)0.0794 (11)0.0594 (11)0.0271 (9)0.0164 (9)
I3060.0449 (12)0.0916 (19)0.0598 (17)0.0006 (11)0.0016 (11)0.0150 (12)
Zn320.041 (2)0.0402 (16)0.0568 (14)0.0084 (12)0.0064 (11)0.0033 (12)
Zn350.046 (2)0.0514 (17)0.053 (3)0.0175 (14)0.0028 (17)0.0141 (16)
Zn440.066 (5)0.152 (10)0.107 (8)0.063 (6)0.022 (4)0.029 (6)
Zn310.037 (2)0.073 (2)0.0709 (19)0.0244 (18)0.0111 (18)0.0205 (15)
I3050.0845 (16)0.115 (2)0.103 (2)0.0652 (16)0.0342 (15)0.0218 (18)
Zn330.044 (3)0.071 (6)0.059 (5)0.020 (5)0.011 (3)0.006 (4)
N3110.048 (4)0.062 (4)0.078 (4)0.019 (3)0.013 (3)0.015 (4)
N3070.033 (3)0.049 (3)0.069 (4)0.006 (2)0.003 (3)0.009 (3)
N3220.043 (3)0.054 (3)0.059 (3)0.022 (3)0.003 (3)0.005 (3)
N3210.040 (3)0.057 (3)0.053 (3)0.018 (3)0.000 (2)0.000 (3)
N3030.039 (3)0.047 (3)0.061 (3)0.014 (2)0.004 (3)0.002 (3)
N3060.049 (3)0.045 (3)0.055 (3)0.012 (3)0.001 (3)0.004 (3)
N3230.049 (4)0.075 (5)0.076 (4)0.027 (3)0.005 (3)0.006 (4)
N3040.041 (3)0.046 (3)0.051 (3)0.009 (2)0.001 (2)0.005 (3)
N3050.038 (3)0.048 (3)0.066 (4)0.011 (3)0.008 (3)0.011 (3)
N3200.043 (3)0.054 (3)0.058 (3)0.021 (3)0.001 (3)0.010 (3)
N3190.048 (4)0.060 (4)0.065 (4)0.021 (3)0.011 (3)0.013 (3)
N3100.039 (3)0.059 (4)0.086 (5)0.014 (3)0.004 (3)0.022 (4)
N3090.033 (3)0.055 (3)0.071 (4)0.016 (3)0.005 (3)0.009 (3)
N3240.040 (3)0.055 (3)0.067 (4)0.018 (3)0.003 (3)0.015 (3)
N3080.039 (3)0.068 (4)0.069 (4)0.018 (3)0.004 (3)0.014 (3)
N3150.057 (4)0.070 (4)0.060 (4)0.032 (3)0.006 (3)0.003 (4)
C3160.045 (4)0.037 (3)0.054 (4)0.012 (3)0.001 (3)0.008 (3)
N3020.042 (3)0.044 (3)0.060 (3)0.011 (2)0.000 (3)0.002 (3)
N3180.064 (4)0.058 (4)0.071 (4)0.024 (3)0.010 (4)0.008 (4)
N3010.050 (4)0.066 (4)0.091 (5)0.019 (3)0.011 (4)0.024 (4)
C3620.044 (4)0.053 (4)0.054 (4)0.022 (3)0.001 (3)0.006 (3)
C3600.039 (4)0.054 (4)0.052 (4)0.019 (3)0.001 (3)0.007 (3)
N3170.050 (4)0.080 (5)0.078 (4)0.033 (4)0.014 (3)0.007 (4)
C3190.046 (4)0.057 (4)0.067 (4)0.014 (3)0.001 (3)0.011 (4)
C3630.043 (4)0.064 (4)0.060 (4)0.023 (3)0.008 (3)0.008 (4)
C3070.037 (3)0.039 (3)0.062 (4)0.011 (3)0.001 (3)0.009 (3)
C3130.042 (4)0.049 (4)0.059 (4)0.007 (3)0.002 (3)0.006 (3)
C3270.037 (4)0.057 (4)0.070 (5)0.016 (3)0.006 (3)0.001 (4)
N3140.057 (4)0.062 (4)0.060 (4)0.026 (3)0.006 (3)0.011 (3)
C3570.043 (4)0.055 (4)0.056 (4)0.017 (3)0.009 (3)0.009 (3)
C3680.037 (4)0.057 (4)0.063 (4)0.019 (3)0.002 (3)0.009 (4)
C3200.041 (4)0.053 (4)0.069 (5)0.013 (3)0.003 (3)0.014 (4)
N3160.070 (5)0.064 (4)0.071 (4)0.032 (4)0.011 (4)0.001 (4)
C3650.058 (5)0.074 (5)0.071 (5)0.036 (4)0.005 (4)0.003 (4)
C3180.041 (4)0.047 (4)0.051 (3)0.013 (3)0.001 (3)0.009 (3)
C3240.033 (3)0.049 (4)0.072 (5)0.007 (3)0.005 (3)0.014 (4)
C3260.035 (4)0.066 (5)0.082 (5)0.011 (3)0.006 (4)0.019 (4)
C3700.043 (4)0.052 (4)0.063 (4)0.019 (3)0.002 (3)0.010 (4)
C3140.048 (4)0.057 (4)0.057 (4)0.000 (3)0.008 (3)0.001 (4)
C3690.046 (4)0.050 (4)0.059 (4)0.015 (3)0.002 (3)0.013 (3)
C3150.050 (4)0.056 (4)0.054 (4)0.004 (3)0.003 (3)0.001 (4)
C3280.044 (4)0.057 (4)0.080 (5)0.015 (3)0.001 (4)0.003 (4)
C3210.036 (3)0.054 (4)0.057 (4)0.009 (3)0.000 (3)0.013 (3)
N3120.037 (4)0.105 (6)0.091 (5)0.026 (4)0.001 (3)0.039 (5)
C3300.051 (5)0.076 (6)0.097 (7)0.027 (4)0.019 (5)0.001 (5)
C3610.048 (4)0.050 (4)0.050 (4)0.019 (3)0.002 (3)0.003 (3)
C3590.045 (4)0.064 (5)0.071 (5)0.020 (4)0.007 (4)0.020 (4)
N3130.072 (6)0.135 (9)0.071 (5)0.054 (6)0.003 (4)0.031 (6)
C3330.049 (4)0.072 (5)0.064 (4)0.022 (4)0.004 (4)0.008 (4)
C3170.043 (4)0.050 (4)0.053 (4)0.011 (3)0.004 (3)0.001 (3)
C3120.044 (4)0.049 (4)0.057 (4)0.010 (3)0.004 (3)0.003 (3)
C3520.067 (6)0.063 (5)0.076 (5)0.032 (4)0.016 (4)0.007 (4)
C3290.042 (4)0.068 (5)0.087 (6)0.019 (4)0.002 (4)0.010 (5)
C3100.054 (5)0.048 (4)0.102 (7)0.002 (4)0.015 (5)0.014 (5)
C3080.039 (3)0.037 (3)0.056 (4)0.013 (3)0.006 (3)0.005 (3)
C3060.041 (4)0.038 (3)0.063 (4)0.008 (3)0.001 (3)0.001 (3)
C3030.039 (4)0.054 (4)0.071 (5)0.008 (3)0.000 (3)0.000 (4)
C3250.031 (3)0.058 (4)0.075 (5)0.011 (3)0.003 (3)0.010 (4)
C3110.050 (5)0.052 (4)0.121 (8)0.000 (4)0.028 (5)0.010 (5)
C3640.043 (4)0.069 (5)0.070 (5)0.026 (4)0.004 (3)0.006 (4)
C3580.040 (4)0.054 (4)0.066 (4)0.015 (3)0.001 (3)0.015 (4)
C3560.047 (4)0.072 (5)0.064 (4)0.026 (4)0.004 (3)0.017 (4)
C3090.042 (4)0.044 (4)0.063 (4)0.011 (3)0.000 (3)0.008 (3)
C3320.041 (4)0.084 (6)0.062 (4)0.025 (4)0.008 (3)0.004 (4)
C3720.054 (5)0.063 (5)0.089 (6)0.014 (4)0.006 (4)0.029 (5)
C3550.060 (5)0.084 (6)0.061 (4)0.031 (5)0.008 (4)0.024 (4)
C3020.055 (5)0.060 (5)0.074 (5)0.002 (4)0.000 (4)0.011 (4)
C3340.037 (4)0.073 (5)0.081 (5)0.012 (4)0.002 (4)0.036 (5)
C3440.058 (5)0.058 (4)0.067 (5)0.028 (4)0.010 (4)0.002 (4)
C3670.041 (4)0.077 (6)0.105 (7)0.019 (4)0.003 (4)0.026 (6)
C3390.043 (4)0.088 (6)0.056 (4)0.031 (4)0.002 (3)0.008 (4)
C3420.052 (4)0.069 (5)0.059 (4)0.030 (4)0.001 (4)0.011 (4)
C3010.067 (6)0.068 (6)0.088 (6)0.005 (5)0.012 (5)0.025 (5)
C3430.057 (5)0.066 (5)0.064 (4)0.030 (4)0.009 (4)0.005 (4)
C3310.052 (5)0.063 (5)0.094 (6)0.015 (4)0.004 (4)0.014 (5)
C3710.039 (4)0.078 (6)0.088 (6)0.019 (4)0.002 (4)0.026 (5)
C3400.069 (6)0.090 (7)0.064 (5)0.033 (5)0.007 (4)0.018 (5)
C3510.092 (7)0.075 (6)0.077 (6)0.047 (6)0.036 (5)0.008 (5)
C3220.045 (4)0.073 (5)0.083 (5)0.021 (4)0.008 (4)0.036 (5)
C3660.046 (5)0.082 (6)0.119 (8)0.024 (4)0.004 (5)0.023 (6)
C3230.041 (4)0.077 (6)0.090 (6)0.025 (4)0.006 (4)0.021 (5)
C3450.059 (5)0.080 (6)0.069 (5)0.033 (5)0.009 (4)0.002 (5)
C3380.099 (9)0.103 (8)0.095 (7)0.062 (7)0.025 (7)0.002 (7)
C7A0.087 (9)0.061 (7)0.078 (8)0.026 (6)0.038 (7)0.036 (6)
C12A0.094 (10)0.080 (9)0.083 (8)0.037 (8)0.038 (8)0.046 (8)
C11A0.077 (9)0.131 (14)0.104 (11)0.051 (10)0.046 (9)0.079 (12)
C10A0.081 (10)0.160 (19)0.091 (11)0.038 (12)0.038 (9)0.070 (13)
C9A0.097 (11)0.089 (10)0.066 (7)0.010 (9)0.016 (7)0.036 (8)
C8A0.085 (9)0.058 (7)0.074 (7)0.008 (6)0.030 (7)0.031 (6)
C3050.080 (7)0.096 (8)0.104 (8)0.012 (6)0.013 (6)0.039 (7)
C3040.071 (6)0.071 (6)0.100 (7)0.007 (5)0.022 (6)0.036 (6)
C3500.083 (7)0.083 (6)0.076 (6)0.046 (5)0.027 (5)0.013 (5)
C3410.051 (5)0.117 (9)0.064 (5)0.022 (5)0.003 (4)0.019 (6)
C3370.074 (7)0.116 (10)0.122 (10)0.053 (7)0.030 (7)0.009 (8)
C3460.139 (12)0.106 (9)0.106 (8)0.086 (9)0.056 (9)0.028 (8)
C4A0.056 (6)0.044 (5)0.085 (8)0.016 (5)0.025 (6)0.006 (6)
C5A0.080 (8)0.038 (5)0.082 (8)0.024 (5)0.036 (7)0.009 (5)
C6A0.060 (8)0.078 (8)0.089 (8)0.029 (6)0.017 (7)0.004 (7)
C1A0.067 (9)0.064 (8)0.120 (12)0.006 (7)0.035 (9)0.018 (9)
C2A0.082 (10)0.044 (6)0.126 (13)0.004 (6)0.059 (10)0.001 (7)
C3A0.099 (11)0.040 (5)0.092 (9)0.015 (6)0.044 (8)0.013 (6)
C3470.109 (9)0.087 (7)0.114 (9)0.058 (7)0.052 (8)0.031 (7)
C3530.204 (19)0.135 (12)0.181 (16)0.128 (14)0.136 (16)0.090 (13)
C14A0.069 (7)0.048 (6)0.068 (7)0.012 (5)0.005 (6)0.014 (5)
C4380.090 (17)0.096 (15)0.093 (15)0.059 (14)0.037 (13)0.018 (12)
C4350.030 (6)0.121 (14)0.078 (9)0.022 (7)0.008 (5)0.036 (8)
C3540.203 (19)0.128 (12)0.159 (14)0.121 (14)0.121 (15)0.064 (12)
C16A0.107 (13)0.063 (8)0.137 (15)0.008 (8)0.036 (11)0.051 (10)
C4360.037 (7)0.095 (12)0.079 (10)0.019 (7)0.008 (5)0.041 (8)
C4390.116 (19)0.088 (15)0.090 (14)0.064 (14)0.042 (13)0.015 (11)
O1A0.115 (13)0.138 (14)0.197 (19)0.012 (11)0.061 (14)0.006 (14)
C15A0.095 (10)0.072 (8)0.111 (11)0.049 (8)0.046 (9)0.035 (8)
C13A0.084 (9)0.054 (6)0.071 (7)0.019 (6)0.017 (6)0.014 (6)
I3100.0484 (7)0.0739 (12)0.0733 (17)0.0198 (7)0.0005 (11)0.0106 (12)
I5050.130 (5)0.256 (10)0.134 (5)0.140 (7)0.033 (4)0.068 (5)
Zn530.051 (4)0.137 (12)0.085 (8)0.031 (7)0.003 (5)0.051 (6)
I5060.070 (2)0.162 (6)0.105 (4)0.017 (3)0.006 (2)0.047 (3)
I4050.179 (4)0.233 (5)0.092 (2)0.175 (4)0.065 (3)0.061 (3)
I4060.059 (3)0.182 (6)0.112 (4)0.042 (3)0.031 (2)0.070 (3)
Zn430.047 (4)0.104 (8)0.044 (2)0.033 (6)0.004 (2)0.004 (5)
I4030.053 (4)0.085 (5)0.110 (6)0.030 (3)0.015 (3)0.011 (3)
Zn420.023 (5)0.073 (8)0.104 (11)0.013 (4)0.011 (5)0.030 (6)
I4040.124 (6)0.081 (4)0.076 (6)0.027 (3)0.058 (4)0.014 (3)
I3080.0569 (10)0.0757 (16)0.0592 (9)0.0313 (6)0.0047 (6)0.0098 (7)
Zn340.0369 (16)0.0561 (17)0.0545 (15)0.0199 (12)0.0073 (10)0.0002 (11)
I3070.0817 (19)0.132 (3)0.154 (3)0.0694 (18)0.0513 (18)0.057 (2)
C13B0.11 (2)0.15 (2)0.16 (2)0.069 (19)0.065 (18)0.02 (2)
C4B0.071 (10)0.105 (12)0.075 (9)0.044 (9)0.008 (8)0.022 (10)
C5B0.061 (10)0.16 (2)0.107 (14)0.027 (12)0.009 (10)0.023 (15)
C6B0.090 (14)0.15 (2)0.089 (12)0.043 (14)0.025 (11)0.004 (13)
C1B0.15 (2)0.15 (2)0.091 (15)0.002 (19)0.035 (15)0.019 (16)
C2B0.118 (18)0.18 (2)0.089 (13)0.032 (17)0.030 (13)0.069 (16)
C3B0.053 (9)0.131 (16)0.113 (14)0.011 (10)0.005 (9)0.043 (13)
C7B0.113 (14)0.120 (14)0.086 (11)0.071 (12)0.021 (10)0.032 (11)
C12B0.16 (2)0.100 (14)0.102 (13)0.073 (14)0.035 (14)0.046 (12)
C11B0.20 (3)0.122 (18)0.115 (17)0.075 (19)0.055 (18)0.049 (16)
C10B0.16 (2)0.14 (2)0.079 (12)0.063 (18)0.015 (14)0.024 (14)
C9B0.18 (2)0.106 (15)0.102 (15)0.071 (17)0.005 (16)0.009 (13)
C8B0.16 (2)0.090 (13)0.076 (11)0.046 (14)0.008 (12)0.014 (10)
C16B0.072 (11)0.130 (17)0.129 (17)0.042 (12)0.022 (11)0.065 (16)
C14B0.19 (3)0.077 (12)0.123 (17)0.059 (15)0.051 (18)0.002 (13)
C15B0.14 (2)0.20 (3)0.20 (3)0.09 (2)0.11 (2)0.13 (3)
O2B0.12 (3)0.16 (4)0.17 (4)0.02 (3)0.04 (3)0.06 (3)
