DMSO solvates of tert-butyl­calix[6]arene and related multisolvent structures

tert-Butyl­calix[6]arene (TBC6) exhibits a rich crystal energy landscape, with structural diversity driven by macrocycle conformation, guest inclusion and self-assembly. Using multicomponent crystallization mixtures containing DMSO and additional solvents (e.g. DMF, chloro­benzene, 1,2-di­chloro­benzene, anisole, THF), we obtained seven new TBC6 solvates. One structure, crystallized in the presence of pyridine, adopts a winged-cone conformation with a bilayer arrangement in the crystal. The remaining six are isostructural and feature a columnar packing of TBC6 in a 1,2,3-alternate conformation stabilized by four strong interactions with DMSO: two hydrogen bonds and two C—H⋯π interactions. Notably, DMSO in the TBC6 cavity is released at elevated temperatures (∼200°C), consistent with its stronger binding energy as calculated using DFT methods. TBC6–TBC6 interactions, both within and between columns, dominate the crystal packing, with intracolumnar contacts contributing twice as much stabilization as intercolumnar ones, where additional solvent guests are located. Hirshfeld surface analysis supports these findings, highlighting extensive contact areas between TBC6 molecules. This study contributes to understanding how solvent properties, interaction energies, and packing preferences drive the solid-state organization of calixarenes—molecules with broad applications in separation, recognition, and supramolecular chemistry.

1. Introduction

Calix[6]arenes are macrocyclic compounds composed of six phenolic units interconnected via methyl­ene bridges at the ortho positions (C-2 and C-6). Their unique structural features, particularly their conformational flexibility, enable them to engage in non-covalent interactions with guest molecules (Baldini et al., 2020; de Fátima et al., 2009; Muley et al., 2024; Wu et al., 2024; Nag & Rao, 2022). These interactions extend beyond small molecules to include proteins (Flood et al., 2024; Alex et al., 2019; Flood et al., 2022), making calix[6]arenes valuable models for studying non-covalent interactions in various systems. (Amezcua et al., 2024; Hurley et al., 2023).

Beyond fundamental research applications, calix[6]arenes show significant potential in practical uses. Their water-soluble derivatives exhibit low cytotoxicity and immunogenicity, making them suitable for drug delivery systems, photodynamic therapy, and enzyme mimicry (Razuvayeva et al., 2020; Paclet et al., 2006; Talukdar et al., 2023; Cvetnić et al., 2024). Specific examples of their applications include their use as stationary phases in capillary gas chromatography (e.g. tert-butyl­(tetra­decyl­oxy)calix[6]arene) (Sun et al., 2019), selective extraction agents for bioactive molecules from natural products (e.g. 4-tert-butyl-calix[6]arene) (Segneanu et al., 2016) and as active ingredients in emulsions for treating uranium skin contamination (1,3,5-OCH₃-2,4,6-OCH₂COOH-p-tert-butyl­calix[6]arene) (Phan et al., 2013).

The conformational diversity of calix[6]arenes further enhances their versatility. Molins et al. (1992) characterized the winged-cone conformation, where four benzene rings orient perpendicular to the molecular base while two rings at the 1,4-positions remain flat. In contrast, the 1,2,3-alternate conformation features three hydroxyl groups on the upper rim and three on the lower rim (Fig. 1). Low-temperature solution NMR spectroscopy identifies the winged-cone as the predominant conformation (Martins et al., 2017), with energy differences of 50 kJ mol⁻¹ (winged-cone) and 66 kJ mol⁻¹ (1,2,3-alternate) relative to the pinched cone conformation of p-tert-butyl­calix[6]arene (TBC6, Fig. 1). (Wolfgong et al., 1996). The preferred conformation depends on para-position substituents: sulfate derivatives favor the 1,2,3-alternate form, while bulky groups (e.g. benzyl, tert-butyl) stabilize the pinched cone.

Figure 1 Structure of TBC6 in the 1,2,3-alternate conformation, viewed from the top (left) and the side (right). Aromatic rings are designated A-type and B-type. Hydrogen atoms are omitted for clarity.

Crystallographic studies provide further insights into these conformations. While calix[6]arenes typically adopt the pinched-cone conformation in the solid state, TBC6 forms a 1,2,3-alternate conformation when crystallized with di­methyl sulfoxide (DMSO) (Suwinska, 2016). Recent studies have identified new winged-cone structures with solvents including DMSO, di­methyl­formamide (DMF) and pyridine (Martins et al., 2017; Malinska, 2021), which commonly form layered TBC6–solvent arrangements.

Typically, TBC6 solvates crystallize in monoclinic space group P2₁/c, with one guest molecule occupying the TBC6 cavity (interaction energy of approximately −50 kJ mol⁻¹). The apolar surface area to volume ratio (aPSA/V) serves as a useful metric for distinguishing between exclusion and inclusion complexes, with a threshold value of 40. Solvent size significantly influences crystal packing, where small molecules (< 100 ų) promote offset bilayer packing through strong TBC6 dimers (interaction energies < −110 kJ mol⁻¹), while larger molecules prevent bilayer formation (Malinska, 2022).

TBC6 forms isostructural 1:1 complexes with various solvents (cyclo­hexane, benzene, toluene etc.), while different stoichiometries emerge at higher temperatures (1:3 for benzene/pyridine/DCM) or with small guests (1:2–1:4 for DCM; 1:2–2:3 for aceto­nitrile). Notably, TBC6 selectively incorporates chloro­benzene from 12 solvent mixtures (Zaorska et al., 2023), demonstrating potential for solvent purification. This work extends these findings through systematic analysis of TBC6–DMSO–solvate crystal structures.

2. Experimental

2.1. Crystallization

TBC6 was purchased from Sigma Aldrich (USA). All solvents used for crystallization were purchased from POCH SA (Poland). All chemicals purchased were reagent grade and were used without further purification. For crystallization experiments, TBC6 was dissolved in mixtures of miscible solvents, prepared with equal volumes of each component, resulting in a single-phase system. Water was not considered as a potential component, since TBC6 is insoluble in water. In all cases, samples containing DMSO were handled in closed vials to avoid moisture uptake; under these conditions we have never observed precipitation of TBC6. Samples of TBC6 were dissolved with solvent mixtures that contain DMSO at values of temperature in range 25°C to 60°C. Heated samples were slowly cooled down and all samples were left for slow evaporation in an incubator at 24.5°C. Below details are given of the crystallization experiments that lead to obtaining crystals 1–7.

2.1.1. 2TBC6·2DMSO·8DMSO (1)

TBC6 (20.8 mg) was dissolved in a mixture of DMSO, benzene, di­chloro­methane (DCM) and pyridine (0.60 ml each) at room temperature. Crystals of 1 formed after a week.

2.1.2. TBC6·2DMSO·DMF (2)

TBC6 (10.5 mg) was dissolved in a solvent mixture containing DMSO, ethyl acetate, DMF and pyridine (0.20 ml of each) at room temperature. Crystals of 2 formed after a week.

2.1.3. TBC6·2DMSO·0.66DMSO·0.34anisole (3)

TBC6 (3.5 mg) was dissolved in a solvent mixture containing DMSO, anisole and n-heptane (0.35 ml of each) at 60°C. The crystallization sample was then slowly cooled to room temperature and the solution was left for slow evaporation which resulted in the crystallization of the desired compound. Crystals of 3 formed after 15 days.

2.1.4. TBC6·2DMSO·0.63chlorobenzene·0.37benzene (4)

TBC6 (4.7 mg) was dissolved in a solvent mixture containing DMSO, benzene, pyridine, DCM, cyclo­hexane, toluene, methyl acetate, THF, chloro­benzene, anisole, n-heptane and MeCN (0.1 ml of each) at room temperature. Crystals of 4 formed after a week.

2.1.5. TBC6·3DMSO (5)

TBC6 (10.0 mg) was dissolved in a solvent mixture containing DMSO and ethanol (0.40 ml of each) at 40°C. The crystallization sample was then slowly cooled to room temperature and the solution was left for slow evaporation (at room temperature, incubator, 24.5°C) which resulted in crystallization of the final compound. The first crystals of 5 formed after two weeks.

2.1.6. TBC6·2DMSO·0.41(1,3-dichlorobenzene)·0.59THF (6)

TBC6 (10 mg) was dissolved in a solvent mixture containing 1,2-di­chloro­benzene, 1,3-di­chloro­benzene, 1,4-di­chloro­benzene (0.07 ml of each) and DMSO, benzene, pyridine, DCM, cyclo­hexane, toluene, methyl acetate, THF, chloro­benzene, anisole, n-heptane, MeCN, ethyl acetate (0.20 ml of each) at room temperature. Crystals of 6 formed after six days.

2.1.7. 2TBC6·4DMSO·2(1,2-dichlorobenzene) (7)

TBC6 (10 mg) was dissolved in a solvent mixture containing DMSO and 1,2-di­chloro­benzene (0.2 ml of each) at room temperature. Crystals of 7 formed after 11 days.

2.2. Single-crystal X-ray diffraction measurements

Colorless transparent well formed complex crystals were used to collect X-ray diffraction data on an Agilent SuperNova diffractometer controlled by CrysAlis PRO (Rigaku, 2015) software and equipped with a Cu Kα micro-focus X-ray source (λ = 1.54 Å, 50.0 kV, 0.8 mA) and a HyPix detector. Experiments were carried out at 100.0 (2) K using an Oxford Cryosystems cooling device. Crystals were mounted on a MiTeGen mount with a droplet of immersion oil and immediately cooled. Each crystal was positioned 54.0 mm from the detector. Indexing and integration were performed with CrysAlis PRO software. Selected crystallographic data are found in Table 1 and full data are in Table S1.

Table 1
Selected experimental details of data collection of 1–7

Experiments were carried out at 100 K with Cu Kα radiation using a SuperNova, Dual, Cu at home/near, HyPix. Full experimental details of data collection, data reduction, and data refinement of 1–7 are available in Table S1 and in the CIF.

	1	2	3	4
Formula	2TBC6·2DMSO·8DMSO	TBC6·2DMSO·DMF	TBC6·2DMSO·0.66DMSO·0.34anisole	TBC6·2DMSO·0.63chlorobenzene·0.37benzene
Chemical formula	2C2H6OS·2C66H84O6·8C2H6SO	2C2H6OS·C66H84O6·C3H7NO	2.662C2H6OS·C66H84O6·0.338C7H8O	2C2H6OS·0.634C6H5Cl·C66H84O6·0.366C6H6
Mr	2102.91	1202.68	1217.79	1229.56
Crystal system, space group	Triclinic, P1	Triclinic, P1	Triclinic, P1	Triclinic, P1
a, b, c (Å)	13.3001 (6), 14.4711 (7), 22.2286 (14)	15.7313 (3), 15.9323 (3), 17.2805 (3)	15.6856 (2), 16.1397 (2), 17.2786 (2)	15.8827 (3), 16.0420 (3), 17.2929 (3)
α, β, γ (°)	76.056 (5), 74.698 (5), 74.565 (4)	112.7464 (18), 116.3321 (18), 91.3671 (15)	113.002 (1), 116.277 (1), 91.356 (1)	112.768 (2), 116.199 (2), 91.653 (1)
V (Å^3)	3910.1 (4)	3478.37 (13)	3506.41 (8)	3537.57 (13)
Z	1	2	2	2
Refinement
R[F^2 > 2σ(F^2)], wR(F^2), S	0.088, 0.243, 1.03	0.065, 0.199, 1.08	0.057, 0.163, 1.07	0.043, 0.117, 1.06
No. of reflections	15380	13696	14757	14895
No. of parameters	1284	827	886	864
No. of restraints	1051	84	33	38
Δρmax, Δρmin (e Å^−3)	0.41, −0.38	1.54, −1.63	0.86, −0.90	0.75, −0.53
CCDC number	2446419	2446418	2446422	2446424

	5	6	7
Formula	TBC6·3DMSO	TBC6·2DMSO·0.41(1,3-dichloro­benzene)·0.59THF	2TBC6·4DMSO·2(1,2-dichloro­benzene)
Chemical formula	3C2H6OS·C66H84O6	2C2H6OS·C66H81.05O6·C4.835H6.33Cl0.835O0.582	C6H4Cl2·2C2H6OS·C66H84O6
Mr	1207.71	1229.94	1276.57
Crystal system, space group	Triclinic, P	Triclinic, P	Monoclinic, P21/n
a, b, c (Å)	15.9943 (4), 16.1631 (4), 16.9876 (4)	15.7755 (3), 16.1225 (3), 17.2814 (2)	27.75588 (14), 16.68904 (7), 33.30961 (18)
α, β, γ (°)	117.382 (3), 113.315 (3), 91.961 (2)	113.063 (1), 116.216 (2), 91.229 (1)	90, 111.0531 (6), 90
V (Å^3)	3452.93 (18)	3525.90 (12)	14399.68 (13)
Z	2	2	8
R[F^2 > 2σ(F^2)], wR(F^2), S	0.052, 0.146, 1.05	0.109, 0.316, 1.04	0.037, 0.101, 1.04
No. of reflections	13550	13866	30310
No. of parameters	787	776	1736
No. of restraints	0	38	1
Δρmax, Δρmin (e Å^−3)	0.65, −0.57	4.85, −1.98†	0.56, −0.53
CCDC number	2446420	2446421	2446423

†High residual density peaks suggest the presence of an additional solvent molecule; however, it could not be modeled as an atomic site and lies too close to the 1,3-di­chloro­benzene and THF molecules to allow the use of a solvent-mask procedure.

2.3. Structure solution and refinement

Structures were solved using SHELXT (Sheldrick, 2015) and refined using SHELXL (Sheldrick, 2015) in Olex2 (Dolomanov et al., 2009) software. Refinement was based on F² for all reflections except those with negative intensities. Weighted R factors (wR) and all goodness-of-fit values (S) were based on F², whereas conventional R factors were based on amplitudes, with F set to zero for negative F². Atomic scattering factors were taken from International Tables for Crystallography (Prince & Spiegelman, 1992).

Disorders were found in the structures 1–4 and 6–7. Disorder was refined in these structures. If necessary, restraints on bonds (1–4, 6, 7), thermal parameters (3) as well as constraints on thermal parameters (1–4, 6) were applied. Mostly, rotational disorder occurs within the tert-butyl groups without affecting the quaternary carbons. However, if the more than one tert-butyl group is disordered, then the occupancies between those groups may be different. These occupancies are as follows: 1 0.50/0.50, 2 0.57/0.43 and 0.58/0.42, 3 0.66/0.34, 4 0.54/0.46, 0.73/0.27 and 0.85/0.15, 6 0.70/0.30 and 7 0.78/0.22. Disorder of the solvents was found in the structures 1, 2, 3, 4 and 6. Rotational disorder occurs for the DMSO molecule in structure 1 (0.62/0.38) and DMF solvent in structure 2 (0.75/0.25). Substitutional disorder occurs for structures 3, 4 and 6, with a different solvent at the same position i.e. 3 DMSO and anisole (0.66/0.34), 4 chloro­benzene and benzene (0.63/0.37) and 6 THF and 1,2-di­chloro­benzene (0.59/0.41).

In the structure 1, diffuse electron densities were found in the difference Fourier maps and are ascribable to nonstoichiometric solvent molecule charge densities. However, even after several trial refinements, attempts to assign these weak residual electron-density peaks to low-occupancy atomic sites were unsuccessful, and the data were processed with PLATON SQUEEZE (Spek, 2015) prior to the final refinement. A solvent mask was calculated and 343 electrons were found in a volume of 864 ų in one void per unit cell. This is consistent with the presence of eight C₂H₆SO per asymmetric unit, which corresponds to 336 electrons per unit cell.

2.4. Theoretical calculations

Bond lengths involving H atoms were normalized to mean neutron values using the LSDB software (Jarzembska et al., 2017). In the case of disordered structures, calculations were performed using the atomic positions corresponding to the major-occupancy sites.

Energy framework calculations were carried out with CrystalExplorer 3.3 (Turner et al., 2014), using the Hartree–Fock method with the 3-21G basis set. Frameworks were visualized along the a, b and c axes with a scale factor of 50 and an energy threshold of 5 kJ mol⁻¹ (Table S7).

Counterpoise-corrected interaction energies were calculated with Gaussian16 (Frisch et al., 2016) for selected dimers extracted from the crystal structures. These calculations employed density functional theory with the B3LYP functional and the 6-31G(d,p)_6d_10f basis set, including dispersion corrections (Grimme et al., 2010). The basis set superposition error was accounted for by applying the standard counterpoise correction (Boys & Bernardi, 1970; Simon et al., 1996).

At the same level of theory, three representative conformations of TBC6 (low-energy pinched cone, winged-cone and 1,2,3-alternate) were extracted from crystal structures. Geometry optimizations were performed to assess the relative conformational energies.

2.5. Thermogravimetric analysis

To confirm the presence of solvent mixtures in the selected structures, i.e. 2 and 5 thermogravimetric analyses (DSC-TGA) were performed using a Mettler-Toledo Star. Al₂O₃ was used as the reference material, and the heating and cooling rates were 5 K min⁻¹ with an air flux of 90 cm³ min⁻¹. The data are presented in Fig. S1. DSC–TGA measurements were performed only for selected structures, because crystals of several solvates were too large and required grinding prior to analysis, which induced desolvation/recrystallization and produced phases different from the single-crystal forms (to be reported separately). Composition for these samples was determined by single-crystal X-ray diffraction modelling. For each sample, at least 20 single crystals were examined and yielded consistent unit-cell parameters (within experimental uncertainty), indicating that the single-crystal composition is representative of the bulk. Visual inspection of the bulk material indicated homogeneous batches, with crystals of similar size and morphology.

3. Results and discussion

3.1. TBC6 solvate structures

Seven TBC6 solvate structures (1–7) were obtained from crystallization experiments using various solvent mixtures and characterized by single-crystal X-ray diffraction. The asymmetric units are shown in Fig. 2.

Figure 2 Asymmetric units of 1–7 shown from selected views (either from the top or from the side). Hydrogen atoms bonded to carbon (non-polar hydrogens) are omitted for clarity. TBC6 is shown as solid lines with a semi-transparent van der Waals surface, and solvent molecules are shown as sticks. Hydrogen bonds are shown as green dashed lines. Views from the top and the side for all structures are provided in Fig. S2.

Structure 1 belongs to the family of layered TBC6 structures, similar to the previously reported DMSO solvate REGWEI (Martins et al., 2017) (Table S3) and pyridine solvates (Malinska, 2021). It adopts a double-layer arrangement built from TBC6 molecules in the winged-cone conformation, each containing one DMSO molecule in the cavity. The structure crystallizes in triclinic space group P1 with two TBC6 molecules in the asymmetric unit, each forming hydrogen bonds with an included DMSO molecule. The O atom of DMSO accepts two hydrogen bonds from opposite hydroxyl groups of TBC6. In this conformation, the phenyl rings lie relatively flat, enabling closer approach of the hydroxyl groups. Within each layer, every TBC6 molecule is surrounded by six neighbors via C—H⋯π interactions. Adjacent layers interact through dispersive contacts between tert-butyl groups, resulting in a shift of approximately half the TBC6 length; the tert-butyl groups act as lids closing the TBC6 binding pockets. Additional disordered solvent molecules form alternating layers, which could not be modeled explicitly and were treated using the solvent-masking procedure.

The key structural difference between REGWEI and structure 1 lies in the relative orientation of the double layers. In REGWEI, tert-butyl groups of neighboring TBC6 molecules are positioned face-to-face, giving an interlayer spacing (averaged over six O atoms) of 15.31 Å. In contrast, in structure 1, the tert-butyl groups of one layer interdigitate with those of the next, resulting in a shorter interlayer distance of 14.17 Å. Thus, structure 1 represents a more compact layered packing compared to REGWEI.

Structures 2–7 exhibit a 1:3 TBC6–guest ratio. In all of these, TBC6 adopts a 1,2,3-alternate conformation stabilized by four intramolecular and two intermolecular hydrogen bonds involving DMSO molecules (Tables S10–S16). Although the 1,2,3-alternate and winged-cone conformations (Fig. 2) recalculated to be higher in energy than the pinched-cone form (by ca 52.7 and 49.9 kJ mol⁻¹, respectively), both appear in the solid state, stabilized by favorable TBC6–guest and TBC6–TBC6 interactions. This demonstrates that crystal packing stabilization can overcome intrinsic conformational preferences.

In all structures 2–7, at least two DMSO molecules per TBC6 unit are present (Fig. 2). The 1,2,3-alternate conformation is defined by the alternating orientation of hydroxyl groups: three above and three below the mean macrocyclic plane. This conformational change results from the disruption of two of the six intramolecular hydrogen bonds that stabilize the lowest-energy, pinched-cone conformation. In this alternate arrangement, the same hydroxyl groups form four intramolecular hydrogen bonds across all structures in the series.

Each of these crystal structures contains three guest solvent molecules per TBC6: two DMSO molecules and one additional solvent of a different type. While minor geometric variations are observed among them, the conformation of TBC6 is well preserved. These differences primarily arise from variations in the size and nature of the guest molecules (Table S2).

In addition, each TBC6 molecule interacts with four DMSO molecules located above and below it, forming hydrogen bonding and C—H⋯π-interaction motifs labeled I, I′, II and II′, as shown in Fig. 3. Motifs I and I′ differ in the hydroxyl group acting as hydrogen-bond acceptor: motif I involves a terminal hydroxyl group from one triad, engaged in a single intramolecular hydrogen bond; motif I′ involves a central hydroxyl group from the opposite triad, accepting two intramolecular hydrogen bonds.

Figure 3 TBC6–solvent interaction motifs in presented structures, based on the example of structure 4. Motifs I, I′, II and II′ are intracolumnar guests, whereas motif III is intercolumnar guest. Motifs I and I′ are hydrogen bonds, whereas motifs II, II′, and III are C—H⋯π interactions.

The symmetry-equivalent DMSO molecule involved in motif I occupies the cavity of a neighboring TBC6 molecule and forms a network of C—H⋯π interactions, where the methyl groups of DMSO act as hydrogen donors. This is designated as motif II. Similarly, the DMSO involved in motif I′ fills the remaining void and forms additional C—H⋯π interactions with TBC6, referred to as motif II′. These interactions help to extend the structure into extended columns; a feature common to all structures 2–7 (Fig. 4).

Figure 4 (a) Crystal packing of 4 viewed along a (top) and along b (bottom). The view along a shows four columns; the view along b shows two columns in side profile. Columns comprise TBC6 and DMSO; chlorobenzene molecules occupy intercolumnar sites. Hydrogen bonds are shown as green dashed lines. Top and side views of a column for all structures are provided in Table S3. (b) TBC6–TBC6 motifs IV and V within a single column. H atoms are omitted for clarity; hydrogen bonds are shown as orange dashed lines. A, B and C denote symmetry-related TBC6 molecules.

The intercolumnar solvent molecule provides minor structural diversity. In structures 2, 5 and 7 there are single solvent molecules: DMF in structure 2, DMSO in structure 5 and 1,2-di­chloro­benzene in structure 7. In contrast, structures 3, 4 and 6 contain two solvent molecules in substitutional disorder, with their occupancies summing to one. Specifically, in structure 3, the disordered site is occupied by DMSO and anisole, with occupancies of 0.66 and 0.34, respectively. In structure 4, the intercolumnar guests are chloro­benzene and benzene, with occupancies of 0.63 and 0.37, respectively. Structure 6 contains THF and 1,3-di­chloro­benzene as the disordered guests, with occupancies of 0.59 and 0.41, respectively. These lateral interactions between TBC6 and the intercolumnar solvent molecules will be referred to as motif III. Across all structures, the solvent molecules fill between 22.1% and 31.3% of the unit-cell volume, as summarized in Table S9.

The extended columns are formed through alternating interactions between TBC6 and DMSO molecules, demonstrating that this packing motif is consistently favored regardless of the identity of the additional solvent used during crystallization. These other solvents simply occupy the space between the columns (Figs. 4 and 5, and Table S3). Each column consists of intracolumnar DMSO molecules that connect TBC6 molecules through a combination of hydrogen bonds and C—H⋯π interactions. Because the DMSO molecules fit snugly into the cavity of TBC6, the macrocycles still can engage in C—H⋯π interactions, where the donor C—H groups originate from the tert-butyl substituents. Since each TBC6 molecule interacts with different DMSO molecules above and below, two distinct types of interactions between neighboring TBC6 molecules within the columns can be distinguished—referred to as motifs IV and V [Fig. 4(b)]. Both involve C—H⋯π contacts, but differ in geometry due to variations in the binding modes of the DMSO molecules and their involvement in hydrogen bonding.

Figure 5 TBC6–TBC6 interactions between the columns: motifs (a) VI, VII, and (b) VIII, based on the example of structure 2.

The TBC6 molecules also interact with neighboring columns through a network of weak dispersive forces (Table S6). Due to the elliptical shape of the TBC6 macrocycle—with one side shorter and the other longer—two distinct modes of intercolumnar interaction are observed. The shorter sides engage in π–π stacking interactions between phenyl rings, while the longer sides participate in non-directional van der Waals contacts through tert-butyl groups, which fit into the voids formed by adjacent tert-butyl substituents from neighboring TBC6 molecules (Fig. 5).

The π–π stacking interactions are classified into two distinct types. In motif VI, the phenyl rings stack in a slightly shifted arrangement with hydroxyl groups positioned close to one another. In motif VII, the stacking is offset such that tert-butyl groups are brought into closer proximity. Motifs VI and VII alternate within a single plane [Fig. 5(a)]. On the longer sides of the macrocycle, the tert-butyl groups interdigitate in two characteristic ways: either with four interdigitating tert-butyl groups (motif VIII) or with two interacting groups (motif IX, Table S6).

The third guest solvent molecule (motif III) lies between these interdigitating tert-butyl motifs, occupying the interstitial space between columns. Intercolumnar solvent molecules are located between TBC6 molecules forming motif VI and are outside the TBC6 molecules in motif VII. Perpendicular to motifs VI (A⋯A) and VII (B⋯B), TBC6 molecules form motif VIII [Fig. 5(b)], a repetitive, alternating pattern C⋯D/D⋯C with one solvent molecule in between. In structure 7, motif III is positioned differently: on one side near a tert-butyl group, and on the other stabilized by C—H⋯π interactions, bringing it closer to the TBC6 molecule.

Isostructurality was assessed using structure 2 as a reference, with heavy-atom overlays against structures 3–7. RMSD values were: 2–3: 0.09, 2–4: 0.30, 2–5: 0.59, 2–6: 0.44 and 2–7: 1.98. According to these results, structures 2, 3 and 4 are unambiguously isostructural. The RMSD values obtained for structures 5 and 6 are somewhat higher but still within the range generally considered acceptable for isostructurality, and their packing motifs closely match that of structure 2 (Fig. 6). In contrast, structure 7 crystallizes in space group P2₁/n with two TBC6 molecules, four DMSO molecules and two 1,2-di­chloro­benzene molecules in the asymmetric unit, and therefore cannot be regarded as isostructural with the others. Notably, structure 7 exhibits the highest solvent content, with guest molecules occupying 31.3% of the unit-cell volume (Table S9), yet it also shows the highest theoretical density among the analyzed structures (Table S1).

Figure 6 Crystal packing of structures 2–6 viewed along the c axis. Structure 7 is shown as the unit cell viewed along the b axis (left) and as a 2 × 2 × 2 supercell rotated by 69° counterclockwise (right). For clarity, H atoms are omitted; intracolumnar DMSO molecules are colored yellow. Other solvent species are colored as follows: 2, DMF (pink); 3, anisole (cyan); 4, chlorobenzene and benzene (blue); 6, 1,3-dichlorobenzene and THF (violet); 7, 1,2-dichloro­benzene (green). Packing views along the a, b and c axes for all structures (2–7) are provided in Table S3.

Structure 5 contains DMSO molecules in both intracolumnar and intercolumnar positions. It was also compared with two previously reported solvates of TBC6 with DMSO, both adopting the 1,2,3-alternate conformation: REGWIM (Martins et al., 2017) and NUBMIG (Wolfgong et al., 1996) (CCDC refcodes). In these previously reported structures, the TBC6:DMSO ratios are 1:2 and 2:5, respectively. Despite the differences in stoichiometry, structures 5 and NUBMIG are isostructural. In contrast, REGWIM forms similar TBC6–DMSO columns, but lacks intercolumnar DMSO molecules–in this case, only the columns are present, with no additional guest molecules occupying the space between them (Fig. 7, Table S4).

Figure 7 Crystal packing of the TBC6·DMSO solvates viewed along a for REGWIM and NUBMIG, and along c for 5. For clarity, H atoms are omitted; intracolumnar DMSO molecules are colored yellow and intercolumnar DMSO molecules are colored orange. Packing views along a, b and c for all structures are provided in Table S3).

As expected, analysis of Hirshfeld surfaces [Figs. 8(a) and S4] showed that the strongest interactions occur for contacts between TBC6 and DMSO molecules via both, hydrogen bonds and C—H⋯π interactions, mostly through H⋯H, H⋯C and H⋯O contacts. [Fig. 8(b)] Interactions through C⋯S, O⋯S, N⋯H, Cl⋯O and O⋯O contacts have negligible contribution and were assigned as `other'. The average volume of Hirshfeld surface for structures that adopt 1,2,3-alternate conformation (2–7) is 1405 ų and the average surface area is equal to 1028 Ų.

Figure 8 Interactions in the structures (a) visualized as Hirshfeld surfaces and (b) percentage contribution of particular contacts.

3.2. Intermolecular interactions

The intermolecular interactions in the crystal structures of TBC6 solvates can be divided into TBC6–solvent motifs (I–III) and TBC6–TBC6 motifs (IV–IX). TBC6–solvent motifs are illustrated in Fig. 3, where motifs I and I′ involve hydrogen bonding, while motifs II and II′ represent C—H⋯π interactions within the TBC6 cavity. These interactions are confined within columns. Motif III corresponds to the interaction between TBC6 and an intercolumnar guest molecule.

TBC6–TBC6 interactions, presented in Fig. 9 and Table S6, include intra-column interactions (motifs IV and V) and inter-column interactions (motifs VI–IX). Due to the distinct conformation of structure 1, its interactions are discussed separately (Fig. S3).

Figure 9 Selected TBC6–TBC6 structural motifs from the TBC6 solvates with 1,2,3-alternate conformation.

The calculated interaction energies (Tables 2 and S5) show that motif II′ (C—H⋯π interaction) is the strongest TBC6–guest interaction for structures 2–7, with energies consistently below −80 kJ mol⁻¹ (Table 2). This interaction is stronger than both hydrogen-bonding motifs (I and I′). Among the hydrogen-bonded motifs, motif I′, which involves shorter hydrogen-bond distances (Tables S11–S16), is consistently stronger than motif I. Notably, motifs I′ and II′ are formed between symmetry-equivalent molecules.

Table 2
Interaction energies (in kJ mol⁻¹) for selected TBC6–solvent (I–III) and TBC6–TBC6 (IV–IX) structural motifs in crystal structures 1–7

Due to differences in molecular conformation and crystal packing, the TBC6–solvent and TBC6–TBC6 motifs differ between structure 1 and structures 2–7, as shown in Figs. S3 and 9, respectively. Motifs I′, II and II′ are absent in structure 1. Some motifs in structure 7 occur twice because multiple independent molecules are present in the asymmetric unit. Pairwise interaction energies were computed with the counterpoise correction in Gaussian at the B3LYP/6-31G(d,p) level with added 6d/10f polarization functions.

		Motifs
	Guest	I	I′	II	II′	III	IV	V	VI	VII	VIII
1	DMSO	−120.2	n/a	n/a	n/a	n/a	−90.9	−45.9	−20.7	−19.1	−33.3
2	DMSO:DMF (2:1)	−67.3	−80.6	−49.7	−80.1	−38.8	−71.9	−102.0	−45.2	−24.6	−27.4
3	DMSO:anisole (2:1)	−66.9	−79.6	−50.2	−80.7	−37.4	−88.4	−95.9	−44.4	−23.5	−22.3
4	DMSO:chloro­benzene (2:1)	−66.8	−78.5	−51.3	−83.7	−38.9	−78.3	−93.8	−38.3	−24.2	−26.2
5	DMSO	−67.6	−72.7	−54.3	−86.4	−37.2	−95.5	−82.7	−52.7	−33.9	−25.4
6	DMSO:THF (2:1)	−59.6	−77.1	−53.0	−84.8	−31.3	−91.5	−97.7	−43.4	−24.4	−25.9
7	DMSO:1,2-di­chloro­benzene (2:1)	−68.3	−79.0	−52.2	−79.6	−36.9	−87.1	−92.3	−52.6	−33.6	−26.8
		−70.9	−72.9	−61.8	−80.6	−36.3		−93.3	−66.6

Motif III, representing the intercolumnar guest, shows moderate stabilization, with the most favorable energy observed for chloro­benzene in structure 4 (−38.9 kJ mol⁻¹). Other solvents yield similar interaction strengths, typically ranging from −31.3 to −38.9 kJ mol⁻¹. Although these interactions are weaker compared to other motifs, they are consistent across all solvents studied.

Among the TBC6–TBC6 interactions, motifs IV and V (intra-columnar) are generally the most stabilizing. Motif IV is the strongest interaction in structure 5 (−95.5 kJ mol⁻¹), while motif V is the dominant interaction in structures 2, 3, 6 and 7, with values as low as −102.0 kJ mol⁻¹ (structure 2). These strong stabilizing interactions explain why columnar packing is a common feature across all these structures.

In contrast, inter-column interactions (motifs VI–IX) are significantly weaker, typically about half as strong as intra-column interactions, which may account for the presence of the third solvent molecule between columns. Motifs VII–IX show relatively modest contributions. For example, motif VII ranges from −23.5 to −33.9 kJ mol⁻¹, and motif IX from −18.9 to −26.4 kJ mol⁻¹.

3.3. Influence of solvent properties on the crystal forms of TBC6

Previous studies demonstrated that TBC6 can purify solvent mixtures by selectively removing chloro­benzene, with solvent size playing a crucial role in molecular recognition (Zaorska et al., 2023). In this work, we present analogous examples using solvent mixtures containing DMSO. Our results indicate that DMSO competes effectively with other solvents, including chloro­benzene; though its selectivity is incomplete. To elucidate these trends, we analyzed solvent properties such as density, relative polarity, dipole moment, dielectric constant, molecular weight, topological polar surface area, and standard enthalpy of formation at 298 K, as summarized in Table S8. No clear trends were observed for the other properties considered beyond density and enthalpy.

For crystallizations involving mixtures of up to four solvents (2, 3, 5 and 6), the intercolumnar guest molecule consistently exhibits a higher density than DMSO. For example, in 5 (DMSO/ethanol), ethanol—a protic solvent that typically does not form stable complexes with TBC6—was excluded from the intercolumnar site due to its lower density (0.81 g cm⁻³ versus 0.99 g cm⁻³ for DMSO). In 3 (DMSO/anisole/n-heptane), the similar densities of DMSO (0.94 g cm⁻³) and anisole (0.99 g cm⁻³) led to their co-occupancy in the intercolumnar space (total occupancy = 1).

A second trend emerged for the standard enthalpy of formation Δ_fH^o_298 K(liquid): intercolumnar guests generally had higher Δ_fH^o_298 K(liquid) values than DMSO (−239 kJ mol⁻¹). For instance, in 5, DMSO (higher Δ_fH^o_298 K(liquid) than ethanol) occupied the intercolumnar site. These trends were partially observed in 4 and 6 (crystallized from 12- and 16-solvent mixtures, respectively), where intercolumnar sites exhibited substitutional disorder. In 4, chloro­benzene [higher density, Δ_fH^o_298 K(liquid) = 11.5 kJ mol⁻¹] and benzene coexisted, while 6 contained 1,3-di­chloro­benzene and THF. Notably, THF deviated from the trend due to its larger dipole moment and dielectric constant.

Chloro­benzene's selectivity in prior work correlated with its high Δ_fH^o_298 K(liquid), suggesting this parameter influences solvate formation. While DMSO's low Δ_fH^o_298 K(liquid) does not inherently favor its incorporation, its competitiveness is evident in 4 (chloro­benzene occupancy = 0.54) and its exclusion in 6. We propose that solvents with higher Δ_fH^o_298 K(liquid) may stabilize the crystal structure by reducing the system's overall energy, though further investigation is needed.

4. Conclusions

We report seven new TBC6 solvate structures, revealing two conformational states: the winged cone (1) and the 1,2,3-alternate form (2–7). In the latter, each TBC6 unit hosts three guest molecules—two intracolumnar DMSO molecules and one intercolumnar guest—yielding a consistent columnar packing motif stabilized by hydrogen bonds (motifs I/I′) and C—H⋯π interactions (motifs II/II′). The strongest TBC6–guest interaction involves a DMSO molecule engaged in C—H⋯π contacts (<−80 kJ mol⁻¹), with concomitant hydrogen bonding explaining its retention up to ∼200°C (versus 120–150°C for other guests).

Hirshfeld surface analysis confirmed that TBC6–TBC6 interactions dominate crystal stability, particularly intra­columnar motifs IV/V, which are twice as stabilizing as intercolumnar motifs VI–IX. This energy disparity rationalizes the inclusion of intercolumnar solvent guests. These results further demonstrate that conformations calculated to be higher in intrinsic energy, such as the winged-cone and 1,2,3-alternate forms, can nevertheless be stabilized in the solid state by favorable host–guest interactions and crystal packing effects. Beyond solvent size, density and Δ_fH^o_298 K(liquid) emerged as potential predictors of guest selectivity, though kinetic factors (e.g. winged-cone formation) also play a role.

Supporting information

Computing details

(1)

Crystal data

2(C2H6OS)·2(C66H84O6)·8[C2H6SO]	Z = 1
Mr = 2102.91	F(000) = 1140
Triclinic, P1	Dx = 0.893 Mg m^−3
a = 13.3001 (6) Å	Cu Kα radiation, λ = 1.54184 Å
b = 14.4711 (7) Å	Cell parameters from 9097 reflections
c = 22.2286 (14) Å	θ = 3.3–50.1°
α = 76.056 (5)°	µ = 0.68 mm^−1
β = 74.698 (5)°	T = 100 K
γ = 74.565 (4)°	Block, colourless
V = 3910.1 (4) Å^3	0.26 × 0.17 × 0.03 mm

Data collection

SuperNova, Dual, Cu at home/near, HyPix diffractometer	Rint = 0.082
Absorption correction: gaussian CrysAlisPro 1.171.42.36a (Rigaku Oxford Diffraction, 2021) Numerical absorption correction based on gaussian integration over a multifaceted crystal model Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.	θmax = 51.3°, θmin = 3.2°
Tmin = 0.693, Tmax = 1.000	h = −13→13
36778 measured reflections	k = −14→14
15380 independent reflections	l = −22→22
11749 reflections with I > 2σ(I)

Refinement

Refinement on F^2	Hydrogen site location: inferred from neighbouring sites
Least-squares matrix: full	H-atom parameters constrained
R[F^2 > 2σ(F^2)] = 0.088	w = 1/[σ^2(Fo^2) + (0.1684P)^2] where P = (Fo^2 + 2Fc^2)/3
wR(F^2) = 0.243	(Δ/σ)max = 0.003
S = 1.02	Δρmax = 0.41 e Å^−3
15380 reflections	Δρmin = −0.38 e Å^−3
1284 parameters	Absolute structure: Flack x determined using 3894 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
1051 restraints	Absolute structure parameter: 0.48 (4)
Primary atom site location: dual

