The benefits of Cu Kβ radiation for the single-crystal X-ray structure determination of crystalline sponges

The crystalline sponge method facilitates the X-ray structure determination of samples that do not crystallize or are too sparsely available to afford viable crystallization. By including these materials in a metal–organic framework, the structure of the guest molecules can be determined. Some of the inherent difficulties of this method are discussed and the use of Cu Kβ radiation is presented as a simple and effective means to improve the quality of the diffraction data that can be obtained from a sponge crystal.

1. Introduction

The crystalline sponge (CS) method, as introduced in 2013 by Fujita et al., can facilitate the X-ray diffraction (XRD) structure determination of certain challenging samples, particularly those that are only available in minute quantities, and where single crystals cannot be obtained. The underlying principle is that the analyte does not itself need to be crystalline, as long as it can be absorbed in a crystalline framework in a sufficiently ordered manner that its structure can be determined as a guest molecule (Inokuma et al., 2013; Stallforth & Clardy, 2013). The linking of late first-row transition metal halides such as ZnX₂ (X = Cl, I) by organic, nucleophilic compounds results in a three-dimensional metal–organic framework (MOF), the host or sponge. These Fujita-type frameworks feature cavities large enough to be accessible by solvents and other small organic molecules. Functional groups such as halides bound to the metal centre or nitro­gen atoms within the linker molecule can act as hydrogen-bond acceptors and in the presence of aromatic systems allow for π–π interactions. By this, they direct the guest analytes within the framework into a particular orientation: an analyte molecule can be detected as part of the crystal structure by single-crystal X-ray diffraction (SCXRD) (Hoshino et al., 2016; Hayes et al., 2016). Anything that can be included in the sponge can be analysed, including solutes in highly dilute solutions, gases and oils, which could not be structurally characterized by X-rays any other way (Inokuma et al., 2013).

Despite the immense potential of the method and recent improvements and successes (Hoshino et al., 2016; Hayes et al., 2016; Ramadhar et al., 2015a,b; Easun et al., 2017; Duplan et al., 2016; Cuenca et al., 2016; Cardenal & Ramadhar, 2021; Bosch et al., 2014; Goh et al., 2018; Inokuma et al., 2016, 2014; Kersten et al., 2017; Lee et al., 2017; Li et al., 2019; Matsuda et al., 2016; Mitsuhashi et al., 2018; Morishita et al., 2020; Morita et al., 2020; Rissanen, 2017; Vinogradova et al., 2014; Wada et al., 2018; Waldhart et al., 2016; Yoshioka et al., 2016; Yuan et al., 2019; Zigon et al., 2015; de Poel et al., 2019; Urban et al., 2016; Sakurai et al., 2017) it is still far from being the universal way to determine the structure of troublesome compounds, because the method still faces some serious challenges: the time-consuming process of analysis is highly dependent on the analytes and must be carried out in separate batches for each sample. The obtained crystal structures are often crystallographically challenging because of the nature of the particular host–guest interactions (Cardenal & Ramadhar, 2021; Hoshino et al., 2016; Zigon et al., 2021). If this interaction between host and guest is too strong, diffusion into the cavities of the sponge is drastically hindered, if not impossible. If, on the other hand, the interaction is too weak, the analyte in the sponge may substantially lack orientation. As a result, in the worst case, the compound of interest is no longer detectable in the diffraction experiment. In most cases – between these two extremes – more or less severe disorder is encountered. Additionally, twinning and radiation damage both pose serious issues to a successful structural determination of the analyte.

Overcoming the many issued faced by the CS method is the subject of the current work: in 2016 Fujita et al. reported optimized parameters for the preparation of host crystals, soaking procedure and X-ray experimental conditions, as well as on a modification enabling reliable absolute structure determination (Hoshino et al., 2016; Urban et al., 2016). A new method for the optimization of process parameters for faster guest introduction was recently reported (Rosenberger et al., 2021). Many further investigations including, for example, f-block elements as building blocks for crystalline sponges also contributed to the improvement of the CS method (de Poel et al., 2016). For a more comprehensive overview, the recent reviews by Ramadhar, Cardenal and the Fujita group are recommended (Cardenal & Ramadhar, 2021; Zigon et al., 2021).

From a crystallographic point of view, recent developments in diffractometer technology and software are also of great benefit to the CS method. Modern X-ray sources and detectors lead to ever-increasing data quality of the X-ray diffraction pattern collected: higher intensity, higher redundancy and higher resolution all help in dealing with the problems inherent to MOF structures (Hoshino et al., 2016). However, Cu Kα radiation is limited in resolution to about 0.8 Å. Absorption is another issue of this rather low X-ray energy, especially in case of iodine-containing sponge crystals. Furthermore, the Cu Kα_1,2 splitting is a shortcoming since it aggravates the disappearance of the reflections into the background noise.

Herein, we investigate the advantages that the use of Cu Kβ radiation can bring to structures of these (and other) MOFs. Cu Kβ is the second line in the copper emission spectrum and is accessible by replacing the mirror optics of a standard copper X-ray source. Cu Kβ is not traditionally used for SCXRD experiments, since its raw intensity is only around 1/8 of the commonly used Cu Kα and is typically removed by monochromatization (Thompson et al., 2009).

Despite the lower intensity, especially the lack of splitting of the reflection signal at high resolution is a good reason to use Cu Kβ, and this has been explored mostly for powder XRD experiments (Otto, 2018). We have started to explore the use of Cu Kβ for SCXRD experiments and found strong advantages in general and particularly for problematic compounds (Mayr, 2018; Marquardt et al., 2016). Due to the higher resolution of the shorter wavelength, 36% more unique reflections are obtained with Cu Kβ. This significantly improves the electron density map and is beneficial for modelling atomic displacement parameters and disorder (Bennett, 2010). Absorption is also significantly reduced for almost every element for Cu Kβ compared with Cu Kα, with nickel being the most notable exception as it is known as a cost-efficient filter for Cu Kβ (Seltzer, 1995; Linstrom, 1997). This again can be largely attributed to the shorter wavelength of Cu Kβ. These advantages generally improve the expected measurement times for comparable signal-to-noise ratios up to only 2.5× the time required for a standard Cu Kα experiment (Mayr, 2018). This ratio is highly dependent on the particular compound and often the experiment times are much more comparable, especially when heavy, highly absorbing elements are present.

In summary, the differences between Cu Kα and Cu Kβ are mainly in favour of the latter, especially when interfering disorder with limited resolution and strongly absorbing elements are present. This is generally the case for the structural elucidation of MOFs, but especially for the application of the CS method, where the exact configuration and connectivity of an unknown guest molecule is of interest. Cu Kβ has a lower absorption for all the typical elements present in crystalline sponges. Background noise, absorption artefacts and radiation damage are all expected to be less significant when measuring with Cu Kβ radiation.

A more general and comprehensive paper on the advantages and differences of Cu Kβ compared with both Cu Kα and Mo Kα is currently in preparation.

2. Results and discussion

To gain insight into the benefits of the different wavelengths, three comparison experiments (Table 1) have been performed with Cu Kα_1,2 and Cu Kβ_1,3 radiation to a total of six experiments. Sponge crystals were elucidated containing either only the soaking solvent cyclo­hexane or Me-Daidzein [7-Meth­oxy-3-(4-meth­oxy­phenyl)­chromen-4-on, Me-Daid] as testing analyte. Measurements were taken on a selection of the two most widely used Fujita-type sponge crystals: [(ZnCl₂)₃·tpt₂]_n [tpt = 2,4,6-tris(4-pyridyl)-1,3,5-trazine] and [(ZnI₂)₃·tpt₂]_n. The crystalline sponges for this study were provided by Merck KGaA via the `Crystal-Do' project of the Merck Innovation Center.

Table 1
Performed measurements and selected experiment parameters

No.	Species	Analyte	Parameters
			Radiation type	Experiment time	R1†, wR2† (%)	I/σ(I)†	Crystal volume (10^−2 mm^−3)	Max peak, hole† (eÅ^−3)
1a	Chloride	Me-Daid	Cu Kα	45 h 24 min	8.6, 23.5	20.3	0.108	1.22, −0.69
1b	Chloride	Me-Daid	Cu Kβ	89 h 8 min	5.9, 18.4	14.4	0.0588	0.65, −0.81
2a	Iodide	Me-Daid	Cu Kα	24 h 55 min	12.3, 35.6	14.4	0.570	1.73, −2.18
2b	Iodide	Me-Daid	Cu Kβ	40 h 1 min	11.0, 35.0	14.1	0.149	1.20, −1.90
3a	Iodide	Cyc	Cu Kα	13 h 24 min	9.42, 25.1	16.3	0.187	3.21, −2.38
3b	Iodide	Cyc	Cu Kβ	13 h 30 min	7.7, 15.9	13.6	0.112	1.22, −1.36

†Calculated to a resolution of 0.80 Å, Cu Kβ data was measured to 0.72 Å.

A fresh crystal from the same preparation batch was used for each subsequent measurement to minimize potential damage to the crystal through radiation and repeated handling. The storage of the crystal during the optic replacement and the following recalibration of the diffractometer made it impossible to keep the crystal inside the low-temperature thermostat of the diffractometer.

Cu Kβ experiments were performed to a maximum resolution of 0.72 Å, with the comparison Cu Kα experiments being performed up to 0.80 Å. Every data collection took place on the same diffractometer (micro-focus copper anode tube and CCD detector) at a temperature of 100 K with interchanged optics for the respective wavelength. Further experimental setup and processing details are given in the supporting information. To allow for a direct comparison regarding signal-to-noise ratios and reliability factors, we calculated these to a resolution of 0.80 Å. It is reported that lower-resolution data generally result in a lower R₁ value, as R₁ favours stronger data (Arnberg et al., 1979). Unfortunately, this fact often shifts the attention away from weaker reflections. These are essential for a well defined model (Arnberg et al., 1979). Hirshfeld & Rabinovich (1973) stated that there is no physical basis on which to dismiss reflections based on their average signal-to-noise ratio, e.g. within a certain regime of resolution.

Omission of all weak reflections within a resolution shell discards underestimated reflections more readily than it discards those overestimated. As intensity errors are expected to be normally distributed, this harms statistical integrity and has a significant negative impact on atomic parameters and their standard deviations (Hirshfeld & Rabinovich, 1973). The data measured for this work are an example for this case: experiments using Cu Kβ resulted in a lower average signal-to-noise ratio especially because of the weak, high-resolution data [Fig. 1(c)]. Inclusion of this data, on the one hand, allows for the modelling of better structures. On the other hand, cutting the datasets and omitting this high-resolution information improves the quality indicators R₁ and wR₂. Therefore, we decided on the quality of the structures not only on these indicators, but also on the C—C bond precision and residual electron density.

Figure 1 Increase in number of (a) unique and (b) total data with increasing resolution and (c) distribution of reflections versus intensity of measurements 1a and 1b. Respective plots for all measurements can be found in the supporting information. (d) Side profile of an arbitrarily chosen reflection (14 14 17) from experiment 1 on the detector at a resolution of 0.81 Å for Cu Kα and Cu Kβ radiation in line representation.

In Table 1 selected measurement parameters of 1, 2 and 3 are shown. The longest comparison measurement time for Cu Kβ is observed for the chloride species (1a and 1b). Here, the measurement takes roughly twice the time needed for the respective Cu Kα experiment. On the contrary, the measurement times are below a ratio of two for measurements 2a and 2b and nearly identical for the measurements 3a and 3b. In these last comparison measurements, identical experiment times resulted in similar signal-to-noise ratios, even though a crystal of half the size was measured in the Cu Kβ experiment. In the measurements 2a and 2b, twinning in the case of the Cu Kβ experiment caused complications; nonetheless, a similar signal-to-noise ratio was obtained.

The observed signal-to-noise ratios do not at all resemble the ratio of raw intensities of both wavelengths of 1:8 in favour of Cu Kα. This is due to the lower elemental absorption for each element present (C, N, O, Zn, Cl or I). This leads to lower absorption, thus higher relative intensities, and we generally observed lower noise for Cu Kβ relative to the Cu Kα experiments. Consequently, the absorption coefficients are significantly lower when using Cu Kβ: throughout the measurements a 25% lower absorption coefficient was calculated. Especially for the sponge crystals containing iodine, a decrease from ∼20 mm⁻¹ in absorption coefficient for Cu Kα to ∼15 mm⁻¹ for Cu Kβ was observed for the data collection which is also beneficial for the experiment times. Cu Kβ performace is enhanced when stronger absorbing elements are present.

Another advantage of lower absorption is the less-frequent occurrence of absorption-related processes such as radiation damage. Since absorption is associated with strong electronic excitation, the spontaneous formation of radicals can lead to local crystal defects, further decreasing the overall quality of the data (Christensen et al., 2019; Garman, 2010). However, to what extent this was the case in the experiments performed for this work can only be described qualitatively: two crystals with the composition of 3 were both exposed for 2 h at 100 K in a static position at each wavelength. Only the crystal irradiated with Cu Kα underwent a significant change in colour from colourless to a dark green. In contrast, the crystal exposed to Cu Kβ remained colourless.

In terms of reflection statistics, the shorter Cu Kβ wavelength gave 23 to 38% additional unique data and up to 163% additional total data. Figs. 1(a)–1(c) show that these additional data for measurement 1b originate from the weak, high-resolution regime, mainly between 0.80 and 0.72 Å resolution. In this domain, the crystals visibly approached their physical resolution limit of diffraction.

Data with a resolution higher than 0.80 Å cannot be obtained with Cu Kα. Although these high-resolution reflections are of low intensity for Cu Kβ, they contribute strongly to the overall model and to the standard uncertainties. Thus, these reflections helped, for example, to model disorder, where this disorder was not obvious from lower-resolution data and benefited atomic parameters such as bond distances.

For the iodide species, the additional data were also obtained in the high signal-to-noise ratio range. We observed more and surprisingly stronger reflections for Cu Kβ than for Cu Kα (Figs. S2 and S3 of the supporting information). Notably, in both cases, additional unique data for Cu Kβ are collected from about 0.80 Å to full resolution, outside the physical limit of Cu Kα [Fig. 1(a)]. The additional total data are evenly obtained over the full range of resolution [Fig. 1(b)]. Since more total data can be obtained in the Cu Kβ experiments, the longer measurements are used more efficiently in terms of time. In combination with the lower absorption already mentioned, this also helps to avoid radiation damage, as more reflections are obtained with a fixed dose of radiation, and is beneficial for obtaining sufficient redundancy.

Furthermore, the arbitrarily chosen high-resolution reflection in measurement 1 [Fig. 1 (d)] shows that peak-splitting for the respective Cu Kα_1,2 lines is pronounced in the Cu Kα experiment. In the corresponding Cu Kβ_1,3 experiment, no peak-splitting was observed. This proves to be beneficial to the data processing, where integration masks do not have to take this resolution-dependent peak-splitting into account. The signal-to-noise ratio of a single Cu Kβ Gaussian profile shows relative improvement compared with the partially separated 2:1 profile of Cu Kα. All these advantages for Cu Kβ result in better quality parameters and models.

Throughout the measurements, the lowest R₁ and wR₂ values were obtained in the Cu Kβ datasets. There is an overall better agreement of the observed and calculated structure factors, including atomic displacement parameters as well as atomic occupancies in the data collected with Cu Kβ. This is despite R₁ favouring strong data and despite prominent twinning being present in the case of the Cu Kβ crystal in measurement 2b. It is also only in this pair of comparison measurements where the Cu Kα experiment has a better C—C bond precision (Cu Kα: 0.025 Å, Cu Kβ: 0.031 Å). In the other experiments, the models obtained with Cu Kβ were significantly more accurate (1 – Cu Kα: 0.010 Å, Cu Kβ: 0.006 Å; 3 – Cu Kα: 0.027 Å, Cu Kβ: 0.019 Å). This was the case even though generally fewer restraints had to be applied to the models using Cu Kβ.

The more accurate atomic parameters as well as less absorption result in an astonishing difference in the residual density maps (Figs. 2, S4 and S5). The models obtained with Cu Kβ show a much cleaner map inside the cavity of the sponge scaffolds and significantly less absorption artefacts around the bound halides. Most prominently, Cu Kβ shows some diffuse residual density around the transition metal. This can be attributed to the independent atom model (IAM) used in crystallography, which does not account for non-spherical density distribution. This aspherical density would be expected when describing transition metal bonding and signals rather the limits of the IAM (Capelli et al., 2014; Kleemiss et al., 2021).

Figure 2 Residual electron density map (iso value: 0.5 e Å^−3) for measurement 1: (a) Cu Kα and (b) Cu Kβ measurements with the sponge scaffold, analyte and solvent in ball and stick representation along the b direction. Hydrogen atoms have been omitted for clarity.

The cleaner residual electron density maps can be attributed to the fact that the additional data for Cu Kβ led to an improved assignment of the obtained electron density. This results in more accurate and freely refined occupancies (Fig. S6), fewer restraints on atomic parameters, and no constraints.

For measurement 1, disordered solvent positions could be located from the residual density map of the Cu Kβ datasets, which were not recognisable from the Cu Kα data. Assignment of remarkably low 0.16 units of solvent was possible at a position shared with another 0.30 units of solvent and 0.50 units of testing analyte Me-Daid. These could be refined without constraints on their occupational parameters. In every Cu Kα measurement, the typically disordered ZnX₂ unit had to be refined with constrained atomic displacement parameters. For comparison, only soft atomic displacement parameter restraints had to be applied for the respective disorder in every corresponding Cu Kβ dataset.

Effects of this kind lead to a certain `auto-acceleration'. A more defined electron density map yields better modelled atomic parameters, which then allows for better resolution of the residual density map. This is the main reason why the datasets employing Cu Kβ yield superior models.

3. Conclusions

The use of Cu Kβ radiation for the determination of crystalline sponges has unquestionably resulted in better structures compared with using the `standard' Cu Kα radiation. The effect of the lower output intensity of Cu Kβ compared with Cu Kα is easily compensated by yielding more data (at the same resolution), higher overall resolution, less absorption and the absence of high-resolution peak-splitting. The best reliability parameters were obtained in the Cu Kβ experiments for every comparison experiment performed. Bond lengths were determined more accurately when using Cu Kβ. The allocation and refinement of solvent positions is better, and more positions can be unambiguously determined in the experiments performed using Cu Kβ. The improved models allow for a better localization in the Fourier map, leading to fewer restraints and constraints on atomic parameters. Free refinement of occupancies, of both the sponge host and the guest molecules, is achieved for the Cu Kβ data. Most significantly, this resulted in cleaner residual electron density maps for all Cu Kβ experiments.

In total, this will give a decisive advantage for the CS method, where unknown, mostly organic, analytes must be carefully deduced from the residual electron density map. Absorption artefacts around halides, which are complicated to deal with, are significantly reduced by the shorter wavelength. Disorder and partially occupied sites can be modelled better against data obtained with Cu Kβ. Theoretically, one could expect these advantages to be even more pronounced when Mo Kα radiation is used, as it inherits an even higher possible resolution. However, because of their diffuse content and large unit cells, crystalline sponges and other MOFs tend to have a restricting physical diffraction limit. Additionally, the output intensity of an Mo source is lower than for both copper wavelengths. Zinc, the common heavy element in all Fujita-type sponge crystals, absorbs the least for Cu Kβ, even compared with Mo Kα, as Zn is in the `sweet spot' of absorption for Cu Kβ. These considerations for a comparison to Mo Kα as well as the advantages of Cu Kβ for absolute structure determination of chiral guests will be subjects of our future studies.

For many problems concerning the crystallography of sponge crystals, Cu Kβ radiation has shown substantial improvements. These might be subtle, but game-changing enhancements that a structure may need to become publishable.

4. Related literature

For further literature related to the supporting information, see Bourhis et al. (2015), Sheldrick (2015a,b) and Spedicato et al. (2003).

Supporting information

Computing details

Data collection: CrysAlis PRO 1.171.41.47a (Rigaku OD, 2019) for alpha_me-daid_zncl2, beta_me-daid_zncl2, alpha_me-daid_zni2, alpha_cyc_zni2, beta_cyc_zni2; CrysAlis PRO 1.171.41.84a (Rigaku OD, 2020) for beta_me-daid_zni2. Cell refinement: CrysAlis PRO 1.171.41.47a (Rigaku OD, 2019) for alpha_me-daid_zncl2, beta_me-daid_zncl2, alpha_me-daid_zni2, alpha_cyc_zni2, beta_cyc_zni2; CrysAlis PRO 1.171.41.84a (Rigaku OD, 2020) for beta_me-daid_zni2. Data reduction: CrysAlis PRO 1.171.41.47a (Rigaku OD, 2019) for alpha_me-daid_zncl2, beta_me-daid_zncl2, alpha_me-daid_zni2, alpha_cyc_zni2, beta_cyc_zni2; CrysAlis PRO 1.171.41.84a (Rigaku OD, 2020) for beta_me-daid_zni2. Program(s) used to solve structure: SHELXT 2018/2 (Sheldrick, 2018) for alpha_me-daid_zncl2, beta_me-daid_zncl2, alpha_me-daid_zni2; SHELXT (Sheldrick, 2015) for alpha_cyc_zni2, beta_cyc_zni2. Program(s) used to refine structure: SHELXL 2018/3 (Sheldrick, 2015) for alpha_me-daid_zncl2, alpha_me-daid_zni2, alpha_cyc_zni2; SHELXL 2016/6 (Sheldrick, 2015) for beta_me-daid_zncl2, beta_me-daid_zni2, beta_cyc_zni2. For all structures, molecular graphics: Olex2 1.5-alpha (Dolomanov et al., 2009); software used to prepare material for publication: Olex2 1.5-alpha (Dolomanov et al., 2009).

(alpha_me-daid_zncl2)

Crystal data

C36H24Cl6N12Zn3·C17H14O4·2.037(C6H12)·0.333(C6H9)·0.189(C6H6)	F(000) = 6288
Mr = 1530.54	Dx = 1.356 Mg m^−3
Monoclinic, C2/c	Cu Kα radiation, λ = 1.54184 Å
a = 33.3132 (5) Å	Cell parameters from 15980 reflections
b = 14.4948 (2) Å	θ = 3.5–73.8°
c = 31.7714 (5) Å	µ = 3.51 mm^−1
β = 102.245 (2)°	T = 100 K
V = 14992.4 (4) Å^3	Prism, clear colourless
Z = 8	0.12 × 0.1 × 0.09 mm

Data collection

SuperNova, TitanS2 diffractometer	14931 independent reflections
Radiation source: micro-focus sealed X-ray tube	12241 reflections with I > 2σ(I)
Detector resolution: 4.1818 pixels mm^-1	Rint = 0.042
ω scans	θmax = 73.7°, θmin = 2.7°
Absorption correction: gaussian CrysAlisPro 1.171.41.47a (Rigaku Oxford Diffraction, 2019) Numerical absorption correction based on gaussian integration over a multifaceted crystal model Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.	h = −40→41
Tmin = 0.673, Tmax = 0.779	k = −17→17
47323 measured reflections	l = −37→39

Refinement

Refinement on F^2	284 restraints
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.086	H-atom parameters constrained
wR(F^2) = 0.235	w = 1/[σ^2(Fo^2) + (0.0526P)^2 + 327.9591P] where P = (Fo^2 + 2Fc^2)/3
S = 1.09	(Δ/σ)max = 0.002
14931 reflections	Δρmax = 1.21 e Å^−3
1278 parameters	Δρmin = −0.69 e Å^−3

Special details

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

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

	x	y	z	Uiso*/Ueq	Occ. (<1)
Zn01	−0.38328 (3)	0.12575 (6)	−0.44220 (3)	0.0300 (2)
Zn02	−0.58188 (3)	−0.63338 (6)	−0.59386 (3)	0.0307 (2)
Zn03	−0.69895 (5)	−0.14531 (9)	−0.29068 (6)	0.0360 (3)	0.940 (5)
Cl04	−0.36247 (5)	0.11394 (13)	−0.50351 (6)	0.0404 (4)
Cl05	−0.39704 (6)	0.25467 (11)	−0.41046 (6)	0.0475 (5)
Cl06	−0.52387 (6)	−0.65640 (14)	−0.61538 (6)	0.0473 (5)
Cl07	−0.61801 (7)	−0.74318 (12)	−0.57082 (6)	0.0491 (5)
Cl08	−0.66646 (10)	−0.18271 (15)	−0.22489 (8)	0.0560 (7)	0.940 (5)
Cl09	−0.75875 (7)	−0.20142 (16)	−0.32390 (10)	0.0550 (7)	0.940 (5)
N00A	−0.43308 (15)	0.0396 (4)	−0.44807 (17)	0.0292 (12)
N00B	−0.62161 (16)	0.5619 (3)	−0.14150 (16)	0.0251 (11)
N00C	−0.58250 (16)	−0.2880 (4)	−0.43934 (17)	0.0303 (12)
N00D	−0.70371 (18)	−0.0048 (4)	−0.28953 (19)	0.0320 (12)
N00E	−0.74237 (16)	0.3286 (4)	−0.31337 (17)	0.0274 (11)
N00F	−0.84084 (16)	0.5573 (4)	−0.39651 (18)	0.0317 (12)
N00G	−0.72424 (16)	0.4691 (3)	−0.27504 (17)	0.0282 (12)
N00H	−0.68843 (16)	0.3302 (3)	−0.25130 (17)	0.0273 (11)
N00I	−0.54794 (15)	−0.1486 (4)	−0.41446 (17)	0.0282 (11)
N00J	−0.57010 (19)	−0.5313 (4)	−0.54760 (17)	0.0343 (13)
N00K	−0.65972 (18)	−0.1680 (4)	−0.33147 (19)	0.0344 (13)
N00L	−0.52934 (16)	−0.2313 (4)	−0.47189 (17)	0.0282 (11)
C00M	−0.70975 (18)	0.1865 (4)	−0.2864 (2)	0.0243 (12)
C00N	−0.64664 (19)	0.6095 (4)	−0.1727 (2)	0.0267 (13)
H00N	−0.647388	0.674828	−0.170761	0.032*
C00O	−0.57660 (19)	−0.2129 (5)	−0.4141 (2)	0.0287 (14)
C00P	−0.5337 (2)	−0.3955 (4)	−0.5201 (2)	0.0316 (15)
H00P	−0.511449	−0.354403	−0.520018	0.038*
C00Q	−0.71315 (18)	0.2870 (4)	−0.2832 (2)	0.0250 (12)
C00R	−0.74654 (19)	0.4198 (4)	−0.3072 (2)	0.0270 (13)
C00S	−0.62123 (19)	0.4698 (4)	−0.1438 (2)	0.0309 (14)
H00S	−0.603851	0.436069	−0.121492	0.037*
C00T	−0.69561 (19)	0.4208 (4)	−0.2477 (2)	0.0269 (13)
C00U	−0.67057 (18)	0.4713 (4)	−0.2109 (2)	0.0257 (13)
C00V	−0.5574 (2)	−0.2948 (4)	−0.4669 (2)	0.0288 (14)
C00W	−0.5385 (2)	−0.4725 (4)	−0.5459 (2)	0.0331 (15)
H00W	−0.518939	−0.484611	−0.563081	0.040*
C00X	−0.64523 (19)	0.4224 (4)	−0.1775 (2)	0.0307 (15)
H00X	−0.644643	0.356870	−0.178026	0.037*
C00Y	−0.4664 (2)	−0.1022 (5)	−0.4732 (2)	0.0307 (14)
H00Y	−0.467935	−0.155028	−0.491216	0.037*
C00Z	−0.49380 (18)	−0.0907 (4)	−0.4463 (2)	0.0269 (13)
C010	−0.67144 (19)	0.5663 (4)	−0.2078 (2)	0.0276 (13)
H010	−0.688835	0.601719	−0.229430	0.033*
C011	−0.4603 (2)	0.0512 (5)	−0.4227 (2)	0.0354 (16)
H011	−0.458264	0.104709	−0.405184	0.043*
C012	−0.52578 (18)	−0.1609 (4)	−0.44416 (19)	0.0270 (13)
C013	−0.4369 (2)	−0.0349 (5)	−0.4734 (2)	0.0310 (14)
H013	−0.418491	−0.042008	−0.492321	0.037*
C014	−0.6052 (2)	−0.1990 (5)	−0.3849 (2)	0.0308 (14)
C015	−0.77901 (19)	0.4678 (4)	−0.3383 (2)	0.0287 (14)
C016	−0.83723 (19)	0.4652 (4)	−0.3969 (2)	0.0298 (14)
H016	−0.856147	0.430872	−0.417628	0.036*
C017	−0.80728 (19)	0.4183 (4)	−0.3685 (2)	0.0291 (14)
H017	−0.805897	0.352909	−0.369400	0.035*
C018	−0.4909 (2)	−0.0118 (5)	−0.4213 (2)	0.0332 (15)
H018	−0.509913	−0.001178	−0.403311	0.040*
C019	−0.7341 (2)	0.1365 (5)	−0.3190 (2)	0.0331 (15)
H019	−0.753429	0.166997	−0.340869	0.040*
C01A	−0.5613 (2)	−0.3780 (4)	−0.4944 (2)	0.0322 (15)
C01B	−0.7303 (2)	0.0418 (5)	−0.3196 (2)	0.0353 (15)
H01B	−0.747212	0.008163	−0.342344	0.042*
C01C	−0.7822 (2)	0.5628 (5)	−0.3383 (3)	0.043 (2)
H01C	−0.762986	0.598803	−0.318651	0.052*
C01D	−0.6827 (3)	0.1387 (5)	−0.2547 (2)	0.0430 (19)
H01D	−0.665845	0.170765	−0.231448	0.052*
C1	−0.8138 (2)	0.6052 (5)	−0.3675 (3)	0.0415 (19)
H1	−0.816353	0.670446	−0.366845	0.050*
C01F	−0.6807 (3)	0.0434 (5)	−0.2575 (3)	0.048 (2)
H01F	−0.662149	0.011076	−0.235672	0.058*
C01G	−0.6445 (2)	−0.2314 (6)	−0.3955 (3)	0.049 (2)
H01G	−0.653542	−0.265664	−0.421204	0.059*
C01H	−0.6709 (2)	−0.2138 (6)	−0.3682 (3)	0.048 (2)
H01H	−0.698383	−0.235644	−0.376204	0.057*
C01I	−0.5938 (3)	−0.4383 (5)	−0.4957 (3)	0.047 (2)
H01I	−0.613699	−0.427737	−0.478824	0.056*
C01J	−0.5964 (3)	−0.5152 (5)	−0.5227 (2)	0.049 (2)
H01J	−0.618089	−0.557896	−0.523165	0.059*
O1	−0.7836 (3)	0.3593 (6)	−0.4674 (3)	0.0289 (19)	0.5
C01L	−0.5940 (3)	−0.1490 (7)	−0.3477 (3)	0.062 (3)
H01L	−0.567136	−0.123598	−0.339827	0.075*
O5	−0.7547 (3)	−0.1677 (7)	−0.4347 (4)	0.041 (2)	0.5
C01N	−0.6217 (3)	−0.1357 (8)	−0.3219 (3)	0.069 (3)
H01N	−0.613191	−0.101774	−0.295979	0.083*
O	−0.7254 (3)	0.6574 (7)	−0.4359 (4)	0.044 (3)	0.5
O2	−0.6863 (3)	0.2393 (7)	−0.3836 (3)	0.040 (2)	0.5
C01T	−0.7262 (4)	0.5658 (11)	−0.4317 (6)	0.033 (3)	0.5
C01U	−0.7188 (4)	0.3728 (11)	−0.4168 (6)	0.032 (3)	0.5
C01V	−0.7885 (4)	0.0727 (9)	−0.4313 (4)	0.030 (3)	0.5
H01V	−0.812400	0.107341	−0.430079	0.037*	0.5
C01W	−0.7523 (4)	0.4144 (11)	−0.4452 (5)	0.030 (3)	0.5
C01X	−0.6917 (4)	0.5246 (11)	−0.4015 (5)	0.039 (3)	0.5
H01X	−0.670725	0.563686	−0.386173	0.046*	0.5
C01Z	−0.7566 (4)	0.5062 (9)	−0.4534 (4)	0.030 (2)	0.5
H01Z	−0.779672	0.529302	−0.473456	0.036*	0.5
C022	−0.7550 (5)	−0.0754 (10)	−0.4323 (5)	0.037 (3)	0.5
C023	−0.6887 (5)	0.4364 (12)	−0.3950 (6)	0.037 (3)	0.5
H023	−0.665621	0.413154	−0.374982	0.045*	0.5
C024	−0.7906 (4)	−0.0219 (11)	−0.4324 (5)	0.038 (3)	0.5
H024	−0.816190	−0.051758	−0.433269	0.046*	0.5
C025	−0.7190 (4)	−0.0286 (10)	−0.4318 (5)	0.035 (3)	0.5
H025	−0.694789	−0.063003	−0.432133	0.042*	0.5
C026	−0.7510 (4)	0.1204 (9)	−0.4321 (4)	0.029 (3)	0.5
C027	−0.7492 (4)	0.2222 (10)	−0.4346 (4)	0.032 (3)	0.5
C029	−0.7799 (4)	0.2660 (9)	−0.4616 (4)	0.032 (3)	0.5
H029	−0.800920	0.228711	−0.478122	0.038*	0.5
C02B	−0.7168 (4)	0.0641 (10)	−0.4307 (5)	0.034 (3)	0.5
H02B	−0.690745	0.092461	−0.428988	0.041*	0.5
C02E	−0.7150 (4)	0.2753 (10)	−0.4090 (5)	0.033 (3)	0.5
C02G	−0.7601 (5)	0.7009 (11)	−0.4635 (5)	0.045 (4)	0.5
H02A	−0.764006	0.674938	−0.492543	0.067*	0.5
H02C	−0.755179	0.767414	−0.464592	0.067*	0.5
H02D	−0.784852	0.689995	−0.452082	0.067*	0.5
C02J	−0.7928 (5)	−0.2152 (11)	−0.4410 (6)	0.051 (4)	0.5
H02E	−0.810965	−0.193202	−0.467472	0.077*	0.5
H02F	−0.805663	−0.203711	−0.416446	0.077*	0.5
H02G	−0.788090	−0.281591	−0.443368	0.077*	0.5
O3	−0.5513 (3)	0.4164 (8)	−0.1968 (4)	0.048 (3)	0.5
O6	−0.6196 (4)	0.2786 (9)	−0.2995 (4)	0.054 (3)	0.5
C3	−0.5934 (5)	0.617 (2)	−0.2630 (9)	0.048 (6)	0.5
C4	−0.5705 (6)	0.5607 (14)	−0.2292 (7)	0.042 (4)	0.5
H4	−0.552602	0.588767	−0.205320	0.050*	0.5
C5	−0.5734 (6)	0.2710 (13)	−0.2318 (7)	0.042 (4)	0.5
C6	−0.5743 (4)	0.4662 (12)	−0.2310 (5)	0.039 (3)	0.5
O4	−0.5475 (5)	−0.1114 (10)	−0.2267 (5)	0.078 (4)	0.5
O7	−0.5901 (5)	0.7046 (10)	−0.2640 (5)	0.072 (4)	0.5
C11	−0.6186 (8)	0.5718 (16)	−0.2970 (7)	0.061 (6)	0.5
H11	−0.634368	0.606800	−0.319996	0.073*	0.5
C14	−0.5992 (4)	0.3197 (12)	−0.2687 (5)	0.044 (4)	0.5
C16	−0.5520 (5)	0.3235 (12)	−0.1996 (5)	0.048 (4)	0.5
H16	−0.535501	0.291195	−0.176121	0.058*	0.5
C17	−0.5986 (5)	0.4182 (13)	−0.2660 (5)	0.048 (4)	0.5
C18	−0.6213 (6)	0.4790 (14)	−0.2982 (5)	0.052 (4)	0.5
H18	−0.639425	0.451859	−0.322126	0.062*	0.5
C20	−0.5711 (4)	0.1691 (6)	−0.2299 (4)	0.054 (4)	0.5
C15	−0.5722 (4)	0.1216 (8)	−0.1921 (3)	0.060 (4)	0.5
H15	−0.577869	0.153752	−0.167988	0.072*	0.5
C24	−0.5649 (4)	0.0271 (8)	−0.1897 (3)	0.065 (4)	0.5
H24	−0.565648	−0.005304	−0.163855	0.078*	0.5
C21	−0.5566 (5)	−0.0199 (6)	−0.2250 (4)	0.065 (4)	0.5
C8	−0.5555 (5)	0.0276 (8)	−0.2627 (3)	0.062 (4)	0.5
H8	−0.549850	−0.004589	−0.286878	0.074*	0.5
C10	−0.5628 (5)	0.1220 (8)	−0.2652 (3)	0.061 (4)	0.5
H10	−0.562071	0.154467	−0.291011	0.073*	0.5
C2	−0.5457 (6)	0.1918 (15)	−0.4025 (7)	0.066 (6)	0.497 (12)
H2A	−0.531599	0.176666	−0.426089	0.080*	0.497 (12)
H2B	−0.530512	0.161487	−0.375924	0.080*	0.497 (12)
C26	−0.5649 (8)	−0.2467 (14)	−0.2281 (9)	0.087 (8)	0.5
H26A	−0.569496	−0.272612	−0.200964	0.130*	0.5
H26B	−0.572284	−0.181199	−0.229687	0.130*	0.5
H26C	−0.535890	−0.253517	−0.229206	0.130*	0.5
C7	−0.6137 (6)	0.2061 (16)	−0.4516 (6)	0.059 (5)	0.497 (12)
H7A	−0.602267	0.193824	−0.477429	0.071*	0.497 (12)
H7B	−0.642185	0.182498	−0.457274	0.071*	0.497 (12)
C9	−0.5452 (7)	0.2951 (14)	−0.3958 (6)	0.062 (6)	0.497 (12)
H9A	−0.516459	0.317479	−0.390861	0.074*	0.497 (12)
H9B	−0.556009	0.309510	−0.369913	0.074*	0.497 (12)
C12	−0.6139 (5)	0.3038 (15)	−0.4440 (6)	0.056 (5)	0.497 (12)
H12A	−0.626844	0.315905	−0.419277	0.067*	0.497 (12)
H12B	−0.630644	0.334482	−0.469617	0.067*	0.497 (12)
C13	−0.5882 (7)	0.1558 (17)	−0.4132 (6)	0.066 (6)	0.497 (12)
H13A	−0.601046	0.163243	−0.388083	0.079*	0.497 (12)
H13B	−0.587571	0.089108	−0.419840	0.079*	0.497 (12)
C19	−0.5709 (7)	0.3451 (13)	−0.4347 (6)	0.054 (5)	0.497 (12)
H19A	−0.572219	0.411812	−0.428411	0.065*	0.497 (12)
H19B	−0.558254	0.337660	−0.460025	0.065*	0.497 (12)
C23	−0.6752 (7)	0.132 (2)	−0.4020 (8)	0.071 (7)	0.425 (11)
H23A	−0.702261	0.111078	−0.397515	0.085*	0.425 (11)
H23B	−0.671905	0.198249	−0.393803	0.085*	0.425 (11)
C29	−0.5970 (7)	0.0987 (18)	−0.4282 (7)	0.053 (5)	0.425 (11)
H29A	−0.598791	0.033520	−0.437746	0.064*	0.425 (11)
H29B	−0.570330	0.123399	−0.432257	0.064*	0.425 (11)
C35	−0.5798 (8)	0.393 (2)	−0.4045 (10)	0.071 (7)	0.395 (11)
H35A	−0.601738	0.410683	−0.429285	0.085*	0.395 (11)
H35B	−0.591892	0.350811	−0.385892	0.085*	0.395 (11)
C33	−0.5289 (10)	0.451 (2)	−0.3420 (10)	0.083 (8)	0.395 (11)
H33A	−0.540349	0.415199	−0.320765	0.099*	0.395 (11)
H33B	−0.516886	0.508422	−0.327913	0.099*	0.395 (11)
C27	−0.6313 (8)	0.1526 (17)	−0.4563 (7)	0.059 (6)	0.425 (11)
H27A	−0.630762	0.142760	−0.486986	0.071*	0.425 (11)
H27B	−0.627558	0.219267	−0.449922	0.071*	0.425 (11)
C30	−0.5460 (9)	0.342 (3)	−0.4207 (13)	0.080 (8)	0.395 (11)
H30A	−0.557581	0.287085	−0.437257	0.096*	0.395 (11)
H30B	−0.534580	0.383243	−0.440161	0.096*	0.395 (11)
C34	−0.5632 (10)	0.475 (2)	−0.3800 (9)	0.077 (8)	0.395 (11)
H34A	−0.585562	0.506624	−0.369388	0.092*	0.395 (11)
H34B	−0.552694	0.518464	−0.399195	0.092*	0.395 (11)
C31	−0.5121 (9)	0.313 (2)	−0.3835 (11)	0.082 (8)	0.395 (11)
H31A	−0.522930	0.267430	−0.365620	0.099*	0.395 (11)
H31B	−0.489785	0.283400	−0.394783	0.099*	0.395 (11)
C25	−0.6402 (7)	0.0741 (17)	−0.3741 (6)	0.059 (6)	0.425 (11)
H25A	−0.640799	0.081975	−0.343288	0.071*	0.425 (11)
H25B	−0.644880	0.008017	−0.381377	0.071*	0.425 (11)
C28	−0.5978 (7)	0.1021 (17)	−0.3812 (7)	0.058 (6)	0.425 (11)
H28A	−0.591242	0.165438	−0.370111	0.069*	0.425 (11)
H28B	−0.576688	0.059874	−0.365003	0.069*	0.425 (11)
C22	−0.6726 (7)	0.120 (2)	−0.4474 (9)	0.085 (9)	0.425 (11)
H22A	−0.695105	0.155276	−0.465964	0.102*	0.425 (11)
H22B	−0.676589	0.054064	−0.455156	0.102*	0.425 (11)
C32	−0.4950 (8)	0.394 (2)	−0.3560 (8)	0.067 (7)	0.395 (11)
H32A	−0.479641	0.434242	−0.372343	0.080*	0.395 (11)
H32B	−0.475433	0.371740	−0.330088	0.080*	0.395 (11)
C37	−0.5412 (8)	0.086 (2)	−0.2024 (8)	0.078 (6)	0.426 (10)
H37A	−0.512467	0.108336	−0.197871	0.094*	0.426 (10)
H37B	−0.543071	0.042734	−0.178869	0.094*	0.426 (10)
C40	−0.5828 (9)	0.185 (2)	−0.2811 (9)	0.080 (7)	0.426 (10)
H40A	−0.581232	0.230170	−0.304041	0.096*	0.426 (10)
H40B	−0.611500	0.162612	−0.285535	0.096*	0.426 (10)
C41	−0.5539 (10)	0.1035 (19)	−0.2836 (8)	0.074 (7)	0.426 (10)
H41A	−0.525978	0.126728	−0.283752	0.089*	0.426 (10)
H41B	−0.563866	0.068604	−0.310607	0.089*	0.426 (10)
C38	−0.5708 (9)	0.171 (2)	−0.2008 (10)	0.078 (7)	0.426 (10)
H38A	−0.599041	0.149115	−0.201448	0.093*	0.426 (10)
H38B	−0.561305	0.206703	−0.173911	0.093*	0.426 (10)
C36	−0.5524 (11)	0.039 (2)	−0.2440 (9)	0.085 (7)	0.426 (10)
H36A	−0.579729	0.009805	−0.246367	0.101*	0.426 (10)
H36B	−0.532321	−0.011081	−0.244830	0.101*	0.426 (10)
C39	−0.5708 (13)	0.230 (3)	−0.2379 (12)	0.082 (8)	0.426 (10)
H39A	−0.542846	0.256417	−0.235124	0.098*	0.426 (10)
H39B	−0.589723	0.282565	−0.236986	0.098*	0.426 (10)
C42	−0.5463 (9)	−0.1650 (16)	−0.1896 (8)	0.091 (8)	0.5
H42A	−0.541715	−0.229772	−0.195988	0.137*	0.5
H42B	−0.572550	−0.159140	−0.180474	0.137*	0.5
H42C	−0.523996	−0.143390	−0.166465	0.137*	0.5
C45	−0.5786 (10)	0.554 (3)	−0.3335 (11)	0.059 (4)	0.295 (12)
H45A	−0.558656	0.601149	−0.338971	0.071*	0.295 (12)
H45B	−0.594416	0.531815	−0.361540	0.071*	0.295 (12)
C44	−0.5546 (10)	0.469 (3)	−0.3058 (11)	0.059 (4)	0.295 (12)
H44A	−0.574465	0.420791	−0.302186	0.071*	0.295 (12)
H44B	−0.534518	0.442377	−0.321224	0.071*	0.295 (12)
C43	−0.5332 (9)	0.504 (3)	−0.2634 (10)	0.059 (4)	0.295 (12)
H43A	−0.513661	0.553303	−0.267115	0.071*	0.295 (12)
H43B	−0.517555	0.453470	−0.246542	0.071*	0.295 (12)
C46	−0.5641 (15)	0.542 (4)	−0.2398 (16)	0.059 (4)	0.295 (12)
H46A	−0.586006	0.495588	−0.239528	0.071*	0.295 (12)
H46B	−0.550723	0.556257	−0.209660	0.071*	0.295 (12)
C48	−0.5811 (16)	0.623 (5)	−0.262 (2)	0.059 (4)	0.295 (12)
H48A	−0.558708	0.665514	−0.265019	0.071*	0.295 (12)
H48B	−0.598603	0.654796	−0.244663	0.071*	0.295 (12)
C47	−0.6075 (12)	0.597 (3)	−0.3074 (14)	0.059 (4)	0.295 (12)
H47A	−0.629042	0.551611	−0.304330	0.071*	0.295 (12)
H47B	−0.620899	0.652166	−0.322078	0.071*	0.295 (12)
C53	−0.7068 (11)	0.566 (2)	−0.4537 (11)	0.068 (7)	0.3333
H53	−0.688226	0.615900	−0.453211	0.082*	0.3333
C54	−0.7273 (13)	0.522 (3)	−0.4908 (14)	0.097 (11)	0.3333
H54	−0.745439	0.551793	−0.513932	0.117*	0.3333
C52	−0.7175 (16)	0.526 (3)	−0.4154 (13)	0.083 (9)	0.3333
H52	−0.730379	0.559359	−0.396177	0.099*	0.3333
C50	−0.7318 (16)	0.379 (3)	−0.4466 (16)	0.099 (11)	0.3333
H50A	−0.760594	0.397474	−0.447665	0.118*	0.3333
H50B	−0.729996	0.311067	−0.445310	0.118*	0.3333
C49	−0.7167 (14)	0.418 (3)	−0.4898 (15)	0.105 (11)	0.3333
H49A	−0.686862	0.408016	−0.487185	0.126*	0.3333
H49B	−0.731743	0.386206	−0.516142	0.126*	0.3333
C51	−0.7051 (14)	0.419 (3)	−0.4093 (11)	0.072 (9)	0.3333
H51A	−0.675810	0.409129	−0.409741	0.087*	0.3333
H51B	−0.710886	0.393883	−0.382240	0.087*	0.3333
Zn	−0.7039 (10)	−0.1433 (19)	−0.3052 (9)	0.0360 (3)	0.060 (5)
Cl	−0.7641 (12)	−0.172 (3)	−0.3511 (17)	0.0550 (7)	0.060 (5)
Cl1	−0.6889 (17)	−0.205 (3)	−0.2428 (14)	0.0560 (7)	0.060 (5)
C59	−0.550 (2)	0.633 (3)	−0.283 (2)	0.082 (14)	0.189 (15)
H59	−0.524639	0.666402	−0.276076	0.099*	0.189 (15)
C58	−0.571 (2)	0.613 (4)	−0.323 (2)	0.082 (14)	0.189 (15)
H58	−0.583551	0.657458	−0.344011	0.098*	0.189 (15)
C60	−0.574 (4)	0.591 (5)	−0.249 (3)	0.085 (14)	0.189 (15)
C56	−0.571 (3)	0.477 (4)	−0.256 (3)	0.087 (14)	0.189 (15)
H56A	−0.542666	0.455864	−0.250380	0.105*	0.189 (15)
H56B	−0.585754	0.445090	−0.235523	0.105*	0.189 (15)
C57	−0.593 (3)	0.461 (4)	−0.301 (2)	0.092 (14)	0.189 (15)
H57	−0.616806	0.424474	−0.310023	0.110*	0.189 (15)
C55	−0.572 (3)	0.507 (4)	−0.329 (2)	0.087 (14)	0.189 (15)
H55	−0.560637	0.476097	−0.350139	0.104*	0.189 (15)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Zn01	0.0258 (4)	0.0191 (4)	0.0359 (5)	0.0007 (3)	−0.0139 (3)	−0.0019 (3)
Zn02	0.0420 (5)	0.0190 (4)	0.0240 (4)	0.0026 (4)	−0.0095 (4)	−0.0018 (3)
Zn03	0.0493 (7)	0.0153 (4)	0.0453 (9)	−0.0012 (4)	0.0143 (7)	−0.0018 (6)
Cl04	0.0315 (8)	0.0410 (10)	0.0439 (9)	−0.0028 (7)	−0.0026 (7)	0.0099 (7)
Cl05	0.0561 (11)	0.0211 (8)	0.0502 (10)	0.0113 (7)	−0.0227 (8)	−0.0087 (7)
Cl06	0.0408 (9)	0.0440 (10)	0.0486 (10)	0.0168 (8)	−0.0093 (8)	−0.0059 (8)
Cl07	0.0755 (13)	0.0244 (8)	0.0416 (10)	−0.0126 (8)	−0.0006 (9)	0.0015 (7)
Cl08	0.098 (2)	0.0284 (10)	0.0435 (13)	0.0221 (12)	0.0190 (13)	0.0121 (9)
Cl09	0.0479 (11)	0.0340 (11)	0.087 (2)	−0.0146 (9)	0.0233 (12)	−0.0235 (12)
N00A	0.023 (2)	0.028 (3)	0.030 (3)	0.002 (2)	−0.010 (2)	−0.004 (2)
N00B	0.028 (3)	0.018 (2)	0.026 (3)	0.001 (2)	−0.002 (2)	0.002 (2)
N00C	0.031 (3)	0.024 (3)	0.029 (3)	0.000 (2)	−0.008 (2)	−0.004 (2)
N00D	0.039 (3)	0.015 (3)	0.039 (3)	−0.005 (2)	0.002 (2)	−0.002 (2)
N00E	0.026 (3)	0.018 (3)	0.033 (3)	0.002 (2)	−0.006 (2)	0.000 (2)
N00F	0.028 (3)	0.020 (3)	0.038 (3)	−0.002 (2)	−0.012 (2)	−0.007 (2)
N00G	0.029 (3)	0.015 (2)	0.032 (3)	0.000 (2)	−0.013 (2)	0.002 (2)
N00H	0.025 (2)	0.015 (2)	0.036 (3)	−0.003 (2)	−0.008 (2)	0.001 (2)
N00I	0.022 (2)	0.030 (3)	0.027 (3)	0.000 (2)	−0.006 (2)	−0.004 (2)
N00J	0.052 (3)	0.022 (3)	0.021 (3)	−0.004 (2)	−0.008 (2)	−0.001 (2)
N00K	0.038 (3)	0.027 (3)	0.037 (3)	−0.005 (2)	0.004 (2)	−0.003 (2)
N00L	0.032 (3)	0.022 (3)	0.027 (3)	0.000 (2)	−0.003 (2)	−0.005 (2)
C00M	0.025 (3)	0.014 (3)	0.030 (3)	0.000 (2)	0.000 (2)	0.001 (2)
C00N	0.028 (3)	0.014 (3)	0.034 (3)	−0.002 (2)	−0.005 (3)	0.006 (2)
C00O	0.026 (3)	0.027 (3)	0.026 (3)	0.003 (3)	−0.008 (2)	−0.003 (3)
C00P	0.028 (3)	0.019 (3)	0.039 (4)	0.001 (2)	−0.010 (3)	−0.007 (3)
C00Q	0.022 (3)	0.021 (3)	0.028 (3)	0.000 (2)	−0.003 (2)	0.002 (2)
C00R	0.025 (3)	0.016 (3)	0.035 (3)	−0.004 (2)	−0.006 (3)	0.000 (2)
C00S	0.027 (3)	0.023 (3)	0.034 (3)	−0.001 (3)	−0.014 (3)	0.006 (3)
C00T	0.025 (3)	0.019 (3)	0.031 (3)	−0.001 (2)	−0.008 (2)	0.001 (2)
C00U	0.022 (3)	0.019 (3)	0.030 (3)	0.000 (2)	−0.009 (2)	0.003 (2)
C00V	0.032 (3)	0.023 (3)	0.024 (3)	0.004 (3)	−0.010 (2)	−0.005 (2)
C00W	0.033 (3)	0.021 (3)	0.036 (4)	0.004 (3)	−0.013 (3)	−0.006 (3)
C00X	0.031 (3)	0.009 (3)	0.042 (4)	0.001 (2)	−0.017 (3)	0.004 (2)
C00Y	0.033 (3)	0.027 (3)	0.026 (3)	0.002 (3)	−0.007 (3)	−0.005 (3)
C00Z	0.021 (3)	0.027 (3)	0.026 (3)	0.004 (2)	−0.010 (2)	−0.004 (2)
C010	0.029 (3)	0.018 (3)	0.030 (3)	0.002 (2)	−0.005 (3)	0.000 (2)
C011	0.034 (3)	0.024 (3)	0.043 (4)	0.004 (3)	−0.005 (3)	−0.010 (3)
C012	0.026 (3)	0.023 (3)	0.025 (3)	0.002 (2)	−0.011 (2)	−0.006 (2)
C013	0.028 (3)	0.028 (3)	0.034 (3)	0.000 (3)	0.000 (3)	−0.008 (3)
C014	0.033 (3)	0.025 (3)	0.029 (3)	0.002 (3)	−0.003 (3)	−0.003 (3)
C015	0.025 (3)	0.020 (3)	0.031 (3)	0.001 (2)	−0.016 (3)	−0.001 (2)
C016	0.030 (3)	0.017 (3)	0.034 (3)	−0.001 (2)	−0.011 (3)	−0.004 (2)
C017	0.031 (3)	0.017 (3)	0.033 (3)	−0.004 (2)	−0.008 (3)	−0.001 (2)
C018	0.032 (3)	0.026 (3)	0.039 (4)	−0.002 (3)	0.001 (3)	−0.007 (3)
C019	0.030 (3)	0.023 (3)	0.041 (4)	0.002 (3)	−0.005 (3)	−0.002 (3)
C01A	0.040 (4)	0.022 (3)	0.025 (3)	0.001 (3)	−0.015 (3)	−0.001 (2)
C01B	0.034 (3)	0.022 (3)	0.043 (4)	0.000 (3)	−0.006 (3)	−0.005 (3)
C01C	0.036 (4)	0.019 (3)	0.058 (5)	−0.002 (3)	−0.027 (3)	−0.006 (3)
C01D	0.061 (5)	0.019 (3)	0.037 (4)	0.005 (3)	−0.018 (3)	−0.003 (3)
C1	0.039 (4)	0.016 (3)	0.055 (5)	−0.003 (3)	−0.022 (3)	−0.009 (3)
C01F	0.072 (5)	0.016 (3)	0.042 (4)	0.003 (3)	−0.023 (4)	0.002 (3)
C01G	0.030 (4)	0.066 (6)	0.046 (4)	−0.005 (4)	−0.002 (3)	−0.029 (4)
C01H	0.029 (4)	0.058 (5)	0.053 (5)	−0.004 (3)	0.002 (3)	−0.021 (4)
C01I	0.069 (5)	0.035 (4)	0.040 (4)	−0.020 (4)	0.018 (4)	−0.016 (3)
C01J	0.078 (6)	0.030 (4)	0.039 (4)	−0.030 (4)	0.012 (4)	−0.014 (3)
O1	0.033 (5)	0.022 (4)	0.031 (5)	−0.007 (4)	0.004 (4)	−0.001 (4)
C01L	0.049 (5)	0.085 (7)	0.056 (5)	−0.037 (5)	0.018 (4)	−0.035 (5)
O5	0.042 (6)	0.026 (5)	0.055 (6)	−0.008 (4)	0.009 (5)	−0.009 (4)
C01N	0.062 (6)	0.094 (8)	0.057 (5)	−0.039 (6)	0.024 (5)	−0.044 (6)
O	0.029 (5)	0.030 (5)	0.066 (7)	−0.005 (4)	−0.010 (5)	−0.007 (5)
O2	0.023 (5)	0.042 (6)	0.053 (6)	−0.007 (4)	0.003 (4)	−0.012 (5)
C01T	0.018 (5)	0.035 (6)	0.042 (6)	−0.003 (5)	−0.005 (5)	−0.010 (5)
C01U	0.020 (5)	0.034 (6)	0.040 (6)	−0.007 (5)	0.003 (5)	−0.008 (5)
C01V	0.021 (6)	0.031 (7)	0.038 (7)	−0.007 (5)	0.003 (5)	−0.001 (6)
C01W	0.016 (5)	0.036 (6)	0.038 (6)	−0.006 (5)	0.003 (4)	−0.008 (5)
C01X	0.018 (5)	0.039 (6)	0.051 (6)	−0.005 (5)	−0.012 (5)	−0.011 (5)
C01Z	0.019 (4)	0.033 (5)	0.034 (5)	−0.002 (4)	−0.001 (4)	−0.009 (5)
C022	0.042 (8)	0.036 (8)	0.034 (7)	−0.006 (6)	0.005 (6)	−0.008 (6)
C023	0.020 (5)	0.037 (6)	0.050 (7)	−0.011 (5)	−0.003 (5)	−0.013 (6)
C024	0.028 (7)	0.041 (8)	0.044 (8)	−0.019 (6)	0.005 (6)	−0.005 (6)
C025	0.037 (7)	0.032 (7)	0.040 (8)	−0.004 (6)	0.015 (6)	−0.007 (6)
C026	0.034 (7)	0.023 (6)	0.028 (6)	−0.008 (5)	0.003 (5)	−0.005 (5)
C027	0.026 (6)	0.041 (8)	0.028 (7)	−0.012 (6)	0.004 (5)	−0.013 (6)
C029	0.029 (6)	0.030 (7)	0.034 (7)	−0.010 (5)	0.000 (5)	0.002 (5)
C02B	0.030 (7)	0.037 (8)	0.037 (7)	−0.003 (6)	0.012 (6)	0.001 (6)
C02E	0.021 (6)	0.038 (8)	0.038 (7)	−0.005 (5)	0.003 (5)	−0.004 (6)
C02G	0.038 (8)	0.033 (8)	0.056 (10)	−0.006 (6)	−0.005 (7)	−0.002 (7)
C02J	0.054 (10)	0.033 (8)	0.063 (11)	−0.014 (7)	0.002 (8)	−0.005 (7)
O3	0.049 (6)	0.041 (6)	0.048 (6)	−0.002 (5)	0.002 (5)	0.005 (5)
O6	0.049 (6)	0.069 (8)	0.036 (6)	−0.001 (6)	−0.009 (5)	−0.004 (6)
C3	0.036 (11)	0.060 (13)	0.050 (11)	0.019 (11)	0.014 (11)	0.008 (9)
C4	0.034 (9)	0.032 (10)	0.059 (13)	0.012 (7)	0.007 (8)	0.006 (8)
C5	0.037 (8)	0.048 (11)	0.034 (9)	0.004 (8)	−0.009 (7)	0.011 (8)
C6	0.032 (7)	0.042 (9)	0.042 (8)	0.003 (6)	0.008 (6)	0.011 (7)
O4	0.105 (8)	0.057 (7)	0.060 (7)	−0.005 (6)	−0.009 (6)	0.004 (6)
O7	0.103 (11)	0.047 (8)	0.067 (9)	0.021 (8)	0.024 (8)	0.020 (7)
C11	0.077 (15)	0.063 (14)	0.043 (11)	0.033 (11)	0.012 (9)	0.015 (9)
C14	0.031 (7)	0.057 (10)	0.041 (8)	0.000 (7)	0.003 (6)	0.013 (7)
C16	0.046 (9)	0.045 (9)	0.045 (9)	0.002 (7)	−0.010 (7)	0.005 (7)
C17	0.040 (8)	0.068 (12)	0.035 (8)	−0.003 (8)	0.008 (6)	0.018 (8)
C18	0.054 (10)	0.070 (13)	0.032 (8)	0.018 (9)	0.011 (7)	0.005 (8)
C20	0.061 (8)	0.044 (7)	0.048 (7)	−0.014 (6)	−0.012 (6)	0.003 (6)
C15	0.071 (8)	0.046 (7)	0.048 (7)	−0.009 (7)	−0.020 (6)	0.007 (6)
C24	0.088 (8)	0.044 (7)	0.050 (7)	−0.014 (7)	−0.019 (7)	0.008 (6)
C21	0.092 (8)	0.035 (7)	0.052 (7)	−0.015 (7)	−0.020 (7)	0.003 (6)
C8	0.088 (8)	0.036 (7)	0.048 (8)	−0.011 (7)	−0.018 (7)	0.000 (6)
C10	0.072 (8)	0.048 (7)	0.050 (7)	−0.012 (7)	−0.015 (7)	0.002 (6)
C2	0.065 (12)	0.074 (14)	0.055 (11)	0.031 (11)	0.002 (9)	0.004 (10)
C26	0.098 (18)	0.031 (10)	0.13 (2)	0.001 (11)	0.011 (16)	0.024 (12)
C7	0.063 (12)	0.061 (14)	0.049 (11)	−0.011 (10)	0.004 (9)	0.007 (10)
C9	0.075 (15)	0.052 (12)	0.044 (10)	0.014 (10)	−0.020 (9)	0.004 (9)
C12	0.035 (8)	0.079 (14)	0.054 (10)	0.015 (8)	0.012 (7)	0.009 (9)
C13	0.089 (16)	0.061 (14)	0.041 (10)	0.020 (12)	−0.001 (10)	−0.001 (10)
C19	0.057 (12)	0.047 (11)	0.054 (11)	0.012 (9)	0.005 (9)	0.010 (8)
C23	0.052 (13)	0.10 (2)	0.060 (14)	−0.011 (13)	0.014 (11)	0.006 (14)
C29	0.058 (13)	0.057 (14)	0.042 (11)	0.019 (11)	0.002 (9)	0.007 (10)
C35	0.054 (13)	0.077 (16)	0.091 (17)	−0.003 (12)	0.036 (13)	0.008 (14)
C33	0.102 (19)	0.087 (18)	0.067 (15)	0.004 (16)	0.035 (14)	0.013 (14)
C27	0.090 (18)	0.045 (13)	0.042 (11)	0.034 (13)	0.015 (12)	0.004 (10)
C30	0.040 (13)	0.085 (19)	0.11 (2)	−0.001 (14)	0.013 (15)	−0.022 (17)
C34	0.102 (18)	0.073 (16)	0.069 (15)	0.017 (14)	0.049 (14)	0.015 (13)
C31	0.068 (16)	0.071 (17)	0.11 (2)	0.000 (13)	0.024 (15)	−0.027 (15)
C25	0.077 (15)	0.068 (15)	0.034 (10)	−0.018 (12)	0.011 (10)	0.001 (9)
C28	0.064 (13)	0.059 (14)	0.043 (11)	0.011 (11)	−0.004 (10)	0.011 (10)
C22	0.050 (13)	0.13 (3)	0.072 (17)	0.028 (15)	0.003 (12)	−0.013 (17)
C32	0.073 (15)	0.078 (16)	0.054 (13)	−0.009 (13)	0.024 (11)	0.011 (12)
C37	0.072 (12)	0.095 (15)	0.058 (11)	−0.017 (11)	−0.008 (10)	−0.001 (11)
C40	0.078 (13)	0.087 (14)	0.070 (12)	0.007 (12)	0.005 (11)	0.000 (12)
C41	0.090 (13)	0.067 (13)	0.055 (12)	−0.005 (11)	−0.009 (11)	−0.016 (10)
C38	0.058 (11)	0.107 (16)	0.063 (12)	−0.002 (12)	0.000 (10)	−0.004 (13)
C36	0.098 (14)	0.082 (15)	0.063 (13)	−0.016 (12)	−0.007 (12)	−0.013 (12)
C39	0.072 (13)	0.100 (17)	0.069 (13)	0.006 (15)	0.007 (11)	0.004 (15)
C42	0.122 (15)	0.055 (11)	0.075 (12)	−0.020 (11)	−0.026 (11)	0.019 (10)
C45	0.047 (7)	0.070 (8)	0.059 (7)	0.021 (6)	0.009 (6)	−0.007 (7)
C44	0.047 (7)	0.070 (8)	0.059 (7)	0.021 (6)	0.009 (6)	−0.007 (7)
C43	0.047 (7)	0.070 (8)	0.059 (7)	0.021 (6)	0.009 (6)	−0.007 (7)
C46	0.047 (7)	0.070 (8)	0.059 (7)	0.021 (6)	0.009 (6)	−0.007 (7)
C48	0.047 (7)	0.070 (8)	0.059 (7)	0.021 (6)	0.009 (6)	−0.007 (7)
C47	0.047 (7)	0.070 (8)	0.059 (7)	0.021 (6)	0.009 (6)	−0.007 (7)
C53	0.089 (19)	0.051 (15)	0.071 (17)	−0.023 (14)	0.034 (16)	−0.014 (13)
C54	0.12 (2)	0.057 (17)	0.10 (2)	−0.035 (17)	−0.006 (19)	0.021 (17)
C52	0.11 (2)	0.08 (2)	0.07 (2)	−0.01 (2)	0.044 (19)	−0.017 (17)
C50	0.11 (3)	0.08 (2)	0.10 (2)	−0.04 (2)	0.01 (2)	0.02 (2)
C49	0.10 (2)	0.10 (2)	0.11 (2)	−0.03 (2)	0.02 (2)	0.01 (2)
C51	0.08 (2)	0.10 (2)	0.042 (17)	0.01 (2)	0.018 (16)	0.009 (17)
Zn	0.0493 (7)	0.0153 (4)	0.0453 (9)	−0.0012 (4)	0.0143 (7)	−0.0018 (6)
Cl	0.0479 (11)	0.0340 (11)	0.087 (2)	−0.0146 (9)	0.0233 (12)	−0.0235 (12)
Cl1	0.098 (2)	0.0284 (10)	0.0435 (13)	0.0221 (12)	0.0190 (13)	0.0121 (9)
C59	0.14 (3)	0.028 (17)	0.09 (2)	−0.009 (19)	0.05 (2)	0.003 (17)
C58	0.15 (3)	0.025 (17)	0.08 (2)	−0.002 (19)	0.05 (2)	0.004 (17)
C60	0.14 (3)	0.04 (2)	0.09 (2)	−0.01 (2)	0.05 (2)	0.011 (19)
C56	0.14 (3)	0.045 (19)	0.09 (2)	−0.01 (2)	0.05 (2)	0.015 (19)
C57	0.15 (3)	0.040 (19)	0.10 (2)	−0.01 (2)	0.04 (2)	0.003 (18)
C55	0.15 (3)	0.039 (19)	0.09 (2)	0.00 (2)	0.05 (2)	−0.007 (18)