Zn360.0364 (16)0.0550 (19)0.0662 (18)0.0169 (12)0.0013 (12)0.0230 (12)
I3120.0452 (9)0.0602 (7)0.0658 (7)0.0200 (6)0.0017 (5)0.0055 (6)
I3110.0692 (7)0.0587 (5)0.0618 (5)0.0302 (5)0.0099 (5)0.0056 (4)
C8220.056 (15)0.077 (14)0.070 (16)0.032 (12)0.002 (12)0.011 (13)
C8230.063 (17)0.075 (15)0.068 (15)0.015 (13)0.012 (12)0.019 (12)
C8240.066 (17)0.091 (17)0.067 (15)0.029 (14)0.003 (13)0.022 (13)
C8190.08 (2)0.105 (18)0.08 (2)0.040 (16)0.009 (16)0.002 (16)
C8200.08 (2)0.111 (18)0.049 (13)0.034 (16)0.017 (12)0.001 (13)
C8210.061 (17)0.099 (19)0.061 (14)0.041 (15)0.006 (12)0.005 (13)
O1B0.31 (7)0.050 (18)0.052 (17)0.05 (3)0.02 (3)0.003 (16)
C8090.13 (2)0.18 (3)0.15 (3)0.00 (2)0.03 (2)0.01 (3)
C8100.098 (19)0.14 (2)0.12 (2)0.01 (2)0.001 (18)0.03 (2)
C8110.13 (2)0.16 (3)0.10 (2)0.02 (2)0.023 (17)0.05 (2)
C8120.10 (2)0.15 (3)0.11 (2)0.028 (19)0.000 (16)0.03 (2)
C8070.104 (18)0.13 (2)0.17 (3)0.00 (2)0.04 (2)0.01 (2)
C8080.092 (19)0.16 (3)0.14 (3)0.02 (2)0.041 (18)0.02 (2)
C8250.090 (19)0.109 (17)0.16 (3)0.044 (14)0.022 (19)0.03 (2)
C8260.12 (2)0.110 (17)0.17 (3)0.026 (17)0.02 (2)0.02 (2)
C8270.13 (2)0.13 (2)0.18 (3)0.028 (18)0.00 (2)0.03 (2)
C8280.14 (3)0.14 (2)0.14 (3)0.052 (19)0.00 (2)0.06 (2)
C8290.113 (18)0.14 (2)0.11 (2)0.061 (18)0.020 (16)0.064 (18)
C8300.113 (18)0.16 (2)0.13 (2)0.081 (17)0.011 (18)0.03 (2)
I4120.027 (3)0.099 (5)0.139 (7)0.011 (3)0.014 (3)0.049 (4)
I4110.129 (7)0.116 (5)0.095 (4)0.091 (5)0.021 (3)0.024 (3)
Zn460.059 (8)0.045 (7)0.040 (5)0.021 (5)0.003 (4)0.023 (5)
Zn410.040 (4)0.088 (7)0.118 (11)0.018 (4)0.005 (5)0.055 (8)
I4010.0410 (16)0.072 (3)0.237 (9)0.0054 (16)0.007 (3)0.057 (4)
I4020.114 (6)0.165 (8)0.124 (6)0.104 (5)0.057 (4)0.068 (5)
C8400.08 (2)0.16 (4)0.11 (3)0.08 (2)0.027 (19)0.04 (2)
C8410.08 (2)0.12 (3)0.09 (2)0.07 (2)0.020 (18)0.06 (2)
C8420.09 (2)0.14 (4)0.11 (3)0.07 (2)0.03 (2)0.06 (3)
C8370.11 (3)0.17 (4)0.13 (3)0.06 (3)0.04 (2)0.09 (3)
C8380.12 (3)0.19 (4)0.12 (3)0.08 (3)0.04 (2)0.08 (3)
C8390.11 (3)0.16 (4)0.10 (2)0.09 (3)0.02 (2)0.04 (3)
C8160.14 (3)0.19 (3)0.11 (2)0.05 (2)0.00 (2)0.07 (3)
C8170.14 (3)0.18 (3)0.10 (2)0.03 (2)0.01 (2)0.05 (2)
C8180.13 (3)0.14 (3)0.10 (2)0.01 (2)0.02 (2)0.03 (2)
C8130.11 (2)0.17 (3)0.15 (3)0.04 (2)0.04 (2)0.06 (3)
C8140.11 (2)0.18 (3)0.21 (4)0.04 (3)0.00 (3)0.06 (3)
C8150.14 (3)0.20 (4)0.19 (4)0.00 (3)0.03 (3)0.07 (3)
Zn450.045 (4)0.058 (4)0.051 (5)0.021 (3)0.002 (3)0.007 (3)
I4100.0383 (13)0.087 (4)0.069 (3)0.0209 (19)0.0026 (19)0.022 (2)
I4090.104 (5)0.081 (2)0.059 (3)0.037 (3)0.008 (2)0.0108 (18)
C8320.19 (4)0.10 (2)0.06 (2)0.07 (3)0.04 (2)0.02 (2)
C8330.20 (4)0.09 (2)0.07 (2)0.08 (3)0.05 (3)0.04 (2)
C8340.20 (5)0.09 (3)0.10 (3)0.07 (3)0.05 (3)0.03 (2)
C8350.21 (5)0.09 (2)0.10 (3)0.04 (3)0.02 (3)0.02 (2)
C8360.22 (5)0.10 (2)0.09 (3)0.05 (3)0.03 (3)0.04 (2)
C8310.20 (5)0.11 (3)0.08 (3)0.04 (3)0.02 (3)0.03 (2)
C8040.18 (3)0.099 (18)0.12 (2)0.054 (18)0.02 (2)0.008 (19)
C8050.18 (3)0.090 (18)0.14 (2)0.063 (16)0.03 (2)0.01 (2)
C8060.18 (3)0.052 (12)0.11 (2)0.040 (15)0.03 (2)0.000 (14)
C8010.20 (3)0.084 (17)0.18 (3)0.059 (17)0.08 (3)0.04 (2)
C8020.20 (3)0.055 (14)0.17 (3)0.039 (15)0.04 (2)0.003 (19)
C8030.16 (3)0.107 (18)0.11 (2)0.048 (18)0.01 (2)0.010 (19)
C3360.037 (7)0.095 (12)0.079 (10)0.019 (7)0.008 (5)0.041 (8)
C3350.030 (6)0.121 (14)0.078 (9)0.022 (7)0.008 (5)0.036 (8)
C3490.116 (19)0.088 (15)0.090 (14)0.064 (14)0.042 (13)0.015 (11)
C3480.090 (17)0.096 (15)0.093 (15)0.059 (14)0.037 (13)0.018 (12)
Geometric parameters (Å, º) top
I304—Zn322.577 (7)C14A—H14F0.9900
I408—Zn442.534 (15)C14A—H14G0.9900
I407—Zn442.379 (17)C14A—O1A1.309 (19)
I303—Zn322.520 (7)C438—H4380.9500
I301—Zn312.540 (9)C438—C4391.37 (2)
I309—Zn352.523 (7)C435—H4350.9500
I302—Zn312.542 (8)C435—C4361.40 (3)
I306—Zn332.498 (10)C354—H3540.9500
Zn32—N3072.062 (8)C16A—H16F0.9800
Zn32—N3062.055 (8)C16A—H16G0.9800
Zn35—N3192.066 (10)C16A—H16H0.9800
Zn35—N3182.058 (11)C436—H4360.9500
Zn35—I3102.547 (7)C439—H4390.9500
Zn44—N323i2.110 (16)O1A—H1AA0.8400
Zn44—N3172.005 (17)C15A—H15D0.9800
Zn31—N311ii2.054 (10)C15A—H15E0.9800
Zn31—N3012.079 (12)C15A—H15F0.9800
I305—Zn332.515 (12)C13A—H13D0.9800
Zn33—N3122.121 (15)C13A—H13E0.9800
Zn33—N3132.064 (16)C13A—H13F0.9800
N311—C3301.344 (13)I505—Zn532.487 (17)
N311—C3291.327 (13)Zn53—I5062.520 (16)
N311—Zn41iii2.155 (19)I405—Zn432.514 (14)
N311—Zn512.03 (8)I406—Zn432.557 (14)
N307—C3191.333 (11)I403—Zn422.57 (2)
N307—C3231.334 (12)Zn42—I4042.43 (2)
N307—Zn422.015 (19)I308—Zn342.545 (6)
N307—Zn522.39 (6)Zn34—I3072.629 (8)
N322—C3621.343 (10)C13B—H13A0.9800
N322—C3611.320 (10)C13B—H13B0.9800
N321—C3601.335 (10)C13B—H13C0.9800
N321—C3611.348 (10)C13B—C8B1.52 (4)
N303—C3071.321 (10)C4B—C5B1.3900
N303—C3061.331 (10)C4B—C3B1.3900
N306—C3181.333 (10)C4B—C7B1.461 (14)
N306—C3141.340 (11)C5B—C6B1.3900
N306—Zn422.070 (17)C5B—C14B1.53 (3)
N306—Zn522.24 (6)C6B—H6B0.9500
N323—C3651.308 (13)C6B—C1B1.3900
N323—C3661.325 (13)C1B—H1B0.9500
N323—Zn34iv2.068 (9)C1B—C2B1.3900
N304—C3071.340 (9)C2B—H2B0.9500
N304—C3081.319 (10)C2B—C3B1.3900
N305—C3121.355 (10)C3B—C16B1.55 (2)
N305—C3111.306 (12)C7B—C12B1.3900
N305—Zn36v2.069 (7)C7B—C8B1.3900
N320—C3621.324 (10)C12B—C11B1.3900
N320—C3601.323 (10)C12B—C15B1.53 (2)
N319—C3591.324 (11)C11B—H11B0.9500
N319—C3551.333 (12)C11B—C10B1.3900
N319—Zn452.093 (17)C10B—H10B0.9500
N319—Zn552.02 (10)C10B—C9B1.3900
N319—Zn652.87 (8)C9B—H9B0.9500
N310—C3261.359 (12)C9B—C8B1.3900
N310—C3251.327 (11)C16B—H16C0.9800
N309—C3241.339 (11)C16B—H16D0.9800
N309—C3251.329 (11)C16B—H16E0.9800
N324—C3681.331 (10)C16B—H16A0.9900
N324—C3721.341 (12)C16B—H16B0.9900
N324—Zn362.087 (7)C16B—O2B1.34 (4)
N324—Zn462.042 (15)C14B—H14C0.9800
N308—C3241.339 (11)C14B—H14B0.9800
N308—C3261.322 (12)C14B—H14A0.9800
N315—C3421.298 (11)C14B—H14E0.9900
N315—C3431.336 (11)C14B—H14D0.9900
C316—C3151.384 (11)C14B—O1B1.44 (3)
C316—C3171.380 (11)C15B—H15A0.9800
C316—C3081.483 (10)C15B—H15B0.9800
N302—C3081.337 (10)C15B—H15C0.9800
N302—C3061.370 (10)O2B—H2BA0.8400
N318—C3501.296 (12)Zn36—I3122.499 (4)
N318—C3541.361 (15)Zn36—I3112.569 (4)
N318—Zn452.085 (17)C822—H82A0.9900
N318—Zn552.37 (8)C822—H82B0.9900
N318—Zn652.61 (7)C822—C8231.532 (17)
N301—C3011.343 (14)C822—C8211.542 (16)
N301—C3051.362 (15)C823—H82C0.9900
N301—Zn411.98 (2)C823—H82D0.9900
C362—C3701.502 (10)C823—C8241.534 (16)
C360—C3571.491 (10)C824—H82E0.9900
N317—C3471.303 (14)C824—H82F0.9900
N317—C4381.32 (2)C824—C8191.531 (17)
N317—Zn342.094 (10)C819—H81A0.9900
N317—C3481.334 (18)C819—H81B0.9900
C319—H3190.9500C819—C8201.531 (17)
C319—C3201.363 (12)C820—H82G0.9900
C363—C3611.492 (11)C820—H82H0.9900
C363—C3641.379 (12)C820—C8211.541 (16)
C363—C3671.367 (13)C821—H82I0.9900
C307—C3091.498 (11)C821—H82J0.9900
C313—H3130.9500I503—Zn522.50 (3)
C313—C3121.371 (12)Zn52—I5042.55 (3)
C313—C3091.381 (12)O1B—H1BA0.8400
C327—C3281.370 (12)C809—H80A0.9900
C327—C3251.488 (11)C809—H80B0.9900
C327—C3311.400 (13)C809—C8101.526 (17)
N314—C3441.328 (11)C809—C8081.517 (17)
N314—C3421.377 (12)C810—H81C0.9900
C357—C3581.403 (11)C810—H81D0.9900
C357—C3561.382 (11)C810—C8111.510 (17)
C368—H3680.9500C811—H81E0.9900
C368—C3691.370 (11)C811—H81F0.9900
C320—H3200.9500C811—C8121.515 (17)
C320—C3211.392 (11)C812—H81G0.9900
N316—C3441.317 (12)C812—H81H0.9900
N316—C3431.307 (12)C812—C8071.510 (17)
C365—H3650.9500C807—H80C0.9900
C365—C3641.393 (12)C807—H80D0.9900
C318—H3180.9500C807—C8081.509 (17)
C318—C3171.377 (10)C808—H80E0.9900
C324—C3211.499 (11)C808—H80F0.9900
C326—C3341.466 (13)C825—H82K0.9900
C370—C3691.385 (12)C825—H82L0.9900
C370—C3711.364 (12)C825—C8261.524 (17)
C314—H3140.9500C825—C8301.531 (17)
C314—C3151.364 (11)C826—H82M0.9900
C369—H3690.9500C826—H82N0.9900
C315—H3150.9500C826—C8271.521 (17)
C328—H3280.9500C827—H82O0.9900
C328—C3291.393 (12)C827—H82P0.9900
C321—C3221.388 (13)C827—C8281.520 (17)
N312—C3321.287 (12)C828—H82Q0.9900
N312—C4361.44 (2)C828—H82R0.9900
N312—Zn532.152 (16)C828—C8291.525 (16)
N312—Zn432.063 (17)C829—H82S0.9900
N312—C3361.381 (15)C829—H82T0.9900
C330—H3300.9500C829—C8301.526 (17)
C330—C3311.397 (14)C830—H83A0.9900
C361—I501vi2.49 (4)C830—H83B0.9900
C359—H3590.9500I412—Zn462.667 (16)
C359—C3581.370 (12)I411—Zn462.335 (15)
N313—C3411.349 (18)Zn41—I4012.56 (2)
N313—C3371.363 (18)Zn41—I4022.514 (19)
N313—Zn532.288 (17)I502—Zn512.68 (10)
N313—Zn432.109 (18)I501—Zn512.22 (10)
C333—H3330.9500C840—H84A0.9900
C333—C3321.388 (13)C840—H84B0.9900
C333—C3341.341 (13)C840—C8411.543 (18)
C317—H3170.9500C840—C8391.535 (18)
C312—H3120.9500C841—H84C0.9900
C352—C3441.506 (13)C841—H84D0.9900
C352—C3511.342 (14)C841—C8421.541 (17)
C352—C3531.377 (15)C842—H84E0.9900
C329—H3290.9500C842—H84F0.9900
C310—H3100.9500C842—C8371.540 (18)
C310—C3111.384 (14)C837—H83C0.9900
C310—C3091.383 (11)C837—H83D0.9900
C306—C3031.465 (12)C837—C8381.539 (18)
C303—C3021.382 (12)C838—H83E0.9900
C303—C3041.399 (13)C838—H83F0.9900
C311—H3110.9500C838—C8391.538 (18)
C364—H3640.9500C839—H83G0.9900
C358—H3580.9500C839—H83H0.9900
C356—H3560.9500C816—H81I0.9900
C356—C3551.398 (13)C816—H81J0.9900
C332—H3320.9500C816—C8171.510 (17)
C372—H3720.9500C816—C8151.536 (17)
C372—C3711.398 (13)C817—H81K0.9900
C355—H3550.9500C817—H81L0.9900
C302—H3020.9500C817—C8181.505 (17)
C302—C3011.350 (13)C818—H81M0.9900