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)
S1	0.1547 (3)	0.6529 (3)	0.7403 (2)	0.0853 (13)
O1	−0.0612 (6)	0.7403 (5)	0.8641 (4)	0.0530 (15)
H1	−0.003554	0.717712	0.840560	0.080*
O2	−0.2816 (6)	0.6277 (5)	0.8513 (4)	0.0530 (15)
H2	−0.315959	0.656361	0.881609	0.080*
O3	−0.1254 (6)	0.4643 (7)	0.8475 (4)	0.062 (2)
H3	−0.166365	0.519690	0.846868	0.093*
O4	0.2448 (6)	0.4392 (5)	0.8576 (4)	0.063 (2)
H4	0.204881	0.479879	0.835316	0.095*
O5	0.4426 (6)	0.5604 (6)	0.8491 (5)	0.067 (2)
H5	0.435327	0.512354	0.878669	0.101*
O6	0.3061 (6)	0.7317 (6)	0.8537 (4)	0.064 (2)
H6	0.351761	0.679016	0.852550	0.097*
O13	0.1151 (6)	0.6157 (5)	0.8081 (4)	0.053 (2)
C1	−0.0857 (9)	0.8410 (8)	0.8471 (5)	0.052 (3)
C2	−0.0060 (9)	0.8893 (9)	0.8402 (6)	0.055 (2)
C3	−0.0334 (8)	0.9929 (7)	0.8269 (5)	0.044 (3)
H3A	0.019213	1.026466	0.826601	0.052*
C4	−0.1313 (12)	1.0501 (11)	0.8142 (8)	0.088 (5)
C5	−0.2147 (8)	0.9941 (7)	0.8295 (6)	0.048 (3)
H5A	−0.285970	1.028446	0.828217	0.058*
C6	−0.1934 (9)	0.8903 (8)	0.8463 (6)	0.052 (2)
C7	−0.1492 (13)	1.1560 (12)	0.8003 (8)	0.088 (5)
C8	−0.1272 (14)	1.1972 (12)	0.8446 (9)	0.105 (4)
H8A	−0.165989	1.173075	0.887111	0.158*
H8B	−0.149798	1.268333	0.834538	0.158*
H8C	−0.050339	1.179101	0.843330	0.158*
C9	−0.0848 (14)	1.1910 (12)	0.7391 (10)	0.105 (4)
H9A	−0.110161	1.261521	0.726938	0.158*
H9B	−0.090967	1.158041	0.706988	0.158*
H9C	−0.009941	1.176989	0.742318	0.158*
C10	−0.2677 (13)	1.1968 (10)	0.7985 (10)	0.115 (6)
H10A	−0.285864	1.266679	0.799695	0.173*
H10B	−0.311729	1.162810	0.835222	0.173*
H10C	−0.280938	1.187087	0.759364	0.173*
C11	−0.2686 (9)	0.8293 (9)	0.8531 (6)	0.050 (3)
H11A	−0.342230	0.867592	0.864917	0.060*
H11B	−0.257174	0.773229	0.888117	0.060*
C12	−0.2586 (7)	0.7923 (8)	0.7952 (5)	0.039 (3)
C13	−0.2419 (10)	0.8447 (10)	0.7343 (7)	0.062 (3)
H13	−0.228920	0.907426	0.730870	0.075*
C14	−0.2407 (9)	0.8230 (8)	0.6801 (6)	0.049 (3)
C15	−0.2422 (8)	0.7209 (8)	0.6841 (6)	0.051 (3)
H15	−0.235499	0.697092	0.646694	0.061*
C16	−0.2536 (8)	0.6585 (8)	0.7430 (5)	0.043 (3)
C17	−0.2642 (9)	0.6935 (9)	0.7984 (6)	0.053 (3)
C18	−0.2422 (15)	0.8877 (15)	0.6210 (10)	0.116 (6)
C19	−0.2435 (16)	0.9967 (9)	0.6238 (7)	0.099 (6)
H19A	−0.301853	1.018925	0.658110	0.149*
H19B	−0.254229	1.039031	0.583285	0.149*
H19C	−0.175365	0.999517	0.631621	0.149*
C20	−0.3508 (15)	0.8965 (14)	0.5991 (9)	0.119 (5)
H20A	−0.379015	0.837715	0.619020	0.179*
H20B	−0.336250	0.903319	0.552851	0.179*
H20C	−0.403476	0.953770	0.612094	0.179*
C21	−0.1446 (16)	0.8638 (11)	0.5726 (8)	0.103 (6)
H21A	−0.084045	0.833777	0.593201	0.154*
H21B	−0.130940	0.923559	0.542965	0.154*
H21C	−0.153886	0.818147	0.549333	0.154*
C22	−0.2372 (9)	0.5554 (8)	0.7429 (6)	0.050 (3)
H22A	−0.267413	0.550042	0.707949	0.060*
H22B	−0.281227	0.527140	0.782925	0.060*
C23	−0.1197 (9)	0.4862 (8)	0.7358 (6)	0.043 (2)
C24	−0.0813 (8)	0.4518 (7)	0.7906 (6)	0.042 (3)
C25	0.0293 (9)	0.3952 (9)	0.7781 (6)	0.055 (2)
C26	0.0826 (8)	0.3822 (7)	0.7210 (5)	0.036 (3)
H26	0.155191	0.348340	0.716225	0.044*
C27	0.0418 (10)	0.4132 (9)	0.6698 (7)	0.064 (4)
C28	−0.0694 (8)	0.4707 (8)	0.6801 (6)	0.043 (3)
H28	−0.103768	0.496178	0.645252	0.052*
C36	0.0853 (9)	0.3568 (9)	0.8388 (6)	0.054 (3)
H36A	0.074463	0.413061	0.859532	0.064*
H36B	0.045982	0.309567	0.869404	0.064*
C37	0.1930 (9)	0.3129 (8)	0.8293 (6)	0.057 (3)
C38	0.2255 (10)	0.2200 (8)	0.8175 (6)	0.061 (3)
H38	0.172453	0.188529	0.815673	0.073*
C39	0.3338 (15)	0.1669 (10)	0.8078 (10)	0.118 (6)
C40	0.4051 (12)	0.2148 (10)	0.8137 (7)	0.076 (4)
H40	0.478876	0.184629	0.805324	0.091*
C41	0.3743 (9)	0.3075 (7)	0.8318 (5)	0.045 (3)
C42	0.2706 (8)	0.3548 (8)	0.8388 (5)	0.041 (3)
C43	0.3511 (10)	0.0587 (9)	0.8024 (6)	0.079 (4)
C44	0.2840 (11)	−0.0011 (9)	0.8583 (6)	0.072 (4)
H44A	0.303407	−0.001734	0.897951	0.108*
H44B	0.298090	−0.068061	0.851214	0.108*
H44C	0.207966	0.028736	0.860939	0.108*
C45	0.4704 (11)	0.0090 (10)	0.7986 (9)	0.101 (4)
H45A	0.513759	0.042375	0.761161	0.152*
H45B	0.481425	−0.059500	0.795366	0.152*
H45C	0.491499	0.012592	0.836872	0.152*
C46	0.3185 (12)	0.0567 (10)	0.7411 (8)	0.101 (4)
H46A	0.240503	0.073235	0.747568	0.152*
H46B	0.345811	−0.008613	0.730541	0.152*
H46C	0.348590	0.104343	0.706252	0.152*
C47	0.4568 (10)	0.3527 (9)	0.8424 (7)	0.062 (4)
H47A	0.428314	0.380849	0.881548	0.074*
H47B	0.521561	0.301578	0.848349	0.074*
C48	0.4860 (8)	0.4310 (7)	0.7874 (5)	0.0407 (19)
C49	0.5241 (9)	0.4077 (9)	0.7272 (6)	0.058 (2)
H49	0.532538	0.341772	0.723705	0.070*
C50	0.5506 (10)	0.4725 (10)	0.6720 (6)	0.070 (4)
C51	0.5343 (9)	0.5690 (9)	0.6812 (6)	0.056 (2)
H51	0.549699	0.617952	0.645233	0.068*
C52	0.4997 (9)	0.5936 (9)	0.7360 (6)	0.052 (2)
C53	0.4771 (8)	0.5295 (7)	0.7927 (6)	0.044 (3)
C54	0.5967 (11)	0.4373 (10)	0.6082 (7)	0.072 (4)
C55	0.7120 (9)	0.4487 (13)	0.5864 (7)	0.088 (5)
H55A	0.713780	0.517730	0.579761	0.133*
H55B	0.744165	0.424517	0.546527	0.133*
H55C	0.752127	0.411196	0.618830	0.133*
C56	0.5947 (14)	0.3270 (14)	0.6155 (9)	0.108 (6)
H56A	0.620903	0.289432	0.653354	0.162*
H56B	0.640514	0.301813	0.577919	0.162*
H56C	0.521378	0.320984	0.619599	0.162*
C57	0.5328 (14)	0.5055 (15)	0.5581 (10)	0.125 (7)
H57A	0.458576	0.498046	0.570534	0.188*
H57B	0.565358	0.487740	0.516345	0.188*
H57C	0.534439	0.573500	0.556220	0.188*
C58	0.4829 (9)	0.6998 (10)	0.7467 (7)	0.067 (4)
H58A	0.492822	0.696164	0.789911	0.080*
H58B	0.539686	0.729743	0.716273	0.080*
C59	0.3778 (10)	0.7661 (8)	0.7401 (6)	0.056 (3)
C60	0.3561 (9)	0.8158 (9)	0.6798 (6)	0.056 (2)
H60	0.411148	0.807877	0.643040	0.068*
C61	0.2550 (10)	0.8768 (8)	0.6725 (6)	0.052 (3)
C62	0.1790 (10)	0.8820 (8)	0.7248 (6)	0.052 (3)
H62	0.111147	0.920699	0.718854	0.062*
C63	0.1852 (8)	0.8381 (8)	0.7876 (5)	0.0407 (19)
C64	0.2860 (10)	0.7746 (9)	0.7895 (6)	0.058 (3)
C65	0.2359 (9)	0.9263 (8)	0.6105 (5)	0.043 (3)
C66	0.3212 (12)	0.9151 (9)	0.5518 (7)	0.072 (4)
H66A	0.289657	0.941979	0.514332	0.108*
H66B	0.353922	0.845755	0.552252	0.108*
H66C	0.375779	0.950118	0.550208	0.108*
C67	0.1356 (12)	0.8994 (10)	0.5992 (8)	0.080 (4)
H67A	0.070743	0.930120	0.626529	0.120*
H67B	0.143222	0.828488	0.609293	0.120*
H67C	0.130577	0.923065	0.554646	0.120*
C68	0.1926 (9)	1.0435 (7)	0.6068 (5)	0.046 (3)
H68A	0.134534	1.056018	0.643600	0.069*
H68B	0.166078	1.072188	0.567768	0.069*
H68C	0.250995	1.072796	0.606925	0.069*
C69	0.1012 (9)	0.8401 (9)	0.8476 (6)	0.054 (3)
H69A	0.100206	0.772011	0.869434	0.065*
H69B	0.122164	0.872145	0.875630	0.065*
C70	0.0433 (14)	0.6604 (14)	0.7051 (9)	0.107 (6)
H70A	0.034099	0.594521	0.707504	0.161*
H70B	0.057842	0.692788	0.660548	0.161*
H70C	−0.021971	0.697886	0.728166	0.161*
C71	0.2518 (9)	0.5603 (10)	0.7001 (6)	0.064 (4)
H71A	0.314982	0.539070	0.718825	0.096*
H71B	0.272577	0.587664	0.654916	0.096*
H71C	0.220133	0.504424	0.704755	0.096*
C30	0.033 (2)	0.458 (2)	0.5485 (12)	0.084 (6)	0.503 (10)
H30A	−0.033016	0.435958	0.554664	0.126*	0.503 (10)
H30B	0.079108	0.445747	0.507415	0.126*	0.503 (10)
H30C	0.016699	0.527643	0.549310	0.126*	0.503 (10)
C32	0.2061 (17)	0.4339 (17)	0.5859 (12)	0.060 (3)	0.503 (10)
H32A	0.242866	0.427075	0.542255	0.089*	0.503 (10)
H32B	0.192990	0.502068	0.590325	0.089*	0.503 (10)
H32C	0.250568	0.392505	0.615225	0.089*	0.503 (10)
C34	0.128 (2)	0.2881 (14)	0.5990 (12)	0.060 (3)	0.503 (10)
H34A	0.104486	0.276439	0.563832	0.089*	0.503 (10)
H34B	0.096220	0.250262	0.638905	0.089*	0.503 (10)
H34C	0.206220	0.268134	0.591986	0.089*	0.503 (10)
C142	0.092 (2)	0.4005 (18)	0.6024 (9)	0.05 (2)	0.503 (10)
C29	0.1029 (18)	0.3917 (19)	0.6045 (9)	0.07 (3)	0.497 (10)
C31	0.127 (2)	0.4881 (17)	0.5595 (12)	0.084 (6)	0.497 (10)
H31A	0.059115	0.534789	0.555378	0.126*	0.497 (10)
H31B	0.165986	0.473968	0.517581	0.126*	0.497 (10)
H31C	0.169447	0.515957	0.577173	0.126*	0.497 (10)
C33	0.2158 (17)	0.3179 (15)	0.6091 (11)	0.060 (3)	0.497 (10)
H33A	0.256371	0.345032	0.628896	0.089*	0.497 (10)
H33B	0.256141	0.308712	0.566400	0.089*	0.497 (10)
H33C	0.203762	0.254947	0.634788	0.089*	0.497 (10)
C35	0.049 (2)	0.3254 (17)	0.5819 (12)	0.060 (3)	0.497 (10)
H35A	0.094085	0.305876	0.542343	0.089*	0.497 (10)
H35B	−0.021283	0.361836	0.574557	0.089*	0.497 (10)
H35C	0.041546	0.267164	0.614545	0.089*	0.497 (10)
O7	0.3087 (6)	1.1710 (5)	0.1726 (3)	0.0493 (13)
H7	0.310346	1.127971	0.205476	0.074*
O8	0.6714 (6)	1.1580 (6)	0.1839 (4)	0.0504 (14)
H8	0.715748	1.194072	0.171313	0.076*
O9	0.8121 (6)	0.9837 (5)	0.1783 (4)	0.0504 (14)
H9	0.787329	1.041523	0.183910	0.076*
O10	0.6213 (6)	0.8794 (6)	0.1690 (5)	0.072 (2)
H10	0.565273	0.908810	0.190466	0.109*
O11	0.2397 (6)	0.8858 (5)	0.1826 (4)	0.054 (2)
H11	0.201981	0.942617	0.181215	0.081*
O12	0.1007 (6)	1.0568 (5)	0.1839 (4)	0.0493 (13)
H12	0.100184	1.105210	0.154148	0.074*
C76	0.3153 (5)	1.3959 (5)	0.2252 (5)	0.086 (5)
H76	0.364226	1.423765	0.235590	0.103*
C75	0.2088 (6)	1.4440 (4)	0.2306 (4)	0.058 (3)
C74	0.1373 (4)	1.4032 (5)	0.2154 (4)	0.0519 (16)
H74	0.064458	1.436046	0.219062	0.062*
C73	0.1722 (5)	1.3142 (5)	0.1949 (4)	0.050 (3)
C72	0.2788 (5)	1.2661 (4)	0.1896 (4)	0.048 (2)
C77	0.3503 (4)	1.3069 (5)	0.2047 (4)	0.044 (3)
C78	0.1498 (12)	1.5353 (10)	0.2682 (8)	0.086 (4)
C79	0.0592 (15)	1.5945 (13)	0.2451 (10)	0.115 (3)
H79A	0.064545	1.585197	0.202070	0.172*
H79B	0.056298	1.663179	0.244377	0.172*
H79C	−0.005724	1.576145	0.272942	0.172*
C80	0.1207 (15)	1.5008 (12)	0.3406 (9)	0.115 (3)
H80A	0.063531	1.464980	0.350972	0.172*
H80B	0.096427	1.557543	0.361621	0.172*
H80C	0.183654	1.458070	0.355202	0.172*
C81	0.2419 (15)	1.5956 (13)	0.2501 (10)	0.115 (3)
H81A	0.310821	1.550385	0.252408	0.172*
H81B	0.226703	1.640206	0.279848	0.172*
H81C	0.244629	1.633233	0.206862	0.172*
C82	0.4816 (9)	1.2554 (8)	0.1927 (6)	0.053 (3)
H82A	0.496528	1.201086	0.169485	0.063*
H82B	0.522866	1.304190	0.166384	0.063*
C83	0.5144 (9)	1.2190 (7)	0.2521 (6)	0.043 (2)
C84	0.4614 (11)	1.2410 (10)	0.3115 (7)	0.066 (4)
H84	0.395340	1.287147	0.315667	0.079*
C85	0.5050 (9)	1.1950 (8)	0.3663 (5)	0.044 (3)
C86	0.6037 (10)	1.1413 (9)	0.3577 (6)	0.056 (3)
H86	0.631872	1.111233	0.394461	0.067*
C87	0.6736 (9)	1.1239 (8)	0.2959 (5)	0.044 (3)
C88	0.6200 (8)	1.1631 (8)	0.2487 (6)	0.046 (2)
C89	0.4413 (10)	1.2142 (10)	0.4343 (7)	0.063 (3)
C90	0.441 (2)	1.3140 (16)	0.4410 (12)	0.164 (9)
H90A	0.513700	1.318113	0.440312	0.247*
H90B	0.393976	1.328243	0.481281	0.247*
H90C	0.415181	1.361542	0.405781	0.247*
C91	0.4811 (14)	1.1487 (13)	0.4861 (7)	0.099 (5)
H91A	0.502337	1.082262	0.477237	0.149*
H91B	0.425314	1.151271	0.524886	0.149*
H91C	0.543170	1.167608	0.491608	0.149*
C92	0.3249 (14)	1.1925 (17)	0.4419 (10)	0.135 (7)
H92A	0.291913	1.233943	0.407279	0.202*
H92B	0.279674	1.206649	0.482654	0.202*
H92C	0.332668	1.123798	0.440375	0.202*
C93	0.7824 (8)	1.0673 (7)	0.2906 (6)	0.048 (3)
H93A	0.811582	1.072071	0.326073	0.058*
H93B	0.827601	1.093302	0.250291	0.058*
C95	0.7763 (6)	0.8915 (6)	0.3503 (3)	0.051 (3)
H95	0.762575	0.915230	0.388596	0.061*
C96	0.7888 (7)	0.7925 (5)	0.3520 (3)	0.070 (4)
C97	0.8089 (6)	0.7578 (4)	0.2959 (4)	0.057 (3)
H97	0.817414	0.690181	0.297039	0.068*
C98	0.8164 (6)	0.8222 (6)	0.2381 (3)	0.059 (3)
C99	0.8039 (6)	0.9212 (5)	0.2364 (3)	0.048 (2)
C94	0.7839 (6)	0.9559 (4)	0.2925 (4)	0.057 (3)
C100	0.7853 (11)	0.7210 (9)	0.4158 (6)	0.061 (3)
C101	0.8745 (17)	0.7144 (14)	0.4477 (10)	0.124 (6)
H10D	0.941599	0.679109	0.424698	0.187*
H10E	0.858616	0.679585	0.491539	0.187*
H10F	0.881329	0.780240	0.447543	0.187*
C102	0.6804 (14)	0.7639 (10)	0.4678 (6)	0.096 (5)
H10G	0.678520	0.832258	0.467373	0.145*
H10H	0.684883	0.725622	0.510250	0.145*
H10I	0.615370	0.759511	0.456859	0.145*
C103	0.7762 (16)	0.6179 (11)	0.4175 (9)	0.106 (5)
H10J	0.724880	0.620136	0.392344	0.159*
H10K	0.751703	0.587099	0.461465	0.159*
H10L	0.846160	0.580083	0.399730	0.159*
C104	0.8256 (10)	0.7771 (9)	0.1827 (7)	0.064 (4)
H10M	0.892771	0.726859	0.177772	0.077*
H10N	0.829776	0.827862	0.143815	0.077*
C107	0.5456 (4)	0.7254 (5)	0.1945 (4)	0.052 (3)
C108	0.5698 (5)	0.6242 (5)	0.2103 (4)	0.079 (4)
H108	0.515839	0.588642	0.217457	0.095*
C109	0.6731 (6)	0.5750 (3)	0.2157 (4)	0.042 (3)
C110	0.7521 (4)	0.6270 (4)	0.2053 (4)	0.058 (2)
H110	0.822617	0.593379	0.209026	0.070*
C105	0.7278 (5)	0.7282 (4)	0.1895 (4)	0.056 (3)
C106	0.6246 (5)	0.7774 (3)	0.1841 (4)	0.046 (2)
C111	0.6986 (10)	0.4588 (9)	0.2356 (6)	0.059 (2)
C112	0.6321 (14)	0.4370 (10)	0.3007 (7)	0.094 (5)
H11C	0.656543	0.461773	0.330422	0.141*
H11D	0.638990	0.366286	0.313878	0.141*
H11E	0.557201	0.468480	0.300522	0.141*
C113	0.6630 (11)	0.4161 (9)	0.1828 (7)	0.069 (3)
H11F	0.688097	0.450860	0.140011	0.104*
H11G	0.585066	0.426095	0.191789	0.104*
H11H	0.694974	0.346299	0.185600	0.104*
C114	0.8101 (10)	0.4088 (9)	0.2401 (7)	0.069 (3)
H11I	0.856289	0.414503	0.197563	0.104*
H11J	0.812909	0.339776	0.258747	0.104*
H11K	0.834732	0.439173	0.266878	0.104*
C115	0.4286 (10)	0.7813 (9)	0.1827 (6)	0.061 (3)
H11L	0.430187	0.848528	0.159261	0.073*
H11M	0.405370	0.746864	0.157095	0.073*
C116	0.3503 (9)	0.7840 (8)	0.2473 (6)	0.050 (3)
C117	0.3679 (9)	0.7376 (9)	0.3039 (6)	0.0519 (16)
H117	0.436843	0.697269	0.305064	0.062*
C118	0.2979 (9)	0.7415 (8)	0.3604 (6)	0.053 (3)
C119	0.1924 (10)	0.8047 (8)	0.3529 (7)	0.064 (3)
H119	0.135432	0.811195	0.388981	0.076*
C120	0.1775 (8)	0.8522 (7)	0.2958 (5)	0.0336 (18)
C121	0.2414 (8)	0.8442 (7)	0.2421 (6)	0.0336 (18)
C122	0.3214 (10)	0.6874 (9)	0.4300 (6)	0.059 (2)
C123	0.4055 (11)	0.7231 (11)	0.4400 (7)	0.078 (4)
H12A	0.423309	0.689197	0.480905	0.117*
H12B	0.382033	0.793262	0.439947	0.117*
H12C	0.468748	0.711058	0.405896	0.117*
C124	0.3398 (15)	0.5791 (12)	0.4250 (10)	0.118 (6)
H12D	0.272930	0.565543	0.422334	0.178*
H12E	0.363912	0.537313	0.462528	0.178*
H12F	0.394347	0.565978	0.386826	0.178*
C125	0.2183 (12)	0.7093 (13)	0.4765 (7)	0.093 (5)
H12G	0.164705	0.683075	0.466997	0.140*
H12H	0.228682	0.679229	0.519570	0.140*
H12I	0.193767	0.780106	0.473613	0.140*
C126	0.0580 (10)	0.9076 (7)	0.2944 (6)	0.056 (3)
H12J	0.038828	0.900806	0.255812	0.068*
H12K	0.008872	0.879375	0.331996	0.068*
C127	0.0478 (6)	1.0191 (4)	0.2947 (4)	0.064 (4)
C132	0.0728 (6)	1.0878 (6)	0.2406 (3)	0.052 (3)
C131	0.0608 (6)	1.1842 (5)	0.2455 (3)	0.058 (3)
C130	0.0239 (6)	1.2120 (4)	0.3045 (4)	0.0519 (16)
H130	0.015738	1.277977	0.307845	0.062*
C129	−0.0010 (6)	1.1434 (6)	0.3586 (3)	0.0519 (16)
C128	0.0110 (6)	1.0469 (5)	0.3537 (3)	0.061 (3)
H128	−0.006071	0.999976	0.390644	0.073*
C133	−0.0426 (11)	1.1665 (11)	0.4243 (7)	0.074 (4)
C134	−0.0370 (15)	1.2738 (12)	0.4268 (7)	0.097 (5)
H13A	−0.087163	1.321310	0.403183	0.146*
H13B	0.035615	1.283599	0.407747	0.146*
H13C	−0.056030	1.282647	0.471067	0.146*
C135	0.0071 (13)	1.1101 (13)	0.4753 (7)	0.102 (5)
H13D	0.070133	1.133909	0.474114	0.152*
H13E	0.028643	1.041456	0.470830	0.152*
H13F	−0.043595	1.116456	0.515798	0.152*
C136	−0.1701 (15)	1.1622 (14)	0.4459 (9)	0.119 (5)
H13G	−0.192931	1.155785	0.492138	0.179*
H13H	−0.180576	1.106060	0.432855	0.179*
H13I	−0.212406	1.222294	0.425658	0.179*
C137	0.0880 (8)	1.2619 (8)	0.1888 (6)	0.047 (3)
H13J	0.021911	1.311102	0.182908	0.057*
H13K	0.115658	1.231690	0.150510	0.057*
S2	0.3899 (3)	0.9658 (3)	0.29901 (18)	0.0308 (17)	0.618 (9)
O15	0.4287 (14)	1.0083 (13)	0.2279 (6)	0.058 (5)	0.618 (9)
C138	0.2964 (14)	1.0700 (13)	0.3182 (9)	0.044 (5)	0.618 (9)
H13L	0.226270	1.066543	0.313602	0.065*	0.618 (9)
H13M	0.317915	1.127830	0.289659	0.065*	0.618 (9)
H13N	0.292379	1.074285	0.362139	0.065*	0.618 (9)
C139	0.4897 (10)	0.9620 (10)	0.3396 (7)	0.018 (3)	0.618 (9)
H13O	0.456558	0.968026	0.383830	0.028*	0.618 (9)
H13P	0.525698	1.016037	0.319045	0.028*	0.618 (9)
H13Q	0.541981	0.899952	0.338355	0.028*	0.618 (9)
S3	0.4481 (6)	1.0195 (6)	0.2926 (4)	0.059 (3)	0.382 (9)
O14	0.460 (3)	1.020 (2)	0.2212 (9)	0.080 (9)	0.382 (9)
C140	0.3187 (19)	1.005 (3)	0.3340 (16)	0.068 (7)	0.382 (9)
H14A	0.323158	0.958569	0.373917	0.102*	0.382 (9)
H14B	0.286428	0.980218	0.307967	0.102*	0.382 (9)
H14C	0.274555	1.068056	0.343187	0.102*	0.382 (9)
C141	0.518 (2)	0.901 (2)	0.3173 (16)	0.068 (7)	0.382 (9)
H14D	0.578659	0.882676	0.283189	0.102*	0.382 (9)
H14E	0.470264	0.855927	0.327449	0.102*	0.382 (9)
H14F	0.543804	0.899489	0.355034	0.102*	0.382 (9)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
S1	0.061 (2)	0.076 (2)	0.136 (4)	−0.0305 (19)	−0.032 (2)	−0.023 (2)
O1	0.062 (4)	0.024 (3)	0.069 (4)	−0.018 (3)	−0.004 (3)	−0.002 (3)
O2	0.062 (4)	0.024 (3)	0.069 (4)	−0.018 (3)	−0.004 (3)	−0.002 (3)
O3	0.038 (5)	0.085 (6)	0.057 (5)	−0.011 (4)	−0.019 (4)	0.009 (4)
O4	0.036 (4)	0.033 (4)	0.122 (7)	0.017 (3)	−0.030 (4)	−0.028 (4)
O5	0.048 (5)	0.061 (5)	0.097 (7)	−0.009 (4)	−0.023 (5)	−0.016 (5)
O6	0.036 (5)	0.063 (5)	0.093 (7)	0.006 (4)	−0.036 (4)	−0.005 (5)
O13	0.043 (4)	0.048 (4)	0.069 (5)	−0.020 (4)	−0.006 (4)	−0.008 (4)
C1	0.067 (7)	0.048 (6)	0.053 (7)	−0.001 (6)	−0.022 (6)	−0.032 (5)
C2	0.043 (5)	0.062 (5)	0.072 (5)	−0.016 (4)	−0.023 (4)	−0.019 (4)
C3	0.038 (6)	0.030 (6)	0.063 (7)	−0.001 (5)	−0.014 (5)	−0.013 (5)
C4	0.076 (9)	0.080 (9)	0.111 (10)	−0.019 (7)	−0.024 (8)	−0.019 (8)
C5	0.038 (6)	0.030 (6)	0.086 (8)	−0.018 (5)	−0.029 (5)	0.001 (5)
C6	0.042 (5)	0.061 (5)	0.068 (5)	−0.023 (4)	−0.020 (4)	−0.015 (4)
C7	0.085 (9)	0.071 (8)	0.098 (10)	−0.009 (7)	−0.014 (8)	−0.014 (8)
C8	0.086 (8)	0.081 (7)	0.157 (11)	−0.006 (6)	−0.051 (8)	−0.021 (8)
C9	0.086 (8)	0.081 (7)	0.157 (11)	−0.006 (6)	−0.051 (8)	−0.021 (8)
C10	0.075 (10)	0.044 (8)	0.195 (17)	0.011 (7)	−0.039 (10)	0.020 (10)
C11	0.059 (7)	0.051 (6)	0.059 (7)	−0.024 (5)	−0.026 (6)	−0.016 (6)
C12	0.014 (5)	0.047 (6)	0.046 (7)	0.012 (4)	−0.006 (4)	−0.012 (6)
C13	0.060 (7)	0.061 (7)	0.069 (8)	−0.013 (6)	−0.024 (6)	−0.007 (7)
C14	0.062 (7)	0.030 (6)	0.053 (7)	−0.012 (5)	−0.012 (6)	0.001 (6)
C15	0.023 (5)	0.059 (7)	0.073 (8)	0.005 (5)	−0.021 (5)	−0.018 (6)
C16	0.025 (5)	0.059 (7)	0.055 (7)	−0.017 (5)	−0.009 (5)	−0.019 (6)
C17	0.042 (6)	0.064 (8)	0.053 (7)	−0.010 (6)	−0.012 (5)	−0.007 (6)
C18	0.125 (11)	0.107 (11)	0.128 (12)	−0.029 (9)	−0.037 (10)	−0.029 (10)
C19	0.202 (17)	0.035 (7)	0.065 (9)	−0.038 (9)	−0.034 (10)	0.002 (7)
C20	0.141 (10)	0.110 (9)	0.106 (9)	−0.021 (8)	−0.074 (8)	0.028 (7)
C21	0.165 (16)	0.067 (9)	0.106 (12)	−0.056 (10)	−0.064 (12)	0.004 (9)
C22	0.055 (7)	0.050 (7)	0.057 (7)	−0.016 (5)	−0.029 (6)	−0.009 (6)
C23	0.048 (5)	0.031 (4)	0.064 (5)	−0.029 (3)	−0.014 (4)	−0.005 (4)
C24	0.032 (6)	0.036 (6)	0.049 (6)	−0.010 (5)	0.001 (5)	0.002 (5)
C25	0.043 (5)	0.062 (5)	0.072 (5)	−0.016 (4)	−0.023 (4)	−0.019 (4)
C26	0.030 (5)	0.032 (5)	0.051 (7)	−0.011 (4)	−0.003 (5)	−0.016 (5)
C27	0.066 (8)	0.052 (7)	0.082 (9)	−0.027 (6)	−0.015 (7)	−0.015 (7)
C28	0.036 (6)	0.052 (6)	0.053 (7)	−0.034 (5)	−0.002 (5)	−0.010 (5)
C36	0.038 (6)	0.050 (7)	0.060 (7)	−0.006 (5)	−0.006 (5)	0.005 (6)
C37	0.046 (7)	0.050 (7)	0.069 (8)	−0.001 (6)	−0.014 (6)	−0.005 (6)
C38	0.052 (7)	0.033 (6)	0.103 (9)	0.002 (5)	−0.033 (6)	−0.018 (6)
C39	0.119 (10)	0.108 (10)	0.154 (12)	−0.033 (8)	−0.054 (9)	−0.040 (9)
C40	0.079 (8)	0.069 (8)	0.098 (9)	−0.012 (6)	−0.035 (7)	−0.033 (7)
C41	0.054 (7)	0.026 (5)	0.061 (7)	−0.006 (5)	−0.026 (5)	−0.006 (5)
C42	0.033 (6)	0.037 (6)	0.043 (6)	−0.011 (5)	−0.010 (5)	0.013 (5)
C43	0.084 (9)	0.075 (8)	0.094 (9)	−0.014 (7)	−0.028 (7)	−0.035 (7)
C44	0.087 (9)	0.049 (7)	0.103 (10)	−0.028 (7)	−0.049 (8)	−0.012 (7)
C45	0.084 (7)	0.052 (6)	0.178 (11)	0.021 (5)	−0.057 (7)	−0.047 (6)
C46	0.084 (7)	0.052 (6)	0.178 (11)	0.021 (5)	−0.057 (7)	−0.047 (6)
C47	0.068 (7)	0.052 (7)	0.082 (8)	−0.030 (6)	−0.033 (6)	−0.006 (6)
C48	0.038 (4)	0.034 (4)	0.050 (5)	−0.010 (3)	−0.010 (4)	−0.004 (4)
C49	0.046 (5)	0.048 (4)	0.084 (6)	−0.012 (4)	−0.019 (4)	−0.009 (4)
C50	0.053 (7)	0.082 (8)	0.051 (7)	−0.014 (6)	0.010 (6)	0.007 (6)
C51	0.043 (5)	0.061 (5)	0.081 (6)	−0.041 (4)	−0.013 (4)	−0.010 (5)
C52	0.042 (5)	0.061 (5)	0.068 (5)	−0.023 (4)	−0.020 (4)	−0.015 (4)
C53	0.047 (6)	0.035 (6)	0.057 (7)	−0.032 (5)	−0.027 (6)	0.018 (6)
C54	0.060 (7)	0.079 (8)	0.072 (8)	−0.011 (6)	−0.004 (6)	−0.023 (6)
C55	0.021 (6)	0.138 (13)	0.088 (10)	0.014 (7)	0.003 (6)	−0.039 (9)
C56	0.087 (11)	0.124 (13)	0.108 (12)	−0.009 (10)	−0.003 (9)	−0.046 (11)
C57	0.093 (11)	0.145 (14)	0.133 (13)	−0.043 (10)	−0.039 (10)	0.020 (11)
C58	0.040 (7)	0.075 (8)	0.088 (9)	−0.019 (6)	−0.023 (6)	−0.003 (7)
C59	0.046 (7)	0.046 (6)	0.074 (8)	−0.004 (5)	−0.032 (6)	0.005 (6)
C60	0.043 (5)	0.061 (5)	0.081 (6)	−0.041 (4)	−0.013 (4)	−0.010 (5)
C61	0.059 (7)	0.040 (6)	0.071 (8)	−0.038 (6)	−0.010 (6)	−0.006 (6)
C62	0.053 (7)	0.036 (6)	0.073 (8)	−0.023 (5)	−0.013 (6)	−0.008 (6)
C63	0.038 (4)	0.034 (4)	0.050 (5)	−0.010 (3)	−0.010 (4)	−0.004 (4)
C64	0.058 (7)	0.059 (7)	0.058 (7)	−0.017 (6)	−0.025 (6)	0.008 (6)
C65	0.053 (6)	0.036 (6)	0.041 (6)	−0.005 (5)	−0.012 (5)	−0.009 (5)
C66	0.094 (10)	0.042 (7)	0.075 (9)	−0.021 (7)	−0.020 (8)	0.009 (7)
C67	0.098 (10)	0.051 (8)	0.100 (11)	−0.022 (7)	−0.057 (9)	0.013 (8)
C68	0.058 (7)	0.029 (6)	0.052 (7)	−0.013 (5)	−0.021 (6)	0.002 (5)
C69	0.051 (7)	0.059 (7)	0.062 (7)	−0.008 (5)	−0.035 (6)	−0.011 (6)
C70	0.099 (11)	0.125 (13)	0.130 (13)	−0.081 (10)	−0.028 (9)	−0.015 (10)
C71	0.044 (7)	0.086 (9)	0.056 (8)	−0.027 (6)	−0.011 (6)	0.014 (7)
C30	0.094 (13)	0.093 (13)	0.072 (12)	−0.016 (11)	−0.027 (10)	−0.024 (10)
C32	0.071 (8)	0.045 (7)	0.070 (7)	−0.023 (6)	−0.009 (6)	−0.019 (6)
C34	0.071 (8)	0.045 (7)	0.070 (7)	−0.023 (6)	−0.009 (6)	−0.019 (6)
C142	0.03 (2)	0.05 (2)	0.06 (2)	−0.015 (10)	−0.001 (11)	−0.002 (11)
C29	0.07 (3)	0.07 (3)	0.08 (3)	−0.025 (13)	−0.006 (13)	−0.005 (13)
C31	0.094 (13)	0.093 (13)	0.072 (12)	−0.016 (11)	−0.027 (10)	−0.024 (10)
C33	0.071 (8)	0.045 (7)	0.070 (7)	−0.023 (6)	−0.009 (6)	−0.019 (6)
C35	0.071 (8)	0.045 (7)	0.070 (7)	−0.023 (6)	−0.009 (6)	−0.019 (6)
O7	0.049 (2)	0.048 (2)	0.055 (2)	−0.0129 (19)	−0.0150 (19)	−0.0095 (19)
O8	0.039 (3)	0.058 (3)	0.065 (4)	−0.030 (3)	−0.004 (3)	−0.017 (3)
O9	0.039 (3)	0.058 (3)	0.065 (4)	−0.030 (3)	−0.004 (3)	−0.017 (3)
O10	0.049 (5)	0.059 (5)	0.114 (7)	0.002 (4)	−0.019 (5)	−0.038 (5)
O11	0.053 (5)	0.040 (4)	0.083 (6)	−0.026 (4)	−0.021 (4)	−0.015 (4)
O12	0.049 (2)	0.048 (2)	0.055 (2)	−0.0129 (19)	−0.0150 (19)	−0.0095 (19)
C76	0.084 (9)	0.084 (9)	0.123 (10)	−0.039 (7)	−0.048 (8)	−0.027 (8)
C75	0.061 (7)	0.035 (6)	0.101 (8)	−0.002 (5)	−0.054 (6)	−0.020 (6)
C74	0.039 (3)	0.052 (3)	0.069 (4)	−0.003 (3)	−0.027 (3)	−0.011 (3)
C73	0.039 (6)	0.059 (7)	0.060 (7)	−0.021 (5)	−0.023 (5)	−0.001 (6)
C72	0.050 (5)	0.036 (4)	0.075 (5)	−0.022 (4)	−0.022 (4)	−0.016 (4)
C77	0.043 (6)	0.039 (6)	0.068 (7)	−0.002 (5)	−0.042 (5)	−0.016 (5)
C78	0.094 (8)	0.069 (7)	0.127 (8)	−0.029 (6)	−0.046 (7)	−0.044 (7)
C79	0.119 (7)	0.090 (6)	0.165 (8)	−0.024 (5)	−0.055 (6)	−0.051 (6)
C80	0.119 (7)	0.090 (6)	0.165 (8)	−0.024 (5)	−0.055 (6)	−0.051 (6)
C81	0.119 (7)	0.090 (6)	0.165 (8)	−0.024 (5)	−0.055 (6)	−0.051 (6)
C82	0.056 (7)	0.055 (7)	0.069 (7)	−0.037 (6)	−0.019 (6)	−0.018 (6)
C83	0.048 (5)	0.031 (4)	0.064 (5)	−0.029 (3)	−0.014 (4)	−0.005 (4)
C84	0.054 (7)	0.065 (8)	0.090 (9)	−0.032 (6)	−0.017 (7)	−0.012 (7)
C85	0.037 (6)	0.044 (6)	0.048 (7)	−0.017 (5)	0.003 (5)	−0.008 (5)
C86	0.065 (8)	0.055 (7)	0.046 (7)	−0.021 (6)	−0.010 (6)	−0.002 (6)
C87	0.047 (6)	0.032 (5)	0.049 (6)	0.000 (5)	−0.012 (5)	−0.006 (5)
C88	0.035 (4)	0.041 (4)	0.075 (5)	−0.016 (4)	−0.015 (4)	−0.021 (4)
C89	0.050 (7)	0.069 (7)	0.070 (8)	−0.015 (6)	−0.003 (6)	−0.020 (6)
C90	0.22 (2)	0.115 (11)	0.156 (17)	−0.067 (12)	0.019 (15)	−0.059 (11)
C91	0.127 (13)	0.098 (11)	0.070 (10)	−0.052 (10)	0.026 (9)	−0.028 (9)
C92	0.091 (12)	0.149 (15)	0.137 (14)	−0.040 (11)	0.028 (10)	−0.013 (12)
C93	0.039 (6)	0.033 (6)	0.080 (8)	−0.025 (5)	0.002 (5)	−0.020 (5)
C95	0.053 (7)	0.060 (7)	0.051 (7)	−0.029 (6)	−0.012 (5)	−0.013 (6)
C96	0.075 (8)	0.078 (9)	0.069 (8)	−0.014 (7)	−0.040 (7)	−0.009 (7)
C97	0.034 (6)	0.051 (7)	0.083 (8)	0.007 (5)	−0.024 (6)	−0.011 (7)
C98	0.057 (7)	0.079 (8)	0.067 (8)	−0.044 (6)	−0.022 (6)	−0.020 (7)
C99	0.050 (5)	0.036 (4)	0.075 (5)	−0.022 (4)	−0.022 (4)	−0.016 (4)
C94	0.016 (5)	0.070 (8)	0.086 (8)	−0.007 (5)	−0.029 (6)	0.004 (7)
C100	0.079 (7)	0.053 (6)	0.044 (6)	0.000 (5)	−0.014 (5)	−0.012 (5)
C101	0.157 (13)	0.108 (12)	0.122 (13)	−0.022 (11)	−0.081 (11)	0.001 (11)
C102	0.141 (11)	0.058 (8)	0.037 (7)	0.010 (8)	0.018 (7)	0.014 (6)
C103	0.145 (14)	0.072 (8)	0.107 (12)	−0.023 (8)	−0.043 (10)	−0.013 (8)
C104	0.061 (7)	0.045 (7)	0.075 (8)	0.004 (6)	−0.008 (6)	−0.015 (6)
C107	0.048 (6)	0.039 (6)	0.057 (7)	−0.006 (5)	0.001 (5)	−0.003 (5)
C108	0.067 (8)	0.067 (8)	0.115 (10)	−0.035 (7)	−0.029 (7)	−0.004 (7)
C109	0.056 (7)	0.030 (5)	0.049 (6)	−0.025 (5)	−0.026 (5)	0.009 (5)
C110	0.046 (5)	0.048 (4)	0.084 (6)	−0.012 (4)	−0.019 (4)	−0.009 (4)
C105	0.070 (7)	0.037 (5)	0.066 (7)	−0.019 (5)	−0.006 (6)	−0.017 (5)
C106	0.035 (4)	0.041 (4)	0.075 (5)	−0.016 (4)	−0.015 (4)	−0.021 (4)
C111	0.054 (4)	0.055 (5)	0.073 (5)	−0.022 (4)	−0.020 (4)	−0.005 (4)
C112	0.127 (12)	0.055 (8)	0.090 (10)	−0.032 (8)	0.001 (9)	−0.007 (8)
C113	0.069 (5)	0.044 (5)	0.112 (7)	−0.021 (4)	−0.028 (5)	−0.027 (5)
C114	0.069 (5)	0.044 (5)	0.112 (7)	−0.021 (4)	−0.028 (5)	−0.027 (5)
C115	0.070 (8)	0.049 (7)	0.069 (8)	−0.014 (6)	−0.027 (6)	−0.008 (6)
C116	0.040 (6)	0.033 (6)	0.084 (8)	−0.024 (5)	−0.019 (6)	−0.001 (6)
C117	0.039 (3)	0.052 (3)	0.069 (4)	−0.003 (3)	−0.027 (3)	−0.011 (3)
C118	0.047 (7)	0.034 (6)	0.069 (8)	−0.003 (5)	−0.011 (6)	0.000 (6)
C119	0.065 (7)	0.039 (6)	0.090 (9)	−0.016 (6)	−0.017 (6)	−0.014 (6)
C120	0.033 (4)	0.031 (4)	0.048 (5)	−0.025 (3)	−0.016 (3)	0.000 (4)
C121	0.033 (4)	0.031 (4)	0.048 (5)	−0.025 (3)	−0.016 (3)	0.000 (4)
C122	0.054 (4)	0.055 (5)	0.073 (5)	−0.022 (4)	−0.020 (4)	−0.005 (4)
C123	0.091 (10)	0.072 (9)	0.092 (10)	−0.011 (8)	−0.046 (8)	−0.035 (8)
C124	0.111 (13)	0.070 (10)	0.170 (16)	0.004 (9)	−0.053 (12)	−0.016 (11)
C125	0.083 (9)	0.111 (12)	0.076 (9)	−0.015 (8)	−0.028 (7)	0.007 (8)
C126	0.067 (7)	0.025 (5)	0.073 (8)	−0.021 (5)	−0.012 (6)	0.007 (5)
C127	0.046 (7)	0.071 (8)	0.076 (8)	−0.017 (6)	−0.016 (6)	−0.004 (7)
C132	0.029 (6)	0.059 (7)	0.066 (8)	−0.005 (5)	−0.019 (5)	−0.007 (6)
C131	0.040 (6)	0.057 (7)	0.088 (8)	−0.023 (5)	−0.030 (6)	−0.002 (6)
C130	0.039 (3)	0.052 (3)	0.069 (4)	−0.003 (3)	−0.027 (3)	−0.011 (3)
C129	0.039 (3)	0.052 (3)	0.069 (4)	−0.003 (3)	−0.027 (3)	−0.011 (3)
C128	0.041 (6)	0.066 (7)	0.065 (8)	0.010 (6)	−0.023 (6)	−0.001 (6)
C133	0.061 (8)	0.080 (8)	0.084 (9)	−0.022 (7)	−0.036 (7)	0.009 (7)
C134	0.125 (13)	0.117 (12)	0.041 (8)	0.008 (10)	−0.027 (8)	−0.025 (8)
C135	0.091 (11)	0.119 (12)	0.069 (10)	0.014 (10)	−0.017 (9)	−0.009 (9)
C136	0.141 (10)	0.110 (9)	0.106 (9)	−0.021 (8)	−0.074 (8)	0.028 (7)
C137	0.029 (6)	0.051 (6)	0.060 (7)	0.001 (5)	−0.017 (5)	−0.007 (6)
S2	0.030 (2)	0.030 (2)	0.0333 (19)	−0.0086 (12)	−0.0074 (12)	−0.0051 (12)
O15	0.058 (6)	0.059 (6)	0.058 (6)	−0.013 (3)	−0.014 (3)	−0.012 (3)
C138	0.043 (5)	0.042 (5)	0.045 (5)	−0.010 (3)	−0.008 (3)	−0.007 (3)
C139	0.017 (4)	0.019 (4)	0.020 (4)	−0.004 (3)	−0.006 (3)	−0.002 (3)
S3	0.066 (5)	0.055 (5)	0.080 (6)	−0.047 (4)	−0.020 (4)	−0.012 (4)
O14	0.080 (10)	0.081 (10)	0.080 (9)	−0.018 (3)	−0.018 (3)	−0.015 (3)
C140	0.068 (7)	0.069 (8)	0.069 (8)	−0.016 (3)	−0.015 (3)	−0.013 (3)
C141	0.068 (7)	0.069 (8)	0.069 (8)	−0.016 (3)	−0.015 (3)	−0.013 (3)

Geometric parameters (Å, º)

S1—O13	1.476 (9)	C35—H35B	0.9800
S1—C70	1.818 (16)	C35—H35C	0.9800
S1—C71	1.819 (14)	O7—H7	0.8400
O1—H1	0.8400	O7—C72	1.441 (9)
O1—C1	1.385 (13)	O8—H8	0.8400
O2—H2	0.8400	O8—C88	1.432 (14)
O2—C17	1.334 (13)	O9—H9	0.8400
O3—H3	0.8400	O9—C99	1.384 (9)
O3—C24	1.281 (13)	O10—H10	0.8400
O4—H4	0.8400	O10—C106	1.424 (9)
O4—C42	1.315 (13)	O11—H11	0.8400
O5—H5	0.8400	O11—C121	1.318 (12)
O5—C53	1.358 (14)	O12—H12	0.8400
O6—H6	0.8400	O12—C132	1.365 (9)
O6—C64	1.476 (15)	C76—H76	0.9500
C1—C2	1.377 (15)	C76—C75	1.3900
C1—C6	1.423 (15)	C76—C77	1.3900
C2—C3	1.422 (15)	C75—C74	1.3900
C2—C69	1.447 (16)	C75—C78	1.642 (15)
C3—H3A	0.9500	C74—H74	0.9500
C3—C4	1.402 (18)	C74—C73	1.3900
C4—C5	1.466 (17)	C73—C72	1.3900
C4—C7	1.46 (2)	C73—C137	1.559 (12)
C5—H5A	0.9500	C72—C77	1.3900
C5—C6	1.427 (15)	C77—C82	1.684 (13)
C6—C11	1.459 (15)	C78—C79	1.42 (2)
C7—C8	1.393 (18)	C78—C80	1.54 (2)
C7—C9	1.46 (2)	C78—C81	1.60 (2)
C7—C10	1.54 (2)	C79—H79A	0.9800
C8—H8A	0.9800	C79—H79B	0.9800
C8—H8B	0.9800	C79—H79C	0.9800
C8—H8C	0.9800	C80—H80A	0.9800
C9—H9A	0.9800	C80—H80B	0.9800
C9—H9B	0.9800	C80—H80C	0.9800
C9—H9C	0.9800	C81—H81A	0.9800
C10—H10A	0.9800	C81—H81B	0.9800
C10—H10B	0.9800	C81—H81C	0.9800
C10—H10C	0.9800	C82—H82A	0.9900
C11—H11A	0.9900	C82—H82B	0.9900
C11—H11B	0.9900	C82—C83	1.435 (16)
C11—C12	1.471 (15)	C83—C84	1.390 (17)
C12—C13	1.377 (16)	C83—C88	1.414 (15)
C12—C17	1.435 (16)	C84—H84	0.9500
C13—H13	0.9500	C84—C85	1.429 (18)
C13—C14	1.311 (16)	C85—C86	1.326 (16)
C14—C15	1.463 (15)	C85—C89	1.575 (17)
C14—C18	1.42 (2)	C86—H86	0.9500
C15—H15	0.9500	C86—C87	1.477 (16)
C15—C16	1.396 (15)	C87—C88	1.350 (15)
C16—C17	1.400 (15)	C87—C93	1.450 (15)
C16—C22	1.450 (15)	C89—C90	1.49 (2)
C18—C19	1.59 (2)	C89—C91	1.42 (2)
C18—C20	1.608 (19)	C89—C92	1.62 (2)
C18—C21	1.471 (19)	C90—H90A	0.9800
C19—H19A	0.9800	C90—H90B	0.9800
C19—H19B	0.9800	C90—H90C	0.9800
C19—H19C	0.9800	C91—H91A	0.9800
C20—H20A	0.9800	C91—H91B	0.9800
C20—H20B	0.9800	C91—H91C	0.9800
C20—H20C	0.9800	C92—H92A	0.9800
C21—H21A	0.9800	C92—H92B	0.9800
C21—H21B	0.9800	C92—H92C	0.9800
C21—H21C	0.9800	C93—H93A	0.9900
C22—H22A	0.9900	C93—H93B	0.9900
C22—H22B	0.9900	C93—C94	1.598 (11)
C22—C23	1.607 (16)	C95—H95	0.9500
C23—C24	1.376 (16)	C95—C96	1.3900
C23—C28	1.285 (15)	C95—C94	1.3900
C24—C25	1.471 (16)	C96—C97	1.3900
C25—C26	1.311 (16)	C96—C100	1.539 (14)
C25—C36	1.622 (17)	C97—H97	0.9500
C26—H26	0.9500	C97—C98	1.3900
C26—C27	1.320 (16)	C98—C99	1.3900
C27—C28	1.480 (17)	C98—C104	1.490 (14)
C27—C142	1.51 (2)	C99—C94	1.3900
C27—C29	1.524 (18)	C100—C101	1.51 (2)
C28—H28	0.9500	C100—C102	1.645 (18)
C36—H36A	0.9900	C100—C103	1.52 (2)
C36—H36B	0.9900	C101—H10D	0.9800
C36—C37	1.386 (15)	C101—H10E	0.9800
C37—C38	1.366 (16)	C101—H10F	0.9800
C37—C42	1.409 (15)	C102—H10G	0.9800
C38—H38	0.9500	C102—H10H	0.9800
C38—C39	1.43 (2)	C102—H10I	0.9800
C39—C40	1.362 (19)	C103—H10J	0.9800
C39—C43	1.549 (12)	C103—H10K	0.9800
C40—H40	0.9500	C103—H10L	0.9800
C40—C41	1.419 (16)	C104—H10M	0.9900
C41—C42	1.353 (14)	C104—H10N	0.9900
C41—C47	1.511 (15)	C104—C105	1.598 (14)
C43—C44	1.547 (16)	C107—C108	1.3900
C43—C45	1.547 (16)	C107—C106	1.3900
C43—C46	1.544 (16)	C107—C115	1.608 (13)
C44—H44A	0.9800	C108—H108	0.9500
C44—H44B	0.9800	C108—C109	1.3900
C44—H44C	0.9800	C109—C110	1.3900
C45—H45A	0.9800	C109—C111	1.598 (13)
C45—H45B	0.9800	C110—H110	0.9500
C45—H45C	0.9800	C110—C105	1.3900
C46—H46A	0.9800	C105—C106	1.3900
C46—H46B	0.9800	C111—C112	1.492 (19)
C46—H46C	0.9800	C111—C113	1.669 (17)
C47—H47A	0.9900	C111—C114	1.485 (17)
C47—H47B	0.9900	C112—H11C	0.9800
C47—C48	1.499 (16)	C112—H11D	0.9800
C48—C49	1.390 (15)	C112—H11E	0.9800
C48—C53	1.429 (15)	C113—H11F	0.9800
C49—H49	0.9500	C113—H11G	0.9800
C49—C50	1.378 (16)	C113—H11H	0.9800
C50—C51	1.411 (17)	C114—H11I	0.9800
C50—C54	1.539 (19)	C114—H11J	0.9800
C51—H51	0.9500	C114—H11K	0.9800
C51—C52	1.283 (15)	C115—H11L	0.9900
C52—C53	1.387 (15)	C115—H11M	0.9900
C52—C58	1.560 (17)	C115—C116	1.538 (18)
C54—C55	1.522 (19)	C116—C117	1.324 (16)
C54—C56	1.57 (2)	C116—C121	1.497 (15)
C54—C57	1.569 (18)	C117—H117	0.9500
C55—H55A	0.9800	C117—C118	1.354 (17)
C55—H55B	0.9800	C118—C119	1.483 (17)
C55—H55C	0.9800	C118—C122	1.628 (18)
C56—H56A	0.9800	C119—H119	0.9500
C56—H56B	0.9800	C119—C120	1.327 (16)
C56—H56C	0.9800	C120—C121	1.281 (15)
C57—H57A	0.9800	C120—C126	1.584 (16)
C57—H57B	0.9800	C122—C123	1.435 (17)
C57—H57C	0.9800	C122—C124	1.55 (2)
C58—H58A	0.9900	C122—C125	1.49 (2)
C58—H58B	0.9900	C123—H12A	0.9800
C58—C59	1.491 (17)	C123—H12B	0.9800
C59—C60	1.422 (17)	C123—H12C	0.9800
C59—C64	1.410 (18)	C124—H12D	0.9800
C60—H60	0.9500	C124—H12E	0.9800
C60—C61	1.424 (17)	C124—H12F	0.9800
C61—C62	1.327 (16)	C125—H12G	0.9800
C61—C65	1.444 (16)	C125—H12H	0.9800
C62—H62	0.9500	C125—H12I	0.9800
C62—C63	1.402 (16)	C126—H12J	0.9900
C63—C64	1.414 (17)	C126—H12K	0.9900
C63—C69	1.498 (16)	C126—C127	1.585 (12)
C65—C66	1.497 (17)	C127—C132	1.3900
C65—C67	1.580 (17)	C127—C128	1.3900
C65—C68	1.629 (14)	C132—C131	1.3900
C66—H66A	0.9800	C131—C130	1.3900
C66—H66B	0.9800	C131—C137	1.507 (13)
C66—H66C	0.9800	C130—H130	0.9500
C67—H67A	0.9800	C130—C129	1.3900
C67—H67B	0.9800	C129—C128	1.3900
C67—H67C	0.9800	C129—C133	1.503 (17)
C68—H68A	0.9800	C128—H128	0.9500
C68—H68B	0.9800	C133—C134	1.59 (2)
C68—H68C	0.9800	C133—C135	1.432 (19)
C69—H69A	0.9900	C133—C136	1.65 (2)
C69—H69B	0.9900	C134—H13A	0.9800
C70—H70A	0.9800	C134—H13B	0.9800
C70—H70B	0.9800	C134—H13C	0.9800
C70—H70C	0.9800	C135—H13D	0.9800
C71—H71A	0.9800	C135—H13E	0.9800
C71—H71B	0.9800	C135—H13F	0.9800
C71—H71C	0.9800	C136—H13G	0.9800
C30—H30A	0.9800	C136—H13H	0.9800
C30—H30B	0.9800	C136—H13I	0.9800
C30—H30C	0.9800	C137—H13J	0.9900
C30—C142	1.55 (3)	C137—H13K	0.9900
C32—H32A	0.9800	S2—O15	1.554 (14)
C32—H32B	0.9800	S2—C138	1.743 (17)
C32—H32C	0.9800	S2—C139	1.775 (13)
C32—C142	1.63 (3)	C138—H13L	0.9800
C34—H34A	0.9800	C138—H13M	0.9800
C34—H34B	0.9800	C138—H13N	0.9800
C34—H34C	0.9800	C139—H13O	0.9800
C34—C142	1.58 (2)	C139—H13P	0.9800
C29—C31	1.56 (2)	C139—H13Q	0.9800
C29—C33	1.61 (2)	S3—O14	1.55 (2)
C29—C35	1.57 (2)	S3—C140	1.77 (2)
C31—H31A	0.9800	S3—C141	1.75 (2)
C31—H31B	0.9800	C140—H14A	0.9800
C31—H31C	0.9800	C140—H14B	0.9800
C33—H33A	0.9800	C140—H14C	0.9800
C33—H33B	0.9800	C141—H14D	0.9800
C33—H33C	0.9800	C141—H14E	0.9800
C35—H35A	0.9800	C141—H14F	0.9800
O13—S1—C70	102.9 (6)	C29—C35—H35B	109.5
O13—S1—C71	112.8 (5)	C29—C35—H35C	109.5
C70—S1—C71	98.3 (8)	H35A—C35—H35B	109.5
C1—O1—H1	109.5	H35A—C35—H35C	109.5
C17—O2—H2	109.5	H35B—C35—H35C	109.5
C24—O3—H3	109.5	C72—O7—H7	109.5
C42—O4—H4	109.5	C88—O8—H8	109.5
C53—O5—H5	109.5	C99—O9—H9	109.5
C64—O6—H6	109.5	C106—O10—H10	109.5
O1—C1—C2	117.2 (10)	C121—O11—H11	109.5
O1—C1—C6	119.5 (10)	C132—O12—H12	109.5
C2—C1—C6	122.7 (10)	C75—C76—H76	120.0
C1—C2—C3	117.1 (10)	C75—C76—C77	120.0
C1—C2—C69	123.4 (11)	C77—C76—H76	120.0
C3—C2—C69	119.6 (10)	C76—C75—C74	120.0
C2—C3—H3A	117.1	C76—C75—C78	125.6 (6)
C4—C3—C2	125.8 (10)	C74—C75—C78	113.0 (6)
C4—C3—H3A	117.1	C75—C74—H74	120.0
C3—C4—C5	113.0 (12)	C73—C74—C75	120.0
C3—C4—C7	120.6 (13)	C73—C74—H74	120.0
C5—C4—C7	125.1 (13)	C74—C73—C72	120.0
C4—C5—H5A	118.6	C74—C73—C137	119.0 (6)
C6—C5—C4	122.8 (11)	C72—C73—C137	120.3 (6)
C6—C5—H5A	118.6	C73—C72—O7	117.4 (5)
C1—C6—C5	117.3 (9)	C73—C72—C77	120.0
C1—C6—C11	116.4 (10)	C77—C72—O7	122.4 (5)
C5—C6—C11	125.6 (10)	C76—C77—C82	118.8 (5)
C4—C7—C9	111.8 (14)	C72—C77—C76	120.0
C4—C7—C10	107.9 (13)	C72—C77—C82	121.0 (5)
C8—C7—C4	114.9 (15)	C79—C78—C75	112.6 (11)
C8—C7—C9	106.3 (15)	C79—C78—C80	110.9 (15)
C8—C7—C10	107.1 (15)	C79—C78—C81	109.2 (14)
C9—C7—C10	108.7 (15)	C80—C78—C75	112.1 (12)
C7—C8—H8A	109.5	C80—C78—C81	110.5 (12)
C7—C8—H8B	109.5	C81—C78—C75	101.0 (12)
C7—C8—H8C	109.5	C78—C79—H79A	109.5
H8A—C8—H8B	109.5	C78—C79—H79B	109.5
H8A—C8—H8C	109.5	C78—C79—H79C	109.5
H8B—C8—H8C	109.5	H79A—C79—H79B	109.5
C7—C9—H9A	109.5	H79A—C79—H79C	109.5
C7—C9—H9B	109.5	H79B—C79—H79C	109.5
C7—C9—H9C	109.5	C78—C80—H80A	109.5
H9A—C9—H9B	109.5	C78—C80—H80B	109.5
H9A—C9—H9C	109.5	C78—C80—H80C	109.5
H9B—C9—H9C	109.5	H80A—C80—H80B	109.5
C7—C10—H10A	109.5	H80A—C80—H80C	109.5
C7—C10—H10B	109.5	H80B—C80—H80C	109.5
C7—C10—H10C	109.5	C78—C81—H81A	109.5
H10A—C10—H10B	109.5	C78—C81—H81B	109.5
H10A—C10—H10C	109.5	C78—C81—H81C	109.5
H10B—C10—H10C	109.5	H81A—C81—H81B	109.5
C6—C11—H11A	108.9	H81A—C81—H81C	109.5
C6—C11—H11B	108.9	H81B—C81—H81C	109.5
C6—C11—C12	113.5 (10)	C77—C82—H82A	109.6
H11A—C11—H11B	107.7	C77—C82—H82B	109.6
C12—C11—H11A	108.9	H82A—C82—H82B	108.1
C12—C11—H11B	108.9	C83—C82—C77	110.4 (10)
C13—C12—C11	125.5 (11)	C83—C82—H82A	109.6
C13—C12—C17	113.4 (10)	C83—C82—H82B	109.6
C17—C12—C11	121.0 (10)	C84—C83—C82	128.6 (12)
C12—C13—H13	114.5	C84—C83—C88	115.1 (11)
C14—C13—C12	131.1 (12)	C88—C83—C82	115.7 (11)
C14—C13—H13	114.5	C83—C84—H84	119.5
C13—C14—C15	114.0 (11)	C83—C84—C85	120.9 (12)
C13—C14—C18	127.0 (12)	C85—C84—H84	119.5
C18—C14—C15	118.9 (12)	C84—C85—C89	121.0 (11)
C14—C15—H15	120.0	C86—C85—C84	117.8 (11)
C16—C15—C14	120.0 (10)	C86—C85—C89	121.0 (11)
C16—C15—H15	120.0	C85—C86—H86	117.1
C15—C16—C17	120.2 (10)	C85—C86—C87	125.8 (12)
C15—C16—C22	117.1 (10)	C87—C86—H86	117.1
C17—C16—C22	122.0 (11)	C88—C87—C86	110.5 (10)
O2—C17—C12	125.8 (10)	C88—C87—C93	127.3 (11)
O2—C17—C16	113.6 (11)	C93—C87—C86	122.1 (11)
C16—C17—C12	120.6 (10)	C83—C88—O8	109.9 (10)
C14—C18—C19	113.7 (14)	C87—C88—O8	121.2 (10)
C14—C18—C20	110.0 (15)	C87—C88—C83	128.8 (12)
C14—C18—C21	112.9 (15)	C85—C89—C92	105.4 (12)
C20—C18—C19	103.9 (15)	C90—C89—C85	110.1 (13)
C21—C18—C19	101.8 (15)	C90—C89—C92	115.4 (16)
C21—C18—C20	114.1 (16)	C91—C89—C85	115.5 (12)
C18—C19—H19A	109.5	C91—C89—C90	106.8 (15)
C18—C19—H19B	109.5	C91—C89—C92	103.9 (14)
C18—C19—H19C	109.5	C89—C90—H90A	109.5
H19A—C19—H19B	109.5	C89—C90—H90B	109.5
H19A—C19—H19C	109.5	C89—C90—H90C	109.5
H19B—C19—H19C	109.5	H90A—C90—H90B	109.5
C18—C20—H20A	109.5	H90A—C90—H90C	109.5
C18—C20—H20B	109.5	H90B—C90—H90C	109.5
C18—C20—H20C	109.5	C89—C91—H91A	109.5
H20A—C20—H20B	109.5	C89—C91—H91B	109.5
H20A—C20—H20C	109.5	C89—C91—H91C	109.5
H20B—C20—H20C	109.5	H91A—C91—H91B	109.5
C18—C21—H21A	109.5	H91A—C91—H91C	109.5
C18—C21—H21B	109.5	H91B—C91—H91C	109.5
C18—C21—H21C	109.5	C89—C92—H92A	109.5
H21A—C21—H21B	109.5	C89—C92—H92B	109.5
H21A—C21—H21C	109.5	C89—C92—H92C	109.5
H21B—C21—H21C	109.5	H92A—C92—H92B	109.5
C16—C22—H22A	107.1	H92A—C92—H92C	109.5
C16—C22—H22B	107.1	H92B—C92—H92C	109.5
C16—C22—C23	121.1 (8)	C87—C93—H93A	109.8
H22A—C22—H22B	106.8	C87—C93—H93B	109.8
C23—C22—H22A	107.1	C87—C93—C94	109.5 (7)
C23—C22—H22B	107.1	H93A—C93—H93B	108.2
C24—C23—C22	116.0 (10)	C94—C93—H93A	109.8
C28—C23—C22	117.8 (11)	C94—C93—H93B	109.8
C28—C23—C24	126.2 (11)	C96—C95—H95	120.0
O3—C24—C23	130.1 (10)	C96—C95—C94	120.0
O3—C24—C25	118.2 (10)	C94—C95—H95	120.0
C23—C24—C25	111.6 (10)	C95—C96—C100	119.8 (7)
C24—C25—C36	115.8 (11)	C97—C96—C95	120.0
C26—C25—C24	122.6 (11)	C97—C96—C100	120.1 (7)
C26—C25—C36	121.5 (11)	C96—C97—H97	120.0
C25—C26—H26	117.9	C96—C97—C98	120.0
C25—C26—C27	124.2 (11)	C98—C97—H97	120.0
C27—C26—H26	117.9	C97—C98—C99	120.0
C26—C27—C28	115.1 (11)	C97—C98—C104	114.3 (7)
C26—C27—C142	129.6 (16)	C99—C98—C104	125.4 (7)
C26—C27—C29	123.4 (15)	O9—C99—C98	118.9 (6)
C28—C27—C142	115.3 (16)	O9—C99—C94	121.1 (6)
C28—C27—C29	121.6 (15)	C94—C99—C98	120.0
C23—C28—C27	120.3 (12)	C95—C94—C93	119.3 (7)
C23—C28—H28	119.9	C99—C94—C93	120.3 (7)
C27—C28—H28	119.9	C99—C94—C95	120.0
C25—C36—H36A	107.6	C96—C100—C102	109.0 (9)
C25—C36—H36B	107.6	C101—C100—C96	114.2 (12)
H36A—C36—H36B	107.0	C101—C100—C102	101.2 (13)
C37—C36—C25	118.9 (11)	C103—C100—C96	117.8 (11)
C37—C36—H36A	107.6	C103—C100—C101	108.1 (13)
C37—C36—H36B	107.6	C103—C100—C102	104.9 (12)
C36—C37—C42	123.1 (11)	C100—C101—H10D	109.5
C38—C37—C36	119.3 (11)	C100—C101—H10E	109.5
C38—C37—C42	117.1 (11)	C100—C101—H10F	109.5
C37—C38—H38	117.8	H10D—C101—H10E	109.5
C37—C38—C39	124.5 (11)	H10D—C101—H10F	109.5
C39—C38—H38	117.8	H10E—C101—H10F	109.5
C38—C39—C43	115.7 (12)	C100—C102—H10G	109.5
C40—C39—C38	114.7 (12)	C100—C102—H10H	109.5
C40—C39—C43	128.9 (15)	C100—C102—H10I	109.5
C39—C40—H40	118.5	H10G—C102—H10H	109.5
C39—C40—C41	123.0 (14)	H10G—C102—H10I	109.5
C41—C40—H40	118.5	H10H—C102—H10I	109.5
C40—C41—C47	120.1 (11)	C100—C103—H10J	109.5
C42—C41—C40	119.1 (10)	C100—C103—H10K	109.5
C42—C41—C47	120.8 (10)	C100—C103—H10L	109.5
O4—C42—C37	121.6 (10)	H10J—C103—H10K	109.5
O4—C42—C41	117.1 (9)	H10J—C103—H10L	109.5
C41—C42—C37	121.2 (10)	H10K—C103—H10L	109.5
C39—C43—C45	109.3 (11)	C98—C104—H10M	109.0
C44—C43—C39	114.1 (12)	C98—C104—H10N	109.0
C44—C43—C45	108.3 (12)	C98—C104—C105	113.1 (9)
C46—C43—C39	107.8 (11)	H10M—C104—H10N	107.8
C46—C43—C44	107.5 (11)	C105—C104—H10M	109.0
C46—C43—C45	109.7 (12)	C105—C104—H10N	109.0
C43—C44—H44A	109.5	C108—C107—C106	120.0
C43—C44—H44B	109.5	C108—C107—C115	119.7 (6)
C43—C44—H44C	109.5	C106—C107—C115	120.1 (6)
H44A—C44—H44B	109.5	C107—C108—H108	120.0
H44A—C44—H44C	109.5	C109—C108—C107	120.0
H44B—C44—H44C	109.5	C109—C108—H108	120.0
C43—C45—H45A	109.5	C108—C109—C110	120.0
C43—C45—H45B	109.5	C108—C109—C111	119.2 (6)
C43—C45—H45C	109.5	C110—C109—C111	120.8 (6)
H45A—C45—H45B	109.5	C109—C110—H110	120.0
H45A—C45—H45C	109.5	C109—C110—C105	120.0
H45B—C45—H45C	109.5	C105—C110—H110	120.0
C43—C46—H46A	109.5	C110—C105—C104	113.8 (6)
C43—C46—H46B	109.5	C106—C105—C104	126.1 (6)
C43—C46—H46C	109.5	C106—C105—C110	120.0
H46A—C46—H46B	109.5	C107—C106—O10	131.5 (5)
H46A—C46—H46C	109.5	C105—C106—O10	108.4 (5)
H46B—C46—H46C	109.5	C105—C106—C107	120.0
C41—C47—H47A	109.4	C109—C111—C113	106.7 (9)
C41—C47—H47B	109.4	C112—C111—C109	105.7 (10)
H47A—C47—H47B	108.0	C112—C111—C113	112.0 (10)
C48—C47—C41	111.2 (10)	C114—C111—C109	117.6 (9)
C48—C47—H47A	109.4	C114—C111—C112	106.0 (12)
C48—C47—H47B	109.4	C114—C111—C113	109.0 (10)
C49—C48—C47	118.8 (10)	C111—C112—H11C	109.5
C49—C48—C53	117.1 (10)	C111—C112—H11D	109.5
C53—C48—C47	124.1 (10)	C111—C112—H11E	109.5
C48—C49—H49	117.4	H11C—C112—H11D	109.5
C50—C49—C48	125.3 (12)	H11C—C112—H11E	109.5
C50—C49—H49	117.4	H11D—C112—H11E	109.5
C49—C50—C51	113.7 (12)	C111—C113—H11F	109.5
C49—C50—C54	120.6 (13)	C111—C113—H11G	109.5
C51—C50—C54	125.7 (11)	C111—C113—H11H	109.5
C50—C51—H51	118.5	H11F—C113—H11G	109.5
C52—C51—C50	123.1 (12)	H11F—C113—H11H	109.5
C52—C51—H51	118.5	H11G—C113—H11H	109.5
C51—C52—C53	124.7 (12)	C111—C114—H11I	109.5
C51—C52—C58	123.4 (12)	C111—C114—H11J	109.5
C53—C52—C58	111.9 (11)	C111—C114—H11K	109.5
O5—C53—C48	122.4 (9)	H11I—C114—H11J	109.5
O5—C53—C52	121.5 (10)	H11I—C114—H11K	109.5
C52—C53—C48	115.9 (11)	H11J—C114—H11K	109.5
C50—C54—C56	111.2 (12)	C107—C115—H11L	109.9
C50—C54—C57	108.6 (13)	C107—C115—H11M	109.9
C55—C54—C50	107.7 (11)	H11L—C115—H11M	108.3
C55—C54—C56	108.9 (12)	C116—C115—C107	108.8 (9)
C55—C54—C57	107.9 (13)	C116—C115—H11L	109.9
C56—C54—C57	112.4 (13)	C116—C115—H11M	109.9
C54—C55—H55A	109.5	C117—C116—C115	127.8 (11)
C54—C55—H55B	109.5	C117—C116—C121	119.1 (11)
C54—C55—H55C	109.5	C121—C116—C115	113.1 (10)
H55A—C55—H55B	109.5	C116—C117—H117	116.6
H55A—C55—H55C	109.5	C116—C117—C118	126.8 (12)
H55B—C55—H55C	109.5	C118—C117—H117	116.6
C54—C56—H56A	109.5	C117—C118—C119	112.0 (11)
C54—C56—H56B	109.5	C117—C118—C122	126.5 (11)
C54—C56—H56C	109.5	C119—C118—C122	121.4 (11)
H56A—C56—H56B	109.5	C118—C119—H119	120.0
H56A—C56—H56C	109.5	C120—C119—C118	119.9 (12)
H56B—C56—H56C	109.5	C120—C119—H119	120.0
C54—C57—H57A	109.5	C119—C120—C126	114.0 (10)
C54—C57—H57B	109.5	C121—C120—C119	128.0 (11)
C54—C57—H57C	109.5	C121—C120—C126	116.7 (10)
H57A—C57—H57B	109.5	O11—C121—C116	110.4 (9)
H57A—C57—H57C	109.5	C120—C121—O11	135.5 (10)
H57B—C57—H57C	109.5	C120—C121—C116	113.5 (11)
C52—C58—H58A	108.1	C123—C122—C118	108.1 (11)
C52—C58—H58B	108.1	C123—C122—C124	119.9 (13)
H58A—C58—H58B	107.3	C123—C122—C125	113.8 (13)
C59—C58—C52	116.7 (9)	C124—C122—C118	100.8 (11)
C59—C58—H58A	108.1	C125—C122—C118	106.3 (10)
C59—C58—H58B	108.1	C125—C122—C124	106.3 (13)
C60—C59—C58	121.9 (12)	C122—C123—H12A	109.5
C60—C59—C64	112.7 (10)	C122—C123—H12B	109.5
C64—C59—C58	124.6 (11)	C122—C123—H12C	109.5
C59—C60—H60	118.7	H12A—C123—H12B	109.5
C59—C60—C61	122.6 (12)	H12A—C123—H12C	109.5
C61—C60—H60	118.7	H12B—C123—H12C	109.5
C60—C61—C65	121.1 (11)	C122—C124—H12D	109.5
C62—C61—C60	116.6 (12)	C122—C124—H12E	109.5
C62—C61—C65	122.3 (12)	C122—C124—H12F	109.5
C61—C62—H62	115.6	H12D—C124—H12E	109.5
C61—C62—C63	128.7 (12)	H12D—C124—H12F	109.5
C63—C62—H62	115.6	H12E—C124—H12F	109.5
C62—C63—C64	110.3 (10)	C122—C125—H12G	109.5
C62—C63—C69	130.5 (10)	C122—C125—H12H	109.5
C64—C63—C69	118.8 (10)	C122—C125—H12I	109.5
C59—C64—O6	114.8 (10)	H12G—C125—H12H	109.5
C63—C64—O6	115.1 (11)	H12G—C125—H12I	109.5
C63—C64—C59	128.0 (11)	H12H—C125—H12I	109.5
C61—C65—C66	121.4 (11)	C120—C126—H12J	110.1
C61—C65—C67	109.6 (10)	C120—C126—H12K	110.1
C61—C65—C68	112.1 (9)	H12J—C126—H12K	108.4
C66—C65—C67	106.3 (10)	C127—C126—C120	108.2 (8)
C66—C65—C68	105.3 (9)	C127—C126—H12J	110.1
C67—C65—C68	99.8 (9)	C127—C126—H12K	110.1
C65—C66—H66A	109.5	C132—C127—C126	124.1 (7)
C65—C66—H66B	109.5	C132—C127—C128	120.0
C65—C66—H66C	109.5	C128—C127—C126	115.9 (7)
H66A—C66—H66B	109.5	O12—C132—C127	116.6 (6)
H66A—C66—H66C	109.5	O12—C132—C131	123.2 (6)
H66B—C66—H66C	109.5	C131—C132—C127	120.0
C65—C67—H67A	109.5	C132—C131—C137	122.6 (7)
C65—C67—H67B	109.5	C130—C131—C132	120.0
C65—C67—H67C	109.5	C130—C131—C137	117.4 (7)
H67A—C67—H67B	109.5	C131—C130—H130	120.0
H67A—C67—H67C	109.5	C129—C130—C131	120.0
H67B—C67—H67C	109.5	C129—C130—H130	120.0
C65—C68—H68A	109.5	C130—C129—C128	120.0
C65—C68—H68B	109.5	C130—C129—C133	123.9 (8)
C65—C68—H68C	109.5	C128—C129—C133	116.0 (8)
H68A—C68—H68B	109.5	C127—C128—H128	120.0
H68A—C68—H68C	109.5	C129—C128—C127	120.0
H68B—C68—H68C	109.5	C129—C128—H128	120.0
C2—C69—C63	115.9 (10)	C129—C133—C134	112.4 (10)
C2—C69—H69A	108.3	C129—C133—C136	108.1 (11)
C2—C69—H69B	108.3	C134—C133—C136	106.2 (13)
C63—C69—H69A	108.3	C135—C133—C129	120.4 (13)
C63—C69—H69B	108.3	C135—C133—C134	101.5 (13)
H69A—C69—H69B	107.4	C135—C133—C136	107.3 (13)
S1—C70—H70A	109.5	C133—C134—H13A	109.5
S1—C70—H70B	109.5	C133—C134—H13B	109.5
S1—C70—H70C	109.5	C133—C134—H13C	109.5
H70A—C70—H70B	109.5	H13A—C134—H13B	109.5
H70A—C70—H70C	109.5	H13A—C134—H13C	109.5
H70B—C70—H70C	109.5	H13B—C134—H13C	109.5
S1—C71—H71A	109.5	C133—C135—H13D	109.5
S1—C71—H71B	109.5	C133—C135—H13E	109.5
S1—C71—H71C	109.5	C133—C135—H13F	109.5
H71A—C71—H71B	109.5	H13D—C135—H13E	109.5
H71A—C71—H71C	109.5	H13D—C135—H13F	109.5
H71B—C71—H71C	109.5	H13E—C135—H13F	109.5
H30A—C30—H30B	109.5	C133—C136—H13G	109.5
H30A—C30—H30C	109.5	C133—C136—H13H	109.5
H30B—C30—H30C	109.5	C133—C136—H13I	109.5
C142—C30—H30A	109.5	H13G—C136—H13H	109.5
C142—C30—H30B	109.5	H13G—C136—H13I	109.5
C142—C30—H30C	109.5	H13H—C136—H13I	109.5
H32A—C32—H32B	109.5	C73—C137—H13J	108.8
H32A—C32—H32C	109.5	C73—C137—H13K	108.8
H32B—C32—H32C	109.5	C131—C137—C73	113.6 (8)
C142—C32—H32A	109.5	C131—C137—H13J	108.8
C142—C32—H32B	109.5	C131—C137—H13K	108.8
C142—C32—H32C	109.5	H13J—C137—H13K	107.7
H34A—C34—H34B	109.5	O15—S2—C138	96.8 (9)
H34A—C34—H34C	109.5	O15—S2—C139	107.8 (8)
H34B—C34—H34C	109.5	C138—S2—C139	101.6 (8)
C142—C34—H34A	109.5	S2—C138—H13L	109.5
C142—C34—H34B	109.5	S2—C138—H13M	109.5
C142—C34—H34C	109.5	S2—C138—H13N	109.5
C27—C142—C30	120 (2)	H13L—C138—H13M	109.5
C27—C142—C32	105.8 (16)	H13L—C138—H13N	109.5
C27—C142—C34	109.9 (16)	H13M—C138—H13N	109.5
C30—C142—C32	106.7 (17)	S2—C139—H13O	109.5
C30—C142—C34	110.6 (19)	S2—C139—H13P	109.5
C34—C142—C32	102.8 (19)	S2—C139—H13Q	109.5
C27—C29—C31	109.7 (18)	H13O—C139—H13P	109.5
C27—C29—C33	110.6 (18)	H13O—C139—H13Q	109.5
C27—C29—C35	110.5 (16)	H13P—C139—H13Q	109.5
C31—C29—C33	107.3 (16)	O14—S3—C140	109.5 (16)
C31—C29—C35	119.1 (19)	O14—S3—C141	101.1 (17)
C35—C29—C33	98.9 (18)	C141—S3—C140	98.0 (15)
C29—C31—H31A	109.5	S3—C140—H14A	109.5
C29—C31—H31B	109.5	S3—C140—H14B	109.5
C29—C31—H31C	109.5	S3—C140—H14C	109.5
H31A—C31—H31B	109.5	H14A—C140—H14B	109.5
H31A—C31—H31C	109.5	H14A—C140—H14C	109.5
H31B—C31—H31C	109.5	H14B—C140—H14C	109.5
C29—C33—H33A	109.5	S3—C141—H14D	109.5
C29—C33—H33B	109.5	S3—C141—H14E	109.5
C29—C33—H33C	109.5	S3—C141—H14F	109.5
H33A—C33—H33B	109.5	H14D—C141—H14E	109.5
H33A—C33—H33C	109.5	H14D—C141—H14F	109.5
H33B—C33—H33C	109.5	H14E—C141—H14F	109.5
C29—C35—H35A	109.5
O1—C1—C2—C3	−176.0 (10)	C69—C63—C64—O6	−12.7 (14)
O1—C1—C2—C69	2.3 (16)	C69—C63—C64—C59	−175.2 (12)
O1—C1—C6—C5	178.9 (10)	C142—C27—C28—C23	−179.7 (12)
O1—C1—C6—C11	−10.1 (15)	C29—C27—C28—C23	178.7 (13)
O3—C24—C25—C26	−177.0 (10)	O7—C72—C77—C76	−175.4 (8)
O3—C24—C25—C36	−1.7 (15)	O7—C72—C77—C82	10.0 (9)
C1—C2—C3—C4	−6.5 (18)	O9—C99—C94—C93	−6.7 (8)
C1—C2—C69—C63	106.1 (13)	O9—C99—C94—C95	−179.8 (7)
C1—C6—C11—C12	−75.7 (13)	O12—C132—C131—C130	174.8 (8)
C2—C1—C6—C5	8.1 (16)	O12—C132—C131—C137	−6.1 (9)
C2—C1—C6—C11	179.0 (11)	C76—C75—C74—C73	0.0
C2—C3—C4—C5	12.9 (19)	C76—C75—C78—C79	155.5 (11)
C2—C3—C4—C7	−179.1 (13)	C76—C75—C78—C80	−78.6 (12)
C3—C2—C69—C63	−75.7 (14)	C76—C75—C78—C81	39.1 (14)
C3—C4—C5—C6	−9.0 (18)	C76—C77—C82—C83	71.7 (9)
C3—C4—C7—C8	−52 (2)	C75—C76—C77—C72	0.0
C3—C4—C7—C9	69 (2)	C75—C76—C77—C82	174.7 (8)
C3—C4—C7—C10	−171.7 (15)	C75—C74—C73—C72	0.0
C4—C5—C6—C1	−0.6 (17)	C75—C74—C73—C137	170.1 (8)
C4—C5—C6—C11	−170.6 (12)	C74—C75—C78—C79	−38.0 (16)
C5—C4—C7—C8	114.2 (18)	C74—C75—C78—C80	87.9 (11)
C5—C4—C7—C9	−124.6 (16)	C74—C75—C78—C81	−154.4 (10)
C5—C4—C7—C10	−5 (2)	C74—C73—C72—O7	175.6 (8)
C5—C6—C11—C12	94.3 (14)	C74—C73—C72—C77	0.0
C6—C1—C2—C3	−4.9 (17)	C74—C73—C137—C131	−97.3 (9)
C6—C1—C2—C69	173.3 (11)	C73—C72—C77—C76	0.0
C6—C11—C12—C13	−40.8 (15)	C73—C72—C77—C82	−174.6 (8)
C6—C11—C12—C17	138.2 (11)	C72—C73—C137—C131	72.8 (10)
C7—C4—C5—C6	−176.4 (14)	C72—C77—C82—C83	−113.6 (8)
C11—C12—C13—C14	−173.4 (12)	C77—C76—C75—C74	0.0
C11—C12—C17—O2	2.1 (15)	C77—C76—C75—C78	165.7 (11)
C11—C12—C17—C16	−179.4 (10)	C77—C82—C83—C84	−16.3 (14)
C12—C13—C14—C15	−10.0 (19)	C77—C82—C83—C88	172.3 (7)
C12—C13—C14—C18	167.5 (14)	C78—C75—C74—C73	−167.4 (9)
C13—C12—C17—O2	−178.8 (10)	C82—C83—C84—C85	177.9 (9)
C13—C12—C17—C16	−0.3 (14)	C82—C83—C88—O8	1.4 (11)
C13—C14—C15—C16	5.3 (15)	C82—C83—C88—C87	176.6 (10)
C13—C14—C18—C19	1 (2)	C83—C84—C85—C86	9.0 (16)
C13—C14—C18—C20	−115.0 (16)	C83—C84—C85—C89	−175.7 (9)
C13—C14—C18—C21	116.3 (16)	C84—C83—C88—O8	−171.2 (8)
C14—C15—C16—C17	0.4 (14)	C84—C83—C88—C87	4.0 (16)
C14—C15—C16—C22	−170.3 (9)	C84—C85—C86—C87	−0.2 (17)
C15—C14—C18—C19	178.4 (13)	C84—C85—C89—C90	−72.5 (17)
C15—C14—C18—C20	62.3 (18)	C84—C85—C89—C91	166.5 (12)
C15—C14—C18—C21	−66.3 (17)	C84—C85—C89—C92	52.5 (15)
C15—C16—C17—O2	175.7 (9)	C85—C86—C87—C88	−5.8 (16)
C15—C16—C17—C12	−3.0 (15)	C85—C86—C87—C93	177.4 (10)
C15—C16—C22—C23	85.4 (13)	C86—C85—C89—C90	102.6 (17)
C16—C22—C23—C24	82.4 (13)	C86—C85—C89—C91	−18.4 (17)
C16—C22—C23—C28	−95.3 (12)	C86—C85—C89—C92	−132.4 (13)
C17—C12—C13—C14	7.6 (18)	C86—C87—C88—O8	178.5 (8)
C17—C16—C22—C23	−85.1 (14)	C86—C87—C88—C83	3.7 (15)
C18—C14—C15—C16	−172.4 (12)	C86—C87—C93—C94	92.5 (12)
C22—C16—C17—O2	−14.0 (14)	C87—C93—C94—C95	−92.3 (10)
C22—C16—C17—C12	167.3 (9)	C87—C93—C94—C99	94.5 (9)
C22—C23—C24—O3	1.9 (16)	C88—C83—C84—C85	−10.6 (14)
C22—C23—C24—C25	−175.9 (8)	C88—C87—C93—C94	−83.8 (13)
C22—C23—C28—C27	175.8 (8)	C89—C85—C86—C87	−175.5 (10)
C23—C24—C25—C26	1.1 (15)	C93—C87—C88—O8	−4.8 (16)
C23—C24—C25—C36	176.4 (9)	C93—C87—C88—C83	−179.6 (9)
C24—C23—C28—C27	−1.8 (15)	C95—C96—C97—C98	0.0
C24—C25—C26—C27	−3.9 (17)	C95—C96—C100—C101	−64.0 (13)
C24—C25—C36—C37	−172.5 (10)	C95—C96—C100—C102	48.3 (12)
C25—C26—C27—C28	3.7 (16)	C95—C96—C100—C103	167.6 (11)
C25—C26—C27—C142	−177.8 (14)	C96—C95—C94—C93	−173.2 (7)
C25—C26—C27—C29	−175.9 (14)	C96—C95—C94—C99	0.0
C25—C36—C37—C38	−75.0 (15)	C96—C97—C98—C99	0.0
C25—C36—C37—C42	113.0 (13)	C96—C97—C98—C104	−173.3 (8)
C26—C25—C36—C37	2.8 (17)	C97—C96—C100—C101	113.2 (12)
C26—C27—C28—C23	−0.9 (14)	C97—C96—C100—C102	−134.4 (10)
C26—C27—C142—C30	−170.5 (17)	C97—C96—C100—C103	−15.1 (15)
C26—C27—C142—C32	−50 (2)	C97—C98—C99—O9	179.8 (7)
C26—C27—C142—C34	60 (2)	C97—C98—C99—C94	0.0
C26—C27—C29—C31	−112 (2)	C97—C98—C104—C105	58.0 (10)
C26—C27—C29—C33	6 (2)	C98—C99—C94—C93	173.1 (7)
C26—C27—C29—C35	114.7 (19)	C98—C99—C94—C95	0.0
C28—C23—C24—O3	179.5 (11)	C98—C104—C105—C110	−103.8 (9)
C28—C23—C24—C25	1.7 (15)	C98—C104—C105—C106	73.0 (11)
C28—C27—C142—C30	8 (2)	C99—C98—C104—C105	−114.9 (8)
C28—C27—C142—C32	128.4 (16)	C94—C95—C96—C97	0.0
C28—C27—C142—C34	−121.3 (19)	C94—C95—C96—C100	177.3 (8)
C28—C27—C29—C31	68 (2)	C100—C96—C97—C98	−177.3 (8)
C28—C27—C29—C33	−173.3 (12)	C104—C98—C99—O9	−7.6 (9)
C28—C27—C29—C35	−65 (2)	C104—C98—C99—C94	172.5 (9)
C36—C25—C26—C27	−178.9 (10)	C104—C105—C106—O10	2.2 (10)
C36—C37—C38—C39	−179.2 (14)	C104—C105—C106—C107	−176.6 (9)
C36—C37—C42—O4	0.1 (17)	C107—C108—C109—C110	0.0
C36—C37—C42—C41	176.9 (11)	C107—C108—C109—C111	178.5 (8)
C37—C38—C39—C40	3 (2)	C107—C115—C116—C117	−9.2 (15)
C37—C38—C39—C43	173.6 (13)	C107—C115—C116—C121	173.5 (8)
C38—C37—C42—O4	−172.1 (11)	C108—C107—C106—O10	−178.5 (9)
C38—C37—C42—C41	4.8 (16)	C108—C107—C106—C105	0.0
C38—C39—C40—C41	4 (2)	C108—C107—C115—C116	77.4 (9)
C38—C39—C43—C44	−53.1 (18)	C108—C109—C110—C105	0.0
C38—C39—C43—C45	−174.6 (15)	C108—C109—C111—C112	−62.7 (11)
C38—C39—C43—C46	66.3 (18)	C108—C109—C111—C113	56.6 (10)
C39—C40—C41—C42	−5 (2)	C108—C109—C111—C114	179.2 (9)
C39—C40—C41—C47	175.2 (15)	C109—C110—C105—C104	177.0 (8)
C40—C39—C43—C44	116 (2)	C109—C110—C105—C106	0.0
C40—C39—C43—C45	−5 (2)	C110—C109—C111—C112	115.7 (10)
C40—C39—C43—C46	−124.3 (19)	C110—C109—C111—C113	−124.9 (8)
C40—C41—C42—O4	177.9 (11)	C110—C109—C111—C114	−2.3 (14)
C40—C41—C42—C37	0.9 (16)	C110—C105—C106—O10	178.8 (7)
C40—C41—C47—C48	103.1 (13)	C110—C105—C106—C107	0.0
C41—C47—C48—C49	−56.7 (14)	C106—C107—C108—C109	0.0
C41—C47—C48—C53	123.3 (11)	C106—C107—C115—C116	−107.6 (9)
C42—C37—C38—C39	−7 (2)	C111—C109—C110—C105	−178.5 (9)
C42—C41—C47—C48	−76.4 (14)	C115—C107—C108—C109	175.0 (9)
C43—C39—C40—C41	−165.9 (15)	C115—C107—C106—O10	6.6 (11)
C47—C41—C42—O4	−2.7 (15)	C115—C107—C106—C105	−175.0 (9)
C47—C41—C42—C37	−179.7 (11)	C115—C116—C117—C118	179.5 (11)
C47—C48—C49—C50	177.7 (11)	C115—C116—C121—O11	−3.4 (11)
C47—C48—C53—O5	1.1 (15)	C115—C116—C121—C120	−175.7 (9)
C47—C48—C53—C52	−175.1 (10)	C116—C117—C118—C119	1.2 (17)
C48—C49—C50—C51	−0.8 (17)	C116—C117—C118—C122	−177.5 (10)
C48—C49—C50—C54	177.4 (11)	C117—C116—C121—O11	179.1 (9)
C49—C48—C53—O5	−178.9 (10)	C117—C116—C121—C120	6.8 (13)
C49—C48—C53—C52	4.9 (13)	C117—C118—C119—C120	−2.7 (15)
C49—C50—C51—C52	1.1 (17)	C117—C118—C122—C123	60.5 (16)
C49—C50—C54—C55	−112.7 (14)	C117—C118—C122—C124	−66.2 (15)
C49—C50—C54—C56	6.5 (17)	C117—C118—C122—C125	−176.9 (12)
C49—C50—C54—C57	130.7 (14)	C118—C119—C120—C121	7.7 (17)
C50—C51—C52—C53	2.0 (17)	C118—C119—C120—C126	173.8 (9)
C50—C51—C52—C58	179.2 (11)	C119—C118—C122—C123	−118.1 (12)
C51—C50—C54—C55	65.3 (17)	C119—C118—C122—C124	115.2 (13)
C51—C50—C54—C56	−175.5 (13)	C119—C118—C122—C125	4.5 (15)
C51—C50—C54—C57	−51.4 (17)	C119—C120—C121—O11	−179.0 (10)
C51—C52—C53—O5	178.7 (10)	C119—C120—C121—C116	−9.3 (14)
C51—C52—C53—C48	−5.0 (15)	C119—C120—C126—C127	99.6 (10)
C51—C52—C58—C59	86.7 (15)	C120—C126—C127—C132	84.5 (10)
C52—C58—C59—C60	−82.0 (14)	C120—C126—C127—C128	−95.8 (9)
C52—C58—C59—C64	87.4 (16)	C121—C116—C117—C118	−3.3 (17)
C53—C48—C49—C50	−2.2 (16)	C121—C120—C126—C127	−92.5 (11)
C53—C52—C58—C59	−95.7 (13)	C122—C118—C119—C120	176.1 (10)
C54—C50—C51—C52	−177.0 (12)	C126—C120—C121—O11	15.2 (15)
C58—C52—C53—O5	1.3 (13)	C126—C120—C121—C116	−175.1 (8)
C58—C52—C53—C48	177.5 (9)	C126—C127—C132—O12	4.5 (9)
C58—C59—C60—C61	177.8 (10)	C126—C127—C132—C131	179.7 (8)
C58—C59—C64—O6	14.9 (17)	C126—C127—C128—C129	−179.7 (7)
C58—C59—C64—C63	177.4 (12)	C127—C132—C131—C130	0.0
C59—C60—C61—C62	−3.1 (15)	C127—C132—C131—C137	179.0 (7)
C59—C60—C61—C65	179.8 (10)	C132—C127—C128—C129	0.0
C60—C59—C64—O6	−174.9 (9)	C132—C131—C130—C129	0.0
C60—C59—C64—C63	−12.3 (18)	C132—C131—C137—C73	−122.7 (7)
C60—C61—C62—C63	2.7 (16)	C131—C130—C129—C128	0.0
C60—C61—C65—C66	0.3 (15)	C131—C130—C129—C133	−179.3 (8)
C60—C61—C65—C67	124.8 (11)	C130—C131—C137—C73	56.4 (9)
C60—C61—C65—C68	−125.3 (10)	C130—C129—C128—C127	0.0
C61—C62—C63—C64	−6.2 (16)	C130—C129—C133—C134	−9.4 (13)
C61—C62—C63—C69	−178.4 (11)	C130—C129—C133—C135	−128.8 (13)
C62—C61—C65—C66	−176.6 (11)	C130—C129—C133—C136	107.5 (10)
C62—C61—C65—C67	−52.1 (14)	C128—C127—C132—O12	−175.2 (7)
C62—C61—C65—C68	57.8 (13)	C128—C127—C132—C131	0.0
C62—C63—C64—O6	174.1 (9)	C128—C129—C133—C134	171.3 (9)
C62—C63—C64—C59	11.6 (17)	C128—C129—C133—C135	51.9 (15)
C62—C63—C69—C2	4.9 (17)	C128—C129—C133—C136	−71.8 (11)
C64—C59—C60—C61	7.3 (15)	C133—C129—C128—C127	179.3 (8)
C64—C63—C69—C2	−166.8 (10)	C137—C73—C72—O7	5.6 (9)
C65—C61—C62—C63	179.7 (10)	C137—C73—C72—C77	−170.0 (9)
C69—C2—C3—C4	175.2 (12)	C137—C131—C130—C129	−179.1 (7)