Geometric parameters (Å, º)

Zn01—Cl04	2.209 (2)	O7—C26^iii	1.45 (3)
Zn01—Cl05	2.2170 (19)	C11—H11	0.9500
Zn01—N00A	2.053 (5)	C11—C18	1.35 (3)
Zn01—N00F^i	2.054 (5)	C14—C17	1.43 (3)
Zn02—Cl06	2.208 (2)	C16—H16	0.9500
Zn02—Cl07	2.211 (2)	C17—C18	1.44 (2)
Zn02—N00B^ii	2.065 (5)	C18—H18	0.9500
Zn02—N00J	2.063 (5)	C20—C15	1.3900
Zn03—Cl08	2.208 (3)	C20—C10	1.3900
Zn03—Cl09	2.203 (3)	C15—H15	0.9500
Zn03—N00D	2.044 (5)	C15—C24	1.3900
Zn03—N00K	2.053 (6)	C24—H24	0.9500
N00A—C011	1.343 (9)	C24—C21	1.3900
N00A—C013	1.336 (8)	C21—C8	1.3900
N00B—C00N	1.343 (7)	C8—H8	0.9500
N00B—C00S	1.338 (8)	C8—C10	1.3900
N00C—C00O	1.342 (8)	C10—H10	0.9500
N00C—C00V	1.336 (9)	C2—H2A	0.9900
N00D—C01B	1.340 (9)	C2—H2B	0.9900
N00D—C01F	1.334 (9)	C2—C9	1.51 (3)
N00D—Zn	2.07 (3)	C2—C13	1.48 (3)
N00E—C00Q	1.355 (7)	C26—H26A	0.9800
N00E—C00R	1.347 (8)	C26—H26B	0.9800
N00F—C016	1.342 (8)	C26—H26C	0.9800
N00F—C1	1.337 (8)	C7—H7A	0.9900
N00G—C00R	1.337 (8)	C7—H7B	0.9900
N00G—C00T	1.343 (7)	C7—C12	1.44 (3)
N00H—C00Q	1.321 (8)	C7—C13	1.52 (3)
N00H—C00T	1.343 (8)	C9—H9A	0.9900
N00I—C00O	1.336 (9)	C9—H9B	0.9900
N00I—C012	1.328 (9)	C9—C19	1.53 (2)
N00J—C00W	1.347 (9)	C12—H12A	0.9900
N00J—C01J	1.319 (11)	C12—H12B	0.9900
N00K—C01H	1.326 (9)	C12—C19	1.52 (3)
N00K—C01N	1.324 (10)	C13—H13A	0.9900
N00K—Zn	1.87 (3)	C13—H13B	0.9900
N00L—C00V	1.345 (9)	C19—H19A	0.9900
N00L—C012	1.337 (8)	C19—H19B	0.9900
C00M—C00Q	1.466 (8)	C23—H23A	0.9900
C00M—C019	1.379 (9)	C23—H23B	0.9900
C00M—C01D	1.385 (9)	C23—C25	1.56 (3)
C00N—H00N	0.9500	C23—C22	1.48 (3)
C00N—C010	1.387 (8)	C29—H29A	0.9900
C00O—C014	1.478 (10)	C29—H29B	0.9900
C00P—H00P	0.9500	C29—C27	1.51 (3)
C00P—C00W	1.375 (9)	C29—C28	1.50 (3)
C00P—C01A	1.376 (10)	C35—H35A	0.9900
C00R—C015	1.476 (8)	C35—H35B	0.9900
C00S—H00S	0.9500	C35—C30	1.52 (4)
C00S—C00X	1.376 (9)	C35—C34	1.47 (4)
C00T—C00U	1.478 (8)	C33—H33A	0.9900
C00U—C00X	1.402 (8)	C33—H33B	0.9900
C00U—C010	1.381 (9)	C33—C34	1.52 (4)
C00V—C01A	1.478 (9)	C33—C32	1.54 (4)
C00W—H00W	0.9500	C27—H27A	0.9900
C00X—H00X	0.9500	C27—H27B	0.9900
C00Y—H00Y	0.9500	C27—C22	1.54 (4)
C00Y—C00Z	1.387 (10)	C30—H30A	0.9900
C00Y—C013	1.388 (9)	C30—H30B	0.9900
C00Z—C012	1.485 (9)	C30—C31	1.51 (5)
C00Z—C018	1.384 (9)	C34—H34A	0.9900
C010—H010	0.9500	C34—H34B	0.9900
C011—H011	0.9500	C31—H31A	0.9900
C011—C018	1.378 (10)	C31—H31B	0.9900
C013—H013	0.9500	C31—C32	1.50 (4)
C014—C01G	1.362 (10)	C25—H25A	0.9900
C014—C01L	1.369 (10)	C25—H25B	0.9900
C015—C017	1.391 (8)	C25—C28	1.53 (3)
C015—C01C	1.382 (9)	C28—H28A	0.9900
C016—H016	0.9500	C28—H28B	0.9900
C016—C017	1.375 (8)	C22—H22A	0.9900
C017—H017	0.9500	C22—H22B	0.9900
C018—H018	0.9500	C32—H32A	0.9900
C019—H019	0.9500	C32—H32B	0.9900
C019—C01B	1.379 (9)	C37—H37A	0.9900
C01A—C01I	1.385 (10)	C37—H37B	0.9900
C01B—H01B	0.9500	C37—C38	1.59 (4)
C01C—H01C	0.9500	C37—C36	1.47 (4)
C01C—C1	1.391 (9)	C40—H40A	0.9900
C01D—H01D	0.9500	C40—H40B	0.9900
C01D—C01F	1.387 (9)	C40—C41	1.54 (4)
C1—H1	0.9500	C40—C39	1.50 (4)
C01F—H01F	0.9500	C41—H41A	0.9900
C01G—H01G	0.9500	C41—H41B	0.9900
C01G—C01H	1.384 (11)	C41—C36	1.56 (4)
C01H—H01H	0.9500	C38—H38A	0.9900
C01I—H01I	0.9500	C38—H38B	0.9900
C01I—C01J	1.398 (10)	C38—C39	1.46 (5)
C01J—H01J	0.9500	C36—H36A	0.9900
O1—C01W	1.383 (15)	C36—H36B	0.9900
O1—C029	1.366 (16)	C39—H39A	0.9900
C01L—H01L	0.9500	C39—H39B	0.9900
C01L—C01N	1.372 (12)	C42—H42A	0.9800
O5—C022	1.340 (18)	C42—H42B	0.9800
O5—C02J	1.422 (18)	C42—H42C	0.9800
C01N—H01N	0.9500	C45—H45A	0.9900
O—C01T	1.33 (2)	C45—H45B	0.9900
O—C02G	1.440 (17)	C45—C44	1.62 (5)
O2—C02E	1.227 (17)	C45—C47	1.53 (5)
C01T—C01X	1.46 (2)	C44—H44A	0.9900
C01T—C01Z	1.396 (18)	C44—H44B	0.9900
C01U—C01W	1.41 (2)	C44—C43	1.47 (4)
C01U—C023	1.427 (19)	C43—H43A	0.9900
C01U—C02E	1.44 (2)	C43—H43B	0.9900
C01V—H01V	0.9500	C43—C46	1.50 (5)
C01V—C024	1.37 (2)	C46—H46A	0.9900
C01V—C026	1.431 (17)	C46—H46B	0.9900
C01W—C01Z	1.36 (2)	C46—C48	1.42 (8)
C01X—H01X	0.9500	C48—H48A	0.9900
C01X—C023	1.30 (2)	C48—H48B	0.9900
C01Z—H01Z	0.9500	C48—C47	1.58 (7)
C022—C024	1.42 (2)	C47—H47A	0.9900
C022—C025	1.37 (2)	C47—H47B	0.9900
C023—H023	0.9500	C53—H53	0.9500
C024—H024	0.9500	C53—C54	1.39 (5)
C025—H025	0.9500	C53—C52	1.46 (5)
C025—C02B	1.35 (2)	C54—H54	0.9500
C026—C027	1.479 (19)	C54—C49	1.55 (6)
C026—C02B	1.397 (19)	C52—H52	0.9500
C027—C029	1.348 (19)	C52—C51	1.60 (6)
C027—C02E	1.469 (17)	C50—H50A	0.9900
C029—H029	0.9500	C50—H50B	0.9900
C02B—H02B	0.9500	C50—C49	1.65 (6)
C02G—H02A	0.9800	C50—C51	1.44 (6)
C02G—H02C	0.9800	C49—H49A	0.9900
C02G—H02D	0.9800	C49—H49B	0.9900
C02J—H02E	0.9800	C51—H51A	0.9900
C02J—H02F	0.9800	C51—H51B	0.9900
C02J—H02G	0.9800	Zn—Cl	2.25 (5)
O3—C6	1.391 (18)	Zn—Cl1	2.14 (4)
O3—C16	1.35 (2)	C59—H59	0.9500
O6—C14	1.221 (19)	C59—C58	1.36 (9)
C3—C4	1.44 (3)	C59—C60	1.58 (10)
C3—O7	1.27 (4)	C58—H58	0.9500
C3—C11	1.39 (4)	C58—C55	1.56 (7)
C4—H4	0.9500	C60—C56	1.66 (9)
C4—C6	1.38 (3)	C56—H56A	0.9900
C5—C14	1.48 (2)	C56—H56B	0.9900
C5—C16	1.35 (3)	C56—C57	1.49 (11)
C5—C20	1.48 (2)	C57—H57	0.9500
C6—C17	1.41 (2)	C57—C55	1.40 (9)
O4—C21	1.364 (17)	C55—H55	0.9500
O4—C42	1.41 (3)
Cl04—Zn01—Cl05	126.89 (9)	O4—C21—C8	113.5 (11)
N00A—Zn01—Cl04	105.76 (17)	C24—C21—C8	120.0
N00A—Zn01—Cl05	108.23 (17)	C21—C8—H8	120.0
N00A—Zn01—N00F^i	101.1 (2)	C10—C8—C21	120.0
N00F^i—Zn01—Cl04	106.75 (18)	C10—C8—H8	120.0
N00F^i—Zn01—Cl05	105.27 (16)	C20—C10—H10	120.0
Cl06—Zn02—Cl07	124.57 (9)	C8—C10—C20	120.0
N00B^ii—Zn02—Cl06	108.41 (16)	C8—C10—H10	120.0
N00B^ii—Zn02—Cl07	107.11 (16)	H2A—C2—H2B	108.0
N00J—Zn02—Cl06	106.39 (19)	C9—C2—H2A	109.4
N00J—Zn02—Cl07	108.35 (18)	C9—C2—H2B	109.4
N00J—Zn02—N00B^ii	99.1 (2)	C13—C2—H2A	109.4
Cl09—Zn03—Cl08	125.09 (13)	C13—C2—H2B	109.4
N00D—Zn03—Cl08	104.60 (18)	C13—C2—C9	111.4 (18)
N00D—Zn03—Cl09	108.10 (18)	O7^vi—C26—H26A	109.5
N00D—Zn03—N00K	103.5 (2)	O7^vi—C26—H26B	109.5
N00K—Zn03—Cl08	107.97 (19)	O7^vi—C26—H26C	109.5
N00K—Zn03—Cl09	105.69 (18)	H26A—C26—H26B	109.5
C011—N00A—Zn01	120.3 (4)	H26A—C26—H26C	109.5
C013—N00A—Zn01	121.1 (5)	H26B—C26—H26C	109.5
C013—N00A—C011	118.2 (6)	H7A—C7—H7B	108.0
C00N—N00B—Zn02^iv	119.0 (4)	C12—C7—H7A	109.4
C00S—N00B—Zn02^iv	121.9 (4)	C12—C7—H7B	109.4
C00S—N00B—C00N	118.9 (5)	C12—C7—C13	111.1 (18)
C00V—N00C—C00O	114.7 (6)	C13—C7—H7A	109.4
C01B—N00D—Zn03	122.1 (4)	C13—C7—H7B	109.4
C01B—N00D—Zn	110.4 (9)	C2—C9—H9A	109.3
C01F—N00D—Zn03	120.1 (5)	C2—C9—H9B	109.3
C01F—N00D—C01B	117.8 (6)	C2—C9—C19	111.7 (16)
C01F—N00D—Zn	131.6 (10)	H9A—C9—H9B	107.9
C00R—N00E—C00Q	114.5 (5)	C19—C9—H9A	109.3
C016—N00F—Zn01^v	121.6 (4)	C19—C9—H9B	109.3
C1—N00F—Zn01^v	119.9 (5)	C7—C12—H12A	109.1
C1—N00F—C016	118.3 (6)	C7—C12—H12B	109.1
C00R—N00G—C00T	114.7 (5)	C7—C12—C19	112.5 (16)
C00Q—N00H—C00T	115.8 (5)	H12A—C12—H12B	107.8
C012—N00I—C00O	114.7 (5)	C19—C12—H12A	109.1
C00W—N00J—Zn02	120.7 (5)	C19—C12—H12B	109.1
C01J—N00J—Zn02	120.3 (5)	C2—C13—C7	111.2 (19)
C01J—N00J—C00W	118.5 (6)	C2—C13—H13A	109.4
C01H—N00K—Zn03	122.6 (5)	C2—C13—H13B	109.4
C01H—N00K—Zn	112.8 (10)	C7—C13—H13A	109.4
C01N—N00K—Zn03	120.3 (5)	C7—C13—H13B	109.4
C01N—N00K—C01H	117.1 (7)	H13A—C13—H13B	108.0
C01N—N00K—Zn	129.4 (11)	C9—C19—H19A	110.0
C012—N00L—C00V	114.3 (6)	C9—C19—H19B	110.0
C019—C00M—C00Q	122.2 (6)	C12—C19—C9	108.3 (17)
C019—C00M—C01D	118.1 (6)	C12—C19—H19A	110.0
C01D—C00M—C00Q	119.6 (6)	C12—C19—H19B	110.0
N00B—C00N—H00N	118.9	H19A—C19—H19B	108.4
N00B—C00N—C010	122.2 (6)	H23A—C23—H23B	108.5
C010—C00N—H00N	118.9	C25—C23—H23A	110.2
N00C—C00O—C014	116.9 (6)	C25—C23—H23B	110.2
N00I—C00O—N00C	125.2 (6)	C22—C23—H23A	110.2
N00I—C00O—C014	117.9 (6)	C22—C23—H23B	110.2
C00W—C00P—H00P	120.1	C22—C23—C25	107 (2)
C01A—C00P—H00P	120.1	H29A—C29—H29B	107.7
C01A—C00P—C00W	119.7 (7)	C27—C29—H29A	108.9
N00E—C00Q—C00M	116.6 (5)	C27—C29—H29B	108.9
N00H—C00Q—N00E	124.7 (6)	C28—C29—H29A	108.9
N00H—C00Q—C00M	118.7 (5)	C28—C29—H29B	108.9
N00E—C00R—C015	116.7 (5)	C28—C29—C27	113.5 (19)
N00G—C00R—N00E	125.3 (6)	H35A—C35—H35B	108.1
N00G—C00R—C015	118.0 (5)	C30—C35—H35A	109.6
N00B—C00S—H00S	119.0	C30—C35—H35B	109.6
N00B—C00S—C00X	122.0 (6)	C34—C35—H35A	109.6
C00X—C00S—H00S	119.0	C34—C35—H35B	109.6
N00G—C00T—C00U	117.1 (5)	C34—C35—C30	110 (2)
N00H—C00T—N00G	124.8 (5)	H33A—C33—H33B	107.9
N00H—C00T—C00U	118.1 (5)	C34—C33—H33A	109.3
C00X—C00U—C00T	119.8 (5)	C34—C33—H33B	109.3
C010—C00U—C00T	122.3 (5)	C34—C33—C32	112 (2)
C010—C00U—C00X	117.9 (6)	C32—C33—H33A	109.3
N00C—C00V—N00L	125.0 (6)	C32—C33—H33B	109.3
N00C—C00V—C01A	117.3 (6)	C29—C27—H27A	109.8
N00L—C00V—C01A	117.7 (6)	C29—C27—H27B	109.8
N00J—C00W—C00P	121.9 (7)	C29—C27—C22	109 (2)
N00J—C00W—H00W	119.0	H27A—C27—H27B	108.3
C00P—C00W—H00W	119.0	C22—C27—H27A	109.8
C00S—C00X—C00U	119.6 (6)	C22—C27—H27B	109.8
C00S—C00X—H00X	120.2	C35—C30—H30A	109.5
C00U—C00X—H00X	120.2	C35—C30—H30B	109.5
C00Z—C00Y—H00Y	120.7	H30A—C30—H30B	108.1
C00Z—C00Y—C013	118.5 (6)	C31—C30—C35	111 (3)
C013—C00Y—H00Y	120.7	C31—C30—H30A	109.5
C00Y—C00Z—C012	121.1 (6)	C31—C30—H30B	109.5
C018—C00Z—C00Y	118.7 (6)	C35—C34—C33	112 (3)
C018—C00Z—C012	120.2 (6)	C35—C34—H34A	109.3
C00N—C010—H010	120.3	C35—C34—H34B	109.3
C00U—C010—C00N	119.3 (6)	C33—C34—H34A	109.3
C00U—C010—H010	120.3	C33—C34—H34B	109.3
N00A—C011—H011	118.8	H34A—C34—H34B	108.0
N00A—C011—C018	122.4 (6)	C30—C31—H31A	109.3
C018—C011—H011	118.8	C30—C31—H31B	109.3
N00I—C012—N00L	125.9 (6)	H31A—C31—H31B	108.0
N00I—C012—C00Z	116.9 (5)	C32—C31—C30	111 (3)
N00L—C012—C00Z	117.2 (6)	C32—C31—H31A	109.3
N00A—C013—C00Y	122.8 (6)	C32—C31—H31B	109.3
N00A—C013—H013	118.6	C23—C25—H25A	109.2
C00Y—C013—H013	118.6	C23—C25—H25B	109.2
C01G—C014—C00O	120.8 (6)	H25A—C25—H25B	107.9
C01G—C014—C01L	117.8 (7)	C28—C25—C23	112.1 (18)
C01L—C014—C00O	121.3 (6)	C28—C25—H25A	109.2
C017—C015—C00R	120.7 (6)	C28—C25—H25B	109.2
C01C—C015—C00R	121.0 (5)	C29—C28—C25	110.5 (18)
C01C—C015—C017	118.2 (6)	C29—C28—H28A	109.6
N00F—C016—H016	118.7	C29—C28—H28B	109.6
N00F—C016—C017	122.7 (6)	C25—C28—H28A	109.6
C017—C016—H016	118.7	C25—C28—H28B	109.6
C015—C017—H017	120.4	H28A—C28—H28B	108.1
C016—C017—C015	119.2 (6)	C23—C22—C27	112 (2)
C016—C017—H017	120.4	C23—C22—H22A	109.1
C00Z—C018—H018	120.4	C23—C22—H22B	109.1
C011—C018—C00Z	119.3 (7)	C27—C22—H22A	109.1
C011—C018—H018	120.4	C27—C22—H22B	109.1
C00M—C019—H019	120.2	H22A—C22—H22B	107.8
C00M—C019—C01B	119.5 (6)	C33—C32—H32A	109.2
C01B—C019—H019	120.2	C33—C32—H32B	109.2
C00P—C01A—C00V	121.0 (6)	C31—C32—C33	112 (2)
C00P—C01A—C01I	118.8 (6)	C31—C32—H32A	109.2
C01I—C01A—C00V	120.2 (7)	C31—C32—H32B	109.2
N00D—C01B—C019	122.7 (6)	H32A—C32—H32B	107.9
N00D—C01B—H01B	118.7	H37A—C37—H37B	108.1
C019—C01B—H01B	118.7	C38—C37—H37A	109.5
C015—C01C—H01C	120.4	C38—C37—H37B	109.5
C015—C01C—C1	119.2 (6)	C36—C37—H37A	109.5
C1—C01C—H01C	120.4	C36—C37—H37B	109.5
C00M—C01D—H01D	120.5	C36—C37—C38	111 (2)
C00M—C01D—C01F	119.0 (6)	H40A—C40—H40B	108.2
C01F—C01D—H01D	120.5	C41—C40—H40A	109.7
N00F—C1—C01C	122.3 (6)	C41—C40—H40B	109.7
N00F—C1—H1	118.8	C39—C40—H40A	109.7
C01C—C1—H1	118.8	C39—C40—H40B	109.7
N00D—C01F—C01D	122.9 (7)	C39—C40—C41	110 (3)
N00D—C01F—H01F	118.6	C40—C41—H41A	109.8
C01D—C01F—H01F	118.6	C40—C41—H41B	109.8
C014—C01G—H01G	120.4	C40—C41—C36	109 (3)
C014—C01G—C01H	119.3 (7)	H41A—C41—H41B	108.2
C01H—C01G—H01G	120.4	C36—C41—H41A	109.8
N00K—C01H—C01G	123.0 (7)	C36—C41—H41B	109.8
N00K—C01H—H01H	118.5	C37—C38—H38A	109.9
C01G—C01H—H01H	118.5	C37—C38—H38B	109.9
C01A—C01I—H01I	121.1	H38A—C38—H38B	108.3
C01A—C01I—C01J	117.9 (8)	C39—C38—C37	109 (3)
C01J—C01I—H01I	121.1	C39—C38—H38A	109.9
N00J—C01J—C01I	123.2 (7)	C39—C38—H38B	109.9
N00J—C01J—H01J	118.4	C37—C36—C41	114 (3)
C01I—C01J—H01J	118.4	C37—C36—H36A	108.8
C029—O1—C01W	117.8 (11)	C37—C36—H36B	108.8
C014—C01L—H01L	120.2	C41—C36—H36A	108.8
C014—C01L—C01N	119.6 (8)	C41—C36—H36B	108.8
C01N—C01L—H01L	120.2	H36A—C36—H36B	107.7
C022—O5—C02J	118.3 (12)	C40—C39—H39A	108.3
N00K—C01N—C01L	123.1 (8)	C40—C39—H39B	108.3
N00K—C01N—H01N	118.5	C38—C39—C40	116 (3)
C01L—C01N—H01N	118.5	C38—C39—H39A	108.3
O—C01T—C01X	116.3 (12)	C38—C39—H39B	108.3
O—C01T—C01Z	126.5 (13)	H39A—C39—H39B	107.4
C01Z—C01T—C01X	117.3 (14)	O4—C42—H42A	109.5
C01W—C01U—C023	114.3 (15)	O4—C42—H42B	109.5
C01W—C01U—C02E	124.0 (14)	O4—C42—H42C	109.5
C023—C01U—C02E	121.7 (15)	H42A—C42—H42B	109.5
C024—C01V—H01V	119.2	H42A—C42—H42C	109.5
C024—C01V—C026	121.6 (13)	H42B—C42—H42C	109.5
C026—C01V—H01V	119.2	H45A—C45—H45B	108.5
O1—C01W—C01U	119.2 (14)	C44—C45—H45A	110.2
C01Z—C01W—O1	115.5 (12)	C44—C45—H45B	110.2
C01Z—C01W—C01U	125.3 (13)	C47—C45—H45A	110.2
C01T—C01X—H01X	118.9	C47—C45—H45B	110.2
C023—C01X—C01T	122.1 (14)	C47—C45—C44	108 (3)
C023—C01X—H01X	118.9	C45—C44—H44A	109.9
C01T—C01Z—H01Z	120.8	C45—C44—H44B	109.9
C01W—C01Z—C01T	118.5 (13)	H44A—C44—H44B	108.3
C01W—C01Z—H01Z	120.8	C43—C44—C45	109 (3)
O5—C022—C024	124.2 (13)	C43—C44—H44A	109.9
O5—C022—C025	118.4 (14)	C43—C44—H44B	109.9
C025—C022—C024	117.3 (13)	C44—C43—H43A	109.8
C01U—C023—H023	118.7	C44—C43—H43B	109.8
C01X—C023—C01U	122.6 (16)	C44—C43—C46	109 (3)
C01X—C023—H023	118.7	H43A—C43—H43B	108.2
C01V—C024—C022	120.4 (12)	C46—C43—H43A	109.8
C01V—C024—H024	119.8	C46—C43—H43B	109.8
C022—C024—H024	119.8	C43—C46—H46A	110.2
C022—C025—H025	118.8	C43—C46—H46B	110.2
C02B—C025—C022	122.4 (14)	H46A—C46—H46B	108.5
C02B—C025—H025	118.8	C48—C46—C43	107 (4)
C01V—C026—C027	121.9 (12)	C48—C46—H46A	110.2
C02B—C026—C01V	115.3 (12)	C48—C46—H46B	110.2
C02B—C026—C027	122.8 (12)	C46—C48—H48A	109.8
C029—C027—C026	118.0 (11)	C46—C48—H48B	109.8
C029—C027—C02E	120.0 (13)	C46—C48—C47	110 (5)
C02E—C027—C026	122.0 (13)	H48A—C48—H48B	108.2
O1—C029—H029	117.0	C47—C48—H48A	109.8
C027—C029—O1	126.0 (12)	C47—C48—H48B	109.8
C027—C029—H029	117.0	C45—C47—C48	108 (3)
C025—C02B—C026	122.8 (13)	C45—C47—H47A	110.1
C025—C02B—H02B	118.6	C45—C47—H47B	110.1
C026—C02B—H02B	118.6	C48—C47—H47A	110.2
O2—C02E—C01U	124.0 (13)	C48—C47—H47B	110.1
O2—C02E—C027	123.0 (14)	H47A—C47—H47B	108.5
C01U—C02E—C027	113.0 (13)	C54—C53—H53	124.4
O—C02G—H02A	109.5	C54—C53—C52	111 (3)
O—C02G—H02C	109.5	C52—C53—H53	124.4
O—C02G—H02D	109.5	C53—C54—H54	124.4
H02A—C02G—H02C	109.5	C53—C54—C49	111 (4)
H02A—C02G—H02D	109.5	C49—C54—H54	124.4
H02C—C02G—H02D	109.5	C53—C52—H52	123.7
O5—C02J—H02E	109.5	C53—C52—C51	113 (3)
O5—C02J—H02F	109.5	C51—C52—H52	123.7
O5—C02J—H02G	109.5	H50A—C50—H50B	108.5
H02E—C02J—H02F	109.5	C49—C50—H50A	110.2
H02E—C02J—H02G	109.5	C49—C50—H50B	110.2
H02F—C02J—H02G	109.5	C51—C50—H50A	110.2
C16—O3—C6	117.9 (13)	C51—C50—H50B	110.2
O7—C3—C4	124 (2)	C51—C50—C49	108 (3)
O7—C3—C11	120 (2)	C54—C49—C50	104 (4)
C11—C3—C4	117 (2)	C54—C49—H49A	111.0
C3—C4—H4	119.8	C54—C49—H49B	111.0
C6—C4—C3	120 (2)	C50—C49—H49A	111.0
C6—C4—H4	119.8	C50—C49—H49B	111.0
C14—C5—C20	121.7 (16)	H49A—C49—H49B	109.0
C16—C5—C14	117.2 (17)	C52—C51—H51A	111.6
C16—C5—C20	121.2 (15)	C52—C51—H51B	111.6
O3—C6—C17	119.2 (15)	C50—C51—C52	101 (3)
C4—C6—O3	116.9 (15)	C50—C51—H51A	111.6
C4—C6—C17	123.8 (16)	C50—C51—H51B	111.6
C3—O7—C26^iii	120.2 (17)	H51A—C51—H51B	109.4
C3—C11—H11	119.3	N00D—Zn—Cl	106.8 (16)
C18—C11—C3	121 (2)	N00D—Zn—Cl1	101.2 (15)
C18—C11—H11	119.3	N00K—Zn—N00D	109.3 (14)
O6—C14—C5	122.2 (17)	N00K—Zn—Cl	110.7 (16)
O6—C14—C17	122.3 (15)	N00K—Zn—Cl1	106.4 (18)
C17—C14—C5	115.5 (15)	Cl1—Zn—Cl	122 (2)
O3—C16—H16	116.2	C58—C59—H59	125.9
C5—C16—O3	127.6 (15)	C58—C59—C60	108 (7)
C5—C16—H16	116.2	C60—C59—H59	125.9
C6—C17—C14	122.5 (14)	C59—C58—H58	125.6
C6—C17—C18	112.6 (17)	C59—C58—C55	109 (6)
C14—C17—C18	124.8 (16)	C55—C58—H58	125.6
C11—C18—C17	124.8 (19)	C59—C60—C56	105 (6)
C11—C18—H18	117.6	C60—C56—H56A	110.8
C17—C18—H18	117.6	C60—C56—H56B	110.8
C15—C20—C5	121.2 (12)	H56A—C56—H56B	108.9
C15—C20—C10	120.0	C57—C56—C60	105 (6)
C10—C20—C5	118.3 (12)	C57—C56—H56A	110.8
C20—C15—H15	120.0	C57—C56—H56B	110.8
C20—C15—C24	120.0	C56—C57—H57	124.8
C24—C15—H15	120.0	C55—C57—C56	110 (7)
C15—C24—H24	120.0	C55—C57—H57	124.8
C15—C24—C21	120.0	C58—C55—H55	123.4
C21—C24—H24	120.0	C57—C55—C58	113 (6)
O4—C21—C24	126.4 (11)	C57—C55—H55	123.4
Zn01—N00A—C011—C018	−171.0 (5)	C01V—C026—C027—C02E	138.7 (13)
Zn01—N00A—C013—C00Y	169.8 (5)	C01V—C026—C02B—C025	5 (2)
Zn01^v—N00F—C016—C017	175.5 (5)	C01W—O1—C029—C027	3 (2)
Zn01^v—N00F—C1—C01C	−174.2 (7)	C01W—C01U—C023—C01X	−1 (3)
Zn02^iv—N00B—C00N—C010	174.1 (5)	C01W—C01U—C02E—O2	−178.3 (15)
Zn02^iv—N00B—C00S—C00X	−174.5 (5)	C01W—C01U—C02E—C027	2 (2)
Zn02—N00J—C00W—C00P	169.6 (5)	C01X—C01T—C01Z—C01W	0 (2)
Zn02—N00J—C01J—C01I	−169.4 (7)	C01Z—C01T—C01X—C023	1 (3)
Zn03—N00D—C01B—C019	179.3 (6)	C022—C025—C02B—C026	−3 (2)
Zn03—N00D—C01F—C01D	−179.5 (7)	C023—C01U—C01W—O1	−178.9 (14)
Zn03—N00K—C01H—C01G	−178.4 (7)	C023—C01U—C01W—C01Z	2 (2)
Zn03—N00K—C01N—C01L	179.7 (9)	C023—C01U—C02E—O2	0 (3)
N00A—C011—C018—C00Z	0.9 (10)	C023—C01U—C02E—C027	179.9 (15)
N00B—C00N—C010—C00U	0.0 (10)	C024—C01V—C026—C027	174.8 (13)
N00B—C00S—C00X—C00U	1.0 (11)	C024—C01V—C026—C02B	−5 (2)
N00C—C00O—C014—C01G	−29.0 (10)	C024—C022—C025—C02B	1 (2)
N00C—C00O—C014—C01L	154.6 (8)	C025—C022—C024—C01V	−1 (2)
N00C—C00V—C01A—C00P	−172.6 (6)	C026—C01V—C024—C022	3 (2)
N00C—C00V—C01A—C01I	9.8 (9)	C026—C027—C029—O1	178.7 (13)
N00E—C00R—C015—C017	8.8 (10)	C026—C027—C02E—O2	−1 (2)
N00E—C00R—C015—C01C	−171.2 (7)	C026—C027—C02E—C01U	178.9 (13)
N00F—C016—C017—C015	−0.9 (11)	C027—C026—C02B—C025	−174.8 (14)
N00G—C00R—C015—C017	−170.1 (7)	C029—O1—C01W—C01U	−1.7 (19)
N00G—C00R—C015—C01C	9.9 (11)	C029—O1—C01W—C01Z	177.3 (12)
N00G—C00T—C00U—C00X	169.1 (6)	C029—C027—C02E—O2	179.4 (13)
N00G—C00T—C00U—C010	−10.0 (10)	C029—C027—C02E—C01U	−0.4 (19)
N00H—C00T—C00U—C00X	−10.4 (10)	C02B—C026—C027—C029	137.4 (14)
N00H—C00T—C00U—C010	170.5 (6)	C02B—C026—C027—C02E	−42 (2)
N00I—C00O—C014—C01G	148.8 (7)	C02E—C01U—C01W—O1	−1 (2)
N00I—C00O—C014—C01L	−27.6 (10)	C02E—C01U—C01W—C01Z	−179.5 (15)
N00L—C00V—C01A—C00P	7.9 (9)	C02E—C01U—C023—C01X	−179.8 (16)
N00L—C00V—C01A—C01I	−169.7 (6)	C02E—C027—C029—O1	−2 (2)
C00M—C019—C01B—N00D	0.3 (12)	C02J—O5—C022—C024	5 (2)
C00M—C01D—C01F—N00D	0.1 (15)	C02J—O5—C022—C025	−171.8 (14)
C00N—N00B—C00S—C00X	1.0 (11)	O3—C6—C17—C14	−3 (2)
C00O—N00C—C00V—N00L	−3.0 (9)	O3—C6—C17—C18	178.5 (14)
C00O—N00C—C00V—C01A	177.5 (5)	O6—C14—C17—C6	−178.3 (15)
C00O—N00I—C012—N00L	−1.6 (9)	O6—C14—C17—C18	0 (3)
C00O—N00I—C012—C00Z	179.3 (5)	C3—C4—C6—O3	−179.5 (15)
C00O—C014—C01G—C01H	−177.4 (8)	C3—C4—C6—C17	3 (3)
C00O—C014—C01L—C01N	178.5 (9)	C3—C11—C18—C17	−1 (3)
C00P—C01A—C01I—C01J	1.3 (11)	C4—C3—O7—C26^iii	−5 (3)
C00Q—N00E—C00R—N00G	0.9 (10)	C4—C3—C11—C18	0 (3)
C00Q—N00E—C00R—C015	−177.8 (6)	C4—C6—C17—C14	174.7 (16)
C00Q—N00H—C00T—N00G	−3.3 (10)	C4—C6—C17—C18	−4 (2)
C00Q—N00H—C00T—C00U	176.2 (6)	C5—C14—C17—C6	1 (2)
C00Q—C00M—C019—C01B	−178.2 (7)	C5—C14—C17—C18	179.9 (17)
C00Q—C00M—C01D—C01F	178.1 (8)	C5—C20—C15—C24	−172.1 (15)
C00R—N00E—C00Q—N00H	−3.8 (10)	C5—C20—C10—C8	172.3 (14)
C00R—N00E—C00Q—C00M	175.1 (6)	C6—O3—C16—C5	−2 (3)
C00R—N00G—C00T—N00H	0.7 (10)	C6—C17—C18—C11	3 (3)
C00R—N00G—C00T—C00U	−178.8 (6)	O4—C21—C8—C10	−177.8 (14)
C00R—C015—C017—C016	179.8 (7)	O7—C3—C4—C6	−177.3 (19)
C00R—C015—C01C—C1	−178.5 (7)	O7—C3—C11—C18	177 (2)
C00S—N00B—C00N—C010	−1.5 (10)	C11—C3—C4—C6	−1 (3)
C00T—N00G—C00R—N00E	0.5 (10)	C11—C3—O7—C26^iii	178 (2)
C00T—N00G—C00R—C015	179.3 (6)	C14—C5—C16—O3	0 (3)
C00T—N00H—C00Q—N00E	4.9 (10)	C14—C5—C20—C15	−136.9 (16)
C00T—N00H—C00Q—C00M	−174.0 (6)	C14—C5—C20—C10	51 (2)
C00T—C00U—C00X—C00S	178.5 (7)	C14—C17—C18—C11	−175.6 (19)
C00T—C00U—C010—C00N	−179.0 (6)	C16—O3—C6—C4	−174.8 (16)
C00V—N00C—C00O—N00I	−1.4 (9)	C16—O3—C6—C17	3 (2)
C00V—N00C—C00O—C014	176.2 (5)	C16—C5—C14—O6	179.6 (18)
C00V—N00L—C012—N00I	−2.2 (9)	C16—C5—C14—C17	0 (3)
C00V—N00L—C012—C00Z	176.9 (5)	C16—C5—C20—C15	43 (3)
C00V—C01A—C01I—C01J	178.9 (7)	C16—C5—C20—C10	−129.4 (18)
C00W—N00J—C01J—C01I	2.2 (12)	C20—C5—C14—O6	−1 (3)
C00W—C00P—C01A—C00V	−178.7 (6)	C20—C5—C14—C17	179.8 (17)
C00W—C00P—C01A—C01I	−1.1 (10)	C20—C5—C16—O3	−179.5 (17)
C00X—C00U—C010—C00N	1.9 (10)	C20—C15—C24—C21	0.0
C00Y—C00Z—C012—N00I	173.6 (6)	C15—C20—C10—C8	0.0
C00Y—C00Z—C012—N00L	−5.6 (8)	C15—C24—C21—O4	177.5 (16)
C00Y—C00Z—C018—C011	−2.3 (9)	C15—C24—C21—C8	0.0
C00Z—C00Y—C013—N00A	1.4 (10)	C24—C21—C8—C10	0.0
C010—C00U—C00X—C00S	−2.3 (11)	C21—C8—C10—C20	0.0
C011—N00A—C013—C00Y	−2.8 (9)	C10—C20—C15—C24	0.0
C012—N00I—C00O—N00C	3.6 (9)	C2—C9—C19—C12	54 (2)
C012—N00I—C00O—C014	−174.0 (5)	C7—C12—C19—C9	−57 (2)
C012—N00L—C00V—N00C	4.7 (9)	C9—C2—C13—C7	54 (2)
C012—N00L—C00V—C01A	−175.9 (5)	C12—C7—C13—C2	−57 (2)
C012—C00Z—C018—C011	178.1 (6)	C13—C2—C9—C19	−55 (3)
C013—N00A—C011—C018	1.6 (10)	C13—C7—C12—C19	59 (2)
C013—C00Y—C00Z—C012	−179.1 (6)	C23—C25—C28—C29	−54 (3)
C013—C00Y—C00Z—C018	1.2 (9)	C29—C27—C22—C23	59 (3)
C014—C01G—C01H—N00K	−1.4 (15)	C35—C30—C31—C32	−56 (4)
C014—C01L—C01N—N00K	−1.1 (19)	C27—C29—C28—C25	53 (3)
C015—C01C—C1—N00F	−1.8 (14)	C30—C35—C34—C33	−58 (3)
C016—N00F—C1—C01C	0.7 (12)	C30—C31—C32—C33	52 (3)
C017—C015—C01C—C1	1.5 (13)	C34—C35—C30—C31	60 (4)
C018—C00Z—C012—N00I	−6.7 (8)	C34—C33—C32—C31	−50 (3)
C018—C00Z—C012—N00L	174.1 (6)	C25—C23—C22—C27	−60 (3)
C019—C00M—C00Q—N00E	1.7 (10)	C28—C29—C27—C22	−54 (3)
C019—C00M—C00Q—N00H	−179.3 (6)	C22—C23—C25—C28	58 (3)
C019—C00M—C01D—C01F	1.3 (12)	C32—C33—C34—C35	54 (3)
C01A—C00P—C00W—N00J	1.4 (10)	C37—C38—C39—C40	57 (4)
C01A—C01I—C01J—N00J	−1.9 (13)	C40—C41—C36—C37	−55 (4)
C01B—N00D—C01F—C01D	−1.2 (13)	C41—C40—C39—C38	−58 (4)
C01C—C015—C017—C016	−0.2 (11)	C38—C37—C36—C41	55 (4)
C01D—C00M—C00Q—N00E	−175.0 (7)	C36—C37—C38—C39	−54 (4)
C01D—C00M—C00Q—N00H	4.0 (10)	C39—C40—C41—C36	52 (4)
C01D—C00M—C019—C01B	−1.4 (11)	C45—C44—C43—C46	62 (4)
C1—N00F—C016—C017	0.7 (11)	C44—C45—C47—C48	55 (5)
C01F—N00D—C01B—C019	1.1 (12)	C44—C43—C46—C48	−69 (5)
C01G—C014—C01L—C01N	2.0 (15)	C43—C46—C48—C47	68 (5)
C01H—N00K—C01N—C01L	−1.0 (16)	C46—C48—C47—C45	−64 (5)
C01H—N00K—Zn—N00D	−129.8 (11)	C47—C45—C44—C43	−57 (4)
C01H—N00K—Zn—Cl	−12 (2)	C53—C54—C49—C50	60 (4)
C01H—N00K—Zn—Cl1	121.7 (17)	C53—C52—C51—C50	−65 (5)
C01J—N00J—C00W—C00P	−1.9 (10)	C54—C53—C52—C51	61 (5)
O1—C01W—C01Z—C01T	179.4 (13)	C52—C53—C54—C49	−59 (5)
C01L—C014—C01G—C01H	−0.8 (13)	C49—C50—C51—C52	67 (4)
O5—C022—C024—C01V	−177.9 (14)	C51—C50—C49—C54	−68 (5)
O5—C022—C025—C02B	178.0 (14)	Zn—N00D—C01B—C019	−174.9 (11)
C01N—N00K—C01H—C01G	2.3 (14)	Zn—N00D—C01F—C01D	173.7 (13)
C01N—N00K—Zn—N00D	40 (2)	Zn—N00K—C01H—C01G	173.1 (12)
C01N—N00K—Zn—Cl	157.1 (16)	Zn—N00K—C01N—C01L	−170.1 (14)
C01N—N00K—Zn—Cl1	−69 (2)	C59—C58—C55—C57	63 (10)
O—C01T—C01X—C023	−179.2 (17)	C59—C60—C56—C57	−61 (9)
O—C01T—C01Z—C01W	179.9 (16)	C58—C59—C60—C56	66 (9)
C01T—C01X—C023—C01U	0 (3)	C60—C59—C58—C55	−63 (8)
C01U—C01W—C01Z—C01T	−2 (2)	C60—C56—C57—C55	61 (9)
C01V—C026—C027—C029	−41.9 (19)	C56—C57—C55—C58	−61 (10)