C334—C4351.45 (2)C818—H81N0.9900
C334—C3351.436 (15)C818—C8131.535 (17)
C367—H3670.9500C813—H81O0.9900
C367—C3661.417 (14)C813—H81P0.9900
C339—C3421.491 (11)C813—C8141.542 (17)
C339—C3401.360 (15)C814—H81Q0.9900
C339—C3381.378 (16)C814—H81R0.9900
C301—H3010.9500C814—C8151.537 (18)
C343—C3451.486 (14)C815—H81S0.9900
C331—H3310.9500C815—H81T0.9900
C371—H3710.9500Zn45—I4102.569 (14)
C340—H3400.9500Zn45—I4092.526 (14)
C340—C3411.398 (14)I509—Zn552.60 (9)
C351—H3510.9500I510—Zn552.47 (9)
C351—C3501.367 (15)Zn65—I6092.52 (2)
C322—H3220.9500Zn65—I6102.57 (2)
C322—C3231.362 (13)C832—H83I0.9900
C366—H3660.9500C832—H83J0.9900
C323—H3230.9500C832—C8331.533 (18)
C345—C3461.380 (16)C832—C8311.533 (18)
C345—C4391.44 (2)C833—H83K0.9900
C345—C3491.453 (17)C833—H83L0.9900
C338—H3380.9500C833—C8341.538 (18)
C338—C3371.359 (16)C834—H83M0.9900
C7A—C12A1.3900C834—H83N0.9900
C7A—C8A1.3900C834—C8351.537 (18)
C7A—C4A1.526 (10)C835—H83O0.9900
C12A—C11A1.3900C835—H83P0.9900
C12A—C15A1.513 (19)C835—C8361.534 (18)
C11A—H11A0.9500C836—H83Q0.9900
C11A—C10A1.3900C836—H83R0.9900
C10A—H10A0.9500C836—C8311.536 (18)
C10A—C9A1.3900C831—H83S0.9900
C9A—H9A0.9500C831—H83T0.9900
C9A—C8A1.3900C804—H80G0.9900
C8A—C13A1.502 (16)C804—H80H0.9900
C305—H3050.9500C804—C8051.506 (17)
C305—C3041.346 (14)C804—C8031.523 (17)
C304—H3040.9500C805—H80I0.9900
C350—H3500.9500C805—H80J0.9900
C341—H3410.9500C805—C8061.509 (17)
C337—H3370.9500C806—H80K0.9900
C346—H3460.9500C806—H80L0.9900
C346—C3471.342 (16)C806—C8011.503 (17)
C4A—C5A1.3900C801—H80M0.9900
C4A—C3A1.3900C801—H80N0.9900
C5A—C6A1.3900C801—C8021.512 (17)
C5A—C14A1.467 (13)C802—H80O0.9900
C6A—H6A0.9500C802—H80P0.9900
C6A—C1A1.3900C802—C8031.504 (17)
C1A—H1A0.9500C803—H80Q0.9900
C1A—C2A1.3900C803—H80R0.9900
C2A—H2A0.9500C336—H3360.9500
C2A—C3A1.3900C336—C3351.381 (19)
C3A—C16A1.561 (16)C335—H3350.9500
C347—H3470.9500C349—H3490.9500
C353—H3530.9500C349—C3481.38 (2)
C353—C3541.345 (19)C348—H3480.9500
I303—Zn32—I304121.3 (2)N313—Zn53—I50593.4 (6)
N307—Zn32—I304107.3 (3)N313—Zn53—I506123.0 (7)
N307—Zn32—I303107.4 (3)I505—Zn53—I506127.6 (7)
N306—Zn32—I304108.0 (3)N312—Zn43—N31399.6 (8)
N306—Zn32—I303108.9 (3)N312—Zn43—I405111.7 (6)
N306—Zn32—N307102.4 (3)N312—Zn43—I406100.4 (6)
I309—Zn35—I310126.6 (4)N313—Zn43—I405115.4 (7)
N319—Zn35—I309103.8 (4)N313—Zn43—I406100.2 (6)
N319—Zn35—I310108.0 (4)I405—Zn43—I406125.6 (7)
N318—Zn35—I309105.9 (4)N307—Zn42—N306103.5 (7)
N318—Zn35—N319104.5 (5)N307—Zn42—I403112.8 (10)
N318—Zn35—I310106.1 (4)N307—Zn42—I404103.6 (9)
I407—Zn44—I408117.4 (7)N306—Zn42—I403103.8 (8)
N323i—Zn44—I408100.5 (7)N306—Zn42—I404103.9 (9)
N323i—Zn44—I407115.3 (7)I404—Zn42—I403126.7 (7)
N317—Zn44—I408102.8 (7)N323i—Zn34—N317104.5 (4)
N317—Zn44—I407113.0 (8)N323i—Zn34—I308107.5 (4)
N317—Zn44—N323i106.2 (7)N323i—Zn34—I307107.2 (3)
I301—Zn31—I302124.0 (3)N317—Zn34—I308107.0 (3)
N311ii—Zn31—I301108.5 (4)N317—Zn34—I307102.3 (3)
N311ii—Zn31—I302107.8 (4)I308—Zn34—I307126.4 (3)
N311ii—Zn31—N301102.8 (4)H13A—C13B—H13B109.5
N301—Zn31—I301104.2 (4)H13A—C13B—H13C109.5
N301—Zn31—I302107.6 (5)H13B—C13B—H13C109.5
I306—Zn33—I305124.3 (5)C8B—C13B—H13A109.5
N312—Zn33—I306104.9 (6)C8B—C13B—H13B109.5
N312—Zn33—I305109.4 (5)C8B—C13B—H13C109.5
N313—Zn33—I306110.9 (6)C5B—C4B—C3B120.0
N313—Zn33—I305105.3 (6)C5B—C4B—C7B123.5 (11)
N313—Zn33—N31299.2 (6)C3B—C4B—C7B116.4 (11)
C330—N311—Zn31iii117.2 (7)C4B—C5B—C6B120.0
C330—N311—Zn41iii125.5 (8)C4B—C5B—C14B119.6 (13)
C330—N311—Zn51118 (3)C6B—C5B—C14B120.0 (13)
C329—N311—Zn31iii123.6 (7)C5B—C6B—H6B120.0
C329—N311—C330119.2 (8)C1B—C6B—C5B120.0
C329—N311—Zn41iii115.2 (8)C1B—C6B—H6B120.0
C329—N311—Zn51115 (3)C6B—C1B—H1B120.0
C319—N307—Zn32120.7 (6)C6B—C1B—C2B120.0
C319—N307—C323116.8 (7)C2B—C1B—H1B120.0
C319—N307—Zn42123.7 (7)C1B—C2B—H2B120.0
C319—N307—Zn52105.4 (11)C1B—C2B—C3B120.0
C323—N307—Zn32122.5 (6)C3B—C2B—H2B120.0
C323—N307—Zn42119.5 (8)C4B—C3B—C16B121.5 (12)
C323—N307—Zn52134.9 (13)C2B—C3B—C4B120.0
C361—N322—C362115.3 (7)C2B—C3B—C16B118.5 (12)
C360—N321—C361113.5 (6)C12B—C7B—C4B119.4 (11)
C307—N303—C306115.6 (6)C12B—C7B—C8B120.0
C318—N306—Zn32120.4 (6)C8B—C7B—C4B120.5 (11)
C318—N306—C314118.4 (6)C7B—C12B—C15B119.2 (15)
C318—N306—Zn42124.6 (8)C11B—C12B—C7B120.0
C318—N306—Zn5298.9 (14)C11B—C12B—C15B120.8 (15)
C314—N306—Zn32121.2 (5)C12B—C11B—H11B120.0
C314—N306—Zn42117.0 (8)C12B—C11B—C10B120.0
C314—N306—Zn52142.2 (15)C10B—C11B—H11B120.0
C365—N323—Zn44iv119.3 (8)C11B—C10B—H10B120.0
C365—N323—C366118.9 (8)C11B—C10B—C9B120.0
C365—N323—Zn34iv125.5 (6)C9B—C10B—H10B120.0
C366—N323—Zn44iv121.6 (8)C10B—C9B—H9B120.0
C366—N323—Zn34iv115.5 (7)C8B—C9B—C10B120.0
C308—N304—C307114.6 (6)C8B—C9B—H9B120.0
C312—N305—Zn36v124.5 (6)C7B—C8B—C13B118.8 (14)
C311—N305—C312117.1 (7)C9B—C8B—C13B121.2 (14)
C311—N305—Zn36v118.2 (5)C9B—C8B—C7B120.0
C360—N320—C362114.1 (7)C3B—C16B—H16C109.5
C359—N319—Zn35120.6 (6)C3B—C16B—H16D109.5
C359—N319—C355118.0 (7)C3B—C16B—H16E109.5
C359—N319—Zn45127.0 (7)C3B—C16B—H16A105.5
C359—N319—Zn55107 (2)C3B—C16B—H16B105.5
C359—N319—Zn65129.0 (13)H16C—C16B—H16D109.5
C355—N319—Zn35121.2 (6)H16C—C16B—H16E109.5
C355—N319—Zn45113.9 (7)H16D—C16B—H16E109.5
C355—N319—Zn55135 (2)H16A—C16B—H16B106.1
C355—N319—Zn65106.4 (11)O2B—C16B—C3B127 (3)
C325—N310—C326113.8 (7)O2B—C16B—H16A105.5
C325—N309—C324113.7 (7)O2B—C16B—H16B105.5
C368—N324—C372119.0 (7)C5B—C14B—H14C109.5
C368—N324—Zn36124.8 (5)C5B—C14B—H14B109.5
C368—N324—Zn46126.1 (7)C5B—C14B—H14A109.5
C372—N324—Zn36116.0 (6)C5B—C14B—H14E110.5
C372—N324—Zn46114.5 (7)C5B—C14B—H14D110.5
C326—N308—C324114.4 (7)H14C—C14B—H14B109.5
C342—N315—C343114.2 (7)H14C—C14B—H14A109.5
C315—C316—C308121.3 (7)H14B—C14B—H14A109.5
C317—C316—C315118.5 (7)H14E—C14B—H14D108.7
C317—C316—C308120.1 (6)O1B—C14B—C5B106 (3)
C308—N302—C306112.9 (6)O1B—C14B—H14E110.5
C350—N318—Zn35128.6 (7)O1B—C14B—H14D110.5
C350—N318—C354116.2 (9)C12B—C15B—H15A109.5
C350—N318—Zn45119.4 (8)C12B—C15B—H15B109.5
C350—N318—Zn55138 (2)C12B—C15B—H15C109.5
C350—N318—Zn65101.7 (13)H15A—C15B—H15B109.5
C354—N318—Zn35115.2 (7)H15A—C15B—H15C109.5
C354—N318—Zn45124.4 (7)H15B—C15B—H15C109.5
C354—N318—Zn55106 (2)C16B—O2B—H2BA109.5
C354—N318—Zn65140.0 (12)N305vii—Zn36—N32497.7 (3)
C301—N301—Zn31126.9 (7)N305vii—Zn36—I312105.9 (2)
C301—N301—C305115.7 (8)N305vii—Zn36—I311109.3 (2)
C301—N301—Zn41118.1 (8)N324—Zn36—I312109.2 (2)
C305—N301—Zn31117.4 (8)N324—Zn36—I311104.8 (3)
C305—N301—Zn41126.2 (9)I312—Zn36—I311126.31 (15)
N322—C362—C370115.8 (7)H82A—C822—H82B108.3
N320—C362—N322125.1 (7)C823—C822—H82A109.9
N320—C362—C370119.1 (7)C823—C822—H82B109.9
N321—C360—C357116.1 (7)C823—C822—C821109 (2)
N320—C360—N321126.8 (7)C821—C822—H82A109.9
N320—C360—C357117.1 (7)C821—C822—H82B109.9
C347—N317—Zn44118.0 (9)C822—C823—H82C109.3
C347—N317—C438113.6 (15)C822—C823—H82D109.3
C347—N317—Zn34123.6 (8)C822—C823—C824111.6 (18)
C347—N317—C348118.8 (11)H82C—C823—H82D108.0
C438—N317—Zn44123.5 (13)C824—C823—H82C109.3
C348—N317—Zn34116.5 (9)C824—C823—H82D109.3
N307—C319—H319117.8C823—C824—H82E109.0
N307—C319—C320124.5 (8)C823—C824—H82F109.0
C320—C319—H319117.8H82E—C824—H82F107.8
C364—C363—C361123.3 (8)C819—C824—C823112.8 (19)
C367—C363—C361117.5 (7)C819—C824—H82E109.0
C367—C363—C364119.2 (8)C819—C824—H82F109.0
N303—C307—N304125.2 (7)C824—C819—H81A109.0
N303—C307—C309118.2 (6)C824—C819—H81B109.0
N304—C307—C309116.6 (7)C824—C819—C820112.9 (19)
C312—C313—H313120.3H81A—C819—H81B107.8
C312—C313—C309119.4 (7)C820—C819—H81A109.0
C309—C313—H313120.3C820—C819—H81B109.0
C328—C327—C325122.3 (8)C819—C820—H82G109.0
C328—C327—C331118.4 (8)C819—C820—H82H109.0
C331—C327—C325119.2 (8)C819—C820—C821113.0 (18)
C344—N314—C342112.4 (8)H82G—C820—H82H107.8
C358—C357—C360119.7 (7)C821—C820—H82G109.0
C356—C357—C360122.6 (7)C821—C820—H82H109.0
C356—C357—C358117.7 (7)C822—C821—H82I109.2
N324—C368—H368118.4C822—C821—H82J109.2
N324—C368—C369123.2 (7)C820—C821—C822111.9 (18)
C369—C368—H368118.4C820—C821—H82I109.2
C319—C320—H320121.0C820—C821—H82J109.2
C319—C320—C321117.9 (8)H82I—C821—H82J107.9
C321—C320—H320121.0N307—Zn52—I50388.0 (18)
C343—N316—C344114.7 (8)N307—Zn52—I504121 (3)
N323—C365—H365118.1N306—Zn52—N30787.6 (17)
N323—C365—C364123.8 (8)N306—Zn52—I50395.5 (17)
C364—C365—H365118.1N306—Zn52—I504134 (3)
N306—C318—H318119.2I503—Zn52—I504119 (2)
N306—C318—C317121.5 (7)C14B—O1B—H1BA109.5
C317—C318—H318119.2H80A—C809—H80B108.4
N309—C324—N308126.0 (7)C810—C809—H80A110.0
N309—C324—C321117.4 (7)C810—C809—H80B110.0
N308—C324—C321116.6 (7)C808—C809—H80A110.0
N310—C326—C334117.6 (8)C808—C809—H80B110.0
N308—C326—N310125.3 (8)C808—C809—C810108 (2)
N308—C326—C334117.0 (8)C809—C810—H81C109.3
C369—C370—C362120.9 (7)C809—C810—H81D109.3
C371—C370—C362118.9 (7)H81C—C810—H81D108.0
C371—C370—C369120.2 (7)C811—C810—C809112 (2)
N306—C314—H314118.3C811—C810—H81C109.3
N306—C314—C315123.3 (7)C811—C810—H81D109.3
C315—C314—H314118.3C810—C811—H81E109.2
C368—C369—C370117.7 (7)C810—C811—H81F109.2
C368—C369—H369121.1C810—C811—C812112 (2)
C370—C369—H369121.1H81E—C811—H81F107.9
C316—C315—H315120.8C812—C811—H81E109.2
C314—C315—C316118.4 (8)C812—C811—H81F109.2
C314—C315—H315120.8C811—C812—H81G109.1
C327—C328—H328120.1C811—C812—H81H109.1
C327—C328—C329119.7 (9)H81G—C812—H81H107.9