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O1—H1···O13	0.84	1.96	2.754 (11)	156
O3—H3···O2	0.84	1.88	2.702 (11)	167
O4—H4···O13	0.84	2.05	2.831 (11)	154
O6—H6···O5	0.84	1.82	2.661 (12)	175
O7—H7···O15	0.84	2.07	2.692 (18)	131
O7—H7···O14	0.84	2.23	2.77 (3)	122
O9—H9···O8	0.84	1.96	2.719 (11)	150
O10—H10···O14	0.84	1.96	2.75 (3)	157
O11—H11···O12	0.84	1.84	2.667 (11)	170

(2)

Crystal data

2(C2H6OS)·C66H84O6·C3H7NO	Z = 2
Mr = 1202.68	F(000) = 1304
Triclinic, P1	Dx = 1.148 Mg m^−3
a = 15.7313 (3) Å	Cu Kα radiation, λ = 1.54184 Å
b = 15.9323 (3) Å	Cell parameters from 37709 reflections
c = 17.2805 (3) Å	θ = 3.9–77.5°
α = 112.7464 (18)°	µ = 1.12 mm^−1
β = 116.3321 (18)°	T = 100 K
γ = 91.3671 (15)°	Block, colourless
V = 3478.37 (13) Å^3	0.22 × 0.21 × 0.15 mm

Data collection

SuperNova, Dual, Cu at home/near, HyPix diffractometer	13696 independent reflections
Radiation source: micro-focus sealed X-ray tube, SuperNova (Cu) X-ray Source	11955 reflections with I > 2σ(I)
Mirror monochromator	Rint = 0.038
Detector resolution: 10.0000 pixels mm^-1	θmax = 72.1°, θmin = 3.3°
ω scans	h = −19→17
Absorption correction: multi-scan CrysAlisPro 1.171.42.36a (Rigaku Oxford Diffraction, 2021) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.	k = −19→19
Tmin = 0.663, Tmax = 1.000	l = −21→21
66517 measured reflections

Refinement

Refinement on F^2	84 restraints
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.065	H-atom parameters constrained
wR(F^2) = 0.199	w = 1/[σ^2(Fo^2) + (0.1137P)^2 + 3.3243P] where P = (Fo^2 + 2Fc^2)/3
S = 1.08	(Δ/σ)max = 0.001
13696 reflections	Δρmax = 1.54 e Å^−3
827 parameters	Δρmin = −1.63 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)
S2	0.91259 (4)	0.47658 (4)	0.37482 (4)	0.02876 (15)
S1	0.61520 (4)	0.47277 (4)	0.58113 (4)	0.02959 (15)
O2	0.60075 (11)	0.57388 (11)	0.40960 (11)	0.0252 (3)
H2	0.540360	0.557770	0.387653	0.038*
O3	0.76293 (12)	0.66742 (11)	0.58741 (11)	0.0269 (3)
H3	0.710259	0.648778	0.535273	0.040*
O5	0.99705 (11)	0.45490 (12)	0.82489 (11)	0.0269 (3)
H5	0.985812	0.420814	0.768651	0.040*
O4	1.03316 (11)	0.63283 (12)	0.84637 (12)	0.0279 (3)
H4	1.031712	0.582600	0.851570	0.042*
O6	0.93331 (11)	0.35625 (12)	0.63172 (11)	0.0272 (3)
H6	0.935040	0.389909	0.604910	0.041*
O2S	1.01760 (11)	0.50755 (12)	0.40190 (12)	0.0299 (4)
O1	0.69007 (12)	0.42965 (12)	0.40909 (11)	0.0290 (4)
H1	0.654693	0.466824	0.398076	0.043*
O1S	0.57688 (13)	0.48722 (15)	0.65104 (14)	0.0434 (5)
C50	0.91993 (15)	0.42884 (16)	0.83608 (15)	0.0237 (4)
C13	0.62484 (15)	0.55473 (16)	0.20175 (15)	0.0231 (4)
H13	0.615570	0.507705	0.142389	0.028*
C14	0.66192 (15)	0.64815 (16)	0.22865 (16)	0.0253 (4)
C28	0.81742 (16)	0.74585 (15)	0.60252 (16)	0.0244 (4)
C60	0.79078 (16)	0.26302 (15)	0.47362 (16)	0.0241 (4)
C34	0.91652 (15)	0.71859 (15)	0.79778 (15)	0.0228 (4)
C38	0.91880 (16)	0.65621 (15)	0.90654 (15)	0.0237 (4)
C27	0.91563 (16)	0.77489 (16)	0.67609 (16)	0.0254 (4)
C35	0.84076 (16)	0.75860 (15)	0.80376 (16)	0.0247 (4)
H35	0.815348	0.794859	0.769829	0.030*
C49	0.86539 (16)	0.33661 (16)	0.78460 (16)	0.0244 (4)
C45	0.90021 (15)	0.49701 (16)	0.90237 (15)	0.0237 (4)
C11	0.55054 (15)	0.42747 (15)	0.22325 (15)	0.0233 (4)
H11A	0.514711	0.428132	0.258211	0.028*
H11B	0.501568	0.403107	0.154199	0.028*
C23	0.78020 (16)	0.79698 (16)	0.54999 (15)	0.0247 (4)
C17	0.61747 (15)	0.59799 (15)	0.34748 (15)	0.0217 (4)
C4	0.66770 (16)	0.22297 (15)	0.15644 (16)	0.0243 (4)
C16	0.65516 (15)	0.69196 (16)	0.37723 (15)	0.0236 (4)
C12	0.60098 (14)	0.52814 (15)	0.25903 (15)	0.0219 (4)
C66	0.82092 (16)	0.31555 (16)	0.42961 (16)	0.0266 (5)
H66A	0.842902	0.383096	0.474776	0.032*
H66B	0.877777	0.295181	0.424081	0.032*
C36	0.80055 (16)	0.74740 (15)	0.85797 (16)	0.0247 (4)
C48	0.78640 (16)	0.31437 (17)	0.79578 (16)	0.0266 (5)
H48	0.747561	0.252014	0.758927	0.032*
C39	0.95602 (15)	0.66820 (15)	0.85107 (15)	0.0233 (4)
C6	0.61591 (15)	0.35947 (15)	0.23410 (15)	0.0225 (4)
C47	0.76283 (16)	0.38035 (17)	0.85893 (17)	0.0272 (5)
C55	0.88907 (17)	0.25851 (16)	0.71795 (16)	0.0267 (5)
H55A	0.880888	0.201637	0.726801	0.032*
H55B	0.958349	0.277230	0.736486	0.032*
C61	0.84904 (16)	0.28537 (15)	0.57141 (16)	0.0240 (4)
C37	0.84114 (16)	0.69564 (16)	0.90877 (16)	0.0252 (4)
H37	0.815107	0.686962	0.946066	0.030*
C5	0.60964 (15)	0.28736 (15)	0.15182 (15)	0.0237 (4)
H5A	0.563946	0.282148	0.090396	0.028*
C59	0.70780 (17)	0.18962 (16)	0.41869 (16)	0.0271 (5)
H59	0.668015	0.173861	0.352340	0.033*
C3	0.73607 (16)	0.23446 (16)	0.24802 (16)	0.0254 (4)
H3A	0.778806	0.193326	0.253248	0.030*
C1	0.68166 (16)	0.36469 (15)	0.32409 (15)	0.0236 (4)
C15	0.67640 (16)	0.71492 (16)	0.31669 (16)	0.0256 (4)
H15	0.701798	0.778778	0.336421	0.031*
C2	0.74384 (16)	0.30388 (16)	0.33175 (16)	0.0243 (4)
C33	0.95626 (16)	0.71967 (16)	0.73245 (16)	0.0255 (4)
H33A	1.027841	0.744790	0.772509	0.031*
H33B	0.944498	0.654068	0.686093	0.031*
C26	0.97474 (17)	0.85219 (17)	0.69201 (17)	0.0286 (5)
H26	1.041017	0.871483	0.741416	0.034*
C56	0.82547 (17)	0.23479 (16)	0.61198 (16)	0.0259 (5)
C22	0.67373 (16)	0.76863 (16)	0.47293 (16)	0.0256 (4)
H22A	0.653741	0.824108	0.463957	0.031*
H22B	0.633144	0.746431	0.494726	0.031*
C44	0.95871 (16)	0.59793 (16)	0.96040 (16)	0.0253 (4)
H44A	0.957585	0.625721	1.021933	0.030*
H44B	1.027464	0.599413	0.975749	0.030*
C57	0.74179 (18)	0.16221 (16)	0.55478 (17)	0.0287 (5)
H57	0.725727	0.127965	0.582810	0.034*
C58	0.68071 (18)	0.13815 (16)	0.45741 (17)	0.0297 (5)
C24	0.84353 (18)	0.87447 (16)	0.56892 (17)	0.0280 (5)
H24	0.818456	0.908646	0.532522	0.034*
C18	0.68286 (18)	0.67619 (18)	0.16171 (17)	0.0313 (5)
C3S	0.84090 (17)	0.4561 (2)	0.25233 (17)	0.0337 (5)
H3SA	0.856125	0.403775	0.211182	0.051*
H3SB	0.855772	0.512526	0.246151	0.051*
H3SC	0.771455	0.440797	0.232442	0.051*
C46	0.82285 (16)	0.47098 (17)	0.91304 (16)	0.0257 (5)
H46	0.810036	0.516579	0.959025	0.031*
C7	0.65934 (17)	0.14114 (16)	0.06702 (17)	0.0276 (5)
C25	0.94140 (18)	0.90332 (17)	0.63866 (17)	0.0297 (5)
C2S	0.74357 (17)	0.49256 (19)	0.65146 (19)	0.0345 (5)
H2SA	0.758102	0.453918	0.686116	0.052*
H2SB	0.770997	0.558825	0.697853	0.052*
H2SC	0.772489	0.475863	0.609228	0.052*
C9	0.75557 (19)	0.15218 (18)	0.06503 (19)	0.0345 (5)
H9A	0.770619	0.212455	0.065464	0.052*
H9B	0.749074	0.101244	0.006550	0.052*
H9C	0.808380	0.149864	0.121801	0.052*
C51	0.67716 (17)	0.3578 (2)	0.8735 (2)	0.0342 (5)
C10	0.5765 (2)	0.13571 (18)	−0.02682 (17)	0.0354 (6)
H10A	0.589578	0.192923	−0.032478	0.053*
H10B	0.514660	0.129386	−0.026368	0.053*
H10C	0.572382	0.081331	−0.081666	0.053*
C40	0.71218 (17)	0.78746 (16)	0.85640 (18)	0.0290 (5)
C30	0.9616 (2)	1.0359 (2)	0.5964 (2)	0.0403 (6)
H30A	0.933732	0.991671	0.528293	0.060*
H30B	1.008986	1.089115	0.612040	0.060*
H30C	0.909365	1.058463	0.608762	0.060*
C29	1.01297 (19)	0.98664 (19)	0.6593 (2)	0.0362 (6)
C68	0.6390 (2)	0.04907 (17)	0.07248 (19)	0.0342 (5)
H68A	0.628564	−0.004140	0.013540	0.051*
H68B	0.580542	0.044412	0.079076	0.051*
H68C	0.694942	0.048399	0.128295	0.051*
C41	0.62635 (19)	0.7421 (2)	0.7523 (2)	0.0397 (6)
H41A	0.643944	0.758669	0.711416	0.059*
H41B	0.568706	0.764816	0.751263	0.059*
H41C	0.611823	0.673830	0.728032	0.059*
C43	0.6787 (2)	0.7678 (2)	0.9198 (2)	0.0388 (6)
H43A	0.660718	0.700033	0.897206	0.058*
H43B	0.622015	0.794014	0.916023	0.058*
H43C	0.731873	0.796859	0.986679	0.058*
C53	0.7178 (2)	0.3622 (2)	0.9742 (2)	0.0397 (6)
H53A	0.752236	0.312161	0.977557	0.059*
H53B	0.663941	0.354190	0.986764	0.059*
H53C	0.763232	0.423080	1.022678	0.059*
C32	1.0940 (2)	0.9514 (2)	0.6389 (3)	0.0464 (7)
H32A	1.129548	0.922945	0.681302	0.070*
H32B	1.139139	1.004033	0.650705	0.070*
H32C	1.065141	0.904553	0.571543	0.070*
C42	0.7369 (2)	0.89375 (19)	0.8913 (2)	0.0432 (7)
H42A	0.752693	0.907272	0.847843	0.065*
H42B	0.793224	0.923232	0.956564	0.065*
H42C	0.680753	0.918640	0.891907	0.065*
C4S	0.8787 (2)	0.5795 (2)	0.4305 (2)	0.0428 (6)
H4SA	0.894311	0.627910	0.413985	0.064*
H4SB	0.914779	0.602250	0.500563	0.064*
H4SC	0.808490	0.564861	0.407590	0.064*
C54	0.6107 (2)	0.2617 (2)	0.7988 (3)	0.0519 (8)
H54A	0.585984	0.257763	0.734228	0.078*
H54B	0.555673	0.251696	0.809259	0.078*
H54C	0.647338	0.213572	0.804646	0.078*
C52	0.6163 (2)	0.4311 (2)	0.8654 (2)	0.0461 (7)
H52A	0.657681	0.493792	0.913823	0.069*
H52B	0.562261	0.418504	0.876265	0.069*
H52C	0.590100	0.427866	0.800941	0.069*
C1S	0.5862 (2)	0.3501 (2)	0.5120 (2)	0.0499 (8)
H1SA	0.515134	0.326716	0.472593	0.075*
H1SB	0.612097	0.320201	0.555032	0.075*
H1SC	0.615250	0.335225	0.469889	0.075*
C31	1.0573 (2)	1.0600 (2)	0.7658 (2)	0.0507 (8)
H31A	1.004830	1.080882	0.778579	0.076*
H31B	1.101359	1.113842	0.778008	0.076*
H31C	1.093937	1.031857	0.808073	0.076*
N4A	0.1247 (3)	−0.0687 (3)	0.1441 (3)	0.0531 (5)	0.75
C74	0.2042 (3)	−0.0289 (3)	0.2383 (3)	0.0517 (10)	0.75
H74	0.220290	0.037566	0.266922	0.062*	0.75
C67	0.0646 (3)	−0.0245 (3)	0.1088 (4)	0.0531 (5)	0.75
H67A	−0.002131	−0.059203	0.081315	0.080*	0.75
H67B	0.072796	−0.018108	0.058190	0.080*	0.75
H67C	0.076839	0.037744	0.159635	0.080*	0.75
C73	0.1319 (3)	−0.1609 (3)	0.0887 (4)	0.0531 (5)	0.75
H73A	0.188312	−0.177000	0.130439	0.080*	0.75
H73B	0.139800	−0.160834	0.035595	0.080*	0.75
H73C	0.072278	−0.207166	0.062633	0.080*	0.75
O9	0.2516 (3)	−0.0566 (3)	0.2859 (3)	0.0860 (11)	0.75
C20	0.5884 (8)	0.6411 (8)	0.0634 (8)	0.0393 (7)	0.57 (3)
H20A	0.601131	0.658366	0.020259	0.059*	0.57 (3)
H20B	0.537203	0.669834	0.072832	0.059*	0.57 (3)
H20C	0.566870	0.572796	0.034765	0.059*	0.57 (3)
C19	0.7639 (6)	0.6298 (8)	0.1474 (7)	0.0393 (7)	0.57 (3)
H19A	0.742890	0.561749	0.121115	0.059*	0.57 (3)
H19B	0.824132	0.653657	0.209590	0.059*	0.57 (3)
H19C	0.775712	0.644821	0.102628	0.059*	0.57 (3)
C21	0.7179 (9)	0.7812 (6)	0.2013 (5)	0.0393 (7)	0.57 (3)
H21A	0.726326	0.794649	0.154038	0.059*	0.57 (3)
H21B	0.780386	0.803981	0.261252	0.059*	0.57 (3)
H21C	0.669564	0.812677	0.214102	0.059*	0.57 (3)
C62A	0.5922 (5)	0.0540 (5)	0.3928 (5)	0.0405 (10)	0.665 (7)
C65	0.5320 (5)	0.0395 (4)	0.2944 (4)	0.0505 (15)	0.665 (7)
H65A	0.513833	0.095334	0.286639	0.076*	0.665 (7)
H65B	0.473051	−0.010750	0.259778	0.076*	0.665 (7)
H65C	0.575761	0.019050	0.268106	0.076*	0.665 (7)
C64	0.6129 (4)	−0.0275 (3)	0.4085 (4)	0.0558 (17)	0.665 (7)
H64A	0.655014	−0.046179	0.379846	0.084*	0.665 (7)
H64B	0.553700	−0.077615	0.373266	0.084*	0.665 (7)
H64C	0.647828	−0.016007	0.476091	0.084*	0.665 (7)
C63	0.5156 (4)	0.0898 (4)	0.4409 (4)	0.0542 (14)	0.665 (7)
H63A	0.548488	0.104896	0.509533	0.081*	0.665 (7)
H63B	0.458469	0.037440	0.405731	0.081*	0.665 (7)
H63C	0.494672	0.144614	0.432627	0.081*	0.665 (7)
C79	0.6230 (8)	−0.0285 (6)	0.3245 (8)	0.057 (3)	0.335 (7)
H79A	0.638548	−0.006087	0.285792	0.086*	0.335 (7)
H79B	0.568629	−0.084157	0.281745	0.086*	0.335 (7)
H79C	0.680329	−0.044569	0.365211	0.086*	0.335 (7)
C62B	0.5845 (9)	0.0630 (8)	0.4026 (9)	0.0405 (10)	0.335 (7)
C78	0.5680 (8)	0.0121 (8)	0.4453 (7)	0.058 (3)	0.335 (7)
H78A	0.625065	−0.006488	0.483032	0.088*	0.335 (7)
H78B	0.513540	−0.043181	0.399119	0.088*	0.335 (7)
H78C	0.549497	0.058008	0.488524	0.088*	0.335 (7)
C77	0.5085 (8)	0.0747 (9)	0.3213 (10)	0.056 (3)	0.335 (7)
H77A	0.487708	0.127048	0.355752	0.084*	0.335 (7)
H77B	0.453970	0.019154	0.279241	0.084*	0.335 (7)
H77C	0.529417	0.091242	0.282359	0.084*	0.335 (7)
C81	0.7740 (9)	0.6536 (11)	0.1629 (9)	0.0393 (7)	0.43 (3)
H81A	0.769900	0.586702	0.144966	0.059*	0.43 (3)
H81B	0.829530	0.690362	0.227635	0.059*	0.43 (3)
H81C	0.782877	0.668824	0.116727	0.059*	0.43 (3)
C82	0.5963 (10)	0.6286 (11)	0.0583 (11)	0.0393 (7)	0.43 (3)
H82A	0.535870	0.640438	0.059245	0.059*	0.43 (3)
H82B	0.591425	0.560960	0.030827	0.059*	0.43 (3)
H82C	0.606557	0.654060	0.018943	0.059*	0.43 (3)
C80	0.6904 (12)	0.7847 (7)	0.1929 (7)	0.0393 (7)	0.43 (3)
H80A	0.705981	0.802302	0.151443	0.059*	0.43 (3)
H80B	0.742009	0.820206	0.260079	0.059*	0.43 (3)
H80C	0.627989	0.798673	0.186556	0.059*	0.43 (3)
C8	0.2223 (5)	−0.1239 (5)	0.1661 (5)	0.0517 (10)	0.25
H8	0.278540	−0.096830	0.228218	0.062*	0.25
O7	0.2191 (7)	−0.2003 (5)	0.1079 (7)	0.0860 (11)	0.25
N4	0.1521 (5)	−0.0744 (4)	0.1495 (5)	0.0531 (5)	0.25
C1A	0.1623 (8)	0.0159 (6)	0.2232 (7)	0.0531 (5)	0.25
H1AA	0.199661	0.017352	0.286768	0.080*	0.25
H1AB	0.097550	0.025748	0.212423	0.080*	0.25
H1AC	0.196758	0.065564	0.220051	0.080*	0.25
C1B	0.0637 (6)	−0.1112 (7)	0.0562 (6)	0.0531 (5)	0.25
H1BA	0.081161	−0.122291	0.005789	0.080*	0.25
H1BB	0.022732	−0.065810	0.056323	0.080*	0.25
H1BC	0.027683	−0.170240	0.043595	0.080*	0.25

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
S2	0.0186 (3)	0.0400 (3)	0.0256 (3)	−0.0004 (2)	0.0080 (2)	0.0164 (2)
S1	0.0206 (3)	0.0378 (3)	0.0275 (3)	0.0049 (2)	0.0103 (2)	0.0136 (2)
O2	0.0209 (7)	0.0298 (8)	0.0231 (8)	0.0015 (6)	0.0098 (6)	0.0117 (6)
O3	0.0239 (8)	0.0261 (8)	0.0241 (8)	−0.0021 (6)	0.0065 (6)	0.0115 (7)
O5	0.0219 (8)	0.0335 (9)	0.0234 (8)	0.0011 (6)	0.0102 (6)	0.0122 (7)
O4	0.0198 (7)	0.0352 (9)	0.0333 (9)	0.0064 (6)	0.0118 (7)	0.0208 (7)
O6	0.0213 (7)	0.0343 (9)	0.0217 (8)	0.0004 (6)	0.0062 (6)	0.0139 (7)
O2S	0.0178 (7)	0.0373 (9)	0.0300 (8)	0.0013 (6)	0.0075 (6)	0.0157 (7)
O1	0.0327 (9)	0.0295 (8)	0.0190 (7)	0.0072 (7)	0.0102 (7)	0.0084 (6)
O1S	0.0267 (9)	0.0595 (12)	0.0322 (9)	−0.0005 (8)	0.0170 (8)	0.0070 (9)
C50	0.0171 (10)	0.0325 (11)	0.0201 (10)	0.0037 (8)	0.0051 (8)	0.0153 (9)
C13	0.0156 (9)	0.0274 (11)	0.0203 (10)	0.0020 (8)	0.0053 (8)	0.0093 (9)
C14	0.0167 (10)	0.0310 (11)	0.0238 (10)	0.0007 (8)	0.0056 (8)	0.0135 (9)
C28	0.0248 (11)	0.0236 (10)	0.0215 (10)	0.0008 (8)	0.0101 (9)	0.0087 (9)
C60	0.0242 (10)	0.0240 (10)	0.0219 (10)	0.0064 (8)	0.0088 (9)	0.0111 (9)
C34	0.0192 (10)	0.0227 (10)	0.0198 (10)	−0.0010 (8)	0.0057 (8)	0.0081 (8)
C38	0.0212 (10)	0.0247 (10)	0.0185 (10)	−0.0008 (8)	0.0051 (8)	0.0092 (8)
C27	0.0242 (11)	0.0291 (11)	0.0233 (10)	0.0043 (9)	0.0107 (9)	0.0132 (9)
C35	0.0220 (10)	0.0238 (10)	0.0217 (10)	0.0011 (8)	0.0059 (8)	0.0096 (9)
C49	0.0199 (10)	0.0307 (11)	0.0214 (10)	0.0050 (8)	0.0059 (8)	0.0154 (9)
C45	0.0187 (10)	0.0298 (11)	0.0202 (10)	0.0040 (8)	0.0048 (8)	0.0146 (9)
C11	0.0177 (9)	0.0249 (10)	0.0208 (10)	0.0001 (8)	0.0062 (8)	0.0083 (8)
C23	0.0252 (11)	0.0242 (10)	0.0197 (10)	0.0030 (8)	0.0088 (9)	0.0079 (8)
C17	0.0151 (9)	0.0270 (11)	0.0213 (10)	0.0030 (8)	0.0068 (8)	0.0117 (9)
C4	0.0225 (10)	0.0225 (10)	0.0220 (10)	−0.0011 (8)	0.0080 (9)	0.0080 (9)
C16	0.0173 (10)	0.0264 (11)	0.0214 (10)	0.0039 (8)	0.0051 (8)	0.0105 (9)
C12	0.0129 (9)	0.0253 (10)	0.0226 (10)	0.0029 (8)	0.0048 (8)	0.0108 (9)
C66	0.0227 (10)	0.0290 (11)	0.0219 (10)	0.0014 (9)	0.0053 (9)	0.0125 (9)
C36	0.0222 (10)	0.0236 (10)	0.0215 (10)	0.0014 (8)	0.0082 (9)	0.0069 (9)
C48	0.0193 (10)	0.0310 (11)	0.0245 (11)	0.0013 (9)	0.0041 (9)	0.0158 (9)
C39	0.0161 (9)	0.0255 (10)	0.0205 (10)	−0.0006 (8)	0.0046 (8)	0.0084 (8)
C6	0.0181 (10)	0.0233 (10)	0.0225 (10)	−0.0002 (8)	0.0073 (8)	0.0102 (9)
C47	0.0181 (10)	0.0377 (12)	0.0266 (11)	0.0042 (9)	0.0072 (9)	0.0195 (10)
C55	0.0259 (11)	0.0293 (11)	0.0235 (11)	0.0057 (9)	0.0085 (9)	0.0146 (9)
C61	0.0209 (10)	0.0249 (10)	0.0217 (10)	0.0051 (8)	0.0077 (8)	0.0095 (9)
C37	0.0237 (10)	0.0261 (11)	0.0212 (10)	−0.0008 (8)	0.0097 (9)	0.0080 (9)
C5	0.0191 (10)	0.0256 (10)	0.0195 (10)	−0.0017 (8)	0.0048 (8)	0.0096 (9)
C59	0.0282 (11)	0.0246 (11)	0.0214 (10)	0.0031 (9)	0.0064 (9)	0.0105 (9)
C3	0.0223 (10)	0.0250 (10)	0.0261 (11)	0.0028 (8)	0.0090 (9)	0.0122 (9)
C1	0.0238 (10)	0.0226 (10)	0.0201 (10)	−0.0004 (8)	0.0090 (8)	0.0079 (8)
C15	0.0205 (10)	0.0254 (11)	0.0242 (11)	0.0006 (8)	0.0054 (8)	0.0116 (9)
C2	0.0218 (10)	0.0259 (10)	0.0202 (10)	−0.0008 (8)	0.0058 (8)	0.0113 (9)
C33	0.0210 (10)	0.0308 (11)	0.0254 (11)	0.0042 (9)	0.0093 (9)	0.0157 (9)
C26	0.0228 (11)	0.0332 (12)	0.0263 (11)	0.0009 (9)	0.0080 (9)	0.0149 (10)
C56	0.0249 (11)	0.0265 (11)	0.0229 (11)	0.0068 (9)	0.0084 (9)	0.0118 (9)
C22	0.0248 (11)	0.0247 (11)	0.0236 (11)	0.0056 (9)	0.0092 (9)	0.0103 (9)
C44	0.0226 (10)	0.0293 (11)	0.0195 (10)	0.0027 (9)	0.0061 (8)	0.0117 (9)
C57	0.0330 (12)	0.0261 (11)	0.0268 (11)	0.0048 (9)	0.0120 (10)	0.0149 (9)
C58	0.0306 (12)	0.0238 (11)	0.0255 (11)	0.0004 (9)	0.0072 (10)	0.0104 (9)
C24	0.0312 (12)	0.0265 (11)	0.0253 (11)	0.0043 (9)	0.0111 (10)	0.0138 (9)
C18	0.0273 (12)	0.0371 (13)	0.0252 (11)	−0.0033 (10)	0.0089 (10)	0.0151 (10)
C3S	0.0180 (10)	0.0540 (16)	0.0259 (12)	0.0049 (10)	0.0080 (9)	0.0182 (11)
C46	0.0211 (10)	0.0335 (12)	0.0244 (11)	0.0084 (9)	0.0094 (9)	0.0163 (9)
C7	0.0269 (11)	0.0235 (11)	0.0243 (11)	0.0005 (9)	0.0098 (9)	0.0066 (9)
C25	0.0312 (12)	0.0284 (11)	0.0272 (11)	−0.0001 (9)	0.0120 (10)	0.0133 (10)
C2S	0.0199 (11)	0.0406 (14)	0.0345 (13)	0.0026 (10)	0.0078 (10)	0.0157 (11)
C9	0.0343 (13)	0.0311 (12)	0.0339 (13)	0.0034 (10)	0.0184 (11)	0.0088 (10)
C51	0.0211 (11)	0.0457 (14)	0.0402 (14)	0.0062 (10)	0.0145 (10)	0.0240 (12)
C10	0.0389 (14)	0.0317 (12)	0.0202 (11)	0.0031 (10)	0.0085 (10)	0.0047 (10)
C40	0.0281 (11)	0.0269 (11)	0.0326 (12)	0.0056 (9)	0.0162 (10)	0.0122 (10)
C30	0.0406 (14)	0.0354 (13)	0.0515 (16)	0.0050 (11)	0.0214 (13)	0.0272 (13)
C29	0.0327 (13)	0.0356 (13)	0.0390 (14)	−0.0017 (11)	0.0124 (11)	0.0220 (12)
C68	0.0380 (13)	0.0238 (11)	0.0316 (12)	−0.0003 (10)	0.0145 (11)	0.0070 (10)
C41	0.0275 (12)	0.0486 (16)	0.0377 (14)	0.0149 (11)	0.0123 (11)	0.0184 (12)
C43	0.0345 (13)	0.0455 (15)	0.0468 (15)	0.0115 (11)	0.0255 (12)	0.0234 (13)
C53	0.0332 (13)	0.0544 (16)	0.0477 (16)	0.0113 (12)	0.0244 (12)	0.0325 (14)
C32	0.0350 (14)	0.0526 (17)	0.066 (2)	0.0061 (12)	0.0230 (14)	0.0419 (16)
C42	0.0476 (16)	0.0302 (13)	0.0624 (19)	0.0127 (12)	0.0377 (15)	0.0177 (13)
C4S	0.0288 (13)	0.0566 (17)	0.0359 (14)	0.0114 (12)	0.0157 (11)	0.0140 (13)
C54	0.0305 (14)	0.0582 (19)	0.0572 (19)	−0.0074 (13)	0.0217 (14)	0.0172 (16)
C52	0.0263 (13)	0.071 (2)	0.0596 (18)	0.0201 (13)	0.0233 (13)	0.0428 (17)
C1S	0.0450 (16)	0.0406 (15)	0.0463 (17)	−0.0065 (13)	0.0238 (14)	0.0019 (13)
C31	0.0496 (17)	0.0411 (16)	0.0439 (16)	−0.0154 (13)	0.0118 (14)	0.0173 (13)
N4A	0.0433 (12)	0.0444 (11)	0.0613 (13)	0.0034 (9)	0.0228 (11)	0.0175 (10)
C74	0.061 (2)	0.0336 (17)	0.0278 (17)	−0.0212 (16)	−0.0050 (16)	0.0173 (14)
C67	0.0433 (12)	0.0444 (11)	0.0613 (13)	0.0034 (9)	0.0228 (11)	0.0175 (10)
C73	0.0433 (12)	0.0444 (11)	0.0613 (13)	0.0034 (9)	0.0228 (11)	0.0175 (10)
O9	0.074 (3)	0.083 (3)	0.071 (2)	0.001 (2)	0.023 (2)	0.022 (2)
C20	0.0346 (13)	0.0464 (17)	0.0363 (11)	0.0002 (13)	0.0149 (11)	0.0212 (11)
C19	0.0346 (13)	0.0464 (17)	0.0363 (11)	0.0002 (13)	0.0149 (11)	0.0212 (11)
C21	0.0346 (13)	0.0464 (17)	0.0363 (11)	0.0002 (13)	0.0149 (11)	0.0212 (11)
C62A	0.0409 (17)	0.0306 (17)	0.0316 (18)	−0.0101 (13)	0.0031 (13)	0.0151 (15)
C65	0.050 (3)	0.041 (3)	0.033 (3)	−0.016 (2)	−0.002 (2)	0.018 (2)
C64	0.059 (3)	0.024 (2)	0.049 (3)	−0.008 (2)	0.001 (2)	0.016 (2)
C63	0.039 (2)	0.050 (3)	0.052 (3)	−0.015 (2)	0.018 (2)	0.009 (2)
C79	0.051 (6)	0.030 (4)	0.063 (7)	−0.004 (4)	0.023 (5)	0.003 (4)
C62B	0.0409 (17)	0.0306 (17)	0.0316 (18)	−0.0101 (13)	0.0031 (13)	0.0151 (15)
C78	0.059 (6)	0.052 (6)	0.047 (5)	−0.023 (5)	0.021 (5)	0.013 (5)
C77	0.031 (5)	0.036 (6)	0.077 (9)	−0.004 (4)	0.007 (5)	0.028 (6)
C81	0.0346 (13)	0.0464 (17)	0.0363 (11)	0.0002 (13)	0.0149 (11)	0.0212 (11)
C82	0.0346 (13)	0.0464 (17)	0.0363 (11)	0.0002 (13)	0.0149 (11)	0.0212 (11)
C80	0.0346 (13)	0.0464 (17)	0.0363 (11)	0.0002 (13)	0.0149 (11)	0.0212 (11)
C8	0.061 (2)	0.0336 (17)	0.0278 (17)	−0.0212 (16)	−0.0050 (16)	0.0173 (14)
O7	0.074 (3)	0.083 (3)	0.071 (2)	0.001 (2)	0.023 (2)	0.022 (2)
N4	0.0433 (12)	0.0444 (11)	0.0613 (13)	0.0034 (9)	0.0228 (11)	0.0175 (10)
C1A	0.0433 (12)	0.0444 (11)	0.0613 (13)	0.0034 (9)	0.0228 (11)	0.0175 (10)
C1B	0.0433 (12)	0.0444 (11)	0.0613 (13)	0.0034 (9)	0.0228 (11)	0.0175 (10)

Geometric parameters (Å, º)