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

(beta_me-daid_zncl2)

Crystal data

C36H24Cl6N12Zn3·C11.098H12.197O2·C10.332H10.664O2·1.733(C6H12)·0.157(C6H10)	F(000) = 6309
Mr = 1534.51	Dx = 1.359 Mg m^−3
Monoclinic, C2/c	Cu Kβ radiation, λ = 1.39222 Å
a = 33.3060 (13) Å	Cell parameters from 10445 reflections
b = 14.4880 (4) Å	θ = 2.4–73.6°
c = 31.8026 (11) Å	µ = 2.50 mm^−1
β = 102.247 (4)°	T = 100 K
V = 14996.7 (9) Å^3	Block, clear colourless
Z = 8	0.14 × 0.07 × 0.06 mm

Data collection

Rigaku Oxford Diffraction SuperNova, TitanS2 diffractometer	11668 reflections with I > 2σ(I)
Detector resolution: 4.1818 pixels mm^-1	Rint = 0.107
ω scans	θmax = 75.7°, θmin = 2.5°
Absorption correction: gaussian CrysAlisPro 1.171.41.47a (Rigaku Oxford Diffraction, 2019) Numerical absorption correction based on gaussian integration over a multifaceted crystal model Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.	h = −45→45
Tmin = 0.934, Tmax = 1.000	k = −18→19
125662 measured reflections	l = −43→43
20597 independent reflections

Refinement

Refinement on F^2	390 restraints
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.074	H-atom parameters constrained
wR(F^2) = 0.254	w = 1/[σ^2(Fo^2) + (0.1195P)^2 + 15.0864P] where P = (Fo^2 + 2Fc^2)/3
S = 1.05	(Δ/σ)max = 0.005
20597 reflections	Δρmax = 0.65 e Å^−3
1285 parameters	Δρmin = −1.12 e Å^−3

Special details

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

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

	x	y	z	Uiso*/Ueq	Occ. (<1)
Zn01	0.61664 (2)	0.62577 (4)	0.55785 (2)	0.03855 (16)
Zn02	0.41821 (2)	1.13324 (4)	0.90607 (2)	0.03867 (16)
Zn03	0.30107 (4)	0.35466 (8)	0.70934 (6)	0.0437 (3)	0.935 (6)
Cl04	0.63738 (4)	0.61383 (8)	0.49653 (4)	0.0488 (3)
Cl05	0.60302 (4)	0.75466 (8)	0.58960 (4)	0.0562 (3)
Cl06	0.47627 (4)	1.15633 (9)	0.88476 (4)	0.0550 (3)
Cl07	0.38188 (5)	1.24266 (8)	0.92905 (4)	0.0578 (3)
Cl09	0.24113 (6)	0.29845 (12)	0.67624 (9)	0.0621 (6)	0.935 (6)
N00A	0.37846 (10)	1.0625 (2)	0.85870 (11)	0.0331 (7)
N00B	0.56653 (11)	0.5395 (2)	0.55187 (12)	0.0382 (8)
N00C	0.25783 (11)	0.8287 (2)	0.68698 (12)	0.0371 (7)
N00D	0.41736 (11)	0.2121 (2)	0.56091 (11)	0.0374 (7)
N00E	0.45219 (11)	0.3509 (2)	0.58593 (11)	0.0365 (7)
N00F	0.31156 (11)	0.8307 (2)	0.74917 (12)	0.0371 (8)
N00G	0.29632 (12)	0.4957 (2)	0.71052 (12)	0.0402 (8)
N00H	0.15920 (11)	1.0569 (2)	0.60344 (12)	0.0403 (8)
N00I	0.42973 (13)	−0.0311 (2)	0.45235 (11)	0.0405 (8)
N00J	0.27575 (11)	0.9686 (2)	0.72505 (12)	0.0395 (8)
N00K	0.34029 (12)	0.3319 (2)	0.66815 (12)	0.0404 (8)
N00L	0.47035 (11)	0.2688 (2)	0.52794 (11)	0.0372 (8)
C00M	0.35322 (14)	1.1093 (3)	0.82709 (13)	0.0366 (9)
H00M	0.352348	1.174736	0.828916	0.044*
C00N	0.42293 (13)	0.2868 (3)	0.58573 (14)	0.0375 (9)
C00O	0.50612 (13)	0.4095 (3)	0.55363 (13)	0.0352 (8)
C00P	0.29065 (13)	0.6865 (3)	0.71383 (13)	0.0344 (8)
C00Q	0.32866 (13)	1.0664 (3)	0.79229 (13)	0.0353 (8)
H00Q	0.311291	1.101733	0.770622	0.042*
C00R	0.32959 (13)	0.9703 (3)	0.78924 (13)	0.0346 (8)
C00S	0.47433 (13)	0.3388 (3)	0.55613 (13)	0.0346 (8)
C00T	0.30442 (13)	0.9214 (3)	0.75222 (14)	0.0354 (8)
C00U	0.28677 (13)	0.7884 (3)	0.71619 (13)	0.0326 (8)
C00V	0.53351 (14)	0.3981 (3)	0.52697 (14)	0.0395 (9)
H00V	0.531925	0.345213	0.509042	0.047*
C00W	0.25349 (13)	0.9198 (3)	0.69280 (14)	0.0363 (9)
C00X	0.39495 (14)	0.3013 (3)	0.61505 (14)	0.0383 (9)
C00Y	0.44227 (13)	0.2058 (3)	0.53312 (13)	0.0365 (9)
C00Z	0.56326 (14)	0.4645 (3)	0.52663 (14)	0.0395 (9)
H00Z	0.581887	0.456786	0.508040	0.047*
C010	0.46616 (14)	0.1043 (3)	0.47998 (14)	0.0406 (10)
H010	0.488730	0.144550	0.480324	0.049*
C011	0.46122 (15)	0.0271 (3)	0.45407 (15)	0.0442 (10)
H011	0.480755	0.014806	0.436936	0.053*
C012	0.19284 (13)	0.9182 (3)	0.63143 (13)	0.0370 (9)
H012	0.194344	0.852771	0.630281	0.044*
C013	0.37871 (14)	0.9693 (3)	0.85600 (14)	0.0398 (9)
H013	0.396014	0.935321	0.878272	0.048*
C014	0.35503 (14)	0.9220 (3)	0.82246 (15)	0.0425 (10)
H014	0.355927	0.856483	0.821805	0.051*
C015	0.16287 (13)	0.9649 (3)	0.60311 (15)	0.0395 (9)
H015	0.143952	0.930552	0.582408	0.047*
C016	0.50908 (14)	0.4886 (3)	0.57911 (15)	0.0401 (9)
H016	0.490296	0.498932	0.597312	0.048*
C017	0.26640 (14)	0.6367 (3)	0.68077 (15)	0.0404 (9)
H017	0.247322	0.667454	0.658794	0.048*
C018	0.22071 (14)	0.9668 (3)	0.66153 (15)	0.0399 (9)
C019	0.53950 (14)	0.5508 (3)	0.57740 (15)	0.0422 (10)
H019	0.541641	0.604369	0.594999	0.051*
C01A	0.27025 (14)	0.5414 (3)	0.68011 (16)	0.0428 (10)
H01A	0.253739	0.507696	0.657190	0.051*
C01B	0.43834 (15)	0.1231 (3)	0.50544 (13)	0.0406 (9)
C01C	0.21757 (16)	1.0632 (3)	0.66210 (18)	0.0533 (14)
H01C	0.236434	1.099059	0.682186	0.064*
C01D	0.31734 (18)	0.6384 (3)	0.74516 (16)	0.0543 (14)
H01D	0.334365	0.670300	0.768373	0.065*
C01E	0.18628 (15)	1.1047 (3)	0.63264 (18)	0.0529 (14)
H01E	0.183837	1.169999	0.633103	0.063*
C01F	0.31918 (18)	0.5439 (3)	0.74263 (17)	0.0561 (14)
H01F	0.337494	0.511526	0.764669	0.067*
C01G	0.32938 (16)	0.2863 (4)	0.63201 (19)	0.0568 (14)
H01G	0.301970	0.264031	0.624231	0.068*
C01H	0.35549 (16)	0.2688 (4)	0.60457 (18)	0.0562 (14)
H01H	0.346238	0.234662	0.578824	0.067*
C01I	0.4031 (2)	−0.0143 (4)	0.47689 (16)	0.0575 (14)
H01I	0.380986	−0.056296	0.476002	0.069*
C01J	0.4058 (2)	0.0615 (3)	0.50374 (17)	0.0537 (13)
H01J	0.385968	0.071405	0.520743	0.064*
O01K	0.21646 (19)	0.8595 (4)	0.53247 (19)	0.0384 (13)	0.5
C01L	0.40625 (19)	0.3504 (5)	0.65233 (19)	0.0702 (19)
H01L	0.433014	0.376230	0.660211	0.084*
C01M	0.3784 (2)	0.3623 (5)	0.6785 (2)	0.075 (2)
H01M	0.387136	0.393759	0.705047	0.090*
O01N	0.2455 (2)	0.3319 (5)	0.5655 (2)	0.0504 (16)	0.5
O	0.3134 (2)	0.7406 (5)	0.6164 (2)	0.0475 (15)	0.5
O01P	0.2743 (2)	1.1579 (5)	0.5644 (3)	0.0558 (18)	0.5
C01Q	0.4069 (4)	1.1133 (4)	0.7391 (3)	0.052 (5)	0.5
C01T	0.4293 (3)	1.0593 (6)	0.7720 (3)	0.050 (3)	0.5
H01T	0.446378	1.087793	0.796288	0.059*	0.5
C02P	0.4266 (2)	0.9637 (5)	0.7695 (2)	0.052 (2)	0.5
C02K	0.4016 (2)	0.9220 (4)	0.7341 (2)	0.051 (2)	0.5
C02R	0.3792 (2)	0.9760 (6)	0.70112 (19)	0.059 (3)	0.5
H02R	0.362119	0.947557	0.676883	0.071*	0.5
C028	0.3819 (3)	1.0717 (5)	0.7036 (3)	0.063 (4)	0.5
H028	0.366652	1.108591	0.681138	0.075*	0.5
O01R	0.4487 (2)	0.9164 (5)	0.8032 (2)	0.0526 (17)	0.5
C01S	0.2733 (3)	1.0666 (7)	0.5680 (4)	0.042 (2)	0.5
O1	0.3803 (3)	0.7775 (6)	0.6997 (2)	0.060 (2)	0.5
C01V	0.3115 (3)	0.9384 (10)	0.6058 (5)	0.053 (3)	0.5
H01V	0.334165	0.914772	0.626314	0.063*	0.5
C01W	0.2811 (3)	0.8761 (7)	0.5837 (3)	0.0383 (18)	0.5
O2	0.4095 (3)	1.2050 (6)	0.7360 (3)	0.077 (3)	0.5
C01Y	0.4259 (4)	0.7713 (10)	0.7684 (5)	0.052 (3)	0.5
C01Z	0.2431 (3)	1.0060 (6)	0.5470 (3)	0.0373 (17)	0.5
H01Z	0.219755	1.028717	0.527217	0.045*	0.5
C020	0.2475 (3)	0.9157 (7)	0.5550 (3)	0.042 (2)	0.5
C021	0.3090 (3)	1.0282 (7)	0.5983 (4)	0.057 (3)	0.5
H021	0.330259	1.067980	0.612524	0.068*	0.5
C022	0.2446 (3)	0.4263 (6)	0.5675 (3)	0.046 (2)	0.5
C023	0.2116 (3)	0.5742 (7)	0.5691 (3)	0.046 (2)	0.5
H023	0.187788	0.609219	0.570402	0.055*	0.5
C024	0.2095 (3)	0.4772 (7)	0.5677 (3)	0.045 (2)	0.5
H024	0.184093	0.446808	0.566861	0.054*	0.5
C029	0.2199 (3)	0.7655 (7)	0.5389 (3)	0.045 (2)	0.5
H029	0.198365	0.728550	0.522992	0.054*	0.5
C02B	0.2819 (3)	0.4699 (7)	0.5691 (3)	0.045 (2)	0.5
H02B	0.306104	0.434401	0.570225	0.054*	0.5
C02C	0.2503 (3)	0.7210 (6)	0.5652 (3)	0.0414 (19)	0.5
O02D	0.4531 (4)	0.3873 (6)	0.7732 (3)	0.086 (3)	0.5
C02E	0.2395 (3)	1.2014 (7)	0.5373 (3)	0.048 (2)	0.5
H02A	0.236254	1.178091	0.507842	0.072*	0.5
H02C	0.243745	1.268356	0.537479	0.072*	0.5
H02D	0.214700	1.187471	0.548080	0.072*	0.5
C02F	0.2064 (4)	0.2851 (7)	0.5573 (4)	0.061 (3)	0.5
H02E	0.190542	0.302901	0.528849	0.091*	0.5
H02F	0.191251	0.302324	0.579322	0.091*	0.5
H02G	0.210910	0.218184	0.558035	0.091*	0.5
C02G	0.2489 (3)	0.6195 (7)	0.5687 (3)	0.0423 (19)	0.5
C02H	0.2844 (3)	0.7744 (7)	0.5907 (3)	0.0414 (19)	0.5
C02I	0.2838 (3)	0.5639 (7)	0.5689 (3)	0.044 (2)	0.5
H02I	0.309378	0.592963	0.568981	0.053*	0.5
C02L	0.4300 (3)	0.6694 (4)	0.7700 (3)	0.059 (3)	0.5
C026	0.4286 (3)	0.6216 (5)	0.8075 (2)	0.062 (3)	0.5
H026	0.423216	0.653717	0.831794	0.074*	0.5
C02W	0.4350 (3)	0.5268 (5)	0.8096 (2)	0.072 (3)	0.5
H02W	0.434083	0.494076	0.835238	0.086*	0.5
C02T	0.4429 (4)	0.4798 (4)	0.7741 (3)	0.079 (4)	0.5
C025	0.4443 (4)	0.5276 (6)	0.7365 (2)	0.075 (4)	0.5
H025	0.449616	0.495479	0.712243	0.090*	0.5
C02A	0.4378 (3)	0.6224 (6)	0.7345 (2)	0.069 (4)	0.5
H02H	0.438749	0.655120	0.708798	0.082*	0.5
C02U	0.4477 (3)	0.8221 (7)	0.8011 (4)	0.051 (2)	0.5
H02U	0.463573	0.789414	0.824806	0.061*	0.5
C02V	0.4012 (4)	0.8188 (9)	0.7309 (3)	0.056 (3)	0.5
C18	0.4580 (6)	0.5889 (13)	0.7972 (6)	0.076 (5)	0.414 (6)
H18A	0.486940	0.609217	0.801586	0.091*	0.414 (6)
H18B	0.455624	0.545561	0.820677	0.091*	0.414 (6)
C21	0.4447 (8)	0.6083 (13)	0.7156 (5)	0.087 (7)	0.414 (6)
H21A	0.472880	0.630588	0.716040	0.104*	0.414 (6)
H21B	0.434640	0.575173	0.688166	0.104*	0.414 (6)
C22	0.4172 (7)	0.6882 (16)	0.7188 (6)	0.091 (6)	0.414 (6)
H22A	0.388511	0.666477	0.714883	0.109*	0.414 (6)
H22B	0.418612	0.733148	0.695714	0.109*	0.414 (6)
C24	0.4453 (9)	0.5412 (13)	0.7543 (6)	0.093 (8)	0.414 (6)
H24A	0.417569	0.514381	0.751894	0.112*	0.414 (6)
H24B	0.464603	0.489992	0.752783	0.112*	0.414 (6)
C25	0.4294 (7)	0.674 (2)	0.7982 (7)	0.096 (7)	0.414 (6)
H25A	0.401029	0.652946	0.797402	0.115*	0.414 (6)
H25B	0.439006	0.708979	0.825302	0.115*	0.414 (6)
C35	0.4299 (10)	0.734 (2)	0.7616 (9)	0.105 (10)	0.414 (6)
H35A	0.457936	0.759292	0.764281	0.126*	0.414 (6)
H35B	0.411206	0.786944	0.762727	0.126*	0.414 (6)
C1	0.3861 (5)	0.7033 (10)	0.5479 (4)	0.063 (3)	0.500 (8)
H1A	0.397511	0.690043	0.522240	0.075*	0.500 (8)
H1B	0.357668	0.679324	0.542505	0.075*	0.500 (8)
C2	0.4559 (5)	0.7956 (10)	0.6033 (5)	0.070 (4)	0.500 (8)
H2C	0.484787	0.815597	0.606276	0.084*	0.500 (8)
H2D	0.446916	0.813046	0.630001	0.084*	0.500 (8)
C3	0.4033 (4)	0.5962 (10)	0.5713 (4)	0.051 (3)	0.414 (7)
H3A	0.430098	0.619937	0.567391	0.062*	0.414 (7)
H3B	0.401092	0.530743	0.562197	0.062*	0.414 (7)
C4	0.4293 (5)	0.8445 (9)	0.5653 (4)	0.064 (3)	0.500 (8)
H4A	0.441830	0.838047	0.539942	0.077*	0.500 (8)
H4B	0.428094	0.911093	0.571952	0.077*	0.500 (8)
C5	0.3854 (4)	0.8053 (10)	0.5546 (4)	0.063 (3)	0.500 (8)
H5A	0.371422	0.819244	0.578346	0.076*	0.500 (8)
H5B	0.369737	0.835157	0.528137	0.076*	0.500 (8)
C6	0.4016 (4)	0.6020 (8)	0.6179 (4)	0.050 (3)	0.414 (7)
H6A	0.407213	0.666373	0.627902	0.060*	0.414 (7)
H6B	0.423389	0.562277	0.634769	0.060*	0.414 (7)
C7	0.4117 (5)	0.6542 (9)	0.5866 (4)	0.067 (3)	0.500 (8)
H7A	0.398279	0.660222	0.611352	0.080*	0.500 (8)
H7B	0.413359	0.587689	0.579954	0.080*	0.500 (8)
C8	0.3697 (5)	0.6500 (13)	0.5437 (4)	0.062 (4)	0.414 (7)
H8A	0.370688	0.640356	0.513100	0.074*	0.414 (7)
H8B	0.373987	0.716505	0.550157	0.074*	0.414 (7)
C9	0.4534 (4)	0.6929 (10)	0.5980 (4)	0.073 (4)	0.500 (8)
H9A	0.468304	0.675213	0.575391	0.088*	0.500 (8)
H9B	0.467868	0.664035	0.625219	0.088*	0.500 (8)
C10	0.3273 (5)	0.6215 (13)	0.5507 (5)	0.074 (5)	0.414 (7)
H10A	0.321471	0.557072	0.540871	0.089*	0.414 (7)
H10B	0.306031	0.661726	0.533391	0.089*	0.414 (7)
C13	0.3255 (5)	0.6291 (11)	0.5985 (5)	0.064 (4)	0.414 (7)
H13A	0.328277	0.694588	0.607547	0.077*	0.414 (7)
H13B	0.298690	0.606161	0.602744	0.077*	0.414 (7)
C17	0.3603 (5)	0.5722 (11)	0.6259 (4)	0.061 (4)	0.414 (7)
H17A	0.360036	0.580418	0.656732	0.074*	0.414 (7)
H17B	0.355943	0.505985	0.618787	0.074*	0.414 (7)
C14	0.4351 (7)	0.9756 (13)	0.6190 (6)	0.081 (5)	0.406 (7)
H14A	0.412279	1.004566	0.629785	0.097*	0.406 (7)
H14B	0.445036	1.020899	0.600220	0.097*	0.406 (7)
C12	0.4192 (5)	0.8900 (12)	0.5928 (7)	0.072 (5)	0.406 (7)
H12A	0.406041	0.848035	0.610407	0.087*	0.406 (7)
H12B	0.398202	0.908309	0.567173	0.087*	0.406 (7)
C19	0.4896 (6)	0.8123 (16)	0.6171 (8)	0.099 (7)	0.406 (7)
H19A	0.479678	0.765404	0.635160	0.119*	0.406 (7)
H19B	0.512220	0.784747	0.605587	0.119*	0.406 (7)
C15	0.4703 (7)	0.9514 (16)	0.6574 (6)	0.090 (6)	0.406 (7)
H15A	0.459002	0.915317	0.678667	0.108*	0.406 (7)
H15B	0.481939	1.009196	0.671540	0.108*	0.406 (7)
C16	0.5052 (6)	0.8951 (14)	0.6441 (6)	0.082 (6)	0.406 (7)
H16A	0.520327	0.935634	0.627735	0.099*	0.406 (7)
H16B	0.524769	0.874462	0.670358	0.099*	0.406 (7)
C11	0.4535 (5)	0.8410 (17)	0.5788 (9)	0.087 (7)	0.406 (7)
H11A	0.464644	0.881476	0.558960	0.105*	0.406 (7)
H11B	0.442492	0.784848	0.562695	0.105*	0.406 (7)
C27	0.4205 (7)	1.0556 (17)	0.6658 (7)	0.062 (5)	0.305 (8)
H27A	0.439817	1.103865	0.660322	0.074*	0.305 (8)
H27B	0.405139	1.031907	0.637842	0.074*	0.305 (8)
C28	0.4450 (7)	0.9745 (16)	0.6932 (7)	0.071 (5)	0.305 (8)
H28A	0.425704	0.924747	0.697072	0.085*	0.305 (8)
H28B	0.465253	0.948328	0.677754	0.085*	0.305 (8)
C20	0.3916 (7)	1.0947 (15)	0.6911 (7)	0.056 (5)	0.305 (8)
H20A	0.370818	1.047853	0.694420	0.067*	0.305 (8)
H20B	0.377118	1.148833	0.676008	0.067*	0.305 (8)
C26	0.4668 (7)	1.0104 (16)	0.7364 (7)	0.067 (5)	0.305 (8)
H26A	0.481742	0.959095	0.753445	0.081*	0.305 (8)
H26B	0.487180	1.057395	0.732318	0.081*	0.305 (8)
C23	0.435 (2)	1.095 (4)	0.752 (2)	0.079 (10)	0.157 (9)
H23	0.427770	1.128078	0.774712	0.095*	0.157 (9)
C29	0.4159 (10)	1.123 (2)	0.7343 (9)	0.051 (5)	0.305 (8)
H2A	0.436008	1.170196	0.729886	0.061*	0.305 (8)
H2B	0.396949	1.152241	0.750345	0.061*	0.305 (8)
C33	0.2915 (10)	1.0689 (15)	0.5455 (8)	0.116 (6)	0.433 (8)
H01P	0.283150	1.134499	0.542165	0.140*	0.433 (8)
H33	0.321524	1.065323	0.547424	0.140*	0.433 (8)
C36	0.2834 (11)	0.9194 (18)	0.5109 (9)	0.140 (8)	0.433 (8)
H36A	0.313505	0.913742	0.514059	0.168*	0.433 (8)
H36B	0.269591	0.887313	0.484255	0.168*	0.433 (8)
C34	0.2708 (10)	1.0180 (17)	0.5100 (9)	0.138 (8)	0.433 (8)
H34A	0.275938	1.046795	0.483375	0.165*	0.433 (8)
H34B	0.240919	1.021209	0.508864	0.165*	0.433 (8)
C30	0.2693 (11)	0.8785 (18)	0.5512 (10)	0.139 (8)	0.433 (8)
H30A	0.240038	0.893039	0.549935	0.167*	0.433 (8)
H30B	0.272720	0.810593	0.552171	0.167*	0.433 (8)
C32	0.2811 (11)	1.0300 (18)	0.5858 (8)	0.119 (7)	0.433 (8)
H32A	0.251024	1.032688	0.583743	0.142*	0.433 (8)
H32B	0.294630	1.066956	0.611067	0.142*	0.433 (8)
C31	0.2968 (12)	0.923 (2)	0.5917 (9)	0.124 (8)	0.433 (8)
H31A	0.326329	0.917903	0.591379	0.149*	0.433 (8)
H31B	0.291626	0.895948	0.618621	0.149*	0.433 (8)
C37	0.4231 (17)	1.006 (3)	0.6675 (16)	0.070 (9)	0.157 (9)
H37A	0.402830	0.998842	0.640067	0.084*	0.157 (9)
H37B	0.448651	0.974101	0.664242	0.084*	0.157 (9)
C38	0.4328 (16)	1.112 (3)	0.6756 (16)	0.074 (9)	0.157 (9)
H38A	0.449784	1.132132	0.655290	0.089*	0.157 (9)
H38B	0.406476	1.145913	0.668245	0.089*	0.157 (9)
C41	0.4536 (17)	1.139 (3)	0.7187 (17)	0.080 (10)	0.157 (9)
H41	0.476470	1.179337	0.724855	0.097*	0.157 (9)
C40	0.4283 (14)	0.980 (3)	0.7446 (17)	0.070 (9)	0.157 (9)
H40A	0.455260	0.948450	0.750933	0.084*	0.157 (9)
H40B	0.411827	0.956085	0.764780	0.084*	0.157 (9)
C39	0.4075 (15)	0.960 (3)	0.7010 (16)	0.074 (9)	0.157 (9)
H39A	0.378147	0.976675	0.697793	0.088*	0.157 (9)
H39B	0.408698	0.892414	0.696475	0.088*	0.157 (9)
C42	0.4376 (9)	1.052 (2)	0.7605 (8)	0.059 (6)	0.305 (8)
H42A	0.418231	1.004634	0.766703	0.071*	0.305 (8)
H42B	0.452732	1.078039	0.788108	0.071*	0.305 (8)
C44	0.4353 (5)	0.2521 (9)	0.7720 (5)	0.086 (5)	0.5
H44A	0.431671	0.318994	0.768224	0.129*	0.5
H44B	0.464085	0.236070	0.773290	0.129*	0.5
H44C	0.427496	0.233286	0.798751	0.129*	0.5
C43	0.4529 (6)	0.3324 (11)	0.8116 (5)	0.099 (5)	0.5
H43A	0.452043	0.266696	0.804249	0.148*	0.5
H43B	0.428730	0.348353	0.823135	0.148*	0.5
H43C	0.477877	0.345412	0.833381	0.148*	0.5
Cl2	0.33339 (8)	0.31738 (12)	0.77509 (7)	0.0633 (6)	0.935 (6)
Cl2A	0.3141 (12)	0.3000 (17)	0.7594 (9)	0.062 (4)	0.065 (6)
Cl	0.2340 (8)	0.3201 (18)	0.6525 (13)	0.061 (4)	0.065 (6)
Zn	0.2965 (7)	0.3589 (13)	0.6963 (7)	0.0431 (7)	0.065 (6)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Zn01	0.0382 (3)	0.0252 (3)	0.0433 (3)	−0.0002 (2)	−0.0113 (2)	−0.0013 (2)
Zn02	0.0537 (4)	0.0246 (3)	0.0309 (3)	−0.0013 (2)	−0.0064 (2)	0.0018 (2)
Zn03	0.0596 (5)	0.0220 (3)	0.0507 (7)	−0.0009 (3)	0.0142 (5)	−0.0012 (4)
Cl04	0.0430 (5)	0.0457 (6)	0.0526 (6)	−0.0019 (5)	−0.0015 (5)	0.0103 (5)
Cl05	0.0673 (7)	0.0277 (5)	0.0586 (7)	0.0098 (5)	−0.0208 (6)	−0.0090 (4)
Cl06	0.0514 (6)	0.0477 (6)	0.0572 (7)	−0.0154 (5)	−0.0083 (5)	0.0045 (5)
Cl07	0.0893 (10)	0.0297 (5)	0.0493 (6)	0.0133 (6)	0.0036 (6)	−0.0018 (4)
Cl09	0.0589 (9)	0.0387 (8)	0.0914 (15)	−0.0130 (6)	0.0217 (10)	−0.0213 (9)
N00A	0.0366 (16)	0.0236 (15)	0.0338 (15)	−0.0030 (12)	−0.0045 (13)	−0.0004 (12)
N00B	0.0366 (17)	0.0273 (16)	0.0436 (18)	−0.0006 (13)	−0.0075 (15)	−0.0040 (14)
N00C	0.0349 (17)	0.0275 (16)	0.0426 (18)	−0.0003 (13)	−0.0056 (14)	−0.0014 (14)
N00D	0.0421 (18)	0.0272 (16)	0.0368 (17)	−0.0002 (14)	−0.0057 (14)	−0.0027 (13)
N00E	0.0346 (16)	0.0324 (17)	0.0373 (17)	0.0008 (13)	−0.0039 (14)	−0.0040 (14)
N00F	0.0366 (17)	0.0239 (15)	0.0435 (18)	0.0013 (13)	−0.0082 (14)	−0.0013 (13)
N00G	0.049 (2)	0.0212 (15)	0.0465 (19)	−0.0031 (14)	0.0021 (16)	−0.0017 (14)
N00H	0.0418 (18)	0.0209 (15)	0.0471 (19)	0.0020 (13)	−0.0158 (16)	−0.0034 (13)
N00I	0.062 (2)	0.0251 (16)	0.0275 (15)	−0.0031 (15)	−0.0059 (15)	−0.0061 (12)
N00J	0.0394 (18)	0.0258 (16)	0.0441 (19)	0.0013 (13)	−0.0117 (15)	0.0001 (14)
N00K	0.049 (2)	0.0256 (16)	0.0451 (19)	−0.0033 (14)	0.0059 (16)	−0.0048 (14)
N00L	0.0437 (19)	0.0284 (16)	0.0334 (16)	0.0011 (14)	−0.0057 (14)	−0.0029 (13)
C00M	0.047 (2)	0.0213 (17)	0.0364 (19)	0.0016 (15)	−0.0019 (17)	0.0007 (14)
C00N	0.038 (2)	0.0294 (19)	0.038 (2)	−0.0005 (16)	−0.0072 (16)	−0.0029 (16)
C00O	0.0367 (19)	0.0315 (19)	0.0314 (17)	0.0006 (15)	−0.0062 (15)	−0.0036 (15)
C00P	0.039 (2)	0.0220 (17)	0.0381 (19)	−0.0007 (14)	−0.0003 (16)	−0.0015 (14)
C00Q	0.041 (2)	0.0209 (17)	0.0373 (19)	0.0030 (15)	−0.0071 (16)	0.0040 (14)
C00R	0.0352 (19)	0.0256 (18)	0.0381 (19)	−0.0014 (14)	−0.0032 (16)	−0.0005 (15)
C00S	0.0360 (19)	0.0295 (19)	0.0319 (17)	0.0027 (15)	−0.0073 (15)	−0.0056 (14)
C00T	0.0349 (19)	0.0216 (17)	0.044 (2)	−0.0009 (14)	−0.0038 (16)	−0.0012 (15)
C00U	0.0385 (19)	0.0204 (16)	0.0358 (18)	0.0003 (14)	0.0009 (15)	−0.0001 (14)
C00V	0.041 (2)	0.035 (2)	0.038 (2)	−0.0022 (17)	−0.0003 (17)	−0.0078 (16)
C00W	0.0362 (19)	0.0235 (17)	0.043 (2)	−0.0028 (14)	−0.0063 (17)	−0.0022 (15)
C00X	0.045 (2)	0.0293 (19)	0.0356 (19)	−0.0010 (16)	−0.0018 (17)	−0.0002 (15)
C00Y	0.042 (2)	0.0312 (19)	0.0289 (17)	0.0019 (16)	−0.0083 (16)	−0.0018 (14)
C00Z	0.038 (2)	0.037 (2)	0.038 (2)	−0.0017 (17)	−0.0024 (17)	−0.0057 (17)
C010	0.041 (2)	0.0258 (18)	0.046 (2)	0.0020 (16)	−0.0108 (18)	−0.0072 (16)
C011	0.046 (2)	0.033 (2)	0.044 (2)	0.0056 (18)	−0.0106 (19)	−0.0059 (18)
C012	0.044 (2)	0.0231 (17)	0.0381 (19)	0.0006 (15)	−0.0052 (17)	0.0008 (15)
C013	0.044 (2)	0.0270 (19)	0.040 (2)	0.0007 (16)	−0.0099 (17)	0.0050 (16)
C014	0.046 (2)	0.0223 (18)	0.049 (2)	−0.0038 (16)	−0.0126 (19)	0.0032 (16)
C015	0.039 (2)	0.0243 (18)	0.047 (2)	−0.0048 (15)	−0.0104 (18)	−0.0047 (16)
C016	0.039 (2)	0.035 (2)	0.044 (2)	0.0014 (17)	0.0026 (18)	−0.0074 (17)
C017	0.043 (2)	0.029 (2)	0.044 (2)	−0.0014 (16)	−0.0025 (18)	−0.0028 (17)
C018	0.040 (2)	0.0263 (19)	0.046 (2)	0.0017 (16)	−0.0066 (18)	−0.0017 (16)
C019	0.048 (2)	0.032 (2)	0.042 (2)	−0.0003 (18)	0.0009 (19)	−0.0123 (17)
C01A	0.044 (2)	0.032 (2)	0.048 (2)	0.0005 (17)	−0.0005 (19)	−0.0046 (18)
C01B	0.051 (2)	0.032 (2)	0.0315 (18)	0.0016 (18)	−0.0075 (18)	0.0015 (15)
C01C	0.051 (3)	0.0205 (19)	0.069 (3)	0.0003 (17)	−0.030 (2)	−0.0069 (19)
C01D	0.076 (3)	0.025 (2)	0.048 (2)	0.004 (2)	−0.020 (2)	0.0002 (18)
C01E	0.048 (2)	0.0227 (19)	0.070 (3)	−0.0024 (17)	−0.028 (2)	−0.0067 (19)
C01F	0.073 (3)	0.029 (2)	0.052 (3)	0.006 (2)	−0.020 (2)	−0.0034 (19)
C01G	0.040 (2)	0.061 (3)	0.066 (3)	−0.003 (2)	0.003 (2)	−0.023 (3)
C01H	0.041 (2)	0.065 (3)	0.060 (3)	−0.010 (2)	0.007 (2)	−0.033 (3)
C01I	0.090 (4)	0.041 (3)	0.041 (2)	−0.022 (3)	0.013 (3)	−0.014 (2)
C01J	0.082 (4)	0.034 (2)	0.047 (2)	−0.018 (2)	0.015 (2)	−0.0113 (19)
O01K	0.042 (3)	0.032 (3)	0.038 (3)	−0.007 (2)	0.000 (2)	−0.004 (2)
C01L	0.062 (3)	0.098 (5)	0.052 (3)	−0.042 (3)	0.017 (3)	−0.034 (3)
C01M	0.073 (4)	0.098 (5)	0.058 (3)	−0.043 (4)	0.023 (3)	−0.042 (3)
O01N	0.056 (4)	0.035 (3)	0.060 (4)	−0.012 (3)	0.011 (3)	−0.006 (3)
O	0.039 (3)	0.040 (3)	0.061 (4)	0.001 (3)	0.006 (3)	−0.007 (3)
O01P	0.046 (4)	0.044 (4)	0.068 (5)	−0.010 (3)	−0.007 (3)	−0.006 (3)
C01Q	0.052 (9)	0.054 (8)	0.057 (8)	0.020 (6)	0.026 (6)	0.000 (6)
C01T	0.055 (7)	0.042 (6)	0.053 (7)	−0.005 (5)	0.015 (6)	−0.004 (5)
C02P	0.050 (5)	0.056 (6)	0.051 (6)	0.004 (5)	0.010 (5)	0.016 (5)
C02K	0.047 (5)	0.058 (6)	0.048 (5)	0.000 (5)	0.007 (4)	0.007 (5)
C02R	0.078 (8)	0.064 (7)	0.037 (5)	0.017 (6)	0.017 (5)	0.009 (5)
C028	0.076 (9)	0.064 (9)	0.050 (7)	0.027 (7)	0.015 (6)	0.015 (6)
O01R	0.057 (4)	0.048 (4)	0.048 (4)	0.004 (3)	−0.001 (3)	0.002 (3)
C01S	0.033 (4)	0.036 (5)	0.053 (6)	−0.005 (3)	0.003 (4)	−0.002 (4)
O1	0.060 (4)	0.067 (5)	0.044 (4)	−0.003 (4)	−0.010 (3)	0.001 (3)
C01V	0.040 (5)	0.054 (7)	0.063 (8)	−0.008 (4)	0.009 (5)	−0.020 (5)
C01W	0.036 (4)	0.037 (4)	0.042 (5)	−0.003 (3)	0.009 (4)	−0.010 (4)
O2	0.107 (7)	0.044 (4)	0.079 (6)	0.010 (5)	0.021 (6)	0.010 (4)
C01Y	0.040 (5)	0.060 (8)	0.047 (6)	0.004 (5)	−0.011 (5)	0.000 (5)
C01Z	0.033 (4)	0.037 (4)	0.037 (4)	0.003 (3)	−0.002 (3)	−0.008 (3)
C020	0.036 (4)	0.040 (5)	0.051 (5)	−0.012 (4)	0.013 (4)	−0.016 (4)
C021	0.032 (4)	0.039 (5)	0.087 (8)	0.002 (4)	−0.018 (5)	−0.019 (5)
C022	0.053 (5)	0.034 (4)	0.049 (5)	−0.005 (4)	0.006 (4)	−0.008 (4)
C023	0.040 (4)	0.048 (5)	0.046 (5)	−0.009 (4)	0.001 (4)	−0.010 (4)
C024	0.045 (5)	0.042 (5)	0.047 (5)	−0.006 (4)	0.008 (4)	−0.002 (4)
C029	0.044 (5)	0.043 (5)	0.046 (5)	−0.011 (4)	0.006 (4)	−0.017 (4)
C02B	0.045 (5)	0.041 (5)	0.049 (5)	−0.004 (4)	0.014 (4)	−0.002 (4)
C02C	0.040 (4)	0.032 (4)	0.053 (5)	−0.013 (3)	0.010 (4)	−0.015 (4)
O02D	0.130 (7)	0.053 (4)	0.059 (5)	−0.006 (5)	−0.016 (5)	0.002 (4)
C02E	0.045 (5)	0.037 (5)	0.055 (5)	0.001 (4)	−0.006 (4)	−0.003 (4)
C02F	0.059 (6)	0.037 (5)	0.086 (8)	−0.013 (5)	0.011 (6)	−0.001 (5)
C02G	0.047 (5)	0.044 (5)	0.037 (4)	−0.006 (4)	0.011 (4)	−0.006 (4)
C02H	0.037 (4)	0.042 (5)	0.046 (5)	−0.007 (4)	0.010 (4)	−0.010 (4)
C02I	0.038 (4)	0.050 (5)	0.046 (5)	−0.009 (4)	0.013 (4)	−0.003 (4)
C02L	0.062 (6)	0.055 (6)	0.049 (6)	−0.012 (5)	−0.012 (5)	0.008 (5)
C026	0.073 (7)	0.060 (7)	0.043 (6)	−0.003 (6)	−0.011 (5)	0.011 (5)
C02W	0.098 (8)	0.056 (6)	0.048 (5)	−0.014 (6)	−0.016 (6)	0.006 (5)
C02T	0.120 (10)	0.052 (6)	0.052 (6)	−0.012 (7)	−0.013 (6)	−0.003 (5)
C025	0.110 (10)	0.045 (6)	0.059 (8)	−0.018 (7)	−0.008 (8)	−0.009 (6)
C02A	0.083 (8)	0.062 (7)	0.044 (6)	−0.013 (6)	−0.024 (6)	0.010 (6)
C02U	0.048 (5)	0.042 (5)	0.057 (6)	0.004 (4)	−0.002 (4)	0.009 (4)
C02V	0.060 (6)	0.060 (7)	0.047 (5)	0.009 (5)	0.007 (5)	0.015 (5)
C18	0.080 (11)	0.079 (11)	0.065 (9)	−0.013 (9)	0.008 (8)	0.006 (8)
C21	0.130 (18)	0.061 (10)	0.051 (10)	−0.033 (11)	−0.024 (11)	0.000 (8)
C22	0.091 (13)	0.113 (16)	0.067 (10)	0.025 (12)	0.012 (9)	0.022 (11)
C24	0.15 (2)	0.053 (10)	0.059 (11)	−0.041 (11)	−0.012 (12)	−0.002 (9)
C25	0.077 (12)	0.15 (2)	0.056 (11)	−0.002 (15)	0.014 (9)	0.003 (14)
C35	0.14 (2)	0.10 (2)	0.083 (16)	0.045 (18)	0.040 (15)	0.006 (15)
C1	0.069 (8)	0.069 (8)	0.049 (6)	−0.002 (7)	0.010 (6)	0.005 (6)
C2	0.079 (10)	0.064 (8)	0.057 (7)	0.003 (7)	−0.008 (7)	0.003 (6)
C3	0.056 (7)	0.052 (7)	0.044 (6)	0.005 (6)	0.005 (5)	0.005 (6)
C4	0.074 (9)	0.052 (7)	0.061 (7)	0.006 (6)	0.002 (7)	0.006 (5)
C5	0.054 (6)	0.078 (9)	0.059 (6)	0.013 (6)	0.017 (5)	0.000 (6)
C6	0.070 (8)	0.035 (6)	0.041 (6)	−0.006 (5)	0.006 (5)	−0.002 (4)
C7	0.090 (9)	0.052 (7)	0.052 (6)	−0.001 (6)	−0.001 (6)	−0.007 (5)
C8	0.061 (9)	0.082 (11)	0.040 (6)	0.026 (8)	0.006 (6)	0.002 (7)
C9	0.074 (8)	0.070 (8)	0.063 (7)	0.018 (7)	−0.012 (6)	0.004 (6)
C10	0.070 (9)	0.095 (12)	0.046 (7)	0.027 (9)	−0.011 (7)	−0.001 (7)
C13	0.061 (8)	0.069 (10)	0.065 (8)	0.009 (7)	0.019 (7)	0.005 (7)
C17	0.070 (9)	0.064 (9)	0.046 (7)	−0.011 (7)	0.004 (6)	0.007 (6)
C14	0.109 (14)	0.064 (10)	0.079 (11)	0.018 (10)	0.038 (11)	0.011 (9)
C12	0.062 (9)	0.065 (10)	0.097 (13)	−0.004 (8)	0.035 (9)	0.001 (9)
C19	0.069 (12)	0.097 (16)	0.14 (2)	−0.010 (11)	0.035 (13)	−0.032 (14)
C15	0.100 (14)	0.113 (17)	0.063 (10)	0.005 (12)	0.031 (10)	0.014 (10)
C16	0.082 (12)	0.096 (14)	0.068 (10)	−0.016 (10)	0.015 (9)	0.027 (10)
C11	0.040 (8)	0.102 (17)	0.115 (19)	0.000 (9)	0.007 (10)	−0.029 (14)
C27	0.057 (9)	0.055 (10)	0.069 (10)	0.008 (8)	0.005 (8)	−0.006 (9)
C28	0.066 (10)	0.070 (11)	0.074 (10)	0.010 (9)	0.006 (9)	−0.022 (9)
C20	0.062 (10)	0.050 (9)	0.056 (10)	0.005 (8)	0.011 (8)	0.008 (8)
C26	0.066 (10)	0.070 (10)	0.063 (9)	0.007 (9)	0.009 (8)	−0.009 (8)
C23	0.083 (19)	0.059 (16)	0.09 (2)	0.005 (15)	0.011 (17)	0.014 (15)
C29	0.052 (11)	0.061 (11)	0.046 (9)	0.002 (8)	0.021 (9)	−0.006 (8)
C33	0.169 (16)	0.082 (11)	0.106 (12)	−0.034 (11)	0.048 (12)	−0.031 (10)
C36	0.199 (18)	0.101 (12)	0.115 (13)	−0.060 (13)	0.022 (13)	−0.023 (11)
C34	0.189 (17)	0.093 (12)	0.120 (13)	−0.036 (13)	0.007 (13)	−0.002 (11)
C30	0.210 (19)	0.090 (13)	0.114 (14)	−0.051 (13)	0.023 (14)	−0.004 (11)
C32	0.186 (17)	0.099 (13)	0.088 (12)	−0.018 (13)	0.068 (12)	−0.039 (10)
C31	0.197 (19)	0.099 (14)	0.083 (13)	−0.018 (14)	0.045 (13)	−0.004 (11)
C37	0.081 (18)	0.046 (14)	0.078 (17)	−0.001 (14)	0.003 (15)	−0.008 (14)
C38	0.096 (18)	0.036 (14)	0.083 (18)	0.005 (14)	0.005 (16)	−0.004 (13)
C41	0.088 (19)	0.051 (15)	0.095 (19)	−0.006 (14)	0.003 (16)	0.002 (14)
C40	0.073 (17)	0.046 (14)	0.088 (18)	−0.006 (13)	0.011 (15)	0.030 (14)
C39	0.076 (17)	0.041 (13)	0.095 (18)	−0.017 (13)	−0.003 (15)	0.000 (14)
C42	0.058 (10)	0.076 (12)	0.052 (10)	0.000 (9)	0.030 (8)	−0.006 (9)
C44	0.112 (12)	0.043 (6)	0.094 (10)	0.013 (7)	0.001 (9)	0.023 (7)
C43	0.121 (9)	0.073 (7)	0.084 (7)	−0.006 (7)	−0.017 (7)	0.027 (6)
Cl2	0.1064 (16)	0.0342 (7)	0.0511 (9)	0.0218 (8)	0.0209 (10)	0.0130 (6)
Cl2A	0.105 (10)	0.037 (7)	0.049 (8)	0.024 (8)	0.029 (7)	−0.003 (7)
Cl	0.059 (8)	0.033 (7)	0.093 (9)	−0.019 (6)	0.021 (8)	−0.034 (7)
Zn	0.0591 (11)	0.0211 (10)	0.0504 (13)	−0.0014 (10)	0.0145 (12)	−0.0012 (12)