C329—C328—H328120.1C807—C812—C811112 (2)
C320—C321—C324122.3 (7)C807—C812—H81G109.1
C322—C321—C320118.3 (8)C807—C812—H81H109.1
C322—C321—C324119.3 (7)C812—C807—H80C108.4
C332—N312—Zn33122.7 (7)C812—C807—H80D108.4
C332—N312—C436110.6 (12)H80C—C807—H80D107.4
C332—N312—Zn53121.8 (7)C808—C807—C812116 (2)
C332—N312—Zn43119.6 (8)C808—C807—H80C108.4
C332—N312—C336119.2 (9)C808—C807—H80D108.4
N311—C330—H330119.1C809—C808—H80E109.1
N311—C330—C331121.7 (9)C809—C808—H80F109.1
C331—C330—H330119.1C807—C808—C809112 (2)
N322—C361—N321124.9 (7)C807—C808—H80E109.1
N322—C361—C363116.5 (7)C807—C808—H80F109.1
N322—C361—I501vi80.7 (10)H80E—C808—H80F107.8
N321—C361—C363118.6 (7)H82K—C825—H82L108.0
N321—C361—I501vi83.2 (11)C826—C825—H82K109.5
C363—C361—I501vi107.9 (11)C826—C825—H82L109.5
N319—C359—H359118.3C826—C825—C830111 (2)
N319—C359—C358123.4 (8)C830—C825—H82K109.5
C358—C359—H359118.3C830—C825—H82L109.5
C341—N313—Zn33118.2 (10)C825—C826—H82M108.6
C341—N313—C337119.0 (9)C825—C826—H82N108.6
C341—N313—Zn53102.0 (9)H82M—C826—H82N107.6
C341—N313—Zn43131.6 (10)C827—C826—C825115 (2)
C337—N313—Zn33122.6 (9)C827—C826—H82M108.6
C337—N313—Zn53138.2 (9)C827—C826—H82N108.6
C337—N313—Zn43109.1 (9)C826—C827—H82O107.9
C332—C333—H333119.8C826—C827—H82P107.9
C334—C333—H333119.8H82O—C827—H82P107.2
C334—C333—C332120.3 (8)C828—C827—C826118 (2)
C316—C317—H317120.1C828—C827—H82O107.9
C318—C317—C316119.8 (7)C828—C827—H82P107.9
C318—C317—H317120.1C827—C828—H82Q108.7
N305—C312—C313122.5 (8)C827—C828—H82R108.7
N305—C312—H312118.7C827—C828—C829114 (2)
C313—C312—H312118.7H82Q—C828—H82R107.6
C351—C352—C344123.2 (8)C829—C828—H82Q108.7
C351—C352—C353117.6 (9)C829—C828—H82R108.7
C353—C352—C344119.2 (10)C828—C829—H82S109.4
N311—C329—C328122.1 (9)C828—C829—H82T109.4
N311—C329—H329118.9C828—C829—C830111.3 (19)
C328—C329—H329118.9H82S—C829—H82T108.0
C311—C310—H310121.0C830—C829—H82S109.4
C309—C310—H310121.0C830—C829—H82T109.4
C309—C310—C311117.9 (9)C825—C830—H83A108.5
N304—C308—C316117.1 (6)C825—C830—H83B108.5
N304—C308—N302126.9 (6)C829—C830—C825115 (2)
N302—C308—C316116.0 (6)C829—C830—H83A108.5
N303—C306—N302124.8 (7)C829—C830—H83B108.5
N303—C306—C303118.8 (6)H83A—C830—H83B107.5
N302—C306—C303116.4 (7)N305vii—Zn46—I412101.1 (5)
C302—C303—C306121.8 (8)N305vii—Zn46—I411104.8 (7)
C302—C303—C304115.8 (8)N324—Zn46—N305vii98.5 (6)
C304—C303—C306122.4 (7)N324—Zn46—I412105.9 (6)
N310—C325—N309126.5 (7)N324—Zn46—I411107.1 (6)
N310—C325—C327115.9 (7)I411—Zn46—I412133.9 (7)
N309—C325—C327117.6 (7)N311ii—Zn41—I401109.2 (8)
N305—C311—C310124.6 (8)N311ii—Zn41—I402101.4 (7)
N305—C311—H311117.7N301—Zn41—N311ii102.9 (8)
C310—C311—H311117.7N301—Zn41—I401116.1 (8)
C363—C364—C365117.8 (8)N301—Zn41—I402102.0 (9)
C363—C364—H364121.1I402—Zn41—I401122.7 (8)
C365—C364—H364121.1N311—Zn51—I502108 (4)
C357—C358—H358120.3N311—Zn51—I501123 (4)
C359—C358—C357119.3 (7)I501—Zn51—I502121 (4)
C359—C358—H358120.3H84A—C840—H84B108.2
C357—C356—H356120.7C841—C840—H84A109.7
C357—C356—C355118.7 (8)C841—C840—H84B109.7
C355—C356—H356120.7C839—C840—H84A109.7
C313—C309—C307122.1 (7)C839—C840—H84B109.7
C313—C309—C310118.4 (8)C839—C840—C841110 (3)
C310—C309—C307119.5 (8)C840—C841—H84C110.0
N312—C332—C333123.5 (8)C840—C841—H84D110.0
N312—C332—H332118.3H84C—C841—H84D108.4
C333—C332—H332118.3C842—C841—C840108 (2)
N324—C372—H372119.5C842—C841—H84C110.0
N324—C372—C371121.0 (8)C842—C841—H84D110.0
C371—C372—H372119.5C841—C842—H84E110.1
N319—C355—C356123.0 (8)C841—C842—H84F110.1
N319—C355—H355118.5H84E—C842—H84F108.4
C356—C355—H355118.5C837—C842—C841108 (2)
C303—C302—H302119.7C837—C842—H84E110.1
C301—C302—C303120.6 (9)C837—C842—H84F110.1
C301—C302—H302119.7C842—C837—H83C109.7
C333—C334—C326123.8 (8)C842—C837—H83D109.7
C333—C334—C435112.7 (12)H83C—C837—H83D108.2
C333—C334—C335115.2 (10)C838—C837—C842110 (2)
C435—C334—C326115.4 (12)C838—C837—H83C109.7
C335—C334—C326119.6 (9)C838—C837—H83D109.7
N314—C344—C352116.5 (8)C837—C838—H83E109.5
N316—C344—N314126.5 (8)C837—C838—H83F109.5
N316—C344—C352116.9 (7)H83E—C838—H83F108.1
C363—C367—H367120.6C839—C838—C837111 (3)
C363—C367—C366118.9 (9)C839—C838—H83E109.5
C366—C367—H367120.6C839—C838—H83F109.5
C340—C339—C342121.7 (9)C840—C839—C838110 (2)
C340—C339—C338119.9 (9)C840—C839—H83G109.7
C338—C339—C342118.4 (10)C840—C839—H83H109.7
N315—C342—N314125.8 (7)C838—C839—H83G109.7
N315—C342—C339118.4 (8)C838—C839—H83H109.7
N314—C342—C339115.7 (8)H83G—C839—H83H108.2
N301—C301—C302123.9 (9)H81I—C816—H81J107.7
N301—C301—H301118.0C817—C816—H81I108.8
C302—C301—H301118.0C817—C816—H81J108.8
N315—C343—C345116.4 (8)C817—C816—C815114 (2)
N316—C343—N315126.2 (9)C815—C816—H81I108.8
N316—C343—C345117.4 (8)C815—C816—H81J108.8
C327—C331—H331120.6C816—C817—H81K108.0
C330—C331—C327118.8 (9)C816—C817—H81L108.0
C330—C331—H331120.6H81K—C817—H81L107.2
C370—C371—C372118.7 (8)C818—C817—C816117 (2)
C370—C371—H371120.7C818—C817—H81K108.0
C372—C371—H371120.7C818—C817—H81L108.0
C339—C340—H340120.7C817—C818—H81M109.0
C339—C340—C341118.7 (11)C817—C818—H81N109.0
C341—C340—H340120.7C817—C818—C813113.0 (19)
C352—C351—H351119.8H81M—C818—H81N107.8
C352—C351—C350120.3 (8)C813—C818—H81M109.0
C350—C351—H351119.8C813—C818—H81N109.0
C321—C322—H322120.6C818—C813—H81O109.6
C323—C322—C321118.8 (8)C818—C813—H81P109.6
C323—C322—H322120.6C818—C813—C814110 (2)
N323—C366—C367121.3 (10)H81O—C813—H81P108.2
N323—C366—H366119.3C814—C813—H81O109.6
C367—C366—H366119.3C814—C813—H81P109.6
N307—C323—C322123.6 (8)C813—C814—H81Q109.8
N307—C323—H323118.2C813—C814—H81R109.8
C322—C323—H323118.2H81Q—C814—H81R108.2
C346—C345—C343123.4 (9)C815—C814—C813110 (2)
C346—C345—C439109.9 (15)C815—C814—H81Q109.8
C346—C345—C349115.7 (11)C815—C814—H81R109.8
C439—C345—C343122.5 (13)C816—C815—C814112 (2)
C349—C345—C343120.1 (11)C816—C815—H81S109.3
C339—C338—H338120.0C816—C815—H81T109.3
C337—C338—C339120.1 (13)C814—C815—H81S109.3
C337—C338—H338120.0C814—C815—H81T109.3
C12A—C7A—C8A120.0H81S—C815—H81T107.9
C12A—C7A—C4A119.7 (7)N319—Zn45—I410101.4 (6)
C8A—C7A—C4A120.3 (7)N319—Zn45—I409112.4 (7)
C7A—C12A—C11A120.0N318—Zn45—N319102.6 (7)
C7A—C12A—C15A121.0 (9)N318—Zn45—I410102.2 (6)
C11A—C12A—C15A119.0 (9)N318—Zn45—I409111.9 (7)
C12A—C11A—H11A120.0I409—Zn45—I410123.7 (7)
C10A—C11A—C12A120.0N319—Zn55—N31895 (3)
C10A—C11A—H11A120.0N319—Zn55—I509101 (4)
C11A—C10A—H10A120.0N319—Zn55—I510116 (4)
C11A—C10A—C9A120.0N318—Zn55—I50999 (3)
C9A—C10A—H10A120.0N318—Zn55—I51099 (3)
C10A—C9A—H9A120.0I510—Zn55—I509137 (4)
C8A—C9A—C10A120.0N318—Zn65—N31972.9 (15)
C8A—C9A—H9A120.0I609—Zn65—N319130 (3)
C7A—C8A—C13A120.9 (9)I609—Zn65—N318132 (3)
C9A—C8A—C7A120.0I609—Zn65—I610125 (3)
C9A—C8A—C13A119.0 (9)I610—Zn65—N31984 (2)
N301—C305—H305118.4I610—Zn65—N31894.7 (19)
C304—C305—N301123.1 (10)H83I—C832—H83J108.2
C304—C305—H305118.4C833—C832—H83I109.7
C303—C304—H304119.7C833—C832—H83J109.7
C305—C304—C303120.6 (9)C833—C832—C831110 (3)
C305—C304—H304119.7C831—C832—H83I109.7
N318—C350—C351123.5 (10)C831—C832—H83J109.7
N318—C350—H350118.3C832—C833—H83K109.7
C351—C350—H350118.3C832—C833—H83L109.7
N313—C341—C340121.3 (12)C832—C833—C834110 (2)
N313—C341—H341119.3H83K—C833—H83L108.2
C340—C341—H341119.3C834—C833—H83K109.7
N313—C337—H337119.5C834—C833—H83L109.7
C338—C337—N313121.0 (13)C833—C834—H83M109.8
C338—C337—H337119.5C833—C834—H83N109.8
C345—C346—H346119.2H83M—C834—H83N108.3
C347—C346—C345121.6 (10)C835—C834—C833109 (2)
C347—C346—H346119.2C835—C834—H83M109.8
C5A—C4A—C7A119.9 (6)C835—C834—H83N109.8
C5A—C4A—C3A120.0C834—C835—H83O109.8
C3A—C4A—C7A119.8 (6)C834—C835—H83P109.8
C4A—C5A—C14A118.8 (7)H83O—C835—H83P108.2
C6A—C5A—C4A120.0C836—C835—C834109 (3)
C6A—C5A—C14A121.2 (7)C836—C835—H83O109.8
C5A—C6A—H6A120.0C836—C835—H83P109.8
C1A—C6A—C5A120.0C835—C836—H83Q109.4
C1A—C6A—H6A120.0C835—C836—H83R109.4
C6A—C1A—H1A120.0C835—C836—C831111 (3)
C6A—C1A—C2A120.0H83Q—C836—H83R108.0
C2A—C1A—H1A120.0C831—C836—H83Q109.4
C1A—C2A—H2A120.0C831—C836—H83R109.4
C3A—C2A—C1A120.0C832—C831—C836110 (2)
C3A—C2A—H2A120.0C832—C831—H83S109.7
C4A—C3A—C16A122.0 (8)C832—C831—H83T109.7
C2A—C3A—C4A120.0C836—C831—H83S109.7
C2A—C3A—C16A117.8 (8)C836—C831—H83T109.7
N317—C347—C346122.9 (10)H83S—C831—H83T108.2
N317—C347—H347118.5H80G—C804—H80H108.1
C346—C347—H347118.5C805—C804—H80G109.6
C352—C353—H353120.4C805—C804—H80H109.6
C354—C353—C352119.1 (12)C805—C804—C803110 (2)
C354—C353—H353120.4C803—C804—H80G109.6
C5A—C14A—H14F108.8C803—C804—H80H109.6
C5A—C14A—H14G108.8C804—C805—H80I109.3
H14F—C14A—H14G107.6C804—C805—H80J109.3
O1A—C14A—C5A114.0 (13)C804—C805—C806112 (2)
O1A—C14A—H14F108.8H80I—C805—H80J107.9
O1A—C14A—H14G108.8C806—C805—H80I109.3
N317—C438—H438118.5C806—C805—H80J109.3
N317—C438—C439123 (2)C805—C806—H80K109.5
C439—C438—H438118.5C805—C806—H80L109.5
C334—C435—H435123.5H80K—C806—H80L108.1
C436—C435—C334113 (2)C801—C806—C805111 (2)
C436—C435—H435123.5C801—C806—H80K109.5
N318—C354—H354118.5C801—C806—H80L109.5
C353—C354—N318123.1 (11)C806—C801—H80M109.3
C353—C354—H354118.5C806—C801—H80N109.3
C3A—C16A—H16F109.5C806—C801—C802112 (2)
C3A—C16A—H16G109.5H80M—C801—H80N107.9
C3A—C16A—H16H109.5C802—C801—H80M109.3
H16F—C16A—H16G109.5C802—C801—H80N109.3
H16F—C16A—H16H109.5C801—C802—H80O108.4
H16G—C16A—H16H109.5C801—C802—H80P108.4
N312—C436—H436118.3H80O—C802—H80P107.5