S2—O2S	1.5126 (16)	C9—H9C	0.9800
S2—C3S	1.786 (2)	C51—C53	1.535 (4)
S2—C4S	1.781 (3)	C51—C54	1.517 (4)
S1—O1S	1.5210 (19)	C51—C52	1.538 (4)
S1—C2S	1.775 (2)	C10—H10A	0.9800
S1—C1S	1.768 (3)	C10—H10B	0.9800
O2—H2	0.8400	C10—H10C	0.9800
O2—C17	1.391 (3)	C40—C41	1.541 (4)
O3—H3	0.8400	C40—C43	1.531 (3)
O3—C28	1.365 (3)	C40—C42	1.534 (3)
O5—H5	0.8400	C30—H30A	0.9800
O5—C50	1.388 (3)	C30—H30B	0.9800
O4—H4	0.8400	C30—H30C	0.9800
O4—C39	1.372 (3)	C30—C29	1.537 (4)
O6—H6	0.8400	C29—C32	1.531 (4)
O6—C61	1.383 (3)	C29—C31	1.548 (4)
O1—H1	0.8400	C68—H68A	0.9800
O1—C1	1.375 (3)	C68—H68B	0.9800
C50—C49	1.392 (3)	C68—H68C	0.9800
C50—C45	1.399 (3)	C41—H41A	0.9800
C13—H13	0.9500	C41—H41B	0.9800
C13—C14	1.398 (3)	C41—H41C	0.9800
C13—C12	1.395 (3)	C43—H43A	0.9800
C14—C15	1.388 (3)	C43—H43B	0.9800
C14—C18	1.542 (3)	C43—H43C	0.9800
C28—C27	1.409 (3)	C53—H53A	0.9800
C28—C23	1.398 (3)	C53—H53B	0.9800
C60—C66	1.516 (3)	C53—H53C	0.9800
C60—C61	1.403 (3)	C32—H32A	0.9800
C60—C59	1.394 (3)	C32—H32B	0.9800
C34—C35	1.390 (3)	C32—H32C	0.9800
C34—C39	1.402 (3)	C42—H42A	0.9800
C34—C33	1.519 (3)	C42—H42B	0.9800
C38—C39	1.390 (3)	C42—H42C	0.9800
C38—C37	1.396 (3)	C4S—H4SA	0.9800
C38—C44	1.517 (3)	C4S—H4SB	0.9800
C27—C33	1.506 (3)	C4S—H4SC	0.9800
C27—C26	1.383 (3)	C54—H54A	0.9800
C35—H35	0.9500	C54—H54B	0.9800
C35—C36	1.400 (3)	C54—H54C	0.9800
C49—C48	1.397 (3)	C52—H52A	0.9800
C49—C55	1.519 (3)	C52—H52B	0.9800
C45—C44	1.517 (3)	C52—H52C	0.9800
C45—C46	1.386 (3)	C1S—H1SA	0.9800
C11—H11A	0.9900	C1S—H1SB	0.9800
C11—H11B	0.9900	C1S—H1SC	0.9800
C11—C12	1.524 (3)	C31—H31A	0.9800
C11—C6	1.518 (3)	C31—H31B	0.9800
C23—C22	1.517 (3)	C31—H31C	0.9800
C23—C24	1.401 (3)	N4A—C74	1.404 (5)
C17—C16	1.396 (3)	N4A—C67	1.270 (6)
C17—C12	1.400 (3)	N4A—C73	1.450 (6)
C4—C5	1.391 (3)	C74—H74	0.9500
C4—C3	1.397 (3)	C74—O9	1.085 (6)
C4—C7	1.536 (3)	C67—H67A	0.9800
C16—C15	1.393 (3)	C67—H67B	0.9800
C16—C22	1.518 (3)	C67—H67C	0.9800
C66—H66A	0.9900	C73—H73A	0.9800
C66—H66B	0.9900	C73—H73B	0.9800
C66—C2	1.514 (3)	C73—H73C	0.9800
C36—C37	1.395 (3)	C20—H20A	0.9800
C36—C40	1.537 (3)	C20—H20B	0.9800
C48—H48	0.9500	C20—H20C	0.9800
C48—C47	1.387 (4)	C19—H19A	0.9800
C6—C5	1.399 (3)	C19—H19B	0.9800
C6—C1	1.401 (3)	C19—H19C	0.9800
C47—C46	1.399 (3)	C21—H21A	0.9800
C47—C51	1.536 (3)	C21—H21B	0.9800
C55—H55A	0.9900	C21—H21C	0.9800
C55—H55B	0.9900	C62A—C79	1.641 (10)
C55—C56	1.523 (3)	C62A—C78	1.475 (9)
C61—C56	1.390 (3)	C62A—C77	1.503 (10)
C37—H37	0.9500	C65—H65A	0.9800
C5—H5A	0.9500	C65—H65B	0.9800
C59—H59	0.9500	C65—H65C	0.9800
C59—C58	1.401 (3)	C65—C62B	1.548 (12)
C3—H3A	0.9500	C64—H64A	0.9800
C3—C2	1.390 (3)	C64—H64B	0.9800
C1—C2	1.394 (3)	C64—H64C	0.9800
C15—H15	0.9500	C64—C62B	1.547 (12)
C33—H33A	0.9900	C63—H63A	0.9800
C33—H33B	0.9900	C63—H63B	0.9800
C26—H26	0.9500	C63—H63C	0.9800
C26—C25	1.400 (3)	C63—C62B	1.495 (12)
C56—C57	1.391 (3)	C79—H79A	0.9800
C22—H22A	0.9900	C79—H79B	0.9800
C22—H22B	0.9900	C79—H79C	0.9800
C44—H44A	0.9900	C78—H78A	0.9800
C44—H44B	0.9900	C78—H78B	0.9800
C57—H57	0.9500	C78—H78C	0.9800
C57—C58	1.397 (3)	C77—H77A	0.9800
C58—C62A	1.536 (7)	C77—H77B	0.9800
C58—C62B	1.545 (12)	C77—H77C	0.9800
C24—H24	0.9500	C81—H81A	0.9800
C24—C25	1.388 (3)	C81—H81B	0.9800
C18—C20	1.548 (11)	C81—H81C	0.9800
C18—C19	1.554 (10)	C82—H82A	0.9800
C18—C21	1.519 (8)	C82—H82B	0.9800
C18—C81	1.480 (12)	C82—H82C	0.9800
C18—C82	1.538 (15)	C80—H80A	0.9800
C18—C80	1.583 (12)	C80—H80B	0.9800
C3S—H3SA	0.9800	C80—H80C	0.9800
C3S—H3SB	0.9800	C8—H8	0.9500
C3S—H3SC	0.9800	C8—O7	1.2245
C46—H46	0.9500	C8—N4	1.3636
C7—C9	1.537 (3)	N4—C1A	1.4519
C7—C10	1.532 (3)	N4—C1B	1.4552
C7—C68	1.541 (3)	C1A—H1AA	0.9800
C25—C29	1.537 (3)	C1A—H1AB	0.9800
C2S—H2SA	0.9800	C1A—H1AC	0.9800
C2S—H2SB	0.9800	C1B—H1BA	0.9800
C2S—H2SC	0.9800	C1B—H1BB	0.9800
C9—H9A	0.9800	C1B—H1BC	0.9800
C9—H9B	0.9800
O2S—S2—C3S	105.91 (10)	H10B—C10—H10C	109.5
O2S—S2—C4S	106.24 (12)	C36—C40—C41	109.01 (19)
C4S—S2—C3S	98.80 (13)	C43—C40—C36	112.4 (2)
O1S—S1—C2S	104.94 (12)	C43—C40—C41	108.0 (2)
O1S—S1—C1S	105.10 (14)	C43—C40—C42	108.4 (2)
C1S—S1—C2S	99.39 (15)	C42—C40—C36	110.3 (2)
C17—O2—H2	109.5	C42—C40—C41	108.7 (2)
C28—O3—H3	109.5	H30A—C30—H30B	109.5
C50—O5—H5	109.5	H30A—C30—H30C	109.5
C39—O4—H4	109.5	H30B—C30—H30C	109.5
C61—O6—H6	109.5	C29—C30—H30A	109.5
C1—O1—H1	109.5	C29—C30—H30B	109.5
O5—C50—C49	120.8 (2)	C29—C30—H30C	109.5
O5—C50—C45	118.3 (2)	C25—C29—C30	111.6 (2)
C49—C50—C45	120.9 (2)	C25—C29—C31	109.8 (2)
C14—C13—H13	118.9	C30—C29—C31	107.3 (2)
C12—C13—H13	118.9	C32—C29—C25	109.1 (2)
C12—C13—C14	122.3 (2)	C32—C29—C30	108.9 (2)
C13—C14—C18	121.2 (2)	C32—C29—C31	110.1 (3)
C15—C14—C13	117.4 (2)	C7—C68—H68A	109.5
C15—C14—C18	121.3 (2)	C7—C68—H68B	109.5
O3—C28—C27	116.4 (2)	C7—C68—H68C	109.5
O3—C28—C23	123.4 (2)	H68A—C68—H68B	109.5
C23—C28—C27	120.2 (2)	H68A—C68—H68C	109.5
C61—C60—C66	120.0 (2)	H68B—C68—H68C	109.5
C59—C60—C66	121.8 (2)	C40—C41—H41A	109.5
C59—C60—C61	118.1 (2)	C40—C41—H41B	109.5
C35—C34—C39	118.4 (2)	C40—C41—H41C	109.5
C35—C34—C33	124.9 (2)	H41A—C41—H41B	109.5
C39—C34—C33	116.6 (2)	H41A—C41—H41C	109.5
C39—C38—C37	118.8 (2)	H41B—C41—H41C	109.5
C39—C38—C44	120.8 (2)	C40—C43—H43A	109.5
C37—C38—C44	120.3 (2)	C40—C43—H43B	109.5
C28—C27—C33	120.4 (2)	C40—C43—H43C	109.5
C26—C27—C28	118.6 (2)	H43A—C43—H43B	109.5
C26—C27—C33	120.9 (2)	H43A—C43—H43C	109.5
C34—C35—H35	118.8	H43B—C43—H43C	109.5
C34—C35—C36	122.4 (2)	C51—C53—H53A	109.5
C36—C35—H35	118.8	C51—C53—H53B	109.5
C50—C49—C48	118.7 (2)	C51—C53—H53C	109.5
C50—C49—C55	122.8 (2)	H53A—C53—H53B	109.5
C48—C49—C55	118.4 (2)	H53A—C53—H53C	109.5
C50—C45—C44	122.3 (2)	H53B—C53—H53C	109.5
C46—C45—C50	118.2 (2)	C29—C32—H32A	109.5
C46—C45—C44	119.5 (2)	C29—C32—H32B	109.5
H11A—C11—H11B	107.3	C29—C32—H32C	109.5
C12—C11—H11A	108.2	H32A—C32—H32B	109.5
C12—C11—H11B	108.2	H32A—C32—H32C	109.5
C6—C11—H11A	108.2	H32B—C32—H32C	109.5
C6—C11—H11B	108.2	C40—C42—H42A	109.5
C6—C11—C12	116.43 (17)	C40—C42—H42B	109.5
C28—C23—C22	120.9 (2)	C40—C42—H42C	109.5
C28—C23—C24	118.7 (2)	H42A—C42—H42B	109.5
C24—C23—C22	120.4 (2)	H42A—C42—H42C	109.5
O2—C17—C16	118.68 (19)	H42B—C42—H42C	109.5
O2—C17—C12	120.03 (19)	S2—C4S—H4SA	109.5
C16—C17—C12	121.2 (2)	S2—C4S—H4SB	109.5
C5—C4—C3	117.1 (2)	S2—C4S—H4SC	109.5
C5—C4—C7	123.4 (2)	H4SA—C4S—H4SB	109.5
C3—C4—C7	119.4 (2)	H4SA—C4S—H4SC	109.5
C17—C16—C22	122.0 (2)	H4SB—C4S—H4SC	109.5
C15—C16—C17	118.3 (2)	C51—C54—H54A	109.5
C15—C16—C22	119.7 (2)	C51—C54—H54B	109.5
C13—C12—C11	121.19 (19)	C51—C54—H54C	109.5
C13—C12—C17	118.2 (2)	H54A—C54—H54B	109.5
C17—C12—C11	120.46 (19)	H54A—C54—H54C	109.5
C60—C66—H66A	108.2	H54B—C54—H54C	109.5
C60—C66—H66B	108.2	C51—C52—H52A	109.5
H66A—C66—H66B	107.3	C51—C52—H52B	109.5
C2—C66—C60	116.42 (19)	C51—C52—H52C	109.5
C2—C66—H66A	108.2	H52A—C52—H52B	109.5
C2—C66—H66B	108.2	H52A—C52—H52C	109.5
C35—C36—C40	120.2 (2)	H52B—C52—H52C	109.5
C37—C36—C35	117.3 (2)	S1—C1S—H1SA	109.5
C37—C36—C40	122.5 (2)	S1—C1S—H1SB	109.5
C49—C48—H48	118.9	S1—C1S—H1SC	109.5
C47—C48—C49	122.2 (2)	H1SA—C1S—H1SB	109.5
C47—C48—H48	118.9	H1SA—C1S—H1SC	109.5
O4—C39—C34	116.74 (19)	H1SB—C1S—H1SC	109.5
O4—C39—C38	122.2 (2)	C29—C31—H31A	109.5
C38—C39—C34	121.0 (2)	C29—C31—H31B	109.5
C5—C6—C11	119.52 (19)	C29—C31—H31C	109.5
C5—C6—C1	118.1 (2)	H31A—C31—H31B	109.5
C1—C6—C11	122.4 (2)	H31A—C31—H31C	109.5
C48—C47—C46	117.1 (2)	H31B—C31—H31C	109.5
C48—C47—C51	123.3 (2)	C74—N4A—C73	110.0 (4)
C46—C47—C51	119.5 (2)	C67—N4A—C74	124.5 (4)
C49—C55—H55A	108.9	C67—N4A—C73	124.6 (4)
C49—C55—H55B	108.9	N4A—C74—H74	112.6
C49—C55—C56	113.50 (18)	O9—C74—N4A	134.9 (4)
H55A—C55—H55B	107.7	O9—C74—H74	112.6
C56—C55—H55A	108.9	N4A—C67—H67A	109.5
C56—C55—H55B	108.9	N4A—C67—H67B	109.5
O6—C61—C60	122.6 (2)	N4A—C67—H67C	109.5
O6—C61—C56	116.51 (19)	H67A—C67—H67B	109.5
C56—C61—C60	120.9 (2)	H67A—C67—H67C	109.5
C38—C37—H37	119.0	H67B—C67—H67C	109.5
C36—C37—C38	122.1 (2)	N4A—C73—H73A	109.5
C36—C37—H37	119.0	N4A—C73—H73B	109.5
C4—C5—C6	122.6 (2)	N4A—C73—H73C	109.5
C4—C5—H5A	118.7	H73A—C73—H73B	109.5
C6—C5—H5A	118.7	H73A—C73—H73C	109.5
C60—C59—H59	118.7	H73B—C73—H73C	109.5
C60—C59—C58	122.6 (2)	C18—C20—H20A	109.5
C58—C59—H59	118.7	C18—C20—H20B	109.5
C4—C3—H3A	118.8	C18—C20—H20C	109.5
C2—C3—C4	122.4 (2)	H20A—C20—H20B	109.5
C2—C3—H3A	118.8	H20A—C20—H20C	109.5
O1—C1—C6	122.9 (2)	H20B—C20—H20C	109.5
O1—C1—C2	116.25 (19)	C18—C19—H19A	109.5
C2—C1—C6	120.9 (2)	C18—C19—H19B	109.5
C14—C15—C16	122.6 (2)	C18—C19—H19C	109.5
C14—C15—H15	118.7	H19A—C19—H19B	109.5
C16—C15—H15	118.7	H19A—C19—H19C	109.5
C3—C2—C66	120.6 (2)	H19B—C19—H19C	109.5
C3—C2—C1	118.8 (2)	C18—C21—H21A	109.5
C1—C2—C66	120.6 (2)	C18—C21—H21B	109.5
C34—C33—H33A	108.0	C18—C21—H21C	109.5
C34—C33—H33B	108.0	H21A—C21—H21B	109.5
C27—C33—C34	117.12 (19)	H21A—C21—H21C	109.5
C27—C33—H33A	108.0	H21B—C21—H21C	109.5
C27—C33—H33B	108.0	C58—C62A—C79	106.3 (5)
H33A—C33—H33B	107.3	C78—C62A—C58	114.3 (6)
C27—C26—H26	118.5	C78—C62A—C79	104.8 (7)
C27—C26—C25	123.0 (2)	C78—C62A—C77	116.0 (8)
C25—C26—H26	118.5	C77—C62A—C58	111.0 (6)
C61—C56—C55	121.0 (2)	C77—C62A—C79	103.1 (8)
C61—C56—C57	119.2 (2)	H65A—C65—H65B	109.5
C57—C56—C55	119.8 (2)	H65A—C65—H65C	109.5
C23—C22—C16	112.24 (18)	H65B—C65—H65C	109.5
C23—C22—H22A	109.2	C62B—C65—H65A	109.5
C23—C22—H22B	109.2	C62B—C65—H65B	109.5
C16—C22—H22A	109.2	C62B—C65—H65C	109.5
C16—C22—H22B	109.2	H64A—C64—H64B	109.5
H22A—C22—H22B	107.9	H64A—C64—H64C	109.5
C38—C44—C45	112.04 (18)	H64B—C64—H64C	109.5
C38—C44—H44A	109.2	C62B—C64—H64A	109.5
C38—C44—H44B	109.2	C62B—C64—H64B	109.5
C45—C44—H44A	109.2	C62B—C64—H64C	109.5
C45—C44—H44B	109.2	H63A—C63—H63B	109.5
H44A—C44—H44B	107.9	H63A—C63—H63C	109.5
C56—C57—H57	119.0	H63B—C63—H63C	109.5
C56—C57—C58	122.0 (2)	C62B—C63—H63A	109.5
C58—C57—H57	119.0	C62B—C63—H63B	109.5
C59—C58—C62A	120.7 (3)	C62B—C63—H63C	109.5
C59—C58—C62B	124.7 (5)	C62A—C79—H79A	109.5
C57—C58—C59	117.1 (2)	C62A—C79—H79B	109.5
C57—C58—C62A	122.0 (3)	C62A—C79—H79C	109.5
C57—C58—C62B	118.0 (5)	H79A—C79—H79B	109.5
C23—C24—H24	118.7	H79A—C79—H79C	109.5
C25—C24—C23	122.7 (2)	H79B—C79—H79C	109.5
C25—C24—H24	118.7	C58—C62B—C65	110.2 (8)
C14—C18—C20	109.0 (4)	C58—C62B—C64	106.8 (7)
C14—C18—C19	108.7 (3)	C64—C62B—C65	106.1 (8)
C14—C18—C80	110.0 (4)	C63—C62B—C58	114.0 (8)
C20—C18—C19	109.8 (4)	C63—C62B—C65	109.1 (8)
C21—C18—C14	113.4 (3)	C63—C62B—C64	110.3 (8)
C21—C18—C20	108.3 (5)	C62A—C78—H78A	109.5
C21—C18—C19	107.6 (3)	C62A—C78—H78B	109.5
C81—C18—C14	111.7 (4)	C62A—C78—H78C	109.5
C81—C18—C82	110.4 (6)	H78A—C78—H78B	109.5
C81—C18—C80	109.5 (4)	H78A—C78—H78C	109.5
C82—C18—C14	110.6 (6)	H78B—C78—H78C	109.5
C82—C18—C80	104.4 (6)	C62A—C77—H77A	109.5
S2—C3S—H3SA	109.5	C62A—C77—H77B	109.5
S2—C3S—H3SB	109.5	C62A—C77—H77C	109.5
S2—C3S—H3SC	109.5	H77A—C77—H77B	109.5
H3SA—C3S—H3SB	109.5	H77A—C77—H77C	109.5
H3SA—C3S—H3SC	109.5	H77B—C77—H77C	109.5
H3SB—C3S—H3SC	109.5	C18—C81—H81A	109.5
C45—C46—C47	122.8 (2)	C18—C81—H81B	109.5
C45—C46—H46	118.6	C18—C81—H81C	109.5
C47—C46—H46	118.6	H81A—C81—H81B	109.5
C4—C7—C9	109.71 (18)	H81A—C81—H81C	109.5
C4—C7—C68	108.51 (19)	H81B—C81—H81C	109.5
C9—C7—C68	109.4 (2)	C18—C82—H82A	109.5
C10—C7—C4	112.3 (2)	C18—C82—H82B	109.5
C10—C7—C9	108.4 (2)	C18—C82—H82C	109.5
C10—C7—C68	108.5 (2)	H82A—C82—H82B	109.5
C26—C25—C29	119.5 (2)	H82A—C82—H82C	109.5
C24—C25—C26	116.7 (2)	H82B—C82—H82C	109.5
C24—C25—C29	123.7 (2)	C18—C80—H80A	109.5
S1—C2S—H2SA	109.5	C18—C80—H80B	109.5
S1—C2S—H2SB	109.5	C18—C80—H80C	109.5
S1—C2S—H2SC	109.5	H80A—C80—H80B	109.5
H2SA—C2S—H2SB	109.5	H80A—C80—H80C	109.5
H2SA—C2S—H2SC	109.5	H80B—C80—H80C	109.5
H2SB—C2S—H2SC	109.5	O7—C8—H8	117.2
C7—C9—H9A	109.5	O7—C8—N4	125.7
C7—C9—H9B	109.5	N4—C8—H8	117.2
C7—C9—H9C	109.5	C8—N4—C1A	121.7
H9A—C9—H9B	109.5	C8—N4—C1B	120.5
H9A—C9—H9C	109.5	C1A—N4—C1B	117.8
H9B—C9—H9C	109.5	N4—C1A—H1AA	109.5
C47—C51—C52	108.6 (2)	N4—C1A—H1AB	109.5
C53—C51—C47	108.9 (2)	N4—C1A—H1AC	109.5
C53—C51—C52	109.7 (2)	H1AA—C1A—H1AB	109.5
C54—C51—C47	112.5 (2)	H1AA—C1A—H1AC	109.5
C54—C51—C53	109.1 (2)	H1AB—C1A—H1AC	109.5
C54—C51—C52	108.1 (2)	N4—C1B—H1BA	109.5
C7—C10—H10A	109.5	N4—C1B—H1BB	109.5
C7—C10—H10B	109.5	N4—C1B—H1BC	109.5
C7—C10—H10C	109.5	H1BA—C1B—H1BB	109.5
H10A—C10—H10B	109.5	H1BA—C1B—H1BC	109.5
H10A—C10—H10C	109.5	H1BB—C1B—H1BC	109.5
O2—C17—C16—C15	176.77 (18)	C48—C47—C51—C52	−130.4 (3)
O2—C17—C16—C22	−3.0 (3)	C39—C34—C35—C36	−2.4 (3)
O2—C17—C12—C13	−175.80 (18)	C39—C34—C33—C27	−179.00 (19)
O2—C17—C12—C11	9.2 (3)	C39—C38—C37—C36	−0.7 (3)
O3—C28—C27—C33	1.0 (3)	C39—C38—C44—C45	−93.6 (2)
O3—C28—C27—C26	177.9 (2)	C6—C11—C12—C13	82.8 (2)
O3—C28—C23—C22	1.5 (3)	C6—C11—C12—C17	−102.4 (2)
O3—C28—C23—C24	−177.6 (2)	C6—C1—C2—C66	174.4 (2)
O5—C50—C49—C48	−177.84 (19)	C6—C1—C2—C3	−3.3 (3)
O5—C50—C49—C55	3.2 (3)	C55—C49—C48—C47	176.6 (2)
O5—C50—C45—C44	1.2 (3)	C55—C56—C57—C58	179.6 (2)
O5—C50—C45—C46	179.65 (18)	C61—C60—C66—C2	−166.0 (2)
O6—C61—C56—C55	1.1 (3)	C61—C60—C59—C58	0.2 (4)
O6—C61—C56—C57	−179.6 (2)	C61—C56—C57—C58	0.3 (4)
O1—C1—C2—C66	−4.7 (3)	C37—C38—C39—O4	178.98 (19)
O1—C1—C2—C3	177.58 (19)	C37—C38—C39—C34	−0.2 (3)
C50—C49—C48—C47	−2.4 (3)	C37—C38—C44—C45	83.8 (3)
C50—C49—C55—C56	−99.8 (2)	C37—C36—C40—C41	−117.0 (2)
C50—C45—C44—C38	86.7 (3)	C37—C36—C40—C43	2.7 (3)
C50—C45—C46—C47	−1.5 (3)	C37—C36—C40—C42	123.8 (2)
C13—C14—C15—C16	−0.3 (3)	C5—C4—C3—C2	3.0 (3)
C13—C14—C18—C20	56.4 (5)	C5—C4—C7—C9	117.5 (2)
C13—C14—C18—C19	−63.2 (5)	C5—C4—C7—C10	−3.1 (3)
C13—C14—C18—C21	177.1 (6)	C5—C4—C7—C68	−123.0 (2)
C13—C14—C18—C81	−76.6 (7)	C5—C6—C1—O1	−176.55 (19)
C13—C14—C18—C82	46.8 (6)	C5—C6—C1—C2	4.4 (3)
C13—C14—C18—C80	161.6 (6)	C59—C60—C66—C2	16.6 (3)
C14—C13—C12—C11	173.30 (19)	C59—C60—C61—O6	179.3 (2)
C14—C13—C12—C17	−1.6 (3)	C59—C60—C61—C56	1.0 (3)
C28—C27—C33—C34	−67.1 (3)	C59—C58—C62A—C79	69.8 (6)
C28—C27—C26—C25	0.3 (4)	C59—C58—C62A—C78	−175.1 (7)
C28—C23—C22—C16	−83.1 (3)	C59—C58—C62A—C77	−41.6 (8)
C28—C23—C24—C25	−1.0 (4)	C59—C58—C62B—C65	10.7 (11)
C60—C66—C2—C3	−92.1 (3)	C59—C58—C62B—C64	125.5 (6)
C60—C66—C2—C1	90.1 (3)	C59—C58—C62B—C63	−112.4 (8)
C60—C61—C56—C55	179.5 (2)	C3—C4—C5—C6	−1.9 (3)
C60—C61—C56—C57	−1.2 (3)	C3—C4—C7—C9	−63.0 (3)
C60—C59—C58—C57	−1.1 (4)	C3—C4—C7—C10	176.3 (2)
C60—C59—C58—C62A	−176.2 (4)	C3—C4—C7—C68	56.5 (3)
C60—C59—C58—C62B	173.6 (6)	C1—C6—C5—C4	−1.8 (3)
C34—C35—C36—C37	1.5 (3)	C15—C14—C18—C20	−121.7 (5)
C34—C35—C36—C40	−175.8 (2)	C15—C14—C18—C19	118.7 (5)
C27—C28—C23—C22	−177.8 (2)	C15—C14—C18—C21	−1.0 (6)
C27—C28—C23—C24	3.0 (3)	C15—C14—C18—C81	105.3 (7)
C27—C26—C25—C24	1.7 (4)	C15—C14—C18—C82	−131.3 (6)
C27—C26—C25—C29	−178.2 (2)	C15—C14—C18—C80	−16.5 (7)
C35—C34—C39—O4	−177.53 (19)	C15—C16—C22—C23	−80.4 (2)
C35—C34—C39—C38	1.7 (3)	C33—C34—C35—C36	173.4 (2)
C35—C34—C33—C27	5.1 (3)	C33—C34—C39—O4	6.3 (3)
C35—C36—C37—C38	0.1 (3)	C33—C34—C39—C38	−174.4 (2)
C35—C36—C40—C41	60.2 (3)	C33—C27—C26—C25	177.2 (2)
C35—C36—C40—C43	179.8 (2)	C26—C27—C33—C34	116.1 (2)
C35—C36—C40—C42	−59.1 (3)	C26—C25—C29—C30	−177.6 (2)
C49—C50—C45—C44	179.40 (19)	C26—C25—C29—C32	62.0 (3)
C49—C50—C45—C46	−2.1 (3)	C26—C25—C29—C31	−58.8 (3)
C49—C48—C47—C46	−1.1 (3)	C56—C57—C58—C59	0.8 (4)
C49—C48—C47—C51	−179.3 (2)	C56—C57—C58—C62A	175.9 (4)
C49—C55—C56—C61	84.5 (3)	C56—C57—C58—C62B	−174.2 (6)
C49—C55—C56—C57	−94.8 (3)	C22—C23—C24—C25	179.9 (2)
C45—C50—C49—C48	4.0 (3)	C22—C16—C15—C14	179.5 (2)
C45—C50—C49—C55	−174.92 (19)	C44—C38—C39—O4	−3.6 (3)
C11—C6—C5—C4	179.6 (2)	C44—C38—C39—C34	177.18 (19)
C11—C6—C1—O1	2.0 (3)	C44—C38—C37—C36	−178.1 (2)
C11—C6—C1—C2	−176.97 (19)	C44—C45—C46—C47	177.0 (2)
C23—C28—C27—C33	−179.6 (2)	C57—C58—C62A—C79	−105.1 (6)
C23—C28—C27—C26	−2.7 (3)	C57—C58—C62A—C78	10.0 (9)
C23—C24—C25—C26	−1.4 (4)	C57—C58—C62A—C77	143.5 (7)
C23—C24—C25—C29	178.6 (2)	C57—C58—C62B—C65	−174.7 (5)
C17—C16—C15—C14	−0.3 (3)	C57—C58—C62B—C64	−59.9 (8)
C17—C16—C22—C23	99.3 (2)	C57—C58—C62B—C63	62.2 (9)
C4—C3—C2—C66	−178.3 (2)	C24—C23—C22—C16	96.0 (3)
C4—C3—C2—C1	−0.5 (3)	C24—C25—C29—C30	2.5 (4)
C16—C17—C12—C13	1.1 (3)	C24—C25—C29—C32	−118.0 (3)
C16—C17—C12—C11	−173.91 (19)	C24—C25—C29—C31	121.3 (3)
C12—C13—C14—C15	1.2 (3)	C18—C14—C15—C16	177.9 (2)
C12—C13—C14—C18	−176.9 (2)	C46—C45—C44—C38	−91.7 (2)
C12—C11—C6—C5	−112.0 (2)	C46—C47—C51—C53	−68.0 (3)
C12—C11—C6—C1	69.4 (3)	C46—C47—C51—C54	170.9 (2)
C12—C17—C16—C15	−0.2 (3)	C46—C47—C51—C52	51.3 (3)
C12—C17—C16—C22	−179.87 (19)	C7—C4—C5—C6	177.6 (2)
C66—C60—C61—O6	1.8 (3)	C7—C4—C3—C2	−176.5 (2)
C66—C60—C61—C56	−176.6 (2)	C51—C47—C46—C45	−178.6 (2)
C66—C60—C59—C58	177.7 (2)	C40—C36—C37—C38	177.3 (2)
C48—C49—C55—C56	81.2 (3)	C67—N4A—C74—O9	162.8 (7)
C48—C47—C46—C45	3.0 (3)	C73—N4A—C74—O9	−27.6 (9)
C48—C47—C51—C53	110.2 (3)	O7—C8—N4—C1A	180.0
C48—C47—C51—C54	−10.8 (3)	O7—C8—N4—C1B	0.0

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O2—H2···O1S^i	0.84	1.68	2.517 (2)	172
O3—H3···O2	0.84	1.92	2.738 (2)	164
O5—H5···O6	0.84	1.92	2.742 (2)	166
O4—H4···O5	0.84	1.91	2.724 (2)	163
O6—H6···O2S^ii	0.84	1.85	2.634 (2)	156
O1—H1···O2	0.84	1.90	2.721 (2)	164
C53—H53A···O7^iii	0.98	2.04	2.86 (5)	140
C54—H54C···O7^iii	0.98	2.05	2.87 (4)	140

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

(3)

Crystal data

2.662(C2H6OS)·C66H84O6·0.338(C7H8O)	Z = 2
Mr = 1217.79	F(000) = 1319
Triclinic, P1	Dx = 1.153 Mg m^−3
a = 15.6856 (2) Å	Cu Kα radiation, λ = 1.54184 Å
b = 16.1397 (2) Å	Cell parameters from 45947 reflections
c = 17.2786 (2) Å	θ = 3.9–77.5°
α = 113.002 (1)°	µ = 1.29 mm^−1
β = 116.277 (1)°	T = 100 K
γ = 91.356 (1)°	Block, colourless
V = 3506.41 (8) Å^3	0.24 × 0.17 × 0.03 mm

Data collection

SuperNova, Dual, Cu at home/near, HyPix diffractometer	14757 independent reflections
Radiation source: micro-focus sealed X-ray tube, SuperNova (Cu) X-ray Source	12578 reflections with I > 2σ(I)
Mirror monochromator	Rint = 0.038
Detector resolution: 10.0000 pixels mm^-1	θmax = 77.9°, θmin = 3.2°
ω scans	h = −18→19
Absorption correction: multi-scan	k = −20→20
Tmin = 0.934, Tmax = 1.000	l = −21→21
72404 measured reflections

Refinement

Refinement on F^2	33 restraints
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.057	H-atom parameters constrained
wR(F^2) = 0.163	w = 1/[σ^2(Fo^2) + (0.0842P)^2 + 2.105P] where P = (Fo^2 + 2Fc^2)/3
S = 1.07	(Δ/σ)max = 0.001
14757 reflections	Δρmax = 0.86 e Å^−3
886 parameters	Δρmin = −0.90 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)
S2	0.08874 (3)	0.52266 (3)	0.62497 (3)	0.03203 (12)
S1	0.38550 (3)	0.53135 (4)	0.42137 (3)	0.03488 (12)
S3	0.20254 (13)	−0.06979 (9)	0.18504 (9)	0.0774 (4)	0.662 (2)
O4	0.00134 (10)	0.54746 (10)	0.17693 (10)	0.0319 (3)
H4	0.011182	0.581213	0.232800	0.048*
O1	0.39954 (10)	0.42384 (9)	0.58985 (9)	0.0310 (3)
H1	0.460067	0.441876	0.613042	0.046*
O2	0.31236 (10)	0.56858 (9)	0.59110 (9)	0.0312 (3)
H2	0.348200	0.532096	0.601786	0.047*
O3	0.06536 (9)	0.64283 (10)	0.37052 (9)	0.0308 (3)
H3	0.065111	0.608395	0.396442	0.046*
O6	0.23784 (10)	0.33296 (9)	0.41127 (10)	0.0331 (3)
H6	0.290714	0.350280	0.463230	0.050*
O2S	−0.01659 (9)	0.49170 (10)	0.59695 (10)	0.0328 (3)
O5	−0.03192 (10)	0.37281 (10)	0.15592 (11)	0.0357 (3)
H5	−0.028797	0.423546	0.153180	0.054*
O1S	0.42333 (12)	0.51541 (14)	0.35088 (12)	0.0535 (5)
C50	0.14871 (13)	0.71433 (13)	0.43158 (13)	0.0276 (4)
C60	0.38731 (13)	0.63858 (12)	0.76653 (13)	0.0256 (3)
C39	0.07919 (13)	0.57496 (14)	0.16747 (13)	0.0294 (4)
C49	0.20830 (14)	0.73533 (12)	0.52853 (13)	0.0278 (4)
C58	0.33570 (13)	0.77389 (13)	0.84530 (13)	0.0281 (4)
C61	0.32131 (13)	0.63282 (12)	0.67656 (12)	0.0257 (3)
C56	0.25839 (13)	0.69310 (12)	0.66942 (13)	0.0261 (3)
C3	0.37685 (13)	0.44757 (14)	0.79986 (14)	0.0291 (4)
H3A	0.388051	0.494858	0.859871	0.035*
C2	0.40076 (13)	0.47177 (13)	0.74129 (13)	0.0270 (4)
C57	0.26668 (13)	0.76143 (12)	0.75312 (13)	0.0279 (4)
H57	0.223621	0.801846	0.747984	0.033*
C17	0.17995 (15)	0.25731 (13)	0.39638 (14)	0.0314 (4)
C55	0.18067 (14)	0.68059 (13)	0.57150 (13)	0.0288 (4)
H55A	0.122477	0.697661	0.576541	0.035*
H55B	0.161098	0.613977	0.525784	0.035*
C6	0.34245 (14)	0.30952 (13)	0.62266 (14)	0.0315 (4)
C1	0.38247 (13)	0.40181 (13)	0.65275 (13)	0.0281 (4)
C59	0.39385 (13)	0.70986 (13)	0.84921 (13)	0.0274 (4)
H59	0.439750	0.714931	0.910562	0.033*
C48	0.29008 (15)	0.80940 (13)	0.58378 (14)	0.0325 (4)
H48	0.330896	0.824338	0.649883	0.039*
C62	0.34471 (15)	0.85536 (13)	0.93491 (14)	0.0332 (4)
C66	0.45237 (13)	0.57093 (13)	0.77686 (13)	0.0278 (4)
H66A	0.501951	0.595169	0.845887	0.033*
H66B	0.487771	0.569442	0.741209	0.033*
C38	0.13158 (14)	0.66715 (15)	0.21929 (14)	0.0321 (4)
C25	0.19921 (16)	0.25704 (13)	0.14124 (15)	0.0340 (4)
C4	0.33694 (14)	0.35584 (14)	0.77280 (14)	0.0331 (4)
C45	0.17007 (15)	0.76611 (13)	0.39140 (14)	0.0321 (4)
C5	0.32086 (15)	0.28879 (14)	0.68406 (15)	0.0344 (4)
H5A	0.293966	0.226063	0.664414	0.041*
C12	0.21536 (16)	0.20687 (14)	0.44933 (14)	0.0352 (4)
C44	0.10572 (15)	0.74264 (14)	0.28565 (14)	0.0342 (4)
H44A	0.036498	0.722219	0.266844	0.041*
H44B	0.112271	0.799201	0.277107	0.041*
C35	0.17863 (15)	0.53594 (17)	0.09266 (16)	0.0383 (5)
H35	0.193336	0.491416	0.047740	0.046*
C27	0.08277 (15)	0.34973 (14)	0.09583 (14)	0.0327 (4)
C16	0.08232 (15)	0.23141 (13)	0.32403 (14)	0.0321 (4)
C22	0.04328 (15)	0.28626 (14)	0.26788 (14)	0.0315 (4)
H22A	0.055868	0.351322	0.314623	0.038*
H22B	−0.028623	0.262207	0.227713	0.038*
C3S	0.16015 (14)	0.54171 (17)	0.74688 (15)	0.0382 (5)
H3SA	0.145211	0.485370	0.751984	0.057*
H3SB	0.144672	0.592929	0.788588	0.057*
H3SC	0.229846	0.557315	0.767133	0.057*
C24	0.15844 (15)	0.24620 (13)	0.19571 (14)	0.0322 (4)
H24	0.183231	0.209892	0.229044	0.039*
C28	0.04481 (14)	0.33730 (13)	0.15069 (13)	0.0305 (4)
C15	0.02006 (16)	0.15772 (15)	0.30913 (16)	0.0383 (4)
H15	−0.046568	0.140670	0.260469	0.046*
C23	0.08340 (14)	0.28662 (13)	0.20247 (13)	0.0294 (4)
C46	0.25250 (17)	0.83930 (14)	0.44945 (15)	0.0385 (5)
H46	0.267027	0.874772	0.422138	0.046*
C33	0.04361 (16)	0.40788 (15)	0.04287 (14)	0.0357 (4)
H33A	−0.025799	0.405320	0.026105	0.043*
H33B	0.046164	0.381217	−0.018088	0.043*
C26	0.15967 (16)	0.30961 (14)	0.09263 (14)	0.0342 (4)
H26	0.186074	0.318596	0.055720	0.041*
C34	0.10087 (14)	0.50823 (15)	0.10201 (14)	0.0322 (4)
C13	0.14944 (18)	0.13327 (15)	0.43133 (16)	0.0432 (5)
H13	0.172905	0.099382	0.467684	0.052*
C47	0.31474 (17)	0.86261 (14)	0.54646 (15)	0.0387 (5)
C36	0.23611 (15)	0.62617 (18)	0.14622 (16)	0.0412 (5)
C7	0.31472 (16)	0.32903 (16)	0.83926 (16)	0.0399 (5)
C64	0.24913 (17)	0.84439 (16)	0.93830 (16)	0.0417 (5)
H64A	0.256043	0.895290	0.996907	0.063*
H64B	0.234937	0.785151	0.938713	0.063*
H64C	0.195370	0.845730	0.881452	0.063*
C11	0.32172 (16)	0.23273 (14)	0.52633 (15)	0.0365 (4)
H11A	0.363348	0.252915	0.504447	0.044*
H11B	0.339571	0.177272	0.534885	0.044*
C37	0.21071 (15)	0.69088 (17)	0.20870 (15)	0.0386 (5)
H37	0.248295	0.753141	0.245308	0.046*
C2S	0.25728 (15)	0.50987 (16)	0.35128 (16)	0.0384 (4)
H2SA	0.230513	0.443921	0.305683	0.058*
H2SB	0.241722	0.546902	0.315531	0.058*
H2SC	0.228395	0.526842	0.393695	0.058*
C63	0.36350 (18)	0.94585 (14)	0.92833 (16)	0.0420 (5)
H63A	0.306935	0.945333	0.872147	0.063*
H63B	0.421978	0.950954	0.921589	0.063*
H63C	0.373534	0.998848	0.987083	0.063*
C14	0.05072 (18)	0.10733 (16)	0.36236 (16)	0.0441 (5)
C65	0.42873 (18)	0.86191 (16)	1.02827 (15)	0.0450 (5)
H65A	0.432231	0.915071	1.083456	0.067*
H65B	0.490471	0.869893	1.027567	0.067*
H65C	0.417456	0.804959	1.033767	0.067*
C29	0.28709 (19)	0.21629 (15)	0.14196 (18)	0.0436 (5)
C4S	0.12250 (17)	0.42145 (18)	0.56805 (17)	0.0462 (5)
H4SA	0.086777	0.399747	0.498006	0.069*
H4SB	0.106283	0.372875	0.583316	0.069*
H4SC	0.193053	0.435946	0.591469	0.069*
C32	0.31907 (19)	0.23394 (18)	0.0771 (2)	0.0485 (6)
H32A	0.337507	0.300841	0.099226	0.073*
H32B	0.264889	0.204894	0.010478	0.073*
H32C	0.375335	0.207425	0.079962	0.073*
C41	0.28269 (19)	0.6395 (2)	0.0298 (2)	0.0547 (6)
H41A	0.337541	0.649395	0.018974	0.082*
H41B	0.244065	0.685241	0.021350	0.082*
H41C	0.241181	0.576949	−0.016627	0.082*
C40	0.32242 (18)	0.6504 (2)	0.1331 (2)	0.0538 (6)
C18	−0.0226 (2)	0.02940 (19)	0.3466 (2)	0.0560 (7)
C31	0.3739 (2)	0.2617 (2)	0.2456 (2)	0.0601 (7)
H31A	0.430942	0.237747	0.246143	0.090*
H31B	0.356527	0.247301	0.287580	0.090*
H31C	0.389712	0.329027	0.268978	0.090*
C51	0.4052 (2)	0.94385 (17)	0.6083 (2)	0.0605 (8)
C1S	0.4134 (2)	0.65260 (19)	0.4890 (2)	0.0597 (7)
H1SA	0.388127	0.681083	0.445018	0.089*
H1SB	0.484525	0.676283	0.529441	0.089*
H1SC	0.382996	0.667842	0.530068	0.089*
C30	0.2615 (3)	0.11144 (19)	0.1082 (3)	0.0705 (9)
H30A	0.207017	0.081340	0.041777	0.106*
H30B	0.242606	0.099340	0.150476	0.106*
H30C	0.318683	0.086672	0.110826	0.106*
C42	0.3882 (2)	0.5837 (3)	0.1484 (3)	0.0844 (12)
H42A	0.351445	0.520287	0.099229	0.127*
H42B	0.410145	0.587756	0.212645	0.127*
H42C	0.445132	0.600253	0.142964	0.127*
C43	0.3824 (3)	0.7493 (3)	0.2032 (3)	0.0943 (13)
H43A	0.436226	0.761661	0.191880	0.142*
H43B	0.409178	0.757488	0.269589	0.142*
H43C	0.340544	0.792425	0.193479	0.142*
O3S	0.2159 (5)	−0.0809 (2)	0.2660 (3)	0.113 (2)	0.662 (2)
C72	0.4706 (6)	0.9548 (5)	0.7060 (4)	0.072 (2)	0.659 (4)
H72A	0.488889	0.896271	0.702145	0.108*	0.659 (4)
H72B	0.436978	0.972062	0.744075	0.108*	0.659 (4)
H72C	0.529728	1.003527	0.736981	0.108*	0.659 (4)
C71	0.0337 (3)	−0.0285 (3)	0.4005 (4)	0.0489 (10)	0.659 (4)
H71A	0.067958	0.011026	0.470369	0.073*	0.659 (4)
H71B	0.081221	−0.050675	0.379867	0.073*	0.659 (4)
H71C	−0.013387	−0.081526	0.384598	0.073*	0.659 (4)
C6S	0.1120 (5)	−0.1666 (3)	0.0866 (3)	0.0774 (4)	0.662 (2)
H6SA	0.139571	−0.221250	0.076686	0.116*	0.662 (2)
H6SB	0.087202	−0.156669	0.028715	0.116*	0.662 (2)
H6SC	0.058239	−0.176329	0.098931	0.116*	0.662 (2)
C74	−0.0904 (3)	0.0665 (3)	0.3757 (4)	0.0592 (12)	0.659 (4)
H74A	−0.139437	0.015809	0.360986	0.089*	0.659 (4)
H74B	−0.122892	0.101926	0.340849	0.089*	0.659 (4)
H74C	−0.055714	0.107343	0.445242	0.089*	0.659 (4)
C70	0.4065 (3)	0.3691 (3)	0.9401 (3)	0.0554 (11)	0.659 (4)
H70A	0.422812	0.436860	0.968147	0.083*	0.659 (4)
H70B	0.461556	0.345681	0.934327	0.083*	0.659 (4)
H70C	0.393452	0.350045	0.981979	0.083*	0.659 (4)
C68	0.2288 (3)	0.3619 (4)	0.8445 (4)	0.0631 (13)	0.659 (4)
H68A	0.215971	0.344245	0.887229	0.095*	0.659 (4)
H68B	0.171338	0.333701	0.779808	0.095*	0.659 (4)
H68C	0.242519	0.429539	0.869969	0.095*	0.659 (4)
C5S	0.1276 (5)	0.0108 (3)	0.1884 (4)	0.0774 (4)	0.662 (2)
H5SA	0.070258	−0.014291	0.188695	0.116*	0.662 (2)
H5SB	0.106042	0.021846	0.131439	0.116*	0.662 (2)
H5SC	0.165015	0.069274	0.246908	0.116*	0.662 (2)
C76	0.2948 (5)	0.2216 (3)	0.8040 (4)	0.0736 (16)	0.659 (4)
H76A	0.352222	0.200076	0.802621	0.110*	0.659 (4)
H76B	0.237860	0.190766	0.738990	0.110*	0.659 (4)
H76C	0.281824	0.206910	0.848236	0.110*	0.659 (4)
C67	−0.0740 (4)	−0.0453 (3)	0.2353 (3)	0.0725 (15)	0.659 (4)
H67A	−0.025229	−0.074861	0.221564	0.109*	0.659 (4)
H67B	−0.102536	−0.014191	0.194391	0.109*	0.659 (4)
H67C	−0.125797	−0.092462	0.222032	0.109*	0.659 (4)
C69	0.4769 (4)	0.9182 (4)	0.5589 (3)	0.0712 (14)	0.659 (4)
H69A	0.532413	0.971338	0.592021	0.107*	0.659 (4)
H69B	0.439451	0.903643	0.490412	0.107*	0.659 (4)
H69C	0.501244	0.864471	0.565032	0.107*	0.659 (4)
C75	0.3796 (5)	1.0287 (3)	0.6016 (5)	0.099 (2)	0.659 (4)
H75A	0.337328	1.048645	0.630082	0.149*	0.659 (4)
H75B	0.344970	1.016404	0.533698	0.149*	0.659 (4)
H75C	0.439478	1.077662	0.636665	0.149*	0.659 (4)
C53	0.3702 (6)	1.0266 (5)	0.6825 (7)	0.061 (2)	0.341 (4)
H53A	0.358537	1.002858	0.722062	0.092*	0.341 (4)
H53B	0.310102	1.039885	0.642543	0.092*	0.341 (4)
H53C	0.422443	1.083666	0.724637	0.092*	0.341 (4)
C52	0.4194 (7)	0.9913 (6)	0.5578 (7)	0.062 (2)	0.341 (4)
H52A	0.475301	1.045086	0.603423	0.093*	0.341 (4)
H52B	0.360413	1.012052	0.528115	0.093*	0.341 (4)
H52C	0.432271	0.948980	0.507433	0.093*	0.341 (4)
C54	0.4837 (8)	0.9248 (8)	0.6774 (9)	0.060 (4)	0.341 (4)
H54A	0.537903	0.980193	0.721184	0.090*	0.341 (4)
H54B	0.506234	0.873758	0.643857	0.090*	0.341 (4)
H54C	0.460928	0.907286	0.714572	0.090*	0.341 (4)
C19	−0.0455 (6)	0.0765 (5)	0.4404 (7)	0.0507 (19)	0.341 (4)
H19A	−0.099008	0.033314	0.429875	0.076*	0.341 (4)
H19B	−0.064266	0.134911	0.444522	0.076*	0.341 (4)
H19C	0.013440	0.088228	0.500623	0.076*	0.341 (4)
C20	−0.1335 (5)	0.0159 (6)	0.2653 (6)	0.057 (2)	0.341 (4)
H20A	−0.135195	0.002519	0.204169	0.085*	0.341 (4)
H20B	−0.155608	0.072811	0.286205	0.085*	0.341 (4)
H20C	−0.176801	−0.035737	0.256432	0.085*	0.341 (4)
C21	0.0077 (7)	−0.0485 (5)	0.3428 (7)	0.0455 (18)	0.341 (4)
H21A	0.069750	−0.033518	0.401692	0.068*	0.341 (4)
H21B	0.017091	−0.076866	0.286520	0.068*	0.341 (4)
H21C	−0.041653	−0.091916	0.337538	0.068*	0.341 (4)
O4S	0.2816 (5)	−0.0616 (9)	0.2778 (5)	0.111 (4)	0.338 (2)
C7S	0.2001 (5)	−0.0565 (5)	0.2062 (4)	0.0774 (4)	0.338 (2)
C8S	0.1779 (5)	−0.1265 (5)	0.1166 (5)	0.0774 (4)	0.338 (2)
H8S	0.220704	−0.166496	0.111612	0.093*	0.338 (2)
C9S	0.0930 (6)	−0.1382 (4)	0.0343 (4)	0.0774 (4)	0.338 (2)
H9S	0.077860	−0.186053	−0.026893	0.093*	0.338 (2)
C10S	0.0304 (5)	−0.0797 (4)	0.0416 (4)	0.0774 (4)	0.338 (2)
H10S	−0.027593	−0.087648	−0.014590	0.093*	0.338 (2)
C11S	0.0526 (5)	−0.0096 (4)	0.1312 (4)	0.0774 (4)	0.338 (2)
H11S	0.009796	0.030315	0.136219	0.093*	0.338 (2)
C12S	0.1375 (6)	0.0020 (4)	0.2135 (3)	0.0774 (4)	0.338 (2)
H12S	0.152639	0.049874	0.274725	0.093*	0.338 (2)
C9	0.2024 (6)	0.2860 (7)	0.7845 (7)	0.063 (2)	0.341 (4)
H9A	0.184868	0.271034	0.826209	0.094*	0.341 (4)
H9B	0.185239	0.229284	0.725770	0.094*	0.341 (4)
H9C	0.166589	0.330503	0.767223	0.094*	0.341 (4)
C8	0.3345 (8)	0.4162 (5)	0.9325 (6)	0.065 (3)	0.341 (4)
H8A	0.316656	0.396962	0.971721	0.098*	0.341 (4)
H8B	0.295208	0.458565	0.914684	0.098*	0.341 (4)
H8C	0.404118	0.447655	0.969799	0.098*	0.341 (4)
C10	0.3715 (9)	0.2641 (7)	0.8644 (8)	0.065 (3)	0.341 (4)
H10A	0.441496	0.292503	0.896804	0.098*	0.341 (4)
H10B	0.353896	0.207352	0.805592	0.098*	0.341 (4)
H10C	0.357175	0.248936	0.907753	0.098*	0.341 (4)
C13S	0.3132 (9)	0.0318 (6)	0.3691 (7)	0.0774 (4)	0.338 (2)
H13A	0.306725	0.082810	0.351191	0.116*	0.338 (2)
H13B	0.381507	0.041190	0.416593	0.116*	0.338 (2)
H13C	0.271243	0.030168	0.397205	0.116*	0.338 (2)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
S2	0.0260 (2)	0.0424 (3)	0.0295 (2)	0.00325 (18)	0.01289 (18)	0.0190 (2)
S1	0.0297 (2)	0.0487 (3)	0.0305 (2)	0.0152 (2)	0.01668 (19)	0.0191 (2)
S3	0.1249 (10)	0.0414 (5)	0.0507 (6)	−0.0003 (5)	0.0357 (6)	0.0164 (5)
O4	0.0295 (7)	0.0419 (8)	0.0295 (7)	0.0095 (6)	0.0159 (6)	0.0192 (6)
O1	0.0316 (7)	0.0349 (7)	0.0299 (7)	0.0079 (6)	0.0159 (6)	0.0168 (6)
O2	0.0390 (7)	0.0318 (7)	0.0239 (6)	0.0118 (6)	0.0158 (6)	0.0128 (5)
O3	0.0275 (6)	0.0383 (7)	0.0267 (6)	0.0049 (5)	0.0102 (5)	0.0182 (6)
O6	0.0364 (7)	0.0302 (7)	0.0312 (7)	0.0039 (6)	0.0132 (6)	0.0164 (6)
O2S	0.0239 (6)	0.0390 (7)	0.0333 (7)	0.0042 (5)	0.0118 (5)	0.0170 (6)
O5	0.0342 (7)	0.0448 (8)	0.0405 (8)	0.0150 (6)	0.0204 (6)	0.0278 (7)
O1S	0.0361 (8)	0.0805 (12)	0.0373 (8)	0.0098 (8)	0.0244 (7)	0.0131 (8)
C50	0.0284 (9)	0.0283 (9)	0.0274 (9)	0.0095 (7)	0.0124 (7)	0.0149 (7)
C60	0.0244 (8)	0.0280 (8)	0.0247 (8)	0.0040 (7)	0.0113 (7)	0.0131 (7)
C39	0.0258 (8)	0.0437 (10)	0.0290 (9)	0.0128 (8)	0.0132 (7)	0.0257 (8)
C49	0.0337 (9)	0.0241 (8)	0.0272 (9)	0.0106 (7)	0.0141 (8)	0.0137 (7)
C58	0.0292 (9)	0.0273 (9)	0.0246 (8)	0.0029 (7)	0.0124 (7)	0.0097 (7)
C61	0.0296 (9)	0.0256 (8)	0.0222 (8)	0.0036 (7)	0.0132 (7)	0.0106 (7)
C56	0.0274 (8)	0.0257 (8)	0.0248 (8)	0.0038 (7)	0.0106 (7)	0.0135 (7)
C3	0.0241 (8)	0.0358 (10)	0.0279 (9)	0.0086 (7)	0.0112 (7)	0.0166 (8)
C2	0.0219 (8)	0.0306 (9)	0.0291 (9)	0.0080 (7)	0.0106 (7)	0.0161 (7)
C57	0.0286 (9)	0.0253 (8)	0.0277 (9)	0.0059 (7)	0.0117 (7)	0.0125 (7)
C17	0.0406 (10)	0.0259 (9)	0.0293 (9)	0.0060 (8)	0.0175 (8)	0.0136 (7)
C55	0.0303 (9)	0.0285 (9)	0.0246 (8)	0.0048 (7)	0.0095 (7)	0.0138 (7)
C6	0.0324 (9)	0.0299 (9)	0.0305 (9)	0.0093 (7)	0.0112 (8)	0.0168 (8)
C1	0.0254 (8)	0.0328 (9)	0.0294 (9)	0.0094 (7)	0.0127 (7)	0.0179 (8)
C59	0.0252 (8)	0.0303 (9)	0.0222 (8)	0.0017 (7)	0.0084 (7)	0.0117 (7)
C48	0.0393 (10)	0.0253 (9)	0.0267 (9)	0.0040 (8)	0.0102 (8)	0.0130 (7)
C62	0.0357 (10)	0.0296 (9)	0.0266 (9)	0.0035 (8)	0.0142 (8)	0.0068 (8)
C66	0.0244 (8)	0.0311 (9)	0.0268 (9)	0.0056 (7)	0.0111 (7)	0.0137 (7)
C38	0.0298 (9)	0.0450 (11)	0.0275 (9)	0.0118 (8)	0.0108 (8)	0.0253 (9)
C25	0.0446 (11)	0.0283 (9)	0.0335 (10)	0.0128 (8)	0.0232 (9)	0.0130 (8)
C4	0.0276 (9)	0.0400 (10)	0.0332 (10)	0.0054 (8)	0.0112 (8)	0.0222 (9)
C45	0.0380 (10)	0.0319 (9)	0.0303 (9)	0.0125 (8)	0.0147 (8)	0.0198 (8)
C5	0.0331 (10)	0.0327 (10)	0.0340 (10)	0.0033 (8)	0.0097 (8)	0.0199 (8)
C12	0.0447 (11)	0.0285 (9)	0.0290 (9)	0.0076 (8)	0.0138 (9)	0.0148 (8)
C44	0.0375 (10)	0.0382 (10)	0.0321 (10)	0.0125 (8)	0.0135 (8)	0.0245 (9)
C35	0.0380 (11)	0.0571 (13)	0.0406 (11)	0.0233 (10)	0.0241 (9)	0.0347 (10)
C27	0.0406 (10)	0.0357 (10)	0.0258 (9)	0.0117 (8)	0.0169 (8)	0.0166 (8)
C16	0.0388 (10)	0.0310 (9)	0.0293 (9)	0.0074 (8)	0.0170 (8)	0.0160 (8)
C22	0.0347 (10)	0.0335 (9)	0.0325 (9)	0.0082 (8)	0.0182 (8)	0.0186 (8)
C3S	0.0246 (9)	0.0585 (13)	0.0317 (10)	0.0073 (9)	0.0130 (8)	0.0215 (10)
C24	0.0432 (11)	0.0258 (9)	0.0309 (9)	0.0111 (8)	0.0191 (8)	0.0143 (8)
C28	0.0329 (9)	0.0330 (9)	0.0268 (9)	0.0100 (8)	0.0143 (8)	0.0148 (8)
C15	0.0414 (11)	0.0381 (11)	0.0358 (10)	0.0039 (9)	0.0166 (9)	0.0201 (9)
C23	0.0353 (10)	0.0270 (9)	0.0259 (9)	0.0057 (7)	0.0151 (8)	0.0117 (7)
C46	0.0488 (12)	0.0312 (10)	0.0377 (11)	0.0061 (9)	0.0168 (9)	0.0228 (9)
C33	0.0421 (11)	0.0457 (11)	0.0280 (9)	0.0167 (9)	0.0186 (9)	0.0224 (9)
C26	0.0473 (11)	0.0337 (10)	0.0309 (9)	0.0136 (9)	0.0247 (9)	0.0165 (8)
C34	0.0329 (9)	0.0454 (11)	0.0300 (9)	0.0168 (8)	0.0157 (8)	0.0269 (9)
C13	0.0541 (13)	0.0348 (11)	0.0367 (11)	0.0032 (9)	0.0144 (10)	0.0220 (9)
C47	0.0463 (12)	0.0271 (9)	0.0355 (10)	0.0011 (8)	0.0131 (9)	0.0160 (8)
C36	0.0292 (10)	0.0660 (15)	0.0432 (12)	0.0153 (10)	0.0175 (9)	0.0382 (11)
C7	0.0379 (11)	0.0465 (12)	0.0369 (11)	0.0005 (9)	0.0150 (9)	0.0248 (10)
C64	0.0460 (12)	0.0392 (11)	0.0380 (11)	0.0069 (9)	0.0256 (10)	0.0100 (9)
C11	0.0440 (11)	0.0286 (9)	0.0331 (10)	0.0109 (8)	0.0139 (9)	0.0161 (8)
C37	0.0319 (10)	0.0522 (12)	0.0368 (11)	0.0079 (9)	0.0123 (8)	0.0299 (10)
C2S	0.0314 (10)	0.0463 (12)	0.0395 (11)	0.0125 (9)	0.0172 (9)	0.0213 (10)
C63	0.0498 (13)	0.0277 (10)	0.0387 (11)	0.0021 (9)	0.0211 (10)	0.0069 (9)
C14	0.0539 (13)	0.0375 (11)	0.0389 (11)	−0.0002 (10)	0.0170 (10)	0.0226 (10)
C65	0.0503 (13)	0.0423 (12)	0.0255 (10)	0.0069 (10)	0.0136 (9)	0.0059 (9)
C29	0.0588 (14)	0.0371 (11)	0.0548 (13)	0.0248 (10)	0.0397 (12)	0.0244 (10)
C4S	0.0373 (11)	0.0614 (15)	0.0402 (12)	0.0168 (10)	0.0228 (10)	0.0184 (11)
C32	0.0522 (13)	0.0509 (13)	0.0591 (15)	0.0206 (11)	0.0385 (12)	0.0264 (12)
C41	0.0492 (14)	0.0813 (19)	0.0650 (16)	0.0226 (13)	0.0361 (13)	0.0518 (15)
C40	0.0363 (12)	0.0827 (19)	0.0602 (15)	0.0141 (12)	0.0260 (11)	0.0456 (15)
C18	0.0558 (15)	0.0530 (14)	0.0587 (15)	−0.0035 (12)	0.0160 (12)	0.0395 (13)
C31	0.0567 (15)	0.084 (2)	0.0615 (16)	0.0448 (15)	0.0347 (14)	0.0441 (15)
C51	0.0672 (17)	0.0382 (12)	0.0508 (14)	−0.0152 (12)	0.0061 (13)	0.0247 (11)
C1S	0.0569 (15)	0.0505 (14)	0.0590 (16)	−0.0053 (12)	0.0367 (14)	0.0044 (12)
C30	0.103 (2)	0.0430 (14)	0.110 (3)	0.0397 (15)	0.083 (2)	0.0390 (16)
C42	0.0412 (14)	0.166 (4)	0.110 (3)	0.0531 (19)	0.0472 (17)	0.108 (3)
C43	0.062 (2)	0.124 (3)	0.075 (2)	−0.029 (2)	0.0363 (18)	0.024 (2)
O3S	0.204 (6)	0.0433 (18)	0.093 (3)	−0.017 (3)	0.096 (4)	0.0071 (18)
C72	0.076 (5)	0.053 (4)	0.044 (3)	−0.033 (3)	0.005 (3)	0.015 (3)
C71	0.053 (2)	0.040 (2)	0.074 (3)	0.0160 (18)	0.035 (2)	0.039 (2)
C6S	0.1249 (10)	0.0414 (5)	0.0507 (6)	−0.0003 (5)	0.0357 (6)	0.0164 (5)
C74	0.049 (2)	0.073 (3)	0.095 (4)	0.025 (2)	0.040 (2)	0.067 (3)
C70	0.049 (2)	0.078 (3)	0.0391 (19)	−0.0044 (19)	0.0118 (16)	0.039 (2)
C68	0.048 (2)	0.112 (4)	0.059 (3)	0.022 (2)	0.032 (2)	0.059 (3)
C5S	0.1249 (10)	0.0414 (5)	0.0507 (6)	−0.0003 (5)	0.0357 (6)	0.0164 (5)
C76	0.115 (4)	0.055 (3)	0.058 (3)	−0.007 (3)	0.043 (3)	0.034 (2)
C67	0.074 (3)	0.055 (3)	0.062 (3)	−0.025 (2)	0.015 (2)	0.026 (2)
C69	0.063 (3)	0.074 (3)	0.056 (3)	−0.023 (2)	0.024 (2)	0.017 (2)
C75	0.101 (5)	0.034 (2)	0.108 (5)	−0.009 (3)	0.012 (4)	0.028 (3)
C53	0.057 (5)	0.026 (3)	0.077 (6)	−0.005 (3)	0.034 (4)	0.001 (3)
C52	0.062 (5)	0.049 (5)	0.065 (5)	−0.015 (4)	0.018 (4)	0.033 (4)
C54	0.032 (4)	0.033 (6)	0.086 (9)	−0.007 (4)	0.008 (5)	0.024 (6)
C19	0.060 (5)	0.050 (4)	0.075 (6)	0.028 (4)	0.047 (5)	0.042 (4)
C20	0.052 (4)	0.047 (4)	0.071 (5)	0.001 (3)	0.020 (4)	0.038 (4)
C21	0.061 (5)	0.030 (3)	0.063 (5)	0.013 (3)	0.039 (5)	0.027 (4)
O4S	0.054 (4)	0.223 (12)	0.030 (3)	0.034 (5)	0.022 (3)	0.031 (5)
C7S	0.1249 (10)	0.0414 (5)	0.0507 (6)	−0.0003 (5)	0.0357 (6)	0.0164 (5)
C8S	0.1249 (10)	0.0414 (5)	0.0507 (6)	−0.0003 (5)	0.0357 (6)	0.0164 (5)
C9S	0.1249 (10)	0.0414 (5)	0.0507 (6)	−0.0003 (5)	0.0357 (6)	0.0164 (5)
C10S	0.1249 (10)	0.0414 (5)	0.0507 (6)	−0.0003 (5)	0.0357 (6)	0.0164 (5)
C11S	0.1249 (10)	0.0414 (5)	0.0507 (6)	−0.0003 (5)	0.0357 (6)	0.0164 (5)
C12S	0.1249 (10)	0.0414 (5)	0.0507 (6)	−0.0003 (5)	0.0357 (6)	0.0164 (5)
C9	0.051 (4)	0.076 (6)	0.075 (6)	−0.002 (4)	0.033 (4)	0.046 (5)
C8	0.108 (7)	0.052 (4)	0.060 (5)	0.003 (5)	0.064 (5)	0.021 (4)
C10	0.103 (8)	0.078 (6)	0.072 (6)	0.056 (6)	0.063 (6)	0.062 (6)
C13S	0.1249 (10)	0.0414 (5)	0.0507 (6)	−0.0003 (5)	0.0357 (6)	0.0164 (5)