Geometric parameters (Å, º)

Zn01—Cl04	2.2094 (15)	C02F—H02G	0.9800
Zn01—Cl05	2.2150 (13)	C02G—C02I	1.412 (14)
Zn01—N00B	2.061 (4)	C02I—H02I	0.9500
Zn01—N00H^i	2.058 (3)	C02L—C026	1.3900
Zn02—Cl06	2.2060 (16)	C02L—C02A	1.3900
Zn02—Cl07	2.2105 (14)	C026—H026	0.9500
Zn02—N00A	2.056 (3)	C026—C02W	1.3900
Zn02—N00I^ii	2.065 (3)	C02W—H02W	0.9500
Zn03—Cl09	2.206 (2)	C02W—C02T	1.3900
Zn03—N00G	2.051 (4)	C02T—C025	1.3900
Zn03—N00K	2.063 (4)	C025—H025	0.9500
Zn03—Cl2	2.2062 (19)	C025—C02A	1.3900
N00A—C00M	1.349 (5)	C02A—H02H	0.9500
N00A—C013	1.353 (5)	C02U—H02U	0.9500
N00B—C00Z	1.342 (5)	C18—H18A	0.9900
N00B—C019	1.344 (6)	C18—H18B	0.9900
N00C—C00U	1.324 (5)	C18—C24	1.51 (2)
N00C—C00W	1.345 (5)	C18—C25	1.56 (3)
N00D—C00N	1.329 (5)	C21—H21A	0.9900
N00D—C00Y	1.337 (6)	C21—H21B	0.9900
N00E—C00N	1.345 (5)	C21—C22	1.49 (3)
N00E—C00S	1.330 (6)	C21—C24	1.56 (2)
N00F—C00T	1.342 (5)	C22—H22A	0.9900
N00F—C00U	1.338 (5)	C22—H22B	0.9900
N00G—C01A	1.331 (6)	C22—C35	1.49 (3)
N00G—C01F	1.334 (6)	C24—H24A	0.9900
N00G—Zn	2.034 (19)	C24—H24B	0.9900
N00H—C015	1.339 (5)	C25—H25A	0.9900
N00H—C01E	1.342 (5)	C25—H25B	0.9900
N00I—C011	1.337 (6)	C25—C35	1.46 (4)
N00I—C01I	1.323 (7)	C35—H35A	0.9900
N00J—C00T	1.333 (5)	C35—H35B	0.9900
N00J—C00W	1.334 (5)	C1—H1A	0.9900
N00K—C01G	1.309 (6)	C1—H1B	0.9900
N00K—C01M	1.318 (7)	C1—C5	1.493 (19)
N00K—Zn	1.91 (2)	C1—C7	1.516 (18)
N00L—C00S	1.341 (5)	C2—H2C	0.9900
N00L—C00Y	1.342 (6)	C2—H2D	0.9900
C00M—H00M	0.9500	C2—C4	1.515 (17)
C00M—C00Q	1.377 (5)	C2—C9	1.498 (19)
C00N—C00X	1.466 (7)	C3—H3A	0.9900
C00O—C00S	1.487 (6)	C3—H3B	0.9900
C00O—C00V	1.381 (6)	C3—C6	1.495 (17)
C00O—C016	1.394 (6)	C3—C8	1.488 (18)
C00P—C00U	1.485 (5)	C4—H4A	0.9900
C00P—C017	1.385 (6)	C4—H4B	0.9900
C00P—C01D	1.376 (6)	C4—C5	1.54 (2)
C00Q—H00Q	0.9500	C5—H5A	0.9900
C00Q—C00R	1.397 (5)	C5—H5B	0.9900
C00R—C00T	1.474 (5)	C6—H6A	0.9900
C00R—C014	1.394 (6)	C6—H6B	0.9900
C00V—H00V	0.9500	C6—C17	1.51 (2)
C00V—C00Z	1.383 (6)	C7—H7A	0.9900
C00W—C018	1.478 (6)	C7—H7B	0.9900
C00X—C01H	1.369 (7)	C7—C9	1.47 (2)
C00X—C01L	1.366 (6)	C8—H8A	0.9900
C00Y—C01B	1.476 (6)	C8—H8B	0.9900
C00Z—H00Z	0.9500	C8—C10	1.53 (2)
C010—H010	0.9500	C9—H9A	0.9900
C010—C011	1.378 (6)	C9—H9B	0.9900
C010—C01B	1.381 (7)	C10—H10A	0.9900
C011—H011	0.9500	C10—H10B	0.9900
C012—H012	0.9500	C10—C13	1.54 (2)
C012—C015	1.373 (6)	C13—H13A	0.9900
C012—C018	1.377 (6)	C13—H13B	0.9900
C013—H013	0.9500	C13—C17	1.53 (2)
C013—C014	1.368 (6)	C17—H17A	0.9900
C014—H014	0.9500	C17—H17B	0.9900
C015—H015	0.9500	C14—H14A	0.9900
C016—H016	0.9500	C14—H14B	0.9900
C016—C019	1.367 (6)	C14—C12	1.52 (3)
C017—H017	0.9500	C14—C15	1.55 (3)
C017—C01A	1.387 (6)	C12—H12A	0.9900
C018—C01C	1.401 (6)	C12—H12B	0.9900
C019—H019	0.9500	C12—C11	1.49 (2)
C01A—H01A	0.9500	C19—H19A	0.9900
C01B—C01J	1.396 (7)	C19—H19B	0.9900
C01C—H01C	0.9500	C19—C16	1.50 (3)
C01C—C01E	1.383 (6)	C19—C11	1.57 (3)
C01D—H01D	0.9500	C15—H15A	0.9900
C01D—C01F	1.373 (6)	C15—H15B	0.9900
C01E—H01E	0.9500	C15—C16	1.55 (3)
C01F—H01F	0.9500	C16—H16A	0.9900
C01G—H01G	0.9500	C16—H16B	0.9900
C01G—C01H	1.380 (8)	C11—H11A	0.9900
C01H—H01H	0.9500	C11—H11B	0.9900
C01I—H01I	0.9500	C27—H27A	0.9900
C01I—C01J	1.382 (6)	C27—H27B	0.9900
C01J—H01J	0.9500	C27—C28	1.58 (3)
O01K—C020	1.388 (10)	C27—C20	1.49 (3)
O01K—C029	1.379 (11)	C28—H28A	0.9900
C01L—H01L	0.9500	C28—H28B	0.9900
C01L—C01M	1.381 (8)	C28—C26	1.50 (3)
C01M—H01M	0.9500	C20—H20A	0.9900
O01N—C022	1.370 (11)	C20—H20B	0.9900
O01N—C02F	1.442 (12)	C20—C29	1.50 (3)
O—C02H	1.226 (12)	C26—H26A	0.9900
O01P—C01S	1.330 (12)	C26—H26B	0.9900
O01P—C02E	1.436 (12)	C26—C42	1.49 (3)
C01Q—C01T	1.3900	C23—H23	0.9500
C01Q—C028	1.3900	C23—C41	1.47 (8)
C01Q—O2	1.336 (11)	C23—C40	1.69 (7)
C01T—H01T	0.9500	C29—H2A	0.9900
C01T—C02P	1.3900	C29—H2B	0.9900
C02P—C02K	1.3900	C29—C42	1.42 (4)
C02P—O01R	1.351 (9)	C33—H01P	0.9900
C02K—C02R	1.3900	C33—H33	0.9900
C02K—C02V	1.498 (14)	C33—C34	1.40 (3)
C02R—H02R	0.9500	C33—C32	1.51 (3)
C02R—C028	1.3900	C36—H36A	0.9900
C028—H028	0.9500	C36—H36B	0.9900
O01R—C02U	1.367 (13)	C36—C34	1.49 (3)
C01S—C01Z	1.394 (12)	C36—C30	1.57 (4)
C01S—C021	1.471 (14)	C34—H34A	0.9900
O1—C02V	1.239 (14)	C34—H34B	0.9900
C01V—H01V	0.9500	C30—H30A	0.9900
C01V—C01W	1.425 (14)	C30—H30B	0.9900
C01V—C021	1.322 (18)	C30—C31	1.55 (4)
C01W—C020	1.409 (15)	C32—H32A	0.9900
C01W—C02H	1.491 (13)	C32—H32B	0.9900
O2—C44^iii	1.449 (18)	C32—C31	1.63 (4)
C01Y—C02L	1.482 (16)	C31—H31A	0.9900
C01Y—C02U	1.353 (16)	C31—H31B	0.9900
C01Y—C02V	1.469 (17)	C37—H37A	0.9900
C01Z—H01Z	0.9500	C37—H37B	0.9900
C01Z—C020	1.335 (13)	C37—C38	1.58 (6)
C021—H021	0.9500	C37—C39	1.44 (7)
C022—C024	1.382 (14)	C38—H38A	0.9900
C022—C02B	1.386 (14)	C38—H38B	0.9900
C023—H023	0.9500	C38—C41	1.45 (7)
C023—C024	1.408 (14)	C41—H41	0.9500
C023—C02G	1.408 (13)	C40—H40A	0.9900
C024—H024	0.9500	C40—H40B	0.9900
C029—H029	0.9500	C40—C39	1.44 (7)
C029—C02C	1.333 (14)	C39—H39A	0.9900
C02B—H02B	0.9500	C39—H39B	0.9900
C02B—C02I	1.364 (13)	C42—H42A	0.9900
C02C—C02G	1.476 (13)	C42—H42B	0.9900
C02C—C02H	1.469 (12)	C44—H44A	0.9800
O02D—C02T	1.384 (12)	C44—H44B	0.9800
O02D—C43	1.459 (17)	C44—H44C	0.9800
C02E—H02A	0.9800	C43—H43A	0.9800
C02E—H02C	0.9800	C43—H43B	0.9800
C02E—H02D	0.9800	C43—H43C	0.9800
C02F—H02E	0.9800	Cl2A—Zn	2.14 (3)
C02F—H02F	0.9800	Cl—Zn	2.31 (3)
Cl04—Zn01—Cl05	126.94 (6)	C24—C18—H18B	109.9
N00B—Zn01—Cl04	105.65 (11)	C24—C18—C25	109.0 (18)
N00B—Zn01—Cl05	108.25 (12)	C25—C18—H18A	109.9
N00H^i—Zn01—Cl04	106.63 (13)	C25—C18—H18B	109.9
N00H^i—Zn01—Cl05	105.34 (11)	H21A—C21—H21B	108.2
N00H^i—Zn01—N00B	101.21 (15)	C22—C21—H21A	109.8
Cl06—Zn02—Cl07	124.74 (6)	C22—C21—H21B	109.8
N00A—Zn02—Cl06	108.70 (11)	C22—C21—C24	110 (2)
N00A—Zn02—Cl07	106.70 (11)	C24—C21—H21A	109.8
N00A—Zn02—N00I^ii	99.11 (14)	C24—C21—H21B	109.8
N00I^ii—Zn02—Cl06	106.56 (13)	C21—C22—H22A	109.5
N00I^ii—Zn02—Cl07	108.08 (12)	C21—C22—H22B	109.5
Cl09—Zn03—Cl2	124.91 (10)	C21—C22—C35	110.5 (17)
N00G—Zn03—Cl09	108.12 (13)	H22A—C22—H22B	108.1
N00G—Zn03—N00K	103.45 (16)	C35—C22—H22A	109.5
N00G—Zn03—Cl2	104.52 (12)	C35—C22—H22B	109.5
N00K—Zn03—Cl09	105.59 (12)	C18—C24—C21	112.5 (15)
N00K—Zn03—Cl2	108.37 (13)	C18—C24—H24A	109.1
C00M—N00A—Zn02	119.8 (3)	C18—C24—H24B	109.1
C00M—N00A—C013	117.8 (3)	C21—C24—H24A	109.1
C013—N00A—Zn02	122.2 (3)	C21—C24—H24B	109.1
C00Z—N00B—Zn01	120.5 (3)	H24A—C24—H24B	107.8
C00Z—N00B—C019	118.7 (4)	C18—C25—H25A	109.6
C019—N00B—Zn01	120.2 (3)	C18—C25—H25B	109.6
C00U—N00C—C00W	114.8 (3)	H25A—C25—H25B	108.1
C00N—N00D—C00Y	114.9 (4)	C35—C25—C18	110.3 (18)
C00S—N00E—C00N	114.6 (4)	C35—C25—H25A	109.6
C00U—N00F—C00T	114.6 (3)	C35—C25—H25B	109.6
C01A—N00G—Zn03	121.6 (3)	C22—C35—H35A	108.6
C01A—N00G—C01F	118.3 (4)	C22—C35—H35B	108.6
C01A—N00G—Zn	110.9 (7)	C25—C35—C22	114 (2)
C01F—N00G—Zn03	120.1 (3)	C25—C35—H35A	108.6
C01F—N00G—Zn	130.7 (7)	C25—C35—H35B	108.6
C015—N00H—Zn01^iv	121.8 (3)	H35A—C35—H35B	107.6
C015—N00H—C01E	118.0 (4)	H1A—C1—H1B	107.9
C01E—N00H—Zn01^iv	119.9 (3)	C5—C1—H1A	109.2
C011—N00I—Zn02^v	120.4 (3)	C5—C1—H1B	109.2
C01I—N00I—Zn02^v	120.4 (3)	C5—C1—C7	111.9 (11)
C01I—N00I—C011	118.6 (4)	C7—C1—H1A	109.2
C00T—N00J—C00W	115.5 (4)	C7—C1—H1B	109.2
C01G—N00K—Zn03	122.9 (4)	H2C—C2—H2D	108.0
C01G—N00K—C01M	117.4 (5)	C4—C2—H2C	109.3
C01G—N00K—Zn	114.7 (7)	C4—C2—H2D	109.3
C01M—N00K—Zn03	119.7 (3)	C9—C2—H2C	109.3
C01M—N00K—Zn	127.4 (7)	C9—C2—H2D	109.3
C00S—N00L—C00Y	113.9 (4)	C9—C2—C4	111.4 (11)
N00A—C00M—H00M	118.6	H3A—C3—H3B	107.9
N00A—C00M—C00Q	122.8 (4)	C6—C3—H3A	109.2
C00Q—C00M—H00M	118.6	C6—C3—H3B	109.2
N00D—C00N—N00E	125.1 (4)	C8—C3—H3A	109.2
N00D—C00N—C00X	117.8 (4)	C8—C3—H3B	109.2
N00E—C00N—C00X	117.1 (4)	C8—C3—C6	112.0 (12)
C00V—C00O—C00S	121.4 (4)	C2—C4—H4A	109.2
C00V—C00O—C016	118.7 (4)	C2—C4—H4B	109.2
C016—C00O—C00S	119.9 (4)	C2—C4—C5	111.9 (12)
C017—C00P—C00U	120.9 (4)	H4A—C4—H4B	107.9
C01D—C00P—C00U	121.1 (4)	C5—C4—H4A	109.2
C01D—C00P—C017	117.9 (4)	C5—C4—H4B	109.2
C00M—C00Q—H00Q	120.4	C1—C5—C4	110.8 (11)
C00M—C00Q—C00R	119.2 (4)	C1—C5—H5A	109.5
C00R—C00Q—H00Q	120.4	C1—C5—H5B	109.5
C00Q—C00R—C00T	121.2 (4)	C4—C5—H5A	109.5
C014—C00R—C00Q	117.8 (4)	C4—C5—H5B	109.5
C014—C00R—C00T	121.0 (4)	H5A—C5—H5B	108.1
N00E—C00S—N00L	125.8 (4)	C3—C6—H6A	109.2
N00E—C00S—C00O	117.1 (3)	C3—C6—H6B	109.2
N00L—C00S—C00O	117.1 (4)	C3—C6—C17	112.1 (11)
N00F—C00T—C00R	116.7 (3)	H6A—C6—H6B	107.9
N00J—C00T—N00F	124.7 (4)	C17—C6—H6A	109.2
N00J—C00T—C00R	118.6 (4)	C17—C6—H6B	109.2
N00C—C00U—N00F	125.8 (4)	C1—C7—H7A	109.4
N00C—C00U—C00P	117.4 (3)	C1—C7—H7B	109.4
N00F—C00U—C00P	116.7 (3)	H7A—C7—H7B	108.0
C00O—C00V—H00V	120.3	C9—C7—C1	111.1 (12)
C00O—C00V—C00Z	119.3 (4)	C9—C7—H7A	109.4
C00Z—C00V—H00V	120.3	C9—C7—H7B	109.4
N00C—C00W—C018	116.4 (3)	C3—C8—H8A	109.2
N00J—C00W—N00C	124.6 (4)	C3—C8—H8B	109.2
N00J—C00W—C018	118.9 (4)	C3—C8—C10	111.9 (14)
C01H—C00X—C00N	120.2 (4)	H8A—C8—H8B	107.9
C01L—C00X—C00N	122.1 (4)	C10—C8—H8A	109.2
C01L—C00X—C01H	117.7 (5)	C10—C8—H8B	109.2
N00D—C00Y—N00L	125.5 (4)	C2—C9—H9A	108.3
N00D—C00Y—C01B	117.5 (4)	C2—C9—H9B	108.3
N00L—C00Y—C01B	117.1 (4)	C7—C9—C2	115.7 (12)
N00B—C00Z—C00V	121.8 (4)	C7—C9—H9A	108.3
N00B—C00Z—H00Z	119.1	C7—C9—H9B	108.3
C00V—C00Z—H00Z	119.1	H9A—C9—H9B	107.4
C011—C010—H010	120.0	C8—C10—H10A	109.5
C011—C010—C01B	120.1 (5)	C8—C10—H10B	109.5
C01B—C010—H010	120.0	C8—C10—C13	110.8 (13)
N00I—C011—C010	121.9 (5)	H10A—C10—H10B	108.1
N00I—C011—H011	119.0	C13—C10—H10A	109.5
C010—C011—H011	119.0	C13—C10—H10B	109.5
C015—C012—H012	120.2	C10—C13—H13A	109.7
C015—C012—C018	119.5 (4)	C10—C13—H13B	109.7
C018—C012—H012	120.2	H13A—C13—H13B	108.2
N00A—C013—H013	118.7	C17—C13—C10	109.9 (12)
N00A—C013—C014	122.6 (4)	C17—C13—H13A	109.7
C014—C013—H013	118.7	C17—C13—H13B	109.7
C00R—C014—H014	120.1	C6—C17—C13	110.8 (12)
C013—C014—C00R	119.8 (4)	C6—C17—H17A	109.5
C013—C014—H014	120.1	C6—C17—H17B	109.5
N00H—C015—C012	122.7 (4)	C13—C17—H17A	109.5
N00H—C015—H015	118.6	C13—C17—H17B	109.5
C012—C015—H015	118.6	H17A—C17—H17B	108.1
C00O—C016—H016	120.6	H14A—C14—H14B	108.0
C019—C016—C00O	118.7 (4)	C12—C14—H14A	109.4
C019—C016—H016	120.6	C12—C14—H14B	109.4
C00P—C017—H017	120.3	C12—C14—C15	111.4 (16)
C00P—C017—C01A	119.3 (4)	C15—C14—H14A	109.4
C01A—C017—H017	120.3	C15—C14—H14B	109.4
C012—C018—C00W	121.6 (4)	C14—C12—H12A	109.5
C012—C018—C01C	118.6 (4)	C14—C12—H12B	109.5
C01C—C018—C00W	119.8 (4)	H12A—C12—H12B	108.1
N00B—C019—C016	122.7 (4)	C11—C12—C14	110.5 (15)
N00B—C019—H019	118.6	C11—C12—H12A	109.5
C016—C019—H019	118.6	C11—C12—H12B	109.5
N00G—C01A—C017	122.2 (4)	H19A—C19—H19B	108.1
N00G—C01A—H01A	118.9	C16—C19—H19A	109.6
C017—C01A—H01A	118.9	C16—C19—H19B	109.6
C010—C01B—C00Y	121.7 (4)	C16—C19—C11	110.3 (19)
C010—C01B—C01J	117.5 (4)	C11—C19—H19A	109.6
C01J—C01B—C00Y	120.8 (5)	C11—C19—H19B	109.6
C018—C01C—H01C	120.9	C14—C15—H15A	109.0
C01E—C01C—C018	118.2 (4)	C14—C15—H15B	109.0
C01E—C01C—H01C	120.9	C14—C15—C16	113.1 (15)
C00P—C01D—H01D	120.2	H15A—C15—H15B	107.8
C01F—C01D—C00P	119.5 (4)	C16—C15—H15A	109.0
C01F—C01D—H01D	120.2	C16—C15—H15B	109.0
N00H—C01E—C01C	123.0 (4)	C19—C16—C15	112.7 (17)
N00H—C01E—H01E	118.5	C19—C16—H16A	109.0
C01C—C01E—H01E	118.5	C19—C16—H16B	109.0
N00G—C01F—C01D	122.8 (4)	C15—C16—H16A	109.0
N00G—C01F—H01F	118.6	C15—C16—H16B	109.0
C01D—C01F—H01F	118.6	H16A—C16—H16B	107.8
N00K—C01G—H01G	118.2	C12—C11—C19	114 (2)
N00K—C01G—C01H	123.6 (5)	C12—C11—H11A	108.8
C01H—C01G—H01G	118.2	C12—C11—H11B	108.8
C00X—C01H—C01G	118.9 (5)	C19—C11—H11A	108.8
C00X—C01H—H01H	120.5	C19—C11—H11B	108.8
C01G—C01H—H01H	120.5	H11A—C11—H11B	107.7
N00I—C01I—H01I	118.5	H27A—C27—H27B	108.5
N00I—C01I—C01J	123.0 (5)	C28—C27—H27A	110.2
C01J—C01I—H01I	118.5	C28—C27—H27B	110.2
C01B—C01J—H01J	120.6	C20—C27—H27A	110.2
C01I—C01J—C01B	118.8 (5)	C20—C27—H27B	110.2
C01I—C01J—H01J	120.6	C20—C27—C28	107.6 (19)
C029—O01K—C020	118.3 (7)	C27—C28—H28A	109.7
C00X—C01L—H01L	120.3	C27—C28—H28B	109.7
C00X—C01L—C01M	119.4 (5)	H28A—C28—H28B	108.2
C01M—C01L—H01L	120.3	C26—C28—C27	109.7 (18)
N00K—C01M—C01L	122.9 (5)	C26—C28—H28A	109.7
N00K—C01M—H01M	118.6	C26—C28—H28B	109.7
C01L—C01M—H01M	118.6	C27—C20—H20A	110.1
C022—O01N—C02F	116.7 (8)	C27—C20—H20B	110.1
C01T—C01Q—C028	120.0	C27—C20—C29	108 (2)
O2—C01Q—C01T	125.7 (8)	H20A—C20—H20B	108.4
O2—C01Q—C028	114.0 (8)	C29—C20—H20A	110.1
C01Q—C01T—H01T	120.0	C29—C20—H20B	110.1
C02P—C01T—C01Q	120.0	C28—C26—H26A	109.3
C02P—C01T—H01T	120.0	C28—C26—H26B	109.3
C01T—C02P—C02K	120.0	H26A—C26—H26B	107.9
O01R—C02P—C01T	116.2 (6)	C42—C26—C28	112 (2)
O01R—C02P—C02K	123.8 (6)	C42—C26—H26A	109.3
C02P—C02K—C02V	118.9 (6)	C42—C26—H26B	109.3
C02R—C02K—C02P	120.0	C41—C23—H23	123.4
C02R—C02K—C02V	121.0 (6)	C41—C23—C40	113 (5)
C02K—C02R—H02R	120.0	C40—C23—H23	123.4
C02K—C02R—C028	120.0	C20—C29—H2A	108.1
C028—C02R—H02R	120.0	C20—C29—H2B	108.1
C01Q—C028—H028	120.0	H2A—C29—H2B	107.3
C02R—C028—C01Q	120.0	C42—C29—C20	117 (2)
C02R—C028—H028	120.0	C42—C29—H2A	108.1
C02P—O01R—C02U	117.7 (8)	C42—C29—H2B	108.1
O01P—C01S—C01Z	127.9 (9)	H01P—C33—H33	108.3
O01P—C01S—C021	113.7 (8)	C34—C33—H01P	109.9
C01Z—C01S—C021	118.4 (9)	C34—C33—H33	109.9
C01W—C01V—H01V	119.2	C34—C33—C32	109 (2)
C021—C01V—H01V	119.2	C32—C33—H01P	109.9
C021—C01V—C01W	121.5 (11)	C32—C33—H33	109.9
C01V—C01W—C02H	122.0 (10)	H36A—C36—H36B	108.9
C020—C01W—C01V	116.5 (10)	C34—C36—H36A	110.9
C020—C01W—C02H	121.5 (8)	C34—C36—H36B	110.9
C01Q—O2—C44^iii	116.5 (9)	C34—C36—C30	104 (3)
C02U—C01Y—C02L	119.0 (10)	C30—C36—H36A	110.9
C02U—C01Y—C02V	119.1 (12)	C30—C36—H36B	110.9
C02V—C01Y—C02L	121.7 (11)	C33—C34—C36	114 (3)
C01S—C01Z—H01Z	120.4	C33—C34—H34A	108.8
C020—C01Z—C01S	119.2 (8)	C33—C34—H34B	108.8
C020—C01Z—H01Z	120.4	C36—C34—H34A	108.8
O01K—C020—C01W	119.9 (9)	C36—C34—H34B	108.8
C01Z—C020—O01K	116.0 (9)	H34A—C34—H34B	107.7
C01Z—C020—C01W	124.1 (8)	C36—C30—H30A	110.3
C01S—C021—H021	119.9	C36—C30—H30B	110.3
C01V—C021—C01S	120.1 (9)	H30A—C30—H30B	108.6
C01V—C021—H021	119.9	C31—C30—C36	107 (2)
O01N—C022—C024	124.1 (9)	C31—C30—H30A	110.3
O01N—C022—C02B	115.3 (9)	C31—C30—H30B	110.3
C024—C022—C02B	120.6 (9)	C33—C32—H32A	109.9
C024—C023—H023	119.9	C33—C32—H32B	109.9
C024—C023—C02G	120.2 (10)	C33—C32—C31	109 (2)
C02G—C023—H023	119.9	H32A—C32—H32B	108.3
C022—C024—C023	119.8 (9)	C31—C32—H32A	109.9
C022—C024—H024	120.1	C31—C32—H32B	109.9
C023—C024—H024	120.1	C30—C31—C32	101 (2)
O01K—C029—H029	116.6	C30—C31—H31A	111.7
C02C—C029—O01K	126.8 (8)	C30—C31—H31B	111.7
C02C—C029—H029	116.6	C32—C31—H31A	111.7
C022—C02B—H02B	120.1	C32—C31—H31B	111.7
C02I—C02B—C022	119.8 (9)	H31A—C31—H31B	109.4
C02I—C02B—H02B	120.1	H37A—C37—H37B	107.5
C029—C02C—C02G	119.8 (8)	C38—C37—H37A	108.5
C029—C02C—C02H	119.2 (8)	C38—C37—H37B	108.5
C02H—C02C—C02G	121.0 (9)	C39—C37—H37A	108.5
C02T—O02D—C43	117.8 (12)	C39—C37—H37B	108.5
O01P—C02E—H02A	109.5	C39—C37—C38	115 (4)
O01P—C02E—H02C	109.5	C37—C38—H38A	108.1
O01P—C02E—H02D	109.5	C37—C38—H38B	108.1
H02A—C02E—H02C	109.5	H38A—C38—H38B	107.3
H02A—C02E—H02D	109.5	C41—C38—C37	117 (4)
H02C—C02E—H02D	109.5	C41—C38—H38A	108.1
O01N—C02F—H02E	109.5	C41—C38—H38B	108.1
O01N—C02F—H02F	109.5	C23—C41—H41	124.1
O01N—C02F—H02G	109.5	C38—C41—C23	112 (5)
H02E—C02F—H02F	109.5	C38—C41—H41	124.1
H02E—C02F—H02G	109.5	C23—C40—H40A	109.5
H02F—C02F—H02G	109.5	C23—C40—H40B	109.5
C023—C02G—C02C	120.4 (9)	H40A—C40—H40B	108.1
C023—C02G—C02I	117.4 (9)	C39—C40—C23	111 (4)
C02I—C02G—C02C	122.1 (9)	C39—C40—H40A	109.5
O—C02H—C01W	121.1 (8)	C39—C40—H40B	109.5
O—C02H—C02C	124.4 (9)	C37—C39—H39A	108.2
C02C—C02H—C01W	114.4 (8)	C37—C39—H39B	108.2
C02B—C02I—C02G	122.1 (9)	C40—C39—C37	116 (4)
C02B—C02I—H02I	118.9	C40—C39—H39A	108.2
C02G—C02I—H02I	118.9	C40—C39—H39B	108.2
C026—C02L—C01Y	120.4 (8)	H39A—C39—H39B	107.4
C026—C02L—C02A	120.0	C26—C42—H42A	110.3
C02A—C02L—C01Y	119.4 (9)	C26—C42—H42B	110.3
C02L—C026—H026	120.0	C29—C42—C26	107 (2)
C02L—C026—C02W	120.0	C29—C42—H42A	110.3
C02W—C026—H026	120.0	C29—C42—H42B	110.3
C026—C02W—H02W	120.0	H42A—C42—H42B	108.5
C02T—C02W—C026	120.0	O2^vi—C44—H44A	109.5
C02T—C02W—H02W	120.0	O2^vi—C44—H44B	109.5
O02D—C02T—C02W	125.4 (7)	O2^vi—C44—H44C	109.5
O02D—C02T—C025	114.4 (8)	H44A—C44—H44B	109.5
C02W—C02T—C025	120.0	H44A—C44—H44C	109.5
C02T—C025—H025	120.0	H44B—C44—H44C	109.5
C02A—C025—C02T	120.0	O02D—C43—H43A	109.5
C02A—C025—H025	120.0	O02D—C43—H43B	109.5
C02L—C02A—H02H	120.0	O02D—C43—H43C	109.5
C025—C02A—C02L	120.0	H43A—C43—H43B	109.5
C025—C02A—H02H	120.0	H43A—C43—H43C	109.5
O01R—C02U—H02U	117.1	H43B—C43—H43C	109.5
C01Y—C02U—O01R	125.7 (10)	N00G—Zn—Cl2A	101.2 (10)
C01Y—C02U—H02U	117.1	N00G—Zn—Cl	109.0 (11)
O1—C02V—C02K	122.1 (9)	N00K—Zn—N00G	110.1 (10)
O1—C02V—C01Y	123.1 (11)	N00K—Zn—Cl2A	105.9 (12)
C01Y—C02V—C02K	114.7 (10)	N00K—Zn—Cl	110.3 (10)
H18A—C18—H18B	108.3	Cl2A—Zn—Cl	119.9 (15)
C24—C18—H18A	109.9
Zn01—N00B—C00Z—C00V	170.0 (3)	C01T—C02P—O01R—C02U	−178.2 (8)
Zn01—N00B—C019—C016	−170.7 (3)	C02P—C02K—C02R—C028	0.0
Zn01^iv—N00H—C015—C012	175.5 (4)	C02P—C02K—C02V—O1	−178.3 (9)
Zn01^iv—N00H—C01E—C01C	−175.1 (5)	C02P—C02K—C02V—C01Y	4.3 (13)
Zn02—N00A—C00M—C00Q	173.8 (4)	C02P—O01R—C02U—C01Y	−0.8 (17)
Zn02—N00A—C013—C014	−173.9 (4)	C02K—C02P—O01R—C02U	2.9 (12)
Zn02^v—N00I—C011—C010	169.9 (3)	C02K—C02R—C028—C01Q	0.0
Zn02^v—N00I—C01I—C01J	−169.9 (4)	C02R—C02K—C02V—O1	−2.0 (15)
Zn03—N00G—C01A—C017	179.3 (4)	C02R—C02K—C02V—C01Y	−179.4 (9)
Zn03—N00G—C01F—C01D	180.0 (5)	C028—C01Q—C01T—C02P	0.0
Zn03—N00K—C01G—C01H	−178.6 (5)	O01R—C02P—C02K—C02R	178.8 (9)
Zn03—N00K—C01M—C01L	−179.3 (6)	O01R—C02P—C02K—C02V	−4.8 (10)
N00A—C00M—C00Q—C00R	0.1 (7)	C01S—C01Z—C020—O01K	−179.3 (9)
N00A—C013—C014—C00R	0.4 (8)	C01S—C01Z—C020—C01W	0.0 (16)
N00C—C00W—C018—C012	7.9 (7)	C01V—C01W—C020—O01K	−179.7 (9)
N00C—C00W—C018—C01C	−172.0 (5)	C01V—C01W—C020—C01Z	1.0 (16)
N00D—C00N—C00X—C01H	−29.5 (6)	C01V—C01W—C02H—O	1.3 (15)
N00D—C00N—C00X—C01L	153.4 (5)	C01V—C01W—C02H—C02C	−179.9 (10)
N00D—C00Y—C01B—C010	−171.2 (4)	C01W—C01V—C021—C01S	3 (2)
N00D—C00Y—C01B—C01J	9.6 (6)	O2—C01Q—C01T—C02P	−174.1 (12)
N00E—C00N—C00X—C01H	150.0 (5)	O2—C01Q—C028—C02R	174.7 (10)
N00E—C00N—C00X—C01L	−27.0 (7)	C01Y—C02L—C026—C02W	−175.9 (10)
N00I—C01I—C01J—C01B	−0.4 (9)	C01Y—C02L—C02A—C025	175.9 (9)
N00J—C00W—C018—C012	−170.3 (5)	C01Z—C01S—C021—C01V	−1.5 (19)
N00J—C00W—C018—C01C	9.8 (7)	C020—O01K—C029—C02C	0.5 (14)
N00K—C01G—C01H—C00X	−0.8 (10)	C020—C01W—C02H—O	−178.7 (9)
N00L—C00Y—C01B—C010	9.5 (6)	C020—C01W—C02H—C02C	0.1 (13)
N00L—C00Y—C01B—C01J	−169.8 (4)	C021—C01S—C01Z—C020	0.1 (16)
C00M—N00A—C013—C014	1.0 (7)	C021—C01V—C01W—C020	−2.4 (18)
C00M—C00Q—C00R—C00T	−178.9 (4)	C021—C01V—C01W—C02H	177.6 (12)
C00M—C00Q—C00R—C014	1.3 (7)	C022—C02B—C02I—C02G	2.2 (15)
C00N—N00D—C00Y—N00L	−2.3 (6)	C023—C02G—C02I—C02B	0.8 (14)
C00N—N00D—C00Y—C01B	178.4 (4)	C024—C022—C02B—C02I	−2.8 (15)
C00N—N00E—C00S—N00L	−1.8 (6)	C024—C023—C02G—C02C	173.0 (9)
C00N—N00E—C00S—C00O	177.7 (3)	C024—C023—C02G—C02I	−3.1 (14)
C00N—C00X—C01H—C01G	−177.7 (5)	C029—O01K—C020—C01W	−0.6 (13)
C00N—C00X—C01L—C01M	179.5 (6)	C029—O01K—C020—C01Z	178.8 (9)
C00O—C00V—C00Z—N00B	0.6 (7)	C029—C02C—C02G—C023	−39.9 (14)
C00O—C016—C019—N00B	0.6 (7)	C029—C02C—C02G—C02I	136.0 (10)
C00P—C017—C01A—N00G	0.7 (8)	C029—C02C—C02H—O	178.5 (10)
C00P—C01D—C01F—N00G	0.8 (10)	C029—C02C—C02H—C01W	−0.3 (13)
C00Q—C00R—C00T—N00F	171.1 (4)	C02B—C022—C024—C023	0.5 (15)
C00Q—C00R—C00T—N00J	−10.7 (7)	C02C—C02G—C02I—C02B	−175.3 (9)
C00Q—C00R—C014—C013	−1.6 (7)	O02D—C02T—C025—C02A	−175.0 (10)
C00S—N00E—C00N—N00D	5.2 (6)	C02F—O01N—C022—C024	8.6 (15)
C00S—N00E—C00N—C00X	−174.3 (4)	C02F—O01N—C022—C02B	−170.9 (10)
C00S—N00L—C00Y—N00D	5.2 (6)	C02G—C023—C024—C022	2.5 (15)
C00S—N00L—C00Y—C01B	−175.5 (3)	C02G—C02C—C02H—O	−0.8 (15)
C00S—C00O—C00V—C00Z	−178.2 (4)	C02G—C02C—C02H—C01W	−179.6 (8)
C00S—C00O—C016—C019	177.6 (4)	C02H—C01W—C020—O01K	0.3 (14)
C00T—N00F—C00U—N00C	2.1 (7)	C02H—C01W—C020—C01Z	−179.0 (9)
C00T—N00F—C00U—C00P	−174.2 (4)	C02H—C02C—C02G—C023	139.4 (9)
C00T—N00J—C00W—N00C	1.2 (7)	C02H—C02C—C02G—C02I	−44.7 (13)
C00T—N00J—C00W—C018	179.3 (4)	C02L—C01Y—C02U—O01R	176.5 (11)
C00T—C00R—C014—C013	178.6 (5)	C02L—C01Y—C02V—C02K	−178.1 (11)
C00U—N00C—C00W—N00J	−0.3 (7)	C02L—C01Y—C02V—O1	5 (2)
C00U—N00C—C00W—C018	−178.4 (4)	C02L—C026—C02W—C02T	0.0
C00U—N00F—C00T—N00J	−0.9 (7)	C026—C02L—C02A—C025	0.0
C00U—N00F—C00T—C00R	177.1 (4)	C026—C02W—C02T—O02D	174.4 (11)
C00U—C00P—C017—C01A	−178.6 (4)	C026—C02W—C02T—C025	0.0
C00U—C00P—C01D—C01F	178.0 (5)	C02W—C02T—C025—C02A	0.0
C00V—C00O—C00S—N00E	173.1 (4)	C02T—C025—C02A—C02L	0.0
C00V—C00O—C00S—N00L	−7.4 (6)	C02A—C02L—C026—C02W	0.0
C00V—C00O—C016—C019	−1.4 (6)	C02U—C01Y—C02L—C026	45.7 (16)
C00W—N00C—C00U—N00F	−1.5 (7)	C02U—C01Y—C02L—C02A	−130.2 (12)
C00W—N00C—C00U—C00P	174.7 (4)	C02U—C01Y—C02V—C02K	−2.4 (18)
C00W—N00J—C00T—N00F	−0.6 (7)	C02U—C01Y—C02V—O1	−179.7 (12)
C00W—N00J—C00T—C00R	−178.6 (4)	C02V—C02K—C02R—C028	−176.2 (9)
C00W—C018—C01C—C01E	−179.4 (5)	C02V—C01Y—C02L—C026	−138.6 (11)
C00X—C01L—C01M—N00K	−3.3 (12)	C02V—C01Y—C02L—C02A	45.5 (16)
C00Y—N00D—C00N—N00E	−3.3 (6)	C02V—C01Y—C02U—O01R	1 (2)
C00Y—N00D—C00N—C00X	176.2 (4)	C18—C25—C35—C22	57 (3)
C00Y—N00L—C00S—N00E	−3.0 (6)	C21—C22—C35—C25	−59 (3)
C00Y—N00L—C00S—C00O	177.5 (3)	C22—C21—C24—C18	−56 (3)
C00Y—C01B—C01J—C01I	179.1 (5)	C24—C18—C25—C35	−54 (3)
C00Z—N00B—C019—C016	0.7 (7)	C24—C21—C22—C35	55 (3)
C010—C01B—C01J—C01I	−0.2 (7)	C25—C18—C24—C21	55 (3)
C011—N00I—C01I—C01J	1.1 (8)	C1—C7—C9—C2	51.5 (17)
C011—C010—C01B—C00Y	−179.1 (4)	C2—C4—C5—C1	−54.3 (15)
C011—C010—C01B—C01J	0.2 (6)	C3—C6—C17—C13	−56.0 (16)
C012—C018—C01C—C01E	0.7 (9)	C3—C8—C10—C13	55.0 (19)
C013—N00A—C00M—C00Q	−1.3 (7)	C4—C2—C9—C7	−49.9 (19)
C014—C00R—C00T—N00F	−9.1 (7)	C5—C1—C7—C9	−54.3 (16)
C014—C00R—C00T—N00J	169.1 (5)	C6—C3—C8—C10	−54.7 (18)
C015—N00H—C01E—C01C	0.1 (9)	C7—C1—C5—C4	56.1 (15)
C015—C012—C018—C00W	179.9 (5)	C8—C3—C6—C17	55.4 (17)
C015—C012—C018—C01C	−0.2 (8)	C8—C10—C13—C17	−55.2 (19)
C016—C00O—C00S—N00E	−5.9 (6)	C9—C2—C4—C5	49.9 (18)
C016—C00O—C00S—N00L	173.7 (4)	C10—C13—C17—C6	55.8 (18)
C016—C00O—C00V—C00Z	0.8 (6)	C14—C12—C11—C19	57 (3)
C017—C00P—C00U—N00C	3.6 (7)	C14—C15—C16—C19	−51 (2)
C017—C00P—C00U—N00F	−179.8 (4)	C12—C14—C15—C16	52 (2)
C017—C00P—C01D—C01F	0.2 (9)	C15—C14—C12—C11	−55 (2)
C018—C012—C015—N00H	−0.4 (8)	C16—C19—C11—C12	−55 (3)
C018—C01C—C01E—N00H	−0.7 (10)	C11—C19—C16—C15	50 (2)
C019—N00B—C00Z—C00V	−1.4 (6)	C27—C28—C26—C42	58 (3)
C01A—N00G—C01F—C01D	−1.0 (9)	C27—C20—C29—C42	−61 (3)
C01B—C010—C011—N00I	0.5 (7)	C28—C27—C20—C29	56 (3)
C01D—C00P—C00U—N00C	−174.0 (5)	C28—C26—C42—C29	−57 (3)
C01D—C00P—C00U—N00F	2.6 (7)	C20—C27—C28—C26	−57 (3)
C01D—C00P—C017—C01A	−0.9 (7)	C20—C29—C42—C26	60 (3)
C01E—N00H—C015—C012	0.4 (8)	C23—C40—C39—C37	47 (6)
C01F—N00G—C01A—C017	0.3 (8)	C33—C32—C31—C30	−64 (3)
C01G—N00K—C01M—C01L	2.1 (11)	C36—C30—C31—C32	67 (3)
C01H—C00X—C01L—C01M	2.4 (10)	C34—C33—C32—C31	62 (4)
C01I—N00I—C011—C010	−1.1 (7)	C34—C36—C30—C31	−68 (3)
O01K—C029—C02C—C02G	179.3 (9)	C30—C36—C34—C33	65 (3)
O01K—C029—C02C—C02H	0.0 (15)	C32—C33—C34—C36	−63 (4)
C01L—C00X—C01H—C01G	−0.5 (9)	C37—C38—C41—C23	−46 (7)
C01M—N00K—C01G—C01H	0.0 (9)	C38—C37—C39—C40	−45 (6)
O01N—C022—C024—C023	−178.9 (9)	C41—C23—C40—C39	−50 (6)
O01N—C022—C02B—C02I	176.7 (9)	C40—C23—C41—C38	49 (6)
O01P—C01S—C01Z—C020	−179.9 (11)	C39—C37—C38—C41	43 (7)
O01P—C01S—C021—C01V	178.6 (12)	C43—O02D—C02T—C02W	4.5 (17)
C01Q—C01T—C02P—C02K	0.0	C43—O02D—C02T—C025	179.2 (11)
C01Q—C01T—C02P—O01R	−178.9 (8)	Zn—N00G—C01A—C017	−175.7 (8)
C01T—C01Q—C028—C02R	0.0	Zn—N00G—C01F—C01D	174.0 (9)
C01T—C02P—C02K—C02R	0.0	Zn—N00K—C01G—C01H	172.8 (8)
C01T—C02P—C02K—C02V	176.3 (9)	Zn—N00K—C01M—C01L	−169.7 (10)

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

(alpha_me-daid_zni2)

Crystal data

C36H26I6N12Zn3·C17H14O4·0.25(C6H12)	F(000) = 7152
Mr = 1887.52	Dx = 1.601 Mg m^−3
Monoclinic, C2/c	Cu Kα radiation, λ = 1.54184 Å
a = 34.4866 (13) Å	Cell parameters from 8812 reflections
b = 14.9746 (6) Å	θ = 4.1–72.7°
c = 31.0009 (12) Å	µ = 19.99 mm^−1
β = 101.933 (4)°	T = 100 K
V = 15663.6 (11) Å^3	Block, clear colourless
Z = 8	0.16 × 0.13 × 0.09 mm

Data collection

SuperNova, TitanS2 diffractometer	14938 independent reflections
Radiation source: micro-focus sealed X-ray tube	11396 reflections with I > 2σ(I)
Detector resolution: 4.2047 pixels mm^-1	Rint = 0.058
ω scans	θmax = 74.0°, θmin = 3.7°
Absorption correction: gaussian CrysAlisPro 1.171.41.47a (Rigaku Oxford Diffraction, 2019) Numerical absorption correction based on gaussian integration over a multifaceted crystal model Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.	h = −40→24
Tmin = 0.205, Tmax = 0.402	k = −18→17
28426 measured reflections	l = −35→38

Refinement

Refinement on F^2	200 restraints
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.123	H-atom parameters constrained
wR(F^2) = 0.356	w = 1/[σ^2(Fo^2) + (0.1889P)^2 + 504.6206P] where P = (Fo^2 + 2Fc^2)/3
S = 1.07	(Δ/σ)max < 0.001
14938 reflections	Δρmax = 1.73 e Å^−3
753 parameters	Δρmin = −2.17 e Å^−3