C435—C436—N312123 (2)C803—C802—C801115 (2)
C435—C436—H436118.3C803—C802—H80O108.4
C345—C439—H439120.9C803—C802—H80P108.4
C438—C439—C345118 (2)C804—C803—H80Q108.9
C438—C439—H439120.9C804—C803—H80R108.9
C14A—O1A—H1AA109.5C802—C803—C804113 (2)
C12A—C15A—H15D109.5C802—C803—H80Q108.9
C12A—C15A—H15E109.5C802—C803—H80R108.9
C12A—C15A—H15F109.5H80Q—C803—H80R107.7
H15D—C15A—H15E109.5N312—C336—H336121.0
H15D—C15A—H15F109.5C335—C336—N312117.9 (11)
H15E—C15A—H15F109.5C335—C336—H336121.0
C8A—C13A—H13D109.5C334—C335—H335119.3
C8A—C13A—H13E109.5C336—C335—C334121.5 (11)
C8A—C13A—H13F109.5C336—C335—H335119.3
H13D—C13A—H13E109.5C345—C349—H349121.7
H13D—C13A—H13F109.5C348—C349—C345116.6 (15)
H13E—C13A—H13F109.5C348—C349—H349121.7
N312—Zn53—N31391.7 (6)N317—C348—C349123.4 (15)
N312—Zn53—I50596.7 (7)N317—C348—H348118.3
N312—Zn53—I506116.1 (6)C349—C348—H348118.3
Zn32—N307—C319—C320179.3 (7)C343—C345—C439—C438179 (2)
Zn32—N307—C323—C322179.5 (9)C343—C345—C349—C348179.7 (17)
Zn32—N306—C318—C317179.9 (6)C331—C327—C328—C3290.2 (14)
Zn32—N306—C314—C315177.6 (8)C331—C327—C325—N3109.9 (13)
Zn35—N319—C359—C358176.1 (8)C331—C327—C325—N309171.9 (9)
Zn35—N319—C355—C356175.8 (8)C371—C370—C369—C3681.7 (13)
Zn35—N318—C350—C351177.4 (10)C340—C339—C342—N315162.3 (9)
Zn35—N318—C354—C353175 (2)C340—C339—C342—N31413.7 (13)
Zn44iv—N323—C365—C364178.3 (9)C340—C339—C338—C3371.3 (19)
Zn44iv—N323—C366—C367178.1 (10)C351—C352—C344—N3144.7 (15)
Zn44—N317—C347—C346178.4 (13)C351—C352—C344—N316178.9 (10)
Zn44—N317—C438—C439178 (3)C351—C352—C353—C3544 (3)
Zn31iii—N311—C330—C331178.6 (9)C366—N323—C365—C3642.3 (15)
Zn31iii—N311—C329—C328179.2 (7)C323—N307—C319—C3201.1 (13)
Zn31—N301—C301—C302175.8 (9)C345—C346—C347—N3172 (2)
Zn31—N301—C305—C304179.5 (12)C345—C349—C348—N3175 (3)
Zn33—N312—C332—C333175.9 (8)C338—C339—C342—N31520.7 (13)
Zn33—N313—C341—C340175.8 (9)C338—C339—C342—N314163.3 (9)
Zn33—N313—C337—C338174.3 (12)C338—C339—C340—C3410.1 (15)
N311—C330—C331—C3271.1 (16)C7A—C12A—C11A—C10A0.0
N307—C319—C320—C3210.7 (14)C7A—C4A—C5A—C6A174.2 (8)
N322—C362—C370—C369175.7 (8)C7A—C4A—C5A—C14A6.7 (10)
N322—C362—C370—C3714.3 (12)C7A—C4A—C3A—C2A174.2 (8)
N321—C360—C357—C358175.8 (8)C7A—C4A—C3A—C16A1.2 (12)
N321—C360—C357—C3566.2 (12)C12A—C7A—C8A—C9A0.0
N303—C307—C309—C313167.8 (7)C12A—C7A—C8A—C13A178.4 (8)
N303—C307—C309—C31012.0 (11)C12A—C7A—C4A—C5A91.5 (6)
N303—C306—C303—C30214.5 (12)C12A—C7A—C4A—C3A94.3 (6)
N303—C306—C303—C304166.9 (10)C12A—C11A—C10A—C9A0.0
N306—C318—C317—C3162.3 (12)C11A—C10A—C9A—C8A0.0
N306—C314—C315—C3162.6 (15)C10A—C9A—C8A—C7A0.0
N323—C365—C364—C3630.5 (15)C10A—C9A—C8A—C13A178.4 (8)
N304—C307—C309—C31311.0 (11)C8A—C7A—C12A—C11A0.0
N304—C307—C309—C310169.2 (8)C8A—C7A—C12A—C15A178.9 (9)
N320—C362—C370—C3694.4 (12)C8A—C7A—C4A—C5A89.2 (7)
N320—C362—C370—C371175.5 (9)C8A—C7A—C4A—C3A85.0 (7)
N320—C360—C357—C3583.2 (12)C305—N301—C301—C3022.2 (17)
N320—C360—C357—C356174.8 (8)C304—C303—C302—C3010.3 (16)
N319—C359—C358—C3571.1 (15)C350—N318—C354—C3535 (3)
N310—C326—C334—C333166.7 (10)C341—N313—C337—C3380 (2)
N310—C326—C334—C43520.4 (18)C337—N313—C341—C3401.3 (16)
N310—C326—C334—C33527.3 (18)C346—C345—C439—C43824 (4)
N309—C324—C321—C3201.4 (12)C346—C345—C349—C34810 (3)
N309—C324—C321—C322180.0 (9)C4A—C7A—C12A—C11A179.3 (7)
N324—C368—C369—C3701.4 (13)C4A—C7A—C12A—C15A1.7 (9)
N324—C372—C371—C3704.8 (17)C4A—C7A—C8A—C9A179.3 (7)
N308—C324—C321—C320176.3 (8)C4A—C7A—C8A—C13A2.3 (9)
N308—C324—C321—C3222.2 (12)C4A—C5A—C6A—C1A0.0
N308—C326—C334—C33317.3 (16)C4A—C5A—C14A—O1A177.4 (12)
N308—C326—C334—C435163.6 (15)C5A—C4A—C3A—C2A0.0
N308—C326—C334—C335148.8 (14)C5A—C4A—C3A—C16A175.4 (11)
N315—C343—C345—C34614.5 (16)C5A—C6A—C1A—C2A0.0
N315—C343—C345—C439169 (2)C6A—C5A—C14A—O1A3.4 (17)
N315—C343—C345—C349154.8 (15)C6A—C1A—C2A—C3A0.0
N302—C306—C303—C302165.6 (9)C1A—C2A—C3A—C4A0.0
N302—C306—C303—C30413.0 (13)C1A—C2A—C3A—C16A175.6 (10)
N301—C305—C304—C3035 (2)C3A—C4A—C5A—C6A0.0
C362—N322—C361—N3215.7 (11)C3A—C4A—C5A—C14A179.2 (9)
C362—N322—C361—C363174.6 (7)C347—N317—C438—C43927 (4)
C362—N322—C361—I501vi69.1 (12)C347—N317—C348—C3494 (3)
C362—N320—C360—N3216.1 (12)C353—C352—C344—N314171.6 (15)
C362—N320—C360—C357175.0 (7)C353—C352—C344—N3164.7 (18)
C362—C370—C369—C368178.4 (8)C353—C352—C351—C3501 (2)
C362—C370—C371—C372178.7 (9)C14A—C5A—C6A—C1A179.1 (9)
C360—N321—C361—N3222.9 (11)C438—N317—C347—C34626 (3)
C360—N321—C361—C363177.5 (7)C354—N318—C350—C3513 (2)
C360—N321—C361—I501vi70.7 (11)C436—N312—C332—C33329.7 (19)
C360—N320—C362—N3222.6 (12)C439—C345—C346—C34726 (3)
C360—N320—C362—C370177.2 (7)C15A—C12A—C11A—C10A179.0 (9)
C360—C357—C358—C359177.2 (8)Zn53—N312—C332—C333154.9 (9)
C360—C357—C356—C355177.5 (9)Zn53—N313—C341—C340172.8 (9)
N317—C438—C439—C3452 (5)Zn53—N313—C337—C338167.5 (11)
C319—N307—C323—C3221.3 (15)Zn43—N312—C332—C333168.8 (9)
C319—C320—C321—C324179.1 (8)Zn43—N313—C341—C340173.3 (9)
C319—C320—C321—C3220.5 (13)Zn43—N313—C337—C338173.7 (13)
C363—C367—C366—N3230.4 (19)Zn42—N307—C319—C320177.5 (9)
C307—N303—C306—N3022.0 (11)Zn42—N307—C323—C322177.3 (11)
C307—N303—C306—C303178.0 (7)Zn42—N306—C318—C317179.3 (8)
C307—N304—C308—C316176.4 (6)Zn42—N306—C314—C315176.8 (9)
C307—N304—C308—N3021.9 (10)Zn34iv—N323—C365—C364179.2 (7)
C327—C328—C329—N3110.1 (14)Zn34iv—N323—C366—C367179.1 (10)
C357—C356—C355—N3190.5 (16)Zn34—N317—C347—C346174.9 (12)
C368—N324—C372—C3715.2 (16)Zn34—N317—C348—C349171.9 (19)
C320—C321—C322—C3230.8 (15)C4B—C5B—C6B—C1B0.0
N316—C343—C345—C346166.0 (13)C4B—C5B—C14B—O1B148 (3)
N316—C343—C345—C43912 (2)C4B—C3B—C16B—O2B174 (3)
N316—C343—C345—C34924.7 (18)C4B—C7B—C12B—C11B176.7 (15)
C365—N323—C366—C3672.2 (18)C4B—C7B—C12B—C15B2 (2)
C318—N306—C314—C3153.2 (13)C4B—C7B—C8B—C13B2 (2)
C324—N309—C325—N3103.9 (13)C4B—C7B—C8B—C9B176.6 (15)
C324—N309—C325—C327174.1 (8)C5B—C4B—C3B—C2B0.0
C324—N308—C326—N3101.5 (14)C5B—C4B—C3B—C16B178.4 (16)
C324—N308—C326—C334177.3 (8)C5B—C4B—C7B—C12B89.5 (13)
C324—C321—C322—C323179.4 (9)C5B—C4B—C7B—C8B87.1 (14)
C326—N310—C325—N3095.6 (14)C5B—C6B—C1B—C2B0.0
C326—N310—C325—C327172.4 (8)C6B—C5B—C14B—O1B39 (3)
C326—N308—C324—N3093.6 (13)C6B—C1B—C2B—C3B0.0
C326—N308—C324—C321178.8 (8)C1B—C2B—C3B—C4B0.0
C326—C334—C435—C436173 (2)C1B—C2B—C3B—C16B178.4 (16)
C326—C334—C335—C336178.1 (18)C2B—C3B—C16B—O2B8 (3)
C314—N306—C318—C3170.6 (12)C3B—C4B—C5B—C6B0.0
C369—C370—C371—C3721.2 (15)C3B—C4B—C5B—C14B172.8 (19)
C315—C316—C317—C3182.7 (12)C3B—C4B—C7B—C12B94.4 (13)
C315—C316—C308—N304150.6 (8)C3B—C4B—C7B—C8B88.9 (12)
C315—C316—C308—N30227.9 (10)C7B—C4B—C5B—C6B175.9 (15)
C328—C327—C325—N310166.4 (9)C7B—C4B—C5B—C14B3 (2)
C328—C327—C325—N30911.8 (13)C7B—C4B—C3B—C2B176.2 (14)
C328—C327—C331—C3300.8 (15)C7B—C4B—C3B—C16B5.4 (17)
C321—C322—C323—N3071.2 (17)C7B—C12B—C11B—C10B0.0
N312—C336—C335—C3342 (3)C12B—C7B—C8B—C13B179 (2)
C330—N311—C329—C3280.2 (14)C12B—C7B—C8B—C9B0.0
C361—N322—C362—N3202.8 (12)C12B—C11B—C10B—C9B0.0
C361—N322—C362—C370177.4 (7)C11B—C10B—C9B—C8B0.0
C361—N321—C360—N3203.5 (12)C10B—C9B—C8B—C13B179 (2)
C361—N321—C360—C357177.6 (7)C10B—C9B—C8B—C7B0.0
C361—C363—C364—C365177.8 (8)C8B—C7B—C12B—C11B0.0
C361—C363—C367—C366177.8 (10)C8B—C7B—C12B—C15B179.0 (19)
C359—N319—C355—C3560.6 (15)C14B—C5B—C6B—C1B172.8 (19)
C333—C334—C435—C43637 (3)C15B—C12B—C11B—C10B179 (2)
C333—C334—C335—C33611 (3)Zn36v—N305—C312—C313175.4 (6)
C317—C316—C315—C3140.4 (13)Zn36v—N305—C311—C310174.7 (10)
C317—C316—C308—N30426.3 (10)Zn36—N324—C368—C369176.7 (7)
C317—C316—C308—N302155.2 (7)Zn36—N324—C372—C371179.8 (9)
C312—N305—C311—C3100.7 (17)C822—C823—C824—C81955 (4)
C312—C313—C309—C307179.4 (7)C823—C822—C821—C82058 (4)
C312—C313—C309—C3100.4 (12)C823—C824—C819—C82049 (4)
C352—C351—C350—N3180.7 (19)C824—C819—C820—C82147 (4)
C352—C353—C354—N3186 (4)C819—C820—C821—C82253 (4)
C329—N311—C330—C3310.8 (15)C821—C822—C823—C82459 (4)
C308—N304—C307—N3033.6 (10)Zn52—N307—C319—C320164.6 (16)
C308—N304—C307—C309175.1 (6)Zn52—N307—C323—C322158.7 (19)
C308—C316—C315—C314177.4 (8)Zn52—N306—C318—C317173.8 (16)
C308—C316—C317—C318179.8 (7)Zn52—N306—C314—C315172 (2)
C308—N302—C306—N3033.4 (11)C809—C810—C811—C81258 (4)
C308—N302—C306—C303176.6 (6)C810—C809—C808—C80755 (5)
C306—N303—C307—N3041.8 (10)C810—C811—C812—C80748 (5)
C306—N303—C307—C309176.9 (7)C811—C812—C807—C80844 (5)
C306—N302—C308—N3041.4 (10)C812—C807—C808—C80949 (5)
C306—N302—C308—C316179.7 (7)C808—C809—C810—C81161 (5)
C306—C303—C302—C301178.4 (9)C825—C826—C827—C82840 (6)
C306—C303—C304—C305177.5 (11)C826—C825—C830—C82954 (4)
C303—C302—C301—N3013.4 (17)C826—C827—C828—C82940 (6)
C325—N310—C326—N3082.6 (14)C827—C828—C829—C83045 (5)
C325—N310—C326—C334173.1 (9)C828—C829—C830—C82554 (4)
C325—N309—C324—N3081.1 (13)C830—C825—C826—C82745 (5)
C325—N309—C324—C321178.7 (7)Zn46—N324—C368—C369174.1 (7)
C325—C327—C328—C329176.5 (8)Zn46—N324—C372—C371178.1 (9)
C325—C327—C331—C330177.3 (9)Zn41iii—N311—C330—C331177.3 (10)
C311—N305—C312—C3130.4 (13)Zn41iii—N311—C329—C328177.0 (9)
C311—C310—C309—C307178.5 (10)Zn41—N301—C301—C302179.5 (10)
C311—C310—C309—C3131.4 (15)Zn41—N301—C305—C304175.9 (12)
C364—C363—C361—N322173.5 (8)Zn51—N311—C330—C331147 (3)
C364—C363—C361—N3216.8 (12)Zn51—N311—C329—C328148 (3)
C364—C363—C361—I501vi85.2 (13)C840—C841—C842—C83763 (4)