Geometric parameters (Å, º)

S2—O2S	1.5090 (13)	C65—H65B	0.9800
S2—C3S	1.782 (2)	C65—H65C	0.9800
S2—C4S	1.778 (2)	C29—C32	1.526 (3)
S1—O1S	1.5181 (15)	C29—C31	1.538 (4)
S1—C2S	1.765 (2)	C29—C30	1.534 (3)
S1—C1S	1.762 (3)	C4S—H4SA	0.9800
S3—O3S	1.405 (5)	C4S—H4SB	0.9800
S3—C6S	1.741 (5)	C4S—H4SC	0.9800
S3—C5S	1.775 (6)	C32—H32A	0.9800
O4—H4	0.8400	C32—H32B	0.9800
O4—C39	1.386 (2)	C32—H32C	0.9800
O1—H1	0.8400	C41—H41A	0.9800
O1—C1	1.391 (2)	C41—H41B	0.9800
O2—H2	0.8400	C41—H41C	0.9800
O2—C61	1.374 (2)	C41—C40	1.540 (4)
O3—H3	0.8400	C40—C42	1.525 (4)
O3—C50	1.382 (2)	C40—C43	1.519 (5)
O6—H6	0.8400	C18—C71	1.584 (5)
O6—C17	1.370 (2)	C18—C74	1.417 (5)
O5—H5	0.8400	C18—C67	1.603 (5)
O5—C28	1.369 (2)	C18—C19	1.702 (8)
C50—C49	1.396 (3)	C18—C20	1.621 (8)
C50—C45	1.392 (3)	C18—C21	1.342 (7)
C60—C61	1.398 (2)	C31—H31A	0.9800
C60—C59	1.398 (3)	C31—H31B	0.9800
C60—C66	1.520 (2)	C31—H31C	0.9800
C39—C38	1.393 (3)	C51—C72	1.470 (7)
C39—C34	1.400 (3)	C51—C69	1.662 (6)
C49—C55	1.516 (2)	C51—C75	1.469 (6)
C49—C48	1.392 (3)	C51—C53	1.746 (8)
C58—C57	1.401 (3)	C51—C52	1.444 (7)
C58—C59	1.396 (3)	C51—C54	1.429 (11)
C58—C62	1.534 (3)	C1S—H1SA	0.9800
C61—C56	1.403 (3)	C1S—H1SB	0.9800
C56—C57	1.380 (3)	C1S—H1SC	0.9800
C56—C55	1.511 (2)	C30—H30A	0.9800
C3—H3A	0.9500	C30—H30B	0.9800
C3—C2	1.398 (3)	C30—H30C	0.9800
C3—C4	1.399 (3)	C42—H42A	0.9800
C2—C1	1.394 (3)	C42—H42B	0.9800
C2—C66	1.525 (3)	C42—H42C	0.9800
C57—H57	0.9500	C43—H43A	0.9800
C17—C12	1.401 (3)	C43—H43B	0.9800
C17—C16	1.396 (3)	C43—H43C	0.9800
C55—H55A	0.9900	C72—H72A	0.9800
C55—H55B	0.9900	C72—H72B	0.9800
C6—C1	1.395 (3)	C72—H72C	0.9800
C6—C5	1.394 (3)	C71—H71A	0.9800
C6—C11	1.517 (3)	C71—H71B	0.9800
C59—H59	0.9500	C71—H71C	0.9800
C48—H48	0.9500	C6S—H6SA	0.9800
C48—C47	1.393 (3)	C6S—H6SB	0.9800
C62—C64	1.535 (3)	C6S—H6SC	0.9800
C62—C63	1.540 (3)	C74—H74A	0.9800
C62—C65	1.526 (3)	C74—H74B	0.9800
C66—H66A	0.9900	C74—H74C	0.9800
C66—H66B	0.9900	C70—H70A	0.9800
C38—C44	1.519 (3)	C70—H70B	0.9800
C38—C37	1.398 (3)	C70—H70C	0.9800
C25—C24	1.408 (3)	C68—H68A	0.9800
C25—C26	1.390 (3)	C68—H68B	0.9800
C25—C29	1.538 (3)	C68—H68C	0.9800
C4—C5	1.391 (3)	C5S—H5SA	0.9800
C4—C7	1.537 (3)	C5S—H5SB	0.9800
C45—C44	1.520 (3)	C5S—H5SC	0.9800
C45—C46	1.388 (3)	C76—H76A	0.9800
C5—H5A	0.9500	C76—H76B	0.9800
C12—C13	1.395 (3)	C76—H76C	0.9800
C12—C11	1.515 (3)	C67—H67A	0.9800
C44—H44A	0.9900	C67—H67B	0.9800
C44—H44B	0.9900	C67—H67C	0.9800
C35—H35	0.9500	C69—H69A	0.9800
C35—C34	1.385 (3)	C69—H69B	0.9800
C35—C36	1.391 (3)	C69—H69C	0.9800
C27—C28	1.391 (3)	C75—H75A	0.9800
C27—C33	1.515 (3)	C75—H75B	0.9800
C27—C26	1.395 (3)	C75—H75C	0.9800
C16—C22	1.507 (3)	C53—H53A	0.9800
C16—C15	1.385 (3)	C53—H53B	0.9800
C22—H22A	0.9900	C53—H53C	0.9800
C22—H22B	0.9900	C52—H52A	0.9800
C22—C23	1.519 (3)	C52—H52B	0.9800
C3S—H3SA	0.9800	C52—H52C	0.9800
C3S—H3SB	0.9800	C54—H54A	0.9800
C3S—H3SC	0.9800	C54—H54B	0.9800
C24—H24	0.9500	C54—H54C	0.9800
C24—C23	1.387 (3)	C19—H19A	0.9800
C28—C23	1.397 (3)	C19—H19B	0.9800
C15—H15	0.9500	C19—H19C	0.9800
C15—C14	1.397 (3)	C20—H20A	0.9800
C46—H46	0.9500	C20—H20B	0.9800
C46—C47	1.395 (3)	C20—H20C	0.9800
C33—H33A	0.9900	C21—H21A	0.9800
C33—H33B	0.9900	C21—H21B	0.9800
C33—C34	1.516 (3)	C21—H21C	0.9800
C26—H26	0.9500	O4S—C7S	1.362 (9)
C13—H13	0.9500	O4S—C13S	1.556 (13)
C13—C14	1.392 (3)	C7S—C8S	1.3900
C47—C51	1.532 (3)	C7S—C12S	1.3900
C36—C37	1.391 (3)	C8S—H8S	0.9500
C36—C40	1.534 (3)	C8S—C9S	1.3900
C7—C70	1.543 (4)	C9S—H9S	0.9500
C7—C68	1.487 (5)	C9S—C10S	1.3900
C7—C76	1.566 (5)	C10S—H10S	0.9500
C7—C9	1.560 (8)	C10S—C11S	1.3900
C7—C8	1.561 (8)	C11S—H11S	0.9500
C7—C10	1.462 (7)	C11S—C12S	1.3900
C64—H64A	0.9800	C12S—H12S	0.9500
C64—H64B	0.9800	C9—H9A	0.9800
C64—H64C	0.9800	C9—H9B	0.9800
C11—H11A	0.9900	C9—H9C	0.9800
C11—H11B	0.9900	C8—H8A	0.9800
C37—H37	0.9500	C8—H8B	0.9800
C2S—H2SA	0.9800	C8—H8C	0.9800
C2S—H2SB	0.9800	C10—H10A	0.9800
C2S—H2SC	0.9800	C10—H10B	0.9800
C63—H63A	0.9800	C10—H10C	0.9800
C63—H63B	0.9800	C13S—H13A	0.9800
C63—H63C	0.9800	C13S—H13B	0.9800
C14—C18	1.538 (3)	C13S—H13C	0.9800
C65—H65A	0.9800
O2S—S2—C3S	106.16 (9)	H4SB—C4S—H4SC	109.5
O2S—S2—C4S	106.17 (10)	C29—C32—H32A	109.5
C4S—S2—C3S	98.80 (11)	C29—C32—H32B	109.5
O1S—S1—C2S	104.92 (10)	C29—C32—H32C	109.5
O1S—S1—C1S	105.47 (12)	H32A—C32—H32B	109.5
C1S—S1—C2S	99.57 (13)	H32A—C32—H32C	109.5
O3S—S3—C6S	104.8 (3)	H32B—C32—H32C	109.5
O3S—S3—C5S	99.1 (3)	H41A—C41—H41B	109.5
C6S—S3—C5S	97.6 (3)	H41A—C41—H41C	109.5
C39—O4—H4	109.5	H41B—C41—H41C	109.5
C1—O1—H1	109.5	C40—C41—H41A	109.5
C61—O2—H2	109.5	C40—C41—H41B	109.5
C50—O3—H3	109.5	C40—C41—H41C	109.5
C17—O6—H6	109.5	C36—C40—C41	109.0 (2)
C28—O5—H5	109.5	C42—C40—C36	108.7 (2)
O3—C50—C49	122.72 (16)	C42—C40—C41	109.4 (3)
O3—C50—C45	116.18 (16)	C43—C40—C36	112.4 (2)
C45—C50—C49	121.09 (18)	C43—C40—C41	108.1 (3)
C61—C60—C59	118.39 (16)	C43—C40—C42	109.2 (3)
C61—C60—C66	122.12 (16)	C14—C18—C71	110.3 (2)
C59—C60—C66	119.49 (16)	C14—C18—C67	108.0 (2)
O4—C39—C38	120.53 (17)	C14—C18—C19	105.2 (3)
O4—C39—C34	118.05 (18)	C14—C18—C20	112.7 (3)
C38—C39—C34	121.37 (18)	C71—C18—C67	102.5 (3)
C50—C49—C55	119.94 (17)	C74—C18—C14	110.3 (3)
C48—C49—C50	117.97 (17)	C74—C18—C71	112.5 (3)
C48—C49—C55	122.05 (16)	C74—C18—C67	113.0 (4)
C57—C58—C62	119.79 (17)	C20—C18—C19	94.3 (5)
C59—C58—C57	116.48 (17)	C21—C18—C14	115.6 (4)
C59—C58—C62	123.73 (17)	C21—C18—C19	110.2 (5)
O2—C61—C60	123.30 (16)	C21—C18—C20	116.2 (5)
O2—C61—C56	116.18 (15)	C29—C31—H31A	109.5
C60—C61—C56	120.51 (16)	C29—C31—H31B	109.5
C61—C56—C55	120.21 (16)	C29—C31—H31C	109.5
C57—C56—C61	118.75 (16)	H31A—C31—H31B	109.5
C57—C56—C55	121.00 (16)	H31A—C31—H31C	109.5
C2—C3—H3A	119.0	H31B—C31—H31C	109.5
C2—C3—C4	122.03 (18)	C47—C51—C69	106.8 (2)
C4—C3—H3A	119.0	C47—C51—C53	102.0 (3)
C3—C2—C66	120.60 (17)	C72—C51—C47	115.5 (3)
C1—C2—C3	118.32 (17)	C72—C51—C69	101.2 (4)
C1—C2—C66	120.93 (16)	C75—C51—C47	111.4 (3)
C58—C57—H57	118.5	C75—C51—C72	115.8 (4)
C56—C57—C58	122.97 (17)	C75—C51—C69	104.6 (5)
C56—C57—H57	118.5	C52—C51—C47	114.8 (4)
O6—C17—C12	122.77 (18)	C52—C51—C53	101.0 (6)
O6—C17—C16	116.52 (16)	C54—C51—C47	110.7 (5)
C16—C17—C12	120.71 (18)	C54—C51—C53	101.0 (6)
C49—C55—H55A	108.1	C54—C51—C52	123.1 (8)
C49—C55—H55B	108.1	S1—C1S—H1SA	109.5
C56—C55—C49	116.61 (16)	S1—C1S—H1SB	109.5
C56—C55—H55A	108.1	S1—C1S—H1SC	109.5
C56—C55—H55B	108.1	H1SA—C1S—H1SB	109.5
H55A—C55—H55B	107.3	H1SA—C1S—H1SC	109.5
C1—C6—C11	122.20 (18)	H1SB—C1S—H1SC	109.5
C5—C6—C1	117.89 (18)	C29—C30—H30A	109.5
C5—C6—C11	119.91 (18)	C29—C30—H30B	109.5
O1—C1—C2	120.03 (16)	C29—C30—H30C	109.5
O1—C1—C6	118.28 (17)	H30A—C30—H30B	109.5
C2—C1—C6	121.61 (17)	H30A—C30—H30C	109.5
C60—C59—H59	118.7	H30B—C30—H30C	109.5
C58—C59—C60	122.70 (16)	C40—C42—H42A	109.5
C58—C59—H59	118.6	C40—C42—H42B	109.5
C49—C48—H48	118.5	C40—C42—H42C	109.5
C49—C48—C47	122.92 (18)	H42A—C42—H42B	109.5
C47—C48—H48	118.5	H42A—C42—H42C	109.5
C58—C62—C64	109.72 (16)	H42B—C42—H42C	109.5
C58—C62—C63	108.56 (16)	C40—C43—H43A	109.5
C64—C62—C63	109.23 (18)	C40—C43—H43B	109.5
C65—C62—C58	112.21 (17)	C40—C43—H43C	109.5
C65—C62—C64	108.55 (18)	H43A—C43—H43B	109.5
C65—C62—C63	108.54 (18)	H43A—C43—H43C	109.5
C60—C66—C2	116.13 (15)	H43B—C43—H43C	109.5
C60—C66—H66A	108.3	C51—C72—H72A	109.5
C60—C66—H66B	108.3	C51—C72—H72B	109.5
C2—C66—H66A	108.3	C51—C72—H72C	109.5
C2—C66—H66B	108.3	H72A—C72—H72B	109.5
H66A—C66—H66B	107.4	H72A—C72—H72C	109.5
C39—C38—C44	122.83 (18)	H72B—C72—H72C	109.5
C39—C38—C37	118.26 (19)	C18—C71—H71A	109.5
C37—C38—C44	118.90 (19)	C18—C71—H71B	109.5
C24—C25—C29	120.12 (18)	C18—C71—H71C	109.5
C26—C25—C24	116.76 (18)	H71A—C71—H71B	109.5
C26—C25—C29	123.02 (18)	H71A—C71—H71C	109.5
C3—C4—C7	121.84 (19)	H71B—C71—H71C	109.5
C5—C4—C3	117.22 (18)	S3—C6S—H6SA	109.5
C5—C4—C7	120.91 (18)	S3—C6S—H6SB	109.5
C50—C45—C44	121.05 (18)	S3—C6S—H6SC	109.5
C46—C45—C50	118.79 (17)	H6SA—C6S—H6SB	109.5
C46—C45—C44	120.15 (17)	H6SA—C6S—H6SC	109.5
C6—C5—H5A	118.5	H6SB—C6S—H6SC	109.5
C4—C5—C6	122.92 (18)	C18—C74—H74A	109.5
C4—C5—H5A	118.5	C18—C74—H74B	109.5
C17—C12—C11	121.28 (18)	C18—C74—H74C	109.5
C13—C12—C17	118.26 (19)	H74A—C74—H74B	109.5
C13—C12—C11	120.44 (18)	H74A—C74—H74C	109.5
C38—C44—C45	112.89 (16)	H74B—C74—H74C	109.5
C38—C44—H44A	109.0	C7—C70—H70A	109.5
C38—C44—H44B	109.0	C7—C70—H70B	109.5
C45—C44—H44A	109.0	C7—C70—H70C	109.5
C45—C44—H44B	109.0	H70A—C70—H70B	109.5
H44A—C44—H44B	107.8	H70A—C70—H70C	109.5
C34—C35—H35	118.6	H70B—C70—H70C	109.5
C34—C35—C36	122.8 (2)	C7—C68—H68A	109.5
C36—C35—H35	118.6	C7—C68—H68B	109.5
C28—C27—C33	120.88 (18)	C7—C68—H68C	109.5
C28—C27—C26	118.62 (17)	H68A—C68—H68B	109.5
C26—C27—C33	120.47 (17)	H68A—C68—H68C	109.5
C17—C16—C22	121.01 (17)	H68B—C68—H68C	109.5
C15—C16—C17	118.54 (18)	S3—C5S—H5SA	109.5
C15—C16—C22	120.30 (18)	S3—C5S—H5SB	109.5
C16—C22—H22A	107.9	S3—C5S—H5SC	109.5
C16—C22—H22B	107.9	H5SA—C5S—H5SB	109.5
C16—C22—C23	117.58 (16)	H5SA—C5S—H5SC	109.5
H22A—C22—H22B	107.2	H5SB—C5S—H5SC	109.5
C23—C22—H22A	107.9	C7—C76—H76A	109.5
C23—C22—H22B	107.9	C7—C76—H76B	109.5
S2—C3S—H3SA	109.5	C7—C76—H76C	109.5
S2—C3S—H3SB	109.5	H76A—C76—H76B	109.5
S2—C3S—H3SC	109.5	H76A—C76—H76C	109.5
H3SA—C3S—H3SB	109.5	H76B—C76—H76C	109.5
H3SA—C3S—H3SC	109.5	C18—C67—H67A	109.5
H3SB—C3S—H3SC	109.5	C18—C67—H67B	109.5
C25—C24—H24	118.8	C18—C67—H67C	109.5
C23—C24—C25	122.37 (18)	H67A—C67—H67B	109.5
C23—C24—H24	118.8	H67A—C67—H67C	109.5
O5—C28—C27	122.15 (17)	H67B—C67—H67C	109.5
O5—C28—C23	116.95 (17)	C51—C69—H69A	109.5
C27—C28—C23	120.90 (18)	C51—C69—H69B	109.5
C16—C15—H15	118.5	C51—C69—H69C	109.5
C16—C15—C14	123.0 (2)	H69A—C69—H69B	109.5
C14—C15—H15	118.5	H69A—C69—H69C	109.5
C24—C23—C22	125.13 (17)	H69B—C69—H69C	109.5
C24—C23—C28	118.66 (17)	C51—C75—H75A	109.5
C28—C23—C22	116.07 (17)	C51—C75—H75B	109.5
C45—C46—H46	118.8	C51—C75—H75C	109.5
C45—C46—C47	122.32 (18)	H75A—C75—H75B	109.5
C47—C46—H46	118.8	H75A—C75—H75C	109.5
C27—C33—H33A	109.1	H75B—C75—H75C	109.5
C27—C33—H33B	109.1	C51—C53—H53A	109.5
C27—C33—C34	112.60 (16)	C51—C53—H53B	109.5
H33A—C33—H33B	107.8	C51—C53—H53C	109.5
C34—C33—H33A	109.1	H53A—C53—H53B	109.5
C34—C33—H33B	109.1	H53A—C53—H53C	109.5
C25—C26—C27	122.65 (18)	H53B—C53—H53C	109.5
C25—C26—H26	118.7	C51—C52—H52A	109.5
C27—C26—H26	118.7	C51—C52—H52B	109.5
C39—C34—C33	122.57 (18)	C51—C52—H52C	109.5
C35—C34—C39	117.9 (2)	H52A—C52—H52B	109.5
C35—C34—C33	119.51 (19)	H52A—C52—H52C	109.5
C12—C13—H13	118.6	H52B—C52—H52C	109.5
C14—C13—C12	122.82 (19)	C51—C54—H54A	109.5
C14—C13—H13	118.6	C51—C54—H54B	109.5
C48—C47—C46	116.91 (19)	C51—C54—H54C	109.5
C48—C47—C51	122.26 (19)	H54A—C54—H54B	109.5
C46—C47—C51	120.83 (19)	H54A—C54—H54C	109.5
C35—C36—C40	119.4 (2)	H54B—C54—H54C	109.5
C37—C36—C35	117.47 (19)	C18—C19—H19A	109.5
C37—C36—C40	123.1 (2)	C18—C19—H19B	109.5
C4—C7—C70	109.2 (2)	C18—C19—H19C	109.5
C4—C7—C76	111.5 (2)	H19A—C19—H19B	109.5
C4—C7—C9	107.1 (3)	H19A—C19—H19C	109.5
C4—C7—C8	111.5 (3)	H19B—C19—H19C	109.5
C70—C7—C76	104.5 (3)	C18—C20—H20A	109.5
C68—C7—C4	110.8 (2)	C18—C20—H20B	109.5
C68—C7—C70	111.4 (3)	C18—C20—H20C	109.5
C68—C7—C76	109.3 (4)	H20A—C20—H20B	109.5
C9—C7—C8	105.3 (6)	H20A—C20—H20C	109.5
C10—C7—C4	110.9 (4)	H20B—C20—H20C	109.5
C10—C7—C9	111.6 (6)	C18—C21—H21A	109.5
C10—C7—C8	110.3 (6)	C18—C21—H21B	109.5
C62—C64—H64A	109.5	C18—C21—H21C	109.5
C62—C64—H64B	109.5	H21A—C21—H21B	109.5
C62—C64—H64C	109.5	H21A—C21—H21C	109.5
H64A—C64—H64B	109.5	H21B—C21—H21C	109.5
H64A—C64—H64C	109.5	C7S—O4S—C13S	105.7 (9)
H64B—C64—H64C	109.5	O4S—C7S—C8S	110.7 (6)
C6—C11—H11A	109.1	O4S—C7S—C12S	129.1 (6)
C6—C11—H11B	109.1	C8S—C7S—C12S	120.0
C12—C11—C6	112.66 (17)	C7S—C8S—H8S	120.0
C12—C11—H11A	109.1	C7S—C8S—C9S	120.0
C12—C11—H11B	109.1	C9S—C8S—H8S	120.0
H11A—C11—H11B	107.8	C8S—C9S—H9S	120.0
C38—C37—H37	119.0	C8S—C9S—C10S	120.0
C36—C37—C38	122.0 (2)	C10S—C9S—H9S	120.0
C36—C37—H37	119.0	C9S—C10S—H10S	120.0
S1—C2S—H2SA	109.5	C11S—C10S—C9S	120.0
S1—C2S—H2SB	109.5	C11S—C10S—H10S	120.0
S1—C2S—H2SC	109.5	C10S—C11S—H11S	120.0
H2SA—C2S—H2SB	109.5	C10S—C11S—C12S	120.0
H2SA—C2S—H2SC	109.5	C12S—C11S—H11S	120.0
H2SB—C2S—H2SC	109.5	C7S—C12S—H12S	120.0
C62—C63—H63A	109.5	C11S—C12S—C7S	120.0
C62—C63—H63B	109.5	C11S—C12S—H12S	120.0
C62—C63—H63C	109.5	C7—C9—H9A	109.5
H63A—C63—H63B	109.5	C7—C9—H9B	109.5
H63A—C63—H63C	109.5	C7—C9—H9C	109.5
H63B—C63—H63C	109.5	H9A—C9—H9B	109.5
C15—C14—C18	120.9 (2)	H9A—C9—H9C	109.5
C13—C14—C15	116.5 (2)	H9B—C9—H9C	109.5
C13—C14—C18	122.5 (2)	C7—C8—H8A	109.5
C62—C65—H65A	109.5	C7—C8—H8B	109.5
C62—C65—H65B	109.5	C7—C8—H8C	109.5
C62—C65—H65C	109.5	H8A—C8—H8B	109.5
H65A—C65—H65B	109.5	H8A—C8—H8C	109.5
H65A—C65—H65C	109.5	H8B—C8—H8C	109.5
H65B—C65—H65C	109.5	C7—C10—H10A	109.5
C32—C29—C25	112.01 (18)	C7—C10—H10B	109.5
C32—C29—C31	108.2 (2)	C7—C10—H10C	109.5
C32—C29—C30	108.7 (2)	H10A—C10—H10B	109.5
C31—C29—C25	109.04 (18)	H10A—C10—H10C	109.5
C30—C29—C25	110.3 (2)	H10B—C10—H10C	109.5
C30—C29—C31	108.5 (2)	O4S—C13S—H13A	109.5
S2—C4S—H4SA	109.5	O4S—C13S—H13B	109.5
S2—C4S—H4SB	109.5	O4S—C13S—H13C	109.5
S2—C4S—H4SC	109.5	H13A—C13S—H13B	109.5
H4SA—C4S—H4SB	109.5	H13A—C13S—H13C	109.5
H4SA—C4S—H4SC	109.5	H13B—C13S—H13C	109.5
O4—C39—C38—C44	−2.0 (3)	C5—C4—C7—C70	126.5 (3)
O4—C39—C38—C37	178.68 (16)	C5—C4—C7—C68	−110.3 (3)
O4—C39—C34—C35	179.94 (16)	C5—C4—C7—C76	11.6 (4)
O4—C39—C34—C33	−0.8 (3)	C5—C4—C7—C9	−63.0 (5)
O2—C61—C56—C57	−177.49 (16)	C5—C4—C7—C8	−177.7 (5)
O2—C61—C56—C55	4.8 (2)	C5—C4—C7—C10	59.0 (6)
O3—C50—C49—C55	−2.0 (3)	C12—C17—C16—C22	178.97 (18)
O3—C50—C49—C48	−179.42 (17)	C12—C17—C16—C15	3.3 (3)
O3—C50—C45—C44	−1.4 (3)	C12—C13—C14—C15	1.5 (4)
O3—C50—C45—C46	179.52 (18)	C12—C13—C14—C18	−176.7 (2)
O6—C17—C12—C13	177.36 (19)	C44—C38—C37—C36	−177.33 (17)
O6—C17—C12—C11	−0.9 (3)	C44—C45—C46—C47	−178.9 (2)
O6—C17—C16—C22	−1.6 (3)	C35—C36—C37—C38	0.9 (3)
O6—C17—C16—C15	−177.33 (18)	C35—C36—C40—C41	65.2 (3)
O5—C28—C23—C22	−6.8 (3)	C35—C36—C40—C42	−54.0 (3)
O5—C28—C23—C24	177.30 (17)	C35—C36—C40—C43	−174.9 (3)
C50—C49—C55—C56	167.38 (17)	C27—C28—C23—C22	173.81 (18)
C50—C49—C48—C47	−0.2 (3)	C27—C28—C23—C24	−2.1 (3)
C50—C45—C44—C38	−84.1 (2)	C27—C33—C34—C39	−86.8 (2)
C50—C45—C46—C47	0.2 (3)	C27—C33—C34—C35	92.4 (2)
C60—C61—C56—C57	3.6 (3)	C16—C17—C12—C13	−3.3 (3)
C60—C61—C56—C55	−174.11 (16)	C16—C17—C12—C11	178.45 (19)
C39—C38—C44—C45	99.8 (2)	C16—C22—C23—C24	−5.1 (3)
C39—C38—C37—C36	2.1 (3)	C16—C22—C23—C28	179.31 (17)
C49—C50—C45—C44	179.41 (17)	C16—C15—C14—C13	−1.5 (4)
C49—C50—C45—C46	0.3 (3)	C16—C15—C14—C18	176.7 (2)
C49—C48—C47—C46	0.7 (3)	C22—C16—C15—C14	−176.5 (2)
C49—C48—C47—C51	−179.9 (2)	C24—C25—C26—C27	−0.5 (3)
C61—C60—C59—C58	1.5 (3)	C24—C25—C29—C32	179.0 (2)
C61—C60—C66—C2	−69.5 (2)	C24—C25—C29—C31	−61.4 (3)
C61—C56—C57—C58	0.5 (3)	C24—C25—C29—C30	57.7 (3)
C61—C56—C55—C49	−92.8 (2)	C28—C27—C33—C34	92.6 (2)
C3—C2—C1—O1	176.00 (15)	C28—C27—C26—C25	0.6 (3)
C3—C2—C1—C6	−0.7 (3)	C15—C16—C22—C23	−118.3 (2)
C3—C2—C66—C60	−82.3 (2)	C15—C14—C18—C71	169.1 (3)
C3—C4—C5—C6	−0.2 (3)	C15—C14—C18—C74	−66.1 (4)
C3—C4—C7—C70	−51.4 (3)	C15—C14—C18—C67	57.8 (4)
C3—C4—C7—C68	71.7 (3)	C15—C14—C18—C19	−101.9 (4)
C3—C4—C7—C76	−166.3 (3)	C15—C14—C18—C20	−0.5 (5)
C3—C4—C7—C9	119.1 (5)	C15—C14—C18—C21	136.4 (5)
C3—C4—C7—C8	4.4 (5)	C46—C45—C44—C38	94.9 (2)
C3—C4—C7—C10	−119.0 (6)	C46—C47—C51—C72	−173.4 (4)
C2—C3—C4—C5	−0.6 (3)	C46—C47—C51—C69	−61.8 (3)
C2—C3—C4—C7	177.43 (18)	C46—C47—C51—C75	51.9 (5)
C57—C58—C59—C60	2.3 (3)	C46—C47—C51—C53	107.7 (4)
C57—C58—C62—C64	63.7 (2)	C46—C47—C51—C52	−0.6 (7)
C57—C58—C62—C63	−55.6 (2)	C46—C47—C51—C54	−145.5 (7)
C57—C58—C62—C65	−175.60 (18)	C33—C27—C28—O5	3.1 (3)
C57—C56—C55—C49	89.6 (2)	C33—C27—C28—C23	−177.55 (18)
C17—C12—C13—C14	0.9 (4)	C33—C27—C26—C25	178.90 (19)
C17—C12—C11—C6	83.3 (2)	C26—C25—C24—C23	−0.9 (3)
C17—C16—C22—C23	66.1 (3)	C26—C25—C29—C32	−4.6 (3)
C17—C16—C15—C14	−0.8 (3)	C26—C25—C29—C31	115.1 (2)
C55—C49—C48—C47	−177.65 (19)	C26—C25—C29—C30	−125.9 (2)
C55—C56—C57—C58	178.14 (17)	C26—C27—C28—O5	−178.63 (18)
C1—C2—C66—C60	102.3 (2)	C26—C27—C28—C23	0.7 (3)
C1—C6—C5—C4	0.4 (3)	C26—C27—C33—C34	−85.6 (2)
C1—C6—C11—C12	−98.7 (2)	C34—C39—C38—C44	175.67 (16)
C59—C60—C61—O2	176.64 (16)	C34—C39—C38—C37	−3.7 (3)
C59—C60—C61—C56	−4.5 (3)	C34—C35—C36—C37	−2.5 (3)
C59—C60—C66—C2	111.28 (19)	C34—C35—C36—C40	178.51 (19)
C59—C58—C57—C56	−3.3 (3)	C13—C12—C11—C6	−94.9 (2)
C59—C58—C62—C64	−117.0 (2)	C13—C14—C18—C71	−12.8 (4)
C59—C58—C62—C63	123.7 (2)	C13—C14—C18—C74	112.0 (3)
C59—C58—C62—C65	3.7 (3)	C13—C14—C18—C67	−124.1 (3)
C48—C49—C55—C56	−15.3 (3)	C13—C14—C18—C19	76.2 (4)
C48—C47—C51—C72	7.2 (5)	C13—C14—C18—C20	177.6 (4)
C48—C47—C51—C69	118.8 (3)	C13—C14—C18—C21	−45.5 (6)
C48—C47—C51—C75	−127.5 (5)	C36—C35—C34—C39	0.9 (3)
C48—C47—C51—C53	−71.7 (4)	C36—C35—C34—C33	−178.32 (17)
C48—C47—C51—C52	−180.0 (6)	C7—C4—C5—C6	−178.17 (18)
C48—C47—C51—C54	35.1 (7)	C11—C6—C1—O1	2.9 (3)
C62—C58—C57—C56	176.05 (17)	C11—C6—C1—C2	179.71 (17)
C62—C58—C59—C60	−177.05 (17)	C11—C6—C5—C4	−179.26 (18)
C66—C60—C61—O2	−2.6 (3)	C11—C12—C13—C14	179.1 (2)
C66—C60—C61—C56	176.27 (16)	C37—C38—C44—C45	−80.8 (2)
C66—C60—C59—C58	−179.26 (16)	C37—C36—C40—C41	−113.7 (3)
C66—C2—C1—O1	−8.5 (3)	C37—C36—C40—C42	127.1 (3)
C66—C2—C1—C6	174.81 (16)	C37—C36—C40—C43	6.1 (3)
C38—C39—C34—C35	2.2 (3)	C29—C25—C24—C23	175.75 (19)
C38—C39—C34—C33	−178.52 (16)	C29—C25—C26—C27	−177.1 (2)
C25—C24—C23—C22	−173.28 (18)	C40—C36—C37—C38	179.90 (19)
C25—C24—C23—C28	2.2 (3)	O4S—C7S—C8S—C9S	175.2 (9)
C4—C3—C2—C1	1.0 (3)	O4S—C7S—C12S—C11S	−174.2 (11)
C4—C3—C2—C66	−174.57 (17)	C7S—C8S—C9S—C10S	0.0
C45—C50—C49—C55	177.16 (17)	C8S—C7S—C12S—C11S	0.0
C45—C50—C49—C48	−0.3 (3)	C8S—C9S—C10S—C11S	0.0
C45—C46—C47—C48	−0.7 (3)	C9S—C10S—C11S—C12S	0.0
C45—C46—C47—C51	179.9 (2)	C10S—C11S—C12S—C7S	0.0
C5—C6—C1—O1	−176.72 (16)	C12S—C7S—C8S—C9S	0.0
C5—C6—C1—C2	0.1 (3)	C13S—O4S—C7S—C8S	166.7 (6)
C5—C6—C11—C12	81.0 (2)	C13S—O4S—C7S—C12S	−18.7 (12)

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O4—H4···O3	0.84	1.92	2.7378 (19)	164
O1—H1···O1S^i	0.84	1.67	2.509 (2)	172
O2—H2···O1	0.84	1.92	2.7322 (19)	163
O3—H3···O2S^ii	0.84	1.83	2.6214 (19)	155
O6—H6···O1	0.84	1.92	2.7318 (19)	163
O5—H5···O4	0.84	1.88	2.704 (2)	167

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

(4)

Crystal data

2(C2H6OS)·0.634(C6H5Cl)·C66H84O6·0.366(C6H6)	Z = 2
Mr = 1229.56	F(000) = 1328
Triclinic, P1	Dx = 1.154 Mg m^−3
a = 15.8827 (3) Å	Cu Kα radiation, λ = 1.54184 Å
b = 16.0420 (3) Å	Cell parameters from 45421 reflections
c = 17.2929 (3) Å	θ = 3.9–77.6°
α = 112.768 (2)°	µ = 1.31 mm^−1
β = 116.199 (2)°	T = 100 K
γ = 91.653 (1)°	Block, colourless
V = 3537.57 (13) Å^3	0.18 × 0.14 × 0.04 mm

Data collection

SuperNova, Dual, Cu at home/near, HyPix diffractometer	14895 independent reflections
Radiation source: micro-focus sealed X-ray tube, SuperNova (Cu) X-ray Source	12786 reflections with I > 2σ(I)
Mirror monochromator	Rint = 0.032
Detector resolution: 10.0000 pixels mm^-1	θmax = 77.8°, θmin = 3.9°
ω scans	h = −19→20
Absorption correction: multi-scan CrysAlisPro 1.171.42.70a (Rigaku Oxford Diffraction, 2022) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.	k = −20→20
Tmin = 0.893, Tmax = 1.000	l = −21→21
72678 measured reflections

Refinement

Refinement on F^2	Primary atom site location: iterative
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.043	H-atom parameters constrained
wR(F^2) = 0.117	w = 1/[σ^2(Fo^2) + (0.0531P)^2 + 1.6269P] where P = (Fo^2 + 2Fc^2)/3
S = 1.06	(Δ/σ)max = 0.002
14895 reflections	Δρmax = 0.75 e Å^−3
864 parameters	Δρmin = −0.53 e Å^−3
38 restraints

Special details

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

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

	x	y	z	Uiso*/Ueq	Occ. (<1)
S1	1.08677 (3)	0.52388 (3)	0.62486 (3)	0.02801 (9)
S5	0.38890 (3)	0.54128 (3)	0.42456 (3)	0.03105 (9)
Cl1	0.70144 (5)	1.00194 (6)	0.66714 (5)	0.0513 (3)	0.634 (2)
O3	0.60348 (7)	0.57336 (7)	0.40916 (7)	0.0269 (2)
H3	0.543719	0.560972	0.389089	0.040*
O6	0.99654 (8)	0.44655 (8)	0.82253 (8)	0.0290 (2)
H6	0.985032	0.417411	0.765421	0.043*
O5	0.93214 (7)	0.35420 (8)	0.62923 (7)	0.0284 (2)
H5	0.935551	0.386892	0.602255	0.043*
O4	0.68839 (8)	0.42698 (7)	0.40806 (7)	0.0289 (2)
H4	0.652893	0.463514	0.397492	0.043*
O2	0.76478 (8)	0.66285 (7)	0.58509 (7)	0.0283 (2)
H2	0.712576	0.645808	0.533333	0.042*
O1S	0.98346 (7)	0.48899 (8)	0.59728 (8)	0.0300 (2)
O1	1.02913 (8)	0.62232 (8)	0.84149 (8)	0.0296 (2)
H1	1.027810	0.573202	0.848123	0.044*
O2S	0.42664 (9)	0.52566 (10)	0.35463 (9)	0.0448 (3)
C40	0.74367 (10)	0.30462 (10)	0.33020 (10)	0.0236 (3)
C35	0.62052 (10)	0.59483 (10)	0.34601 (10)	0.0234 (3)
C39	0.68037 (10)	0.36367 (10)	0.32311 (10)	0.0231 (3)
C16	0.79371 (10)	0.26048 (10)	0.46940 (10)	0.0239 (3)
C68	0.66638 (11)	0.22344 (10)	0.15471 (10)	0.0251 (3)
C28	0.91555 (10)	0.70850 (10)	0.79311 (10)	0.0237 (3)
C26	0.91514 (11)	0.64612 (10)	0.90068 (10)	0.0243 (3)
C38	0.61409 (10)	0.35741 (10)	0.23332 (10)	0.0229 (3)
C31	0.82291 (11)	0.73824 (10)	0.59970 (10)	0.0257 (3)
C17	0.85067 (10)	0.28163 (10)	0.56671 (11)	0.0248 (3)
C36	0.60094 (10)	0.52385 (10)	0.25731 (10)	0.0231 (3)
C34	0.66113 (11)	0.68687 (10)	0.37451 (10)	0.0252 (3)
C42	0.71402 (11)	0.18439 (10)	0.41212 (11)	0.0269 (3)
H42	0.675204	0.169528	0.345991	0.032*
C78	0.83901 (11)	0.68669 (10)	0.90304 (10)	0.0257 (3)
H78	0.812394	0.678212	0.939810	0.031*
C37	0.54942 (10)	0.42465 (10)	0.22339 (10)	0.0243 (3)
H37A	0.515935	0.426765	0.260457	0.029*
H37B	0.499347	0.399886	0.154855	0.029*
C69	0.73564 (11)	0.23634 (10)	0.24604 (11)	0.0254 (3)
H69	0.779125	0.196755	0.250837	0.030*
C77	0.80092 (11)	0.73898 (10)	0.85348 (10)	0.0255 (3)
C18	0.82810 (11)	0.22759 (10)	0.60497 (11)	0.0273 (3)
C27	0.95271 (10)	0.65789 (10)	0.84561 (10)	0.0241 (3)
C51	0.66546 (10)	0.63867 (10)	0.22407 (10)	0.0255 (3)
C23	0.81504 (11)	0.45984 (11)	0.89959 (11)	0.0283 (3)
H23	0.800261	0.504629	0.943974	0.034*
C30	0.91943 (11)	0.76354 (10)	0.67205 (10)	0.0266 (3)
C52	0.68267 (11)	0.70696 (10)	0.31277 (11)	0.0269 (3)
H52	0.710189	0.769717	0.331969	0.032*
C76	0.84127 (11)	0.74933 (10)	0.79900 (10)	0.0251 (3)
H76	0.816992	0.785397	0.765111	0.030*
C67	0.60769 (10)	0.28616 (10)	0.15058 (10)	0.0241 (3)
H67	0.561548	0.280441	0.089343	0.029*
C50	0.62490 (10)	0.54711 (10)	0.19847 (10)	0.0240 (3)
H50	0.613245	0.498970	0.138771	0.029*
C32	0.78964 (12)	0.78920 (10)	0.54690 (10)	0.0284 (3)
C41	0.82121 (11)	0.31727 (10)	0.42763 (10)	0.0257 (3)
H41A	0.840161	0.384012	0.473592	0.031*
H41B	0.878742	0.300971	0.422397	0.031*
C20	0.86287 (11)	0.32805 (11)	0.77569 (11)	0.0266 (3)
C29	0.95647 (11)	0.70880 (10)	0.72850 (11)	0.0261 (3)
H29A	1.027474	0.732969	0.769193	0.031*
H29B	0.944159	0.643356	0.682249	0.031*
C75	0.91707 (10)	0.41981 (11)	0.82946 (10)	0.0257 (3)
C24	0.89503 (11)	0.48687 (11)	0.89363 (10)	0.0256 (3)
C33	0.68406 (12)	0.76505 (10)	0.47103 (11)	0.0292 (3)
H33A	0.642985	0.746340	0.493883	0.035*
H33B	0.667985	0.821165	0.462495	0.035*
C19	0.88892 (12)	0.25132 (11)	0.71065 (11)	0.0295 (3)
H19A	0.957906	0.271191	0.730831	0.035*
H19B	0.880648	0.194596	0.719123	0.035*
C43	0.68876 (12)	0.12902 (10)	0.44775 (12)	0.0300 (3)
C22	0.75549 (11)	0.36988 (11)	0.84334 (12)	0.0303 (3)
C25	0.95278 (11)	0.58753 (11)	0.95380 (10)	0.0272 (3)
H25A	0.949583	0.614065	1.014246	0.033*
H25B	1.021393	0.589820	0.971045	0.033*
C21	0.78130 (11)	0.30502 (11)	0.78228 (12)	0.0298 (3)
H21	0.742463	0.243013	0.743704	0.036*
C71	0.65741 (12)	0.14220 (10)	0.06501 (11)	0.0297 (3)
C54	0.68694 (12)	0.66361 (11)	0.15628 (11)	0.0306 (3)
C59	0.98244 (12)	0.83723 (11)	0.68694 (11)	0.0322 (3)
H59	1.048187	0.853819	0.735439	0.039*
C80	0.71531 (12)	0.78152 (11)	0.85337 (12)	0.0321 (3)
C4	1.15918 (11)	0.54468 (13)	0.74673 (11)	0.0339 (3)
H4A	1.143739	0.595854	0.788252	0.051*
H4B	1.227687	0.561387	0.766052	0.051*
H4C	1.145959	0.488240	0.752992	0.051*
C44	0.74743 (12)	0.15230 (11)	0.54463 (12)	0.0310 (3)
H44	0.732022	0.115627	0.570656	0.037*
C60	0.85571 (13)	0.86238 (11)	0.56451 (11)	0.0357 (4)
H60	0.833486	0.896353	0.527934	0.043*
C8	0.26141 (11)	0.51300 (12)	0.35291 (12)	0.0346 (3)
H8A	0.243370	0.548022	0.314833	0.052*
H8B	0.232227	0.529251	0.394643	0.052*
H8C	0.238109	0.446074	0.309616	0.052*
C72	0.75175 (13)	0.15377 (12)	0.06147 (13)	0.0375 (4)
H72A	0.765325	0.213135	0.060332	0.056*
H72B	0.745102	0.102435	0.003340	0.056*
H72C	0.805042	0.153113	0.118494	0.056*
C85	0.66718 (13)	0.34616 (13)	0.85260 (14)	0.0377 (4)
C58	0.95322 (14)	0.88773 (12)	0.63375 (12)	0.0381 (4)
C81	0.68114 (14)	0.76236 (13)	0.91617 (14)	0.0405 (4)
H81A	0.661893	0.694956	0.892955	0.061*
H81B	0.625760	0.789330	0.912818	0.061*
H81C	0.733850	0.790522	0.983006	0.061*
C73	0.57393 (14)	0.13559 (12)	−0.02818 (12)	0.0383 (4)
H73A	0.513348	0.128976	−0.026430	0.057*
H73B	0.569175	0.081329	−0.083198	0.057*
H73C	0.585787	0.192234	−0.034613	0.057*
C74	0.63885 (14)	0.05066 (11)	0.07106 (13)	0.0384 (4)
H74A	0.694912	0.050799	0.126696	0.058*
H74B	0.628474	−0.002223	0.012104	0.058*
H74C	0.581357	0.045209	0.078217	0.058*
C46	0.60178 (14)	0.04393 (12)	0.38002 (14)	0.0393 (4)
C3	1.12314 (13)	0.42447 (14)	0.56870 (14)	0.0425 (4)
H3A	1.109709	0.375234	0.584822	0.064*
H3B	1.192572	0.441492	0.591639	0.064*
H3C	1.087175	0.401972	0.498732	0.064*
C86	0.60950 (14)	0.42111 (16)	0.84784 (17)	0.0483 (5)
H86A	0.649859	0.481581	0.902047	0.073*
H86B	0.551683	0.404848	0.851239	0.073*
H86C	0.590188	0.424663	0.787193	0.073*
C9	0.7958 (4)	1.0374 (3)	0.7807 (2)	0.0452 (6)	0.634 (2)
C10	0.8113 (3)	1.1179 (3)	0.8604 (2)	0.0452 (6)	0.634 (2)
H10	0.763829	1.153268	0.855394	0.054*	0.634 (2)
C11	0.8962 (3)	1.1466 (3)	0.9475 (2)	0.0518 (12)	0.634 (2)
H11	0.906743	1.201591	1.001972	0.062*	0.634 (2)
C12	0.9656 (3)	1.0948 (4)	0.9549 (3)	0.0623 (12)	0.634 (2)
H12	1.023587	1.114426	1.014377	0.075*	0.634 (2)
C13	0.9501 (4)	1.0143 (4)	0.8752 (4)	0.0580 (16)	0.634 (2)
H13	0.997515	0.978936	0.880205	0.070*	0.634 (2)
C14	0.8652 (5)	0.9856 (3)	0.7881 (3)	0.0482 (5)	0.634 (2)
H14	0.854601	0.930611	0.733625	0.058*	0.634 (2)
C82	0.74447 (17)	0.88746 (13)	0.89146 (18)	0.0510 (5)
H82A	0.797681	0.914959	0.958028	0.076*
H82B	0.688973	0.913704	0.889333	0.076*
H82C	0.765385	0.901362	0.851337	0.076*
C83	0.63012 (14)	0.73843 (16)	0.74962 (14)	0.0477 (5)
H83A	0.648624	0.754441	0.709098	0.072*
H83B	0.574177	0.762874	0.749277	0.072*
H83C	0.613315	0.670545	0.724458	0.072*
C61	1.02573 (15)	0.96764 (14)	0.65121 (15)	0.0510 (5)
C87	0.70258 (16)	0.34503 (16)	0.95051 (17)	0.0492 (5)
H87A	0.734962	0.294122	0.951879	0.074*
H87B	0.647214	0.335742	0.959959	0.074*
H87C	0.748109	0.404495	1.002044	0.074*
C7	0.40902 (16)	0.66347 (14)	0.48668 (17)	0.0574 (6)
H7A	0.478705	0.691474	0.527031	0.086*
H7B	0.378667	0.677810	0.527346	0.086*
H7C	0.380847	0.688808	0.440088	0.086*
C47	0.5131 (2)	0.0686 (2)	0.3141 (2)	0.0480 (7)	0.853 (3)
H47A	0.458640	0.013565	0.271957	0.072*	0.853 (3)
H47B	0.529448	0.089025	0.274740	0.072*	0.853 (3)
H47C	0.495178	0.118855	0.353819	0.072*	0.853 (3)
C88	0.59892 (16)	0.25234 (16)	0.7723 (2)	0.0614 (6)
H88A	0.578890	0.251827	0.709725	0.092*
H88B	0.541801	0.242448	0.778977	0.092*
H88C	0.632223	0.202485	0.776530	0.092*
C48	0.5717 (2)	0.00419 (18)	0.43241 (18)	0.0548 (7)	0.853 (3)
H48A	0.623586	−0.020442	0.467014	0.082*	0.853 (3)
H48B	0.512907	−0.046120	0.385907	0.082*	0.853 (3)
H48C	0.558892	0.053262	0.478399	0.082*	0.853 (3)
C55	0.59424 (18)	0.62773 (19)	0.05729 (17)	0.0406 (6)	0.732 (3)
H55A	0.607501	0.645598	0.014865	0.061*	0.732 (3)
H55B	0.542771	0.655154	0.065814	0.061*	0.732 (3)
H55C	0.573707	0.559712	0.028458	0.061*	0.732 (3)
C49	0.6280 (2)	−0.03291 (16)	0.3119 (2)	0.0584 (7)	0.853 (3)
H49A	0.645122	−0.008286	0.275567	0.088*	0.853 (3)
H49B	0.572400	−0.086737	0.267015	0.088*	0.853 (3)
H49C	0.683122	−0.052118	0.350146	0.088*	0.853 (3)
C56	0.76549 (19)	0.6182 (2)	0.1414 (2)	0.0468 (7)	0.732 (3)
H56A	0.745325	0.550709	0.116827	0.070*	0.732 (3)
H56B	0.826004	0.643406	0.202860	0.070*	0.732 (3)
H56C	0.775427	0.631564	0.094865	0.070*	0.732 (3)
C57	0.7200 (3)	0.76866 (18)	0.1928 (2)	0.0583 (10)	0.732 (3)
H57A	0.730452	0.780079	0.145595	0.088*	0.732 (3)
H57B	0.780521	0.793978	0.254297	0.088*	0.732 (3)
H57C	0.670239	0.799114	0.201815	0.088*	0.732 (3)
C1	0.9665 (3)	1.0309 (3)	0.5983 (4)	0.0448 (4)	0.462 (2)
H1A	1.012278	1.086839	0.617655	0.067*	0.462 (2)
H1B	0.918001	1.049156	0.617841	0.067*	0.462 (2)
H1C	0.934434	0.993992	0.528243	0.067*	0.462 (2)
C5	1.0933 (3)	0.9393 (3)	0.6280 (3)	0.0448 (4)	0.462 (2)
H5A	1.062097	0.891521	0.561002	0.067*	0.462 (2)
H5B	1.133705	0.913254	0.670406	0.067*	0.462 (2)
H5C	1.133741	0.992416	0.635754	0.067*	0.462 (2)
C6	1.0680 (3)	1.0455 (3)	0.7622 (3)	0.0448 (4)	0.462 (2)
H6A	1.114166	1.098249	0.776196	0.067*	0.462 (2)
H6B	1.100651	1.017891	0.805780	0.067*	0.462 (2)
H6C	1.014604	1.067362	0.771433	0.067*	0.462 (2)
C1A	1.0462 (3)	0.9250 (2)	0.5577 (3)	0.0448 (4)	0.538 (2)
H1AA	0.985323	0.906915	0.497682	0.067*	0.538 (2)
H1AB	1.072773	0.870315	0.556073	0.067*	0.538 (2)
H1AC	1.092460	0.972715	0.564557	0.067*	0.538 (2)
C6A	0.9933 (3)	1.0477 (2)	0.6590 (3)	0.0448 (4)	0.538 (2)
H6AA	1.042272	1.095060	0.668807	0.067*	0.538 (2)
H6AB	0.981593	1.070891	0.713853	0.067*	0.538 (2)
H6AC	0.933074	1.034012	0.599827	0.067*	0.538 (2)
C5A	1.1307 (3)	0.9847 (2)	0.7351 (3)	0.0448 (4)	0.538 (2)
H5AA	1.174761	1.034096	0.741570	0.067*	0.538 (2)
H5AB	1.153043	0.927200	0.720332	0.067*	0.538 (2)
H5AC	1.129402	1.003579	0.795627	0.067*	0.538 (2)
C55A	0.6753 (7)	0.5783 (5)	0.0708 (5)	0.052 (2)	0.268 (3)
H55D	0.607047	0.544733	0.029730	0.078*	0.268 (3)
H55E	0.713919	0.537642	0.093162	0.078*	0.268 (3)
H55F	0.697393	0.597124	0.033954	0.078*	0.268 (3)
C56A	0.7948 (6)	0.7177 (6)	0.2160 (6)	0.054 (2)	0.268 (3)
H56D	0.812658	0.735132	0.175810	0.081*	0.268 (3)
H56E	0.835533	0.678056	0.237950	0.081*	0.268 (3)
H56F	0.804395	0.774051	0.271872	0.081*	0.268 (3)
C57A	0.6204 (8)	0.7227 (7)	0.1253 (7)	0.065 (3)	0.268 (3)
H57D	0.632370	0.739590	0.081621	0.097*	0.268 (3)
H57E	0.632320	0.779405	0.181939	0.097*	0.268 (3)
H57F	0.553149	0.687688	0.091939	0.097*	0.268 (3)
C45	0.6505 (12)	−0.0381 (9)	0.3890 (13)	0.0584 (7)	0.147 (3)
H45A	0.703100	−0.037088	0.373928	0.088*	0.147 (3)
H45B	0.602304	−0.097624	0.343873	0.088*	0.147 (3)
H45C	0.676628	−0.030849	0.454896	0.088*	0.147 (3)
C2	0.5378 (11)	0.0671 (11)	0.4426 (11)	0.0548 (7)	0.147 (3)
H2A	0.579785	0.075453	0.508225	0.082*	0.147 (3)
H2B	0.481674	0.014910	0.409742	0.082*	0.147 (3)
H2C	0.515829	0.124116	0.445040	0.082*	0.147 (3)
C15	0.5479 (12)	0.0365 (12)	0.2932 (12)	0.051 (4)	0.147 (3)
H15A	0.523057	0.092458	0.297694	0.077*	0.147 (3)
H15B	0.493663	−0.018366	0.255971	0.077*	0.147 (3)
H15C	0.586833	0.030013	0.261217	0.077*	0.147 (3)
C9A	0.7969 (5)	1.1199 (5)	0.8306 (4)	0.0452 (6)	0.366 (2)
H9A	0.747956	1.151732	0.811177	0.054*	0.366 (2)
C10A	0.8718 (5)	1.1591 (5)	0.9253 (4)	0.069 (3)	0.366 (2)
H10A	0.874022	1.217726	0.970614	0.083*	0.366 (2)
C11A	0.9435 (6)	1.1126 (7)	0.9537 (5)	0.0623 (12)	0.366 (2)
H11A	0.994633	1.139411	1.018404	0.075*	0.366 (2)
C12A	0.9402 (7)	1.0269 (7)	0.8874 (7)	0.053 (2)	0.366 (2)
H12A	0.989177	0.995101	0.906760	0.064*	0.366 (2)
C13A	0.8653 (9)	0.9877 (6)	0.7926 (7)	0.0482 (5)	0.366 (2)
H13A	0.863110	0.929105	0.747324	0.058*	0.366 (2)
C14A	0.7937 (7)	1.0342 (6)	0.7643 (4)	0.0452 (6)	0.366 (2)
H14A	0.742500	1.007419	0.699530	0.054*	0.366 (2)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
S1	0.02501 (18)	0.03273 (19)	0.02484 (18)	0.00139 (14)	0.01223 (14)	0.01187 (15)
S5	0.02737 (18)	0.0415 (2)	0.02699 (19)	0.01232 (16)	0.01416 (15)	0.01651 (16)
Cl1	0.0417 (4)	0.0747 (6)	0.0363 (4)	0.0188 (4)	0.0124 (3)	0.0314 (4)
O3	0.0269 (5)	0.0319 (5)	0.0227 (5)	0.0051 (4)	0.0121 (4)	0.0131 (4)
O6	0.0279 (5)	0.0369 (6)	0.0263 (5)	0.0100 (4)	0.0150 (4)	0.0158 (5)
O5	0.0265 (5)	0.0337 (6)	0.0228 (5)	0.0037 (4)	0.0089 (4)	0.0145 (4)
O4	0.0353 (6)	0.0296 (5)	0.0204 (5)	0.0105 (4)	0.0129 (4)	0.0105 (4)
O2	0.0321 (6)	0.0261 (5)	0.0222 (5)	0.0012 (4)	0.0095 (4)	0.0114 (4)
O1S	0.0228 (5)	0.0329 (6)	0.0280 (5)	0.0017 (4)	0.0100 (4)	0.0111 (5)
O1	0.0285 (5)	0.0371 (6)	0.0324 (6)	0.0131 (5)	0.0171 (5)	0.0211 (5)
O2S	0.0328 (6)	0.0666 (9)	0.0329 (6)	0.0113 (6)	0.0206 (5)	0.0151 (6)
C40	0.0238 (7)	0.0222 (6)	0.0221 (7)	0.0004 (5)	0.0086 (6)	0.0108 (6)
C35	0.0232 (7)	0.0278 (7)	0.0207 (7)	0.0074 (5)	0.0098 (6)	0.0131 (6)
C39	0.0257 (7)	0.0212 (6)	0.0196 (7)	0.0007 (5)	0.0104 (6)	0.0076 (5)
C16	0.0273 (7)	0.0220 (6)	0.0250 (7)	0.0089 (5)	0.0129 (6)	0.0124 (6)
C68	0.0276 (7)	0.0214 (6)	0.0223 (7)	−0.0002 (5)	0.0117 (6)	0.0073 (6)
C28	0.0263 (7)	0.0230 (7)	0.0184 (6)	0.0028 (5)	0.0095 (6)	0.0081 (5)
C26	0.0279 (7)	0.0247 (7)	0.0177 (6)	0.0057 (6)	0.0091 (6)	0.0096 (6)
C38	0.0222 (6)	0.0226 (6)	0.0223 (7)	0.0014 (5)	0.0095 (6)	0.0104 (6)
C31	0.0345 (8)	0.0216 (7)	0.0200 (7)	0.0034 (6)	0.0144 (6)	0.0075 (6)
C17	0.0254 (7)	0.0245 (7)	0.0257 (7)	0.0091 (6)	0.0124 (6)	0.0120 (6)
C36	0.0204 (6)	0.0238 (7)	0.0217 (7)	0.0050 (5)	0.0074 (5)	0.0104 (6)
C34	0.0274 (7)	0.0249 (7)	0.0200 (7)	0.0071 (6)	0.0088 (6)	0.0101 (6)
C42	0.0304 (7)	0.0229 (7)	0.0251 (7)	0.0069 (6)	0.0108 (6)	0.0121 (6)
C78	0.0312 (7)	0.0259 (7)	0.0215 (7)	0.0063 (6)	0.0147 (6)	0.0099 (6)
C37	0.0227 (7)	0.0250 (7)	0.0213 (7)	0.0028 (5)	0.0080 (6)	0.0101 (6)
C69	0.0260 (7)	0.0214 (7)	0.0269 (7)	0.0037 (5)	0.0117 (6)	0.0107 (6)
C77	0.0293 (7)	0.0233 (7)	0.0224 (7)	0.0072 (6)	0.0130 (6)	0.0084 (6)
C18	0.0334 (8)	0.0265 (7)	0.0281 (7)	0.0138 (6)	0.0162 (6)	0.0159 (6)
C27	0.0237 (7)	0.0256 (7)	0.0198 (7)	0.0050 (5)	0.0092 (6)	0.0089 (6)
C51	0.0254 (7)	0.0276 (7)	0.0219 (7)	0.0045 (6)	0.0096 (6)	0.0120 (6)
C23	0.0322 (8)	0.0355 (8)	0.0291 (8)	0.0172 (6)	0.0173 (6)	0.0222 (7)
C30	0.0340 (8)	0.0258 (7)	0.0213 (7)	0.0050 (6)	0.0148 (6)	0.0106 (6)
C52	0.0297 (7)	0.0235 (7)	0.0230 (7)	0.0038 (6)	0.0090 (6)	0.0110 (6)
C76	0.0315 (7)	0.0213 (6)	0.0207 (7)	0.0064 (6)	0.0114 (6)	0.0094 (6)
C67	0.0237 (7)	0.0239 (7)	0.0189 (6)	−0.0010 (5)	0.0069 (5)	0.0088 (5)
C50	0.0238 (7)	0.0254 (7)	0.0186 (6)	0.0053 (5)	0.0081 (5)	0.0085 (6)
C32	0.0379 (8)	0.0243 (7)	0.0181 (7)	0.0052 (6)	0.0118 (6)	0.0075 (6)
C41	0.0263 (7)	0.0257 (7)	0.0223 (7)	0.0037 (6)	0.0087 (6)	0.0121 (6)
C20	0.0304 (7)	0.0329 (8)	0.0239 (7)	0.0144 (6)	0.0127 (6)	0.0197 (6)
C29	0.0286 (7)	0.0281 (7)	0.0239 (7)	0.0062 (6)	0.0139 (6)	0.0126 (6)
C75	0.0250 (7)	0.0356 (8)	0.0239 (7)	0.0127 (6)	0.0112 (6)	0.0207 (6)
C24	0.0279 (7)	0.0328 (7)	0.0222 (7)	0.0129 (6)	0.0110 (6)	0.0191 (6)
C33	0.0388 (8)	0.0248 (7)	0.0221 (7)	0.0100 (6)	0.0130 (6)	0.0106 (6)
C19	0.0362 (8)	0.0316 (8)	0.0294 (8)	0.0151 (6)	0.0170 (7)	0.0200 (7)
C43	0.0357 (8)	0.0221 (7)	0.0327 (8)	0.0072 (6)	0.0159 (7)	0.0136 (6)
C22	0.0299 (8)	0.0383 (8)	0.0351 (8)	0.0145 (6)	0.0171 (7)	0.0261 (7)
C25	0.0303 (7)	0.0336 (8)	0.0199 (7)	0.0107 (6)	0.0113 (6)	0.0149 (6)
C21	0.0321 (8)	0.0315 (8)	0.0315 (8)	0.0112 (6)	0.0141 (7)	0.0209 (7)
C71	0.0353 (8)	0.0226 (7)	0.0253 (7)	0.0018 (6)	0.0145 (7)	0.0059 (6)
C54	0.0360 (8)	0.0289 (8)	0.0259 (8)	0.0016 (6)	0.0146 (7)	0.0123 (6)
C59	0.0349 (8)	0.0330 (8)	0.0253 (8)	0.0006 (6)	0.0122 (7)	0.0134 (6)
C80	0.0377 (8)	0.0310 (8)	0.0362 (9)	0.0154 (7)	0.0226 (7)	0.0174 (7)
C4	0.0236 (7)	0.0480 (10)	0.0266 (8)	0.0050 (7)	0.0112 (6)	0.0149 (7)
C44	0.0418 (9)	0.0251 (7)	0.0345 (8)	0.0112 (6)	0.0208 (7)	0.0185 (7)
C60	0.0500 (10)	0.0293 (8)	0.0239 (8)	0.0017 (7)	0.0128 (7)	0.0151 (6)
C8	0.0279 (8)	0.0403 (9)	0.0345 (9)	0.0090 (7)	0.0141 (7)	0.0170 (7)
C72	0.0443 (10)	0.0322 (8)	0.0345 (9)	0.0056 (7)	0.0240 (8)	0.0084 (7)
C85	0.0359 (9)	0.0426 (9)	0.0521 (11)	0.0156 (7)	0.0270 (8)	0.0306 (9)
C58	0.0472 (10)	0.0335 (8)	0.0287 (8)	−0.0038 (7)	0.0144 (7)	0.0154 (7)
C81	0.0412 (9)	0.0457 (10)	0.0503 (11)	0.0190 (8)	0.0309 (9)	0.0255 (9)
C73	0.0461 (10)	0.0319 (8)	0.0225 (8)	0.0030 (7)	0.0122 (7)	0.0046 (6)
C74	0.0512 (10)	0.0222 (7)	0.0346 (9)	0.0007 (7)	0.0209 (8)	0.0066 (7)
C46	0.0452 (10)	0.0259 (8)	0.0421 (10)	−0.0003 (7)	0.0187 (8)	0.0148 (7)
C3	0.0367 (9)	0.0483 (10)	0.0374 (9)	0.0123 (8)	0.0215 (8)	0.0102 (8)
C86	0.0366 (9)	0.0657 (13)	0.0732 (14)	0.0273 (9)	0.0337 (10)	0.0502 (12)
C9	0.0674 (12)	0.0430 (8)	0.0468 (15)	0.0153 (8)	0.0356 (13)	0.0309 (11)
C10	0.0674 (12)	0.0430 (8)	0.0468 (15)	0.0153 (8)	0.0356 (13)	0.0309 (11)
C11	0.049 (3)	0.037 (2)	0.055 (2)	0.0065 (18)	0.031 (2)	0.0008 (18)
C12	0.045 (2)	0.061 (3)	0.0480 (14)	−0.0006 (17)	0.0296 (16)	−0.0128 (15)
C13	0.059 (3)	0.058 (3)	0.0276 (19)	0.015 (2)	0.019 (2)	−0.0052 (19)
C14	0.0720 (14)	0.0305 (9)	0.0354 (10)	0.0106 (9)	0.0259 (10)	0.0091 (8)
C82	0.0681 (13)	0.0336 (9)	0.0761 (15)	0.0258 (9)	0.0529 (12)	0.0263 (10)
C83	0.0405 (10)	0.0652 (13)	0.0431 (10)	0.0289 (9)	0.0212 (9)	0.0276 (10)
C61	0.0500 (11)	0.0501 (11)	0.0457 (11)	−0.0104 (9)	0.0090 (9)	0.0332 (9)
C87	0.0589 (12)	0.0619 (12)	0.0708 (14)	0.0324 (10)	0.0473 (11)	0.0512 (11)
C7	0.0505 (12)	0.0421 (11)	0.0613 (14)	−0.0025 (9)	0.0326 (11)	0.0012 (10)
C47	0.0376 (14)	0.0411 (14)	0.0505 (16)	−0.0049 (11)	0.0091 (11)	0.0223 (12)
C88	0.0468 (12)	0.0569 (13)	0.0835 (17)	0.0029 (10)	0.0394 (12)	0.0259 (12)
C48	0.0574 (15)	0.0486 (14)	0.0465 (13)	−0.0135 (11)	0.0157 (11)	0.0236 (11)
C55	0.0402 (13)	0.0557 (15)	0.0269 (12)	0.0040 (11)	0.0122 (10)	0.0248 (11)
C49	0.0629 (16)	0.0284 (10)	0.0642 (17)	−0.0014 (10)	0.0322 (14)	0.0020 (11)
C56	0.0402 (14)	0.0725 (19)	0.0440 (15)	0.0136 (13)	0.0257 (12)	0.0354 (14)
C57	0.101 (3)	0.0354 (14)	0.0401 (15)	−0.0080 (15)	0.0392 (17)	0.0146 (12)
C1	0.0444 (9)	0.0402 (8)	0.0602 (10)	0.0092 (7)	0.0252 (8)	0.0328 (9)
C5	0.0444 (9)	0.0402 (8)	0.0602 (10)	0.0092 (7)	0.0252 (8)	0.0328 (9)
C6	0.0444 (9)	0.0402 (8)	0.0602 (10)	0.0092 (7)	0.0252 (8)	0.0328 (9)
C1A	0.0444 (9)	0.0402 (8)	0.0602 (10)	0.0092 (7)	0.0252 (8)	0.0328 (9)
C6A	0.0444 (9)	0.0402 (8)	0.0602 (10)	0.0092 (7)	0.0252 (8)	0.0328 (9)
C5A	0.0444 (9)	0.0402 (8)	0.0602 (10)	0.0092 (7)	0.0252 (8)	0.0328 (9)
C55A	0.083 (6)	0.038 (4)	0.044 (4)	0.001 (4)	0.046 (4)	0.012 (3)
C56A	0.054 (5)	0.061 (5)	0.052 (5)	−0.005 (4)	0.030 (4)	0.027 (4)
C57A	0.100 (7)	0.086 (7)	0.072 (6)	0.058 (6)	0.065 (6)	0.065 (6)
C45	0.0629 (16)	0.0284 (10)	0.0642 (17)	−0.0014 (10)	0.0322 (14)	0.0020 (11)
C2	0.0574 (15)	0.0486 (14)	0.0465 (13)	−0.0135 (11)	0.0157 (11)	0.0236 (11)
C15	0.039 (8)	0.040 (8)	0.041 (8)	−0.023 (7)	−0.009 (6)	0.022 (7)
C9A	0.0674 (12)	0.0430 (8)	0.0468 (15)	0.0153 (8)	0.0356 (13)	0.0309 (11)
C10A	0.043 (4)	0.036 (4)	0.098 (7)	0.011 (3)	0.030 (5)	0.008 (4)
C11A	0.045 (2)	0.061 (3)	0.0480 (14)	−0.0006 (17)	0.0296 (16)	−0.0128 (15)
C12A	0.078 (5)	0.037 (4)	0.057 (5)	0.026 (4)	0.045 (5)	0.018 (4)
C13A	0.0720 (14)	0.0305 (9)	0.0354 (10)	0.0106 (9)	0.0259 (10)	0.0091 (8)
C14A	0.0674 (12)	0.0430 (8)	0.0468 (15)	0.0153 (8)	0.0356 (13)	0.0309 (11)