Special details

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

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

	x	y	z	Uiso*/Ueq	Occ. (<1)
I001	0.14778 (3)	−0.09997 (8)	0.49316 (3)	0.0590 (3)
I002	0.09882 (4)	−0.23284 (8)	0.60030 (5)	0.0711 (4)
I03	0.37226 (6)	0.66051 (10)	0.79866 (5)	0.0689 (5)	0.887 (3)
I04	0.38512 (5)	1.24217 (9)	0.43808 (6)	0.0847 (5)
I05	0.47976 (5)	1.14467 (11)	0.37025 (4)	0.0862 (5)
I06	0.26142 (6)	0.72865 (10)	0.70285 (7)	0.0793 (6)	0.887 (3)
Zn07	0.12192 (5)	−0.10003 (13)	0.56329 (6)	0.0429 (4)
Zn08	0.42070 (7)	1.12436 (15)	0.40519 (7)	0.0593 (6)
Zn09	0.32307 (9)	0.63782 (15)	0.72563 (10)	0.0502 (6)	0.887 (3)
N00A	0.1642 (4)	−0.0358 (8)	0.6081 (4)	0.042 (2)
O	0.2309 (3)	0.1516 (8)	0.5362 (4)	0.056 (3)
N00C	0.4566 (4)	0.6504 (9)	0.5845 (4)	0.048 (3)
N00D	0.4215 (3)	0.7813 (8)	0.5596 (4)	0.041 (2)
H00D	0.402248	0.819267	0.560831	0.049*
N00E	0.4745 (4)	0.7336 (9)	0.5271 (4)	0.045 (3)
N00F	0.3819 (4)	−0.0547 (9)	0.8584 (4)	0.051 (3)
N00G	0.3196 (4)	0.1756 (7)	0.7492 (4)	0.043 (3)
N00H	0.2632 (3)	0.1847 (8)	0.6894 (4)	0.044 (3)
H00H	0.247763	0.216556	0.668928	0.052*
N00I	0.2801 (4)	0.0480 (8)	0.7263 (4)	0.049 (3)
N00J	0.5764 (4)	0.4884 (11)	0.5580 (4)	0.055 (3)
O1	0.3171 (4)	0.2822 (9)	0.6239 (5)	0.071 (3)
C00L	0.3350 (6)	0.0384 (10)	0.7888 (6)	0.061 (2)
C00M	0.4457 (5)	0.7903 (10)	0.5319 (4)	0.045 (3)
C00N	0.4412 (4)	0.8751 (11)	0.5042 (4)	0.045 (3)
N00O	0.4314 (4)	1.0220 (10)	0.4509 (4)	0.057 (3)
N00P	0.3529 (4)	0.6579 (10)	0.6752 (4)	0.054 (3)
C00Q	0.3100 (5)	0.0893 (9)	0.7519 (5)	0.045 (3)
C00R	0.2260 (4)	0.0525 (9)	0.6642 (4)	0.039 (3)
C00S	0.2944 (4)	0.2215 (8)	0.7189 (5)	0.043 (3)
N00T	0.3110 (4)	0.4994 (8)	0.7196 (5)	0.057 (3)
C00U	0.1723 (4)	0.0505 (11)	0.6026 (5)	0.048 (3)
H00U	0.156309	0.081971	0.578838	0.058*
C00V	0.4790 (5)	0.6641 (10)	0.5568 (5)	0.049 (3)
C00W	0.2580 (4)	0.0986 (8)	0.6941 (4)	0.039 (3)
C00X	0.5295 (5)	0.5964 (11)	0.5205 (5)	0.050 (3)
H00X	0.519914	0.630792	0.494792	0.060*
C00Y	0.3000 (5)	0.3190 (9)	0.7171 (5)	0.046 (3)
C00Z	0.2017 (4)	0.0947 (9)	0.6289 (4)	0.043 (3)
H00Z	0.206037	0.155845	0.623227	0.051*
C010	0.4684 (5)	0.8912 (11)	0.4784 (5)	0.048 (3)
H010	0.489560	0.850828	0.478018	0.058*
C011	0.5121 (4)	0.6054 (10)	0.5561 (5)	0.043 (3)
O012	0.2355 (5)	0.6592 (10)	0.5802 (7)	0.100 (6)
C013	0.4289 (5)	0.7077 (11)	0.5862 (5)	0.046 (3)
C014	0.3524 (5)	−0.0959 (10)	0.8279 (6)	0.060 (2)
H014	0.348251	−0.158157	0.830709	0.073*
C015	0.4640 (4)	0.9675 (11)	0.4531 (5)	0.048 (3)
H015	0.483591	0.982800	0.436884	0.058*
C016	0.3293 (5)	−0.0516 (10)	0.7942 (6)	0.061 (2)
H016	0.309075	−0.082380	0.774249	0.073*
C017	0.3439 (7)	0.7222 (15)	0.6452 (8)	0.080 (4)
H017	0.320548	0.756176	0.644486	0.095*
C018	0.5617 (5)	0.5369 (10)	0.5212 (5)	0.048 (3)
H018	0.572952	0.530879	0.495833	0.057*
C019	0.2181 (4)	−0.0375 (9)	0.6707 (5)	0.047 (3)
H019	0.234513	−0.069775	0.693887	0.057*
C01A	0.1870 (5)	−0.0793 (10)	0.6438 (5)	0.053 (4)
H01A	0.180895	−0.139278	0.649880	0.063*
C01B	0.3318 (6)	0.3556 (12)	0.7458 (6)	0.066 (5)
H01B	0.349399	0.319197	0.766093	0.079*
C01C	0.2394 (7)	0.5726 (14)	0.5804 (7)	0.071 (5)
C01D	0.3376 (7)	0.4485 (10)	0.7444 (7)	0.072 (6)
H01D	0.360866	0.474468	0.761508	0.086*
C01E	0.3671 (6)	0.7418 (15)	0.6152 (7)	0.075 (4)
H01E	0.359958	0.787791	0.593982	0.090*
C01F	0.4097 (5)	0.9276 (12)	0.5038 (5)	0.056 (4)
H01F	0.390085	0.913581	0.520213	0.067*
C01G	0.2287 (5)	0.2369 (12)	0.5427 (6)	0.057 (4)
H01G	0.206407	0.267684	0.526245	0.069*
C01H	0.2787 (5)	0.4630 (9)	0.6941 (5)	0.052 (4)
H01H	0.259871	0.501632	0.676716	0.063*
C01I	0.2633 (7)	0.1040 (13)	0.5586 (8)	0.076 (2)
C01J	0.4073 (6)	1.0051 (12)	0.4772 (6)	0.060 (4)
H01J	0.386999	1.047240	0.478588	0.072*
C01K	0.2559 (5)	0.2859 (11)	0.5713 (7)	0.057 (4)
C01L	0.2921 (7)	0.1475 (13)	0.5897 (8)	0.076 (2)
C01M	0.4024 (5)	0.6901 (10)	0.6173 (5)	0.049 (3)
C01N	0.2908 (6)	0.2458 (14)	0.5980 (7)	0.067 (5)
C01O	0.2809 (6)	0.4475 (12)	0.5753 (8)	0.072 (6)
H01O	0.306265	0.424613	0.573556	0.087*
C01P	0.3228 (7)	0.0932 (13)	0.6149 (8)	0.076 (2)
H01P	0.343151	0.120435	0.636211	0.091*
C01Q	0.2716 (5)	0.3746 (12)	0.6918 (5)	0.054 (4)
H01Q	0.248222	0.350941	0.673805	0.065*
C01R	0.2768 (6)	0.5405 (14)	0.5780 (7)	0.067 (5)
H01R	0.298455	0.579687	0.578187	0.080*
C01S	0.2504 (6)	0.3866 (14)	0.5749 (6)	0.066 (5)
C01T	0.2086 (7)	0.5130 (15)	0.5826 (6)	0.071 (5)
H01T	0.184028	0.534622	0.587573	0.085*
O01U	0.2992 (6)	−0.1247 (11)	0.5695 (7)	0.105 (6)
C01V	0.2143 (6)	0.4203 (13)	0.5774 (6)	0.063 (4)
H01V	0.192450	0.380803	0.575549	0.076*
C01W	0.3852 (6)	0.0314 (10)	0.8531 (6)	0.061 (2)
H01W	0.404405	0.061899	0.874342	0.074*
C01X	0.3636 (5)	0.0815 (10)	0.8197 (6)	0.061 (2)
H01X	0.368086	0.143808	0.817787	0.073*
C01Y	0.2622 (7)	0.0122 (13)	0.5503 (8)	0.076 (2)
H01Y	0.241498	−0.015354	0.529657	0.091*
C01Z	0.274199	−0.169170	0.533230	0.095 (8)
H01C	0.281381	−0.232518	0.533504	0.142*
H01I	0.246485	−0.163428	0.535897	0.142*
H01K	0.277598	−0.142020	0.505487	0.142*
C020	0.1955 (9)	0.6937 (18)	0.5846 (9)	0.098 (7)
H02A	0.176296	0.683443	0.556947	0.147*
H02B	0.197259	0.757795	0.590998	0.147*
H02C	0.186780	0.662196	0.608646	0.147*
C021	0.5328 (8)	0.561 (2)	0.5956 (8)	0.105 (9)
H021	0.525236	0.570265	0.622998	0.126*
C022	0.2935 (7)	−0.0350 (14)	0.5745 (8)	0.076 (2)
C023	0.5605 (7)	0.509 (2)	0.5932 (7)	0.096 (9)
H023	0.572386	0.480617	0.620035	0.115*
C024	0.3234 (7)	0.0081 (13)	0.6091 (8)	0.076 (2)
H024	0.343148	−0.027134	0.627275	0.092*
C025	0.4096 (6)	0.6236 (15)	0.6471 (7)	0.075 (4)
H025	0.433651	0.590812	0.650244	0.090*
C3	0.3837 (7)	0.6023 (15)	0.6726 (8)	0.080 (4)
H3	0.386895	0.548144	0.688936	0.095*
Zn	0.3077 (8)	0.6414 (10)	0.7094 (8)	0.0502 (6)	0.113 (3)
I06A	0.2436 (5)	0.7143 (9)	0.6731 (6)	0.0793 (6)	0.113 (3)
I03A	0.3516 (5)	0.6826 (8)	0.7823 (4)	0.0689 (5)	0.113 (3)
C2	0.4761 (18)	0.307 (4)	0.620 (2)	0.089 (11)	0.25
H2A	0.471883	0.308130	0.650486	0.107*	0.25
H2B	0.502388	0.334009	0.620089	0.107*	0.25
C1	0.4764 (16)	0.210 (4)	0.605 (3)	0.090 (11)	0.25
H1A	0.487404	0.207887	0.577526	0.109*	0.25
H1B	0.494163	0.175105	0.627628	0.109*	0.25
C4	0.435 (2)	0.167 (3)	0.595 (2)	0.091 (11)	0.25
H4A	0.427450	0.155314	0.623535	0.109*	0.25
H4B	0.436892	0.109328	0.580322	0.109*	0.25
C5	0.4035 (18)	0.225 (4)	0.566 (2)	0.089 (11)	0.25
H5A	0.377224	0.197750	0.566296	0.107*	0.25
H5B	0.407639	0.223762	0.535794	0.107*	0.25
C6	0.4033 (16)	0.322 (4)	0.582 (3)	0.088 (11)	0.25
H6A	0.385433	0.356897	0.558995	0.106*	0.25
H6B	0.392435	0.323827	0.609064	0.106*	0.25
C7	0.444 (2)	0.365 (3)	0.591 (3)	0.088 (11)	0.25
H7A	0.452256	0.376484	0.562755	0.106*	0.25
H7B	0.442909	0.422731	0.605968	0.106*	0.25

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
I001	0.0540 (6)	0.0708 (7)	0.0513 (5)	−0.0005 (5)	0.0089 (4)	−0.0134 (5)
I002	0.0738 (8)	0.0539 (6)	0.0772 (8)	−0.0084 (6)	−0.0036 (6)	0.0045 (5)
I03	0.0934 (12)	0.0510 (7)	0.0633 (8)	−0.0094 (7)	0.0183 (8)	−0.0103 (6)
I04	0.0852 (9)	0.0511 (7)	0.1029 (10)	0.0014 (6)	−0.0149 (8)	0.0013 (6)
I05	0.0959 (10)	0.0950 (10)	0.0603 (7)	−0.0397 (8)	−0.0008 (6)	0.0047 (6)
I06	0.0825 (11)	0.0593 (8)	0.1070 (14)	0.0217 (7)	0.0448 (10)	0.0251 (8)
Zn07	0.0367 (9)	0.0440 (10)	0.0425 (9)	0.0022 (8)	−0.0045 (7)	−0.0032 (7)
Zn08	0.0707 (14)	0.0468 (11)	0.0472 (11)	−0.0156 (10)	−0.0187 (10)	0.0079 (9)
Zn09	0.0636 (17)	0.0314 (10)	0.0601 (16)	0.0006 (11)	0.0231 (12)	0.0026 (10)
N00A	0.045 (6)	0.044 (6)	0.034 (5)	0.001 (5)	0.000 (4)	0.001 (5)
O	0.057 (6)	0.052 (6)	0.060 (6)	0.017 (5)	0.011 (5)	0.004 (5)
N00C	0.037 (6)	0.054 (7)	0.052 (7)	0.007 (5)	0.004 (5)	0.018 (6)
N00D	0.035 (5)	0.035 (6)	0.051 (6)	0.003 (5)	0.006 (5)	0.007 (5)
N00E	0.046 (6)	0.049 (7)	0.034 (5)	0.003 (5)	−0.004 (5)	0.000 (5)
N00F	0.054 (7)	0.038 (6)	0.051 (7)	0.003 (6)	−0.014 (6)	−0.008 (5)
N00G	0.051 (6)	0.023 (5)	0.050 (6)	−0.001 (5)	−0.005 (5)	−0.009 (4)
N00H	0.042 (6)	0.043 (6)	0.041 (6)	0.001 (5)	−0.003 (5)	0.002 (5)
N00I	0.066 (8)	0.030 (6)	0.041 (6)	0.010 (6)	−0.014 (5)	−0.001 (5)
N00J	0.036 (6)	0.080 (10)	0.044 (6)	0.014 (6)	−0.006 (5)	0.014 (6)
O1	0.050 (7)	0.064 (8)	0.097 (10)	−0.003 (6)	0.013 (7)	−0.021 (7)
C00L	0.069 (4)	0.032 (3)	0.063 (4)	−0.001 (3)	−0.026 (4)	−0.003 (3)
C00M	0.055 (8)	0.043 (7)	0.030 (6)	−0.008 (7)	−0.007 (5)	0.001 (5)
C00N	0.036 (7)	0.059 (9)	0.028 (6)	0.017 (6)	−0.022 (5)	−0.013 (6)
N00O	0.068 (9)	0.053 (8)	0.044 (7)	−0.013 (7)	−0.004 (6)	−0.001 (6)
N00P	0.054 (7)	0.059 (8)	0.048 (7)	0.008 (6)	0.013 (6)	−0.005 (6)
C00Q	0.051 (8)	0.033 (7)	0.047 (7)	0.007 (6)	−0.002 (6)	0.002 (5)
C00R	0.044 (7)	0.042 (7)	0.028 (5)	0.002 (6)	−0.005 (5)	0.002 (5)
C00S	0.043 (7)	0.020 (6)	0.058 (8)	0.002 (5)	−0.010 (6)	0.003 (5)
N00T	0.062 (8)	0.018 (5)	0.094 (10)	−0.007 (5)	0.024 (7)	0.002 (6)
C00U	0.043 (7)	0.056 (9)	0.042 (7)	0.012 (7)	−0.001 (6)	0.024 (6)
C00V	0.061 (9)	0.039 (7)	0.043 (7)	0.009 (7)	0.003 (6)	0.008 (6)
C00W	0.051 (8)	0.024 (6)	0.039 (6)	0.006 (5)	0.000 (6)	−0.005 (5)
C00X	0.049 (8)	0.056 (9)	0.040 (7)	0.008 (7)	−0.001 (6)	0.009 (6)
C00Y	0.049 (8)	0.024 (6)	0.061 (8)	0.004 (6)	0.003 (7)	0.002 (6)
C00Z	0.049 (8)	0.035 (7)	0.039 (6)	0.002 (6)	−0.001 (6)	0.006 (5)
C010	0.053 (8)	0.049 (8)	0.036 (6)	0.001 (7)	−0.006 (6)	0.004 (6)
C011	0.044 (7)	0.040 (7)	0.042 (7)	0.010 (6)	0.001 (6)	−0.001 (6)
O012	0.108 (12)	0.052 (8)	0.159 (17)	0.037 (8)	0.071 (12)	0.023 (9)
C013	0.049 (8)	0.051 (8)	0.041 (7)	0.004 (7)	0.014 (6)	0.010 (6)
C014	0.069 (4)	0.032 (3)	0.063 (4)	0.000 (3)	−0.026 (4)	−0.003 (3)
C015	0.043 (7)	0.053 (9)	0.042 (7)	0.004 (7)	−0.008 (6)	0.003 (6)
C016	0.069 (4)	0.032 (3)	0.063 (4)	0.000 (3)	−0.026 (4)	−0.003 (3)
C017	0.082 (10)	0.070 (9)	0.096 (11)	0.029 (8)	0.041 (8)	0.032 (8)
C018	0.049 (8)	0.043 (8)	0.049 (8)	0.001 (7)	0.006 (6)	0.002 (6)
C019	0.052 (8)	0.033 (7)	0.043 (7)	0.001 (6)	−0.022 (6)	0.010 (5)
C01A	0.055 (9)	0.030 (7)	0.059 (9)	0.002 (6)	−0.021 (7)	−0.003 (6)
C01B	0.071 (11)	0.044 (9)	0.069 (11)	−0.007 (8)	−0.021 (9)	−0.003 (8)
C01C	0.080 (13)	0.062 (11)	0.072 (12)	0.027 (10)	0.018 (10)	0.005 (9)
C01D	0.089 (13)	0.023 (7)	0.090 (13)	−0.002 (8)	−0.013 (11)	0.007 (7)
C01E	0.077 (9)	0.076 (9)	0.085 (9)	0.033 (8)	0.045 (8)	0.036 (8)
C01F	0.062 (10)	0.061 (10)	0.041 (7)	−0.007 (8)	0.001 (7)	0.003 (7)
C01G	0.054 (9)	0.059 (10)	0.058 (9)	0.020 (8)	0.010 (7)	0.009 (8)
C01H	0.066 (10)	0.027 (6)	0.063 (9)	0.019 (7)	0.013 (7)	0.006 (6)
C01I	0.077 (5)	0.051 (4)	0.090 (5)	0.014 (4)	−0.005 (4)	−0.002 (4)
C01J	0.074 (11)	0.046 (9)	0.061 (9)	0.016 (8)	0.015 (8)	0.020 (7)
C01K	0.045 (8)	0.040 (8)	0.086 (12)	0.015 (7)	0.012 (8)	0.017 (8)
C01L	0.077 (5)	0.051 (4)	0.091 (5)	0.014 (4)	−0.005 (4)	−0.002 (4)
C01M	0.048 (8)	0.041 (8)	0.058 (8)	0.010 (6)	0.012 (6)	0.008 (6)
C01N	0.050 (10)	0.069 (12)	0.085 (13)	0.008 (9)	0.024 (9)	0.020 (10)
C01O	0.073 (12)	0.039 (8)	0.116 (16)	0.021 (9)	0.043 (11)	0.019 (9)
C01P	0.077 (5)	0.051 (4)	0.091 (5)	0.014 (4)	−0.005 (4)	−0.002 (4)
C01Q	0.055 (9)	0.057 (9)	0.048 (8)	−0.006 (8)	0.006 (7)	−0.004 (7)
C01R	0.067 (11)	0.065 (11)	0.078 (12)	0.014 (9)	0.037 (9)	0.017 (9)
C01S	0.068 (11)	0.069 (12)	0.065 (10)	0.031 (10)	0.026 (9)	0.013 (9)
C01T	0.082 (13)	0.074 (13)	0.059 (10)	0.011 (11)	0.022 (9)	0.003 (9)
O01U	0.106 (11)	0.066 (9)	0.128 (12)	0.020 (8)	−0.011 (9)	−0.007 (9)
C01V	0.062 (10)	0.065 (11)	0.064 (10)	0.009 (9)	0.016 (8)	0.022 (8)
C01W	0.070 (4)	0.033 (3)	0.064 (4)	−0.001 (3)	−0.027 (4)	−0.003 (3)
C01X	0.070 (4)	0.033 (3)	0.064 (4)	−0.001 (3)	−0.026 (4)	−0.003 (3)
C01Y	0.077 (5)	0.051 (4)	0.091 (5)	0.014 (4)	−0.005 (4)	−0.002 (4)
C01Z	0.080 (14)	0.077 (15)	0.112 (19)	0.020 (12)	−0.015 (13)	−0.016 (13)
C020	0.117 (15)	0.082 (13)	0.093 (13)	0.039 (12)	0.020 (12)	−0.001 (11)
C021	0.113 (19)	0.12 (2)	0.062 (12)	0.058 (18)	−0.019 (12)	0.021 (13)
C022	0.077 (5)	0.051 (4)	0.091 (5)	0.014 (4)	−0.005 (4)	−0.002 (4)
C023	0.082 (14)	0.15 (2)	0.063 (11)	0.060 (16)	0.032 (10)	0.029 (13)
C024	0.077 (5)	0.051 (4)	0.091 (5)	0.014 (4)	−0.005 (4)	−0.002 (4)
C025	0.077 (9)	0.076 (9)	0.085 (9)	0.033 (8)	0.045 (8)	0.036 (8)
C3	0.082 (10)	0.070 (9)	0.096 (11)	0.029 (8)	0.041 (8)	0.032 (8)
Zn	0.0636 (17)	0.0314 (10)	0.0601 (16)	0.0006 (11)	0.0231 (12)	0.0026 (10)
I06A	0.0825 (11)	0.0593 (8)	0.1070 (14)	0.0217 (7)	0.0448 (10)	0.0251 (8)
I03A	0.0934 (12)	0.0510 (7)	0.0633 (8)	−0.0094 (7)	0.0183 (8)	−0.0103 (6)
C2	0.11 (3)	0.08 (2)	0.08 (2)	0.01 (2)	0.02 (2)	0.002 (18)
C1	0.11 (3)	0.08 (2)	0.08 (2)	0.01 (2)	0.02 (2)	0.001 (18)
C4	0.11 (3)	0.08 (2)	0.08 (2)	0.01 (2)	0.02 (2)	0.002 (18)
C5	0.11 (3)	0.08 (2)	0.08 (2)	0.01 (2)	0.03 (2)	0.003 (18)
C6	0.11 (3)	0.08 (2)	0.08 (2)	0.01 (2)	0.03 (2)	0.004 (18)
C7	0.11 (3)	0.08 (2)	0.08 (2)	0.01 (2)	0.03 (2)	0.002 (18)

Geometric parameters (Å, º)

I001—Zn07	2.515 (2)	C019—C01A	1.366 (19)
I002—Zn07	2.507 (2)	C01A—H01A	0.9500
I03—Zn09	2.556 (3)	C01B—H01B	0.9500
I04—Zn08	2.485 (3)	C01B—C01D	1.41 (2)
I05—Zn08	2.515 (3)	C01C—C01R	1.39 (3)
I06—Zn09	2.499 (3)	C01C—C01T	1.40 (3)
Zn07—N00A	2.035 (12)	C01D—H01D	0.9500
Zn07—N00J^i	2.035 (13)	C01E—H01E	0.9500
Zn08—N00F^ii	2.046 (12)	C01E—C01M	1.43 (2)
Zn08—N00O	2.068 (14)	C01F—H01F	0.9500
Zn09—N00P	2.064 (14)	C01F—C01J	1.42 (2)
Zn09—N00T	2.114 (12)	C01G—H01G	0.9500
N00A—C00U	1.34 (2)	C01G—C01K	1.36 (3)
N00A—C01A	1.382 (18)	C01H—H01H	0.9500
O—C01G	1.30 (2)	C01H—C01Q	1.35 (2)
O—C01I	1.39 (2)	C01I—C01L	1.40 (3)
N00C—C00V	1.29 (2)	C01I—C01Y	1.40 (3)
N00C—C013	1.29 (2)	C01J—H01J	0.9500
N00D—H00D	0.8800	C01K—C01N	1.44 (2)
N00D—C00M	1.32 (2)	C01K—C01S	1.53 (3)
N00D—C013	1.367 (18)	C01L—C01N	1.50 (3)
N00E—C00M	1.34 (2)	C01L—C01P	1.43 (3)
N00E—C00V	1.377 (19)	C01M—C025	1.35 (2)
N00F—C014	1.383 (19)	C01O—H01O	0.9500
N00F—C01W	1.31 (2)	C01O—C01R	1.40 (3)
N00G—C00Q	1.342 (18)	C01O—C01S	1.39 (3)
N00G—C00S	1.330 (17)	C01P—H01P	0.9500
N00H—H00H	0.8800	C01P—C024	1.29 (3)
N00H—C00S	1.376 (17)	C01Q—H01Q	0.9500
N00H—C00W	1.314 (18)	C01R—H01R	0.9500
N00I—C00Q	1.320 (19)	C01S—C01V	1.36 (3)
N00I—C00W	1.354 (17)	C01T—H01T	0.9500
N00J—C018	1.359 (19)	C01T—C01V	1.42 (3)
N00J—C023	1.36 (2)	O01U—C01Z	1.432 (19)
O1—C01N	1.21 (2)	O01U—C022	1.37 (3)
C00L—C00Q	1.49 (2)	C01V—H01V	0.9500
C00L—C016	1.38 (2)	C01W—H01W	0.9500
C00L—C01X	1.38 (2)	C01W—C01X	1.37 (2)
C00M—C00N	1.52 (2)	C01X—H01X	0.9500
C00N—C010	1.37 (2)	C01Y—H01Y	0.9500
C00N—C01F	1.34 (2)	C01Y—C022	1.38 (3)
N00O—C015	1.38 (2)	C01Z—H01C	0.9800
N00O—C01J	1.30 (2)	C01Z—H01I	0.9800
N00P—C017	1.33 (2)	C01Z—H01K	0.9800
N00P—C3	1.36 (2)	C020—H02A	0.9800
N00P—Zn	2.07 (3)	C020—H02B	0.9800
C00R—C00W	1.462 (18)	C020—H02C	0.9800
C00R—C00Z	1.385 (18)	C021—H021	0.9500
C00R—C019	1.40 (2)	C021—C023	1.24 (3)
C00S—C00Y	1.475 (18)	C022—C024	1.47 (3)
N00T—C01D	1.31 (2)	C023—H023	0.9500
N00T—C01H	1.34 (2)	C024—H024	0.9500
N00T—Zn	2.149 (19)	C025—H025	0.9500
C00U—H00U	0.9500	C025—C3	1.35 (3)
C00U—C00Z	1.34 (2)	C3—H3	0.9500
C00V—C011	1.45 (2)	Zn—I06A	2.51 (3)
C00X—H00X	0.9500	Zn—I03A	2.52 (3)
C00X—C011	1.37 (2)	C2—H2A	0.9900
C00X—C018	1.42 (2)	C2—H2B	0.9900
C00Y—C01B	1.38 (2)	C2—C1	1.528 (13)
C00Y—C01Q	1.40 (2)	C2—C7	1.525 (13)
C00Z—H00Z	0.9500	C1—H1A	0.9900
C010—H010	0.9500	C1—H1B	0.9900
C010—C015	1.38 (2)	C1—C4	1.526 (13)
C011—C021	1.45 (2)	C4—H4A	0.9900
O012—C01C	1.30 (2)	C4—H4B	0.9900
O012—C020	1.50 (3)	C4—C5	1.527 (13)
C013—C01M	1.49 (2)	C5—H5A	0.9900
C014—H014	0.9500	C5—H5B	0.9900
C014—C016	1.35 (2)	C5—C6	1.531 (13)
C015—H015	0.9500	C6—H6A	0.9900
C016—H016	0.9500	C6—H6B	0.9900
C017—H017	0.9500	C6—C7	1.528 (13)
C017—C01E	1.38 (3)	C7—H7A	0.9900
C018—H018	0.9500	C7—H7B	0.9900
C019—H019	0.9500
I002—Zn07—I001	126.80 (9)	C00N—C01F—H01F	122.1
N00A—Zn07—I001	104.9 (3)	C00N—C01F—C01J	115.8 (17)
N00A—Zn07—I002	108.3 (3)	C01J—C01F—H01F	122.1
N00J^i—Zn07—I001	109.6 (4)	O—C01G—H01G	117.4
N00J^i—Zn07—I002	103.9 (4)	O—C01G—C01K	125.2 (15)
N00J^i—Zn07—N00A	100.4 (5)	C01K—C01G—H01G	117.4
I04—Zn08—I05	127.11 (10)	N00T—C01H—H01H	118.3
N00F^ii—Zn08—I04	110.3 (4)	N00T—C01H—C01Q	123.4 (15)
N00F^ii—Zn08—I05	103.1 (4)	C01Q—C01H—H01H	118.3
N00F^ii—Zn08—N00O	96.1 (5)	O—C01I—C01L	119.4 (17)
N00O—Zn08—I04	106.2 (4)	O—C01I—C01Y	115.2 (19)
N00O—Zn08—I05	109.8 (5)	C01L—C01I—C01Y	125.1 (19)
I06—Zn09—I03	123.23 (12)	N00O—C01J—C01F	123.7 (17)
N00P—Zn09—I03	108.0 (4)	N00O—C01J—H01J	118.1
N00P—Zn09—I06	103.6 (4)	C01F—C01J—H01J	118.1
N00P—Zn09—N00T	101.3 (6)	C01G—C01K—C01N	122.0 (16)
N00T—Zn09—I03	106.9 (5)	C01G—C01K—C01S	120.0 (15)
N00T—Zn09—I06	111.6 (4)	C01N—C01K—C01S	118.0 (18)
C00U—N00A—Zn07	120.6 (9)	C01I—C01L—C01N	122.3 (18)
C00U—N00A—C01A	117.2 (12)	C01I—C01L—C01P	116.9 (18)
C01A—N00A—Zn07	122.2 (10)	C01P—C01L—C01N	120.8 (19)
C01G—O—C01I	119.7 (15)	C01E—C01M—C013	120.4 (14)
C00V—N00C—C013	118.0 (13)	C025—C01M—C013	121.7 (14)
C00M—N00D—H00D	123.0	C025—C01M—C01E	117.9 (16)
C00M—N00D—C013	114.1 (12)	O1—C01N—C01K	128 (2)
C013—N00D—H00D	123.0	O1—C01N—C01L	120.7 (18)
C00M—N00E—C00V	112.7 (13)	C01K—C01N—C01L	111.2 (19)
C014—N00F—Zn08^iii	122.6 (10)	C01R—C01O—H01O	117.9
C01W—N00F—Zn08^iii	122.1 (10)	C01S—C01O—H01O	117.9
C01W—N00F—C014	115.2 (13)	C01S—C01O—C01R	124.3 (17)
C00S—N00G—C00Q	114.1 (12)	C01L—C01P—H01P	119.4
C00S—N00H—H00H	122.4	C024—C01P—C01L	121 (2)
C00W—N00H—H00H	122.4	C024—C01P—H01P	119.4
C00W—N00H—C00S	115.2 (11)	C00Y—C01Q—H01Q	121.3
C00Q—N00I—C00W	115.6 (12)	C01H—C01Q—C00Y	117.3 (15)
C018—N00J—Zn07^iv	124.2 (11)	C01H—C01Q—H01Q	121.3
C023—N00J—Zn07^iv	121.3 (12)	C01C—C01R—C01O	117 (2)
C023—N00J—C018	114.2 (15)	C01C—C01R—H01R	121.5
C016—C00L—C00Q	121.2 (14)	C01O—C01R—H01R	121.5
C016—C00L—C01X	118.1 (15)	C01O—C01S—C01K	122.8 (15)
C01X—C00L—C00Q	120.6 (14)	C01V—C01S—C01K	120.0 (19)
N00D—C00M—N00E	126.2 (13)	C01V—C01S—C01O	117.2 (18)
N00D—C00M—C00N	116.5 (13)	C01C—C01T—H01T	120.1
N00E—C00M—C00N	117.2 (13)	C01C—C01T—C01V	119.7 (19)
C010—C00N—C00M	118.2 (13)	C01V—C01T—H01T	120.1
C01F—C00N—C00M	118.8 (15)	C022—O01U—C01Z	117.9 (15)
C01F—C00N—C010	122.8 (15)	C01S—C01V—C01T	121 (2)
C015—N00O—Zn08	120.1 (12)	C01S—C01V—H01V	119.3
C01J—N00O—Zn08	121.7 (12)	C01T—C01V—H01V	119.3
C01J—N00O—C015	118.2 (14)	N00F—C01W—H01W	117.0
C017—N00P—Zn09	123.7 (12)	N00F—C01W—C01X	126.0 (14)
C017—N00P—C3	118.2 (16)	C01X—C01W—H01W	117.0
C017—N00P—Zn	110.7 (13)	C00L—C01X—H01X	121.1
C3—N00P—Zn09	118.1 (12)	C01W—C01X—C00L	117.8 (15)
C3—N00P—Zn	129.3 (14)	C01W—C01X—H01X	121.1
N00G—C00Q—C00L	115.4 (13)	C01I—C01Y—H01Y	122.6
N00I—C00Q—N00G	125.9 (13)	C022—C01Y—C01I	115 (2)
N00I—C00Q—C00L	118.6 (13)	C022—C01Y—H01Y	122.6
C00Z—C00R—C00W	122.7 (13)	O01U—C01Z—H01C	109.5
C00Z—C00R—C019	116.8 (12)	O01U—C01Z—H01I	109.5
C019—C00R—C00W	120.5 (11)	O01U—C01Z—H01K	109.5
N00G—C00S—N00H	124.7 (12)	H01C—C01Z—H01I	109.5
N00G—C00S—C00Y	117.8 (12)	H01C—C01Z—H01K	109.5
N00H—C00S—C00Y	117.5 (12)	H01I—C01Z—H01K	109.5
C01D—N00T—Zn09	114.7 (12)	O012—C020—H02A	109.5
C01D—N00T—C01H	120.2 (13)	O012—C020—H02B	109.5
C01D—N00T—Zn	132.2 (14)	O012—C020—H02C	109.5
C01H—N00T—Zn09	125.1 (10)	H02A—C020—H02B	109.5
C01H—N00T—Zn	107.6 (12)	H02A—C020—H02C	109.5
N00A—C00U—H00U	118.2	H02B—C020—H02C	109.5
C00Z—C00U—N00A	123.5 (12)	C011—C021—H021	120.4
C00Z—C00U—H00U	118.2	C023—C021—C011	119 (2)
N00C—C00V—N00E	124.7 (14)	C023—C021—H021	120.4
N00C—C00V—C011	119.9 (13)	O01U—C022—C01Y	124 (2)
N00E—C00V—C011	115.4 (14)	O01U—C022—C024	114.7 (18)
N00H—C00W—N00I	124.2 (13)	C01Y—C022—C024	121.5 (18)
N00H—C00W—C00R	119.7 (12)	N00J—C023—H023	115.3
N00I—C00W—C00R	116.1 (12)	C021—C023—N00J	129 (2)
C011—C00X—H00X	119.2	C021—C023—H023	115.3
C011—C00X—C018	121.5 (13)	C01P—C024—C022	121 (2)
C018—C00X—H00X	119.3	C01P—C024—H024	119.7
C01B—C00Y—C00S	117.6 (13)	C022—C024—H024	119.7
C01B—C00Y—C01Q	119.9 (14)	C01M—C025—H025	119.2
C01Q—C00Y—C00S	122.0 (14)	C01M—C025—C3	121.7 (18)
C00R—C00Z—H00Z	119.6	C3—C025—H025	119.2
C00U—C00Z—C00R	120.9 (13)	N00P—C3—H3	119.7
C00U—C00Z—H00Z	119.6	C025—C3—N00P	120.5 (18)
C00N—C010—H010	121.0	C025—C3—H3	119.7
C00N—C010—C015	118.0 (15)	N00P—Zn—N00T	99.8 (10)
C015—C010—H010	121.0	N00P—Zn—I06A	113.8 (10)
C00V—C011—C021	121.5 (17)	N00P—Zn—I03A	93.0 (11)
C00X—C011—C00V	123.5 (13)	N00T—Zn—I06A	120.8 (12)
C00X—C011—C021	114.5 (17)	N00T—Zn—I03A	96.1 (10)
C01C—O012—C020	116 (2)	I06A—Zn—I03A	127.2 (10)
N00C—C013—N00D	124.1 (13)	H2A—C2—H2B	107.7
N00C—C013—C01M	117.8 (13)	C1—C2—H2A	108.8
N00D—C013—C01M	118.1 (13)	C1—C2—H2B	108.8
N00F—C014—H014	118.6	C7—C2—H2A	108.8
C016—C014—N00F	122.9 (14)	C7—C2—H2B	108.8
C016—C014—H014	118.6	C7—C2—C1	114 (2)
N00O—C015—C010	120.8 (16)	C2—C1—H1A	109.0
N00O—C015—H015	119.6	C2—C1—H1B	109.0
C010—C015—H015	119.6	H1A—C1—H1B	107.8
C00L—C016—H016	120.1	C4—C1—C2	113 (2)
C014—C016—C00L	119.9 (15)	C4—C1—H1A	109.0
C014—C016—H016	120.1	C4—C1—H1B	109.0
N00P—C017—H017	118.6	C1—C4—H4A	108.8
N00P—C017—C01E	122.9 (18)	C1—C4—H4B	108.8
C01E—C017—H017	118.6	C1—C4—C5	114 (2)
N00J—C018—C00X	120.1 (14)	H4A—C4—H4B	107.7
N00J—C018—H018	119.9	C5—C4—H4A	108.8
C00X—C018—H018	119.9	C5—C4—H4B	108.8
C00R—C019—H019	119.8	C4—C5—H5A	108.9
C01A—C019—C00R	120.3 (12)	C4—C5—H5B	108.9
C01A—C019—H019	119.8	C4—C5—C6	114 (2)
N00A—C01A—H01A	119.4	H5A—C5—H5B	107.7
C019—C01A—N00A	121.2 (14)	C6—C5—H5A	108.9
C019—C01A—H01A	119.4	C6—C5—H5B	108.9
C00Y—C01B—H01B	120.9	C5—C6—H6A	108.9
C00Y—C01B—C01D	118.2 (16)	C5—C6—H6B	108.9
C01D—C01B—H01B	120.9	H6A—C6—H6B	107.8
O012—C01C—C01R	116 (2)	C7—C6—C5	113 (2)
O012—C01C—C01T	123.8 (19)	C7—C6—H6A	108.9
C01R—C01C—C01T	120.1 (19)	C7—C6—H6B	108.9
N00T—C01D—C01B	120.5 (17)	C2—C7—C6	113 (2)
N00T—C01D—H01D	119.7	C2—C7—H7A	108.9
C01B—C01D—H01D	119.7	C2—C7—H7B	108.9
C017—C01E—H01E	121.3	C6—C7—H7A	108.9
C017—C01E—C01M	117.4 (17)	C6—C7—H7B	108.9
C01M—C01E—H01E	121.3	H7A—C7—H7B	107.7
Zn07—N00A—C00U—C00Z	−174.6 (12)	C013—N00C—C00V—N00E	−3 (2)
Zn07—N00A—C01A—C019	172.6 (13)	C013—N00C—C00V—C011	175.5 (14)
Zn07^iv—N00J—C018—C00X	179.4 (12)	C013—N00D—C00M—N00E	3 (2)
Zn07^iv—N00J—C023—C021	−179 (3)	C013—N00D—C00M—C00N	−174.9 (12)
Zn08^iii—N00F—C014—C016	−173.1 (16)	C013—C01M—C025—C3	−174 (2)
Zn08^iii—N00F—C01W—C01X	172.0 (18)	C014—N00F—C01W—C01X	−3 (3)
Zn08—N00O—C015—C010	−170.0 (11)	C015—N00O—C01J—C01F	−8 (3)
Zn08—N00O—C01J—C01F	169.2 (13)	C016—C00L—C00Q—N00G	−177.4 (19)
Zn09—N00P—C017—C01E	172 (2)	C016—C00L—C00Q—N00I	5 (3)
Zn09—N00P—C3—C025	−165 (2)	C016—C00L—C01X—C01W	2 (3)
Zn09—N00T—C01D—C01B	175.6 (17)	C017—N00P—C3—C025	15 (4)
Zn09—N00T—C01H—C01Q	−178.5 (13)	C017—C01E—C01M—C013	−180 (2)
N00A—C00U—C00Z—C00R	0 (2)	C017—C01E—C01M—C025	3 (3)
O—C01G—C01K—C01N	0 (3)	C018—N00J—C023—C021	6 (5)
O—C01G—C01K—C01S	178.3 (16)	C018—C00X—C011—C00V	−179.1 (15)
O—C01I—C01L—C01N	−4 (4)	C018—C00X—C011—C021	9 (3)
O—C01I—C01L—C01P	174 (2)	C019—C00R—C00W—N00H	−175.1 (15)
O—C01I—C01Y—C022	−177 (2)	C019—C00R—C00W—N00I	3 (2)
N00C—C00V—C011—C00X	158.7 (16)	C019—C00R—C00Z—C00U	0 (2)
N00C—C00V—C011—C021	−30 (3)	C01A—N00A—C00U—C00Z	2 (2)
N00C—C013—C01M—C01E	−168.9 (18)	C01B—C00Y—C01Q—C01H	6 (3)
N00C—C013—C01M—C025	9 (3)	C01C—C01T—C01V—C01S	7 (3)
N00D—C00M—C00N—C010	173.6 (12)	C01D—N00T—C01H—C01Q	−1 (3)
N00D—C00M—C00N—C01F	−10.9 (18)	C01E—C01M—C025—C3	4 (4)
N00D—C013—C01M—C01E	8 (3)	C01F—C00N—C010—C015	4 (2)
N00D—C013—C01M—C025	−174.3 (19)	C01G—O—C01I—C01L	4 (3)
N00E—C00M—C00N—C010	−4.2 (17)	C01G—O—C01I—C01Y	178 (2)
N00E—C00M—C00N—C01F	171.3 (13)	C01G—C01K—C01N—O1	178.8 (19)
N00E—C00V—C011—C00X	−23 (2)	C01G—C01K—C01N—C01L	0 (3)
N00E—C00V—C011—C021	149 (2)	C01G—C01K—C01S—C01O	−134 (2)
N00F—C014—C016—C00L	1 (3)	C01G—C01K—C01S—C01V	45 (3)
N00F—C01W—C01X—C00L	1 (4)	C01H—N00T—C01D—C01B	−2 (3)
N00G—C00S—C00Y—C01B	2 (2)	C01I—O—C01G—C01K	−1 (3)
N00G—C00S—C00Y—C01Q	−169.0 (15)	C01I—C01L—C01N—O1	−177 (2)
N00H—C00S—C00Y—C01B	−178.5 (17)	C01I—C01L—C01N—C01K	2 (3)
N00H—C00S—C00Y—C01Q	10 (2)	C01I—C01L—C01P—C024	−1 (4)
C00M—N00D—C013—N00C	−1 (2)	C01I—C01Y—C022—O01U	−176 (2)
C00M—N00D—C013—C01M	−177.9 (13)	C01I—C01Y—C022—C024	6 (4)
C00M—N00E—C00V—N00C	4 (2)	C01J—N00O—C015—C010	8 (2)
C00M—N00E—C00V—C011	−174.3 (13)	C01K—C01S—C01V—C01T	177.4 (17)
C00M—C00N—C010—C015	179.3 (12)	C01L—C01I—C01Y—C022	−3 (4)
C00M—C00N—C01F—C01J	−179.8 (14)	C01L—C01P—C024—C022	4 (4)
C00N—C010—C015—N00O	−5 (2)	C01M—C025—C3—N00P	−13 (4)
C00N—C01F—C01J—N00O	7 (3)	C01N—C01K—C01S—C01O	45 (3)
N00P—C017—C01E—C01M	−1 (4)	C01N—C01K—C01S—C01V	−136.1 (19)
C00Q—N00G—C00S—N00H	−6 (2)	C01N—C01L—C01P—C024	177 (2)
C00Q—N00G—C00S—C00Y	173.1 (14)	C01O—C01S—C01V—C01T	−4 (3)
C00Q—N00I—C00W—N00H	−5 (2)	C01P—C01L—C01N—O1	5 (3)
C00Q—N00I—C00W—C00R	177.0 (14)	C01P—C01L—C01N—C01K	−176 (2)
C00Q—C00L—C016—C014	179.9 (19)	C01Q—C00Y—C01B—C01D	−9 (3)
C00Q—C00L—C01X—C01W	179.2 (19)	C01R—C01C—C01T—C01V	−7 (3)
C00R—C019—C01A—N00A	4 (3)	C01R—C01O—C01S—C01K	179 (2)
C00S—N00G—C00Q—N00I	4 (2)	C01R—C01O—C01S—C01V	0 (3)
C00S—N00G—C00Q—C00L	−173.4 (15)	C01S—C01K—C01N—O1	0 (3)
C00S—N00H—C00W—N00I	3 (2)	C01S—C01K—C01N—C01L	−178.7 (18)
C00S—N00H—C00W—C00R	−179.2 (13)	C01S—C01O—C01R—C01C	0 (3)
C00S—C00Y—C01B—C01D	179.9 (19)	C01T—C01C—C01R—C01O	4 (3)
C00S—C00Y—C01Q—C01H	176.9 (16)	O01U—C022—C024—C01P	175 (3)
N00T—C01H—C01Q—C00Y	−1 (3)	C01W—N00F—C014—C016	2 (3)
C00U—N00A—C01A—C019	−4 (2)	C01X—C00L—C00Q—N00G	5 (3)
C00V—N00C—C013—N00D	1 (2)	C01X—C00L—C00Q—N00I	−172.0 (18)
C00V—N00C—C013—C01M	178.2 (15)	C01X—C00L—C016—C014	−3 (3)
C00V—N00E—C00M—N00D	−4 (2)	C01Y—C01I—C01L—C01N	−178 (2)
C00V—N00E—C00M—C00N	173.4 (12)	C01Y—C01I—C01L—C01P	0 (4)
C00V—C011—C021—C023	179 (3)	C01Y—C022—C024—C01P	−6 (4)
C00W—N00H—C00S—N00G	3 (2)	C01Z—O01U—C022—C01Y	8 (4)
C00W—N00H—C00S—C00Y	−176.1 (14)	C01Z—O01U—C022—C024	−173.0 (19)
C00W—N00I—C00Q—N00G	1 (2)	C020—O012—C01C—C01R	−178 (2)
C00W—N00I—C00Q—C00L	178.4 (15)	C020—O012—C01C—C01T	3 (3)
C00W—C00R—C00Z—C00U	−178.9 (14)	C023—N00J—C018—C00X	−6 (3)
C00W—C00R—C019—C01A	177.0 (16)	C3—N00P—C017—C01E	−8 (4)
C00X—C011—C021—C023	−9 (4)	Zn—N00P—C017—C01E	−174 (2)
C00Y—C01B—C01D—N00T	7 (3)	Zn—N00P—C3—C025	178 (2)
C00Z—C00R—C00W—N00H	4 (2)	Zn—N00T—C01D—C01B	178.3 (18)
C00Z—C00R—C00W—N00I	−177.9 (14)	Zn—N00T—C01H—C01Q	178.8 (16)
C00Z—C00R—C019—C01A	−2 (2)	C2—C1—C4—C5	48 (6)
C010—C00N—C01F—C01J	−4 (2)	C1—C2—C7—C6	49 (6)
C011—C00X—C018—N00J	−1 (2)	C1—C4—C5—C6	−48 (6)
C011—C021—C023—N00J	2 (6)	C4—C5—C6—C7	48 (6)
O012—C01C—C01R—C01O	−176 (2)	C5—C6—C7—C2	−48 (6)
O012—C01C—C01T—C01V	173 (2)	C7—C2—C1—C4	−48 (6)

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

(beta_me-daid_zni2)

Crystal data

C36H24I6N12Zn3·C17H14O4·0.333(C6H12)	F(000) = 7168
Mr = 1892.51	Dx = 1.596 Mg m^−3
Monoclinic, C2/c	Cu Kβ radiation, λ = 1.39222 Å
a = 34.4862 (8) Å	Cell parameters from 14653 reflections
b = 15.0052 (4) Å	θ = 3.7–74.4°
c = 31.1250 (7) Å	µ = 15.04 mm^−1
β = 101.958 (2)°	T = 100 K
V = 15756.8 (7) Å^3	Block, clear colourless
Z = 8	0.19 × 0.08 × 0.07 mm

Data collection

Rigaku Oxford Diffraction SuperNova, TitanS2 diffractometer	35855 independent reflections
Detector resolution: 4.2047 pixels mm^-1	16702 reflections with I > 2σ(I)
ω scans	θmax = 75.3°, θmin = 3.8°
Absorption correction: multi-scan CrysAlisPro 1.171.41.84a (Rigaku Oxford Diffraction, 2020) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.	h = −41→47
Tmin = 0.501, Tmax = 1.000	k = −20→20
35855 measured reflections	l = −39→43

Refinement

Refinement on F^2	323 restraints
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.123	H-atom parameters constrained
wR(F^2) = 0.422	w = 1/[σ^2(Fo^2) + (0.2179P)^2 + 29.580P] where P = (Fo^2 + 2Fc^2)/3
S = 1.17	(Δ/σ)max = 0.006
35855 reflections	Δρmax = 1.49 e Å^−3
813 parameters	Δρmin = −2.56 e Å^−3

Special details

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

Refinement. Refined as a 2-component twin.