C364—C363—C367—C3661.4 (16)C841—C840—C839—C83859 (5)
C358—C357—C356—C3550.6 (14)C841—C842—C837—C83861 (5)
C356—C357—C358—C3590.9 (13)C842—C837—C838—C83958 (5)
C309—C313—C312—N3050.5 (12)C837—C838—C839—C84056 (5)
C309—C310—C311—N3051.6 (19)C839—C840—C841—C84263 (4)
C332—N312—C436—C43522 (3)C816—C817—C818—C81331 (6)
C332—N312—C336—C33513 (3)C817—C816—C815—C8144 (7)
C332—C333—C334—C326179.7 (10)C817—C818—C813—C81425 (5)
C332—C333—C334—C43533.2 (19)C818—C813—C814—C81566 (5)
C332—C333—C334—C33513.1 (18)C813—C814—C815—C81650 (6)
C372—N324—C368—C3692.1 (14)C815—C816—C817—C81847 (6)
C355—N319—C359—C3580.9 (14)Zn45—N319—C359—C358168.2 (9)
C302—C303—C304—C3053.8 (18)Zn45—N319—C355—C356169.5 (9)
C334—C333—C332—N3122.4 (17)Zn45—N318—C350—C351176.9 (11)
C334—C435—C436—N31210 (4)Zn45—N318—C354—C353174 (2)
C344—N314—C342—N3150.9 (12)Zn55—N319—C359—C358178 (3)
C344—N314—C342—C339174.7 (8)Zn55—N319—C355—C356177 (4)
C344—N316—C343—N3152.9 (14)Zn55—N318—C350—C351177 (3)
C344—N316—C343—C345177.7 (8)Zn55—N318—C354—C353174 (3)
C344—C352—C351—C350177.6 (11)Zn65—N319—C359—C358148.5 (19)
C344—C352—C353—C354179.8 (19)Zn65—N319—C355—C356154.9 (18)
C367—C363—C361—N3225.7 (12)Zn65—N318—C350—C351170 (2)
C367—C363—C361—N321174.0 (9)Zn65—N318—C354—C353165 (3)
C367—C363—C361—I501vi94.0 (13)C832—C833—C834—C83561 (5)
C367—C363—C364—C3651.4 (14)C833—C832—C831—C83658 (5)
C339—C340—C341—N3131.2 (15)C833—C834—C835—C83659 (5)
C339—C338—C337—N3131 (2)C834—C835—C836—C83158 (5)
C342—N315—C343—N3163.8 (14)C835—C836—C831—C83258 (6)
C342—N315—C343—C345176.7 (8)C831—C832—C833—C83460 (5)
C342—N314—C344—N3162.1 (13)C804—C805—C806—C80160 (4)
C342—N314—C344—C352173.8 (8)C805—C804—C803—C80249 (5)
C342—C339—C340—C341177.1 (9)C805—C806—C801—C80253 (5)
C342—C339—C338—C337178.4 (12)C806—C801—C802—C80347 (5)
C301—N301—C305—C3042 (2)C801—C802—C803—C80445 (5)
C343—N315—C342—N3141.7 (12)C803—C804—C805—C80657 (4)
C343—N315—C342—C339177.2 (8)C336—N312—C332—C33311 (2)
C343—N316—C344—N3140.4 (14)C349—C345—C346—C3477 (2)
C343—N316—C344—C352175.5 (9)C348—N317—C347—C3468 (2)
C343—C345—C346—C347176.8 (13)
Symmetry codes: (i) x1, y1, z; (ii) x, y1, z; (iii) x, y+1, z; (iv) x+1, y+1, z; (v) x1, y2, z1; (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) top
Crystal data top
C36H24I6N12Zn3·0.543(C16H15NO)·0.208(C6H12)F(000) = 6483
Mr = 1728.59Dx = 1.427 Mg m3
Monoclinic, C2/cCu Kα radiation, λ = 1.54184 Å
a = 35.620 (2) ÅCell parameters from 7806 reflections
b = 14.9567 (3) Åθ = 2.9–71.4°
c = 30.9945 (16) ŵ = 19.36 mm1
β = 102.899 (6)°T = 100 K
V = 16096.0 (14) Å3Block, colourless
Z = 80.18 × 0.15 × 0.06 mm
Data collection top
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 HF11166 reflections with I > 2σ(I)
Varimax focusing mirrors monochromatorRint = 0.036
Detector resolution: 10 pixels mm-1θmax = 68.3°, θmin = 2.6°
profile data from ω–scansh = 3442
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 = 1418
Tmin = 0.114, Tmax = 0.385l = 3736
49545 measured reflections
Refinement top
Refinement on F2Primary atom site location: dual
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.128H-atom parameters constrained
wR(F2) = 0.342 w = 1/[σ2(Fo2) + (0.1229P)2 + 651.1928P]
where P = (Fo2 + 2Fc2)/3
S = 1.09(Δ/σ)max = 0.002
14578 reflectionsΔρmax = 1.48 e Å3
940 parametersΔρmin = 1.33 e Å3
389 restraints
Special details top

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

Refinement. All non-hydrogen atoms for framework and guest molecules were resolved from the electron difference map (EDM). 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 (Å2) top
xyzUiso*/UeqOcc. (<1)
I4050.8874 (3)0.2609 (5)0.9380 (2)0.131 (4)0.401 (3)
I4030.6045 (2)0.2679 (6)0.6020 (3)0.166 (6)0.42 (3)
I4060.9764 (4)0.3597 (8)0.8602 (2)0.0861 (9)0.401 (3)
I4040.6361 (3)0.4189 (3)0.4885 (3)0.077 (2)0.42 (3)
I3020.36561 (12)0.6663 (2)0.79503 (13)0.0960 (11)0.677 (3)
I3010.25956 (10)0.72790 (16)0.68882 (14)0.0962 (11)0.677 (3)
Zn420.6213 (3)0.4070 (8)0.5644 (4)0.0767 (7)0.42 (3)
Zn430.9235 (4)0.3739 (15)0.9026 (7)0.0702 (15)0.401 (3)
Zn310.3211 (3)0.6396 (5)0.7178 (3)0.078 (2)0.677 (3)
N3040.4753 (4)0.7309 (9)0.5285 (5)0.072 (4)
N3080.7779 (4)0.5518 (8)0.7297 (5)0.063 (3)
N3030.4236 (4)0.7799 (8)0.5608 (4)0.060 (3)
N3020.4590 (4)0.6513 (9)0.5887 (5)0.071 (4)
N3050.4358 (5)1.0186 (9)0.4498 (5)0.073 (4)
N3070.6638 (4)0.4683 (8)0.6112 (5)0.072 (4)
N3110.8116 (5)1.0044 (9)0.7174 (6)0.083 (5)
N3100.8163 (4)0.6788 (8)0.7508 (5)0.070 (4)
N3090.7620 (4)0.6894 (8)0.6925 (5)0.069 (4)
N3120.8828 (5)0.4469 (8)0.8569 (4)0.072 (4)
N3060.5754 (5)0.4919 (9)0.5617 (5)0.075 (4)
N3010.3551 (5)0.6600 (9)0.6732 (5)0.075 (4)
C3260.8078 (4)0.5933 (9)0.7549 (6)0.060 (4)
C3070.4459 (5)0.7875 (9)0.5325 (5)0.061 (4)
C3080.4800 (4)0.6637 (9)0.5590 (5)0.058 (4)
C3340.8333 (5)0.5413 (10)0.7912 (6)0.068 (4)
C3030.4050 (6)0.6931 (11)0.6166 (6)0.075 (5)
C3090.4431 (6)0.8692 (10)0.5041 (5)0.070 (5)
C3160.5133 (5)0.6024 (11)0.5591 (6)0.072 (5)
C3240.7553 (5)0.6026 (9)0.6987 (6)0.065 (4)
C3060.4305 (5)0.7079 (11)0.5866 (5)0.069 (4)
C3320.8509 (6)0.4080 (10)0.8309 (6)0.076 (5)
H3320.8452960.3476550.8366920.091*
C3250.7910 (6)0.7236 (9)0.7191 (7)0.073 (5)
C3330.8270 (6)0.4507 (10)0.7975 (6)0.079 (5)
H3330.8062900.4199790.7787670.094*
C3210.7236 (5)0.5557 (10)0.6674 (5)0.064 (4)
C3120.4641 (6)0.9640 (11)0.4523 (6)0.072 (5)
H3120.4823850.9770320.4351070.086*
C3010.3465 (6)0.7161 (11)0.6402 (7)0.081 (5)
H3010.3225640.7466790.6357020.097*
C3270.7992 (5)0.8227 (10)0.7181 (7)0.073 (5)
C3170.5295 (5)0.5941 (11)0.5240 (6)0.069 (4)
H3170.5199400.6286890.4981550.082*
C3350.8640 (5)0.5810 (10)0.8179 (6)0.086 (6)
H3350.8687220.6428310.8145240.103*
C3290.7813 (7)0.9698 (12)0.6944 (7)0.084 (6)
H3290.7628681.0085850.6769800.101*
C3130.4701 (5)0.8866 (10)0.4785 (6)0.069 (4)
H3130.4912940.8479080.4789070.083*
C3230.6862 (5)0.4259 (11)0.6451 (7)0.083 (6)
H3230.6814510.3646240.6498310.100*
C3220.7151 (5)0.4669 (11)0.6724 (7)0.075 (5)
H3220.7303480.4339430.6961510.090*
C3020.3707 (6)0.7339 (12)0.6110 (7)0.086 (6)
H3020.3627520.7748060.5872410.104*
C3360.8876 (6)0.5338 (10)0.8489 (7)0.097 (8)
H3360.9093270.5635060.8664140.117*
C3150.5285 (7)0.5548 (16)0.5975 (7)0.106 (8)
H3150.5175270.5579780.6227190.127*
C3180.5596 (6)0.5366 (11)0.5250 (7)0.083 (5)
H3180.5693760.5284180.4991630.100*
C3300.8372 (6)0.9499 (13)0.7407 (9)0.096 (7)
H3300.8609480.9741110.7566590.115*
C3200.6989 (6)0.6007 (11)0.6329 (7)0.092 (7)
H3200.7019300.6626850.6278530.110*
C3140.5602 (6)0.5029 (15)0.5971 (8)0.103 (8)
H3140.5720490.4729300.6236420.123*
C3190.6709 (7)0.5530 (12)0.6073 (7)0.102 (8)
H3190.6543230.5840250.5837320.123*
C3280.7732 (6)0.8797 (11)0.6929 (7)0.078 (5)
H3280.7500130.8575070.6747890.094*
C3310.8313 (6)0.8594 (11)0.7432 (8)0.090 (6)
H3310.8496220.8231040.7623440.108*
C3100.4127 (6)0.9270 (15)0.5027 (7)0.099 (7)
H3100.3932710.9154700.5186240.119*
C3040.4142 (7)0.634 (2)0.6518 (9)0.134 (12)
H3040.4383340.6038100.6579440.161*
C3110.4119 (7)1.0046 (13)0.4762 (7)0.091 (6)
H3110.3930381.0489670.4773820.110*
C3050.3872 (8)0.6187 (17)0.6786 (8)0.114 (8)
H3050.3932740.5756860.7016380.137*
Zn410.3326 (5)0.6453 (16)0.7282 (5)0.087 (7)0.287 (3)
I4020.3863 (3)0.6668 (7)0.7977 (4)0.120 (4)0.287 (3)
I4010.2720 (3)0.7373 (5)0.7129 (2)0.094 (2)0.287 (3)
I3040.6462 (3)0.4120 (6)0.4962 (3)0.145 (4)0.58 (3)
I3030.60244 (17)0.2601 (3)0.59872 (18)0.0978 (18)0.58 (3)
Zn320.6207 (2)0.4042 (6)0.5662 (3)0.0767 (7)0.58 (3)
I3050.8928 (2)0.2563 (3)0.9398 (2)0.089 (2)0.498 (3)
Zn330.9236 (3)0.3814 (12)0.9058 (6)0.0702 (15)0.498 (3)
I3060.9816 (3)0.3562 (6)0.87247 (15)0.0861 (9)0.498 (3)
I5020.3392 (11)0.707 (3)0.7758 (12)0.080*0.0359 (18)
I5010.2399 (11)0.691 (3)0.6564 (13)0.080*0.0359 (18)
Zn510.300 (3)0.637 (7)0.701 (3)0.080*0.0359 (18)
I5050.8657 (4)0.2753 (9)0.9347 (6)0.061 (3)0.101 (3)
I5060.9666 (6)0.3366 (10)0.8842 (5)0.0861 (9)0.101 (3)
Zn530.9016 (9)0.3827 (15)0.8963 (9)0.0702 (15)0.101 (3)
O1B0.2049 (13)0.563 (3)0.6146 (13)0.076 (11)0.271
H1BA0.2024440.6113720.6278060.113*0.271
C4B0.2201 (13)0.530 (2)0.5178 (14)0.076 (8)0.271
C3B0.2351 (12)0.563 (3)0.4832 (14)0.081 (10)0.271
H3B0.2517620.5273790.4705290.097*0.271
C2B0.2255 (13)0.649 (3)0.4670 (13)0.088 (11)0.271
H2B0.2357650.6716730.4433980.106*0.271
C1B0.2011 (13)0.702 (2)0.4855 (15)0.082 (10)0.271
H1B0.1946040.7604640.4745250.098*0.271
C6B0.1862 (12)0.669 (3)0.5201 (15)0.080 (10)0.271
H6B0.1694400.7049620.5327820.096*0.271
C5B0.1957 (13)0.583 (3)0.5363 (13)0.079 (9)0.271
C7B0.2329 (11)0.439 (2)0.5334 (12)0.079 (8)0.271
C8B0.2098 (9)0.365 (3)0.5183 (11)0.078 (9)0.271
C9B0.2210 (10)0.280 (2)0.5345 (12)0.083 (10)0.271
H9B0.2052720.2301440.5242230.099*0.271
C10B0.2554 (10)0.269 (2)0.5658 (10)0.090 (10)0.271
C11B0.2784 (9)0.343 (3)0.5808 (11)0.089 (10)0.271
H11B0.3018780.3349470.6022010.107*0.271
C12B0.2672 (11)0.427 (2)0.5646 (13)0.086 (10)0.271
N1B0.275 (2)0.105 (3)0.5949 (18)0.100 (16)0.271
C16B0.2675 (18)0.180 (3)0.5832 (17)0.098 (12)0.271
C15B0.292 (2)0.508 (5)0.584 (3)0.106 (18)0.271
H16A0.2974510.5443630.5593920.159*0.271
H16B0.3161550.4876650.6026400.159*0.271
H16C0.2779410.5449430.6011650.159*0.271
C14B0.1764 (13)0.559 (5)0.5742 (12)0.080 (11)0.271