Geometric parameters (Å, º)

S1—O1S	1.5108 (11)	C58—C61	1.539 (2)
S1—C4	1.7803 (16)	C81—H81A	0.9800
S1—C3	1.7804 (18)	C81—H81B	0.9800
S5—O2S	1.5160 (12)	C81—H81C	0.9800
S5—C8	1.7713 (16)	C73—H73A	0.9800
S5—C7	1.769 (2)	C73—H73B	0.9800
Cl1—C9	1.707 (4)	C73—H73C	0.9800
O3—H3	0.8400	C74—H74A	0.9800
O3—C35	1.3898 (17)	C74—H74B	0.9800
O6—H6	0.8400	C74—H74C	0.9800
O6—C75	1.3906 (18)	C46—C47	1.551 (3)
O5—H5	0.8400	C46—C48	1.506 (3)
O5—C17	1.3791 (18)	C46—C49	1.556 (3)
O4—H4	0.8400	C46—C45	1.571 (16)
O4—C39	1.3706 (17)	C46—C2	1.739 (17)
O2—H2	0.8400	C46—C15	1.312 (15)
O2—C31	1.3682 (18)	C3—H3A	0.9800
O1—H1	0.8400	C3—H3B	0.9800
O1—C27	1.3742 (18)	C3—H3C	0.9800
C40—C39	1.400 (2)	C86—H86A	0.9800
C40—C69	1.389 (2)	C86—H86B	0.9800
C40—C41	1.5116 (19)	C86—H86C	0.9800
C35—C36	1.397 (2)	C9—C10	1.3900
C35—C34	1.393 (2)	C9—C14	1.3900
C39—C38	1.400 (2)	C10—H10	0.9500
C16—C17	1.400 (2)	C10—C11	1.3900
C16—C42	1.393 (2)	C11—H11	0.9500
C16—C41	1.5191 (19)	C11—C12	1.3900
C68—C69	1.395 (2)	C12—H12	0.9500
C68—C67	1.392 (2)	C12—C13	1.3900
C68—C71	1.534 (2)	C13—H13	0.9500
C28—C27	1.399 (2)	C13—C14	1.3900
C28—C76	1.389 (2)	C14—H14	0.9500
C28—C29	1.5218 (19)	C82—H82A	0.9800
C26—C78	1.398 (2)	C82—H82B	0.9800
C26—C27	1.390 (2)	C82—H82C	0.9800
C26—C25	1.5166 (19)	C83—H83A	0.9800
C38—C37	1.516 (2)	C83—H83B	0.9800
C38—C67	1.401 (2)	C83—H83C	0.9800
C31—C30	1.399 (2)	C61—C1	1.663 (4)
C31—C32	1.399 (2)	C61—C5	1.337 (5)
C17—C18	1.398 (2)	C61—C6	1.629 (5)
C36—C37	1.5247 (19)	C61—C1A	1.677 (4)
C36—C50	1.395 (2)	C61—C6A	1.377 (4)
C34—C52	1.394 (2)	C61—C5A	1.578 (4)
C34—C33	1.519 (2)	C87—H87A	0.9800
C42—H42	0.9500	C87—H87B	0.9800
C42—C43	1.397 (2)	C87—H87C	0.9800
C78—H78	0.9500	C7—H7A	0.9800
C78—C77	1.390 (2)	C7—H7B	0.9800
C37—H37A	0.9900	C7—H7C	0.9800
C37—H37B	0.9900	C47—H47A	0.9800
C69—H69	0.9500	C47—H47B	0.9800
C77—C76	1.405 (2)	C47—H47C	0.9800
C77—C80	1.538 (2)	C88—H88A	0.9800
C18—C19	1.516 (2)	C88—H88B	0.9800
C18—C44	1.394 (2)	C88—H88C	0.9800
C51—C52	1.393 (2)	C48—H48A	0.9800
C51—C50	1.400 (2)	C48—H48B	0.9800
C51—C54	1.536 (2)	C48—H48C	0.9800
C23—H23	0.9500	C55—H55A	0.9800
C23—C24	1.390 (2)	C55—H55B	0.9800
C23—C22	1.395 (2)	C55—H55C	0.9800
C30—C29	1.502 (2)	C49—H49A	0.9800
C30—C59	1.391 (2)	C49—H49B	0.9800
C52—H52	0.9500	C49—H49C	0.9800
C76—H76	0.9500	C56—H56A	0.9800
C67—H67	0.9500	C56—H56B	0.9800
C50—H50	0.9500	C56—H56C	0.9800
C32—C33	1.520 (2)	C57—H57A	0.9800
C32—C60	1.394 (2)	C57—H57B	0.9800
C41—H41A	0.9900	C57—H57C	0.9800
C41—H41B	0.9900	C1—H1A	0.9800
C20—C75	1.390 (2)	C1—H1B	0.9800
C20—C19	1.523 (2)	C1—H1C	0.9800
C20—C21	1.401 (2)	C5—H5A	0.9800
C29—H29A	0.9900	C5—H5B	0.9800
C29—H29B	0.9900	C5—H5C	0.9800
C75—C24	1.397 (2)	C6—H6A	0.9800
C24—C25	1.518 (2)	C6—H6B	0.9800
C33—H33A	0.9900	C6—H6C	0.9800
C33—H33B	0.9900	C1A—H1AA	0.9800
C19—H19A	0.9900	C1A—H1AB	0.9800
C19—H19B	0.9900	C1A—H1AC	0.9800
C43—C44	1.390 (2)	C6A—H6AA	0.9800
C43—C46	1.539 (2)	C6A—H6AB	0.9800
C22—C21	1.386 (2)	C6A—H6AC	0.9800
C22—C85	1.534 (2)	C5A—H5AA	0.9800
C25—H25A	0.9900	C5A—H5AB	0.9800
C25—H25B	0.9900	C5A—H5AC	0.9800
C21—H21	0.9500	C55A—H55D	0.9800
C71—C72	1.535 (2)	C55A—H55E	0.9800
C71—C73	1.529 (2)	C55A—H55F	0.9800
C71—C74	1.541 (2)	C56A—H56D	0.9800
C54—C55	1.547 (3)	C56A—H56E	0.9800
C54—C56	1.531 (3)	C56A—H56F	0.9800
C54—C57	1.532 (3)	C57A—H57D	0.9800
C54—C55A	1.507 (7)	C57A—H57E	0.9800
C54—C56A	1.554 (7)	C57A—H57F	0.9800
C54—C57A	1.501 (8)	C45—H45A	0.9800
C59—H59	0.9500	C45—H45B	0.9800
C59—C58	1.393 (2)	C45—H45C	0.9800
C80—C81	1.529 (2)	C2—H2A	0.9800
C80—C82	1.535 (2)	C2—H2B	0.9800
C80—C83	1.539 (3)	C2—H2C	0.9800
C4—H4A	0.9800	C15—H15A	0.9800
C4—H4B	0.9800	C15—H15B	0.9800
C4—H4C	0.9800	C15—H15C	0.9800
C44—H44	0.9500	C9A—H9A	0.9500
C60—H60	0.9500	C9A—C10A	1.3900
C60—C58	1.395 (3)	C9A—C14A	1.3900
C8—H8A	0.9800	C10A—H10A	0.9500
C8—H8B	0.9800	C10A—C11A	1.3900
C8—H8C	0.9800	C11A—H11A	0.9500
C72—H72A	0.9800	C11A—C12A	1.3900
C72—H72B	0.9800	C12A—H12A	0.9500
C72—H72C	0.9800	C12A—C13A	1.3900
C85—C86	1.538 (2)	C13A—H13A	0.9500
C85—C87	1.538 (3)	C13A—C14A	1.3900
C85—C88	1.526 (3)	C14A—H14A	0.9500
O1S—S1—C4	106.36 (7)	C71—C74—H74A	109.5
O1S—S1—C3	106.08 (8)	C71—C74—H74B	109.5
C4—S1—C3	98.81 (9)	C71—C74—H74C	109.5
O2S—S5—C8	104.98 (8)	H74A—C74—H74B	109.5
O2S—S5—C7	105.63 (10)	H74A—C74—H74C	109.5
C7—S5—C8	98.91 (10)	H74B—C74—H74C	109.5
C35—O3—H3	109.5	C43—C46—C47	110.98 (15)
C75—O6—H6	109.5	C43—C46—C49	108.75 (16)
C17—O5—H5	109.5	C43—C46—C45	102.0 (6)
C39—O4—H4	109.5	C43—C46—C2	100.3 (5)
C31—O2—H2	109.5	C47—C46—C49	106.2 (2)
C27—O1—H1	109.5	C48—C46—C43	113.40 (16)
C39—C40—C41	120.50 (13)	C48—C46—C47	108.2 (2)
C69—C40—C39	118.60 (13)	C48—C46—C49	109.04 (19)
C69—C40—C41	120.87 (13)	C45—C46—C2	109.8 (8)
O3—C35—C36	119.88 (13)	C15—C46—C43	115.2 (6)
O3—C35—C34	118.96 (13)	C15—C46—C45	117.6 (11)
C34—C35—C36	121.10 (13)	C15—C46—C2	110.3 (11)
O4—C39—C40	116.25 (12)	S1—C3—H3A	109.5
O4—C39—C38	123.13 (13)	S1—C3—H3B	109.5
C38—C39—C40	120.62 (13)	S1—C3—H3C	109.5
C17—C16—C41	120.31 (13)	H3A—C3—H3B	109.5
C42—C16—C17	118.17 (13)	H3A—C3—H3C	109.5
C42—C16—C41	121.48 (13)	H3B—C3—H3C	109.5
C69—C68—C71	119.69 (13)	C85—C86—H86A	109.5
C67—C68—C69	116.98 (13)	C85—C86—H86B	109.5
C67—C68—C71	123.33 (13)	C85—C86—H86C	109.5
C27—C28—C29	116.25 (13)	H86A—C86—H86B	109.5
C76—C28—C27	118.46 (13)	H86A—C86—H86C	109.5
C76—C28—C29	125.17 (13)	H86B—C86—H86C	109.5
C78—C26—C25	120.55 (13)	C10—C9—Cl1	124.4 (3)
C27—C26—C78	118.38 (13)	C10—C9—C14	120.0
C27—C26—C25	121.02 (13)	C14—C9—Cl1	115.2 (3)
C39—C38—C37	122.07 (13)	C9—C10—H10	120.0
C39—C38—C67	118.35 (13)	C11—C10—C9	120.0
C67—C38—C37	119.58 (13)	C11—C10—H10	120.0
O2—C31—C30	116.41 (13)	C10—C11—H11	120.0
O2—C31—C32	123.10 (14)	C10—C11—C12	120.0
C30—C31—C32	120.48 (14)	C12—C11—H11	120.0
O5—C17—C16	122.89 (13)	C11—C12—H12	120.0
O5—C17—C18	116.35 (13)	C13—C12—C11	120.0
C18—C17—C16	120.75 (14)	C13—C12—H12	120.0
C35—C36—C37	120.68 (13)	C12—C13—H13	120.0
C50—C36—C35	118.30 (13)	C12—C13—C14	120.0
C50—C36—C37	120.92 (13)	C14—C13—H13	120.0
C35—C34—C52	118.54 (13)	C9—C14—H14	120.0
C35—C34—C33	122.06 (13)	C13—C14—C9	120.0
C52—C34—C33	119.39 (13)	C13—C14—H14	120.0
C16—C42—H42	118.6	C80—C82—H82A	109.5
C16—C42—C43	122.81 (14)	C80—C82—H82B	109.5
C43—C42—H42	118.6	C80—C82—H82C	109.5
C26—C78—H78	118.8	H82A—C82—H82B	109.5
C77—C78—C26	122.32 (14)	H82A—C82—H82C	109.5
C77—C78—H78	118.8	H82B—C82—H82C	109.5
C38—C37—C36	115.24 (11)	C80—C83—H83A	109.5
C38—C37—H37A	108.5	C80—C83—H83B	109.5
C38—C37—H37B	108.5	C80—C83—H83C	109.5
C36—C37—H37A	108.5	H83A—C83—H83B	109.5
C36—C37—H37B	108.5	H83A—C83—H83C	109.5
H37A—C37—H37B	107.5	H83B—C83—H83C	109.5
C40—C69—C68	122.75 (14)	C58—C61—C1	109.8 (2)
C40—C69—H69	118.6	C58—C61—C6	106.80 (19)
C68—C69—H69	118.6	C58—C61—C1A	105.29 (18)
C78—C77—C76	117.38 (13)	C58—C61—C5A	112.44 (17)
C78—C77—C80	122.65 (13)	C5—C61—C58	113.5 (2)
C76—C77—C80	119.93 (13)	C5—C61—C1	113.4 (3)
C17—C18—C19	120.75 (14)	C5—C61—C6	114.6 (3)
C44—C18—C17	118.84 (14)	C6—C61—C1	97.4 (3)
C44—C18—C19	120.40 (14)	C6A—C61—C58	113.8 (2)
O1—C27—C28	116.68 (13)	C6A—C61—C1A	111.2 (2)
O1—C27—C26	121.96 (13)	C6A—C61—C5A	113.7 (3)
C26—C27—C28	121.34 (13)	C5A—C61—C1A	99.2 (2)
C52—C51—C50	116.94 (13)	C85—C87—H87A	109.5
C52—C51—C54	121.28 (13)	C85—C87—H87B	109.5
C50—C51—C54	121.75 (13)	C85—C87—H87C	109.5
C24—C23—H23	118.5	H87A—C87—H87B	109.5
C24—C23—C22	122.95 (15)	H87A—C87—H87C	109.5
C22—C23—H23	118.5	H87B—C87—H87C	109.5
C31—C30—C29	121.08 (13)	S5—C7—H7A	109.5
C59—C30—C31	118.63 (14)	S5—C7—H7B	109.5
C59—C30—C29	120.17 (14)	S5—C7—H7C	109.5
C34—C52—H52	118.7	H7A—C7—H7B	109.5
C51—C52—C34	122.60 (14)	H7A—C7—H7C	109.5
C51—C52—H52	118.7	H7B—C7—H7C	109.5
C28—C76—C77	122.09 (13)	C46—C47—H47A	109.5
C28—C76—H76	119.0	C46—C47—H47B	109.5
C77—C76—H76	119.0	C46—C47—H47C	109.5
C68—C67—C38	122.48 (13)	H47A—C47—H47B	109.5
C68—C67—H67	118.8	H47A—C47—H47C	109.5
C38—C67—H67	118.8	H47B—C47—H47C	109.5
C36—C50—C51	122.50 (13)	C85—C88—H88A	109.5
C36—C50—H50	118.7	C85—C88—H88B	109.5
C51—C50—H50	118.7	C85—C88—H88C	109.5
C31—C32—C33	121.06 (14)	H88A—C88—H88B	109.5
C60—C32—C31	118.58 (15)	H88A—C88—H88C	109.5
C60—C32—C33	120.36 (14)	H88B—C88—H88C	109.5
C40—C41—C16	115.78 (12)	C46—C48—H48A	109.5
C40—C41—H41A	108.3	C46—C48—H48B	109.5
C40—C41—H41B	108.3	C46—C48—H48C	109.5
C16—C41—H41A	108.3	H48A—C48—H48B	109.5
C16—C41—H41B	108.3	H48A—C48—H48C	109.5
H41A—C41—H41B	107.4	H48B—C48—H48C	109.5
C75—C20—C19	122.81 (14)	C54—C55—H55A	109.5
C75—C20—C21	118.59 (14)	C54—C55—H55B	109.5
C21—C20—C19	118.60 (14)	C54—C55—H55C	109.5
C28—C29—H29A	107.8	H55A—C55—H55B	109.5
C28—C29—H29B	107.8	H55A—C55—H55C	109.5
C30—C29—C28	117.84 (13)	H55B—C55—H55C	109.5
C30—C29—H29A	107.8	C46—C49—H49A	109.5
C30—C29—H29B	107.8	C46—C49—H49B	109.5
H29A—C29—H29B	107.2	C46—C49—H49C	109.5
O6—C75—C24	118.25 (14)	H49A—C49—H49B	109.5
C20—C75—O6	120.57 (13)	H49A—C49—H49C	109.5
C20—C75—C24	121.16 (14)	H49B—C49—H49C	109.5
C23—C24—C75	117.92 (14)	C54—C56—H56A	109.5
C23—C24—C25	119.41 (14)	C54—C56—H56B	109.5
C75—C24—C25	122.63 (14)	C54—C56—H56C	109.5
C34—C33—C32	112.62 (13)	H56A—C56—H56B	109.5
C34—C33—H33A	109.1	H56A—C56—H56C	109.5
C34—C33—H33B	109.1	H56B—C56—H56C	109.5
C32—C33—H33A	109.1	C54—C57—H57A	109.5
C32—C33—H33B	109.1	C54—C57—H57B	109.5
H33A—C33—H33B	107.8	C54—C57—H57C	109.5
C18—C19—C20	113.27 (12)	H57A—C57—H57B	109.5
C18—C19—H19A	108.9	H57A—C57—H57C	109.5
C18—C19—H19B	108.9	H57B—C57—H57C	109.5
C20—C19—H19A	108.9	C61—C1—H1A	109.5
C20—C19—H19B	108.9	C61—C1—H1B	109.5
H19A—C19—H19B	107.7	C61—C1—H1C	109.5
C42—C43—C46	120.31 (14)	H1A—C1—H1B	109.5
C44—C43—C42	117.12 (14)	H1A—C1—H1C	109.5
C44—C43—C46	122.52 (14)	H1B—C1—H1C	109.5
C23—C22—C85	119.76 (15)	C61—C5—H5A	109.5
C21—C22—C23	117.18 (14)	C61—C5—H5B	109.5
C21—C22—C85	123.04 (15)	C61—C5—H5C	109.5
C26—C25—C24	111.90 (12)	H5A—C5—H5B	109.5
C26—C25—H25A	109.2	H5A—C5—H5C	109.5
C26—C25—H25B	109.2	H5B—C5—H5C	109.5
C24—C25—H25A	109.2	C61—C6—H6A	109.5
C24—C25—H25B	109.2	C61—C6—H6B	109.5
H25A—C25—H25B	107.9	C61—C6—H6C	109.5
C20—C21—H21	119.0	H6A—C6—H6B	109.5
C22—C21—C20	122.06 (15)	H6A—C6—H6C	109.5
C22—C21—H21	119.0	H6B—C6—H6C	109.5
C68—C71—C72	109.84 (12)	C61—C1A—H1AA	109.5
C68—C71—C74	108.54 (13)	C61—C1A—H1AB	109.5
C72—C71—C74	109.12 (14)	C61—C1A—H1AC	109.5
C73—C71—C68	112.31 (13)	H1AA—C1A—H1AB	109.5
C73—C71—C72	108.70 (14)	H1AA—C1A—H1AC	109.5
C73—C71—C74	108.27 (13)	H1AB—C1A—H1AC	109.5
C51—C54—C55	109.60 (14)	C61—C6A—H6AA	109.5
C51—C54—C56A	106.0 (3)	C61—C6A—H6AB	109.5
C56—C54—C51	110.52 (15)	C61—C6A—H6AC	109.5
C56—C54—C55	108.49 (18)	H6AA—C6A—H6AB	109.5
C56—C54—C57	108.0 (2)	H6AA—C6A—H6AC	109.5
C57—C54—C51	113.40 (15)	H6AB—C6A—H6AC	109.5
C57—C54—C55	106.66 (19)	C61—C5A—H5AA	109.5
C55A—C54—C51	112.2 (3)	C61—C5A—H5AB	109.5
C55A—C54—C56A	107.7 (5)	C61—C5A—H5AC	109.5
C57A—C54—C51	107.6 (3)	H5AA—C5A—H5AB	109.5
C57A—C54—C55A	111.3 (5)	H5AA—C5A—H5AC	109.5
C57A—C54—C56A	112.0 (6)	H5AB—C5A—H5AC	109.5
C30—C59—H59	118.6	C54—C55A—H55D	109.5
C30—C59—C58	122.76 (16)	C54—C55A—H55E	109.5
C58—C59—H59	118.6	C54—C55A—H55F	109.5
C77—C80—C83	108.88 (13)	H55D—C55A—H55E	109.5
C81—C80—C77	112.21 (13)	H55D—C55A—H55F	109.5
C81—C80—C82	108.07 (14)	H55E—C55A—H55F	109.5
C81—C80—C83	108.02 (15)	C54—C56A—H56D	109.5
C82—C80—C77	110.05 (14)	C54—C56A—H56E	109.5
C82—C80—C83	109.56 (16)	C54—C56A—H56F	109.5
S1—C4—H4A	109.5	H56D—C56A—H56E	109.5
S1—C4—H4B	109.5	H56D—C56A—H56F	109.5
S1—C4—H4C	109.5	H56E—C56A—H56F	109.5
H4A—C4—H4B	109.5	C54—C57A—H57D	109.5
H4A—C4—H4C	109.5	C54—C57A—H57E	109.5
H4B—C4—H4C	109.5	C54—C57A—H57F	109.5
C18—C44—H44	118.8	H57D—C57A—H57E	109.5
C43—C44—C18	122.32 (14)	H57D—C57A—H57F	109.5
C43—C44—H44	118.8	H57E—C57A—H57F	109.5
C32—C60—H60	118.7	C46—C45—H45A	109.5
C32—C60—C58	122.60 (15)	C46—C45—H45B	109.5
C58—C60—H60	118.7	C46—C45—H45C	109.5
S5—C8—H8A	109.5	H45A—C45—H45B	109.5
S5—C8—H8B	109.5	H45A—C45—H45C	109.5
S5—C8—H8C	109.5	H45B—C45—H45C	109.5
H8A—C8—H8B	109.5	C46—C2—H2A	109.5
H8A—C8—H8C	109.5	C46—C2—H2B	109.5
H8B—C8—H8C	109.5	C46—C2—H2C	109.5
C71—C72—H72A	109.5	H2A—C2—H2B	109.5
C71—C72—H72B	109.5	H2A—C2—H2C	109.5
C71—C72—H72C	109.5	H2B—C2—H2C	109.5
H72A—C72—H72B	109.5	C46—C15—H15A	109.5
H72A—C72—H72C	109.5	C46—C15—H15B	109.5
H72B—C72—H72C	109.5	C46—C15—H15C	109.5
C22—C85—C86	109.31 (14)	H15A—C15—H15B	109.5
C22—C85—C87	108.64 (15)	H15A—C15—H15C	109.5
C86—C85—C87	109.23 (16)	H15B—C15—H15C	109.5
C88—C85—C22	112.71 (16)	C10A—C9A—H9A	120.0
C88—C85—C86	107.53 (17)	C10A—C9A—C14A	120.0
C88—C85—C87	109.37 (17)	C14A—C9A—H9A	120.0
C59—C58—C60	116.86 (15)	C9A—C10A—H10A	120.0
C59—C58—C61	121.12 (16)	C11A—C10A—C9A	120.0
C60—C58—C61	122.02 (15)	C11A—C10A—H10A	120.0
C80—C81—H81A	109.5	C10A—C11A—H11A	120.0
C80—C81—H81B	109.5	C12A—C11A—C10A	120.0
C80—C81—H81C	109.5	C12A—C11A—H11A	120.0
H81A—C81—H81B	109.5	C11A—C12A—H12A	120.0
H81A—C81—H81C	109.5	C13A—C12A—C11A	120.0
H81B—C81—H81C	109.5	C13A—C12A—H12A	120.0
C71—C73—H73A	109.5	C12A—C13A—H13A	120.0
C71—C73—H73B	109.5	C12A—C13A—C14A	120.0
C71—C73—H73C	109.5	C14A—C13A—H13A	120.0
H73A—C73—H73B	109.5	C9A—C14A—H14A	120.0
H73A—C73—H73C	109.5	C13A—C14A—C9A	120.0
H73B—C73—H73C	109.5	C13A—C14A—H14A	120.0
Cl1—C9—C10—C11	−172.4 (5)	C76—C77—C80—C81	179.61 (14)
Cl1—C9—C14—C13	173.1 (4)	C76—C77—C80—C82	−60.0 (2)
O3—C35—C36—C37	7.7 (2)	C76—C77—C80—C83	60.08 (19)
O3—C35—C36—C50	−175.82 (12)	C67—C68—C69—C40	3.7 (2)
O3—C35—C34—C52	176.66 (13)	C67—C68—C71—C72	118.24 (16)
O3—C35—C34—C33	−2.2 (2)	C67—C68—C71—C73	−2.9 (2)
O6—C75—C24—C23	179.49 (12)	C67—C68—C71—C74	−122.53 (16)
O6—C75—C24—C25	1.5 (2)	C67—C38—C37—C36	−110.05 (15)
O5—C17—C18—C19	2.3 (2)	C50—C36—C37—C38	80.85 (17)
O5—C17—C18—C44	−178.92 (13)	C50—C51—C52—C34	0.0 (2)
O4—C39—C38—C37	3.7 (2)	C50—C51—C54—C55	54.2 (2)
O4—C39—C38—C67	−175.92 (13)	C50—C51—C54—C56	−65.3 (2)
O2—C31—C30—C29	1.3 (2)	C50—C51—C54—C57	173.3 (2)
O2—C31—C30—C59	177.30 (14)	C50—C51—C54—C55A	−9.6 (4)
O2—C31—C32—C33	2.1 (2)	C50—C51—C54—C56A	−126.9 (4)
O2—C31—C32—C60	−177.23 (14)	C50—C51—C54—C57A	113.1 (5)
C40—C39—C38—C37	−175.54 (13)	C32—C31—C30—C29	−179.25 (14)
C40—C39—C38—C67	4.8 (2)	C32—C31—C30—C59	−3.2 (2)
C35—C36—C37—C38	−102.72 (16)	C32—C60—C58—C59	−1.1 (3)
C35—C36—C50—C51	−1.5 (2)	C32—C60—C58—C61	178.93 (18)
C35—C34—C52—C51	−0.2 (2)	C41—C40—C39—O4	−4.93 (19)
C35—C34—C33—C32	97.89 (17)	C41—C40—C39—C38	174.40 (13)
C39—C40—C69—C68	−0.8 (2)	C41—C40—C69—C68	−178.74 (13)
C39—C40—C41—C16	92.39 (16)	C41—C16—C17—O5	1.0 (2)
C39—C38—C37—C36	70.29 (17)	C41—C16—C17—C18	−177.52 (13)
C39—C38—C67—C68	−1.8 (2)	C41—C16—C42—C43	177.86 (14)
C16—C17—C18—C19	−179.11 (13)	C20—C75—C24—C23	−2.3 (2)
C16—C17—C18—C44	−0.3 (2)	C20—C75—C24—C25	179.73 (13)
C16—C42—C43—C44	−0.4 (2)	C29—C28—C27—O1	6.79 (19)
C16—C42—C43—C46	−177.98 (15)	C29—C28—C27—C26	−174.53 (13)
C26—C78—C77—C76	0.7 (2)	C29—C28—C76—C77	173.93 (14)
C26—C78—C77—C80	178.22 (14)	C29—C30—C59—C58	176.98 (16)
C31—C30—C29—C28	−65.20 (19)	C75—C20—C19—C18	−101.35 (17)
C31—C30—C59—C58	0.9 (2)	C75—C20—C21—C22	−2.6 (2)
C31—C32—C33—C34	−83.42 (18)	C75—C24—C25—C26	87.67 (17)
C31—C32—C60—C58	−1.1 (3)	C24—C23—C22—C21	2.7 (2)
C17—C16—C42—C43	0.2 (2)	C24—C23—C22—C85	−178.61 (14)
C17—C16—C41—C40	−165.70 (13)	C33—C34—C52—C51	178.72 (14)
C17—C18—C19—C20	81.75 (18)	C33—C32—C60—C58	179.58 (16)
C17—C18—C44—C43	0.1 (2)	C19—C18—C44—C43	178.90 (14)
C36—C35—C34—C52	−0.4 (2)	C19—C20—C75—O6	2.9 (2)
C36—C35—C34—C33	−179.32 (13)	C19—C20—C75—C24	−175.30 (13)
C34—C35—C36—C37	−175.26 (13)	C19—C20—C21—C22	176.86 (13)
C34—C35—C36—C50	1.3 (2)	C22—C23—C24—C75	−1.3 (2)
C42—C16—C17—O5	178.68 (13)	C22—C23—C24—C25	176.82 (13)
C42—C16—C17—C18	0.2 (2)	C25—C26—C78—C77	−178.43 (14)
C42—C16—C41—C40	16.7 (2)	C25—C26—C27—O1	−4.2 (2)
C42—C43—C44—C18	0.3 (2)	C25—C26—C27—C28	177.23 (13)
C42—C43—C46—C47	−45.8 (2)	C21—C20—C75—O6	−177.67 (12)
C42—C43—C46—C48	−167.84 (19)	C21—C20—C75—C24	4.1 (2)
C42—C43—C46—C49	70.7 (2)	C21—C20—C19—C18	79.25 (17)
C42—C43—C46—C45	119.5 (7)	C21—C22—C85—C86	−133.03 (17)
C42—C43—C46—C2	−127.5 (6)	C21—C22—C85—C87	107.86 (18)
C42—C43—C46—C15	−9.1 (12)	C21—C22—C85—C88	−13.5 (2)
C78—C26—C27—O1	178.27 (13)	C71—C68—C69—C40	−175.78 (13)
C78—C26—C27—C28	−0.3 (2)	C71—C68—C67—C38	177.08 (13)
C78—C26—C25—C24	85.69 (17)	C54—C51—C52—C34	177.96 (14)
C78—C77—C76—C28	0.8 (2)	C54—C51—C50—C36	−177.07 (14)
C78—C77—C80—C81	2.1 (2)	C59—C30—C29—C28	118.81 (16)
C78—C77—C80—C82	122.47 (17)	C59—C58—C61—C1	−165.9 (2)
C78—C77—C80—C83	−117.43 (17)	C59—C58—C61—C5	66.0 (3)
C37—C38—C67—C68	178.54 (13)	C59—C58—C61—C6	−61.3 (3)
C37—C36—C50—C51	175.00 (13)	C59—C58—C61—C1A	105.4 (2)
C69—C40—C39—O4	177.10 (12)	C59—C58—C61—C6A	−132.7 (3)
C69—C40—C39—C38	−3.6 (2)	C59—C58—C61—C5A	−1.7 (3)
C69—C40—C41—C16	−89.69 (17)	C80—C77—C76—C28	−176.88 (14)
C69—C68—C67—C38	−2.3 (2)	C44—C18—C19—C20	−97.03 (17)
C69—C68—C71—C72	−62.36 (18)	C44—C43—C46—C47	136.8 (2)
C69—C68—C71—C73	176.54 (14)	C44—C43—C46—C48	14.7 (3)
C69—C68—C71—C74	56.87 (18)	C44—C43—C46—C49	−106.7 (2)
C27—C28—C76—C77	−1.9 (2)	C44—C43—C46—C45	−57.9 (7)
C27—C28—C29—C30	−179.13 (13)	C44—C43—C46—C2	55.1 (6)
C27—C26—C78—C77	−0.9 (2)	C44—C43—C46—C15	173.5 (12)
C27—C26—C25—C24	−91.83 (17)	C60—C32—C33—C34	95.88 (17)
C23—C24—C25—C26	−90.32 (16)	C60—C58—C61—C1	14.1 (3)
C23—C22—C21—C20	−0.8 (2)	C60—C58—C61—C5	−114.1 (3)
C23—C22—C85—C86	48.4 (2)	C60—C58—C61—C6	118.7 (2)
C23—C22—C85—C87	−70.72 (19)	C60—C58—C61—C1A	−74.7 (3)
C23—C22—C85—C88	167.91 (17)	C60—C58—C61—C6A	47.3 (3)
C30—C31—C32—C33	−177.39 (14)	C60—C58—C61—C5A	178.3 (2)
C30—C31—C32—C60	3.3 (2)	C85—C22—C21—C20	−179.36 (14)
C30—C59—C58—C60	1.2 (3)	C46—C43—C44—C18	177.76 (15)
C30—C59—C58—C61	−178.82 (17)	C9—C10—C11—C12	0.0
C52—C34—C33—C32	−80.98 (17)	C10—C9—C14—C13	0.0
C52—C51—C50—C36	0.9 (2)	C10—C11—C12—C13	0.0
C52—C51—C54—C55	−123.68 (18)	C11—C12—C13—C14	0.0
C52—C51—C54—C56	116.81 (19)	C12—C13—C14—C9	0.0
C52—C51—C54—C57	−4.6 (3)	C14—C9—C10—C11	0.0
C52—C51—C54—C55A	172.5 (4)	C9A—C10A—C11A—C12A	0.0
C52—C51—C54—C56A	55.2 (4)	C10A—C9A—C14A—C13A	0.0
C52—C51—C54—C57A	−64.8 (5)	C10A—C11A—C12A—C13A	0.0
C76—C28—C27—O1	−177.01 (13)	C11A—C12A—C13A—C14A	0.0
C76—C28—C27—C26	1.7 (2)	C12A—C13A—C14A—C9A	0.0
C76—C28—C29—C30	5.0 (2)	C14A—C9A—C10A—C11A	0.0

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O3—H3···O2S	0.84	1.68	2.5184 (16)	172
O6—H6···O5	0.84	1.91	2.7341 (15)	168
O5—H5···O1S	0.84	1.83	2.6204 (15)	155
O4—H4···O3	0.84	1.93	2.7393 (15)	163
O2—H2···O3	0.84	1.91	2.7213 (15)	164
O1—H1···O6	0.84	1.90	2.7160 (16)	163

(5)

Crystal data

3(C2H6OS)·C66H84O6	Z = 2
Mr = 1207.71	F(000) = 1308
Triclinic, P1	Dx = 1.162 Mg m^−3
a = 15.9943 (4) Å	Cu Kα radiation, λ = 1.54184 Å
b = 16.1631 (4) Å	Cell parameters from 24205 reflections
c = 16.9876 (4) Å	θ = 3.3–72.8°
α = 117.382 (3)°	µ = 1.40 mm^−1
β = 113.315 (3)°	T = 100 K
γ = 91.961 (2)°	Block, colourless
V = 3452.93 (18) Å^3	0.20 × 0.05 × 0.05 mm

Data collection

SuperNova, Dual, Cu at home/near, HyPix diffractometer	13550 independent reflections
Radiation source: micro-focus sealed X-ray tube, SuperNova (Cu) X-ray Source	9828 reflections with I > 2σ(I)
Mirror monochromator	Rint = 0.062
Detector resolution: 10.0000 pixels mm^-1	θmax = 73.2°, θmin = 3.3°
ω scans	h = −19→19
Absorption correction: multi-scan CrysAlisPro 1.171.42.70a (Rigaku Oxford Diffraction, 2022) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.	k = −17→19
Tmin = 0.807, Tmax = 1.000	l = −20→20
62371 measured reflections