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

	x	y	z	Uiso*/Ueq	Occ. (<1)
I001	0.35246 (4)	1.59942 (10)	0.50664 (4)	0.0610 (3)
I002	0.40114 (5)	1.73259 (10)	0.39979 (5)	0.0719 (4)
I003	0.62812 (6)	1.33851 (11)	0.20189 (6)	0.0716 (5)	0.874 (3)
I004	0.61470 (5)	0.75844 (10)	0.56298 (6)	0.0831 (5)	0.957 (3)
I05	0.52022 (7)	0.85607 (15)	0.62958 (5)	0.0834 (6)	0.957 (3)
I06	0.73877 (7)	1.27105 (13)	0.29769 (8)	0.0834 (7)	0.874 (3)
Zn07	0.37802 (6)	1.59981 (17)	0.43657 (7)	0.0463 (5)
Zn08	0.57937 (9)	0.87643 (18)	0.59506 (8)	0.0575 (6)	0.957 (3)
Zn09	0.67732 (11)	1.36122 (19)	0.27477 (11)	0.0522 (7)	0.874 (3)
N00A	0.7371 (4)	1.1857 (9)	0.8114 (4)	0.044 (3)
N00B	0.8354 (4)	0.9642 (10)	0.8914 (4)	0.044 (3)
N00C	0.6815 (5)	1.1749 (10)	0.7513 (5)	0.052 (3)
N00D	0.5789 (4)	1.2188 (10)	0.4414 (4)	0.046 (3)
O1	0.7305 (4)	0.6519 (10)	0.5366 (4)	0.057 (3)
N00F	0.7190 (4)	1.0478 (9)	0.7739 (4)	0.044 (3)
N00G	0.5429 (5)	1.3494 (11)	0.4135 (5)	0.058 (4)
N00H	0.5256 (5)	1.2676 (11)	0.4736 (4)	0.055 (4)
O	0.8175 (4)	0.7824 (10)	0.6253 (6)	0.070 (4)
N00J	0.5681 (5)	0.9787 (11)	0.5487 (4)	0.053 (3)
C00K	0.5592 (4)	1.1268 (11)	0.4956 (5)	0.042 (3)
N00L	0.4231 (4)	1.5104 (12)	0.4425 (5)	0.055 (4)
C00M	0.5554 (5)	1.2099 (11)	0.4679 (4)	0.042 (3)
N00N	0.6187 (5)	0.9476 (10)	0.6421 (4)	0.054 (4)
O00O	0.8001 (7)	0.3753 (14)	0.5721 (7)	0.100 (6)
C00P	0.5313 (5)	1.1129 (14)	0.5205 (6)	0.057 (5)
H00P	0.510149	1.153469	0.520458	0.069*
C00Q	0.7740 (5)	1.0559 (10)	0.8358 (4)	0.041 (3)
N00R	0.6475 (5)	1.3435 (11)	0.3259 (5)	0.059 (4)
N00S	0.6894 (6)	1.5017 (9)	0.7795 (6)	0.063 (4)
C00T	0.4885 (5)	1.3929 (14)	0.4439 (5)	0.055 (4)
C00U	0.6646 (5)	1.0412 (11)	0.7123 (6)	0.051 (4)
C00V	0.6891 (5)	1.0903 (12)	0.7488 (6)	0.052 (4)
O00W	0.7366 (6)	1.1595 (11)	0.5797 (8)	0.103 (6)
C00X	0.5981 (5)	1.3097 (14)	0.3846 (5)	0.052 (4)
C00Y	0.7819 (6)	0.9619 (12)	0.8289 (6)	0.054 (4)
H00Y	0.766043	0.929317	0.805572	0.065*
C00Z	0.7139 (6)	0.9206 (15)	0.5778 (6)	0.060 (5)
H00Z	0.692258	0.880662	0.576058	0.072*
C010	0.7988 (5)	1.0986 (12)	0.8701 (5)	0.050 (4)
H010	0.795611	1.160224	0.875389	0.059*
C011	0.6475 (7)	0.9052 (13)	0.6709 (6)	0.061 (5)
H011	0.651443	0.843210	0.667387	0.073*
C012	0.4701 (6)	1.4050 (14)	0.4791 (6)	0.060 (5)
H012	0.479743	1.373143	0.505524	0.072*
C013	0.4378 (5)	1.4626 (12)	0.4770 (6)	0.052 (4)
H013	0.426063	1.466976	0.501967	0.063*
C014	0.8128 (5)	0.9222 (11)	0.8570 (6)	0.049 (4)
H014	0.818624	0.861709	0.851923	0.059*
C015	0.5710 (5)	1.2916 (12)	0.4146 (5)	0.045 (3)
C016	0.6564 (6)	1.2779 (14)	0.3535 (7)	0.061 (3)
H016	0.679392	1.242963	0.353408	0.074*
C017	0.5360 (5)	1.0320 (13)	0.5471 (6)	0.056 (5)
H017	0.516574	1.016489	0.563452	0.067*
C018	0.6993 (6)	1.3199 (11)	0.7817 (6)	0.053 (4)
C019	0.7639 (6)	0.6064 (14)	0.5591 (7)	0.062 (4)
C01A	0.7510 (6)	0.8884 (15)	0.5758 (7)	0.060 (4)
C01B	0.7431 (6)	1.0994 (10)	0.8059 (6)	0.052 (4)
C01C	0.7068 (5)	1.2207 (11)	0.7811 (6)	0.050 (4)
C01D	0.5900 (6)	1.0716 (16)	0.4974 (6)	0.064 (5)
H01D	0.609580	1.084078	0.480797	0.076*
C01E	0.7631 (7)	0.5138 (15)	0.5500 (6)	0.067 (5)
H01E	0.742044	0.485756	0.530024	0.080*
C01F	0.8282 (5)	1.0504 (12)	0.8965 (6)	0.053 (4)
H01F	0.844773	1.080794	0.920129	0.063*
C01G	0.6714 (6)	0.9497 (11)	0.7053 (5)	0.054 (4)
H01G	0.692275	0.919083	0.724222	0.065*
C01H	0.7291 (6)	1.3773 (12)	0.8086 (7)	0.055 (4)
H01H	0.752362	1.354154	0.826936	0.066*
C01I	0.7561 (6)	0.7876 (13)	0.5711 (8)	0.062 (5)
C01J	0.5204 (6)	1.3350 (12)	0.4442 (6)	0.057 (4)
C01K	0.7925 (6)	0.6491 (14)	0.5907 (8)	0.065 (5)
C01L	0.6148 (7)	1.0324 (16)	0.6474 (8)	0.081 (7)
H01L	0.595238	1.062577	0.626508	0.097*
C01M	0.7285 (7)	0.7378 (16)	0.5420 (6)	0.066 (5)
H01M	0.706592	0.768461	0.524707	0.079*
C01O	0.7963 (9)	0.4669 (17)	0.5733 (10)	0.096 (7)
C01P	0.7763 (7)	1.0384 (13)	0.5777 (8)	0.069 (5)
H01P	0.797963	1.077137	0.577235	0.082*
C01Q	0.6686 (7)	1.3597 (14)	0.7553 (8)	0.068 (5)
H01Q	0.650186	1.323869	0.735704	0.082*
C01R	0.7808 (8)	0.9470 (15)	0.5759 (9)	0.076 (6)
H01R	0.806221	0.924129	0.574698	0.091*
C01S	0.5933 (6)	0.9956 (12)	0.5238 (6)	0.058 (4)
H01S	0.614501	0.955139	0.523700	0.070*
C01T	0.7080 (9)	1.0146 (18)	0.5825 (8)	0.086 (7)
H01T	0.683489	1.037560	0.586875	0.103*
C01U	0.7209 (6)	1.4683 (12)	0.8054 (6)	0.058 (4)
H01U	0.738986	1.508011	0.822969	0.070*
C01V	0.6628 (8)	1.4477 (14)	0.7554 (8)	0.076 (6)
H01V	0.639333	1.472155	0.737966	0.091*
C01X	0.6315 (6)	1.2581 (14)	0.3844 (7)	0.061 (3)
H01X	0.637972	1.210017	0.404492	0.074*
C01Y	0.7402 (8)	1.0715 (15)	0.5802 (10)	0.081 (6)
C020	0.8214 (9)	0.592 (2)	0.6162 (10)	0.094 (7)
H020	0.841310	0.617478	0.638459	0.112*
C021	0.4712 (8)	1.4357 (19)	0.4031 (8)	0.082 (6)
H021	0.481111	1.426889	0.377058	0.098*
C022	0.6366 (7)	1.0820 (13)	0.6805 (7)	0.068 (6)
H022	0.632439	1.144420	0.681564	0.081*
C023	0.4377 (8)	1.493 (2)	0.4044 (9)	0.088 (7)
H023	0.424806	1.521006	0.377897	0.106*
C025	0.7914 (7)	0.7434 (17)	0.5977 (9)	0.072 (6)
C028	0.7709 (9)	0.3302 (18)	0.5330 (11)	0.098 (9)
H02A	0.772431	0.360718	0.505523	0.148*
H02B	0.743758	0.334295	0.537868	0.148*
H02C	0.778100	0.267422	0.530968	0.148*
C029	0.5892 (10)	1.371 (2)	0.3524 (10)	0.097 (5)
H029	0.564004	1.399260	0.346818	0.116*
C02A	0.8221 (8)	0.5045 (17)	0.6107 (9)	0.091 (7)
H02D	0.839233	0.467702	0.631050	0.110*
C02B	0.6935 (11)	1.194 (2)	0.5807 (13)	0.122 (13)
H02E	0.674434	1.165074	0.556952	0.182*
H02F	0.692366	1.258331	0.576706	0.182*
H02G	0.687046	1.178338	0.608999	0.182*
C15	0.6168 (9)	1.393 (2)	0.3275 (10)	0.097 (5)
H15	0.613192	1.446838	0.310951	0.116*
I06A	0.7595 (5)	1.2892 (9)	0.3264 (6)	0.0845 (10)	0.126 (3)
Zn	0.6954 (8)	1.3559 (15)	0.2927 (8)	0.0519 (10)	0.126 (3)
I0	0.6504 (5)	1.3141 (8)	0.2192 (4)	0.0722 (9)	0.126 (3)
C2	0.4094 (15)	1.379 (4)	0.593 (2)	0.101 (6)	0.3333
H2A	0.400118	1.439433	0.584069	0.122*	0.3333
H2B	0.402592	1.367029	0.622312	0.122*	0.3333
C3	0.4543 (15)	1.374 (4)	0.598 (2)	0.101 (6)	0.3333
H3A	0.461341	1.400057	0.571728	0.122*	0.3333
H3B	0.466713	1.412164	0.623628	0.122*	0.3333
C4	0.4716 (13)	1.281 (4)	0.605 (2)	0.101 (6)	0.3333
H4A	0.498449	1.282501	0.598804	0.122*	0.3333
H4B	0.474613	1.266200	0.636878	0.122*	0.3333
C5	0.4483 (16)	1.207 (4)	0.579 (2)	0.101 (6)	0.3333
H5A	0.455694	1.150210	0.594040	0.122*	0.3333
H5B	0.456427	1.204095	0.549998	0.122*	0.3333
C6	0.4035 (15)	1.217 (4)	0.570 (2)	0.101 (6)	0.3333
H6A	0.394210	1.194986	0.596292	0.121*	0.3333
H6B	0.391779	1.177930	0.545151	0.121*	0.3333
C7	0.3882 (14)	1.311 (4)	0.5601 (19)	0.101 (6)	0.3333
H7A	0.359429	1.312784	0.559947	0.121*	0.3333
H7B	0.391717	1.328370	0.530443	0.121*	0.3333
I1	0.6059 (12)	0.813 (2)	0.5794 (14)	0.0826 (9)	0.043 (3)
Zn1	0.568721	0.888301	0.617041	0.0576 (6)	0.043 (3)
I05A	0.5012 (16)	0.889 (4)	0.6254 (13)	0.0827 (10)	0.043 (3)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
I001	0.0577 (6)	0.0708 (8)	0.0535 (6)	−0.0002 (6)	0.0091 (4)	−0.0115 (5)
I002	0.0770 (8)	0.0542 (7)	0.0765 (8)	−0.0089 (6)	−0.0027 (6)	0.0043 (6)
I003	0.1003 (13)	0.0511 (8)	0.0667 (9)	−0.0099 (9)	0.0248 (9)	−0.0124 (7)
I004	0.0834 (10)	0.0470 (8)	0.1047 (12)	0.0016 (7)	−0.0132 (8)	−0.0005 (8)
I05	0.0913 (12)	0.0923 (14)	0.0601 (7)	−0.0377 (10)	0.0003 (8)	0.0048 (8)
I06	0.0908 (13)	0.0600 (10)	0.1127 (16)	0.0206 (9)	0.0515 (12)	0.0259 (10)
Zn07	0.0414 (10)	0.0467 (12)	0.0460 (10)	0.0015 (10)	−0.0017 (8)	−0.0030 (9)
Zn08	0.0704 (13)	0.0443 (12)	0.0465 (12)	−0.0174 (11)	−0.0143 (10)	0.0069 (10)
Zn09	0.0685 (19)	0.0293 (12)	0.0645 (18)	0.0007 (14)	0.0269 (15)	0.0027 (13)
N00A	0.043 (6)	0.034 (6)	0.049 (6)	−0.004 (5)	−0.003 (5)	0.002 (5)
N00B	0.044 (6)	0.047 (7)	0.038 (6)	0.000 (6)	−0.001 (5)	0.010 (5)
N00C	0.064 (8)	0.038 (7)	0.051 (7)	0.013 (7)	0.001 (6)	−0.001 (6)
N00D	0.042 (6)	0.046 (8)	0.049 (7)	−0.006 (6)	0.011 (5)	0.010 (6)
O1	0.055 (6)	0.069 (9)	0.043 (5)	0.015 (6)	−0.003 (5)	0.000 (6)
N00F	0.049 (7)	0.032 (6)	0.043 (6)	−0.007 (6)	−0.005 (5)	0.000 (5)
N00G	0.054 (8)	0.047 (8)	0.067 (9)	0.000 (7)	−0.004 (7)	0.012 (7)
N00H	0.073 (9)	0.053 (8)	0.034 (6)	−0.010 (8)	−0.001 (6)	0.011 (6)
O	0.058 (8)	0.056 (9)	0.093 (10)	−0.005 (7)	0.009 (7)	−0.006 (8)
N00J	0.063 (8)	0.054 (9)	0.037 (6)	0.003 (7)	−0.004 (6)	0.006 (6)
C00K	0.032 (6)	0.050 (9)	0.036 (6)	0.006 (6)	−0.011 (5)	−0.012 (6)
N00L	0.044 (7)	0.076 (11)	0.045 (7)	0.011 (7)	0.009 (5)	0.012 (7)
C00M	0.045 (7)	0.047 (8)	0.030 (6)	0.005 (7)	−0.003 (5)	0.006 (6)
N00N	0.075 (9)	0.038 (7)	0.042 (6)	−0.009 (7)	−0.006 (6)	−0.001 (6)
O00O	0.113 (10)	0.077 (9)	0.101 (10)	0.012 (9)	−0.001 (8)	−0.016 (8)
C00P	0.047 (8)	0.064 (12)	0.056 (9)	−0.027 (9)	0.000 (7)	0.009 (8)
C00Q	0.052 (8)	0.038 (7)	0.028 (5)	−0.012 (7)	−0.004 (5)	−0.006 (5)
N00R	0.067 (9)	0.049 (9)	0.067 (9)	0.006 (8)	0.029 (8)	−0.001 (7)
N00S	0.090 (12)	0.021 (6)	0.080 (10)	0.007 (7)	0.020 (9)	−0.005 (7)
C00T	0.047 (8)	0.069 (12)	0.045 (8)	−0.003 (8)	0.000 (6)	0.021 (8)
C00U	0.044 (8)	0.033 (7)	0.067 (10)	0.003 (7)	−0.006 (7)	0.010 (7)
C00V	0.058 (9)	0.040 (8)	0.053 (8)	0.001 (8)	0.002 (7)	0.004 (7)
O00W	0.102 (13)	0.046 (8)	0.166 (19)	0.031 (9)	0.041 (13)	0.020 (11)
C00X	0.057 (9)	0.058 (10)	0.041 (7)	0.005 (8)	0.012 (6)	0.003 (7)
C00Y	0.063 (10)	0.041 (9)	0.053 (9)	0.008 (8)	0.001 (7)	0.004 (7)
C00Z	0.055 (9)	0.073 (12)	0.056 (9)	0.019 (9)	0.022 (7)	0.014 (9)
C010	0.057 (9)	0.045 (9)	0.039 (7)	−0.006 (8)	−0.009 (6)	−0.004 (6)
C011	0.086 (13)	0.036 (9)	0.061 (10)	0.008 (9)	0.018 (9)	0.008 (8)
C012	0.073 (11)	0.055 (11)	0.043 (8)	0.005 (10)	−0.007 (8)	0.014 (8)
C013	0.056 (9)	0.044 (9)	0.055 (9)	−0.014 (8)	0.008 (7)	−0.004 (7)
C014	0.051 (8)	0.030 (7)	0.059 (9)	−0.006 (7)	−0.004 (7)	0.003 (7)
C015	0.048 (8)	0.054 (9)	0.034 (6)	−0.002 (7)	0.012 (6)	0.020 (6)
C016	0.064 (7)	0.050 (7)	0.081 (8)	−0.001 (6)	0.039 (7)	0.003 (7)
C017	0.053 (9)	0.054 (10)	0.050 (8)	−0.015 (8)	−0.014 (7)	0.022 (8)
C018	0.065 (10)	0.031 (7)	0.056 (9)	−0.004 (7)	−0.003 (8)	0.002 (7)
C019	0.067 (9)	0.051 (9)	0.073 (10)	0.007 (8)	0.028 (8)	0.020 (8)
C01A	0.060 (10)	0.059 (11)	0.069 (10)	0.012 (9)	0.030 (8)	0.002 (9)
C01B	0.072 (11)	0.024 (6)	0.058 (9)	−0.012 (7)	0.005 (8)	−0.005 (6)
C01C	0.050 (8)	0.038 (8)	0.056 (9)	−0.003 (7)	−0.002 (7)	0.005 (7)
C01D	0.061 (10)	0.073 (14)	0.056 (10)	−0.001 (10)	0.011 (8)	0.005 (9)
C01E	0.087 (11)	0.056 (10)	0.051 (8)	0.011 (9)	0.000 (8)	0.010 (8)
C01F	0.047 (8)	0.040 (8)	0.064 (10)	−0.004 (7)	−0.005 (7)	−0.006 (8)
C01G	0.071 (11)	0.033 (7)	0.044 (8)	0.001 (8)	−0.020 (7)	0.003 (6)
C01H	0.055 (9)	0.039 (9)	0.069 (11)	0.009 (8)	0.006 (8)	−0.013 (8)
C01I	0.054 (10)	0.047 (10)	0.085 (13)	0.006 (8)	0.017 (9)	0.015 (10)
C01J	0.065 (10)	0.041 (9)	0.054 (9)	0.006 (8)	−0.011 (8)	0.000 (7)
C01K	0.055 (9)	0.052 (10)	0.092 (12)	0.003 (8)	0.024 (8)	−0.008 (9)
C01L	0.075 (13)	0.055 (12)	0.090 (15)	−0.001 (11)	−0.037 (12)	0.016 (11)
C01M	0.075 (12)	0.067 (13)	0.055 (10)	0.035 (11)	0.014 (9)	0.006 (9)
C01O	0.103 (13)	0.052 (11)	0.106 (13)	0.006 (11)	−0.041 (12)	−0.009 (11)
C01P	0.073 (11)	0.038 (9)	0.106 (15)	0.016 (9)	0.045 (11)	0.004 (10)
C01Q	0.079 (13)	0.046 (10)	0.074 (12)	0.012 (10)	0.004 (10)	0.002 (9)
C01R	0.085 (13)	0.047 (10)	0.107 (16)	−0.005 (10)	0.048 (12)	0.009 (11)
C01S	0.080 (12)	0.039 (9)	0.054 (9)	0.017 (9)	0.012 (9)	0.014 (7)
C01T	0.114 (17)	0.077 (15)	0.068 (12)	0.046 (14)	0.024 (12)	0.017 (11)
C01U	0.078 (12)	0.035 (8)	0.064 (10)	−0.012 (9)	0.021 (9)	−0.010 (8)
C01V	0.096 (16)	0.042 (10)	0.083 (14)	0.012 (11)	0.006 (12)	−0.006 (10)
C01X	0.064 (7)	0.050 (7)	0.081 (8)	−0.001 (6)	0.039 (7)	0.003 (7)
C01Y	0.093 (15)	0.040 (10)	0.109 (16)	0.025 (11)	0.021 (13)	−0.001 (11)
C020	0.084 (12)	0.073 (13)	0.112 (15)	0.021 (11)	−0.007 (12)	−0.006 (12)
C021	0.084 (11)	0.090 (12)	0.070 (10)	0.014 (10)	0.012 (8)	0.019 (9)
C022	0.085 (13)	0.037 (9)	0.064 (11)	−0.002 (9)	−0.025 (10)	−0.006 (8)
C023	0.088 (11)	0.097 (13)	0.086 (11)	0.020 (10)	0.034 (9)	0.006 (10)
C025	0.059 (11)	0.063 (13)	0.098 (16)	−0.004 (10)	0.023 (11)	0.013 (12)
C028	0.095 (17)	0.052 (13)	0.13 (3)	−0.014 (14)	−0.008 (16)	−0.019 (14)
C029	0.103 (8)	0.098 (9)	0.096 (8)	0.016 (7)	0.034 (7)	0.023 (7)
C02A	0.101 (13)	0.054 (11)	0.100 (13)	0.024 (11)	−0.021 (12)	−0.013 (11)
C02B	0.13 (2)	0.11 (2)	0.14 (3)	0.07 (2)	0.07 (2)	0.01 (2)
C15	0.103 (8)	0.098 (9)	0.096 (8)	0.016 (7)	0.034 (7)	0.023 (7)
I06A	0.0915 (18)	0.0611 (16)	0.114 (2)	0.0200 (16)	0.0507 (17)	0.0258 (16)
Zn	0.068 (2)	0.0292 (17)	0.064 (2)	0.0007 (19)	0.0276 (19)	0.0029 (18)
I0	0.1008 (19)	0.0522 (15)	0.0671 (16)	−0.0094 (15)	0.0252 (15)	−0.0120 (14)
C2	0.110 (12)	0.124 (13)	0.089 (11)	0.038 (11)	0.063 (10)	0.011 (11)
C3	0.110 (12)	0.124 (13)	0.089 (11)	0.038 (11)	0.063 (10)	0.010 (11)
C4	0.110 (12)	0.124 (13)	0.089 (11)	0.038 (11)	0.063 (10)	0.011 (11)
C5	0.110 (12)	0.124 (13)	0.089 (11)	0.038 (11)	0.063 (10)	0.011 (11)
C6	0.110 (12)	0.124 (13)	0.089 (11)	0.038 (11)	0.063 (10)	0.011 (11)
C7	0.110 (12)	0.124 (13)	0.089 (11)	0.038 (11)	0.063 (10)	0.011 (11)
I1	0.0832 (16)	0.0470 (15)	0.1040 (18)	0.0022 (15)	−0.0121 (15)	−0.0014 (15)
Zn1	0.0705 (13)	0.0443 (12)	0.0465 (12)	−0.0174 (11)	−0.0144 (10)	0.0069 (10)
I05A	0.0898 (17)	0.0924 (19)	0.0596 (15)	−0.0372 (17)	0.0009 (15)	0.0048 (15)

Geometric parameters (Å, º)

I001—Zn07	2.516 (3)	C016—H016	0.9500
I002—Zn07	2.509 (3)	C016—C01X	1.45 (2)
I003—Zn09	2.558 (4)	C017—H017	0.9500
I004—Zn08	2.474 (4)	C018—C01C	1.51 (2)
I05—Zn08	2.513 (4)	C018—C01H	1.46 (3)
I06—Zn09	2.491 (4)	C018—C01Q	1.34 (3)
Zn07—N00B^i	2.048 (12)	C019—C01E	1.42 (3)
Zn07—N00L	2.034 (16)	C019—C01K	1.40 (3)
Zn08—N00J	2.088 (14)	C01A—C01I	1.53 (3)
Zn08—N00N	2.073 (14)	C01A—C01R	1.35 (3)
Zn09—N00R	2.084 (15)	C01D—H01D	0.9500
Zn09—N00S^ii	2.097 (14)	C01D—C01S	1.40 (3)
N00A—C01B	1.33 (2)	C01E—H01E	0.9500
N00A—C01C	1.36 (2)	C01E—C01O	1.41 (3)
N00B—C014	1.34 (2)	C01F—H01F	0.9500
N00B—C01F	1.33 (2)	C01G—H01G	0.9500
N00C—C00V	1.30 (2)	C01H—H01H	0.9500
N00C—C01C	1.33 (2)	C01H—C01U	1.39 (3)
N00D—C00M	1.28 (2)	C01I—C01M	1.39 (3)
N00D—C015	1.37 (2)	C01I—C025	1.48 (3)
O1—C019	1.39 (2)	C01K—C020	1.43 (3)
O1—C01M	1.30 (3)	C01K—C025	1.43 (3)
N00F—C00V	1.32 (2)	C01L—H01L	0.9500
N00F—C01B	1.39 (2)	C01L—C022	1.36 (3)
N00G—C015	1.30 (2)	C01M—H01M	0.9500
N00G—C01J	1.37 (3)	C01O—C02A	1.43 (3)
N00H—C00M	1.38 (2)	C01P—H01P	0.9500
N00H—C01J	1.35 (2)	C01P—C01R	1.38 (3)
O—C025	1.25 (3)	C01P—C01Y	1.36 (3)
N00J—C017	1.36 (3)	C01Q—H01Q	0.9500
N00J—C01S	1.30 (3)	C01Q—C01V	1.34 (3)
N00J—Zn1	2.521 (14)	C01R—H01R	0.9500
C00K—C00M	1.51 (2)	C01S—H01S	0.9500
C00K—C00P	1.37 (2)	C01T—H01T	0.9500
C00K—C01D	1.34 (3)	C01T—C01Y	1.41 (4)
N00L—C013	1.30 (2)	C01U—H01U	0.9500
N00L—C023	1.40 (3)	C01V—H01V	0.9500
N00N—C011	1.35 (2)	C01X—H01X	0.9500
N00N—C01L	1.29 (3)	C020—H020	0.9500
N00N—Zn1	1.952 (15)	C020—C02A	1.32 (4)
O00O—C01O	1.38 (3)	C021—H021	0.9500
O00O—C028	1.56 (3)	C021—C023	1.45 (4)
C00P—H00P	0.9500	C022—H022	0.9500
C00P—C017	1.46 (3)	C023—H023	0.9500
C00Q—C00Y	1.46 (2)	C028—H02A	0.9800
C00Q—C010	1.380 (19)	C028—H02B	0.9800
C00Q—C01B	1.42 (2)	C028—H02C	0.9800
N00R—C016	1.30 (3)	C029—H029	0.9500
N00R—C15	1.30 (3)	C029—C15	1.39 (4)
N00R—Zn	2.13 (3)	C02A—H02D	0.9500
N00S—C01U	1.31 (3)	C02B—H02E	0.9800
N00S—C01V	1.33 (3)	C02B—H02F	0.9800
N00S—Zn^iii	2.18 (3)	C02B—H02G	0.9800
C00T—C012	1.39 (3)	C15—H15	0.9500
C00T—C01J	1.40 (3)	I06A—Zn	2.45 (3)
C00T—C021	1.44 (3)	Zn—I0	2.56 (3)
C00U—C00V	1.46 (2)	C2—H2A	0.9900
C00U—C01G	1.42 (2)	C2—H2B	0.9900
C00U—C022	1.38 (2)	C2—C3	1.524 (17)
O00W—C01Y	1.33 (3)	C2—C7	1.525 (17)
O00W—C02B	1.57 (3)	C3—H3A	0.9900
C00X—C015	1.48 (2)	C3—H3B	0.9900
C00X—C01X	1.39 (3)	C3—C4	1.517 (16)
C00X—C029	1.35 (3)	C4—H4A	0.9900
C00Y—H00Y	0.9500	C4—H4B	0.9900
C00Y—C014	1.37 (2)	C4—C5	1.514 (16)
C00Z—H00Z	0.9500	C5—H5A	0.9900
C00Z—C01A	1.38 (3)	C5—H5B	0.9900
C00Z—C01T	1.44 (3)	C5—C6	1.518 (16)
C010—H010	0.9500	C6—H6A	0.9900
C010—C01F	1.37 (2)	C6—H6B	0.9900
C011—H011	0.9500	C6—C7	1.523 (17)
C011—C01G	1.38 (3)	C7—H7A	0.9900
C012—H012	0.9500	C7—H7B	0.9900
C012—C013	1.40 (3)	I1—Zn1	2.22 (5)
C013—H013	0.9500	Zn1—I05A	2.40 (5)
C014—H014	0.9500
I002—Zn07—I001	126.79 (11)	C011—C01G—H01G	120.1
N00B^i—Zn07—I001	105.3 (4)	C018—C01H—H01H	122.3
N00B^i—Zn07—I002	108.0 (4)	C01U—C01H—C018	115.4 (17)
N00L—Zn07—I001	108.5 (4)	C01U—C01H—H01H	122.3
N00L—Zn07—I002	104.8 (5)	C01M—C01I—C01A	121.1 (18)
N00L—Zn07—N00B^i	100.4 (6)	C01M—C01I—C025	119.8 (19)
I004—Zn08—I05	126.64 (13)	C025—C01I—C01A	119 (2)
N00J—Zn08—I004	106.5 (5)	N00G—C01J—C00T	117.3 (16)
N00J—Zn08—I05	109.5 (5)	N00H—C01J—N00G	125.2 (18)
N00N—Zn08—I004	110.4 (5)	N00H—C01J—C00T	117.5 (19)
N00N—Zn08—I05	103.3 (5)	C019—C01K—C020	115 (2)
N00N—Zn08—N00J	96.3 (6)	C019—C01K—C025	122 (2)
I06—Zn09—I003	123.38 (14)	C020—C01K—C025	123 (2)
N00R—Zn09—I003	108.6 (5)	N00N—C01L—H01L	117.3
N00R—Zn09—I06	103.7 (5)	N00N—C01L—C022	125.4 (18)
N00R—Zn09—N00S^ii	101.3 (7)	C022—C01L—H01L	117.3
N00S^ii—Zn09—I003	106.2 (5)	O1—C01M—C01I	124.7 (18)
N00S^ii—Zn09—I06	111.5 (6)	O1—C01M—H01M	117.7
C01B—N00A—C01C	113.9 (14)	C01I—C01M—H01M	117.7
C014—N00B—Zn07^iv	122.8 (11)	O00O—C01O—C01E	124 (2)
C01F—N00B—Zn07^iv	119.9 (11)	O00O—C01O—C02A	112 (2)
C01F—N00B—C014	117.2 (14)	C01E—C01O—C02A	122 (2)
C00V—N00C—C01C	115.9 (15)	C01R—C01P—H01P	120.7
C00M—N00D—C015	114.0 (14)	C01Y—C01P—H01P	120.7
C01M—O1—C019	118.7 (17)	C01Y—C01P—C01R	119 (2)
C00V—N00F—C01B	115.6 (15)	C018—C01Q—H01Q	118.7
C015—N00G—C01J	114.0 (15)	C01V—C01Q—C018	123 (2)
C01J—N00H—C00M	112.3 (16)	C01V—C01Q—H01Q	118.7
C017—N00J—Zn08	119.3 (12)	C01A—C01R—C01P	124 (2)
C017—N00J—Zn1	102.1 (11)	C01A—C01R—H01R	118.2
C01S—N00J—Zn08	120.1 (12)	C01P—C01R—H01R	118.2
C01S—N00J—C017	120.4 (15)	N00J—C01S—C01D	121.6 (19)
C01S—N00J—Zn1	135.7 (12)	N00J—C01S—H01S	119.2
C00P—C00K—C00M	117.7 (15)	C01D—C01S—H01S	119.2
C01D—C00K—C00M	120.6 (17)	C00Z—C01T—H01T	121.3
C01D—C00K—C00P	121.7 (18)	C01Y—C01T—C00Z	117 (2)
C013—N00L—Zn07	126.7 (13)	C01Y—C01T—H01T	121.3
C013—N00L—C023	116.6 (19)	N00S—C01U—C01H	123.3 (18)
C023—N00L—Zn07	116.4 (15)	N00S—C01U—H01U	118.4
N00D—C00M—N00H	127.2 (15)	C01H—C01U—H01U	118.4
N00D—C00M—C00K	117.8 (14)	N00S—C01V—C01Q	121 (2)
N00H—C00M—C00K	114.9 (14)	N00S—C01V—H01V	119.4
C011—N00N—Zn08	120.6 (13)	C01Q—C01V—H01V	119.4
C011—N00N—Zn1	121.1 (13)	C00X—C01X—C016	119.7 (19)
C01L—N00N—Zn08	121.9 (13)	C00X—C01X—H01X	120.1
C01L—N00N—C011	117.3 (16)	C016—C01X—H01X	120.1
C01L—N00N—Zn1	113.3 (14)	O00W—C01Y—C01P	117 (2)
C01O—O00O—C028	114 (2)	O00W—C01Y—C01T	122 (2)
C00K—C00P—H00P	122.0	C01P—C01Y—C01T	121 (2)
C00K—C00P—C017	116.1 (19)	C01K—C020—H020	118.2
C017—C00P—H00P	122.0	C02A—C020—C01K	124 (3)
C010—C00Q—C00Y	117.2 (15)	C02A—C020—H020	118.2
C010—C00Q—C01B	123.7 (15)	C00T—C021—H021	122.4
C01B—C00Q—C00Y	119.0 (13)	C00T—C021—C023	115 (2)
C016—N00R—Zn09	120.9 (13)	C023—C021—H021	122.4
C016—N00R—C15	119.4 (19)	C00U—C022—H022	120.1
C016—N00R—Zn	106.5 (14)	C01L—C022—C00U	119.7 (18)
C15—N00R—Zn09	119.3 (17)	C01L—C022—H022	120.1
C15—N00R—Zn	133.3 (19)	N00L—C023—C021	124 (2)
Zn09^iii—N00S—Zn^iii	20.1 (7)	N00L—C023—H023	117.9
C01U—N00S—Zn09^iii	123.1 (13)	C021—C023—H023	117.9
C01U—N00S—C01V	119.9 (16)	O—C025—C01I	124 (2)
C01U—N00S—Zn^iii	103.0 (15)	O—C025—C01K	122 (2)
C01V—N00S—Zn09^iii	117.0 (15)	C01K—C025—C01I	114 (2)
C01V—N00S—Zn^iii	137.0 (17)	O00O—C028—H02A	109.5
C012—C00T—C01J	124.4 (16)	O00O—C028—H02B	109.5
C012—C00T—C021	117.8 (19)	O00O—C028—H02C	109.5
C01J—C00T—C021	117.5 (19)	H02A—C028—H02B	109.5
C01G—C00U—C00V	121.4 (14)	H02A—C028—H02C	109.5
C022—C00U—C00V	122.7 (16)	H02B—C028—H02C	109.5
C022—C00U—C01G	115.7 (16)	C00X—C029—H029	119.9
N00C—C00V—N00F	125.2 (16)	C00X—C029—C15	120 (3)
N00C—C00V—C00U	116.5 (15)	C15—C029—H029	119.9
N00F—C00V—C00U	118.0 (15)	C01O—C02A—H02D	120.8
C01Y—O00W—C02B	114 (2)	C020—C02A—C01O	118 (2)
C01X—C00X—C015	122.3 (17)	C020—C02A—H02D	120.8
C029—C00X—C015	121 (2)	O00W—C02B—H02E	109.5
C029—C00X—C01X	116 (2)	O00W—C02B—H02F	109.5
C00Q—C00Y—H00Y	120.9	O00W—C02B—H02G	109.5
C014—C00Y—C00Q	118.1 (16)	H02E—C02B—H02F	109.5
C014—C00Y—H00Y	120.9	H02E—C02B—H02G	109.5
C01A—C00Z—H00Z	120.0	H02F—C02B—H02G	109.5
C01A—C00Z—C01T	120 (2)	N00R—C15—C029	123 (3)
C01T—C00Z—H00Z	120.0	N00R—C15—H15	118.6
C00Q—C010—H010	120.6	C029—C15—H15	118.6
C01F—C010—C00Q	118.8 (17)	N00R—Zn—N00S^ii	97.2 (11)
C01F—C010—H010	120.6	N00R—Zn—I06A	118.6 (12)
N00N—C011—H011	119.2	N00R—Zn—I0	91.4 (11)
N00N—C011—C01G	121.7 (17)	N00S^ii—Zn—I06A	121.5 (13)
C01G—C011—H011	119.2	N00S^ii—Zn—I0	93.1 (11)
C00T—C012—H012	118.9	I06A—Zn—I0	127.3 (11)
C00T—C012—C013	122.3 (16)	H2A—C2—H2B	107.9
C013—C012—H012	118.9	C3—C2—H2A	109.2
N00L—C013—C012	123.2 (17)	C3—C2—H2B	109.2
N00L—C013—H013	118.4	C3—C2—C7	112 (3)
C012—C013—H013	118.4	C7—C2—H2A	109.2
N00B—C014—C00Y	123.5 (16)	C7—C2—H2B	109.2
N00B—C014—H014	118.2	C2—C3—H3A	108.7
C00Y—C014—H014	118.2	C2—C3—H3B	108.7
N00D—C015—C00X	117.5 (15)	H3A—C3—H3B	107.6
N00G—C015—N00D	127.1 (14)	C4—C3—C2	114 (2)
N00G—C015—C00X	115.4 (15)	C4—C3—H3A	108.7
N00R—C016—H016	119.9	C4—C3—H3B	108.7
N00R—C016—C01X	120.1 (18)	C3—C4—H4A	108.1
C01X—C016—H016	119.9	C3—C4—H4B	108.1
N00J—C017—C00P	120.2 (18)	H4A—C4—H4B	107.3
N00J—C017—H017	119.9	C5—C4—C3	117 (2)
C00P—C017—H017	119.9	C5—C4—H4A	108.1
C01H—C018—C01C	118.9 (15)	C5—C4—H4B	108.1
C01Q—C018—C01C	123.3 (17)	C4—C5—H5A	108.4
C01Q—C018—C01H	117.4 (18)	C4—C5—H5B	108.4
O1—C019—C01E	114 (2)	C4—C5—C6	116 (2)
O1—C019—C01K	121.2 (19)	H5A—C5—H5B	107.4
C01K—C019—C01E	125 (2)	C6—C5—H5A	108.4
C00Z—C01A—C01I	118 (2)	C6—C5—H5B	108.4
C01R—C01A—C00Z	119 (2)	C5—C6—H6A	108.6
C01R—C01A—C01I	122.6 (18)	C5—C6—H6B	108.5
N00A—C01B—N00F	123.3 (16)	C5—C6—C7	115 (2)
N00A—C01B—C00Q	118.6 (15)	H6A—C6—H6B	107.5
N00F—C01B—C00Q	118.0 (14)	C7—C6—H6A	108.6
N00A—C01C—C018	118.8 (15)	C7—C6—H6B	108.5
N00C—C01C—N00A	125.8 (16)	C2—C7—H7A	109.1
N00C—C01C—C018	115.4 (14)	C2—C7—H7B	109.1
C00K—C01D—H01D	120.1	C6—C7—C2	112 (2)
C00K—C01D—C01S	120 (2)	C6—C7—H7A	109.1
C01S—C01D—H01D	120.1	C6—C7—H7B	109.1
C019—C01E—H01E	123.0	H7A—C7—H7B	107.9
C01O—C01E—C019	114 (2)	N00N—Zn1—N00J	86.8 (5)
C01O—C01E—H01E	123.0	N00N—Zn1—I1	83.4 (11)
N00B—C01F—C010	125.1 (16)	N00N—Zn1—I05A	138.6 (12)
N00B—C01F—H01F	117.4	I1—Zn1—N00J	74.6 (11)
C010—C01F—H01F	117.4	I1—Zn1—I05A	137.9 (15)
C00U—C01G—H01G	120.1	I05A—Zn1—N00J	104.4 (12)
C011—C01G—C00U	119.9 (15)
Zn07^iv—N00B—C014—C00Y	173.8 (14)	C01B—C00Q—C010—C01F	−178.6 (18)
Zn07^iv—N00B—C01F—C010	−175.5 (15)	C01C—N00A—C01B—N00F	−4 (3)
Zn07—N00L—C013—C012	−177.3 (14)	C01C—N00A—C01B—C00Q	180.0 (16)
Zn07—N00L—C023—C021	176 (2)	C01C—N00C—C00V—N00F	2 (3)
Zn08—N00J—C017—C00P	169.3 (13)	C01C—N00C—C00V—C00U	−172.2 (17)
Zn08—N00J—C01S—C01D	−169.9 (15)	C01C—C018—C01H—C01U	176.6 (18)
Zn08—N00N—C011—C01G	−173.1 (16)	C01C—C018—C01Q—C01V	−178 (2)
Zn08—N00N—C01L—C022	172 (2)	C01D—C00K—C00M—N00D	10 (2)
Zn09—N00R—C016—C01X	−170.2 (16)	C01D—C00K—C00M—N00H	−171.2 (16)
Zn09—N00R—C15—C029	162 (3)	C01D—C00K—C00P—C017	−3 (2)
Zn09^iii—N00S—C01U—C01H	−179.9 (15)	C01E—C019—C01K—C020	−3 (3)
Zn09^iii—N00S—C01V—C01Q	178 (2)	C01E—C019—C01K—C025	180 (2)
O1—C019—C01E—C01O	−179 (2)	C01E—C01O—C02A—C020	−19 (5)
O1—C019—C01K—C020	170 (2)	C01F—N00B—C014—C00Y	−4 (3)
O1—C019—C01K—C025	−8 (3)	C01G—C00U—C00V—N00C	177.3 (19)
C00K—C00P—C017—N00J	5 (2)	C01G—C00U—C00V—N00F	3 (3)
C00K—C01D—C01S—N00J	−3 (3)	C01G—C00U—C022—C01L	6 (4)
C00M—N00D—C015—N00G	−1 (3)	C01H—C018—C01C—N00A	12 (3)
C00M—N00D—C015—C00X	176.6 (15)	C01H—C018—C01C—N00C	−170.5 (18)
C00M—N00H—C01J—N00G	−4 (2)	C01H—C018—C01Q—C01V	−5 (4)
C00M—N00H—C01J—C00T	174.0 (16)	C01I—C01A—C01R—C01P	176 (2)
C00M—C00K—C00P—C017	−179.7 (14)	C01J—N00G—C015—N00D	2 (3)
C00M—C00K—C01D—C01S	179.0 (16)	C01J—N00G—C015—C00X	−174.7 (15)
N00N—C011—C01G—C00U	3 (3)	C01J—N00H—C00M—N00D	6 (2)
N00N—C01L—C022—C00U	−2 (5)	C01J—N00H—C00M—C00K	−172.2 (13)
O00O—C01O—C02A—C020	−180 (3)	C01J—C00T—C012—C013	−178.9 (19)
C00P—C00K—C00M—N00D	−173.1 (15)	C01J—C00T—C021—C023	179 (2)
C00P—C00K—C00M—N00H	5 (2)	C01K—C019—C01E—C01O	−5 (3)
C00P—C00K—C01D—C01S	3 (3)	C01K—C020—C02A—C01O	10 (5)
C00Q—C00Y—C014—N00B	2 (3)	C01L—N00N—C011—C01G	2 (3)
C00Q—C010—C01F—N00B	1 (3)	C01M—O1—C019—C01E	−178.8 (18)
N00R—C016—C01X—C00X	0 (3)	C01M—O1—C019—C01K	8 (3)
C00T—C012—C013—N00L	−2 (3)	C01M—C01I—C025—O	−179 (2)
C00T—C021—C023—N00L	2 (4)	C01M—C01I—C025—C01K	−2 (3)
C00V—N00C—C01C—N00A	−7 (3)	C01Q—C018—C01C—N00A	−175 (2)
C00V—N00C—C01C—C018	176.1 (17)	C01Q—C018—C01C—N00C	2 (3)
C00V—N00F—C01B—N00A	0 (3)	C01Q—C018—C01H—C01U	3 (3)
C00V—N00F—C01B—C00Q	175.8 (17)	C01R—C01A—C01I—C01M	−133 (2)
C00V—C00U—C01G—C011	179.4 (19)	C01R—C01A—C01I—C025	46 (3)
C00V—C00U—C022—C01L	180 (2)	C01R—C01P—C01Y—O00W	−177 (3)
C00X—C029—C15—N00R	17 (5)	C01R—C01P—C01Y—C01T	2 (4)
C00Y—C00Q—C010—C01F	−2 (3)	C01S—N00J—C017—C00P	−5 (3)
C00Y—C00Q—C01B—N00A	−177.4 (16)	C01T—C00Z—C01A—C01I	179.6 (19)
C00Y—C00Q—C01B—N00F	7 (3)	C01T—C00Z—C01A—C01R	−4 (3)
C00Z—C01A—C01I—C01M	44 (3)	C01U—N00S—C01V—C01Q	−4 (4)
C00Z—C01A—C01I—C025	−137 (2)	C01V—N00S—C01U—C01H	2 (3)
C00Z—C01A—C01R—C01P	0 (4)	C01X—C00X—C015—N00D	−3 (3)
C00Z—C01T—C01Y—O00W	173 (2)	C01X—C00X—C015—N00G	174.7 (19)
C00Z—C01T—C01Y—C01P	−6 (4)	C01X—C00X—C029—C15	−14 (4)
C010—C00Q—C00Y—C014	1 (3)	C01Y—C01P—C01R—C01A	1 (4)
C010—C00Q—C01B—N00A	−1 (3)	C020—C01K—C025—O	4 (4)
C010—C00Q—C01B—N00F	−177.2 (17)	C020—C01K—C025—C01I	−173 (2)
C011—N00N—C01L—C022	−2 (4)	C021—C00T—C012—C013	−5 (3)
C012—C00T—C01J—N00G	−160.4 (19)	C021—C00T—C01J—N00G	26 (3)
C012—C00T—C01J—N00H	22 (3)	C021—C00T—C01J—N00H	−152 (2)
C012—C00T—C021—C023	5 (3)	C022—C00U—C00V—N00C	4 (3)
C013—N00L—C023—C021	−9 (4)	C022—C00U—C00V—N00F	−170 (2)
C014—N00B—C01F—C010	2 (3)	C022—C00U—C01G—C011	−7 (3)
C015—N00D—C00M—N00H	−4 (2)	C023—N00L—C013—C012	8 (3)
C015—N00D—C00M—C00K	174.1 (13)	C025—C01I—C01M—O1	2 (3)
C015—N00G—C01J—N00H	0 (3)	C025—C01K—C020—C02A	178 (3)
C015—N00G—C01J—C00T	−177.7 (17)	C028—O00O—C01O—C01E	17 (4)
C015—C00X—C01X—C016	178.4 (18)	C028—O00O—C01O—C02A	177 (3)
C015—C00X—C029—C15	174 (3)	C029—C00X—C015—N00D	169 (2)
C016—N00R—C15—C029	−11 (5)	C029—C00X—C015—N00G	−13 (3)
C017—N00J—C01S—C01D	5 (3)	C029—C00X—C01X—C016	6 (3)
C018—C01H—C01U—N00S	−2 (3)	C02B—O00W—C01Y—C01P	178 (3)
C018—C01Q—C01V—N00S	6 (4)	C02B—O00W—C01Y—C01T	−1 (4)
C019—O1—C01M—C01I	−5 (3)	C15—N00R—C016—C01X	3 (4)
C019—C01E—C01O—O00O	175 (3)	Zn—N00R—C016—C01X	173.8 (18)
C019—C01E—C01O—C02A	16 (4)	Zn—N00R—C15—C029	−179 (2)
C019—C01K—C020—C02A	1 (4)	Zn^iii—N00S—C01U—C01H	178.7 (18)
C019—C01K—C025—O	−178 (2)	Zn^iii—N00S—C01V—C01Q	−179 (2)
C019—C01K—C025—C01I	4 (3)	C2—C3—C4—C5	40 (7)
C01A—C00Z—C01T—C01Y	6 (3)	C3—C2—C7—C6	54 (6)
C01A—C01I—C01M—O1	−178.9 (18)	C3—C4—C5—C6	−35 (7)
C01A—C01I—C025—O	2 (3)	C4—C5—C6—C7	40 (7)
C01A—C01I—C025—C01K	179.3 (19)	C5—C6—C7—C2	−50 (6)
C01B—N00A—C01C—N00C	8 (3)	C7—C2—C3—C4	−49 (6)
C01B—N00A—C01C—C018	−175.0 (17)	Zn1—N00J—C017—C00P	161.6 (14)
C01B—N00F—C00V—N00C	2 (3)	Zn1—N00J—C01S—C01D	−156.8 (15)
C01B—N00F—C00V—C00U	175.3 (17)	Zn1—N00N—C011—C01G	−144.6 (17)
C01B—C00Q—C00Y—C014	177.4 (17)	Zn1—N00N—C01L—C022	146 (2)

Symmetry codes: (i) x−1/2, −y+5/2, z−1/2; (ii) x, −y+3, z−1/2; (iii) x, −y+3, z+1/2; (iv) x+1/2, −y+5/2, z+1/2.

(alpha_cyc_zni2)

Crystal data

C36H24I6N12Zn3·4.5(C6H12)	F(000) = 7584
Mr = 1960.88	Dx = 1.713 Mg m^−3
Monoclinic, C2/c	Cu Kα radiation, λ = 1.54184 Å
a = 34.5713 (5) Å	Cell parameters from 20764 reflections
b = 15.1587 (3) Å	θ = 4.3–73.5°
c = 29.5198 (5) Å	µ = 20.57 mm^−1
β = 100.6492 (14)°	T = 100 K
V = 15203.5 (4) Å^3	Block, clear colourless
Z = 8	0.25 × 0.19 × 0.12 mm

Data collection

SuperNova, TitanS2 diffractometer	15078 independent reflections
Radiation source: micro-focus sealed X-ray tube	13117 reflections with I > 2σ(I)
Detector resolution: 4.2047 pixels mm^-1	Rint = 0.075
ω scans	θmax = 73.9°, θmin = 4.3°
Absorption correction: gaussian CrysAlisPro 1.171.41.47a (Rigaku Oxford Diffraction, 2019) Numerical absorption correction based on gaussian integration over a multifaceted crystal model Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.	h = −43→40
Tmin = 0.583, Tmax = 1.000	k = −17→18
43747 measured reflections	l = −36→35

Refinement

Refinement on F^2	320 restraints
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.094	H-atom parameters constrained
wR(F^2) = 0.251	w = 1/[σ^2(Fo^2) + (0.101P)^2 + 756.1912P] where P = (Fo^2 + 2Fc^2)/3
S = 1.09	(Δ/σ)max = 0.001
15078 reflections	Δρmax = 3.21 e Å^−3
707 parameters	Δρmin = −2.38 e Å^−3