H14A0.1553220.6019250.5751190.096*0.271
H14B0.1653410.4983410.5698850.096*0.271
C13B0.1706 (9)0.373 (4)0.4852 (13)0.061 (12)0.271
H13A0.1502810.3825040.5014330.092*0.271
H13B0.1654560.3180180.4677950.092*0.271
H13C0.1712390.4238630.4653800.092*0.271
C4A0.5909 (9)1.026 (2)0.8029 (15)0.104 (10)0.2721
C5A0.5920 (10)0.941 (2)0.7846 (15)0.102 (11)0.2721
C6A0.6267 (12)0.895 (2)0.7913 (16)0.094 (11)0.2721
H6A0.6274140.8372100.7787710.112*0.2721
C1A0.6601 (10)0.933 (3)0.8161 (17)0.095 (12)0.2721
H1A0.6838000.9013450.8206590.114*0.2721
C2A0.6590 (9)1.018 (3)0.8344 (16)0.106 (12)0.2721
H2A0.6819221.0437080.8514150.127*0.2721
C3A0.6244 (11)1.064 (2)0.8278 (15)0.107 (12)0.2721
H3A0.6236591.1219380.8402840.128*0.2721
C15A0.553 (3)1.114 (6)0.717 (2)0.112 (18)0.2721
H16D0.5800201.1356910.7236830.167*0.2721
H16E0.5377561.1516720.6937400.167*0.2721
H16F0.5528641.0521090.7060520.167*0.2721
C13A0.552 (3)1.025 (6)0.875 (2)0.13 (2)0.2721
H13D0.5620200.9667020.8682600.189*0.2721
H13E0.5332291.0156640.8935470.189*0.2721
H13F0.5735241.0611460.8917740.189*0.2721
C7A0.5531 (10)1.076 (3)0.7986 (13)0.111 (11)0.2721
C12A0.5371 (13)1.117 (3)0.7586 (14)0.116 (12)0.2721
C11A0.5007 (12)1.156 (3)0.7519 (13)0.120 (12)0.2721
H11A0.4897491.1840270.7245670.144*0.2721
C10A0.4804 (9)1.153 (2)0.7854 (13)0.126 (12)0.2721
C9A0.4965 (11)1.112 (3)0.8254 (13)0.123 (13)0.2721
H9A0.4825981.1100570.8482760.148*0.2721
C8A0.5328 (12)1.073 (4)0.8321 (13)0.118 (12)0.2721
O1A0.5616 (18)0.806 (3)0.7550 (19)0.131 (17)0.2721
H1AA0.5641930.7684970.7756940.197*0.2721
C14A0.5548 (14)0.888 (4)0.770 (3)0.110 (13)0.2721
H14C0.5425170.8808100.7956870.132*0.2721
H14D0.5367870.9206000.7466800.132*0.2721
C16A0.4406 (11)1.195 (4)0.777 (2)0.131 (15)0.2721
N1A0.4094 (13)1.228 (4)0.772 (2)0.16 (2)0.2721
C8010.2738 (13)0.583 (5)0.583 (3)0.103 (18)0.208
H80A0.2966210.5581280.5739680.123*0.208
H80B0.2817340.6013690.6144200.123*0.208
C8020.2423 (18)0.511 (4)0.578 (3)0.106 (18)0.208
H80C0.2516970.4612680.5983410.128*0.208
H80D0.2368990.4877390.5473280.128*0.208
C8030.2048 (17)0.548 (5)0.588 (3)0.100 (18)0.208
H80E0.1845910.5017520.5812000.120*0.208
H80F0.2091730.5629660.6197360.120*0.208
C8040.1910 (12)0.632 (5)0.560 (3)0.100 (18)0.208
H80G0.1681340.6571430.5693850.120*0.208
H80H0.1833100.6160730.5286650.120*0.208
C8050.2229 (17)0.704 (4)0.567 (3)0.103 (17)0.208
H80I0.2292650.7232870.5981730.123*0.208
H80J0.2136250.7563270.5481780.123*0.208
C8060.2591 (16)0.665 (5)0.554 (3)0.103 (18)0.208
H80K0.2530300.6482820.5226720.124*0.208
H80L0.2795050.7117730.5587420.124*0.208
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
I4050.123 (5)0.044 (3)0.163 (6)0.019 (3)0.100 (4)0.010 (3)
I4030.138 (6)0.057 (4)0.226 (10)0.014 (3)0.127 (8)0.028 (4)
I4060.147 (3)0.0723 (12)0.034 (3)0.0286 (14)0.009 (2)0.003 (3)
I4040.105 (4)0.051 (3)0.085 (3)0.0071 (17)0.046 (3)0.0231 (18)
I3020.156 (3)0.0420 (10)0.1055 (18)0.0243 (18)0.063 (2)0.0143 (10)
I3010.126 (2)0.0392 (11)0.146 (3)0.0273 (12)0.077 (2)0.0324 (17)
Zn420.0861 (16)0.0434 (12)0.0922 (17)0.0096 (11)0.0025 (13)0.0103 (11)
Zn430.101 (2)0.030 (2)0.064 (2)0.0057 (15)0.0173 (16)0.011 (2)
Zn310.110 (4)0.019 (2)0.121 (5)0.001 (3)0.057 (4)0.007 (3)
N3040.078 (9)0.049 (7)0.078 (9)0.012 (7)0.004 (7)0.018 (6)
N3080.075 (9)0.034 (6)0.078 (8)0.009 (6)0.010 (7)0.000 (6)
N3030.070 (8)0.039 (6)0.068 (8)0.010 (6)0.010 (7)0.015 (6)
N3020.064 (8)0.059 (8)0.080 (9)0.004 (7)0.008 (7)0.030 (7)
N3050.103 (11)0.046 (7)0.058 (8)0.018 (7)0.009 (8)0.017 (6)
N3070.091 (10)0.037 (7)0.079 (9)0.019 (6)0.001 (8)0.008 (6)
N3110.092 (11)0.033 (7)0.136 (14)0.008 (7)0.049 (11)0.009 (8)
N3100.085 (10)0.036 (6)0.095 (10)0.005 (6)0.031 (8)0.002 (6)
N3090.075 (9)0.033 (6)0.093 (10)0.009 (6)0.005 (8)0.001 (6)
N3120.106 (11)0.036 (6)0.063 (8)0.000 (7)0.007 (7)0.011 (6)
N3060.092 (11)0.044 (7)0.088 (10)0.013 (7)0.017 (9)0.010 (7)
N3010.092 (11)0.038 (7)0.098 (11)0.003 (7)0.028 (9)0.007 (7)
C3260.058 (9)0.028 (6)0.082 (10)0.004 (6)0.008 (8)0.001 (6)
C3070.075 (10)0.040 (7)0.060 (9)0.016 (7)0.006 (8)0.020 (6)
C3080.057 (8)0.044 (8)0.063 (9)0.009 (6)0.005 (7)0.024 (7)
C3340.078 (11)0.034 (7)0.085 (11)0.002 (7)0.004 (9)0.000 (7)
C3030.115 (15)0.045 (8)0.065 (10)0.009 (9)0.019 (10)0.006 (7)
C3090.108 (14)0.041 (8)0.058 (9)0.022 (8)0.014 (9)0.013 (7)
C3160.073 (11)0.045 (8)0.089 (12)0.003 (8)0.001 (9)0.023 (8)
C3240.079 (11)0.030 (7)0.081 (10)0.013 (7)0.010 (9)0.001 (7)
C3060.083 (12)0.058 (9)0.063 (9)0.012 (9)0.012 (8)0.008 (8)
C3320.104 (14)0.032 (7)0.080 (11)0.000 (8)0.004 (10)0.009 (7)
C3250.085 (12)0.026 (7)0.115 (14)0.020 (8)0.035 (11)0.014 (8)
C3330.109 (15)0.033 (7)0.089 (12)0.007 (8)0.010 (11)0.005 (8)
C3210.074 (10)0.046 (8)0.070 (9)0.021 (7)0.011 (8)0.001 (7)
C3120.090 (12)0.050 (9)0.071 (10)0.000 (9)0.008 (9)0.022 (8)
C3010.087 (13)0.040 (8)0.119 (15)0.003 (8)0.029 (12)0.001 (9)
C3270.077 (11)0.033 (7)0.106 (13)0.016 (7)0.016 (10)0.008 (8)
C3170.076 (11)0.061 (10)0.064 (10)0.021 (8)0.004 (8)0.008 (8)
C3350.092 (13)0.032 (7)0.102 (13)0.015 (8)0.045 (11)0.008 (8)
C3290.107 (16)0.045 (9)0.106 (15)0.014 (10)0.032 (13)0.007 (9)
C3130.084 (12)0.039 (8)0.075 (10)0.009 (8)0.000 (9)0.013 (7)
C3230.067 (11)0.045 (9)0.123 (16)0.009 (8)0.009 (11)0.002 (9)
C3220.058 (10)0.053 (9)0.100 (13)0.007 (8)0.015 (9)0.004 (9)
C3020.108 (15)0.051 (10)0.107 (15)0.025 (10)0.040 (13)0.022 (10)
C3360.087 (12)0.033 (8)0.129 (16)0.009 (8)0.068 (12)0.004 (9)
C3150.131 (19)0.113 (17)0.075 (12)0.061 (15)0.028 (12)0.043 (12)
C3180.120 (16)0.044 (9)0.082 (12)0.001 (10)0.014 (11)0.007 (8)
C3300.090 (14)0.049 (10)0.15 (2)0.008 (10)0.026 (14)0.000 (12)
C3200.121 (16)0.032 (8)0.104 (14)0.021 (9)0.014 (12)0.002 (9)
C3140.095 (15)0.096 (16)0.122 (18)0.047 (13)0.037 (13)0.056 (14)
C3190.15 (2)0.043 (9)0.091 (13)0.019 (11)0.027 (13)0.001 (9)
C3280.089 (13)0.042 (8)0.097 (13)0.013 (8)0.008 (10)0.009 (8)
C3310.079 (12)0.036 (8)0.147 (19)0.003 (8)0.008 (12)0.011 (10)
C3100.101 (15)0.105 (16)0.103 (15)0.050 (13)0.047 (13)0.048 (13)
C3040.108 (18)0.16 (3)0.14 (2)0.063 (17)0.053 (17)0.11 (2)
C3110.121 (17)0.065 (11)0.080 (12)0.036 (11)0.004 (12)0.028 (10)
C3050.15 (2)0.097 (17)0.101 (16)0.014 (16)0.044 (16)0.059 (14)
Zn410.129 (14)0.050 (8)0.094 (9)0.022 (8)0.050 (9)0.001 (6)
I4020.177 (10)0.077 (4)0.125 (6)0.044 (6)0.073 (7)0.003 (3)
I4010.170 (7)0.050 (3)0.072 (3)0.022 (3)0.044 (4)0.015 (3)
I3040.118 (4)0.197 (8)0.110 (3)0.007 (3)0.000 (3)0.067 (4)
I3030.132 (4)0.0337 (18)0.124 (3)0.0140 (17)0.020 (4)0.0054 (17)
Zn320.0861 (16)0.0434 (12)0.0922 (17)0.0096 (11)0.0025 (13)0.0103 (11)
I3050.157 (6)0.0269 (17)0.099 (3)0.0025 (19)0.060 (4)0.0020 (15)
Zn330.101 (2)0.030 (2)0.064 (2)0.0057 (15)0.0173 (16)0.011 (2)
I3060.147 (3)0.0723 (12)0.034 (3)0.0286 (14)0.009 (2)0.003 (3)
I5050.055 (6)0.051 (6)0.058 (6)0.004 (5)0.031 (6)0.026 (6)
I5060.147 (3)0.0723 (12)0.034 (3)0.0286 (14)0.009 (2)0.003 (3)
Zn530.101 (2)0.030 (2)0.064 (2)0.0057 (15)0.0173 (16)0.011 (2)
O1B0.09 (3)0.08 (2)0.07 (2)0.03 (2)0.05 (2)0.00 (2)
C4B0.072 (17)0.089 (18)0.077 (17)0.003 (15)0.038 (14)0.020 (16)
C3B0.075 (19)0.09 (2)0.08 (2)0.008 (18)0.030 (17)0.022 (19)
C2B0.08 (2)0.10 (2)0.09 (2)0.009 (19)0.027 (18)0.02 (2)
C1B0.07 (2)0.09 (2)0.09 (2)0.011 (19)0.028 (18)0.02 (2)
C6B0.066 (19)0.09 (2)0.09 (2)0.011 (18)0.028 (17)0.012 (19)
C5B0.068 (17)0.091 (19)0.084 (18)0.012 (16)0.029 (16)0.015 (17)
C7B0.078 (17)0.095 (18)0.080 (17)0.001 (16)0.049 (14)0.020 (16)
C8B0.072 (17)0.100 (19)0.083 (18)0.009 (17)0.064 (15)0.020 (17)
C9B0.080 (19)0.10 (2)0.085 (19)0.003 (19)0.066 (16)0.017 (18)
C10B0.10 (2)0.10 (2)0.086 (19)0.010 (19)0.060 (16)0.016 (18)
C11B0.10 (2)0.11 (2)0.08 (2)0.012 (19)0.060 (17)0.016 (19)
C12B0.091 (19)0.10 (2)0.081 (19)0.008 (18)0.052 (16)0.017 (18)
N1B0.14 (4)0.10 (3)0.08 (3)0.03 (3)0.05 (3)0.02 (3)
C16B0.12 (2)0.11 (2)0.09 (2)0.01 (2)0.06 (2)0.02 (2)
C15B0.10 (4)0.12 (4)0.10 (3)0.01 (3)0.04 (3)0.00 (3)
C14B0.08 (2)0.09 (2)0.08 (2)0.02 (2)0.026 (19)0.01 (2)
C13B0.04 (2)0.10 (3)0.05 (2)0.03 (2)0.037 (19)0.03 (2)
C4A0.12 (2)0.084 (19)0.12 (2)0.021 (18)0.055 (19)0.034 (18)
C5A0.12 (2)0.09 (2)0.11 (2)0.021 (19)0.06 (2)0.029 (19)
C6A0.11 (2)0.08 (2)0.10 (2)0.03 (2)0.05 (2)0.04 (2)
C1A0.11 (2)0.08 (2)0.11 (2)0.02 (2)0.05 (2)0.04 (2)
C2A0.12 (2)0.10 (2)0.11 (2)0.03 (2)0.05 (2)0.03 (2)
C3A0.12 (2)0.10 (2)0.12 (2)0.02 (2)0.06 (2)0.03 (2)
C15A0.11 (4)0.09 (3)0.16 (4)0.05 (3)0.07 (3)0.01 (3)
C13A0.15 (4)0.09 (4)0.15 (4)0.00 (4)0.05 (4)0.02 (4)
C7A0.13 (2)0.078 (19)0.14 (2)0.025 (18)0.04 (2)0.039 (18)
C12A0.13 (2)0.08 (2)0.14 (3)0.03 (2)0.04 (2)0.04 (2)
C11A0.12 (2)0.09 (2)0.15 (3)0.03 (2)0.04 (2)0.03 (2)
C10A0.13 (2)0.09 (2)0.16 (3)0.04 (2)0.03 (2)0.03 (2)
C9A0.13 (3)0.09 (2)0.15 (3)0.03 (2)0.03 (2)0.04 (2)
C8A0.13 (2)0.08 (2)0.15 (3)0.03 (2)0.04 (2)0.04 (2)
O1A0.17 (4)0.12 (3)0.12 (3)0.04 (3)0.06 (3)0.04 (3)
C14A0.14 (3)0.10 (2)0.11 (3)0.02 (2)0.06 (2)0.02 (2)
C16A0.12 (3)0.09 (3)0.17 (3)0.04 (2)0.03 (3)0.04 (3)
N1A0.15 (4)0.09 (3)0.21 (5)0.07 (3)0.00 (4)0.03 (4)
C8010.07 (3)0.14 (5)0.09 (4)0.00 (3)0.01 (3)0.00 (3)
C8020.07 (3)0.14 (5)0.10 (4)0.00 (3)0.01 (3)0.01 (3)
C8030.06 (3)0.14 (5)0.09 (4)0.01 (3)0.00 (3)0.02 (3)
C8040.05 (3)0.15 (5)0.09 (4)0.01 (3)0.00 (3)0.01 (3)