Refinement

Refinement on F^2	0 restraints
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.052	H-atom parameters constrained
wR(F^2) = 0.146	w = 1/[σ^2(Fo^2) + (0.0701P)^2 + 1.2302P] where P = (Fo^2 + 2Fc^2)/3
S = 1.05	(Δ/σ)max = 0.001
13550 reflections	Δρmax = 0.65 e Å^−3
787 parameters	Δρmin = −0.57 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
S2	0.54805 (4)	0.39377 (4)	0.42631 (5)	0.03526 (14)
S1	0.02481 (4)	0.59915 (4)	0.62368 (4)	0.03214 (14)
S3	0.46835 (5)	1.22741 (5)	0.75730 (5)	0.04644 (17)
O2	0.29808 (11)	0.86741 (11)	0.82486 (12)	0.0310 (3)
H2	0.254423	0.844333	0.766395	0.046*
O1S	0.10149 (12)	0.60471 (11)	0.59417 (12)	0.0351 (4)
O5	0.32741 (12)	0.35285 (11)	0.43505 (13)	0.0361 (4)
H5	0.360384	0.355300	0.407682	0.054*
O3	0.28557 (11)	0.71607 (11)	0.85468 (13)	0.0341 (4)
H3	0.292442	0.767084	0.853331	0.051*
O6	0.22929 (12)	0.49564 (11)	0.41358 (12)	0.0365 (4)
H6	0.257424	0.451990	0.409125	0.055*
O4	0.32338 (12)	0.43347 (11)	0.61579 (13)	0.0360 (4)
H4	0.326348	0.401770	0.561978	0.054*
O1	0.17793 (12)	0.76796 (11)	0.61961 (12)	0.0319 (3)
H1	0.151861	0.709779	0.594833	0.048*
O2S	0.44204 (12)	0.36114 (14)	0.36602 (14)	0.0451 (4)
O3S	0.41593 (19)	1.12520 (14)	0.68028 (18)	0.0722 (7)
C1	0.20260 (15)	0.77666 (15)	0.55435 (17)	0.0275 (5)
C2	0.17082 (16)	0.70275 (15)	0.45500 (17)	0.0281 (5)
C12	0.38646 (16)	0.93192 (14)	0.76920 (16)	0.0277 (5)
C3	0.20139 (16)	0.71986 (16)	0.39640 (17)	0.0309 (5)
H3A	0.179491	0.670109	0.328734	0.037*
C6	0.26193 (16)	0.86605 (15)	0.59219 (17)	0.0282 (5)
C39	0.27589 (16)	0.37216 (16)	0.62873 (17)	0.0308 (5)
C45	0.23575 (16)	0.20844 (15)	0.40003 (17)	0.0299 (5)
C17	0.38349 (16)	0.89682 (14)	0.82935 (17)	0.0274 (5)
C28	0.36685 (16)	0.68610 (15)	0.86789 (17)	0.0284 (5)
C14	0.55556 (16)	0.94464 (15)	0.83285 (17)	0.0295 (5)
C34	0.24170 (16)	0.41462 (15)	0.69806 (17)	0.0311 (5)
C4	0.26289 (17)	0.80692 (16)	0.43248 (18)	0.0325 (5)
C11	0.29947 (16)	0.94526 (15)	0.70013 (17)	0.0302 (5)
H11A	0.249610	0.945707	0.720849	0.036*
H11B	0.315797	1.008484	0.706618	0.036*
C59	0.01659 (16)	0.49567 (15)	0.22410 (17)	0.0295 (5)
H59	−0.027025	0.533962	0.221236	0.035*
C56	0.14429 (16)	0.38391 (15)	0.23378 (17)	0.0295 (5)
C47	0.08966 (17)	0.11410 (16)	0.24266 (18)	0.0324 (5)
C60	0.09223 (16)	0.52345 (15)	0.31706 (17)	0.0287 (5)
C38	0.26126 (16)	0.27185 (16)	0.57572 (17)	0.0308 (5)
C16	0.46584 (16)	0.89168 (14)	0.89682 (17)	0.0283 (5)
C27	0.35553 (16)	0.58634 (15)	0.82243 (17)	0.0305 (5)
C23	0.45537 (16)	0.75047 (15)	0.92286 (16)	0.0283 (5)
C44	0.30078 (17)	0.22505 (16)	0.50276 (18)	0.0330 (5)
H44A	0.309676	0.162387	0.496507	0.040*
H44B	0.363317	0.267003	0.529174	0.040*
C35	0.18740 (17)	0.35463 (16)	0.70824 (18)	0.0324 (5)
H35	0.163971	0.383517	0.755274	0.039*
C49	0.19003 (17)	0.25504 (16)	0.27467 (18)	0.0315 (5)
C46	0.15529 (16)	0.13107 (16)	0.33608 (18)	0.0312 (5)
H46	0.144434	0.087955	0.356686	0.037*
C33	0.25511 (17)	0.52234 (15)	0.75445 (18)	0.0325 (5)
H33A	0.221869	0.536157	0.795614	0.039*
H33B	0.223345	0.541743	0.704909	0.039*
C61	0.15605 (16)	0.46713 (15)	0.32102 (17)	0.0301 (5)
C58	0.00266 (16)	0.41408 (15)	0.13553 (17)	0.0294 (5)
C37	0.20566 (17)	0.21534 (16)	0.58803 (18)	0.0322 (5)
H37	0.194271	0.147134	0.550735	0.039*
C22	0.46614 (17)	0.85840 (15)	0.96695 (17)	0.0302 (5)
H22A	0.413848	0.874833	0.983402	0.036*
H22B	0.526115	0.893754	1.029993	0.036*
C48	0.10956 (17)	0.17702 (16)	0.21348 (18)	0.0321 (5)
H48	0.066905	0.166430	0.149799	0.039*
C13	0.47274 (16)	0.95385 (14)	0.77096 (16)	0.0284 (5)
H13	0.474904	0.975789	0.728461	0.034*
C26	0.43632 (17)	0.55339 (16)	0.83744 (17)	0.0326 (5)
H26	0.429639	0.485926	0.809944	0.039*
C5	0.28981 (16)	0.87945 (16)	0.53049 (17)	0.0311 (5)
H5A	0.328839	0.940571	0.556083	0.037*
C15	0.55018 (16)	0.91664 (15)	0.89763 (17)	0.0293 (5)
H15	0.606646	0.914601	0.944167	0.035*
C36	0.16586 (17)	0.25401 (16)	0.65247 (18)	0.0323 (5)
C18	0.65030 (17)	0.96611 (16)	0.83432 (19)	0.0343 (5)
C66	0.10153 (17)	0.60823 (15)	0.41202 (17)	0.0317 (5)
H66A	0.120526	0.589976	0.463594	0.038*
H66B	0.038426	0.619962	0.399462	0.038*
C50	0.25168 (17)	0.27094 (15)	0.36844 (18)	0.0320 (5)
C25	0.52748 (17)	0.61571 (16)	0.89158 (18)	0.0346 (5)
C55	0.20996 (17)	0.31877 (17)	0.23671 (19)	0.0341 (5)
H55A	0.276046	0.359094	0.280786	0.041*
H55B	0.202969	0.277159	0.168602	0.041*
C57	0.06827 (16)	0.36010 (15)	0.14377 (17)	0.0300 (5)
H57	0.060480	0.304037	0.084589	0.036*
C24	0.53456 (17)	0.71427 (16)	0.93355 (17)	0.0328 (5)
H24	0.595280	0.758297	0.970681	0.039*
C40	0.09933 (18)	0.18706 (16)	0.6568 (2)	0.0372 (5)
C51	0.00239 (18)	0.02741 (17)	0.17612 (19)	0.0363 (5)
C2S	0.06499 (18)	0.70258 (18)	0.74433 (19)	0.0397 (6)
H2SA	0.120688	0.697404	0.792456	0.060*
H2SB	0.014879	0.706902	0.764331	0.060*
H2SC	0.081641	0.760631	0.742923	0.060*
C62	−0.08051 (18)	0.38073 (17)	0.03332 (18)	0.0364 (5)
C7	0.29544 (19)	0.82424 (18)	0.36649 (19)	0.0390 (6)
C29	0.61344 (19)	0.57441 (19)	0.8985 (2)	0.0472 (7)
C64	−0.0429 (2)	0.36534 (19)	−0.04156 (19)	0.0423 (6)
H64A	0.005870	0.423366	−0.013656	0.063*
H64B	−0.094788	0.352910	−0.104453	0.063*
H64C	−0.015687	0.309938	−0.054259	0.063*
C21	0.69976 (19)	0.88677 (18)	0.8363 (2)	0.0435 (6)
H21A	0.713208	0.886769	0.897857	0.065*
H21B	0.759030	0.899183	0.834253	0.065*
H21C	0.658592	0.823757	0.778210	0.065*
C1S	−0.06806 (19)	0.63429 (19)	0.5546 (2)	0.0437 (6)
H1SA	−0.041996	0.695598	0.563677	0.066*
H1SB	−0.115234	0.642198	0.578930	0.066*
H1SC	−0.097858	0.584344	0.483470	0.066*
C20	0.71478 (18)	1.06260 (17)	0.9296 (2)	0.0390 (6)
H20A	0.686434	1.115160	0.928693	0.058*
H20B	0.776694	1.074098	0.932336	0.058*
H20C	0.722318	1.060051	0.988505	0.058*
C53	−0.07008 (19)	0.02991 (18)	0.08634 (19)	0.0412 (6)
H53A	−0.089943	0.089687	0.109838	0.062*
H53B	−0.125071	−0.025812	0.047658	0.062*
H53C	−0.041747	0.027455	0.043894	0.062*
C63	−0.1463 (2)	0.28485 (19)	−0.0042 (2)	0.0468 (6)
H63A	−0.110216	0.236738	−0.006170	0.070*
H63B	−0.197236	0.261735	−0.071531	0.070*
H63C	−0.173279	0.294959	0.041188	0.070*
C42	0.1483 (2)	0.11361 (19)	0.6771 (2)	0.0473 (7)
H42A	0.168036	0.077936	0.625714	0.071*
H42B	0.104285	0.068282	0.675246	0.071*
H42C	0.203841	0.147830	0.743119	0.071*
C65	−0.13915 (19)	0.4541 (2)	0.0365 (2)	0.0446 (6)
H65A	−0.169478	0.459348	0.078048	0.067*
H65B	−0.187642	0.432636	−0.031552	0.067*
H65C	−0.097847	0.517319	0.064926	0.067*
C4S	0.5928 (2)	0.3424 (2)	0.3392 (2)	0.0459 (6)
H4SA	0.561698	0.273045	0.294621	0.069*
H4SB	0.661019	0.352112	0.375176	0.069*
H4SC	0.580489	0.373637	0.299594	0.069*
C43	0.0705 (2)	0.24300 (19)	0.7386 (2)	0.0509 (7)
H43A	0.127129	0.281104	0.803378	0.076*
H43B	0.031182	0.197431	0.741272	0.076*
H43C	0.034563	0.286305	0.723589	0.076*
C41	0.00954 (19)	0.13396 (19)	0.5558 (2)	0.0463 (6)
H41A	−0.021295	0.181180	0.543479	0.069*
H41B	−0.033665	0.090577	0.556973	0.069*
H41C	0.026234	0.096209	0.502383	0.069*
C9	0.2223 (2)	0.8621 (2)	0.3104 (2)	0.0557 (8)
H9A	0.160373	0.815036	0.270328	0.083*
H9B	0.241152	0.871683	0.266237	0.083*
H9C	0.218508	0.923706	0.358687	0.083*
C54	0.0339 (2)	−0.06575 (19)	0.1373 (2)	0.0534 (8)
H54A	0.063674	−0.065632	0.096759	0.080*
H54B	−0.021169	−0.121781	0.096146	0.080*
H54C	0.079297	−0.069295	0.194041	0.080*
C5S	0.5662 (2)	1.2262 (2)	0.8563 (3)	0.0585 (8)
H5SA	0.543201	1.186854	0.877126	0.088*
H5SB	0.597810	1.292411	0.913248	0.088*
H5SC	0.610969	1.198734	0.832395	0.088*
C6S	0.4045 (2)	1.2750 (2)	0.8257 (2)	0.0564 (8)
H6SA	0.346350	1.283420	0.784087	0.085*
H6SB	0.443335	1.337562	0.886165	0.085*
H6SC	0.388513	1.230143	0.844671	0.085*
C8	0.3037 (2)	0.7306 (2)	0.2899 (2)	0.0474 (6)
H8A	0.349564	0.705171	0.324895	0.071*
H8B	0.324795	0.743623	0.248875	0.071*
H8C	0.241993	0.682924	0.246833	0.071*
C19	0.6383 (2)	0.9699 (2)	0.7425 (2)	0.0492 (7)
H19A	0.596484	0.908579	0.681796	0.074*
H19B	0.700010	0.980530	0.744604	0.074*
H19C	0.610582	1.022886	0.741962	0.074*
C30	0.7060 (2)	0.6528 (2)	0.9622 (3)	0.0678 (10)
H30A	0.705367	0.692590	0.932520	0.102*
H30B	0.758585	0.622938	0.964982	0.102*
H30C	0.713721	0.693548	1.029994	0.102*
C52	−0.0476 (2)	0.0260 (2)	0.2366 (2)	0.0545 (8)
H52A	−0.004351	0.020167	0.292706	0.082*
H52B	−0.103633	−0.029192	0.193304	0.082*
H52C	−0.066519	0.086049	0.262309	0.082*
C10	0.3923 (2)	0.8974 (2)	0.4289 (2)	0.0638 (9)
H10A	0.387808	0.960241	0.474500	0.096*
H10B	0.412902	0.903966	0.384417	0.096*
H10C	0.438035	0.874990	0.467826	0.096*
C3S	0.5768 (2)	0.3207 (3)	0.4807 (3)	0.0707 (10)
H3SA	0.553408	0.337591	0.529963	0.106*
H3SB	0.645509	0.331690	0.513768	0.106*
H3SC	0.547376	0.252416	0.428248	0.106*
C32	0.6020 (2)	0.5126 (2)	0.7923 (3)	0.0692 (10)
H32A	0.544507	0.459353	0.751476	0.104*
H32B	0.656820	0.486387	0.795211	0.104*
H32C	0.597504	0.552694	0.762345	0.104*
C31	0.6174 (3)	0.5103 (3)	0.9434 (3)	0.0747 (11)
H31A	0.629100	0.550156	1.012917	0.112*
H31B	0.668532	0.478956	0.941627	0.112*
H31C	0.557179	0.460941	0.904505	0.112*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
S2	0.0309 (3)	0.0345 (3)	0.0399 (3)	0.0102 (2)	0.0166 (3)	0.0186 (3)
S1	0.0318 (3)	0.0277 (3)	0.0408 (3)	0.0086 (2)	0.0193 (3)	0.0184 (2)
S3	0.0566 (4)	0.0383 (3)	0.0524 (4)	0.0130 (3)	0.0265 (3)	0.0281 (3)
O2	0.0270 (8)	0.0291 (8)	0.0372 (9)	0.0064 (7)	0.0150 (7)	0.0174 (7)
O1S	0.0380 (10)	0.0327 (8)	0.0429 (9)	0.0117 (7)	0.0248 (8)	0.0206 (7)
O5	0.0355 (9)	0.0311 (8)	0.0418 (9)	0.0065 (7)	0.0201 (8)	0.0172 (7)
O3	0.0314 (9)	0.0243 (8)	0.0494 (10)	0.0094 (7)	0.0206 (8)	0.0194 (8)
O6	0.0311 (9)	0.0327 (8)	0.0364 (9)	0.0077 (7)	0.0076 (7)	0.0179 (7)
O4	0.0415 (10)	0.0258 (8)	0.0411 (10)	0.0059 (7)	0.0210 (8)	0.0163 (7)
O1	0.0352 (9)	0.0247 (7)	0.0347 (9)	0.0050 (7)	0.0177 (8)	0.0136 (7)
O2S	0.0306 (10)	0.0579 (11)	0.0465 (11)	0.0115 (8)	0.0164 (8)	0.0279 (9)
O3S	0.0971 (19)	0.0356 (11)	0.0709 (15)	0.0078 (11)	0.0372 (14)	0.0202 (11)
C1	0.0267 (11)	0.0253 (10)	0.0328 (11)	0.0099 (9)	0.0126 (10)	0.0175 (9)
C2	0.0261 (11)	0.0235 (10)	0.0347 (12)	0.0077 (9)	0.0122 (10)	0.0166 (9)
C12	0.0271 (12)	0.0179 (10)	0.0313 (11)	0.0043 (8)	0.0114 (10)	0.0097 (9)
C3	0.0310 (12)	0.0262 (11)	0.0307 (12)	0.0048 (9)	0.0097 (10)	0.0151 (9)
C6	0.0266 (11)	0.0226 (10)	0.0340 (12)	0.0086 (9)	0.0104 (10)	0.0165 (9)
C39	0.0304 (12)	0.0260 (11)	0.0361 (12)	0.0063 (9)	0.0135 (10)	0.0178 (10)
C45	0.0311 (12)	0.0253 (11)	0.0349 (12)	0.0129 (9)	0.0166 (10)	0.0152 (9)
C17	0.0278 (12)	0.0196 (10)	0.0341 (12)	0.0054 (8)	0.0170 (10)	0.0112 (9)
C28	0.0312 (12)	0.0257 (11)	0.0322 (12)	0.0101 (9)	0.0158 (10)	0.0167 (9)
C14	0.0286 (12)	0.0221 (10)	0.0357 (12)	0.0066 (9)	0.0162 (10)	0.0121 (9)
C34	0.0315 (12)	0.0236 (11)	0.0364 (12)	0.0085 (9)	0.0140 (10)	0.0154 (10)
C4	0.0327 (13)	0.0301 (11)	0.0355 (12)	0.0075 (10)	0.0120 (10)	0.0208 (10)
C11	0.0309 (12)	0.0207 (10)	0.0367 (12)	0.0069 (9)	0.0134 (10)	0.0150 (9)
C59	0.0293 (12)	0.0240 (10)	0.0365 (12)	0.0072 (9)	0.0151 (10)	0.0169 (10)
C56	0.0311 (12)	0.0263 (11)	0.0394 (13)	0.0092 (9)	0.0209 (11)	0.0192 (10)
C47	0.0340 (13)	0.0288 (11)	0.0385 (13)	0.0127 (10)	0.0203 (11)	0.0173 (10)
C60	0.0305 (12)	0.0220 (10)	0.0311 (12)	0.0033 (9)	0.0135 (10)	0.0128 (9)
C38	0.0320 (12)	0.0264 (11)	0.0316 (12)	0.0120 (9)	0.0114 (10)	0.0157 (10)
C16	0.0307 (12)	0.0194 (10)	0.0318 (12)	0.0070 (9)	0.0145 (10)	0.0111 (9)
C27	0.0324 (13)	0.0237 (10)	0.0353 (12)	0.0070 (9)	0.0149 (10)	0.0158 (10)
C23	0.0306 (12)	0.0231 (10)	0.0286 (11)	0.0059 (9)	0.0114 (10)	0.0135 (9)
C44	0.0357 (13)	0.0257 (11)	0.0387 (13)	0.0137 (10)	0.0163 (11)	0.0178 (10)
C35	0.0326 (13)	0.0279 (11)	0.0383 (13)	0.0101 (10)	0.0153 (11)	0.0191 (10)
C49	0.0343 (13)	0.0311 (11)	0.0428 (13)	0.0178 (10)	0.0249 (11)	0.0226 (11)
C46	0.0335 (13)	0.0268 (11)	0.0388 (13)	0.0127 (9)	0.0186 (11)	0.0192 (10)
C33	0.0333 (13)	0.0234 (11)	0.0401 (13)	0.0079 (9)	0.0163 (11)	0.0164 (10)
C61	0.0289 (12)	0.0271 (11)	0.0333 (12)	0.0034 (9)	0.0129 (10)	0.0165 (10)
C58	0.0307 (12)	0.0251 (10)	0.0342 (12)	0.0053 (9)	0.0155 (10)	0.0164 (10)
C37	0.0344 (13)	0.0235 (10)	0.0378 (13)	0.0090 (9)	0.0130 (11)	0.0181 (10)
C22	0.0317 (12)	0.0240 (11)	0.0329 (12)	0.0070 (9)	0.0138 (10)	0.0142 (9)
C48	0.0317 (12)	0.0322 (12)	0.0378 (13)	0.0139 (10)	0.0176 (11)	0.0204 (10)
C13	0.0320 (12)	0.0215 (10)	0.0305 (11)	0.0060 (9)	0.0151 (10)	0.0121 (9)
C26	0.0369 (13)	0.0230 (11)	0.0358 (12)	0.0092 (9)	0.0146 (11)	0.0153 (10)
C5	0.0294 (12)	0.0247 (11)	0.0376 (12)	0.0060 (9)	0.0106 (10)	0.0191 (10)
C15	0.0278 (12)	0.0219 (10)	0.0334 (12)	0.0073 (9)	0.0118 (10)	0.0127 (9)
C36	0.0321 (13)	0.0269 (11)	0.0388 (13)	0.0084 (9)	0.0135 (11)	0.0202 (10)
C18	0.0292 (12)	0.0305 (12)	0.0431 (14)	0.0070 (10)	0.0197 (11)	0.0165 (11)
C66	0.0335 (13)	0.0245 (11)	0.0351 (12)	0.0050 (9)	0.0154 (10)	0.0144 (10)
C50	0.0310 (12)	0.0239 (11)	0.0419 (13)	0.0099 (9)	0.0203 (11)	0.0146 (10)
C25	0.0329 (13)	0.0282 (11)	0.0395 (13)	0.0109 (10)	0.0136 (11)	0.0176 (10)
C55	0.0345 (13)	0.0354 (12)	0.0430 (13)	0.0145 (10)	0.0221 (11)	0.0243 (11)
C57	0.0343 (13)	0.0246 (10)	0.0341 (12)	0.0073 (9)	0.0184 (10)	0.0153 (9)
C24	0.0289 (12)	0.0280 (11)	0.0343 (12)	0.0045 (9)	0.0100 (10)	0.0147 (10)
C40	0.0398 (14)	0.0270 (11)	0.0487 (15)	0.0088 (10)	0.0216 (12)	0.0216 (11)
C51	0.0363 (14)	0.0319 (12)	0.0379 (13)	0.0068 (10)	0.0151 (11)	0.0179 (11)
C2S	0.0359 (14)	0.0387 (13)	0.0456 (15)	0.0119 (11)	0.0229 (12)	0.0190 (12)
C62	0.0380 (14)	0.0327 (12)	0.0357 (13)	0.0075 (10)	0.0141 (11)	0.0183 (11)
C7	0.0404 (15)	0.0381 (13)	0.0351 (13)	−0.0003 (11)	0.0123 (11)	0.0215 (11)
C29	0.0371 (15)	0.0355 (13)	0.0611 (18)	0.0173 (12)	0.0179 (14)	0.0227 (13)
C64	0.0487 (16)	0.0401 (14)	0.0367 (14)	0.0122 (12)	0.0177 (12)	0.0206 (11)
C21	0.0346 (14)	0.0330 (13)	0.0564 (16)	0.0109 (11)	0.0255 (13)	0.0145 (12)
C1S	0.0368 (15)	0.0438 (14)	0.0463 (15)	0.0162 (12)	0.0169 (12)	0.0217 (12)
C20	0.0316 (13)	0.0329 (12)	0.0514 (15)	0.0088 (10)	0.0208 (12)	0.0197 (12)
C53	0.0405 (15)	0.0383 (13)	0.0413 (14)	0.0098 (11)	0.0165 (12)	0.0200 (12)
C63	0.0418 (16)	0.0427 (15)	0.0394 (14)	−0.0036 (12)	0.0077 (12)	0.0194 (12)
C42	0.0515 (17)	0.0383 (14)	0.0653 (18)	0.0141 (12)	0.0280 (15)	0.0354 (14)
C65	0.0381 (15)	0.0521 (15)	0.0400 (14)	0.0173 (12)	0.0128 (12)	0.0252 (13)
C4S	0.0421 (16)	0.0418 (14)	0.0507 (16)	0.0128 (12)	0.0261 (14)	0.0178 (13)
C43	0.0605 (19)	0.0379 (14)	0.0634 (19)	0.0091 (13)	0.0374 (16)	0.0258 (14)
C41	0.0388 (15)	0.0354 (13)	0.0597 (17)	0.0061 (11)	0.0180 (14)	0.0252 (13)
C9	0.079 (2)	0.0503 (17)	0.0526 (17)	0.0210 (16)	0.0310 (17)	0.0370 (15)
C54	0.0528 (18)	0.0317 (13)	0.0559 (18)	0.0088 (12)	0.0105 (15)	0.0204 (13)
C5S	0.0565 (19)	0.071 (2)	0.082 (2)	0.0329 (16)	0.0399 (18)	0.0563 (19)
C6S	0.0491 (18)	0.0648 (19)	0.0558 (18)	0.0217 (15)	0.0227 (15)	0.0323 (16)
C8	0.0520 (17)	0.0519 (16)	0.0502 (16)	0.0122 (13)	0.0280 (14)	0.0317 (14)
C19	0.0391 (15)	0.0628 (18)	0.0537 (17)	0.0101 (13)	0.0276 (14)	0.0312 (15)
C30	0.0338 (16)	0.0488 (17)	0.093 (3)	0.0178 (13)	0.0186 (17)	0.0243 (17)
C52	0.0453 (17)	0.0633 (18)	0.0451 (16)	−0.0100 (14)	0.0147 (14)	0.0276 (15)
C10	0.058 (2)	0.071 (2)	0.0441 (17)	−0.0208 (16)	0.0185 (15)	0.0235 (15)
C3S	0.0433 (18)	0.105 (3)	0.097 (3)	0.0209 (18)	0.0263 (19)	0.081 (3)
C32	0.0500 (19)	0.064 (2)	0.078 (2)	0.0298 (16)	0.0340 (18)	0.0204 (18)
C31	0.057 (2)	0.070 (2)	0.112 (3)	0.0382 (18)	0.031 (2)	0.062 (2)

Geometric parameters (Å, º)

S2—O2S	1.5065 (18)	C66—H66B	0.9900
S2—C4S	1.772 (3)	C25—C24	1.392 (3)
S2—C3S	1.779 (3)	C25—C29	1.535 (3)
S1—O1S	1.5114 (17)	C55—H55A	0.9900
S1—C2S	1.772 (3)	C55—H55B	0.9900
S1—C1S	1.788 (3)	C57—H57	0.9500
S3—O3S	1.481 (2)	C24—H24	0.9500
S3—C5S	1.796 (3)	C40—C42	1.539 (3)
S3—C6S	1.777 (3)	C40—C43	1.530 (4)
O2—H2	0.8400	C40—C41	1.534 (4)
O2—C17	1.392 (3)	C51—C53	1.527 (3)
O5—H5	0.8400	C51—C54	1.536 (3)
O5—C50	1.388 (3)	C51—C52	1.538 (4)
O3—H3	0.8400	C2S—H2SA	0.9800
O3—C28	1.374 (3)	C2S—H2SB	0.9800
O6—H6	0.8400	C2S—H2SC	0.9800
O6—C61	1.377 (3)	C62—C64	1.539 (4)
O4—H4	0.8400	C62—C63	1.537 (3)
O4—C39	1.374 (3)	C62—C65	1.532 (3)
O1—H1	0.8400	C7—C9	1.535 (4)
O1—C1	1.375 (3)	C7—C8	1.530 (4)
C1—C2	1.400 (3)	C7—C10	1.531 (4)
C1—C6	1.404 (3)	C29—C30	1.520 (4)
C2—C3	1.391 (3)	C29—C32	1.535 (4)
C2—C66	1.521 (3)	C29—C31	1.533 (4)
C12—C17	1.392 (3)	C64—H64A	0.9800
C12—C11	1.523 (3)	C64—H64B	0.9800
C12—C13	1.398 (3)	C64—H64C	0.9800
C3—H3A	0.9500	C21—H21A	0.9800
C3—C4	1.399 (3)	C21—H21B	0.9800
C6—C11	1.509 (3)	C21—H21C	0.9800
C6—C5	1.384 (3)	C1S—H1SA	0.9800
C39—C34	1.396 (3)	C1S—H1SB	0.9800
C39—C38	1.400 (3)	C1S—H1SC	0.9800
C45—C44	1.521 (3)	C20—H20A	0.9800
C45—C46	1.391 (3)	C20—H20B	0.9800
C45—C50	1.401 (3)	C20—H20C	0.9800
C17—C16	1.398 (3)	C53—H53A	0.9800
C28—C27	1.398 (3)	C53—H53B	0.9800
C28—C23	1.385 (3)	C53—H53C	0.9800
C14—C13	1.392 (3)	C63—H63A	0.9800
C14—C15	1.398 (3)	C63—H63B	0.9800
C14—C18	1.531 (3)	C63—H63C	0.9800
C34—C35	1.393 (3)	C42—H42A	0.9800
C34—C33	1.508 (3)	C42—H42B	0.9800
C4—C5	1.391 (3)	C42—H42C	0.9800
C4—C7	1.532 (3)	C65—H65A	0.9800
C11—H11A	0.9900	C65—H65B	0.9800
C11—H11B	0.9900	C65—H65C	0.9800
C59—H59	0.9500	C4S—H4SA	0.9800
C59—C60	1.399 (3)	C4S—H4SB	0.9800
C59—C58	1.393 (3)	C4S—H4SC	0.9800
C56—C61	1.403 (3)	C43—H43A	0.9800
C56—C55	1.516 (3)	C43—H43B	0.9800
C56—C57	1.385 (3)	C43—H43C	0.9800
C47—C46	1.399 (3)	C41—H41A	0.9800
C47—C48	1.396 (3)	C41—H41B	0.9800
C47—C51	1.533 (3)	C41—H41C	0.9800
C60—C61	1.393 (3)	C9—H9A	0.9800
C60—C66	1.505 (3)	C9—H9B	0.9800
C38—C44	1.516 (3)	C9—H9C	0.9800
C38—C37	1.391 (3)	C54—H54A	0.9800
C16—C22	1.515 (3)	C54—H54B	0.9800
C16—C15	1.388 (3)	C54—H54C	0.9800
C27—C33	1.517 (3)	C5S—H5SA	0.9800
C27—C26	1.389 (3)	C5S—H5SB	0.9800
C23—C22	1.520 (3)	C5S—H5SC	0.9800
C23—C24	1.395 (3)	C6S—H6SA	0.9800
C44—H44A	0.9900	C6S—H6SB	0.9800
C44—H44B	0.9900	C6S—H6SC	0.9800
C35—H35	0.9500	C8—H8A	0.9800
C35—C36	1.395 (3)	C8—H8B	0.9800
C49—C48	1.397 (3)	C8—H8C	0.9800
C49—C50	1.392 (3)	C19—H19A	0.9800
C49—C55	1.526 (3)	C19—H19B	0.9800
C46—H46	0.9500	C19—H19C	0.9800
C33—H33A	0.9900	C30—H30A	0.9800
C33—H33B	0.9900	C30—H30B	0.9800
C58—C57	1.393 (3)	C30—H30C	0.9800
C58—C62	1.529 (3)	C52—H52A	0.9800
C37—H37	0.9500	C52—H52B	0.9800
C37—C36	1.394 (3)	C52—H52C	0.9800
C22—H22A	0.9900	C10—H10A	0.9800
C22—H22B	0.9900	C10—H10B	0.9800
C48—H48	0.9500	C10—H10C	0.9800
C13—H13	0.9500	C3S—H3SA	0.9800
C26—H26	0.9500	C3S—H3SB	0.9800
C26—C25	1.404 (3)	C3S—H3SC	0.9800
C5—H5A	0.9500	C32—H32A	0.9800
C15—H15	0.9500	C32—H32B	0.9800
C36—C40	1.538 (3)	C32—H32C	0.9800
C18—C21	1.536 (3)	C31—H31A	0.9800
C18—C20	1.537 (3)	C31—H31B	0.9800
C18—C19	1.525 (4)	C31—H31C	0.9800
C66—H66A	0.9900
O2S—S2—C4S	106.28 (12)	C41—C40—C42	110.0 (2)
O2S—S2—C3S	104.90 (13)	C47—C51—C54	108.8 (2)
C4S—S2—C3S	98.36 (17)	C47—C51—C52	110.0 (2)
O1S—S1—C2S	105.76 (11)	C53—C51—C47	112.8 (2)
O1S—S1—C1S	106.07 (12)	C53—C51—C54	108.4 (2)
C2S—S1—C1S	98.48 (12)	C53—C51—C52	107.0 (2)
O3S—S3—C5S	106.56 (15)	C54—C51—C52	109.7 (2)
O3S—S3—C6S	106.96 (16)	S1—C2S—H2SA	109.5
C6S—S3—C5S	95.86 (15)	S1—C2S—H2SB	109.5
C17—O2—H2	109.5	S1—C2S—H2SC	109.5
C50—O5—H5	109.5	H2SA—C2S—H2SB	109.5
C28—O3—H3	109.5	H2SA—C2S—H2SC	109.5
C61—O6—H6	109.5	H2SB—C2S—H2SC	109.5
C39—O4—H4	109.5	C58—C62—C64	109.2 (2)
C1—O1—H1	109.5	C58—C62—C63	109.83 (19)
O1—C1—C2	123.49 (19)	C58—C62—C65	112.5 (2)
O1—C1—C6	116.19 (19)	C63—C62—C64	109.0 (2)
C2—C1—C6	120.3 (2)	C65—C62—C64	108.4 (2)
C1—C2—C66	120.3 (2)	C65—C62—C63	107.8 (2)
C3—C2—C1	118.2 (2)	C4—C7—C9	108.5 (2)
C3—C2—C66	121.4 (2)	C8—C7—C4	111.1 (2)
C17—C12—C11	122.8 (2)	C8—C7—C9	108.7 (2)
C17—C12—C13	118.4 (2)	C8—C7—C10	107.5 (2)
C13—C12—C11	118.8 (2)	C10—C7—C4	111.4 (2)
C2—C3—H3A	118.5	C10—C7—C9	109.6 (2)
C2—C3—C4	123.1 (2)	C25—C29—C32	108.2 (2)
C4—C3—H3A	118.5	C30—C29—C25	112.6 (2)
C1—C6—C11	120.9 (2)	C30—C29—C32	108.6 (3)
C5—C6—C1	119.1 (2)	C30—C29—C31	108.7 (3)
C5—C6—C11	119.9 (2)	C31—C29—C25	109.7 (2)
O4—C39—C34	116.72 (19)	C31—C29—C32	109.0 (3)
O4—C39—C38	122.7 (2)	C62—C64—H64A	109.5
C34—C39—C38	120.6 (2)	C62—C64—H64B	109.5
C46—C45—C44	119.5 (2)	C62—C64—H64C	109.5
C46—C45—C50	118.2 (2)	H64A—C64—H64B	109.5
C50—C45—C44	122.3 (2)	H64A—C64—H64C	109.5
O2—C17—C16	118.29 (19)	H64B—C64—H64C	109.5
C12—C17—O2	120.5 (2)	C18—C21—H21A	109.5
C12—C17—C16	121.2 (2)	C18—C21—H21B	109.5
O3—C28—C27	116.2 (2)	C18—C21—H21C	109.5
O3—C28—C23	122.34 (19)	H21A—C21—H21B	109.5
C23—C28—C27	121.4 (2)	H21A—C21—H21C	109.5
C13—C14—C15	117.0 (2)	H21B—C21—H21C	109.5
C13—C14—C18	123.1 (2)	S1—C1S—H1SA	109.5
C15—C14—C18	119.9 (2)	S1—C1S—H1SB	109.5
C39—C34—C33	121.4 (2)	S1—C1S—H1SC	109.5
C35—C34—C39	118.5 (2)	H1SA—C1S—H1SB	109.5
C35—C34—C33	119.9 (2)	H1SA—C1S—H1SC	109.5
C3—C4—C7	122.2 (2)	H1SB—C1S—H1SC	109.5
C5—C4—C3	116.6 (2)	C18—C20—H20A	109.5
C5—C4—C7	121.1 (2)	C18—C20—H20B	109.5
C12—C11—H11A	109.2	C18—C20—H20C	109.5
C12—C11—H11B	109.2	H20A—C20—H20B	109.5
C6—C11—C12	111.88 (17)	H20A—C20—H20C	109.5
C6—C11—H11A	109.2	H20B—C20—H20C	109.5
C6—C11—H11B	109.2	C51—C53—H53A	109.5
H11A—C11—H11B	107.9	C51—C53—H53B	109.5
C60—C59—H59	118.7	C51—C53—H53C	109.5
C58—C59—H59	118.7	H53A—C53—H53B	109.5
C58—C59—C60	122.6 (2)	H53A—C53—H53C	109.5
C61—C56—C55	121.8 (2)	H53B—C53—H53C	109.5
C57—C56—C61	118.2 (2)	C62—C63—H63A	109.5
C57—C56—C55	120.0 (2)	C62—C63—H63B	109.5
C46—C47—C51	119.9 (2)	C62—C63—H63C	109.5
C48—C47—C46	117.0 (2)	H63A—C63—H63B	109.5
C48—C47—C51	123.1 (2)	H63A—C63—H63C	109.5
C59—C60—C66	121.2 (2)	H63B—C63—H63C	109.5
C61—C60—C59	118.6 (2)	C40—C42—H42A	109.5
C61—C60—C66	120.1 (2)	C40—C42—H42B	109.5
C39—C38—C44	121.1 (2)	C40—C42—H42C	109.5
C37—C38—C39	118.3 (2)	H42A—C42—H42B	109.5
C37—C38—C44	120.5 (2)	H42A—C42—H42C	109.5
C17—C16—C22	122.8 (2)	H42B—C42—H42C	109.5
C15—C16—C17	118.1 (2)	C62—C65—H65A	109.5
C15—C16—C22	119.1 (2)	C62—C65—H65B	109.5
C28—C27—C33	116.9 (2)	C62—C65—H65C	109.5
C26—C27—C28	117.9 (2)	H65A—C65—H65B	109.5
C26—C27—C33	125.1 (2)	H65A—C65—H65C	109.5
C28—C23—C22	120.8 (2)	H65B—C65—H65C	109.5
C28—C23—C24	118.84 (19)	S2—C4S—H4SA	109.5
C24—C23—C22	120.3 (2)	S2—C4S—H4SB	109.5
C45—C44—H44A	109.3	S2—C4S—H4SC	109.5
C45—C44—H44B	109.3	H4SA—C4S—H4SB	109.5
C38—C44—C45	111.73 (18)	H4SA—C4S—H4SC	109.5
C38—C44—H44A	109.3	H4SB—C4S—H4SC	109.5
C38—C44—H44B	109.3	C40—C43—H43A	109.5
H44A—C44—H44B	107.9	C40—C43—H43B	109.5
C34—C35—H35	118.5	C40—C43—H43C	109.5
C34—C35—C36	123.0 (2)	H43A—C43—H43B	109.5
C36—C35—H35	118.5	H43A—C43—H43C	109.5
C48—C49—C55	119.8 (2)	H43B—C43—H43C	109.5
C50—C49—C48	118.6 (2)	C40—C41—H41A	109.5
C50—C49—C55	121.6 (2)	C40—C41—H41B	109.5
C45—C46—C47	122.7 (2)	C40—C41—H41C	109.5
C45—C46—H46	118.6	H41A—C41—H41B	109.5
C47—C46—H46	118.6	H41A—C41—H41C	109.5
C34—C33—C27	117.63 (19)	H41B—C41—H41C	109.5
C34—C33—H33A	107.9	C7—C9—H9A	109.5
C34—C33—H33B	107.9	C7—C9—H9B	109.5
C27—C33—H33A	107.9	C7—C9—H9C	109.5
C27—C33—H33B	107.9	H9A—C9—H9B	109.5
H33A—C33—H33B	107.2	H9A—C9—H9C	109.5
O6—C61—C56	122.0 (2)	H9B—C9—H9C	109.5
O6—C61—C60	117.3 (2)	C51—C54—H54A	109.5
C60—C61—C56	120.7 (2)	C51—C54—H54B	109.5
C59—C58—C62	123.8 (2)	C51—C54—H54C	109.5
C57—C58—C59	116.5 (2)	H54A—C54—H54B	109.5
C57—C58—C62	119.7 (2)	H54A—C54—H54C	109.5
C38—C37—H37	118.4	H54B—C54—H54C	109.5
C38—C37—C36	123.2 (2)	S3—C5S—H5SA	109.5
C36—C37—H37	118.4	S3—C5S—H5SB	109.5
C16—C22—C23	112.90 (18)	S3—C5S—H5SC	109.5
C16—C22—H22A	109.0	H5SA—C5S—H5SB	109.5
C16—C22—H22B	109.0	H5SA—C5S—H5SC	109.5
C23—C22—H22A	109.0	H5SB—C5S—H5SC	109.5
C23—C22—H22B	109.0	S3—C6S—H6SA	109.5
H22A—C22—H22B	107.8	S3—C6S—H6SB	109.5
C47—C48—C49	122.3 (2)	S3—C6S—H6SC	109.5
C47—C48—H48	118.9	H6SA—C6S—H6SB	109.5
C49—C48—H48	118.9	H6SA—C6S—H6SC	109.5
C12—C13—H13	118.9	H6SB—C6S—H6SC	109.5
C14—C13—C12	122.2 (2)	C7—C8—H8A	109.5
C14—C13—H13	118.9	C7—C8—H8B	109.5
C27—C26—H26	118.7	C7—C8—H8C	109.5
C27—C26—C25	122.7 (2)	H8A—C8—H8B	109.5
C25—C26—H26	118.7	H8A—C8—H8C	109.5
C6—C5—C4	122.6 (2)	H8B—C8—H8C	109.5
C6—C5—H5A	118.7	C18—C19—H19A	109.5
C4—C5—H5A	118.7	C18—C19—H19B	109.5
C14—C15—H15	118.6	C18—C19—H19C	109.5
C16—C15—C14	122.8 (2)	H19A—C19—H19B	109.5
C16—C15—H15	118.6	H19A—C19—H19C	109.5
C35—C36—C40	123.3 (2)	H19B—C19—H19C	109.5
C37—C36—C35	116.3 (2)	C29—C30—H30A	109.5
C37—C36—C40	120.4 (2)	C29—C30—H30B	109.5
C14—C18—C21	109.69 (19)	C29—C30—H30C	109.5
C14—C18—C20	109.73 (19)	H30A—C30—H30B	109.5
C21—C18—C20	107.7 (2)	H30A—C30—H30C	109.5
C19—C18—C14	112.0 (2)	H30B—C30—H30C	109.5
C19—C18—C21	108.0 (2)	C51—C52—H52A	109.5
C19—C18—C20	109.6 (2)	C51—C52—H52B	109.5
C2—C66—H66A	108.1	C51—C52—H52C	109.5
C2—C66—H66B	108.1	H52A—C52—H52B	109.5
C60—C66—C2	116.81 (19)	H52A—C52—H52C	109.5
C60—C66—H66A	108.1	H52B—C52—H52C	109.5
C60—C66—H66B	108.1	C7—C10—H10A	109.5
H66A—C66—H66B	107.3	C7—C10—H10B	109.5
O5—C50—C45	118.5 (2)	C7—C10—H10C	109.5
O5—C50—C49	120.2 (2)	H10A—C10—H10B	109.5
C49—C50—C45	121.1 (2)	H10A—C10—H10C	109.5
C26—C25—C29	120.2 (2)	H10B—C10—H10C	109.5
C24—C25—C26	116.9 (2)	S2—C3S—H3SA	109.5
C24—C25—C29	122.8 (2)	S2—C3S—H3SB	109.5
C56—C55—C49	112.40 (18)	S2—C3S—H3SC	109.5
C56—C55—H55A	109.1	H3SA—C3S—H3SB	109.5
C56—C55—H55B	109.1	H3SA—C3S—H3SC	109.5
C49—C55—H55A	109.1	H3SB—C3S—H3SC	109.5
C49—C55—H55B	109.1	C29—C32—H32A	109.5
H55A—C55—H55B	107.9	C29—C32—H32B	109.5
C56—C57—C58	123.4 (2)	C29—C32—H32C	109.5
C56—C57—H57	118.3	H32A—C32—H32B	109.5
C58—C57—H57	118.3	H32A—C32—H32C	109.5
C23—C24—H24	118.9	H32B—C32—H32C	109.5
C25—C24—C23	122.1 (2)	C29—C31—H31A	109.5
C25—C24—H24	118.9	C29—C31—H31B	109.5
C36—C40—C42	109.6 (2)	C29—C31—H31C	109.5
C43—C40—C36	112.2 (2)	H31A—C31—H31B	109.5
C43—C40—C42	108.7 (2)	H31A—C31—H31C	109.5
C43—C40—C41	108.1 (2)	H31B—C31—H31C	109.5
C41—C40—C36	108.3 (2)
O2—C17—C16—C22	−1.9 (3)	C46—C45—C44—C38	−77.8 (2)
O2—C17—C16—C15	176.94 (18)	C46—C45—C50—O5	174.63 (19)
O3—C28—C27—C33	6.7 (3)	C46—C45—C50—C49	−1.5 (3)
O3—C28—C27—C26	−177.5 (2)	C46—C47—C48—C49	−1.3 (3)
O3—C28—C23—C22	−3.3 (3)	C46—C47—C51—C53	169.6 (2)
O3—C28—C23—C24	179.4 (2)	C46—C47—C51—C54	−70.0 (3)
O4—C39—C34—C35	175.5 (2)	C46—C47—C51—C52	50.1 (3)
O4—C39—C34—C33	1.0 (3)	C33—C34—C35—C36	174.8 (2)
O4—C39—C38—C44	2.3 (3)	C33—C27—C26—C25	172.1 (2)
O4—C39—C38—C37	−174.8 (2)	C61—C56—C55—C49	76.1 (3)
O1—C1—C2—C3	−179.41 (19)	C61—C56—C57—C58	−0.4 (3)
O1—C1—C2—C66	3.1 (3)	C61—C60—C66—C2	83.5 (3)
O1—C1—C6—C11	2.9 (3)	C58—C59—C60—C61	0.0 (3)
O1—C1—C6—C5	179.70 (19)	C58—C59—C60—C66	−175.9 (2)
C1—C2—C3—C4	0.6 (3)	C37—C38—C44—C45	92.5 (2)
C1—C2—C66—C60	−163.0 (2)	C37—C36—C40—C42	53.9 (3)
C1—C6—C11—C12	82.6 (3)	C37—C36—C40—C43	174.8 (2)
C1—C6—C5—C4	−1.4 (3)	C37—C36—C40—C41	−66.0 (3)
C2—C1—C6—C11	−177.88 (19)	C22—C16—C15—C14	177.6 (2)
C2—C1—C6—C5	−1.1 (3)	C22—C23—C24—C25	−177.9 (2)
C2—C3—C4—C5	−2.9 (3)	C48—C47—C46—C45	2.1 (3)
C2—C3—C4—C7	−179.9 (2)	C48—C47—C51—C53	−12.5 (3)
C12—C17—C16—C22	177.05 (19)	C48—C47—C51—C54	107.8 (3)
C12—C17—C16—C15	−4.1 (3)	C48—C47—C51—C52	−132.0 (2)
C3—C2—C66—C60	19.6 (3)	C48—C49—C50—O5	−173.82 (19)
C3—C4—C5—C6	3.3 (3)	C48—C49—C50—C45	2.2 (3)
C3—C4—C7—C9	86.6 (3)	C48—C49—C55—C56	73.1 (3)
C3—C4—C7—C8	−32.9 (3)	C13—C12—C17—O2	−175.36 (18)
C3—C4—C7—C10	−152.7 (3)	C13—C12—C17—C16	5.8 (3)
C6—C1—C2—C3	1.4 (3)	C13—C12—C11—C6	75.3 (2)
C6—C1—C2—C66	−176.05 (19)	C13—C14—C15—C16	4.7 (3)
C39—C34—C35—C36	0.2 (4)	C13—C14—C18—C21	−136.3 (2)
C39—C34—C33—C27	−61.6 (3)	C13—C14—C18—C20	105.6 (3)
C39—C38—C44—C45	−84.5 (3)	C13—C14—C18—C19	−16.4 (3)
C39—C38—C37—C36	−1.7 (3)	C26—C27—C33—C34	−0.5 (3)
C17—C12—C11—C6	−103.3 (2)	C26—C25—C24—C23	−0.1 (4)
C17—C12—C13—C14	−2.1 (3)	C26—C25—C29—C30	−178.6 (3)
C17—C16—C22—C23	91.7 (2)	C26—C25—C29—C32	61.3 (3)
C17—C16—C15—C14	−1.3 (3)	C26—C25—C29—C31	−57.5 (3)
C28—C27—C33—C34	175.0 (2)	C5—C6—C11—C12	−94.1 (2)
C28—C27—C26—C25	−3.4 (4)	C5—C4—C7—C9	−90.2 (3)
C28—C23—C22—C16	−90.2 (3)	C5—C4—C7—C8	150.3 (2)
C28—C23—C24—C25	−0.6 (3)	C5—C4—C7—C10	30.5 (3)
C34—C39—C38—C44	−177.9 (2)	C15—C14—C13—C12	−3.0 (3)
C34—C39—C38—C37	5.0 (3)	C15—C14—C18—C21	45.4 (3)
C34—C35—C36—C37	3.0 (3)	C15—C14—C18—C20	−72.7 (3)
C34—C35—C36—C40	−174.8 (2)	C15—C14—C18—C19	165.3 (2)
C11—C12—C17—O2	3.3 (3)	C15—C16—C22—C23	−87.1 (2)
C11—C12—C17—C16	−175.62 (19)	C18—C14—C13—C12	178.6 (2)
C11—C12—C13—C14	179.24 (19)	C18—C14—C15—C16	−176.8 (2)
C11—C6—C5—C4	175.5 (2)	C66—C2—C3—C4	178.1 (2)
C59—C60—C61—O6	−179.41 (19)	C66—C60—C61—O6	−3.5 (3)
C59—C60—C61—C56	−0.5 (3)	C66—C60—C61—C56	175.4 (2)
C59—C60—C66—C2	−100.6 (3)	C50—C45—C44—C38	99.5 (3)
C59—C58—C57—C56	−0.1 (3)	C50—C45—C46—C47	−0.7 (3)
C59—C58—C62—C64	128.3 (2)	C50—C49—C48—C47	−0.8 (3)
C59—C58—C62—C63	−112.2 (3)	C50—C49—C55—C56	−108.7 (2)
C59—C58—C62—C65	7.9 (3)	C55—C56—C61—O6	1.9 (3)
C60—C59—C58—C57	0.3 (3)	C55—C56—C61—C60	−177.0 (2)
C60—C59—C58—C62	178.6 (2)	C55—C56—C57—C58	177.3 (2)
C38—C39—C34—C35	−4.3 (3)	C55—C49—C48—C47	177.4 (2)
C38—C39—C34—C33	−178.8 (2)	C55—C49—C50—O5	8.0 (3)
C38—C37—C36—C35	−2.2 (3)	C55—C49—C50—C45	−176.0 (2)
C38—C37—C36—C40	175.6 (2)	C57—C56—C61—O6	179.6 (2)
C27—C28—C23—C22	176.6 (2)	C57—C56—C61—C60	0.7 (3)
C27—C28—C23—C24	−0.7 (3)	C57—C56—C55—C49	−101.5 (2)
C27—C26—C25—C24	2.1 (4)	C57—C58—C62—C64	−53.5 (3)
C27—C26—C25—C29	−175.1 (2)	C57—C58—C62—C63	66.0 (3)
C23—C28—C27—C33	−173.3 (2)	C57—C58—C62—C65	−173.9 (2)
C23—C28—C27—C26	2.6 (3)	C24—C23—C22—C16	87.0 (3)
C44—C45—C46—C47	176.6 (2)	C24—C25—C29—C30	4.3 (4)
C44—C45—C50—O5	−2.7 (3)	C24—C25—C29—C32	−115.7 (3)
C44—C45—C50—C49	−178.8 (2)	C24—C25—C29—C31	125.5 (3)
C44—C38—C37—C36	−178.7 (2)	C51—C47—C46—C45	−179.9 (2)
C35—C34—C33—C27	123.9 (2)	C51—C47—C48—C49	−179.2 (2)
C35—C36—C40—C42	−128.4 (2)	C62—C58—C57—C56	−178.4 (2)
C35—C36—C40—C43	−7.5 (3)	C7—C4—C5—C6	−179.7 (2)
C35—C36—C40—C41	111.7 (3)	C29—C25—C24—C23	177.1 (2)

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O2—H2···O1	0.84	1.97	2.786 (2)	163
O5—H5···O2S	0.84	1.73	2.566 (2)	172
O3—H3···O2	0.84	1.90	2.732 (2)	170
O4—H4···O5	0.84	1.93	2.759 (2)	167
O1—H1···O1S	0.84	1.85	2.637 (2)	156

(6)

Crystal data

2(C2H6OS)·C66H81.05O6·C4.835H6.33Cl0.835O0.582	Z = 2
Mr = 1229.94	F(000) = 1326
Triclinic, P1	Dx = 1.158 Mg m^−3
a = 15.7755 (3) Å	Cu Kα radiation, λ = 1.54184 Å
b = 16.1225 (3) Å	Cell parameters from 24767 reflections
c = 17.2814 (2) Å	θ = 3.9–72.9°
α = 113.063 (1)°	µ = 1.39 mm^−1
β = 116.216 (2)°	T = 100 K
γ = 91.229 (1)°	Needle, colourless
V = 3525.90 (12) Å^3	0.37 × 0.11 × 0.04 mm

Data collection

SuperNova, Dual, Cu at home/near, HyPix diffractometer	13866 independent reflections
Radiation source: micro-focus sealed X-ray tube, SuperNova (Cu) X-ray Source	11028 reflections with I > 2σ(I)
Mirror monochromator	Rint = 0.072
Detector resolution: 10.0000 pixels mm^-1	θmax = 73.0°, θmin = 3.3°
ω scans	h = −19→19
Absorption correction: multi-scan CrysAlisPro 1.171.42.70a (Rigaku Oxford Diffraction, 2022) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.	k = −17→19
Tmin = 0.536, Tmax = 1.000	l = −21→21
64928 measured reflections