Special details

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

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

	x	y	z	Uiso*/Ueq	Occ. (<1)
I1	0.38394 (2)	1.23758 (5)	0.44769 (3)	0.03208 (19)
I2	0.47265 (2)	1.15690 (6)	0.35908 (3)	0.0364 (2)
I3	0.62004 (3)	0.26045 (5)	0.56964 (3)	0.0441 (2)
I4	0.65927 (3)	0.44871 (7)	0.46504 (3)	0.0465 (2)
I5	0.26623 (7)	0.72391 (11)	0.69703 (10)	0.0570 (6)	0.783 (5)
I6	0.37210 (7)	0.65662 (11)	0.80416 (7)	0.0506 (5)	0.783 (5)
Zn7	0.42028 (4)	1.12656 (10)	0.40673 (5)	0.0249 (3)
Zn8	0.63538 (4)	0.41046 (10)	0.53860 (5)	0.0293 (3)
Zn9	0.32796 (9)	0.63362 (19)	0.72581 (11)	0.0333 (7)	0.783 (5)
N25	0.5869 (3)	0.4880 (6)	0.5411 (4)	0.0300 (12)
N39	0.3161 (3)	0.1770 (6)	0.7526 (3)	0.0246 (11)
N15	0.4694 (3)	0.6422 (6)	0.5821 (3)	0.0243 (11)
N43	0.3773 (3)	−0.0517 (6)	0.8638 (3)	0.0268 (19)
N11	0.4352 (3)	0.7772 (6)	0.5606 (3)	0.0243 (11)
N31	0.4414 (3)	1.0265 (6)	0.4532 (4)	0.0300 (12)
N37	0.2661 (3)	0.1851 (6)	0.6855 (3)	0.0246 (11)
N13	0.4881 (3)	0.7321 (6)	0.5237 (3)	0.0243 (11)
N35	0.2799 (3)	0.0493 (6)	0.7247 (3)	0.0246 (11)
N55	0.1756 (3)	−0.0310 (7)	0.5904 (4)	0.032 (2)
C14	0.4912 (3)	0.6616 (7)	0.5513 (4)	0.0243 (10)
N19	0.3622 (3)	0.6486 (6)	0.6759 (4)	0.0300 (12)
C28	0.4547 (3)	0.8742 (7)	0.5052 (4)	0.0243 (10)
C33	0.4760 (3)	0.8919 (8)	0.4712 (4)	0.025 (2)
H33	0.495530	0.851628	0.465243	0.030*
C12	0.4595 (3)	0.7893 (7)	0.5314 (4)	0.0243 (10)
N49	0.3128 (3)	0.5003 (6)	0.7196 (4)	0.036 (2)
C38	0.2938 (3)	0.2215 (7)	0.7178 (4)	0.023 (2)
C16	0.4138 (4)	0.6838 (8)	0.6168 (4)	0.034 (2)
C32	0.4689 (3)	0.9684 (7)	0.4458 (4)	0.024 (2)
H32	0.483713	0.980245	0.422412	0.029*
C30	0.4219 (3)	1.0116 (8)	0.4878 (4)	0.028 (2)
H30	0.403715	1.054545	0.494476	0.033*
C29	0.4275 (3)	0.9355 (8)	0.5137 (4)	0.029 (2)
H29	0.412662	0.925430	0.537355	0.034*
C21	0.3795 (4)	0.7307 (8)	0.6136 (5)	0.036 (2)
H21	0.373546	0.776492	0.591436	0.043*
C23	0.5368 (3)	0.5891 (7)	0.5063 (4)	0.025 (2)
H23	0.524371	0.619909	0.479552	0.030*
C24	0.5678 (3)	0.5325 (7)	0.5037 (4)	0.027 (2)
H24	0.575859	0.524655	0.474921	0.032*
C45	0.3255 (4)	−0.0491 (8)	0.7976 (4)	0.0320 (13)
H45	0.306376	−0.080324	0.776263	0.038*
C44	0.3498 (4)	−0.0936 (8)	0.8336 (4)	0.0320 (13)
H44	0.346729	−0.155447	0.836676	0.038*
C22	0.5239 (3)	0.6012 (7)	0.5471 (4)	0.025 (2)
C40	0.3299 (3)	0.0403 (7)	0.7936 (4)	0.022 (2)
C34	0.3077 (3)	0.0920 (7)	0.7553 (4)	0.022 (2)
C36	0.2609 (3)	0.1002 (7)	0.6904 (4)	0.024 (2)
C10	0.4412 (3)	0.7021 (7)	0.5854 (4)	0.0243 (10)
C27	0.5433 (4)	0.5525 (9)	0.5856 (4)	0.034 (3)
H27	0.534838	0.556368	0.614446	0.041*
C26	0.5738 (4)	0.5008 (10)	0.5807 (4)	0.041 (3)
H26	0.587157	0.470987	0.607349	0.049*
C46	0.2998 (3)	0.3183 (7)	0.7175 (4)	0.027 (2)
C56	0.2002 (4)	−0.0774 (9)	0.6214 (5)	0.039 (3)
H56	0.198522	−0.139930	0.620911	0.047*
C52	0.2313 (3)	0.0533 (7)	0.6547 (4)	0.026 (2)
C20	0.3536 (4)	0.7114 (8)	0.6426 (5)	0.037 (3)
H20	0.329375	0.742401	0.639281	0.045*
C51	0.2822 (4)	0.3724 (8)	0.6814 (5)	0.036 (3)
H51	0.265382	0.347962	0.655397	0.044*
C54	0.1785 (4)	0.0575 (8)	0.5907 (4)	0.034 (3)
H54	0.161692	0.090606	0.567754	0.041*
C53	0.2053 (4)	0.1014 (8)	0.6234 (4)	0.031 (2)
H53	0.205717	0.164012	0.624260	0.038*
C50	0.2894 (4)	0.4602 (9)	0.6839 (6)	0.044 (3)
H50	0.277287	0.495838	0.658761	0.053*
C41	0.3566 (4)	0.0833 (8)	0.8273 (4)	0.0320 (13)
H41	0.359020	0.145662	0.826649	0.038*
C47	0.3240 (5)	0.3591 (9)	0.7547 (5)	0.045 (3)
H47	0.336341	0.324710	0.780152	0.054*
C57	0.2286 (4)	−0.0365 (9)	0.6547 (4)	0.036 (3)
H57	0.245637	−0.070607	0.676875	0.044*
C48	0.3300 (4)	0.4471 (9)	0.7547 (5)	0.043 (3)
H48	0.346974	0.472936	0.780208	0.051*
C42	0.3795 (4)	0.0347 (8)	0.8616 (4)	0.0320 (13)
H42	0.397672	0.064803	0.884491	0.038*
C17	0.4219 (5)	0.6200 (11)	0.6515 (6)	0.053 (3)
H17	0.445727	0.587401	0.655476	0.063*
C61	0.5328 (6)	0.2202 (17)	0.6510 (8)	0.078 (5)
H61A	0.556542	0.197978	0.640367	0.094*
H61B	0.509411	0.197782	0.629612	0.094*
C18	0.3957 (5)	0.6051 (11)	0.6792 (7)	0.059 (4)
H18	0.401653	0.561051	0.702271	0.071*
C70	0.3733 (6)	0.2023 (18)	0.5917 (7)	0.078 (5)
H70A	0.367042	0.138786	0.593320	0.094*
H70B	0.357482	0.226637	0.563090	0.094*
C69	0.4168 (6)	0.2133 (18)	0.5906 (7)	0.081 (5)
H69A	0.432670	0.184452	0.617973	0.097*
H69B	0.422974	0.184444	0.562720	0.097*
C71	0.3629 (6)	0.2501 (16)	0.6334 (7)	0.072 (5)
H71A	0.334323	0.243871	0.632879	0.087*
H71B	0.376982	0.221462	0.661931	0.087*
C68	0.4269 (6)	0.3075 (17)	0.5904 (7)	0.078 (5)
H68A	0.413049	0.334253	0.561267	0.093*
H68B	0.455572	0.313281	0.591038	0.093*
C62	0.5324 (7)	0.1850 (19)	0.6995 (8)	0.087 (5)
H62A	0.507362	0.201963	0.708882	0.104*
H62B	0.533830	0.119826	0.699254	0.104*
C60	0.5327 (7)	0.3202 (18)	0.6499 (7)	0.082 (5)
H60A	0.507531	0.342546	0.656709	0.098*
H60B	0.535176	0.340761	0.618691	0.098*
C59	0.5671 (8)	0.357 (2)	0.6855 (8)	0.098 (6)
H59A	0.592278	0.337958	0.677109	0.117*
H59B	0.566203	0.421979	0.684861	0.117*
C76	0.3730 (8)	0.915 (2)	0.6997 (9)	0.098 (6)
H76A	0.378105	0.852956	0.692843	0.117*
H76B	0.347371	0.918285	0.709971	0.117*
C82	0.1836 (7)	0.5122 (19)	0.5419 (10)	0.093 (6)
H82A	0.161357	0.547471	0.549121	0.112*
H82B	0.181196	0.451692	0.553741	0.112*
C67	0.4163 (6)	0.3588 (17)	0.6310 (8)	0.079 (5)
H67A	0.421209	0.422390	0.626964	0.095*
H67B	0.433421	0.339079	0.659856	0.095*
C81	0.1808 (7)	0.5087 (19)	0.4899 (10)	0.096 (6)
H81A	0.154840	0.485150	0.474924	0.115*
H81B	0.201549	0.469683	0.481984	0.115*
C72	0.3732 (6)	0.3452 (16)	0.6348 (8)	0.075 (5)
H72A	0.368413	0.371092	0.664087	0.090*
H72B	0.356023	0.376035	0.609102	0.090*
C83	0.2206 (8)	0.5509 (19)	0.5652 (11)	0.103 (6)
H83A	0.242738	0.512781	0.560581	0.124*
H83B	0.220661	0.554373	0.598761	0.124*
C58	0.5656 (8)	0.325 (2)	0.7340 (8)	0.097 (6)
H58A	0.541071	0.345726	0.743384	0.117*
H58B	0.588251	0.348580	0.756052	0.117*
C63	0.5668 (7)	0.2212 (19)	0.7346 (8)	0.093 (6)
H63A	0.591950	0.200454	0.726835	0.111*
H63B	0.565122	0.199279	0.765737	0.111*
C74	0.4107 (10)	0.973 (2)	0.6415 (11)	0.114 (7)
H74A	0.420050	0.913798	0.634842	0.136*
H74B	0.407488	1.009089	0.612998	0.136*
C80	0.1861 (8)	0.602 (2)	0.4733 (12)	0.114 (7)
H80A	0.183983	0.601927	0.439364	0.136*
H80B	0.164626	0.639994	0.480553	0.136*
C73	0.4378 (10)	1.014 (2)	0.6775 (11)	0.113 (7)
H73A	0.426755	1.071443	0.685054	0.135*
H73B	0.462535	1.026250	0.666348	0.135*
C78	0.4469 (10)	0.960 (2)	0.7203 (12)	0.121 (7)
H78A	0.466364	0.989928	0.744031	0.145*
H78B	0.457631	0.901563	0.713659	0.145*
C77	0.4051 (9)	0.948 (2)	0.7382 (11)	0.116 (7)
H77A	0.408517	0.904727	0.763907	0.140*
H77B	0.397120	1.004741	0.749823	0.140*
C84	0.2262 (9)	0.647 (2)	0.5458 (12)	0.115 (7)
H84A	0.205611	0.687368	0.552953	0.138*
H84B	0.252261	0.671180	0.560181	0.138*
C75	0.3712 (10)	0.967 (2)	0.6588 (11)	0.119 (7)
H75A	0.362300	1.027106	0.664782	0.142*
H75B	0.351142	0.940711	0.634125	0.142*
C79	0.2234 (9)	0.640 (2)	0.4940 (12)	0.121 (7)
H79A	0.226049	0.699689	0.480973	0.145*
H79B	0.245072	0.602965	0.487136	0.145*
I6A	0.3558 (3)	0.6752 (4)	0.7912 (2)	0.0502 (7)	0.217 (5)
Zn9A	0.3156 (4)	0.6358 (9)	0.7116 (5)	0.0333 (7)	0.217 (5)
I5A	0.2534 (2)	0.7130 (5)	0.6758 (3)	0.0566 (8)	0.217 (5)
C	0.2661 (6)	0.3102 (14)	0.5381 (6)	0.067 (4)
HA	0.242128	0.338852	0.545121	0.080*
HB	0.289096	0.334446	0.559461	0.080*
C1	0.2698 (6)	0.3309 (15)	0.4893 (6)	0.066 (4)
H1A	0.295369	0.308594	0.483511	0.080*
H1B	0.269386	0.395670	0.484874	0.080*
C2	0.2363 (6)	0.2891 (15)	0.4544 (7)	0.071 (5)
H2A	0.211011	0.316815	0.457494	0.085*
H2B	0.240776	0.300519	0.422695	0.085*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
I1	0.0402 (4)	0.0195 (4)	0.0353 (4)	0.0059 (3)	0.0037 (3)	−0.0017 (3)
I2	0.0390 (4)	0.0404 (5)	0.0298 (4)	−0.0099 (3)	0.0068 (3)	−0.0014 (3)
I3	0.0419 (4)	0.0218 (4)	0.0604 (6)	−0.0014 (3)	−0.0116 (4)	0.0007 (3)
I4	0.0386 (4)	0.0634 (6)	0.0377 (4)	0.0004 (4)	0.0076 (3)	−0.0130 (4)
I5	0.0594 (11)	0.0324 (7)	0.0926 (16)	0.0210 (7)	0.0491 (11)	0.0281 (9)
I6	0.0775 (13)	0.0306 (7)	0.0463 (9)	−0.0142 (8)	0.0183 (8)	−0.0096 (6)
Zn7	0.0272 (7)	0.0197 (7)	0.0254 (7)	−0.0005 (6)	−0.0017 (5)	−0.0003 (5)
Zn8	0.0251 (7)	0.0238 (8)	0.0354 (8)	0.0055 (6)	−0.0040 (6)	−0.0055 (6)
Zn9	0.0421 (18)	0.0167 (8)	0.0465 (19)	0.0004 (12)	0.0223 (12)	0.0035 (12)
N25	0.034 (3)	0.016 (3)	0.041 (3)	0.000 (2)	0.010 (2)	0.002 (2)
N39	0.024 (2)	0.020 (3)	0.027 (3)	0.001 (2)	−0.002 (2)	0.000 (2)
N15	0.026 (3)	0.018 (3)	0.029 (3)	0.002 (2)	0.004 (2)	−0.001 (2)
N43	0.031 (5)	0.020 (5)	0.029 (5)	−0.003 (4)	0.002 (4)	−0.003 (4)
N11	0.026 (3)	0.018 (3)	0.029 (3)	0.002 (2)	0.004 (2)	−0.001 (2)
N31	0.034 (3)	0.016 (3)	0.041 (3)	0.000 (2)	0.010 (2)	0.002 (2)
N37	0.024 (2)	0.020 (3)	0.027 (3)	0.001 (2)	−0.002 (2)	0.000 (2)
N13	0.026 (3)	0.018 (3)	0.029 (3)	0.002 (2)	0.004 (2)	−0.001 (2)
N35	0.024 (2)	0.020 (3)	0.027 (3)	0.001 (2)	−0.002 (2)	0.000 (2)
N55	0.029 (5)	0.026 (5)	0.039 (6)	0.007 (4)	−0.002 (4)	0.001 (4)
C14	0.027 (2)	0.018 (2)	0.027 (2)	−0.0029 (19)	0.0025 (18)	−0.0023 (18)
N19	0.034 (3)	0.016 (3)	0.041 (3)	0.000 (2)	0.010 (2)	0.002 (2)
C28	0.027 (2)	0.018 (2)	0.027 (2)	−0.0029 (19)	0.0025 (18)	−0.0023 (18)
C33	0.023 (5)	0.025 (5)	0.026 (5)	0.001 (4)	0.004 (4)	−0.003 (4)
C12	0.027 (2)	0.018 (2)	0.027 (2)	−0.0029 (19)	0.0025 (18)	−0.0023 (18)
N49	0.043 (6)	0.015 (5)	0.057 (7)	−0.001 (4)	0.021 (5)	0.003 (4)
C38	0.019 (5)	0.026 (6)	0.024 (5)	0.004 (4)	0.002 (4)	0.002 (4)
C16	0.039 (5)	0.026 (4)	0.038 (5)	0.002 (4)	0.015 (4)	0.004 (4)
C32	0.025 (5)	0.020 (5)	0.027 (5)	−0.005 (4)	0.006 (4)	−0.003 (4)
C30	0.029 (5)	0.024 (5)	0.032 (5)	0.000 (4)	0.009 (4)	−0.002 (4)
C29	0.030 (5)	0.022 (5)	0.037 (6)	0.004 (4)	0.012 (4)	0.004 (4)
C21	0.041 (5)	0.026 (5)	0.042 (5)	0.004 (4)	0.011 (4)	0.001 (4)
C23	0.028 (5)	0.016 (5)	0.030 (6)	0.002 (4)	0.002 (4)	0.004 (4)
C24	0.030 (5)	0.023 (6)	0.026 (5)	0.001 (5)	0.002 (4)	−0.002 (4)
C45	0.036 (3)	0.021 (3)	0.033 (3)	−0.003 (2)	−0.010 (2)	0.002 (2)
C44	0.036 (3)	0.021 (3)	0.033 (3)	−0.003 (2)	−0.010 (2)	0.002 (2)
C22	0.023 (4)	0.023 (5)	0.027 (5)	0.002 (4)	0.003 (4)	0.001 (4)
C40	0.020 (4)	0.018 (5)	0.027 (5)	0.002 (4)	0.000 (4)	0.001 (4)
C34	0.022 (4)	0.015 (5)	0.028 (5)	0.001 (4)	0.000 (4)	0.000 (4)
C36	0.022 (5)	0.021 (5)	0.026 (5)	0.002 (4)	−0.001 (4)	0.000 (4)
C10	0.027 (2)	0.018 (2)	0.027 (2)	−0.0029 (19)	0.0025 (18)	−0.0023 (18)
C27	0.040 (6)	0.040 (7)	0.021 (5)	0.019 (6)	0.004 (5)	0.012 (5)
C26	0.047 (7)	0.044 (8)	0.029 (6)	0.010 (6)	−0.001 (5)	0.007 (5)
C46	0.029 (5)	0.019 (5)	0.032 (6)	−0.002 (4)	0.006 (4)	0.005 (4)
C56	0.039 (7)	0.027 (6)	0.041 (7)	0.000 (5)	−0.018 (5)	−0.001 (5)
C52	0.029 (5)	0.018 (5)	0.027 (5)	−0.003 (4)	−0.003 (4)	0.001 (4)
C20	0.047 (6)	0.019 (5)	0.048 (6)	−0.001 (5)	0.015 (5)	0.000 (5)
C51	0.034 (6)	0.023 (6)	0.049 (7)	0.003 (5)	0.000 (5)	0.008 (5)
C54	0.030 (6)	0.031 (7)	0.036 (6)	0.011 (5)	−0.006 (5)	−0.001 (5)
C53	0.039 (6)	0.017 (5)	0.036 (6)	0.003 (5)	0.000 (5)	−0.001 (4)
C50	0.046 (8)	0.025 (7)	0.063 (9)	0.009 (6)	0.012 (7)	0.014 (6)
C41	0.036 (3)	0.021 (3)	0.033 (3)	−0.003 (2)	−0.010 (2)	0.002 (2)
C47	0.056 (8)	0.027 (7)	0.044 (8)	−0.001 (6)	−0.011 (6)	0.003 (5)
C57	0.030 (6)	0.037 (7)	0.034 (6)	0.000 (5)	−0.016 (5)	−0.002 (5)
C48	0.052 (8)	0.024 (6)	0.049 (8)	−0.010 (6)	0.000 (6)	0.002 (5)
C42	0.036 (3)	0.021 (3)	0.033 (3)	−0.003 (2)	−0.010 (2)	0.002 (2)
C17	0.061 (6)	0.045 (6)	0.060 (6)	0.015 (5)	0.032 (5)	0.016 (5)
C61	0.062 (9)	0.106 (12)	0.067 (10)	0.001 (10)	0.012 (8)	0.001 (10)
C18	0.070 (8)	0.047 (7)	0.071 (8)	0.019 (7)	0.039 (7)	0.022 (6)
C70	0.065 (9)	0.118 (13)	0.050 (8)	0.008 (10)	0.008 (7)	−0.001 (9)
C69	0.070 (10)	0.124 (13)	0.052 (8)	0.009 (10)	0.020 (8)	0.002 (9)
C71	0.060 (9)	0.107 (12)	0.049 (8)	0.004 (9)	0.006 (7)	0.005 (9)
C68	0.066 (9)	0.116 (13)	0.053 (8)	−0.010 (10)	0.017 (8)	0.016 (9)
C62	0.073 (10)	0.115 (13)	0.071 (10)	0.000 (10)	0.009 (9)	0.020 (10)
C60	0.069 (10)	0.120 (13)	0.055 (9)	−0.025 (10)	0.006 (8)	0.004 (10)
C59	0.091 (11)	0.141 (14)	0.057 (10)	−0.033 (11)	0.004 (9)	0.012 (10)
C76	0.108 (11)	0.118 (12)	0.077 (10)	−0.013 (10)	0.043 (9)	−0.029 (9)
C82	0.068 (10)	0.101 (13)	0.110 (13)	0.000 (10)	0.017 (10)	0.001 (12)
C67	0.071 (10)	0.100 (12)	0.068 (10)	−0.015 (10)	0.017 (8)	0.003 (9)
C81	0.065 (10)	0.115 (14)	0.103 (13)	0.003 (11)	0.005 (10)	0.006 (12)
C72	0.068 (9)	0.094 (11)	0.066 (9)	−0.005 (9)	0.018 (8)	0.003 (9)
C83	0.078 (11)	0.106 (14)	0.120 (14)	0.001 (11)	0.007 (11)	0.005 (12)
C58	0.092 (11)	0.148 (15)	0.053 (9)	−0.025 (12)	0.016 (9)	0.014 (11)
C63	0.083 (11)	0.134 (14)	0.058 (10)	−0.001 (11)	0.008 (9)	0.020 (10)
C74	0.120 (12)	0.126 (12)	0.099 (11)	−0.004 (11)	0.031 (10)	−0.002 (10)
C80	0.082 (12)	0.125 (15)	0.123 (15)	−0.008 (12)	−0.009 (12)	0.020 (13)
C73	0.121 (12)	0.124 (12)	0.100 (11)	−0.013 (11)	0.038 (10)	−0.008 (10)
C78	0.110 (12)	0.142 (13)	0.112 (12)	0.007 (11)	0.024 (10)	−0.003 (11)
C77	0.111 (12)	0.145 (13)	0.096 (11)	0.006 (11)	0.026 (10)	−0.003 (11)
C84	0.085 (12)	0.110 (14)	0.140 (15)	−0.023 (12)	−0.003 (13)	0.004 (14)
C75	0.123 (12)	0.131 (12)	0.105 (11)	−0.011 (11)	0.027 (10)	−0.004 (11)
C79	0.086 (12)	0.125 (15)	0.141 (15)	−0.031 (12)	−0.006 (13)	0.024 (14)
I6A	0.0777 (17)	0.0306 (12)	0.0455 (13)	−0.0149 (12)	0.0196 (12)	−0.0095 (11)
Zn9A	0.0421 (18)	0.0167 (8)	0.0465 (19)	0.0004 (12)	0.0223 (12)	0.0035 (12)
I5A	0.0585 (15)	0.0313 (11)	0.0933 (19)	0.0219 (11)	0.0483 (14)	0.0288 (14)
C	0.060 (9)	0.086 (12)	0.052 (9)	0.000 (9)	0.005 (7)	−0.003 (8)
C1	0.059 (9)	0.085 (11)	0.053 (8)	−0.005 (8)	0.006 (7)	−0.006 (8)
C2	0.061 (10)	0.096 (13)	0.053 (9)	−0.010 (10)	0.003 (8)	0.004 (9)

Geometric parameters (Å, º)

I1—Zn7	2.5364 (17)	C42—H42	0.9500
I2—Zn7	2.5316 (17)	C17—H17	0.9500
I3—Zn8	2.5439 (18)	C17—C18	1.35 (2)
I4—Zn8	2.5290 (19)	C61—H61A	0.9900
I5—Zn9	2.546 (3)	C61—H61B	0.9900
I6—Zn9	2.548 (3)	C61—C62	1.53 (3)
Zn7—N43^i	2.100 (10)	C61—C60	1.52 (3)
Zn7—N31	2.084 (10)	C18—H18	0.9500
Zn8—N25	2.060 (10)	C70—H70A	0.9900
Zn8—N55^ii	2.067 (11)	C70—H70B	0.9900
Zn9—N19	2.067 (11)	C70—C69	1.52 (3)
Zn9—N49	2.088 (10)	C70—C71	1.53 (3)
N25—C24	1.357 (15)	C69—H69A	0.9900
N25—C26	1.344 (17)	C69—H69B	0.9900
N39—C38	1.345 (14)	C69—C68	1.47 (3)
N39—C34	1.327 (14)	C71—H71A	0.9900
N15—C14	1.316 (14)	C71—H71B	0.9900
N15—C10	1.350 (15)	C71—C72	1.48 (3)
N43—C44	1.335 (15)	C68—H68A	0.9900
N43—C42	1.315 (15)	C68—H68B	0.9900
N11—C12	1.321 (15)	C68—C67	1.53 (3)
N11—C10	1.350 (14)	C62—H62A	0.9900
N31—C32	1.344 (15)	C62—H62B	0.9900
N31—C30	1.341 (15)	C62—C63	1.53 (3)
N37—C38	1.338 (14)	C60—H60A	0.9900
N37—C36	1.310 (15)	C60—H60B	0.9900
N13—C14	1.337 (14)	C60—C59	1.54 (3)
N13—C12	1.366 (14)	C59—H59A	0.9900
N35—C34	1.354 (14)	C59—H59B	0.9900
N35—C36	1.345 (14)	C59—C58	1.52 (3)
N55—C56	1.330 (16)	C76—H76A	0.9900
N55—C54	1.346 (17)	C76—H76B	0.9900
C14—C22	1.479 (15)	C76—C77	1.51 (4)
N19—C20	1.361 (17)	C76—C75	1.43 (4)
N19—C18	1.320 (19)	C82—H82A	0.9900
N19—Zn9A	2.093 (16)	C82—H82B	0.9900
C28—C33	1.377 (15)	C82—C81	1.52 (4)
C28—C12	1.495 (15)	C82—C83	1.46 (4)
C28—C29	1.380 (16)	C67—H67A	0.9900
C33—H33	0.9500	C67—H67B	0.9900
C33—C32	1.377 (16)	C67—C72	1.53 (3)
N49—C50	1.35 (2)	C81—H81A	0.9900
N49—C48	1.359 (18)	C81—H81B	0.9900
N49—Zn9A	2.072 (16)	C81—C80	1.53 (4)
C38—C46	1.483 (16)	C72—H72A	0.9900
C16—C21	1.370 (18)	C72—H72B	0.9900
C16—C10	1.468 (16)	C83—H83A	0.9900
C16—C17	1.399 (19)	C83—H83B	0.9900
C32—H32	0.9500	C83—C84	1.60 (4)
C30—H30	0.9500	C58—H58A	0.9900
C30—C29	1.379 (16)	C58—H58B	0.9900
C29—H29	0.9500	C58—C63	1.57 (4)
C21—H21	0.9500	C63—H63A	0.9900
C21—C20	1.379 (18)	C63—H63B	0.9900
C23—H23	0.9500	C74—H74A	0.9900
C23—C24	1.385 (16)	C74—H74B	0.9900
C23—C22	1.370 (16)	C74—C73	1.42 (4)
C24—H24	0.9500	C74—C75	1.55 (4)
C45—H45	0.9500	C80—H80A	0.9900
C45—C44	1.401 (16)	C80—H80B	0.9900
C45—C40	1.371 (16)	C80—C79	1.44 (4)
C44—H44	0.9500	C73—H73A	0.9900
C22—C27	1.417 (15)	C73—H73B	0.9900
C40—C34	1.471 (14)	C73—C78	1.49 (4)
C40—C41	1.387 (15)	C78—H78A	0.9900
C36—C52	1.506 (15)	C78—H78B	0.9900
C27—H27	0.9500	C78—C77	1.64 (4)
C27—C26	1.343 (18)	C77—H77A	0.9900
C26—H26	0.9500	C77—H77B	0.9900
C46—C51	1.391 (17)	C84—H84A	0.9900
C46—C47	1.395 (18)	C84—H84B	0.9900
C56—H56	0.9500	C84—C79	1.52 (4)
C56—C57	1.397 (16)	C75—H75A	0.9900
C52—C53	1.373 (16)	C75—H75B	0.9900
C52—C57	1.365 (17)	C79—H79A	0.9900
C20—H20	0.9500	C79—H79B	0.9900
C51—H51	0.9500	I6A—Zn9A	2.571 (14)
C51—C50	1.353 (19)	Zn9A—I5A	2.503 (13)
C54—H54	0.9500	C—HA	0.9900
C54—C53	1.379 (17)	C—HB	0.9900
C53—H53	0.9500	C—C1	1.50 (3)
C50—H50	0.9500	C—C2^iii	1.53 (3)
C41—H41	0.9500	C1—H1A	0.9900
C41—C42	1.379 (16)	C1—H1B	0.9900
C47—H47	0.9500	C1—C2	1.54 (3)
C47—C48	1.350 (19)	C2—H2A	0.9900
C57—H57	0.9500	C2—H2B	0.9900
C48—H48	0.9500
I2—Zn7—I1	127.76 (6)	C69—C70—H70A	109.6
N43^i—Zn7—I1	106.7 (3)	C69—C70—H70B	109.6
N43^i—Zn7—I2	105.2 (3)	C69—C70—C71	110.3 (19)
N31—Zn7—I1	108.2 (3)	C71—C70—H70A	109.6
N31—Zn7—I2	107.4 (3)	C71—C70—H70B	109.6
N31—Zn7—N43^i	97.3 (4)	C70—C69—H69A	109.6
I4—Zn8—I3	129.58 (7)	C70—C69—H69B	109.6
N25—Zn8—I3	105.8 (3)	H69A—C69—H69B	108.1
N25—Zn8—I4	107.3 (3)	C68—C69—C70	110 (2)
N25—Zn8—N55^ii	99.7 (4)	C68—C69—H69A	109.6
N55^ii—Zn8—I3	105.9 (3)	C68—C69—H69B	109.6
N55^ii—Zn8—I4	104.8 (3)	C70—C71—H71A	109.0
I5—Zn9—I6	123.63 (13)	C70—C71—H71B	109.0
N19—Zn9—I5	105.0 (3)	H71A—C71—H71B	107.8
N19—Zn9—I6	107.8 (3)	C72—C71—C70	113.1 (19)
N19—Zn9—N49	102.2 (4)	C72—C71—H71A	109.0
N49—Zn9—I5	108.0 (3)	C72—C71—H71B	109.0
N49—Zn9—I6	108.1 (4)	C69—C68—H68A	108.9
C24—N25—Zn8	122.1 (8)	C69—C68—H68B	108.9
C26—N25—Zn8	121.5 (9)	C69—C68—C67	113.4 (17)
C26—N25—C24	116.3 (10)	H68A—C68—H68B	107.7
C34—N39—C38	115.6 (9)	C67—C68—H68A	108.9
C14—N15—C10	114.4 (9)	C67—C68—H68B	108.9
C44—N43—Zn7^iv	118.9 (8)	C61—C62—H62A	109.3
C42—N43—Zn7^iv	121.7 (8)	C61—C62—H62B	109.3
C42—N43—C44	118.8 (10)	H62A—C62—H62B	108.0
C12—N11—C10	114.8 (9)	C63—C62—C61	112 (2)
C32—N31—Zn7	122.8 (8)	C63—C62—H62A	109.3
C30—N31—Zn7	117.4 (8)	C63—C62—H62B	109.3
C30—N31—C32	118.9 (10)	C61—C60—H60A	109.6
C36—N37—C38	115.0 (9)	C61—C60—H60B	109.6
C14—N13—C12	112.6 (9)	C61—C60—C59	110 (2)
C36—N35—C34	114.5 (9)	H60A—C60—H60B	108.1
C56—N55—Zn8^v	122.7 (9)	C59—C60—H60A	109.6
C56—N55—C54	119.0 (11)	C59—C60—H60B	109.6
C54—N55—Zn8^v	118.1 (8)	C60—C59—H59A	109.2
N15—C14—N13	127.5 (10)	C60—C59—H59B	109.2
N15—C14—C22	117.6 (10)	H59A—C59—H59B	107.9
N13—C14—C22	114.8 (10)	C58—C59—C60	112 (2)
C20—N19—Zn9	120.9 (8)	C58—C59—H59A	109.2
C20—N19—Zn9A	110.0 (9)	C58—C59—H59B	109.2
C18—N19—Zn9	120.2 (9)	H76A—C76—H76B	107.9
C18—N19—C20	118.3 (12)	C77—C76—H76A	109.3
C18—N19—Zn9A	131.6 (10)	C77—C76—H76B	109.3
C33—C28—C12	121.5 (10)	C75—C76—H76A	109.3
C33—C28—C29	118.5 (10)	C75—C76—H76B	109.3
C29—C28—C12	119.9 (10)	C75—C76—C77	112 (3)
C28—C33—H33	120.2	H82A—C82—H82B	107.9
C28—C33—C32	119.6 (10)	C81—C82—H82A	109.2
C32—C33—H33	120.2	C81—C82—H82B	109.2
N11—C12—N13	126.0 (10)	C83—C82—H82A	109.2
N11—C12—C28	115.7 (10)	C83—C82—H82B	109.2
N13—C12—C28	118.3 (10)	C83—C82—C81	112 (2)
C50—N49—Zn9	127.5 (9)	C68—C67—H67A	109.3
C50—N49—C48	116.3 (11)	C68—C67—H67B	109.3
C50—N49—Zn9A	113.1 (10)	C68—C67—C72	111.6 (19)
C48—N49—Zn9	116.1 (9)	H67A—C67—H67B	108.0
C48—N49—Zn9A	130.6 (10)	C72—C67—H67A	109.3
N39—C38—C46	116.1 (10)	C72—C67—H67B	109.3
N37—C38—N39	124.7 (10)	C82—C81—H81A	110.2
N37—C38—C46	119.1 (10)	C82—C81—H81B	110.2
C21—C16—C10	120.7 (11)	C82—C81—C80	108 (3)
C21—C16—C17	117.5 (12)	H81A—C81—H81B	108.5
C17—C16—C10	121.8 (12)	C80—C81—H81A	110.2
N31—C32—C33	121.6 (10)	C80—C81—H81B	110.2
N31—C32—H32	119.2	C71—C72—C67	111 (2)
C33—C32—H32	119.2	C71—C72—H72A	109.4
N31—C30—H30	119.1	C71—C72—H72B	109.4
N31—C30—C29	121.7 (11)	C67—C72—H72A	109.4
C29—C30—H30	119.1	C67—C72—H72B	109.4
C28—C29—H29	120.3	H72A—C72—H72B	108.0
C30—C29—C28	119.5 (11)	C82—C83—H83A	109.5
C30—C29—H29	120.3	C82—C83—H83B	109.5
C16—C21—H21	120.0	C82—C83—C84	111 (2)
C16—C21—C20	120.0 (12)	H83A—C83—H83B	108.1
C20—C21—H21	120.0	C84—C83—H83A	109.5
C24—C23—H23	119.6	C84—C83—H83B	109.5
C22—C23—H23	119.6	C59—C58—H58A	109.9
C22—C23—C24	120.8 (10)	C59—C58—H58B	109.9
N25—C24—C23	121.9 (11)	C59—C58—C63	109 (2)
N25—C24—H24	119.1	H58A—C58—H58B	108.3
C23—C24—H24	119.1	C63—C58—H58A	109.9
C44—C45—H45	120.7	C63—C58—H58B	109.9
C40—C45—H45	120.7	C62—C63—C58	110 (2)
C40—C45—C44	118.7 (11)	C62—C63—H63A	109.8
N43—C44—C45	122.1 (11)	C62—C63—H63B	109.8
N43—C44—H44	119.0	C58—C63—H63A	109.8
C45—C44—H44	119.0	C58—C63—H63B	109.8
C23—C22—C14	122.4 (10)	H63A—C63—H63B	108.2
C23—C22—C27	117.0 (10)	H74A—C74—H74B	108.7
C27—C22—C14	120.6 (10)	C73—C74—H74A	110.5
C45—C40—C34	122.8 (10)	C73—C74—H74B	110.5
C45—C40—C41	118.2 (10)	C73—C74—C75	106 (3)
C41—C40—C34	118.9 (10)	C75—C74—H74A	110.5
N39—C34—N35	124.1 (10)	C75—C74—H74B	110.5
N39—C34—C40	118.4 (9)	C81—C80—H80A	109.1
N35—C34—C40	117.6 (9)	C81—C80—H80B	109.1
N37—C36—N35	126.0 (10)	H80A—C80—H80B	107.8
N37—C36—C52	118.5 (9)	C79—C80—C81	113 (3)
N35—C36—C52	115.5 (10)	C79—C80—H80A	109.1
N15—C10—N11	124.6 (10)	C79—C80—H80B	109.1
N15—C10—C16	118.6 (10)	C74—C73—H73A	108.9
N11—C10—C16	116.7 (10)	C74—C73—H73B	108.9
C22—C27—H27	120.6	C74—C73—C78	113 (3)
C26—C27—C22	118.7 (11)	H73A—C73—H73B	107.7
C26—C27—H27	120.6	C78—C73—H73A	108.9
N25—C26—H26	117.4	C78—C73—H73B	108.9
C27—C26—N25	125.2 (12)	C73—C78—H78A	110.6
C27—C26—H26	117.4	C73—C78—H78B	110.6
C51—C46—C38	123.1 (11)	C73—C78—C77	106 (3)
C51—C46—C47	117.0 (11)	H78A—C78—H78B	108.7
C47—C46—C38	119.9 (11)	C77—C78—H78A	110.6
N55—C56—H56	119.1	C77—C78—H78B	110.6
N55—C56—C57	121.7 (12)	C76—C77—C78	111 (2)
C57—C56—H56	119.1	C76—C77—H77A	109.4
C53—C52—C36	119.8 (10)	C76—C77—H77B	109.4
C57—C52—C36	120.6 (10)	C78—C77—H77A	109.4
C57—C52—C53	119.5 (11)	C78—C77—H77B	109.4
N19—C20—C21	121.1 (12)	H77A—C77—H77B	108.0
N19—C20—H20	119.5	C83—C84—H84A	110.1
C21—C20—H20	119.5	C83—C84—H84B	110.1
C46—C51—H51	120.4	H84A—C84—H84B	108.4
C50—C51—C46	119.3 (13)	C79—C84—C83	108 (3)
C50—C51—H51	120.4	C79—C84—H84A	110.1
N55—C54—H54	119.2	C79—C84—H84B	110.1
N55—C54—C53	121.7 (11)	C76—C75—C74	114 (3)
C53—C54—H54	119.2	C76—C75—H75A	108.7
C52—C53—C54	119.1 (11)	C76—C75—H75B	108.7
C52—C53—H53	120.4	C74—C75—H75A	108.7
C54—C53—H53	120.4	C74—C75—H75B	108.7
N49—C50—C51	124.2 (13)	H75A—C75—H75B	107.6
N49—C50—H50	117.9	C80—C79—C84	110 (3)
C51—C50—H50	117.9	C80—C79—H79A	109.7
C40—C41—H41	120.3	C80—C79—H79B	109.7
C42—C41—C40	119.4 (11)	C84—C79—H79A	109.7
C42—C41—H41	120.3	C84—C79—H79B	109.7
C46—C47—H47	119.7	H79A—C79—H79B	108.2
C48—C47—C46	120.6 (13)	N19—Zn9A—I6A	95.8 (6)
C48—C47—H47	119.7	N19—Zn9A—I5A	115.2 (6)
C56—C57—H57	120.6	N49—Zn9A—N19	101.9 (7)
C52—C57—C56	118.8 (11)	N49—Zn9A—I6A	98.9 (6)
C52—C57—H57	120.6	N49—Zn9A—I5A	117.2 (7)
N49—C48—H48	118.7	I5A—Zn9A—I6A	123.7 (6)
C47—C48—N49	122.7 (13)	HA—C—HB	108.0
C47—C48—H48	118.7	C1—C—HA	109.4
N43—C42—C41	122.5 (11)	C1—C—HB	109.4
N43—C42—H42	118.8	C1—C—C2^iii	111.2 (17)
C41—C42—H42	118.8	C2^iii—C—HA	109.4
C16—C17—H17	120.2	C2^iii—C—HB	109.4
C18—C17—C16	119.6 (15)	C—C1—H1A	109.3
C18—C17—H17	120.2	C—C1—H1B	109.3
H61A—C61—H61B	108.0	C—C1—C2	111.7 (17)
C62—C61—H61A	109.3	H1A—C1—H1B	107.9
C62—C61—H61B	109.3	C2—C1—H1A	109.3
C60—C61—H61A	109.3	C2—C1—H1B	109.3
C60—C61—H61B	109.3	C^iii—C2—C1	111.3 (17)
C60—C61—C62	112 (2)	C^iii—C2—H2A	109.4
N19—C18—C17	123.4 (15)	C^iii—C2—H2B	109.4
N19—C18—H18	118.3	C1—C2—H2A	109.4
C17—C18—H18	118.3	C1—C2—H2B	109.4
H70A—C70—H70B	108.1	H2A—C2—H2B	108.0
Zn7^iv—N43—C44—C45	−166.2 (10)	C22—C27—C26—N25	−3 (2)
Zn7^iv—N43—C42—C41	166.2 (10)	C40—C45—C44—N43	−1 (2)
Zn7—N31—C32—C33	−165.2 (8)	C40—C41—C42—N43	0 (2)
Zn7—N31—C30—C29	164.9 (9)	C34—N39—C38—N37	−3.7 (16)
Zn8—N25—C24—C23	−175.7 (8)	C34—N39—C38—C46	173.1 (10)
Zn8—N25—C26—C27	177.7 (12)	C34—N35—C36—N37	−2.4 (16)
Zn8^v—N55—C56—C57	176.5 (11)	C34—N35—C36—C52	177.3 (10)
Zn8^v—N55—C54—C53	−178.3 (10)	C34—C40—C41—C42	−175.6 (11)
Zn9—N19—C20—C21	170.1 (10)	C36—N37—C38—N39	1.5 (16)
Zn9—N19—C18—C17	−171.1 (16)	C36—N37—C38—C46	−175.2 (10)
Zn9—N49—C50—C51	177.1 (11)	C36—N35—C34—N39	−0.1 (16)
Zn9—N49—C48—C47	−177.8 (13)	C36—N35—C34—C40	−179.5 (9)
N39—C38—C46—C51	172.9 (11)	C36—C52—C53—C54	179.4 (11)
N39—C38—C46—C47	−7.0 (17)	C36—C52—C57—C56	179.0 (12)
N15—C14—C22—C23	150.1 (11)	C10—N15—C14—N13	−0.3 (16)
N15—C14—C22—C27	−29.5 (16)	C10—N15—C14—C22	177.4 (9)
N31—C30—C29—C28	2.2 (18)	C10—N11—C12—N13	2.4 (16)
N37—C38—C46—C51	−10.1 (17)	C10—N11—C12—C28	−177.1 (9)
N37—C38—C46—C47	170.1 (12)	C10—C16—C21—C20	178.5 (12)
N37—C36—C52—C53	−12.4 (17)	C10—C16—C17—C18	−179.5 (16)
N37—C36—C52—C57	171.1 (12)	C26—N25—C24—C23	0.9 (17)
N13—C14—C22—C23	−31.9 (15)	C46—C51—C50—N49	0 (2)
N13—C14—C22—C27	148.5 (11)	C46—C47—C48—N49	1 (3)
N35—C36—C52—C53	167.8 (11)	C56—N55—C54—C53	−3 (2)
N35—C36—C52—C57	−8.7 (17)	C20—N19—C18—C17	0 (3)
N55—C56—C57—C52	−1 (2)	C51—C46—C47—C48	−1 (2)
N55—C54—C53—C52	4 (2)	C54—N55—C56—C57	1 (2)
C14—N15—C10—N11	−1.4 (16)	C53—C52—C57—C56	2 (2)
C14—N15—C10—C16	176.3 (10)	C50—N49—C48—C47	−1 (2)
C14—N13—C12—N11	−3.7 (16)	C41—C40—C34—N39	4.9 (16)
C14—N13—C12—C28	175.7 (9)	C41—C40—C34—N35	−175.7 (11)
C14—C22—C27—C26	−177.6 (12)	C47—C46—C51—C50	0 (2)
C28—C33—C32—N31	−0.2 (17)	C57—C52—C53—C54	−4.0 (19)
C33—C28—C12—N11	−174.8 (10)	C48—N49—C50—C51	1 (2)
C33—C28—C12—N13	5.7 (16)	C42—N43—C44—C45	5.0 (19)
C33—C28—C29—C30	1.0 (17)	C17—C16—C21—C20	−3 (2)
C12—N11—C10—N15	0.4 (16)	C17—C16—C10—N15	17.0 (19)
C12—N11—C10—C16	−177.3 (10)	C17—C16—C10—N11	−165.2 (13)
C12—N13—C14—N15	2.6 (16)	C61—C62—C63—C58	57 (3)
C12—N13—C14—C22	−175.2 (9)	C61—C60—C59—C58	−57 (3)
C12—C28—C33—C32	175.7 (10)	C18—N19—C20—C21	−1 (2)
C12—C28—C29—C30	−176.6 (11)	C70—C69—C68—C67	56 (2)
C38—N39—C34—N35	2.9 (16)	C70—C71—C72—C67	−53 (2)
C38—N39—C34—C40	−177.7 (10)	C69—C70—C71—C72	57 (3)
C38—N37—C36—N35	1.7 (16)	C69—C68—C67—C72	−53 (3)
C38—N37—C36—C52	−178.0 (10)	C71—C70—C69—C68	−57 (2)
C38—C46—C51—C50	−179.6 (12)	C68—C67—C72—C71	50 (3)
C38—C46—C47—C48	179.3 (14)	C62—C61—C60—C59	55 (2)
C16—C21—C20—N19	3 (2)	C60—C61—C62—C63	−56 (3)
C16—C17—C18—N19	−1 (3)	C60—C59—C58—C63	59 (3)
C32—N31—C30—C29	−4.3 (17)	C59—C58—C63—C62	−58 (3)
C30—N31—C32—C33	3.3 (17)	C82—C81—C80—C79	60 (4)
C29—C28—C33—C32	−1.9 (16)	C82—C83—C84—C79	−56 (3)
C29—C28—C12—N11	2.7 (15)	C81—C82—C83—C84	57 (3)
C29—C28—C12—N13	−176.8 (10)	C81—C80—C79—C84	−62 (4)
C21—C16—C10—N15	−164.6 (12)	C83—C82—C81—C80	−57 (3)
C21—C16—C10—N11	13.2 (18)	C83—C84—C79—C80	58 (4)
C21—C16—C17—C18	2 (3)	C74—C73—C78—C77	−62 (4)
C23—C22—C27—C26	2.7 (19)	C73—C74—C75—C76	−61 (4)
C24—N25—C26—C27	1 (2)	C73—C78—C77—C76	51 (4)
C24—C23—C22—C14	179.5 (11)	C77—C76—C75—C74	54 (4)
C24—C23—C22—C27	−0.8 (17)	C75—C76—C77—C78	−50 (4)
C45—C40—C34—N39	−174.9 (11)	C75—C74—C73—C78	65 (4)
C45—C40—C34—N35	4.6 (17)	Zn9A—N19—C20—C21	−178.5 (11)
C45—C40—C41—C42	4.2 (19)	Zn9A—N19—C18—C17	176.8 (15)
C44—N43—C42—C41	−5 (2)	Zn9A—N49—C50—C51	−178.6 (13)
C44—C45—C40—C34	175.9 (11)	Zn9A—N49—C48—C47	178.1 (13)
C44—C45—C40—C41	−3.9 (19)	C—C1—C2—C^iii	−55 (3)
C22—C23—C24—N25	−1.0 (17)	C2^iii—C—C1—C2	55 (3)

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

(beta_cyc_zni2)

Crystal data

C36H24I6N12Zn3·9.563(C3H6)	F(000) = 7692
Mr = 1984.64	Dx = 1.730 Mg m^−3
Monoclinic, C2/c	Cell parameters from 15473 reflections
a = 34.5950 (6) Å	θ = 3.9–73.5°
b = 15.1725 (3) Å	µ = 15.18 mm^−1
c = 29.5350 (4) Å	T = 100 K
β = 100.6467 (15)°	Block, clear colourless
V = 15235.8 (5) Å^3	0.15 × 0.11 × 0.09 mm
Z = 8

Data collection

Rigaku Oxford Diffraction SuperNova, TitanS2 diffractometer	14067 reflections with I > 2σ(I)
Detector resolution: 4.2047 pixels mm^-1	Rint = 0.060
ω scans	θmax = 74.4°, θmin = 3.8°
Absorption correction: gaussian CrysAlisPro 1.171.41.47a (Rigaku Oxford Diffraction, 2019) Numerical absorption correction based on gaussian integration over a multifaceted crystal model Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.	h = −45→47
Tmin = 0.813, Tmax = 1.000	k = −11→19
44970 measured reflections	l = −40→32
18533 independent reflections

Refinement

Refinement on F^2	387 restraints
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.087	H-atom parameters constrained
wR(F^2) = 0.180	w = 1/[σ^2(Fo^2) + (0.0153P)^2 + 530.6456P] where P = (Fo^2 + 2Fc^2)/3
S = 1.17	(Δ/σ)max = 0.006
18533 reflections	Δρmax = 1.27 e Å^−3
930 parameters	Δρmin = −1.94 e Å^−3