C8050.06 (3)0.15 (5)0.10 (4)0.01 (3)0.00 (3)0.00 (3)
C8060.06 (3)0.15 (5)0.10 (4)0.00 (3)0.00 (3)0.00 (3)
Geometric parameters (Å, º) top
I405—Zn432.519 (12)C311—H3110.9500
I403—Zn422.521 (11)C305—H3050.9500
I406—Zn432.535 (12)Zn41—I4022.562 (15)
I404—Zn422.531 (11)Zn41—I4012.514 (15)
I302—Zn312.589 (9)I304—Zn322.534 (9)
I301—Zn312.546 (8)I303—Zn322.525 (8)
Zn42—N3072.063 (18)I305—Zn332.518 (10)
Zn42—N3062.060 (18)Zn33—I3062.535 (10)
Zn43—N305i2.15 (3)I502—Zn512.64 (10)
Zn43—N3122.095 (18)I501—Zn512.42 (10)
Zn31—N311ii2.050 (16)I505—Zn532.51 (3)
Zn31—N3012.055 (17)I506—Zn532.52 (4)
N304—C3071.37 (2)O1B—H1BA0.8400
N304—C3081.364 (18)O1B—C14B1.43 (2)
N308—C3261.326 (19)C4B—C3B1.3900
N308—C3241.34 (2)C4B—C5B1.3900
N303—C3071.31 (2)C4B—C7B1.49 (5)
N303—C3061.33 (2)C3B—H3B0.9500
N302—C3081.32 (2)C3B—C2B1.3900
N302—C3061.31 (2)C2B—H2B0.9500
N305—C3121.29 (2)C2B—C1B1.3900
N305—C3111.32 (3)C1B—H1B0.9500
N305—Zn33iii2.01 (3)C1B—C6B1.3900
N305—Zn53iii2.35 (3)C6B—H6B0.9500
N307—C3231.33 (2)C6B—C5B1.3900
N307—C3191.30 (2)C5B—C14B1.53 (2)
N307—Zn322.065 (16)C7B—C8B1.3900
N311—C3291.26 (3)C7B—C12B1.3900
N311—C3301.31 (3)C8B—C9B1.3900
N311—Zn41iv2.24 (3)C8B—C13B1.54 (2)
N311—Zn51iv2.06 (10)C9B—H9B0.9500
N310—C3261.327 (18)C9B—C10B1.3900
N310—C3251.35 (2)C10B—C11B1.3900
N309—C3241.342 (19)C10B—C16B1.46 (3)
N309—C3251.28 (2)C11B—H11B0.9500
N312—C3321.37 (2)C11B—C12B1.3900
N312—C3361.34 (2)C12B—C15B1.54 (2)
N312—Zn332.094 (17)N1B—C16B1.19 (2)
N312—Zn531.58 (3)C15B—H16A0.9800
N306—C3181.33 (2)C15B—H16B0.9800
N306—C3141.34 (3)C15B—H16C0.9800
N306—Zn322.062 (17)C14B—H14A0.9900
N301—C3011.30 (2)C14B—H14B0.9900
N301—C3051.28 (3)C13B—H13A0.9800
N301—Zn412.05 (2)C13B—H13B0.9800
N301—Zn512.34 (10)C13B—H13C0.9800
C326—C3341.50 (2)C4A—C5A1.3900
C307—C3091.497 (19)C4A—C3A1.3900
C308—C3161.50 (2)C4A—C7A1.520 (19)
C334—C3331.39 (2)C5A—C6A1.3900
C334—C3351.35 (2)C5A—C14A1.530 (18)
C303—C3061.45 (3)C6A—H6A0.9500
C303—C3021.34 (3)C6A—C1A1.3900
C303—C3041.39 (3)C1A—H1A0.9500
C309—C3131.40 (3)C1A—C2A1.3900
C309—C3101.38 (2)C2A—H2A0.9500
C316—C3171.35 (3)C2A—C3A1.3900
C316—C3151.39 (2)C3A—H3A0.9500
C324—C3211.49 (2)C15A—H16D0.9800
C332—H3320.9500C15A—H16E0.9800
C332—C3331.34 (2)C15A—H16F0.9800
C325—C3271.51 (2)C15A—C12A1.54 (2)
C333—H3330.9500C13A—H13D0.9800
C321—C3221.38 (2)C13A—H13E0.9800
C321—C3201.40 (2)C13A—H13F0.9800
C312—H3120.9500C13A—C8A1.55 (2)
C312—C3131.40 (2)C7A—C12A1.3900
C301—H3010.9500C7A—C8A1.3900
C301—C3021.41 (3)C12A—C11A1.3900
C327—C3281.37 (2)C11A—H11A0.9500
C327—C3311.35 (3)C11A—C10A1.3900
C317—H3170.9500C10A—C9A1.3900
C317—C3181.37 (3)C10A—C16A1.521 (17)
C335—H3350.9500C9A—H9A0.9500
C335—C3361.33 (2)C9A—C8A1.3900
C329—H3290.9500O1A—H1AA0.8400
C329—C3281.38 (3)O1A—C14A1.35 (7)
C329—Zn51iv2.58 (10)C14A—H14C0.9900
C313—H3130.9500C14A—H14D0.9900
C323—H3230.9500C16A—N1A1.19 (2)
C323—C3221.33 (2)C801—H80A0.9900
C322—H3220.9500C801—H80B0.9900
C302—H3020.9500C801—C8021.536 (14)
C336—H3360.9500C801—C8061.539 (14)
C315—H3150.9500C802—H80C0.9900
C315—C3141.37 (3)C802—H80D0.9900
C318—H3180.9500C802—C8031.537 (14)
C330—H3300.9500C803—H80E0.9900
C330—C3311.37 (2)C803—H80F0.9900
C320—H3200.9500C803—C8041.537 (14)
C320—C3191.34 (3)C804—H80G0.9900
C314—H3140.9500C804—H80H0.9900
C319—H3190.9500C804—C8051.538 (13)
C328—H3280.9500C805—H80I0.9900
C331—H3310.9500C805—H80J0.9900
C310—H3100.9500C805—C8061.540 (14)
C310—C3111.42 (3)C806—H80K0.9900
C304—H3040.9500C806—H80L0.9900
C304—C3051.42 (3)
I403—Zn42—I404127.5 (6)N301—Zn41—I402109.2 (9)
N307—Zn42—I403104.8 (6)N301—Zn41—I401105.3 (8)
N307—Zn42—I404110.5 (7)I401—Zn41—I402122.6 (8)
N306—Zn42—I403105.0 (7)N307—Zn32—I304101.6 (6)
N306—Zn42—I404104.3 (7)N307—Zn32—I303110.3 (6)
N306—Zn42—N307101.9 (7)N306—Zn32—N307101.7 (7)
I405—Zn43—I406132.9 (11)N306—Zn32—I304109.8 (6)
N305i—Zn43—I405104.5 (9)N306—Zn32—I303107.6 (6)
N305i—Zn43—I406110.7 (9)I303—Zn32—I304123.7 (4)
N312—Zn43—I405107.4 (7)N305i—Zn33—N31298.8 (9)
N312—Zn43—I406100.2 (8)N305i—Zn33—I305108.5 (8)
N312—Zn43—N305i94.3 (10)N305i—Zn33—I306108.4 (8)
I301—Zn31—I302123.2 (3)N312—Zn33—I305110.6 (7)
N311ii—Zn31—I302103.0 (6)N312—Zn33—I306105.8 (7)
N311ii—Zn31—I301112.4 (7)I305—Zn33—I306122.1 (7)
N311ii—Zn31—N301105.3 (6)N311ii—Zn51—N30195 (4)
N301—Zn31—I302105.6 (6)N311ii—Zn51—C329ii28.9 (15)
N301—Zn31—I301106.0 (6)N311ii—Zn51—I50297 (3)
C308—N304—C307111.8 (15)N311ii—Zn51—I501125 (4)
C326—N308—C324115.5 (13)N301—Zn51—C329ii110 (4)
C307—N303—C306114.4 (13)N301—Zn51—I50287 (3)
C306—N302—C308115.2 (13)N301—Zn51—I501117 (4)
Zn43iii—N305—Zn53iii19.1 (8)C329ii—Zn51—I502122 (4)
C312—N305—Zn43iii123.6 (14)I501—Zn51—I502127 (4)
C312—N305—C311117.8 (14)N305i—Zn53—I505107.8 (12)
C312—N305—Zn33iii124.2 (14)N305i—Zn53—I50685.9 (11)
C312—N305—Zn53iii135.8 (15)N312—Zn53—N305i103.2 (12)
C311—N305—Zn43iii118.5 (12)N312—Zn53—I505125.5 (18)
C311—N305—Zn33iii117.9 (12)N312—Zn53—I506107.3 (17)
C311—N305—Zn53iii103.4 (14)I505—Zn53—I506118.5 (10)
Zn33iii—N305—Zn53iii18.4 (8)C14B—O1B—H1BA109.5
C323—N307—Zn42124.0 (12)C3B—C4B—C5B120.0
C323—N307—Zn32122.4 (12)C3B—C4B—C7B116 (3)
C319—N307—Zn42119.6 (13)C5B—C4B—C7B124 (3)
C319—N307—C323116.4 (16)C4B—C3B—H3B120.0
C319—N307—Zn32121.2 (13)C4B—C3B—C2B120.0
C329—N311—Zn31iv121.8 (14)C2B—C3B—H3B120.0
C329—N311—C330117.2 (16)C3B—C2B—H2B120.0
C329—N311—Zn41iv133.3 (14)C3B—C2B—C1B120.0
C329—N311—Zn51iv99 (3)C1B—C2B—H2B120.0
C330—N311—Zn31iv121.0 (15)C2B—C1B—H1B120.0
C330—N311—Zn41iv109.6 (15)C6B—C1B—C2B120.0
C330—N311—Zn51iv144 (3)C6B—C1B—H1B120.0
C326—N310—C325114.6 (15)C1B—C6B—H6B120.0
C325—N309—C324116.0 (14)C1B—C6B—C5B120.0
C332—N312—Zn43122.4 (12)C5B—C6B—H6B120.0
C332—N312—Zn33125.4 (11)C4B—C5B—C14B128 (4)
C332—N312—Zn53110.5 (15)C6B—C5B—C4B120.0
C336—N312—Zn43122.1 (13)C6B—C5B—C14B112 (4)
C336—N312—C332115.3 (13)C8B—C7B—C4B120 (3)
C336—N312—Zn33119.3 (12)C8B—C7B—C12B120.0
C336—N312—Zn53133.0 (15)C12B—C7B—C4B120 (3)
C318—N306—Zn42121.6 (15)C7B—C8B—C13B123 (4)
C318—N306—C314118.0 (17)C9B—C8B—C7B120.0
C318—N306—Zn32123.5 (14)C9B—C8B—C13B117 (4)
C314—N306—Zn42120.5 (12)C8B—C9B—H9B120.0
C314—N306—Zn32118.6 (12)C8B—C9B—C10B120.0
C301—N301—Zn31123.5 (14)C10B—C9B—H9B120.0
C301—N301—Zn41130.7 (14)C9B—C10B—C16B121 (2)
C301—N301—Zn51108 (3)C11B—C10B—C9B120.0
C305—N301—Zn31118.9 (14)C11B—C10B—C16B119 (2)
C305—N301—C301117.5 (18)C10B—C11B—H11B120.0
C305—N301—Zn41110.1 (14)C10B—C11B—C12B120.0
C305—N301—Zn51133 (3)C12B—C11B—H11B120.0
N308—C326—N310124.4 (14)C7B—C12B—C15B121 (5)
N308—C326—C334118.2 (13)C11B—C12B—C7B120.0
N310—C326—C334117.3 (14)C11B—C12B—C15B119 (5)
N304—C307—C309113.7 (15)N1B—C16B—C10B174 (7)
N303—C307—N304126.4 (13)C12B—C15B—H16A109.5
N303—C307—C309119.5 (14)C12B—C15B—H16B109.5
N304—C308—C316115.3 (15)C12B—C15B—H16C109.5
N302—C308—N304125.7 (14)H16A—C15B—H16B109.5
N302—C308—C316118.9 (13)H16A—C15B—H16C109.5
C333—C334—C326121.4 (16)H16B—C15B—H16C109.5
C335—C334—C326120.3 (14)O1B—C14B—C5B108 (4)
C335—C334—C333118.3 (16)O1B—C14B—H14A110.1
C302—C303—C306121.9 (16)O1B—C14B—H14B110.1
C302—C303—C304116.2 (19)C5B—C14B—H14A110.1
C304—C303—C306121.9 (19)C5B—C14B—H14B110.1
C313—C309—C307121.4 (15)H14A—C14B—H14B108.4
C310—C309—C307118.6 (17)C8B—C13B—H13A109.5
C310—C309—C313120.0 (15)C8B—C13B—H13B109.5
C317—C316—C308122.4 (14)C8B—C13B—H13C109.5
C317—C316—C315119.4 (17)H13A—C13B—H13B109.5
C315—C316—C308118.1 (18)H13A—C13B—H13C109.5
N308—C324—C321116.4 (13)H13B—C13B—H13C109.5
N309—C324—N308123.6 (16)C5A—C4A—C3A120.0
N309—C324—C321119.7 (14)C5A—C4A—C7A121.1 (15)
N303—C306—C303116.7 (15)C3A—C4A—C7A118.8 (15)
N302—C306—N303126.1 (16)C4A—C5A—C6A120.0
N302—C306—C303117.1 (15)C4A—C5A—C14A120 (2)
N312—C332—H332118.3C6A—C5A—C14A117 (2)
C333—C332—N312123.4 (15)C5A—C6A—H6A120.0
C333—C332—H332118.3C1A—C6A—C5A120.0
N310—C325—C327113.5 (17)C1A—C6A—H6A120.0
N309—C325—N310125.7 (14)C6A—C1A—H1A120.0
N309—C325—C327120.7 (16)C6A—C1A—C2A120.0
C334—C333—H333120.8C2A—C1A—H1A120.0
C332—C333—C334118.4 (18)C1A—C2A—H2A120.0
C332—C333—H333120.8C1A—C2A—C3A120.0
C322—C321—C324122.4 (14)C3A—C2A—H2A120.0
C322—C321—C320115.6 (16)C4A—C3A—H3A120.0
C320—C321—C324121.9 (15)C2A—C3A—C4A120.0
N305—C312—H312117.5C2A—C3A—H3A120.0
N305—C312—C313125.0 (18)H16D—C15A—H16E109.5
C313—C312—H312117.5H16D—C15A—H16F109.5
N301—C301—H301118.1H16E—C15A—H16F109.5
N301—C301—C302123.7 (18)C12A—C15A—H16D109.5
C302—C301—H301118.1C12A—C15A—H16E109.5
C328—C327—C325120.9 (18)C12A—C15A—H16F109.5
C331—C327—C325122.0 (16)H13D—C13A—H13E109.5
C331—C327—C328117.0 (16)H13D—C13A—H13F109.5
C316—C317—H317119.6H13E—C13A—H13F109.5
C316—C317—C318120.9 (16)C8A—C13A—H13D109.5
C318—C317—H317119.6C8A—C13A—H13E109.5
C334—C335—H335119.9C8A—C13A—H13F109.5
C336—C335—C334120.3 (15)C12A—C7A—C4A118.4 (15)
C336—C335—H335119.9C12A—C7A—C8A120.0
N311—C329—H329117.8C8A—C7A—C4A121.3 (15)
N311—C329—C328124.5 (19)C7A—C12A—C15A126 (4)
N311—C329—Zn51iv52 (2)C7A—C12A—C11A120.0
C328—C329—H329117.8C11A—C12A—C15A114 (4)
C328—C329—Zn51iv177 (3)C12A—C11A—H11A120.0
Zn51iv—C329—H32965.6C10A—C11A—C12A120.0
C309—C313—C312116.5 (16)C10A—C11A—H11A120.0
C309—C313—H313121.7C11A—C10A—C9A120.0
C312—C313—H313121.7C11A—C10A—C16A119 (2)
N307—C323—H323119.1C9A—C10A—C16A121 (2)
C322—C323—N307121.8 (17)C10A—C9A—H9A120.0
C322—C323—H323119.1C8A—C9A—C