Special details

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

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

	x	y	z	Uiso*/Ueq	Occ. (<1)
I1	0.38393 (2)	1.23723 (4)	0.44752 (2)	0.02910 (14)
I2	0.47275 (2)	1.15605 (5)	0.35933 (2)	0.03288 (15)
I3	0.12014 (2)	−0.23969 (5)	0.56879 (3)	0.03726 (17)
I4	0.15944 (2)	−0.04937 (6)	0.46534 (2)	0.03966 (18)
I5	0.26773 (18)	0.7233 (4)	0.69792 (19)	0.0462 (9)	0.492 (16)
I6	0.37292 (16)	0.6551 (3)	0.80470 (17)	0.0431 (7)	0.492 (16)
Zn7	0.42038 (4)	1.12598 (9)	0.40677 (4)	0.0234 (3)
Zn8	0.13540 (4)	−0.08896 (9)	0.53865 (5)	0.0249 (3)
Zn9	0.3289 (3)	0.6312 (7)	0.7265 (3)	0.0283 (12)	0.492 (16)
N15	0.4352 (2)	0.7761 (5)	0.5606 (3)	0.0241 (17)
N28	0.5863 (2)	0.4897 (5)	0.5409 (3)	0.0243 (16)
N39	0.2798 (2)	0.0490 (5)	0.7252 (3)	0.0215 (16)
N13	0.4692 (2)	0.6421 (6)	0.5819 (3)	0.0267 (17)
N46	0.3775 (2)	−0.0518 (5)	0.8645 (3)	0.0231 (16)
N16	0.4412 (2)	1.0269 (5)	0.4534 (2)	0.0203 (15)
N37	0.3163 (2)	0.1768 (5)	0.7522 (3)	0.0209 (15)
N40	0.1753 (3)	−0.0310 (6)	0.5906 (3)	0.0285 (19)
N11	0.4884 (2)	0.7333 (5)	0.5243 (2)	0.0217 (15)
N35	0.2661 (2)	0.1848 (5)	0.6856 (3)	0.0241 (17)
C10	0.4599 (3)	0.7892 (6)	0.5313 (3)	0.0220 (18)
C19	0.4553 (2)	0.8736 (6)	0.5055 (3)	0.0179 (17)
C17	0.4221 (3)	1.0110 (7)	0.4881 (3)	0.026 (2)
H17	0.403625	1.053246	0.494631	0.031*
C20	0.4764 (3)	0.8911 (7)	0.4711 (3)	0.025 (2)
H20	0.495946	0.851078	0.464907	0.030*
N22	0.3543 (5)	0.6458 (12)	0.6671 (6)	0.0209 (13)	0.508 (16)
C30	0.5366 (3)	0.5890 (6)	0.5060 (3)	0.0217 (18)
H30	0.524113	0.619679	0.479267	0.026*
C21	0.4686 (3)	0.9678 (6)	0.4458 (3)	0.025 (2)
H21	0.483076	0.979634	0.422150	0.030*
C12	0.4916 (3)	0.6628 (6)	0.5515 (3)	0.0208 (18)
C18	0.4282 (3)	0.9356 (7)	0.5146 (3)	0.027 (2)
H18	0.414006	0.926242	0.538879	0.032*
C49	0.3297 (3)	0.0408 (6)	0.7940 (3)	0.0202 (17)
N52	0.3123 (3)	0.4990 (6)	0.7182 (3)	0.037 (2)
C55	0.2993 (3)	0.3179 (6)	0.7172 (3)	0.0239 (19)
C31	0.5238 (3)	0.6008 (6)	0.5473 (3)	0.0230 (19)
C43	0.2311 (3)	0.0538 (6)	0.6554 (3)	0.0221 (18)
C25	0.4094 (8)	0.682 (2)	0.6116 (9)	0.017 (4)	0.508 (16)
C48	0.3255 (3)	−0.0490 (6)	0.7981 (3)	0.0251 (19)
H48	0.306403	−0.080149	0.776764	0.030*
C14	0.4409 (3)	0.7014 (7)	0.5847 (3)	0.027 (2)
C41	0.1778 (3)	0.0574 (7)	0.5916 (3)	0.027 (2)
H41	0.160313	0.090876	0.569586	0.033*
C32	0.5430 (3)	0.5531 (7)	0.5855 (3)	0.031 (2)
H32	0.534407	0.557170	0.614190	0.038*
C47	0.3495 (3)	−0.0936 (7)	0.8340 (3)	0.029 (2)
H47	0.346067	−0.155318	0.837120	0.035*
C29	0.5675 (3)	0.5324 (6)	0.5038 (3)	0.025 (2)
H29	0.575540	0.523632	0.475104	0.030*
C38	0.3073 (3)	0.0927 (6)	0.7551 (3)	0.0216 (18)
C34	0.2608 (3)	0.0992 (6)	0.6909 (3)	0.0203 (17)
C45	0.2003 (3)	−0.0775 (7)	0.6212 (4)	0.036 (3)
H45	0.198576	−0.139965	0.620510	0.043*
C24	0.3789 (3)	0.7306 (7)	0.6123 (4)	0.0327 (17)
H24	0.374262	0.780797	0.592868	0.039*
C44	0.2290 (3)	−0.0376 (7)	0.6544 (3)	0.032 (2)
H44	0.246641	−0.072194	0.675683	0.039*
C56	0.2820 (3)	0.3708 (7)	0.6805 (4)	0.031 (2)
H56	0.265403	0.345748	0.654485	0.038*
C42	0.2052 (3)	0.1010 (7)	0.6241 (3)	0.028 (2)
H42	0.206032	0.163617	0.624458	0.034*
C53	0.3285 (4)	0.4472 (8)	0.7539 (4)	0.044 (3)
H53	0.344780	0.473662	0.779725	0.053*
C57	0.2893 (4)	0.4595 (8)	0.6825 (4)	0.037 (3)
H57	0.277490	0.494927	0.657138	0.045*
C33	0.5744 (3)	0.5004 (8)	0.5811 (4)	0.034 (2)
H33	0.588124	0.470542	0.607506	0.041*
C36	0.2936 (3)	0.2213 (6)	0.7180 (3)	0.0222 (19)
C54	0.3223 (4)	0.3587 (7)	0.7544 (4)	0.036 (3)
H54	0.333966	0.324826	0.780448	0.043*
C23	0.3528 (4)	0.7100 (7)	0.6413 (4)	0.0332 (17)
H23	0.331605	0.749735	0.641273	0.040*
C50	0.3568 (3)	0.0848 (7)	0.8276 (4)	0.031 (2)
H50	0.359511	0.147042	0.827031	0.037*
C51	0.3794 (3)	0.0348 (7)	0.8615 (4)	0.034 (3)
H51	0.397639	0.064807	0.884383	0.041*
C59	0.2654 (4)	0.3108 (10)	0.5376 (4)	0.051 (3)
H59A	0.287747	0.337076	0.559163	0.062*
H59B	0.240846	0.338599	0.543356	0.062*
C58	0.2701 (4)	0.3286 (9)	0.4880 (4)	0.046 (3)
H58A	0.295391	0.303764	0.482860	0.055*
H58B	0.270529	0.392970	0.482669	0.055*
C64	0.3731 (4)	0.2015 (11)	0.5914 (5)	0.058 (3)
H64A	0.357043	0.225882	0.562931	0.069*
H64B	0.367284	0.137775	0.592691	0.069*
C63	0.3623 (4)	0.2477 (10)	0.6334 (4)	0.053 (3)
H63A	0.333564	0.242719	0.632080	0.064*
H63B	0.375670	0.217615	0.661709	0.064*
C27	0.3872 (6)	0.5925 (15)	0.6695 (7)	0.026 (2)	0.508 (16)
H27	0.391118	0.544427	0.690411	0.031*	0.508 (16)
C60	0.2360 (4)	0.2868 (10)	0.4541 (5)	0.053 (4)
H60A	0.210863	0.313990	0.458079	0.064*
H60B	0.239641	0.297810	0.422113	0.064*
C26	0.4136 (7)	0.6088 (15)	0.6420 (7)	0.026 (2)	0.508 (16)
H26	0.435510	0.570563	0.643191	0.031*	0.508 (16)
C65	0.4168 (4)	0.2146 (12)	0.5904 (5)	0.063 (4)
H65A	0.432708	0.185869	0.617717	0.075*
H65B	0.423108	0.185931	0.562567	0.075*
C62	0.3737 (4)	0.3435 (11)	0.6357 (5)	0.060 (4)
H62A	0.368983	0.368830	0.665127	0.072*
H62B	0.357043	0.375770	0.610198	0.072*
C66	0.4274 (4)	0.3094 (11)	0.5902 (5)	0.058 (4)
H66A	0.412760	0.337668	0.561954	0.070*
H66B	0.455875	0.315290	0.589987	0.070*
C61	0.4177 (4)	0.3555 (12)	0.6324 (6)	0.065 (4)
H61A	0.423582	0.419193	0.630782	0.078*
H61B	0.434414	0.331293	0.660441	0.078*
C76	0.1833 (5)	0.5106 (13)	0.5415 (7)	0.081 (5)
H76A	0.160890	0.543982	0.549296	0.097*
H76B	0.181759	0.449377	0.552635	0.097*
C77	0.1804 (5)	0.5097 (12)	0.4899 (7)	0.077 (4)
H77A	0.200878	0.469830	0.482110	0.092*
H77B	0.154482	0.485629	0.475510	0.092*
C74	0.2261 (6)	0.6452 (14)	0.5445 (8)	0.099 (6)
H74A	0.205294	0.685351	0.551123	0.119*
H74B	0.251937	0.670034	0.558890	0.119*
C78	0.1853 (6)	0.5987 (14)	0.4699 (8)	0.098 (6)
H78A	0.163350	0.637583	0.474474	0.117*
H78B	0.184803	0.593381	0.436393	0.117*
C75	0.2208 (5)	0.5513 (13)	0.5651 (7)	0.085 (5)
H75A	0.243170	0.513173	0.561187	0.102*
H75B	0.220624	0.556557	0.598440	0.102*
C73	0.2237 (6)	0.6379 (15)	0.4931 (8)	0.104 (6)
H73A	0.226716	0.697173	0.480161	0.124*
H73B	0.245591	0.600591	0.486753	0.124*
C1	0.4661 (5)	0.2175 (12)	0.8485 (5)	0.064 (3)
H1A	0.442283	0.193281	0.858015	0.076*
H1B	0.489313	0.196260	0.870681	0.076*
C2	0.4648 (5)	0.3161 (12)	0.8500 (5)	0.067 (3)
H2A	0.489586	0.340564	0.842972	0.080*
H2B	0.462362	0.335717	0.881334	0.080*
C3	0.4685 (5)	0.1837 (13)	0.8003 (5)	0.075 (4)
H3A	0.493218	0.204673	0.791561	0.090*
H3B	0.468989	0.118435	0.800532	0.090*
C5	0.4346 (5)	0.2147 (13)	0.7660 (6)	0.079 (4)
H5A	0.410034	0.188844	0.772877	0.094*
H5B	0.437529	0.194912	0.734852	0.094*
C6	0.4318 (6)	0.3168 (14)	0.7668 (5)	0.082 (4)
H6A	0.454949	0.342523	0.756331	0.099*
H6B	0.407915	0.336196	0.745284	0.099*
C7	0.4302 (5)	0.3502 (14)	0.8153 (5)	0.079 (4)
H7A	0.430533	0.415457	0.815439	0.095*
H7B	0.405411	0.330539	0.824254	0.095*
C4	0.3766 (9)	0.910 (2)	0.7030 (8)	0.064 (4)	0.6667
H4A	0.351055	0.906933	0.713534	0.076*	0.6667
H4B	0.384667	0.848733	0.697207	0.076*	0.6667
C8	0.4110 (7)	0.9695 (19)	0.6428 (7)	0.064 (3)	0.6667
H8A	0.419077	0.909833	0.634609	0.077*	0.6667
H8B	0.408349	1.006917	0.614946	0.077*	0.6667
C9	0.4460 (8)	0.959 (2)	0.7238 (8)	0.065 (3)	0.6667
H9A	0.465068	0.989900	0.747554	0.078*	0.6667
H9B	0.456451	0.898769	0.720139	0.078*	0.6667
C11	0.3720 (7)	0.9639 (19)	0.6581 (7)	0.065 (3)	0.6667
H11A	0.352443	0.935455	0.633791	0.078*	0.6667
H11B	0.362514	1.023889	0.663395	0.078*	0.6667
C13	0.4418 (8)	1.007 (2)	0.6794 (8)	0.065 (3)	0.6667
H13A	0.435284	1.069143	0.684527	0.078*	0.6667
H13B	0.467280	1.005761	0.668764	0.078*	0.6667
C15	0.4069 (7)	0.9514 (19)	0.7396 (7)	0.064 (3)	0.6667
H15A	0.410104	0.915600	0.768045	0.076*	0.6667
H15B	0.397913	1.010928	0.746729	0.076*	0.6667
C22	0.4373 (11)	0.884 (3)	0.7107 (13)	0.041 (6)	0.3333
H22A	0.436050	0.849655	0.681846	0.050*	0.3333
H22B	0.457362	0.856018	0.734804	0.050*	0.3333
C16	0.4488 (13)	0.979 (3)	0.7032 (15)	0.046 (7)	0.3333
H16A	0.452196	1.010873	0.732887	0.055*	0.3333
H16B	0.474291	0.979615	0.692606	0.055*	0.3333
C39	0.3981 (12)	0.882 (3)	0.7252 (14)	0.047 (7)	0.3333
H39A	0.400885	0.908675	0.756117	0.056*	0.3333
H39B	0.390401	0.819231	0.728055	0.056*	0.3333
C35	0.3774 (12)	1.021 (3)	0.6820 (14)	0.047 (7)	0.3333
H35A	0.377073	1.058903	0.709238	0.057*	0.3333
H35B	0.358388	1.046256	0.655960	0.057*	0.3333
C28	0.4196 (14)	1.024 (3)	0.6696 (15)	0.051 (7)	0.3333
H28A	0.418749	0.997094	0.639010	0.061*	0.3333
H28B	0.427674	1.086605	0.667672	0.061*	0.3333
C37	0.3641 (12)	0.930 (3)	0.6920 (14)	0.038 (7)	0.3333
H37A	0.356969	0.896227	0.662891	0.045*	0.3333
H37B	0.340491	0.933554	0.706481	0.045*	0.3333
Zn9A	0.3196 (3)	0.6348 (6)	0.7158 (3)	0.0339 (13)	0.508 (16)
I5A	0.2567 (2)	0.7161 (4)	0.6829 (4)	0.0610 (16)	0.508 (16)
I6A	0.3615 (3)	0.6688 (4)	0.7939 (3)	0.0587 (15)	0.508 (16)
C1A	0.4902 (18)	0.499 (3)	0.746 (3)	0.072 (11)	0.282 (11)
H1AA	0.498786	0.444515	0.762636	0.087*	0.282 (11)
H1AB	0.467479	0.485203	0.721043	0.087*	0.282 (11)
C1B	0.522 (2)	0.535 (3)	0.725 (2)	0.066 (11)	0.282 (11)
H1BA	0.547165	0.525604	0.747348	0.080*	0.282 (11)
H1BB	0.523910	0.499575	0.697366	0.080*	0.282 (11)
C1C	0.520 (2)	0.628 (3)	0.712 (2)	0.063 (11)	0.282 (11)
H1CA	0.498292	0.634219	0.685143	0.075*	0.282 (11)
H1CB	0.544565	0.644272	0.702371	0.075*	0.282 (11)
C1D	0.5127 (18)	0.690 (3)	0.748 (2)	0.068 (11)	0.282 (11)
H1DA	0.506554	0.748964	0.733858	0.082*	0.282 (11)
H1DB	0.536297	0.694636	0.772092	0.082*	0.282 (11)
C1E	0.475 (2)	0.652 (3)	0.769 (2)	0.075 (12)	0.282 (11)
H1EA	0.473065	0.687019	0.796420	0.090*	0.282 (11)
H1EB	0.450989	0.661765	0.745725	0.090*	0.282 (11)
C1F	0.477 (2)	0.570 (4)	0.780 (2)	0.076 (12)	0.282 (11)
H1FA	0.451098	0.551958	0.785532	0.092*	0.282 (11)
H1FB	0.495856	0.564453	0.809558	0.092*	0.282 (11)
C26A	0.4262 (7)	0.6229 (16)	0.6537 (8)	0.026 (3)	0.492 (16)
H26A	0.450297	0.591371	0.657061	0.031*	0.492 (16)
C27A	0.3996 (7)	0.6071 (15)	0.6841 (8)	0.026 (3)	0.492 (16)
H27A	0.406685	0.566864	0.708913	0.032*	0.492 (16)
N22A	0.3649 (6)	0.6473 (12)	0.6787 (6)	0.0209 (13)	0.492 (16)
C25A	0.4168 (9)	0.683 (2)	0.6204 (9)	0.017 (4)	0.492 (16)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
I1	0.0369 (4)	0.0190 (3)	0.0297 (3)	0.0049 (3)	0.0018 (2)	−0.0019 (2)
I2	0.0357 (4)	0.0363 (4)	0.0262 (3)	−0.0088 (3)	0.0047 (2)	−0.0010 (3)
I3	0.0370 (4)	0.0208 (3)	0.0475 (4)	−0.0018 (3)	−0.0091 (3)	0.0011 (3)
I4	0.0344 (4)	0.0533 (5)	0.0317 (3)	−0.0035 (3)	0.0073 (3)	−0.0108 (3)
I5	0.0403 (19)	0.0374 (13)	0.069 (2)	0.0179 (13)	0.0310 (13)	0.0229 (13)
I6	0.0616 (19)	0.0306 (14)	0.0362 (14)	−0.0094 (11)	0.0067 (11)	−0.0069 (11)
Zn7	0.0274 (7)	0.0191 (7)	0.0210 (6)	0.0004 (5)	−0.0025 (5)	−0.0013 (5)
Zn8	0.0203 (7)	0.0234 (7)	0.0280 (6)	0.0036 (5)	−0.0035 (5)	−0.0039 (5)
Zn9	0.032 (3)	0.021 (2)	0.034 (3)	0.0032 (19)	0.0127 (16)	0.005 (2)
N15	0.026 (4)	0.018 (4)	0.027 (4)	0.003 (3)	0.001 (3)	0.005 (3)
N28	0.028 (4)	0.016 (4)	0.027 (4)	−0.002 (3)	0.001 (3)	0.002 (3)
N39	0.026 (4)	0.010 (4)	0.025 (3)	−0.004 (3)	−0.006 (3)	0.004 (3)
N13	0.027 (4)	0.025 (5)	0.029 (4)	0.001 (3)	0.008 (3)	0.002 (3)
N46	0.026 (4)	0.015 (4)	0.025 (4)	0.000 (3)	−0.004 (3)	0.001 (3)
N16	0.021 (4)	0.015 (4)	0.023 (3)	0.004 (3)	−0.001 (3)	−0.003 (3)
N37	0.015 (4)	0.016 (4)	0.030 (4)	0.000 (3)	0.000 (3)	0.002 (3)
N40	0.034 (5)	0.022 (5)	0.024 (4)	0.001 (3)	−0.009 (3)	−0.004 (3)
N11	0.023 (4)	0.021 (4)	0.020 (3)	0.000 (3)	0.002 (3)	0.001 (3)
N35	0.025 (4)	0.021 (4)	0.024 (4)	−0.003 (3)	−0.005 (3)	−0.001 (3)
C10	0.024 (5)	0.016 (5)	0.024 (4)	0.000 (3)	0.000 (3)	−0.001 (3)
C19	0.015 (4)	0.015 (5)	0.022 (4)	−0.001 (3)	−0.001 (3)	−0.002 (3)
C17	0.032 (5)	0.020 (5)	0.027 (4)	0.005 (4)	0.008 (4)	0.002 (4)
C20	0.022 (5)	0.030 (6)	0.021 (4)	0.003 (4)	0.001 (3)	0.000 (4)
N22	0.023 (2)	0.015 (2)	0.024 (2)	−0.005 (2)	0.003 (2)	0.002 (2)
C30	0.014 (4)	0.024 (5)	0.024 (4)	−0.001 (3)	−0.004 (3)	0.003 (4)
C21	0.029 (5)	0.024 (6)	0.022 (4)	−0.009 (4)	0.005 (3)	−0.006 (4)
C12	0.026 (5)	0.012 (5)	0.023 (4)	0.000 (3)	−0.001 (3)	−0.001 (3)
C18	0.031 (5)	0.020 (5)	0.030 (5)	0.003 (4)	0.008 (4)	0.003 (4)
C49	0.023 (4)	0.016 (5)	0.021 (4)	−0.001 (3)	0.001 (3)	0.001 (3)
N52	0.049 (6)	0.018 (5)	0.046 (5)	0.002 (4)	0.020 (4)	0.001 (4)
C55	0.021 (4)	0.021 (5)	0.031 (4)	0.003 (3)	0.005 (3)	−0.003 (4)
C31	0.029 (5)	0.017 (5)	0.021 (4)	0.005 (4)	0.001 (3)	0.002 (4)
C43	0.023 (5)	0.019 (5)	0.022 (4)	0.003 (3)	−0.001 (3)	0.000 (4)
C25	0.018 (7)	0.015 (4)	0.015 (7)	0.000 (5)	−0.005 (6)	0.001 (5)
C48	0.031 (5)	0.017 (5)	0.024 (4)	0.002 (4)	−0.003 (4)	0.003 (4)
C14	0.032 (5)	0.021 (5)	0.027 (4)	0.000 (4)	0.002 (4)	−0.002 (4)
C41	0.024 (5)	0.025 (6)	0.030 (4)	0.002 (4)	−0.005 (4)	0.002 (4)
C32	0.035 (6)	0.037 (6)	0.023 (4)	0.016 (5)	0.009 (4)	0.004 (4)
C47	0.038 (6)	0.017 (5)	0.027 (4)	0.002 (4)	−0.010 (4)	0.003 (4)
C29	0.023 (5)	0.022 (5)	0.028 (4)	0.003 (4)	−0.001 (3)	−0.001 (4)
C38	0.020 (4)	0.021 (5)	0.023 (4)	−0.002 (3)	0.001 (3)	−0.002 (4)
C34	0.025 (5)	0.014 (5)	0.021 (4)	0.003 (3)	0.000 (3)	0.001 (3)
C45	0.034 (6)	0.023 (6)	0.042 (6)	0.004 (4)	−0.013 (5)	−0.005 (5)
C24	0.043 (5)	0.017 (4)	0.042 (4)	0.000 (3)	0.015 (3)	−0.003 (3)
C44	0.030 (5)	0.029 (6)	0.029 (5)	−0.001 (4)	−0.017 (4)	0.001 (4)
C56	0.028 (5)	0.024 (6)	0.040 (5)	−0.002 (4)	0.001 (4)	0.007 (4)
C42	0.036 (6)	0.020 (5)	0.024 (4)	−0.002 (4)	−0.007 (4)	0.001 (4)
C53	0.052 (8)	0.032 (7)	0.044 (6)	−0.014 (6)	0.000 (5)	−0.001 (5)
C57	0.043 (7)	0.025 (6)	0.043 (6)	0.004 (5)	0.006 (5)	0.015 (5)
C33	0.027 (5)	0.046 (7)	0.028 (5)	0.011 (5)	0.001 (4)	0.002 (5)
C36	0.023 (5)	0.022 (5)	0.020 (4)	0.000 (3)	−0.001 (3)	0.002 (3)
C54	0.048 (7)	0.017 (6)	0.039 (6)	−0.010 (4)	−0.002 (5)	0.000 (4)
C23	0.044 (5)	0.016 (4)	0.042 (4)	0.000 (3)	0.015 (3)	−0.004 (3)
C50	0.034 (6)	0.018 (5)	0.035 (5)	−0.003 (4)	−0.010 (4)	0.001 (4)
C51	0.047 (7)	0.018 (5)	0.030 (5)	0.000 (4)	−0.012 (4)	0.001 (4)
C59	0.053 (8)	0.057 (9)	0.044 (7)	−0.006 (7)	0.005 (6)	−0.008 (6)
C58	0.043 (7)	0.050 (8)	0.043 (6)	−0.015 (6)	0.005 (5)	0.006 (6)
C64	0.042 (7)	0.083 (9)	0.045 (6)	0.010 (7)	0.001 (5)	−0.001 (6)
C63	0.046 (7)	0.080 (9)	0.035 (5)	−0.001 (6)	0.009 (5)	0.003 (6)
C27	0.022 (5)	0.025 (4)	0.029 (5)	0.002 (4)	0.002 (4)	0.002 (4)
C60	0.041 (8)	0.072 (11)	0.044 (7)	−0.015 (7)	0.003 (6)	0.002 (7)
C26	0.022 (5)	0.025 (4)	0.029 (5)	0.002 (4)	0.002 (4)	0.002 (4)
C65	0.050 (7)	0.102 (10)	0.037 (6)	0.010 (7)	0.008 (5)	−0.004 (7)
C62	0.050 (7)	0.072 (9)	0.060 (7)	−0.003 (7)	0.016 (6)	0.006 (7)
C66	0.040 (7)	0.093 (10)	0.043 (6)	−0.007 (7)	0.008 (5)	0.016 (7)
C61	0.046 (7)	0.079 (10)	0.072 (8)	−0.021 (7)	0.016 (6)	0.001 (7)
C76	0.057 (9)	0.081 (10)	0.104 (11)	−0.001 (8)	0.012 (8)	−0.004 (9)
C77	0.047 (8)	0.075 (10)	0.105 (11)	0.002 (8)	0.008 (8)	−0.006 (9)
C74	0.072 (10)	0.082 (11)	0.137 (13)	−0.016 (9)	0.000 (10)	0.015 (11)
C78	0.062 (10)	0.089 (11)	0.135 (13)	0.002 (9)	0.002 (10)	0.030 (10)
C75	0.060 (9)	0.081 (11)	0.112 (12)	0.008 (8)	0.009 (9)	0.007 (10)
C73	0.066 (10)	0.093 (11)	0.148 (13)	−0.030 (9)	0.009 (10)	0.040 (11)
C1	0.050 (6)	0.092 (8)	0.046 (5)	0.010 (6)	0.002 (5)	0.000 (6)
C2	0.056 (6)	0.099 (8)	0.043 (5)	0.019 (6)	0.001 (5)	−0.001 (6)
C3	0.063 (7)	0.104 (8)	0.055 (6)	0.012 (7)	0.004 (6)	−0.010 (6)
C5	0.063 (7)	0.116 (9)	0.054 (6)	0.010 (7)	0.003 (6)	−0.015 (7)
C6	0.068 (7)	0.126 (9)	0.050 (6)	0.025 (7)	0.002 (6)	−0.011 (7)
C7	0.070 (7)	0.116 (9)	0.047 (6)	0.031 (7)	0.002 (6)	−0.007 (6)
C4	0.062 (8)	0.089 (9)	0.040 (6)	−0.004 (7)	0.009 (5)	−0.006 (6)
C8	0.065 (7)	0.088 (9)	0.039 (6)	−0.003 (7)	0.010 (5)	−0.006 (6)
C9	0.062 (7)	0.091 (9)	0.041 (6)	0.000 (7)	0.008 (6)	−0.003 (6)
C11	0.064 (7)	0.089 (9)	0.041 (6)	−0.004 (7)	0.008 (5)	−0.006 (6)
C13	0.063 (7)	0.090 (9)	0.042 (6)	−0.001 (7)	0.010 (6)	−0.004 (6)
C15	0.061 (7)	0.090 (9)	0.039 (6)	−0.001 (7)	0.008 (5)	−0.003 (6)
C22	0.038 (14)	0.047 (15)	0.042 (13)	0.014 (12)	0.013 (11)	0.000 (12)
C16	0.050 (15)	0.045 (16)	0.043 (14)	0.017 (13)	0.009 (13)	0.003 (13)
C39	0.044 (14)	0.048 (15)	0.043 (13)	−0.001 (13)	−0.004 (12)	0.003 (12)
C35	0.050 (15)	0.043 (15)	0.052 (14)	0.010 (13)	0.017 (12)	−0.006 (13)
C28	0.058 (16)	0.048 (16)	0.047 (14)	0.009 (14)	0.010 (13)	0.008 (13)
C37	0.041 (15)	0.033 (15)	0.039 (14)	−0.004 (12)	0.007 (12)	−0.002 (12)
Zn9A	0.050 (4)	0.011 (2)	0.049 (4)	0.003 (2)	0.029 (2)	0.004 (3)
I5A	0.056 (3)	0.0301 (14)	0.113 (4)	0.0229 (16)	0.057 (2)	0.036 (2)
I6A	0.103 (4)	0.034 (2)	0.048 (2)	−0.030 (2)	0.036 (2)	−0.0207 (16)
C1A	0.08 (2)	0.05 (2)	0.09 (2)	−0.013 (16)	0.02 (2)	0.013 (18)
C1B	0.08 (2)	0.04 (2)	0.08 (2)	−0.014 (16)	0.016 (18)	0.015 (17)
C1C	0.07 (2)	0.03 (2)	0.08 (2)	−0.012 (16)	0.010 (19)	0.008 (16)
C1D	0.08 (2)	0.04 (2)	0.08 (2)	−0.012 (16)	0.01 (2)	0.003 (17)
C1E	0.09 (2)	0.05 (2)	0.09 (2)	−0.011 (18)	0.01 (2)	−0.003 (18)
C1F	0.09 (2)	0.05 (2)	0.09 (2)	−0.009 (18)	0.014 (19)	0.005 (18)
C26A	0.022 (5)	0.025 (4)	0.029 (5)	0.001 (4)	0.002 (4)	0.003 (4)
C27A	0.023 (5)	0.025 (4)	0.030 (5)	0.003 (4)	0.002 (4)	0.002 (4)
N22A	0.023 (2)	0.015 (2)	0.024 (2)	−0.005 (2)	0.003 (2)	0.002 (2)
C25A	0.018 (7)	0.015 (4)	0.015 (7)	0.001 (5)	−0.005 (6)	0.001 (5)

Geometric parameters (Å, º)

I1—Zn7	2.5394 (16)	C26—H26	0.9500
I2—Zn7	2.5282 (16)	C65—H65A	0.9900
I3—Zn8	2.5445 (16)	C65—H65B	0.9900
I4—Zn8	2.5310 (16)	C65—C66	1.48 (2)
I5—Zn9	2.545 (6)	C62—H62A	0.9900
I6—Zn9	2.547 (6)	C62—H62B	0.9900
Zn7—N46^i	2.085 (8)	C62—C61	1.55 (2)
Zn7—N16	2.076 (7)	C66—H66A	0.9900
Zn8—N28^ii	2.087 (9)	C66—H66B	0.9900
Zn8—N40	2.061 (8)	C66—C61	1.52 (2)
Zn9—N52	2.087 (15)	C61—H61A	0.9900
Zn9—N22A	2.06 (2)	C61—H61B	0.9900
N15—C10	1.335 (13)	C76—H76A	0.9900
N15—C14	1.333 (13)	C76—H76B	0.9900
N28—C29	1.333 (12)	C76—C77	1.51 (3)
N28—C33	1.337 (13)	C76—C75	1.49 (2)
N39—C38	1.345 (11)	C77—H77A	0.9900
N39—C34	1.339 (11)	C77—H77B	0.9900
N13—C12	1.327 (12)	C77—C78	1.50 (3)
N13—C14	1.344 (13)	C74—H74A	0.9900
N46—C47	1.352 (12)	C74—H74B	0.9900
N46—C51	1.319 (13)	C74—C75	1.57 (3)
N16—C17	1.338 (12)	C74—C73	1.51 (3)
N16—C21	1.353 (12)	C78—H78A	0.9900
N37—C38	1.321 (12)	C78—H78B	0.9900
N37—C36	1.341 (11)	C78—C73	1.50 (3)
N40—C41	1.345 (13)	C75—H75A	0.9900
N40—C45	1.333 (12)	C75—H75B	0.9900
N11—C10	1.346 (12)	C73—H73A	0.9900
N11—C12	1.330 (12)	C73—H73B	0.9900
N35—C34	1.323 (12)	C1—H1A	0.9900
N35—C36	1.339 (11)	C1—H1B	0.9900
C10—C19	1.485 (13)	C1—C2	1.50 (2)
C19—C20	1.384 (13)	C1—C3	1.53 (2)
C19—C18	1.389 (13)	C2—H2A	0.9900
C17—H17	0.9500	C2—H2B	0.9900
C17—C18	1.382 (13)	C2—C7	1.52 (2)
C20—H20	0.9500	C3—H3A	0.9900
C20—C21	1.382 (14)	C3—H3B	0.9900
N22—C23	1.23 (2)	C3—C5	1.48 (2)
N22—C27	1.39 (3)	C5—H5A	0.9900
N22—Zn9A	2.04 (2)	C5—H5B	0.9900
C30—H30	0.9500	C5—C6	1.55 (3)
C30—C31	1.383 (13)	C6—H6A	0.9900
C30—C29	1.383 (13)	C6—H6B	0.9900
C21—H21	0.9500	C6—C7	1.53 (2)
C12—C31	1.482 (13)	C7—H7A	0.9900
C18—H18	0.9500	C7—H7B	0.9900
C49—C48	1.378 (13)	C4—H4A	0.9900
C49—C38	1.488 (12)	C4—H4B	0.9900
C49—C50	1.402 (12)	C4—C11	1.54 (3)
N52—C53	1.351 (15)	C4—C15	1.50 (3)
N52—C57	1.340 (15)	C8—H8A	0.9900
N52—Zn9A	2.078 (14)	C8—H8B	0.9900
C55—C56	1.392 (14)	C8—C11	1.50 (3)
C55—C36	1.480 (14)	C8—C13	1.48 (3)
C55—C54	1.379 (14)	C9—H9A	0.9900
C31—C32	1.400 (12)	C9—H9B	0.9900
C43—C34	1.494 (12)	C9—C13	1.49 (3)
C43—C44	1.389 (14)	C9—C15	1.51 (3)
C43—C42	1.367 (12)	C11—H11A	0.9900
C25—C14	1.49 (3)	C11—H11B	0.9900
C25—C24	1.29 (3)	C13—H13A	0.9900
C25—C26	1.41 (4)	C13—H13B	0.9900
C48—H48	0.9500	C15—H15A	0.9900
C48—C47	1.395 (12)	C15—H15B	0.9900
C14—C25A	1.49 (3)	C22—H22A	0.9900
C41—H41	0.9500	C22—H22B	0.9900
C41—C42	1.385 (13)	C22—C16	1.53 (6)
C32—H32	0.9500	C22—C39	1.50 (5)
C32—C33	1.375 (14)	C16—H16A	0.9900
C47—H47	0.9500	C16—H16B	0.9900
C29—H29	0.9500	C16—C28	1.45 (5)
C45—H45	0.9500	C39—H39A	0.9900
C45—C44	1.396 (13)	C39—H39B	0.9900
C24—H24	0.9500	C39—C37	1.57 (5)
C24—C23	1.389 (15)	C35—H35A	0.9900
C24—C25A	1.48 (3)	C35—H35B	0.9900
C44—H44	0.9500	C35—C28	1.57 (6)
C56—H56	0.9500	C35—C37	1.51 (6)
C56—C57	1.368 (15)	C28—H28A	0.9900
C42—H42	0.9500	C28—H28B	0.9900
C53—H53	0.9500	C37—H37A	0.9900
C53—C54	1.360 (16)	C37—H37B	0.9900
C57—H57	0.9500	Zn9A—I5A	2.534 (6)
C33—H33	0.9500	Zn9A—I6A	2.539 (6)
C54—H54	0.9500	C1A—H1AA	0.9900
C23—H23	0.9500	C1A—H1AB	0.9900
C23—N22A	1.46 (2)	C1A—C1B	1.46 (8)
C50—H50	0.9500	C1A—C1F	1.59 (9)
C50—C51	1.379 (13)	C1B—H1BA	0.9900
C51—H51	0.9500	C1B—H1BB	0.9900
C59—H59A	0.9900	C1B—C1C	1.46 (7)
C59—H59B	0.9900	C1C—H1CA	0.9900
C59—C58	1.527 (17)	C1C—H1CB	0.9900
C59—C60^iii	1.50 (2)	C1C—C1D	1.46 (8)
C58—H58A	0.9900	C1D—H1DA	0.9900
C58—H58B	0.9900	C1D—H1DB	0.9900
C58—C60	1.537 (17)	C1D—C1E	1.64 (8)
C64—H64A	0.9900	C1E—H1EA	0.9900
C64—H64B	0.9900	C1E—H1EB	0.9900
C64—C63	1.528 (19)	C1E—C1F	1.29 (8)
C64—C65	1.53 (2)	C1F—H1FA	0.9900
C63—H63A	0.9900	C1F—H1FB	0.9900
C63—H63B	0.9900	C26A—H26A	0.9500
C63—C62	1.50 (2)	C26A—C27A	1.42 (3)
C27—H27	0.9500	C26A—C25A	1.33 (4)
C27—C26	1.35 (3)	C27A—H27A	0.9500
C60—H60A	0.9900	C27A—N22A	1.33 (3)
C60—H60B	0.9900
I2—Zn7—I1	127.74 (6)	C62—C61—H61A	109.3
N46^i—Zn7—I1	106.4 (2)	C62—C61—H61B	109.3
N46^i—Zn7—I2	105.6 (2)	C66—C61—C62	111.5 (13)
N16—Zn7—I1	108.0 (2)	C66—C61—H61A	109.3
N16—Zn7—I2	107.6 (2)	C66—C61—H61B	109.3
N16—Zn7—N46^i	97.3 (3)	H61A—C61—H61B	108.0
I4—Zn8—I3	129.41 (6)	H76A—C76—H76B	108.0
N28^ii—Zn8—I3	106.3 (2)	C77—C76—H76A	109.3
N28^ii—Zn8—I4	106.8 (2)	C77—C76—H76B	109.3
N40—Zn8—I3	106.1 (2)	C75—C76—H76A	109.3
N40—Zn8—I4	104.8 (3)	C75—C76—H76B	109.3
N40—Zn8—N28^ii	99.8 (3)	C75—C76—C77	111.5 (17)
I5—Zn9—I6	122.9 (3)	C76—C77—H77A	108.8
N52—Zn9—I5	107.1 (5)	C76—C77—H77B	108.8
N52—Zn9—I6	110.4 (5)	H77A—C77—H77B	107.7
N22A—Zn9—I5	106.1 (6)	C78—C77—C76	113.6 (18)
N22A—Zn9—I6	105.5 (6)	C78—C77—H77A	108.8
N22A—Zn9—N52	102.8 (7)	C78—C77—H77B	108.8
C14—N15—C10	115.1 (9)	H74A—C74—H74B	108.2
C29—N28—Zn8^iv	121.9 (7)	C75—C74—H74A	109.8
C29—N28—C33	119.1 (9)	C75—C74—H74B	109.8
C33—N28—Zn8^iv	118.9 (7)	C73—C74—H74A	109.8
C34—N39—C38	113.9 (8)	C73—C74—H74B	109.8
C12—N13—C14	113.9 (9)	C73—C74—C75	109.5 (19)
C47—N46—Zn7^v	119.2 (6)	C77—C78—H78A	109.8
C51—N46—Zn7^v	122.5 (7)	C77—C78—H78B	109.8
C51—N46—C47	117.6 (8)	C77—C78—C73	109.4 (17)
C17—N16—Zn7	118.6 (6)	H78A—C78—H78B	108.2
C17—N16—C21	117.8 (8)	C73—C78—H78A	109.8
C21—N16—Zn7	122.5 (6)	C73—C78—H78B	109.8
C38—N37—C36	115.0 (8)	C76—C75—C74	110.5 (16)
C41—N40—Zn8	118.3 (6)	C76—C75—H75A	109.6
C45—N40—Zn8	122.8 (7)	C76—C75—H75B	109.6
C45—N40—C41	118.7 (8)	C74—C75—H75A	109.6
C12—N11—C10	113.2 (8)	C74—C75—H75B	109.6
C34—N35—C36	114.6 (8)	H75A—C75—H75B	108.1
N15—C10—N11	125.5 (9)	C74—C73—H73A	109.3
N15—C10—C19	116.1 (8)	C74—C73—H73B	109.3
N11—C10—C19	118.4 (8)	C78—C73—C74	111.6 (19)
C20—C19—C10	121.4 (9)	C78—C73—H73A	109.3
C20—C19—C18	118.8 (9)	C78—C73—H73B	109.3
C18—C19—C10	119.7 (8)	H73A—C73—H73B	108.0
N16—C17—H17	118.7	H1A—C1—H1B	107.9
N16—C17—C18	122.6 (9)	C2—C1—H1A	109.3
C18—C17—H17	118.7	C2—C1—H1B	109.3
C19—C20—H20	120.7	C2—C1—C3	111.7 (14)
C21—C20—C19	118.6 (9)	C3—C1—H1A	109.3
C21—C20—H20	120.7	C3—C1—H1B	109.3
C23—N22—C27	115.5 (17)	C1—C2—H2A	109.6
C23—N22—Zn9A	122.6 (14)	C1—C2—H2B	109.6
C27—N22—Zn9A	120.0 (14)	C1—C2—C7	110.2 (15)
C31—C30—H30	120.1	H2A—C2—H2B	108.1
C31—C30—C29	119.9 (8)	C7—C2—H2A	109.6
C29—C30—H30	120.1	C7—C2—H2B	109.6
N16—C21—C20	122.9 (9)	C1—C3—H3A	109.4
N16—C21—H21	118.6	C1—C3—H3B	109.4
C20—C21—H21	118.6	H3A—C3—H3B	108.0
N13—C12—N11	127.3 (9)	C5—C3—C1	111.1 (15)
N13—C12—C31	116.6 (8)	C5—C3—H3A	109.4
N11—C12—C31	116.2 (8)	C5—C3—H3B	109.4
C19—C18—H18	120.4	C3—C5—H5A	109.6
C17—C18—C19	119.2 (9)	C3—C5—H5B	109.6
C17—C18—H18	120.4	C3—C5—C6	110.5 (16)
C48—C49—C38	122.9 (8)	H5A—C5—H5B	108.1
C48—C49—C50	118.4 (8)	C6—C5—H5A	109.6
C50—C49—C38	118.7 (8)	C6—C5—H5B	109.6
C53—N52—Zn9	113.7 (8)	C5—C6—H6A	109.4
C53—N52—Zn9A	124.6 (9)	C5—C6—H6B	109.4
C57—N52—Zn9	129.2 (8)	H6A—C6—H6B	108.0
C57—N52—C53	117.0 (10)	C7—C6—C5	111.0 (16)
C57—N52—Zn9A	118.4 (8)	C7—C6—H6A	109.4
C56—C55—C36	123.0 (9)	C7—C6—H6B	109.4
C54—C55—C56	117.6 (10)	C2—C7—C6	111.1 (14)
C54—C55—C36	119.3 (9)	C2—C7—H7A	109.4
C30—C31—C12	121.5 (8)	C2—C7—H7B	109.4
C30—C31—C32	117.5 (9)	C6—C7—H7A	109.4
C32—C31—C12	120.9 (8)	C6—C7—H7B	109.4
C44—C43—C34	120.2 (8)	H7A—C7—H7B	108.0
C42—C43—C34	120.9 (9)	H4A—C4—H4B	108.2
C42—C43—C44	118.9 (9)	C11—C4—H4A	109.7
C24—C25—C14	125 (3)	C11—C4—H4B	109.7
C24—C25—C26	115 (3)	C15—C4—H4A	109.7
C26—C25—C14	120 (2)	C15—C4—H4B	109.7
C49—C48—H48	120.4	C15—C4—C11	110 (2)
C49—C48—C47	119.3 (9)	H8A—C8—H8B	108.0
C47—C48—H48	120.4	C11—C8—H8A	109.3
N15—C14—N13	125.0 (10)	C11—C8—H8B	109.3
N15—C14—C25	113.9 (15)	C13—C8—H8A	109.3
N15—C14—C25A	119.7 (16)	C13—C8—H8B	109.3
N13—C14—C25	120.7 (15)	C13—C8—C11	111 (2)
N13—C14—C25A	115.1 (16)	H9A—C9—H9B	108.0
N40—C41—H41	119.1	C13—C9—H9A	109.4
N40—C41—C42	121.7 (9)	C13—C9—H9B	109.4
C42—C41—H41	119.1	C13—C9—C15	111 (2)
C31—C32—H32	120.3	C15—C9—H9A	109.4
C33—C32—C31	119.3 (9)	C15—C9—H9B	109.4
C33—C32—H32	120.3	C4—C11—H11A	109.8
N46—C47—C48	122.0 (9)	C4—C11—H11B	109.8
N46—C47—H47	119.0	C8—C11—C4	109 (2)
C48—C47—H47	119.0	C8—C11—H11A	109.8
N28—C29—C30	121.8 (9)	C8—C11—H11B	109.8
N28—C29—H29	119.1	H11A—C11—H11B	108.2
C30—C29—H29	119.1	C8—C13—C9	113 (2)
N39—C38—C49	116.7 (8)	C8—C13—H13A	108.9
N37—C38—N39	125.5 (8)	C8—C13—H13B	108.9
N37—C38—C49	117.7 (8)	C9—C13—H13A	108.9
N39—C34—C43	116.5 (8)	C9—C13—H13B	108.9
N35—C34—N39	126.0 (8)	H13A—C13—H13B	107.7
N35—C34—C43	117.5 (8)	C4—C15—C9	111 (2)
N40—C45—H45	118.8	C4—C15—H15A	109.5
N40—C45—C44	122.4 (10)	C4—C15—H15B	109.5
C44—C45—H45	118.8	C9—C15—H15A	109.5
C25—C24—H24	119.8	C9—C15—H15B	109.5
C25—C24—C23	120.3 (18)	H15A—C15—H15B	108.1
C23—C24—H24	119.8	H22A—C22—H22B	108.2
C23—C24—C25A	116.5 (16)	C16—C22—H22A	109.8
C43—C44—C45	118.4 (9)	C16—C22—H22B	109.8
C43—C44—H44	120.8	C39—C22—H22A	109.8
C45—C44—H44	120.8	C39—C22—H22B	109.8
C55—C56—H56	120.5	C39—C22—C16	110 (3)
C57—C56—C55	119.0 (10)	C22—C16—H16A	109.1
C57—C56—H56	120.5	C22—C16—H16B	109.1
C43—C42—C41	119.8 (9)	H16A—C16—H16B	107.8
C43—C42—H42	120.1	C28—C16—C22	113 (4)
C41—C42—H42	120.1	C28—C16—H16A	109.1
N52—C53—H53	118.6	C28—C16—H16B	109.1
N52—C53—C54	122.7 (11)	C22—C39—H39A	108.5
C54—C53—H53	118.6	C22—C39—H39B	108.4
N52—C57—C56	123.5 (10)	C22—C39—C37	115 (3)
N52—C57—H57	118.3	H39A—C39—H39B	107.5
C56—C57—H57	118.3	C37—C39—H39A	108.5
N28—C33—C32	122.2 (9)	C37—C39—H39B	108.5
N28—C33—H33	118.9	H35A—C35—H35B	107.7
C32—C33—H33	118.9	C28—C35—H35A	108.8
N37—C36—C55	116.7 (8)	C28—C35—H35B	108.8
N35—C36—N37	124.7 (9)	C37—C35—H35A	108.8
N35—C36—C55	118.5 (8)	C37—C35—H35B	108.8
C55—C54—H54	119.9	C37—C35—C28	114 (3)
C53—C54—C55	120.1 (11)	C16—C28—C35	113 (4)
C53—C54—H54	119.9	C16—C28—H28A	109.0
N22—C23—C24	127.1 (14)	C16—C28—H28B	109.0
N22—C23—H23	116.5	C35—C28—H28A	109.0
C24—C23—H23	116.5	C35—C28—H28B	109.0
C24—C23—N22A	119.0 (12)	H28A—C28—H28B	107.8
C49—C50—H50	121.0	C39—C37—H37A	109.8
C51—C50—C49	117.9 (9)	C39—C37—H37B	109.8
C51—C50—H50	121.0	C35—C37—C39	109 (3)
N46—C51—C50	124.5 (9)	C35—C37—H37A	109.8
N46—C51—H51	117.8	C35—C37—H37B	109.8
C50—C51—H51	117.8	H37A—C37—H37B	108.3
H59A—C59—H59B	108.2	N22—Zn9A—N52	101.3 (7)
C58—C59—H59A	109.7	N22—Zn9A—I5A	105.3 (6)
C58—C59—H59B	109.7	N22—Zn9A—I6A	108.2 (6)
C60^iii—C59—H59A	109.7	N52—Zn9A—I5A	113.2 (5)
C60^iii—C59—H59B	109.7	N52—Zn9A—I6A	102.9 (4)
C60^iii—C59—C58	110.0 (11)	I5A—Zn9A—I6A	123.7 (3)
C59—C58—H58A	109.6	H1AA—C1A—H1AB	108.2
C59—C58—H58B	109.6	C1B—C1A—H1AA	109.7
C59—C58—C60	110.3 (11)	C1B—C1A—H1AB	109.7
H58A—C58—H58B	108.1	C1B—C1A—C1F	110 (3)
C60—C58—H58A	109.6	C1F—C1A—H1AA	109.7
C60—C58—H58B	109.6	C1F—C1A—H1AB	109.7
H64A—C64—H64B	108.1	C1A—C1B—H1BA	108.1
C63—C64—H64A	109.6	C1A—C1B—H1BB	108.1
C63—C64—H64B	109.6	H1BA—C1B—H1BB	107.3
C63—C64—C65	110.3 (12)	C1C—C1B—C1A	117 (5)
C65—C64—H64A	109.6	C1C—C1B—H1BA	108.1
C65—C64—H64B	109.6	C1C—C1B—H1BB	108.1
C64—C63—H63A	109.1	C1B—C1C—H1CA	108.1
C64—C63—H63B	109.1	C1B—C1C—H1CB	108.1
H63A—C63—H63B	107.9	C1B—C1C—C1D	117 (5)
C62—C63—C64	112.3 (12)	H1CA—C1C—H1CB	107.3
C62—C63—H63A	109.1	C1D—C1C—H1CA	108.1
C62—C63—H63B	109.1	C1D—C1C—H1CB	108.1
N22—C27—H27	119.9	C1C—C1D—H1DA	110.3
C26—C27—N22	120.2 (19)	C1C—C1D—H1DB	110.3
C26—C27—H27	119.9	C1C—C1D—C1E	107 (3)
C59^iii—C60—C58	110.2 (12)	H1DA—C1D—H1DB	108.6
C59^iii—C60—H60A	109.6	C1E—C1D—H1DA	110.3
C59^iii—C60—H60B	109.6	C1E—C1D—H1DB	110.3
C58—C60—H60A	109.6	C1D—C1E—H1EA	108.5
C58—C60—H60B	109.6	C1D—C1E—H1EB	108.5
H60A—C60—H60B	108.1	H1EA—C1E—H1EB	107.5
C25—C26—H26	119.3	C1F—C1E—C1D	115 (5)
C27—C26—C25	121 (2)	C1F—C1E—H1EA	108.5
C27—C26—H26	119.3	C1F—C1E—H1EB	108.5
C64—C65—H65A	109.2	C1A—C1F—H1FA	107.4
C64—C65—H65B	109.2	C1A—C1F—H1FB	107.4
H65A—C65—H65B	107.9	C1E—C1F—C1A	120 (5)
C66—C65—C64	111.8 (14)	C1E—C1F—H1FA	107.4
C66—C65—H65A	109.2	C1E—C1F—H1FB	107.4
C66—C65—H65B	109.2	H1FA—C1F—H1FB	106.9
C63—C62—H62A	109.4	C27A—C26A—H26A	120.5
C63—C62—H62B	109.4	C25A—C26A—H26A	120.5
C63—C62—C61	111.2 (14)	C25A—C26A—C27A	119 (2)
H62A—C62—H62B	108.0	C26A—C27A—H27A	119.3
C61—C62—H62A	109.4	N22A—C27A—C26A	121 (2)
C61—C62—H62B	109.4	N22A—C27A—H27A	119.3
C65—C66—H66A	109.6	C23—N22A—Zn9	118.1 (12)
C65—C66—H66B	109.6	C27A—N22A—Zn9	120.6 (15)
C65—C66—C61	110.5 (12)	C27A—N22A—C23	121.2 (17)
H66A—C66—H66B	108.1	C24—C25A—C14	113 (2)
C61—C66—H66A	109.6	C26A—C25A—C14	124 (3)
C61—C66—H66B	109.6	C26A—C25A—C24	123 (3)
Zn7^v—N46—C47—C48	−165.6 (8)	C24—C23—N22A—Zn9	171.7 (10)
Zn7^v—N46—C51—C50	165.7 (10)	C24—C23—N22A—C27A	−3 (2)
Zn7—N16—C17—C18	165.7 (8)	C44—C43—C34—N39	−11.3 (14)
Zn7—N16—C21—C20	−165.5 (7)	C44—C43—C34—N35	168.8 (10)
Zn8^iv—N28—C29—C30	−175.7 (7)	C44—C43—C42—C41	−0.6 (16)
Zn8^iv—N28—C33—C32	178.2 (9)	C56—C55—C36—N37	170.6 (9)
Zn8—N40—C41—C42	−176.7 (8)	C56—C55—C36—N35	−10.5 (15)
Zn8—N40—C45—C44	175.6 (9)	C56—C55—C54—C53	−1.8 (18)
Zn9—N52—C53—C54	−177.8 (11)	C42—C43—C34—N39	167.9 (10)
Zn9—N52—C57—C56	177.1 (10)	C42—C43—C34—N35	−12.1 (14)
N15—C10—C19—C20	−173.7 (8)	C42—C43—C44—C45	−0.3 (17)
N15—C10—C19—C18	3.9 (12)	C53—N52—C57—C56	−0.5 (18)
N15—C14—C25A—C24	24 (3)	C57—N52—C53—C54	0 (2)
N15—C14—C25A—C26A	−163 (2)	C33—N28—C29—C30	1.5 (15)
N13—C12—C31—C30	149.0 (9)	C36—N37—C38—N39	5.0 (14)
N13—C12—C31—C32	−32.2 (14)	C36—N37—C38—C49	−176.3 (8)
N13—C14—C25A—C24	−161.0 (16)	C36—N35—C34—N39	1.2 (15)
N13—C14—C25A—C26A	13 (3)	C36—N35—C34—C43	−178.9 (8)
N16—C17—C18—C19	0.3 (15)	C36—C55—C56—C57	−179.2 (10)
N40—C41—C42—C43	1.3 (17)	C36—C55—C54—C53	178.9 (11)
N40—C45—C44—C43	0.6 (19)	C54—C55—C56—C57	1.5 (16)
N11—C10—C19—C20	7.4 (13)	C54—C55—C36—N37	−10.1 (14)
N11—C10—C19—C18	−175.0 (8)	C54—C55—C36—N35	168.8 (10)
N11—C12—C31—C30	−31.2 (13)	C23—N22—C27—C26	−5 (3)
N11—C12—C31—C32	147.5 (10)	C23—C24—C25A—C14	173.6 (15)
C10—N15—C14—N13	1.3 (14)	C23—C24—C25A—C26A	0 (3)
C10—N15—C14—C25	−171.1 (13)	C50—C49—C48—C47	−3.1 (15)
C10—N15—C14—C25A	176.2 (15)	C50—C49—C38—N39	−176.0 (9)
C10—N11—C12—N13	2.9 (13)	C50—C49—C38—N37	5.2 (14)
C10—N11—C12—C31	−176.9 (8)	C51—N46—C47—C48	5.4 (17)
C10—C19—C20—C21	175.0 (8)	C59—C58—C60—C59^iii	−58.3 (18)
C10—C19—C18—C17	−175.2 (9)	C64—C63—C62—C61	−52.6 (17)
C19—C20—C21—N16	0.2 (14)	C64—C65—C66—C61	58.4 (16)
C17—N16—C21—C20	2.5 (13)	C63—C64—C65—C66	−57.2 (16)
C20—C19—C18—C17	2.4 (14)	C63—C62—C61—C66	53.2 (18)
N22—C27—C26—C25	2 (3)	C27—N22—C23—C24	5 (2)
C30—C31—C32—C33	2.9 (16)	C60^iii—C59—C58—C60	58.2 (18)
C21—N16—C17—C18	−2.8 (14)	C26—C25—C14—N15	−174.2 (18)
C12—N13—C14—N15	−1.6 (14)	C26—C25—C14—N13	13 (3)
C12—N13—C14—C25	170.4 (14)	C26—C25—C24—C23	0 (3)
C12—N13—C14—C25A	−176.7 (14)	C65—C64—C63—C62	54.2 (17)
C12—N11—C10—N15	−3.2 (13)	C65—C66—C61—C62	−55.9 (18)
C12—N11—C10—C19	175.6 (8)	C76—C77—C78—C73	56 (2)
C12—C31—C32—C33	−175.9 (10)	C77—C76—C75—C74	53 (2)
C18—C19—C20—C21	−2.7 (13)	C77—C78—C73—C74	−58 (3)
C49—C48—C47—N46	−1.4 (17)	C75—C76—C77—C78	−55 (2)
C49—C50—C51—N46	0.4 (19)	C75—C74—C73—C78	58 (2)
N52—C53—C54—C55	1 (2)	C73—C74—C75—C76	−56 (2)
C55—C56—C57—N52	−0.3 (19)	C1—C2—C7—C6	−56 (2)
C31—C30—C29—N28	−1.6 (15)	C1—C3—C5—C6	56 (2)
C31—C32—C33—N28	−3.1 (18)	C2—C1—C3—C5	−58 (2)
C25—C24—C23—N22	−3 (2)	C3—C1—C2—C7	57.3 (19)
C48—C49—C38—N39	5.1 (14)	C3—C5—C6—C7	−55 (2)
C48—C49—C38—N37	−173.7 (9)	C5—C6—C7—C2	55 (2)
C48—C49—C50—C51	3.7 (16)	C11—C4—C15—C9	−58 (3)
C14—N15—C10—N11	1.3 (14)	C11—C8—C13—C9	55 (3)
C14—N15—C10—C19	−177.5 (8)	C13—C8—C11—C4	−56 (3)
C14—N13—C12—N11	−0.7 (14)	C13—C9—C15—C4	55 (3)
C14—N13—C12—C31	179.0 (8)	C15—C4—C11—C8	58 (3)
C14—C25—C24—C23	−174.9 (16)	C15—C9—C13—C8	−54 (3)
C14—C25—C26—C27	175 (2)	C22—C16—C28—C35	55 (5)
C41—N40—C45—C44	0.1 (18)	C22—C39—C37—C35	−50 (5)
C47—N46—C51—C50	−4.9 (18)	C16—C22—C39—C37	55 (5)
C29—N28—C33—C32	0.9 (17)	C39—C22—C16—C28	−57 (5)
C29—C30—C31—C12	178.2 (9)	C28—C35—C37—C39	46 (5)
C29—C30—C31—C32	−0.6 (15)	C37—C35—C28—C16	−51 (5)
C38—N39—C34—N35	−2.5 (15)	Zn9A—N22—C23—C24	169.2 (10)
C38—N39—C34—C43	177.6 (8)	Zn9A—N22—C27—C26	−169.4 (16)
C38—N37—C36—N35	−6.4 (14)	Zn9A—N52—C53—C54	178.8 (11)
C38—N37—C36—C55	172.3 (9)	Zn9A—N52—C57—C56	−179.2 (10)
C38—C49—C48—C47	175.8 (10)	C1A—C1B—C1C—C1D	51 (9)
C38—C49—C50—C51	−175.3 (10)	C1B—C1A—C1F—C1E	41 (11)
C34—N39—C38—N37	−0.9 (14)	C1B—C1C—C1D—C1E	−49 (8)
C34—N39—C38—C49	−179.6 (8)	C1C—C1D—C1E—C1F	48 (9)
C34—N35—C36—N37	3.6 (14)	C1D—C1E—C1F—C1A	−45 (10)
C34—N35—C36—C55	−175.2 (9)	C1F—C1A—C1B—C1C	−40 (9)
C34—C43—C44—C45	178.9 (10)	C26A—C27A—N22A—Zn9	−174.8 (17)
C34—C43—C42—C41	−179.8 (9)	C26A—C27A—N22A—C23	0 (3)
C45—N40—C41—C42	−1.0 (17)	C27A—C26A—C25A—C14	−176 (2)
C24—C25—C14—N15	0 (3)	C27A—C26A—C25A—C24	−3 (4)
C24—C25—C14—N13	−172.5 (18)	C25A—C24—C23—N22A	3 (2)
C24—C25—C26—C27	0 (3)	C25A—C26A—C27A—N22A	3 (4)

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