Refinement

Refinement on F^2	38 restraints
Least-squares matrix: full	Hydrogen site location: mixed
R[F^2 > 2σ(F^2)] = 0.109	H atoms treated by a mixture of independent and constrained refinement
wR(F^2) = 0.316	w = 1/[σ^2(Fo^2) + (0.1799P)^2 + 10.0354P] where P = (Fo^2 + 2Fc^2)/3
S = 1.04	(Δ/σ)max = 0.001
13866 reflections	Δρmax = 4.85 e Å^−3
776 parameters	Δρmin = −1.98 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)
S1	1.08789 (7)	0.52337 (7)	0.62436 (7)	0.0302 (3)
S2	0.38749 (7)	0.54105 (8)	0.42345 (7)	0.0328 (3)
O3	0.6004 (2)	0.5727 (2)	0.40740 (19)	0.0302 (3)
H3	0.540186	0.556077	0.384450	0.045*
O4	0.6868 (2)	0.4278 (2)	0.40660 (19)	0.0302 (3)
H4	0.647238	0.461104	0.395180	0.045*
O2	0.7624 (2)	0.6624 (2)	0.5843 (2)	0.0302 (3)
H2	0.707843	0.648519	0.535449	0.045*
O5	0.9340 (2)	0.3568 (2)	0.6292 (2)	0.0302 (3)
H5	0.934260	0.391080	0.603063	0.045*
O6	0.9984 (2)	0.4514 (2)	0.8232 (2)	0.0302 (3)
H6	0.985650	0.423905	0.765482	0.045*
O1S	0.9834 (2)	0.4904 (2)	0.5961 (2)	0.0314 (6)
O1	1.0307 (2)	0.6257 (2)	0.8438 (2)	0.0302 (3)
H1	1.027925	0.574921	0.846572	0.045*
O2S	0.4229 (2)	0.5269 (3)	0.3515 (2)	0.0501 (9)
C52	0.7428 (3)	0.3046 (3)	0.3291 (3)	0.0244 (8)
C36	0.6184 (3)	0.5957 (3)	0.3454 (3)	0.0257 (8)
C54	0.6665 (3)	0.2237 (3)	0.1536 (3)	0.0263 (8)
C35	0.6577 (3)	0.6871 (3)	0.3746 (3)	0.0279 (8)
C61	0.7940 (3)	0.2618 (3)	0.4697 (3)	0.0257 (8)
C50	0.6136 (3)	0.3582 (3)	0.2317 (3)	0.0244 (8)
C81	0.9198 (3)	0.4235 (3)	0.8311 (3)	0.0264 (8)
C75	0.8939 (3)	0.2557 (3)	0.7125 (3)	0.0301 (8)
H75A	0.962877	0.276264	0.732000	0.036*
H75B	0.887471	0.199266	0.721443	0.036*
C66	0.8526 (3)	0.2843 (3)	0.5676 (3)	0.0259 (8)
C55	0.6076 (3)	0.2872 (3)	0.1492 (3)	0.0261 (8)
H55	0.561744	0.281775	0.087793	0.031*
C39	0.6638 (3)	0.6404 (3)	0.2245 (3)	0.0281 (8)
C79	0.8183 (3)	0.4621 (3)	0.9030 (3)	0.0308 (9)
H79	0.803101	0.506258	0.947775	0.037*
C51	0.6795 (3)	0.3647 (3)	0.3220 (3)	0.0244 (8)
C62	0.7145 (3)	0.1866 (3)	0.4136 (3)	0.0283 (8)
H62	0.674553	0.171311	0.347422	0.034*
C76	0.8673 (3)	0.3313 (3)	0.7782 (3)	0.0280 (8)
C53	0.7349 (3)	0.2363 (3)	0.2453 (3)	0.0267 (8)
H53	0.778136	0.196114	0.250416	0.032*
C49	0.5488 (3)	0.4256 (3)	0.2214 (3)	0.0266 (8)
H49A	0.514286	0.427656	0.257851	0.032*
H49B	0.499033	0.400955	0.152615	0.032*
C38	0.6242 (3)	0.5493 (3)	0.1985 (3)	0.0268 (8)
H38	0.613449	0.501903	0.138661	0.032*
C26	0.8200 (3)	0.7380 (3)	0.5994 (3)	0.0289 (8)
C60	0.8208 (3)	0.3181 (3)	0.4273 (3)	0.0270 (8)
H60A	0.838910	0.384642	0.473040	0.032*
H60B	0.879163	0.302270	0.422536	0.032*
C40	0.6802 (3)	0.7076 (3)	0.3134 (3)	0.0292 (8)
H40	0.707978	0.770202	0.333454	0.035*
C25	0.7856 (3)	0.7892 (3)	0.5474 (3)	0.0317 (9)
C65	0.8317 (3)	0.2313 (3)	0.6071 (3)	0.0289 (8)
C10	0.9530 (3)	0.6596 (3)	0.8464 (3)	0.0274 (8)
C21	0.9176 (3)	0.7635 (3)	0.6715 (3)	0.0295 (8)
C37	0.5996 (3)	0.5246 (3)	0.2558 (3)	0.0247 (8)
C15	0.9144 (3)	0.7096 (3)	0.7930 (3)	0.0278 (8)
C11	0.9145 (3)	0.6483 (3)	0.9013 (3)	0.0284 (8)
C56	0.6578 (3)	0.1427 (3)	0.0638 (3)	0.0310 (9)
C83	0.8367 (3)	0.6873 (3)	0.9021 (3)	0.0323 (9)
H83	0.809777	0.678723	0.938712	0.039*
C34	0.6795 (3)	0.7646 (3)	0.4715 (3)	0.0320 (9)
H34A	0.662246	0.820369	0.463231	0.038*
H34B	0.638453	0.745129	0.494100	0.038*
C63	0.6908 (3)	0.1321 (3)	0.4510 (3)	0.0327 (9)
C87	0.9538 (3)	0.5908 (3)	0.9554 (3)	0.0312 (9)
H87A	0.950435	0.617593	1.015917	0.037*
H87B	1.022946	0.593654	0.972702	0.037*
C20	0.9558 (3)	0.7088 (3)	0.7282 (3)	0.0293 (8)
H20A	1.027166	0.732657	0.768761	0.035*
H20B	0.943432	0.643471	0.681855	0.035*
C64	0.7511 (3)	0.1564 (3)	0.5482 (3)	0.0335 (9)
H64	0.736696	0.120679	0.575345	0.040*
C14	0.8383 (3)	0.7484 (3)	0.7975 (3)	0.0307 (9)
H14	0.812935	0.783283	0.762683	0.037*
C13	0.7970 (3)	0.7381 (3)	0.8518 (3)	0.0336 (9)
C80	0.8970 (3)	0.4900 (3)	0.8957 (3)	0.0281 (8)
C78	0.7601 (3)	0.3716 (3)	0.8472 (3)	0.0334 (9)
C77	0.7865 (3)	0.3079 (3)	0.7859 (3)	0.0323 (9)
H77	0.748399	0.245963	0.747547	0.039*
C42	0.6865 (3)	0.6661 (3)	0.1580 (3)	0.0357 (9)
C2S	1.1592 (3)	0.5436 (4)	0.7466 (3)	0.0377 (10)
H2SA	1.143645	0.595191	0.787987	0.057*
H2SB	1.228320	0.559140	0.766556	0.057*
H2SC	1.144656	0.487610	0.752432	0.057*
C3S	0.2588 (3)	0.5124 (3)	0.3532 (3)	0.0344 (9)
H3SA	0.239110	0.548261	0.316245	0.052*
H3SB	0.230317	0.527208	0.395880	0.052*
H3SC	0.235812	0.446024	0.308832	0.052*
C22	0.9797 (4)	0.8359 (3)	0.6851 (3)	0.0387 (10)
H22	1.046322	0.851540	0.732157	0.046*
C57	0.7532 (3)	0.1538 (3)	0.0604 (3)	0.0374 (10)
H57A	0.745970	0.103855	0.000976	0.056*
H57B	0.806320	0.150873	0.116281	0.056*
H57C	0.767971	0.213870	0.061674	0.056*
C59	0.5736 (4)	0.1357 (3)	−0.0296 (3)	0.0405 (10)
H59A	0.585186	0.191901	−0.036310	0.061*
H59B	0.512755	0.129476	−0.027641	0.061*
H59C	0.568982	0.081439	−0.084652	0.061*
C24	0.8510 (4)	0.8626 (3)	0.5649 (3)	0.0410 (11)
H24	0.827631	0.897097	0.529237	0.049*
C58	0.6406 (4)	0.0515 (3)	0.0707 (3)	0.0412 (11)
H58A	0.634160	−0.001149	0.013381	0.062*
H58B	0.580911	0.044268	0.074483	0.062*
H58C	0.695789	0.053703	0.128504	0.062*
C1S	1.1237 (3)	0.4233 (4)	0.5688 (3)	0.0439 (11)
H1SA	1.105983	0.373689	0.582069	0.066*
H1SB	1.194256	0.438206	0.594670	0.066*
H1SC	1.090735	0.402610	0.498985	0.066*
C23	0.9490 (4)	0.8871 (3)	0.6329 (3)	0.0444 (12)
C16	0.7085 (4)	0.7771 (4)	0.8482 (4)	0.0461 (12)
C82	0.6722 (4)	0.3472 (4)	0.8577 (4)	0.0456 (12)
C67	0.6035 (4)	0.0478 (3)	0.3858 (4)	0.0450 (11)
C27	1.0215 (4)	0.9659 (4)	0.6494 (4)	0.0572 (15)
C85	0.7090 (5)	0.3496 (5)	0.9565 (5)	0.0578 (10)
C4S	0.4074 (4)	0.6618 (4)	0.4875 (4)	0.0579 (15)
H4SA	0.477376	0.689151	0.529589	0.087*
H4SB	0.375135	0.675162	0.526770	0.087*
H4SC	0.380790	0.688396	0.441964	0.087*
C48	0.5962 (6)	0.6301 (6)	0.0597 (5)	0.0545 (11)	0.703 (4)
H48A	0.611806	0.642983	0.015974	0.082*	0.703 (4)
H48B	0.545140	0.660928	0.066084	0.082*	0.703 (4)
H48C	0.573233	0.562979	0.033502	0.082*	0.703 (4)
C69	0.5153 (7)	0.0684 (7)	0.3161 (7)	0.0648 (14)	0.703 (4)
H69A	0.532261	0.084991	0.275049	0.097*	0.703 (4)
H69B	0.496041	0.120179	0.353060	0.097*	0.703 (4)
H69C	0.461205	0.013331	0.275816	0.097*	0.703 (4)
C47	0.7682 (6)	0.6219 (6)	0.1455 (6)	0.0545 (11)	0.703 (4)
H47A	0.747099	0.554264	0.116494	0.082*	0.703 (4)
H47B	0.826665	0.644188	0.208683	0.082*	0.703 (4)
H47C	0.782675	0.639227	0.103504	0.082*	0.703 (4)
C44	0.7199 (7)	0.7710 (6)	0.1963 (6)	0.0545 (11)	0.703 (4)
H44A	0.777521	0.796297	0.260451	0.082*	0.703 (4)
H44B	0.667615	0.800829	0.200643	0.082*	0.703 (4)
H44C	0.735988	0.782988	0.152402	0.082*	0.703 (4)
C73	0.5758 (7)	0.0079 (6)	0.4375 (7)	0.0648 (14)	0.703 (4)
H73A	0.555909	0.054197	0.479053	0.097*	0.703 (4)
H73B	0.631552	−0.010108	0.477132	0.097*	0.703 (4)
H73C	0.521694	−0.046824	0.390703	0.097*	0.703 (4)
C71	0.6282 (7)	−0.0313 (6)	0.3145 (7)	0.0648 (14)	0.703 (4)
H71A	0.572562	−0.085063	0.271873	0.097*	0.703 (4)
H71B	0.685164	−0.049677	0.351875	0.097*	0.703 (4)
H71C	0.642191	−0.008129	0.275746	0.097*	0.703 (4)
C45	0.6691 (16)	0.5821 (14)	0.0681 (13)	0.0545 (11)	0.297 (4)
H45A	0.679710	0.602200	0.025749	0.082*	0.297 (4)
H45B	0.602042	0.545896	0.034207	0.082*	0.297 (4)
H45C	0.714189	0.543676	0.085986	0.082*	0.297 (4)
C43	0.6224 (15)	0.7292 (14)	0.1302 (13)	0.0545 (11)	0.297 (4)
H43A	0.636687	0.747930	0.088867	0.082*	0.297 (4)
H43B	0.634918	0.784395	0.188500	0.082*	0.297 (4)
H43C	0.553965	0.696154	0.095150	0.082*	0.297 (4)
C46	0.7919 (15)	0.7205 (14)	0.2164 (13)	0.0545 (11)	0.297 (4)
H46A	0.834845	0.678023	0.224741	0.082*	0.297 (4)
H46B	0.804430	0.767154	0.279742	0.082*	0.297 (4)
H46C	0.804293	0.751395	0.182313	0.082*	0.297 (4)
C74	0.5352 (16)	0.0718 (15)	0.4424 (16)	0.0648 (14)	0.297 (4)
H74A	0.510436	0.126461	0.439784	0.097*	0.297 (4)
H74B	0.575517	0.084220	0.509832	0.097*	0.297 (4)
H74C	0.480466	0.018592	0.409976	0.097*	0.297 (4)
C72	0.6430 (16)	−0.0343 (14)	0.3965 (16)	0.0648 (14)	0.297 (4)
H72A	0.589517	−0.089847	0.357691	0.097*	0.297 (4)
H72B	0.673849	−0.021716	0.464443	0.097*	0.297 (4)
H72C	0.691021	−0.044365	0.374372	0.097*	0.297 (4)
C33	0.9908 (8)	1.0428 (8)	0.6555 (10)	0.0496 (11)	0.492 (6)
C28	1.0886 (8)	0.9350 (8)	0.6245 (9)	0.0496 (11)	0.492 (6)
C31	1.0663 (8)	1.0433 (8)	0.7606 (9)	0.0496 (11)	0.492 (6)
H31A	1.100597	1.015689	0.803715	0.074*	0.492 (6)
H31B	1.013560	1.065559	0.771864	0.074*	0.492 (6)
H31C	1.111889	1.095461	0.773393	0.074*	0.492 (6)
C29	1.0403 (8)	0.9188 (7)	0.5520 (9)	0.0496 (11)	0.508 (6)
H29A	1.082170	0.966381	0.554074	0.074*	0.508 (6)
H29B	0.977777	0.895800	0.492267	0.074*	0.508 (6)
H29C	1.071785	0.867359	0.553937	0.074*	0.508 (6)
C30	1.1308 (8)	0.9798 (7)	0.7298 (8)	0.0496 (11)	0.508 (6)
H30A	1.152693	0.922556	0.709644	0.074*	0.508 (6)
H30B	1.132713	0.994430	0.791305	0.074*	0.508 (6)
H30C	1.173561	1.030775	0.737544	0.074*	0.508 (6)
C32	0.9616 (8)	1.0268 (8)	0.5954 (10)	0.0496 (11)	0.508 (6)
H32A	1.006990	1.082411	0.614194	0.074*	0.508 (6)
H32B	0.912388	1.045233	0.614610	0.074*	0.508 (6)
H32C	0.929738	0.989199	0.525377	0.074*	0.508 (6)
C70	0.5468 (18)	0.0362 (16)	0.2923 (17)	0.0648 (14)	0.297 (4)
H70A	0.490863	−0.016453	0.257424	0.097*	0.297 (4)
H70B	0.585649	0.024242	0.259457	0.097*	0.297 (4)
H70C	0.523945	0.092579	0.293960	0.097*	0.297 (4)
C18	0.7315 (7)	0.8817 (5)	0.8772 (8)	0.094 (3)
H18A	0.789258	0.913522	0.941084	0.141*
H18B	0.676072	0.906970	0.879000	0.141*
H18C	0.743627	0.890966	0.829911	0.141*
C19	0.6224 (5)	0.7260 (6)	0.7447 (5)	0.0688 (19)
H19A	0.638673	0.737276	0.700508	0.103*
H19B	0.564712	0.749025	0.742186	0.103*
H19C	0.609099	0.659302	0.725454	0.103*
C17	0.6786 (4)	0.7654 (4)	0.9164 (4)	0.0498 (12)
H17A	0.654713	0.699267	0.894234	0.075*
H17B	0.626981	0.797788	0.917390	0.075*
H17C	0.734820	0.791518	0.981454	0.075*
C41	0.5975 (8)	0.2591 (8)	0.7688 (9)	0.0578 (10)	0.563 (17)
H41A	0.574207	0.269150	0.711060	0.087*	0.563 (17)
H41B	0.542560	0.245786	0.777773	0.087*	0.563 (17)
H41C	0.628492	0.206606	0.761006	0.087*	0.563 (17)
C86	0.6112 (4)	0.4192 (5)	0.8499 (5)	0.0578 (10)
H86A	0.648875	0.479846	0.904836	0.087*
H86B	0.551761	0.400652	0.850037	0.087*
H86C	0.594098	0.423066	0.789758	0.087*
Cl2	1.0462 (2)	0.9671 (2)	0.91905 (19)	0.0541 (10)	0.418 (4)
C2	0.8812 (8)	0.9846 (9)	0.7953 (9)	0.0678 (9)	0.418 (4)
H2A	0.885176	0.933941	0.745938	0.081*	0.418 (4)
C8	0.9536 (8)	1.0200 (8)	0.8942 (9)	0.0678 (9)	0.418 (4)
C9	0.8036 (7)	1.0284 (7)	0.7744 (7)	0.0678 (9)	0.418 (4)
C6	0.7976 (8)	1.0967 (9)	0.8353 (8)	0.0678 (9)	0.418 (4)
H6A	0.736558	1.109495	0.827249	0.081*	0.418 (4)
Cl1	0.7068 (2)	0.9916 (2)	0.66249 (18)	0.0437 (9)	0.418 (4)
O7	0.8097 (4)	1.0754 (5)	0.8207 (4)	0.0678 (9)	0.582 (4)
C5	0.8789 (4)	1.1507 (3)	0.9114 (4)	0.0678 (9)
H5BA	0.848319	1.177615	0.951923	0.081*	0.582 (4)
H5BB	0.904007	1.200007	0.901155	0.081*	0.582 (4)
C4	0.9615 (3)	1.1096 (4)	0.9602 (4)	0.0678 (9)
H4A	1.011034	1.140307	1.025775	0.081*	0.418 (4)
H4BA	1.025079	1.154597	0.997381	0.081*	0.582 (4)
H4BB	0.950726	1.090807	1.003841	0.081*	0.582 (4)
C3	0.9570 (9)	1.0308 (9)	0.8809 (10)	0.0678 (9)	0.582 (4)
H3A	0.998073	1.051469	0.859015	0.081*	0.582 (4)
H3B	0.986207	0.986177	0.904765	0.081*	0.582 (4)
C7	0.8722 (9)	0.9875 (10)	0.8072 (10)	0.0678 (9)	0.582 (4)
H7A	0.843369	0.934456	0.810290	0.081*	0.582 (4)
H7B	0.874117	0.965217	0.746011	0.081*	0.582 (4)
C84	0.6239 (12)	0.2426 (9)	0.7973 (13)	0.0578 (10)	0.437 (17)
H84A	0.668863	0.207568	0.823310	0.087*	0.437 (17)
H84B	0.607714	0.223930	0.730207	0.087*	0.437 (17)
H84C	0.564374	0.229949	0.799797	0.087*	0.437 (17)
H85A	0.652 (4)	0.333 (4)	0.966 (4)	0.054 (16)*
H85B	0.751 (5)	0.410 (5)	1.014 (5)	0.059 (17)*
H5A	0.883 (4)	1.207 (4)	0.966 (3)	0.17 (11)*	0.418 (4)
H85C	0.756 (5)	0.316 (5)	0.980 (5)	0.070 (19)*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
S1	0.0280 (5)	0.0377 (5)	0.0253 (5)	−0.0005 (4)	0.0143 (4)	0.0135 (4)
S2	0.0311 (5)	0.0463 (6)	0.0261 (5)	0.0141 (4)	0.0171 (4)	0.0172 (4)
O3	0.0334 (6)	0.0347 (6)	0.0247 (6)	0.0055 (5)	0.0151 (5)	0.0143 (5)
O4	0.0334 (6)	0.0347 (6)	0.0247 (6)	0.0055 (5)	0.0151 (5)	0.0143 (5)
O2	0.0334 (6)	0.0347 (6)	0.0247 (6)	0.0055 (5)	0.0151 (5)	0.0143 (5)
O5	0.0334 (6)	0.0347 (6)	0.0247 (6)	0.0055 (5)	0.0151 (5)	0.0143 (5)
O6	0.0334 (6)	0.0347 (6)	0.0247 (6)	0.0055 (5)	0.0151 (5)	0.0143 (5)
O1S	0.0261 (14)	0.0359 (15)	0.0288 (14)	0.0008 (12)	0.0128 (12)	0.0123 (12)
O1	0.0334 (6)	0.0347 (6)	0.0247 (6)	0.0055 (5)	0.0151 (5)	0.0143 (5)
O2S	0.0342 (17)	0.083 (3)	0.0319 (16)	0.0111 (17)	0.0229 (14)	0.0167 (17)
C52	0.0267 (18)	0.0249 (18)	0.0216 (18)	0.0000 (15)	0.0109 (15)	0.0117 (15)
C36	0.0264 (18)	0.033 (2)	0.0220 (18)	0.0075 (15)	0.0135 (15)	0.0141 (16)
C54	0.0294 (19)	0.0243 (19)	0.0222 (18)	−0.0012 (15)	0.0141 (16)	0.0066 (15)
C35	0.033 (2)	0.030 (2)	0.0225 (18)	0.0086 (16)	0.0133 (16)	0.0131 (16)
C61	0.0304 (19)	0.0264 (19)	0.0285 (19)	0.0103 (15)	0.0177 (16)	0.0157 (16)
C50	0.0252 (18)	0.0248 (18)	0.0224 (18)	0.0005 (14)	0.0119 (15)	0.0099 (15)
C81	0.0263 (18)	0.037 (2)	0.0226 (18)	0.0087 (16)	0.0125 (15)	0.0189 (16)
C75	0.040 (2)	0.031 (2)	0.027 (2)	0.0118 (17)	0.0169 (18)	0.0180 (17)
C66	0.0277 (19)	0.0260 (19)	0.0268 (19)	0.0067 (15)	0.0151 (16)	0.0122 (16)
C55	0.0269 (18)	0.0294 (19)	0.0201 (17)	−0.0002 (15)	0.0108 (15)	0.0104 (15)
C39	0.030 (2)	0.031 (2)	0.0247 (19)	0.0051 (16)	0.0136 (16)	0.0137 (16)
C79	0.035 (2)	0.041 (2)	0.031 (2)	0.0165 (18)	0.0209 (18)	0.0238 (18)
C51	0.0286 (18)	0.0255 (18)	0.0211 (17)	0.0017 (15)	0.0139 (15)	0.0103 (15)
C62	0.035 (2)	0.0258 (19)	0.0254 (19)	0.0069 (16)	0.0140 (17)	0.0140 (16)
C76	0.032 (2)	0.033 (2)	0.0225 (18)	0.0092 (16)	0.0119 (16)	0.0166 (16)
C53	0.0271 (19)	0.0248 (19)	0.0295 (19)	0.0024 (15)	0.0152 (16)	0.0118 (16)
C49	0.0243 (18)	0.028 (2)	0.0237 (18)	0.0029 (15)	0.0102 (15)	0.0105 (16)
C38	0.0279 (19)	0.031 (2)	0.0201 (17)	0.0073 (15)	0.0116 (15)	0.0109 (15)
C26	0.041 (2)	0.0237 (19)	0.0233 (18)	0.0028 (16)	0.0188 (17)	0.0085 (15)
C60	0.0276 (19)	0.031 (2)	0.0220 (18)	0.0034 (15)	0.0097 (15)	0.0140 (16)
C40	0.035 (2)	0.0263 (19)	0.0254 (19)	0.0044 (16)	0.0140 (17)	0.0125 (16)
C25	0.045 (2)	0.027 (2)	0.0212 (18)	0.0052 (17)	0.0168 (18)	0.0092 (16)
C65	0.037 (2)	0.031 (2)	0.028 (2)	0.0137 (17)	0.0184 (17)	0.0181 (17)
C10	0.0301 (19)	0.0274 (19)	0.0196 (17)	−0.0003 (15)	0.0116 (15)	0.0068 (15)
C21	0.038 (2)	0.028 (2)	0.0238 (18)	0.0041 (16)	0.0167 (17)	0.0117 (16)
C37	0.0239 (18)	0.0276 (19)	0.0221 (17)	0.0066 (15)	0.0100 (15)	0.0119 (15)
C15	0.037 (2)	0.0240 (18)	0.0208 (18)	0.0021 (16)	0.0153 (16)	0.0075 (15)
C11	0.037 (2)	0.029 (2)	0.0188 (17)	0.0033 (16)	0.0146 (16)	0.0087 (15)
C56	0.036 (2)	0.027 (2)	0.0236 (19)	0.0010 (16)	0.0142 (17)	0.0061 (16)
C83	0.048 (2)	0.026 (2)	0.030 (2)	0.0067 (18)	0.0273 (19)	0.0106 (17)
C34	0.043 (2)	0.029 (2)	0.026 (2)	0.0095 (18)	0.0186 (18)	0.0128 (17)
C63	0.041 (2)	0.028 (2)	0.034 (2)	0.0059 (17)	0.0200 (19)	0.0165 (18)
C87	0.038 (2)	0.035 (2)	0.0198 (18)	0.0046 (17)	0.0132 (17)	0.0135 (17)
C20	0.035 (2)	0.029 (2)	0.0253 (19)	0.0034 (16)	0.0161 (17)	0.0122 (16)
C64	0.046 (2)	0.031 (2)	0.032 (2)	0.0092 (18)	0.0214 (19)	0.0191 (18)
C14	0.047 (2)	0.0228 (19)	0.0283 (19)	0.0079 (17)	0.0223 (18)	0.0120 (16)
C13	0.047 (2)	0.028 (2)	0.031 (2)	0.0101 (18)	0.025 (2)	0.0105 (17)
C80	0.032 (2)	0.036 (2)	0.0220 (18)	0.0084 (17)	0.0129 (16)	0.0187 (17)
C78	0.034 (2)	0.041 (2)	0.036 (2)	0.0101 (18)	0.0197 (18)	0.0244 (19)
C77	0.036 (2)	0.034 (2)	0.031 (2)	0.0054 (17)	0.0161 (18)	0.0196 (18)
C42	0.042 (2)	0.039 (2)	0.029 (2)	0.0018 (19)	0.0191 (19)	0.0174 (18)
C2S	0.026 (2)	0.056 (3)	0.029 (2)	0.0036 (19)	0.0126 (17)	0.017 (2)
C3S	0.031 (2)	0.041 (2)	0.033 (2)	0.0091 (18)	0.0169 (18)	0.0164 (19)
C22	0.044 (2)	0.039 (2)	0.029 (2)	−0.0039 (19)	0.0132 (19)	0.0173 (19)
C57	0.043 (2)	0.037 (2)	0.033 (2)	0.0065 (19)	0.025 (2)	0.0104 (19)
C59	0.046 (3)	0.036 (2)	0.024 (2)	0.004 (2)	0.0141 (19)	0.0033 (18)
C24	0.057 (3)	0.038 (2)	0.027 (2)	0.001 (2)	0.016 (2)	0.0189 (19)
C58	0.055 (3)	0.027 (2)	0.035 (2)	0.001 (2)	0.022 (2)	0.0077 (18)
C1S	0.037 (2)	0.053 (3)	0.036 (2)	0.011 (2)	0.022 (2)	0.010 (2)
C23	0.053 (3)	0.044 (3)	0.034 (2)	−0.006 (2)	0.016 (2)	0.022 (2)
C16	0.067 (3)	0.042 (3)	0.056 (3)	0.029 (2)	0.046 (3)	0.027 (2)
C82	0.044 (3)	0.050 (3)	0.058 (3)	0.008 (2)	0.034 (2)	0.029 (2)
C67	0.049 (3)	0.033 (2)	0.048 (3)	−0.004 (2)	0.017 (2)	0.021 (2)
C27	0.056 (3)	0.057 (3)	0.053 (3)	−0.012 (3)	0.011 (3)	0.039 (3)
C85	0.050 (2)	0.084 (3)	0.079 (3)	0.0274 (19)	0.044 (2)	0.058 (2)
C4S	0.047 (3)	0.052 (3)	0.060 (3)	−0.006 (2)	0.033 (3)	0.006 (3)
C48	0.069 (3)	0.065 (3)	0.043 (2)	0.003 (2)	0.032 (2)	0.032 (2)
C69	0.060 (3)	0.052 (3)	0.063 (3)	−0.015 (2)	0.019 (2)	0.023 (2)
C47	0.069 (3)	0.065 (3)	0.043 (2)	0.003 (2)	0.032 (2)	0.032 (2)
C44	0.069 (3)	0.065 (3)	0.043 (2)	0.003 (2)	0.032 (2)	0.032 (2)
C73	0.060 (3)	0.052 (3)	0.063 (3)	−0.015 (2)	0.019 (2)	0.023 (2)
C71	0.060 (3)	0.052 (3)	0.063 (3)	−0.015 (2)	0.019 (2)	0.023 (2)
C45	0.069 (3)	0.065 (3)	0.043 (2)	0.003 (2)	0.032 (2)	0.032 (2)
C43	0.069 (3)	0.065 (3)	0.043 (2)	0.003 (2)	0.032 (2)	0.032 (2)
C46	0.069 (3)	0.065 (3)	0.043 (2)	0.003 (2)	0.032 (2)	0.032 (2)
C74	0.060 (3)	0.052 (3)	0.063 (3)	−0.015 (2)	0.019 (2)	0.023 (2)
C72	0.060 (3)	0.052 (3)	0.063 (3)	−0.015 (2)	0.019 (2)	0.023 (2)
C33	0.049 (3)	0.047 (2)	0.064 (3)	0.0048 (19)	0.027 (2)	0.035 (3)
C28	0.049 (3)	0.047 (2)	0.064 (3)	0.0048 (19)	0.027 (2)	0.035 (3)
C31	0.049 (3)	0.047 (2)	0.064 (3)	0.0048 (19)	0.027 (2)	0.035 (3)
C29	0.049 (3)	0.047 (2)	0.064 (3)	0.0048 (19)	0.027 (2)	0.035 (3)
C30	0.049 (3)	0.047 (2)	0.064 (3)	0.0048 (19)	0.027 (2)	0.035 (3)
C32	0.049 (3)	0.047 (2)	0.064 (3)	0.0048 (19)	0.027 (2)	0.035 (3)
C70	0.060 (3)	0.052 (3)	0.063 (3)	−0.015 (2)	0.019 (2)	0.023 (2)
C18	0.155 (8)	0.057 (4)	0.168 (9)	0.066 (5)	0.139 (8)	0.069 (5)
C19	0.063 (4)	0.119 (6)	0.061 (4)	0.061 (4)	0.042 (3)	0.059 (4)
C17	0.059 (3)	0.053 (3)	0.056 (3)	0.020 (3)	0.043 (3)	0.025 (3)
C41	0.050 (2)	0.084 (3)	0.079 (3)	0.0274 (19)	0.044 (2)	0.058 (2)
C86	0.050 (2)	0.084 (3)	0.079 (3)	0.0274 (19)	0.044 (2)	0.058 (2)
Cl2	0.0574 (18)	0.0464 (17)	0.0241 (13)	0.0253 (14)	0.0032 (12)	0.0030 (11)
C2	0.0624 (17)	0.081 (2)	0.080 (2)	0.0179 (15)	0.0355 (15)	0.0534 (18)
C8	0.0624 (17)	0.081 (2)	0.080 (2)	0.0179 (15)	0.0355 (15)	0.0534 (18)
C9	0.0624 (17)	0.081 (2)	0.080 (2)	0.0179 (15)	0.0355 (15)	0.0534 (18)
C6	0.0624 (17)	0.081 (2)	0.080 (2)	0.0179 (15)	0.0355 (15)	0.0534 (18)
Cl1	0.0430 (15)	0.0621 (18)	0.0262 (12)	0.0242 (13)	0.0152 (11)	0.0215 (12)
O7	0.0624 (17)	0.081 (2)	0.080 (2)	0.0179 (15)	0.0355 (15)	0.0534 (18)
C5	0.0624 (17)	0.081 (2)	0.080 (2)	0.0179 (15)	0.0355 (15)	0.0534 (18)
C4	0.0624 (17)	0.081 (2)	0.080 (2)	0.0179 (15)	0.0355 (15)	0.0534 (18)
C3	0.0624 (17)	0.081 (2)	0.080 (2)	0.0179 (15)	0.0355 (15)	0.0534 (18)
C7	0.0624 (17)	0.081 (2)	0.080 (2)	0.0179 (15)	0.0355 (15)	0.0534 (18)
C84	0.050 (2)	0.084 (3)	0.079 (3)	0.0274 (19)	0.044 (2)	0.058 (2)

Geometric parameters (Å, º)

S1—O1S	1.512 (3)	C1S—H1SA	0.9800
S1—C2S	1.783 (4)	C1S—H1SB	0.9800
S1—C1S	1.775 (5)	C1S—H1SC	0.9800
S2—O2S	1.519 (3)	C23—C27	1.538 (6)
S2—C3S	1.776 (4)	C16—C18	1.542 (8)
S2—C4S	1.759 (6)	C16—C19	1.541 (9)
O3—H3	0.8400	C16—C17	1.519 (7)
O3—C36	1.394 (4)	C82—C85	1.523 (8)
O4—H4	0.8400	C82—C41	1.544 (12)
O4—C51	1.366 (5)	C82—C86	1.531 (8)
O2—H2	0.8400	C82—C84	1.541 (14)
O2—C26	1.370 (5)	C67—C69	1.532 (12)
O5—H5	0.8400	C67—C73	1.480 (10)
O5—C66	1.378 (5)	C67—C71	1.584 (12)
O6—H6	0.8400	C67—C74	1.71 (2)
O6—C81	1.389 (5)	C67—C72	1.52 (2)
O1—H1	0.8400	C67—C70	1.39 (2)
O1—C10	1.364 (5)	C27—C33	1.324 (13)
C52—C51	1.406 (6)	C27—C28	1.346 (13)
C52—C53	1.383 (5)	C27—C31	1.623 (13)
C52—C60	1.515 (5)	C27—C29	1.717 (13)
C36—C35	1.382 (6)	C27—C30	1.605 (12)
C36—C37	1.409 (5)	C27—C32	1.645 (12)
C54—C55	1.400 (6)	C85—H85A	1.03 (6)
C54—C53	1.394 (6)	C85—H85B	1.00 (7)
C54—C56	1.533 (5)	C85—H85C	0.96 (7)
C35—C40	1.398 (6)	C4S—H4SA	0.9800
C35—C34	1.522 (5)	C4S—H4SB	0.9800
C61—C66	1.405 (5)	C4S—H4SC	0.9800
C61—C62	1.387 (6)	C48—H48A	0.9800
C61—C60	1.521 (5)	C48—H48B	0.9800
C50—C55	1.396 (5)	C48—H48C	0.9800
C50—C51	1.401 (5)	C69—H69A	0.9800
C50—C49	1.516 (5)	C69—H69B	0.9800
C81—C76	1.395 (6)	C69—H69C	0.9800
C81—C80	1.399 (6)	C47—H47A	0.9800
C75—H75A	0.9900	C47—H47B	0.9800
C75—H75B	0.9900	C47—H47C	0.9800
C75—C76	1.520 (6)	C44—H44A	0.9800
C75—C65	1.510 (5)	C44—H44B	0.9800
C66—C65	1.396 (5)	C44—H44C	0.9800
C55—H55	0.9500	C73—H73A	0.9800
C39—C38	1.394 (6)	C73—H73B	0.9800
C39—C40	1.390 (6)	C73—H73C	0.9800
C39—C42	1.534 (5)	C71—H71A	0.9800
C79—H79	0.9500	C71—H71B	0.9800
C79—C80	1.386 (6)	C71—H71C	0.9800
C79—C78	1.399 (6)	C45—H45A	0.9800
C62—H62	0.9500	C45—H45B	0.9800
C62—C63	1.405 (6)	C45—H45C	0.9800
C76—C77	1.397 (6)	C43—H43A	0.9800
C53—H53	0.9500	C43—H43B	0.9800
C49—H49A	0.9900	C43—H43C	0.9800
C49—H49B	0.9900	C46—H46A	0.9800
C49—C37	1.525 (5)	C46—H46B	0.9800
C38—H38	0.9500	C46—H46C	0.9800
C38—C37	1.390 (5)	C74—H74A	0.9800
C26—C25	1.396 (6)	C74—H74B	0.9800
C26—C21	1.403 (6)	C74—H74C	0.9800
C60—H60A	0.9900	C72—H72A	0.9800
C60—H60B	0.9900	C72—H72B	0.9800
C40—H40	0.9500	C72—H72C	0.9800
C25—C34	1.519 (6)	C31—H31A	0.9800
C25—C24	1.395 (6)	C31—H31B	0.9800
C65—C64	1.393 (6)	C31—H31C	0.9800
C10—C15	1.406 (6)	C29—H29A	0.9800
C10—C11	1.395 (5)	C29—H29B	0.9800
C21—C20	1.510 (6)	C29—H29C	0.9800
C21—C22	1.382 (6)	C30—H30A	0.9800
C15—C20	1.522 (5)	C30—H30B	0.9800
C15—C14	1.384 (6)	C30—H30C	0.9800
C11—C83	1.394 (6)	C32—H32A	0.9800
C11—C87	1.518 (6)	C32—H32B	0.9800
C56—C57	1.541 (6)	C32—H32C	0.9800
C56—C59	1.530 (6)	C70—H70A	0.9800
C56—C58	1.548 (6)	C70—H70B	0.9800
C83—H83	0.9500	C70—H70C	0.9800
C83—C13	1.385 (6)	C18—H18A	0.9800
C34—H34A	0.9900	C18—H18B	0.9800
C34—H34B	0.9900	C18—H18C	0.9800
C63—C64	1.391 (6)	C19—H19A	0.9800
C63—C67	1.537 (6)	C19—H19B	0.9800
C87—H87A	0.9900	C19—H19C	0.9800
C87—H87B	0.9900	C17—H17A	0.9800
C87—C80	1.522 (6)	C17—H17B	0.9800
C20—H20A	0.9900	C17—H17C	0.9800
C20—H20B	0.9900	C41—H41A	0.9800
C64—H64	0.9500	C41—H41B	0.9800
C14—H14	0.9500	C41—H41C	0.9800
C14—C13	1.410 (6)	C86—H86A	0.9800
C13—C16	1.529 (7)	C86—H86B	0.9800
C78—C77	1.380 (6)	C86—H86C	0.9800
C78—C82	1.540 (6)	Cl2—C8	1.684 (12)
C77—H77	0.9500	C2—H2A	0.9500
C42—C48	1.519 (9)	C2—C8	1.427 (12)
C42—C47	1.543 (10)	C2—C9	1.404 (11)
C42—C44	1.534 (9)	C8—C4	1.406 (13)
C42—C45	1.51 (2)	C9—C6	1.231 (11)
C42—C43	1.51 (2)	C9—Cl1	1.696 (9)
C42—C46	1.52 (2)	C6—H6A	0.9500
C2S—H2SA	0.9800	C6—C5	1.302 (11)
C2S—H2SB	0.9800	O7—C5	1.4364
C2S—H2SC	0.9800	O7—C7	1.743 (15)
C3S—H3SA	0.9800	C5—H5BA	0.9900
C3S—H3SB	0.9800	C5—H5BB	0.9900
C3S—H3SC	0.9800	C5—C4	1.5330
C22—H22	0.9500	C5—H5A	0.99 (2)
C22—C23	1.394 (7)	C4—H4A	0.9500
C57—H57A	0.9800	C4—H4BA	0.9900
C57—H57B	0.9800	C4—H4BB	0.9900
C57—H57C	0.9800	C4—C3	1.428 (16)
C59—H59A	0.9800	C3—H3A	0.9900
C59—H59B	0.9800	C3—H3B	0.9900
C59—H59C	0.9800	C3—C7	1.287 (18)
C24—H24	0.9500	C7—H7A	0.9900
C24—C23	1.390 (7)	C7—H7B	0.9900
C58—H58A	0.9800	C84—H84A	0.9800
C58—H58B	0.9800	C84—H84B	0.9800
C58—H58C	0.9800	C84—H84C	0.9800
O1S—S1—C2S	106.13 (18)	C85—C82—C78	108.8 (4)
O1S—S1—C1S	106.0 (2)	C85—C82—C41	117.6 (7)
C1S—S1—C2S	98.7 (2)	C85—C82—C86	109.3 (5)
O2S—S2—C3S	104.5 (2)	C85—C82—C84	97.0 (8)
O2S—S2—C4S	105.7 (3)	C86—C82—C78	109.0 (4)
C4S—S2—C3S	99.3 (3)	C86—C82—C41	99.9 (7)
C36—O3—H3	109.5	C86—C82—C84	120.6 (8)
C51—O4—H4	109.5	C63—C67—C71	108.8 (5)
C26—O2—H2	109.5	C63—C67—C74	102.9 (7)
C66—O5—H5	109.5	C69—C67—C63	111.8 (5)
C81—O6—H6	109.5	C69—C67—C71	102.3 (6)
C10—O1—H1	109.5	C73—C67—C63	114.8 (5)
C51—C52—C60	120.0 (3)	C73—C67—C69	110.7 (6)
C53—C52—C51	118.7 (3)	C73—C67—C71	107.7 (6)
C53—C52—C60	121.2 (4)	C72—C67—C63	106.1 (8)
O3—C36—C37	119.1 (3)	C72—C67—C74	106.5 (12)
C35—C36—O3	119.3 (3)	C70—C67—C63	115.2 (9)
C35—C36—C37	121.6 (3)	C70—C67—C74	108.5 (14)
C55—C54—C56	123.2 (4)	C70—C67—C72	116.5 (15)
C53—C54—C55	116.8 (3)	C23—C27—C31	107.2 (5)
C53—C54—C56	120.1 (4)	C23—C27—C29	104.0 (5)
C36—C35—C40	118.2 (4)	C23—C27—C30	112.9 (5)
C36—C35—C34	122.2 (3)	C23—C27—C32	109.6 (5)
C40—C35—C34	119.5 (4)	C33—C27—C23	114.8 (7)
C66—C61—C60	119.5 (3)	C33—C27—C29	110.7 (7)
C62—C61—C66	118.5 (3)	C33—C27—C30	115.7 (8)
C62—C61—C60	121.9 (3)	C28—C27—C23	112.5 (7)
C55—C50—C51	118.7 (4)	C28—C27—C31	114.3 (8)
C55—C50—C49	119.5 (3)	C28—C27—C32	113.5 (7)
C51—C50—C49	121.8 (3)	C31—C27—C32	98.9 (7)
O6—C81—C76	120.7 (4)	C30—C27—C29	96.4 (7)
O6—C81—C80	118.0 (4)	C82—C85—H85A	111 (3)
C76—C81—C80	121.2 (4)	C82—C85—H85B	117 (4)
H75A—C75—H75B	107.7	C82—C85—H85C	123 (4)
C76—C75—H75A	108.9	H85A—C85—H85B	106 (5)
C76—C75—H75B	108.9	H85A—C85—H85C	106 (5)
C65—C75—H75A	108.9	H85B—C85—H85C	91 (5)
C65—C75—H75B	108.9	S2—C4S—H4SA	109.5
C65—C75—C76	113.4 (3)	S2—C4S—H4SB	109.5
O5—C66—C61	123.1 (3)	S2—C4S—H4SC	109.5
O5—C66—C65	116.3 (3)	H4SA—C4S—H4SB	109.5
C65—C66—C61	120.6 (4)	H4SA—C4S—H4SC	109.5
C54—C55—H55	118.8	H4SB—C4S—H4SC	109.5
C50—C55—C54	122.4 (4)	C42—C48—H48A	109.5
C50—C55—H55	118.8	C42—C48—H48B	109.5
C38—C39—C42	122.0 (4)	C42—C48—H48C	109.5
C40—C39—C38	116.7 (4)	H48A—C48—H48B	109.5
C40—C39—C42	121.3 (4)	H48A—C48—H48C	109.5
C80—C79—H79	118.6	H48B—C48—H48C	109.5
C80—C79—C78	122.8 (4)	C67—C69—H69A	109.5
C78—C79—H79	118.6	C67—C69—H69B	109.5
O4—C51—C52	116.4 (3)	C67—C69—H69C	109.5
O4—C51—C50	123.4 (3)	H69A—C69—H69B	109.5
C50—C51—C52	120.2 (3)	H69A—C69—H69C	109.5
C61—C62—H62	118.7	H69B—C69—H69C	109.5
C61—C62—C63	122.5 (4)	C42—C47—H47A	109.5
C63—C62—H62	118.7	C42—C47—H47B	109.5
C81—C76—C75	122.9 (4)	C42—C47—H47C	109.5
C81—C76—C77	118.3 (4)	H47A—C47—H47B	109.5
C77—C76—C75	118.8 (4)	H47A—C47—H47C	109.5
C52—C53—C54	123.0 (4)	H47B—C47—H47C	109.5
C52—C53—H53	118.5	C42—C44—H44A	109.5
C54—C53—H53	118.5	C42—C44—H44B	109.5
C50—C49—H49A	108.3	C42—C44—H44C	109.5
C50—C49—H49B	108.3	H44A—C44—H44B	109.5
C50—C49—C37	116.0 (3)	H44A—C44—H44C	109.5
H49A—C49—H49B	107.4	H44B—C44—H44C	109.5
C37—C49—H49A	108.3	C67—C73—H73A	109.5
C37—C49—H49B	108.3	C67—C73—H73B	109.5
C39—C38—H38	118.4	C67—C73—H73C	109.5
C37—C38—C39	123.2 (4)	H73A—C73—H73B	109.5
C37—C38—H38	118.4	H73A—C73—H73C	109.5
O2—C26—C25	123.1 (4)	H73B—C73—H73C	109.5
O2—C26—C21	116.6 (4)	C67—C71—H71A	109.5
C25—C26—C21	120.3 (4)	C67—C71—H71B	109.5
C52—C60—C61	116.0 (3)	C67—C71—H71C	109.5
C52—C60—H60A	108.3	H71A—C71—H71B	109.5
C52—C60—H60B	108.3	H71A—C71—H71C	109.5
C61—C60—H60A	108.3	H71B—C71—H71C	109.5
C61—C60—H60B	108.3	C42—C45—H45A	109.5
H60A—C60—H60B	107.4	C42—C45—H45B	109.5
C35—C40—H40	118.6	C42—C45—H45C	109.5
C39—C40—C35	122.8 (4)	H45A—C45—H45B	109.5
C39—C40—H40	118.6	H45A—C45—H45C	109.5
C26—C25—C34	120.9 (4)	H45B—C45—H45C	109.5
C24—C25—C26	118.9 (4)	C42—C43—H43A	109.5
C24—C25—C34	120.2 (4)	C42—C43—H43B	109.5
C66—C65—C75	120.8 (4)	C42—C43—H43C	109.5
C64—C65—C75	120.1 (4)	H43A—C43—H43B	109.5
C64—C65—C66	119.0 (4)	H43A—C43—H43C	109.5
O1—C10—C15	117.0 (3)	H43B—C43—H43C	109.5
O1—C10—C11	122.3 (4)	C42—C46—H46A	109.5
C11—C10—C15	120.7 (4)	C42—C46—H46B	109.5
C26—C21—C20	120.8 (4)	C42—C46—H46C	109.5
C22—C21—C26	118.5 (4)	H46A—C46—H46B	109.5
C22—C21—C20	120.5 (4)	H46A—C46—H46C	109.5
C36—C37—C49	120.7 (3)	H46B—C46—H46C	109.5
C38—C37—C36	117.5 (4)	C67—C74—H74A	109.5
C38—C37—C49	121.7 (3)	C67—C74—H74B	109.5
C10—C15—C20	115.7 (4)	C67—C74—H74C	109.5
C14—C15—C10	118.4 (4)	H74A—C74—H74B	109.5
C14—C15—C20	125.7 (4)	H74A—C74—H74C	109.5
C10—C11—C87	120.4 (4)	H74B—C74—H74C	109.5
C83—C11—C10	118.7 (4)	C67—C72—H72A	109.5
C83—C11—C87	120.9 (4)	C67—C72—H72B	109.5
C54—C56—C57	109.8 (3)	C67—C72—H72C	109.5
C54—C56—C58	108.4 (3)	H72A—C72—H72B	109.5
C57—C56—C58	108.6 (4)	H72A—C72—H72C	109.5
C59—C56—C54	112.4 (4)	H72B—C72—H72C	109.5
C59—C56—C57	108.9 (4)	C27—C31—H31A	109.5
C59—C56—C58	108.7 (4)	C27—C31—H31B	109.5
C11—C83—H83	118.6	C27—C31—H31C	109.5
C13—C83—C11	122.7 (4)	H31A—C31—H31B	109.5
C13—C83—H83	118.6	H31A—C31—H31C	109.5
C35—C34—H34A	109.1	H31B—C31—H31C	109.5
C35—C34—H34B	109.1	C27—C29—H29A	109.5
C25—C34—C35	112.4 (3)	C27—C29—H29B	109.5
C25—C34—H34A	109.1	C27—C29—H29C	109.5
C25—C34—H34B	109.1	H29A—C29—H29B	109.5
H34A—C34—H34B	107.9	H29A—C29—H29C	109.5
C62—C63—C67	120.8 (4)	H29B—C29—H29C	109.5
C64—C63—C62	117.2 (4)	C27—C30—H30A	109.5
C64—C63—C67	122.0 (4)	C27—C30—H30B	109.5
C11—C87—H87A	109.2	C27—C30—H30C	109.5
C11—C87—H87B	109.2	H30A—C30—H30B	109.5
C11—C87—C80	111.9 (3)	H30A—C30—H30C	109.5
H87A—C87—H87B	107.9	H30B—C30—H30C	109.5
C80—C87—H87A	109.2	C27—C32—H32A	109.5
C80—C87—H87B	109.2	C27—C32—H32B	109.5
C21—C20—C15	117.1 (4)	C27—C32—H32C	109.5
C21—C20—H20A	108.0	H32A—C32—H32B	109.5
C21—C20—H20B	108.0	H32A—C32—H32C	109.5
C15—C20—H20A	108.0	H32B—C32—H32C	109.5
C15—C20—H20B	108.0	C67—C70—H70A	109.5
H20A—C20—H20B	107.3	C67—C70—H70B	109.5
C65—C64—H64	118.9	C67—C70—H70C	109.5
C63—C64—C65	122.2 (4)	H70A—C70—H70B	109.5
C63—C64—H64	118.9	H70A—C70—H70C	109.5
C15—C14—H14	118.7	H70B—C70—H70C	109.5
C15—C14—C13	122.6 (4)	C16—C18—H18A	109.5
C13—C14—H14	118.7	C16—C18—H18B	109.5
C83—C13—C14	116.8 (4)	C16—C18—H18C	109.5
C83—C13—C16	123.0 (4)	H18A—C18—H18B	109.5
C14—C13—C16	120.0 (4)	H18A—C18—H18C	109.5
C81—C80—C87	122.4 (4)	H18B—C18—H18C	109.5
C79—C80—C81	117.9 (4)	C16—C19—H19A	109.5
C79—C80—C87	119.7 (4)	C16—C19—H19B	109.5
C79—C78—C82	119.4 (4)	C16—C19—H19C	109.5
C77—C78—C79	117.3 (4)	H19A—C19—H19B	109.5
C77—C78—C82	123.3 (4)	H19A—C19—H19C	109.5
C76—C77—H77	118.8	H19B—C19—H19C	109.5
C78—C77—C76	122.4 (4)	C16—C17—H17A	109.5
C78—C77—H77	118.8	C16—C17—H17B	109.5
C39—C42—C47	110.0 (4)	C16—C17—H17C	109.5
C48—C42—C39	109.5 (4)	H17A—C17—H17B	109.5
C48—C42—C47	108.8 (5)	H17A—C17—H17C	109.5
C48—C42—C44	107.8 (5)	H17B—C17—H17C	109.5
C44—C42—C39	113.2 (4)	C82—C41—H41A	109.5
C44—C42—C47	107.4 (5)	C82—C41—H41B	109.5
C45—C42—C39	112.5 (7)	C82—C41—H41C	109.5
C45—C42—C43	109.6 (11)	H41A—C41—H41B	109.5
C45—C42—C46	111.1 (11)	H41A—C41—H41C	109.5
C43—C42—C39	107.9 (7)	H41B—C41—H41C	109.5
C43—C42—C46	108.4 (11)	C82—C86—H86A	109.5
C46—C42—C39	107.3 (7)	C82—C86—H86B	109.5
S1—C2S—H2SA	109.5	C82—C86—H86C	109.5
S1—C2S—H2SB	109.5	H86A—C86—H86B	109.5
S1—C2S—H2SC	109.5	H86A—C86—H86C	109.5
H2SA—C2S—H2SB	109.5	H86B—C86—H86C	109.5
H2SA—C2S—H2SC	109.5	C8—C2—H2A	121.6
H2SB—C2S—H2SC	109.5	C9—C2—H2A	121.6
S2—C3S—H3SA	109.5	C9—C2—C8	116.7 (10)
S2—C3S—H3SB	109.5	C2—C8—Cl2	116.6 (9)
S2—C3S—H3SC	109.5	C4—C8—Cl2	121.2 (8)
H3SA—C3S—H3SB	109.5	C4—C8—C2	119.5 (9)
H3SA—C3S—H3SC	109.5	C2—C9—Cl1	123.5 (9)
H3SB—C3S—H3SC	109.5	C6—C9—C2	123.8 (10)
C21—C22—H22	118.5	C6—C9—Cl1	112.6 (8)
C21—C22—C23	123.0 (4)	C9—C6—H6A	121.5
C23—C22—H22	118.5	C9—C6—C5	116.9 (9)
C56—C57—H57A	109.5	C5—C6—H6A	121.5
C56—C57—H57B	109.5	C5—O7—C7	103.7 (6)
C56—C57—H57C	109.5	C6—C5—C4	120.6 (6)
H57A—C57—H57B	109.5	C6—C5—H5A	124 (3)
H57A—C57—H57C	109.5	O7—C5—H5BA	110.5
H57B—C57—H57C	109.5	O7—C5—H5BB	110.5
C56—C59—H59A	109.5	O7—C5—C4	106.3
C56—C59—H59B	109.5	H5BA—C5—H5BB	108.7
C56—C59—H59C	109.5	C4—C5—H5BA	110.5
H59A—C59—H59B	109.5	C4—C5—H5BB	110.5
H59A—C59—H59C	109.5	C4—C5—H5A	104.2 (19)
H59B—C59—H59C	109.5	C8—C4—C5	110.5 (5)
C25—C24—H24	118.8	C8—C4—H4A	124.7
C23—C24—C25	122.3 (4)	C5—C4—H4A	124.7
C23—C24—H24	118.8	C5—C4—H4BA	111.1
C56—C58—H58A	109.5	C5—C4—H4BB	111.1
C56—C58—H58B	109.5	H4BA—C4—H4BB	109.0
C56—C58—H58C	109.5	C3—C4—C5	103.4 (6)
H58A—C58—H58B	109.5	C3—C4—H4BA	111.1
H58A—C58—H58C	109.5	C3—C4—H4BB	111.1
H58B—C58—H58C	109.5	C4—C3—H3A	108.1
S1—C1S—H1SA	109.5	C4—C3—H3B	108.1
S1—C1S—H1SB	109.5	H3A—C3—H3B	107.3
S1—C1S—H1SC	109.5	C7—C3—C4	116.9 (12)
H1SA—C1S—H1SB	109.5	C7—C3—H3A	108.1
H1SA—C1S—H1SC	109.5	C7—C3—H3B	108.1
H1SB—C1S—H1SC	109.5	O7—C7—H7A	111.7
C22—C23—C27	121.0 (5)	O7—C7—H7B	111.7
C24—C23—C22	116.9 (4)	C3—C7—O7	100.5 (11)
C24—C23—C27	122.1 (4)	C3—C7—H7A	111.7
C13—C16—C18	110.0 (5)	C3—C7—H7B	111.7
C13—C16—C19	108.9 (4)	H7A—C7—H7B	109.4
C19—C16—C18	109.4 (6)	C82—C84—H84A	109.5
C17—C16—C13	112.5 (4)	C82—C84—H84B	109.5
C17—C16—C18	107.5 (5)	C82—C84—H84C	109.5
C17—C16—C19	108.5 (5)	H84A—C84—H84B	109.5
C78—C82—C41	111.6 (5)	H84A—C84—H84C	109.5
C78—C82—C84	111.1 (6)	H84B—C84—H84C	109.5
O3—C36—C35—C40	176.4 (3)	C40—C39—C42—C47	115.6 (5)
O3—C36—C35—C34	−1.8 (6)	C40—C39—C42—C44	−4.5 (7)
O3—C36—C37—C49	7.5 (5)	C40—C39—C42—C45	176.5 (10)
O3—C36—C37—C38	−176.0 (3)	C40—C39—C42—C43	−62.5 (9)
O2—C26—C25—C34	1.7 (6)	C40—C39—C42—C46	54.0 (10)
O2—C26—C25—C24	−177.1 (4)	C25—C26—C21—C20	−179.9 (4)
O2—C26—C21—C20	0.6 (6)	C25—C26—C21—C22	−4.4 (6)
O2—C26—C21—C22	176.1 (4)	C25—C24—C23—C22	−1.4 (8)
O5—C66—C65—C75	2.1 (5)	C25—C24—C23—C27	177.8 (5)
O5—C66—C65—C64	−179.3 (4)	C65—C75—C76—C81	−100.9 (5)
O6—C81—C76—C75	2.4 (6)	C65—C75—C76—C77	79.0 (5)
O6—C81—C76—C77	−177.4 (3)	C10—C15—C20—C21	−178.7 (3)
O6—C81—C80—C79	179.6 (3)	C10—C15—C14—C13	−1.3 (6)
O6—C81—C80—C87	1.1 (5)	C10—C11—C83—C13	−1.0 (6)
O1—C10—C15—C20	7.8 (5)	C10—C11—C87—C80	−92.2 (5)
O1—C10—C15—C14	−177.2 (4)	C21—C26—C25—C34	−177.8 (4)
O1—C10—C11—C83	178.2 (4)	C21—C26—C25—C24	3.4 (6)
O1—C10—C11—C87	−4.5 (6)	C21—C22—C23—C24	0.3 (8)
C36—C35—C40—C39	0.8 (6)	C21—C22—C23—C27	−178.9 (5)
C36—C35—C34—C25	98.1 (5)	C37—C36—C35—C40	−1.1 (6)
C35—C36—C37—C49	−175.0 (4)	C37—C36—C35—C34	−179.3 (4)
C35—C36—C37—C38	1.5 (6)	C15—C10—C11—C83	0.2 (6)
C61—C66—C65—C75	−179.4 (4)	C15—C10—C11—C87	177.4 (4)
C61—C66—C65—C64	−0.8 (6)	C15—C14—C13—C83	0.5 (6)
C61—C62—C63—C64	−0.1 (6)	C15—C14—C13—C16	−175.8 (4)
C61—C62—C63—C67	−178.5 (4)	C11—C10—C15—C20	−174.0 (4)
C50—C49—C37—C36	−102.3 (4)	C11—C10—C15—C14	0.9 (6)
C50—C49—C37—C38	81.4 (5)	C11—C83—C13—C14	0.7 (6)
C81—C76—C77—C78	−3.2 (6)	C11—C83—C13—C16	176.9 (4)
C75—C76—C77—C78	177.0 (4)	C11—C87—C80—C81	87.0 (5)
C75—C65—C64—C63	179.1 (4)	C11—C87—C80—C79	−91.5 (4)
C66—C61—C62—C63	−0.2 (6)	C56—C54—C55—C50	177.2 (4)
C66—C61—C60—C52	−166.2 (3)	C56—C54—C53—C52	−176.1 (4)
C66—C65—C64—C63	0.5 (6)	C83—C11—C87—C80	85.0 (5)
C55—C54—C53—C52	3.2 (6)	C83—C13—C16—C18	127.7 (6)
C55—C54—C56—C57	117.5 (4)	C83—C13—C16—C19	−112.4 (5)
C55—C54—C56—C59	−3.9 (5)	C83—C13—C16—C17	7.9 (7)
C55—C54—C56—C58	−124.0 (4)	C34—C35—C40—C39	179.0 (4)
C55—C50—C51—O4	−175.8 (3)	C34—C25—C24—C23	−179.2 (4)
C55—C50—C51—C52	4.4 (5)	C87—C11—C83—C13	−178.3 (4)
C55—C50—C49—C37	−110.4 (4)	C20—C21—C22—C23	178.1 (4)
C39—C38—C37—C36	−1.5 (6)	C20—C15—C14—C13	173.1 (4)
C39—C38—C37—C49	174.9 (4)	C64—C63—C67—C69	139.9 (6)
C79—C78—C77—C76	−0.4 (6)	C64—C63—C67—C73	12.9 (8)
C79—C78—C82—C85	−69.2 (6)	C64—C63—C67—C71	−107.8 (6)
C79—C78—C82—C41	159.4 (7)	C64—C63—C67—C74	58.2 (10)
C79—C78—C82—C86	50.0 (6)	C64—C63—C67—C72	−53.6 (11)
C79—C78—C82—C84	−174.7 (9)	C64—C63—C67—C70	176.0 (14)
C51—C52—C53—C54	−0.5 (6)	C14—C15—C20—C21	6.8 (6)
C51—C52—C60—C61	93.8 (4)	C14—C13—C16—C18	−56.2 (7)
C51—C50—C55—C54	−1.6 (6)	C14—C13—C16—C19	63.7 (6)
C51—C50—C49—C37	70.0 (5)	C14—C13—C16—C17	−176.0 (4)
C62—C61—C66—O5	179.0 (4)	C80—C81—C76—C75	−175.7 (4)
C62—C61—C66—C65	0.7 (6)	C80—C81—C76—C77	4.5 (6)
C62—C61—C60—C52	15.8 (5)	C80—C79—C78—C77	2.8 (6)
C62—C63—C64—C65	0.0 (6)	C80—C79—C78—C82	−178.2 (4)
C62—C63—C67—C69	−41.8 (8)	C78—C79—C80—C81	−1.6 (6)
C62—C63—C67—C73	−168.8 (6)	C78—C79—C80—C87	177.0 (4)
C62—C63—C67—C71	70.5 (6)	C77—C78—C82—C85	109.7 (5)
C62—C63—C67—C74	−123.6 (9)	C77—C78—C82—C41	−21.7 (9)
C62—C63—C67—C72	124.7 (10)	C77—C78—C82—C86	−131.1 (5)
C62—C63—C67—C70	−5.7 (15)	C77—C78—C82—C84	4.1 (10)
C76—C81—C80—C79	−2.2 (6)	C42—C39—C38—C37	−177.6 (4)
C76—C81—C80—C87	179.2 (4)	C42—C39—C40—C35	178.0 (4)
C76—C75—C65—C66	82.6 (5)	C22—C21—C20—C15	119.3 (4)
C76—C75—C65—C64	−96.0 (5)	C22—C23—C27—C33	−135.2 (8)
C53—C52—C51—O4	176.7 (3)	C22—C23—C27—C28	64.7 (9)
C53—C52—C51—C50	−3.4 (5)	C22—C23—C27—C31	−61.7 (8)
C53—C52—C60—C61	−89.1 (4)	C22—C23—C27—C29	103.7 (6)
C53—C54—C55—C50	−2.1 (5)	C22—C23—C27—C30	0.3 (9)
C53—C54—C56—C57	−63.2 (5)	C22—C23—C27—C32	−168.1 (6)
C53—C54—C56—C59	175.4 (4)	C24—C25—C34—C35	95.6 (5)
C53—C54—C56—C58	55.3 (5)	C24—C23—C27—C33	45.7 (10)
C49—C50—C55—C54	178.8 (3)	C24—C23—C27—C28	−114.4 (8)
C49—C50—C51—O4	3.9 (6)	C24—C23—C27—C31	119.2 (7)
C49—C50—C51—C52	−176.0 (3)	C24—C23—C27—C29	−75.4 (7)
C38—C39—C40—C35	−0.8 (6)	C24—C23—C27—C30	−178.8 (7)
C38—C39—C42—C48	53.8 (6)	C24—C23—C27—C32	12.8 (9)
C38—C39—C42—C47	−65.7 (6)	C82—C78—C77—C76	−179.3 (4)
C38—C39—C42—C44	174.2 (5)	C67—C63—C64—C65	178.3 (4)
C38—C39—C42—C45	−4.8 (11)	Cl2—C8—C4—C5	166.3 (6)
C38—C39—C42—C43	116.2 (9)	C2—C8—C4—C5	5.8 (10)
C38—C39—C42—C46	−127.2 (10)	C2—C9—C6—C5	26.6 (14)
C26—C25—C34—C35	−83.2 (5)	C8—C2—C9—C6	3.2 (10)
C26—C25—C24—C23	−0.5 (7)	C8—C2—C9—Cl1	−175.6 (7)
C26—C21—C20—C15	−65.3 (5)	C9—C2—C8—Cl2	179.7 (5)
C26—C21—C22—C23	2.5 (7)	C9—C2—C8—C4	−18.8 (12)
C60—C52—C51—O4	−6.1 (5)	C9—C6—C5—C4	−41.0 (14)
C60—C52—C51—C50	173.8 (3)	C6—C5—C4—C8	24.0 (10)
C60—C52—C53—C54	−177.6 (3)	Cl1—C9—C6—C5	−154.5 (11)
C60—C61—C66—O5	1.0 (6)	O7—C5—C4—C3	25.6 (8)
C60—C61—C66—C65	−177.3 (4)	C5—O7—C7—C3	−5.4 (11)
C60—C61—C62—C63	177.8 (4)	C5—C4—C3—C7	−33.5 (12)
C40—C35—C34—C25	−80.1 (5)	C4—C3—C7—O7	24.2 (13)
C40—C39—C38—C37	1.2 (6)	C7—O7—C5—C4	−12.6 (8)
C40—C39—C42—C48	−124.9 (5)

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O3—H3···O2S	0.84	1.67	2.508 (4)	174
O4—H4···O3	0.84	1.93	2.728 (4)	158
O2—H2···O3	0.84	1.93	2.728 (4)	157
O5—H5···O1S	0.84	1.83	2.618 (4)	155
O6—H6···O5	0.84	1.91	2.743 (4)	170
O1—H1···O6	0.84	1.87	2.699 (4)	167

(7)

Crystal data

C6H4Cl2·2(C2H6OS)·C66H84O6	F(000) = 5488
Mr = 1276.57	Dx = 1.178 Mg m^−3
Monoclinic, P21/n	Cu Kα radiation, λ = 1.54184 Å
a = 27.75588 (14) Å	Cell parameters from 96123 reflections
b = 16.68904 (7) Å	θ = 3.6–77.6°
c = 33.30961 (18) Å	µ = 1.76 mm^−1
β = 111.0531 (6)°	T = 100 K
V = 14399.68 (13) Å^3	Needle, colourless
Z = 8	0.22 × 0.18 × 0.10 mm

Data collection

SuperNova, Dual, Cu at home/near, HyPix diffractometer	30310 independent reflections
Radiation source: micro-focus sealed X-ray tube, SuperNova (Cu) X-ray Source	26207 reflections with I > 2σ(I)
Mirror monochromator	Rint = 0.032
Detector resolution: 10.0000 pixels mm^-1	θmax = 77.7°, θmin = 3.6°
ω scans	h = −34→35
Absorption correction: multi-scan CrysAlisPro 1.171.42.70a (Rigaku Oxford Diffraction, 2022) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.	k = −21→18
Tmin = 0.741, Tmax = 1.000	l = −42→41
150374 measured reflections

Refinement

Refinement on F^2	1 restraint
Least-squares matrix: full	Hydrogen site location: mixed
R[F^2 > 2σ(F^2)] = 0.037	H atoms treated by a mixture of independent and constrained refinement
wR(F^2) = 0.101	w = 1/[σ^2(Fo^2) + (0.0477P)^2 + 6.9048P] where P = (Fo^2 + 2Fc^2)/3
S = 1.04	(Δ/σ)max = 0.003
30310 reflections	Δρmax = 0.56 e Å^−3
1736 parameters	Δρmin = −0.52 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)
Cl1S	0.23279 (2)	0.37391 (3)	0.27369 (2)	0.03811 (10)
Cl2S	0.34264 (2)	0.32831 (2)	0.27309 (2)	0.03640 (9)
C9S	0.28289 (6)	0.44227 (9)	0.29008 (5)	0.0251 (3)
C10S	0.33148 (6)	0.42188 (9)	0.29029 (5)	0.0251 (3)
C11S	0.37148 (6)	0.47700 (11)	0.30464 (5)	0.0349 (4)
H11S	0.404921	0.463385	0.305136	0.042*
C12S	0.36234 (8)	0.55189 (12)	0.31822 (6)	0.0432 (5)
H12S	0.389722	0.589600	0.328189	0.052*
C13S	0.31376 (8)	0.57238 (11)	0.31744 (6)	0.0424 (4)
H13S	0.307785	0.624225	0.326472	0.051*
C14S	0.27399 (7)	0.51774 (10)	0.30357 (5)	0.0345 (4)
H14S	0.240649	0.531597	0.303230	0.041*
Cl3S	1.25265 (2)	0.04919 (3)	0.73794 (2)	0.03525 (9)
Cl4S	1.14856 (2)	0.14260 (2)	0.72226 (2)	0.03558 (9)
C15S	1.19358 (5)	0.00232 (9)	0.71358 (4)	0.0217 (3)
C16S	1.14796 (6)	0.04380 (8)	0.70615 (4)	0.0217 (3)
C17S	1.10089 (6)	0.00616 (9)	0.68579 (5)	0.0256 (3)
C18S	1.09988 (6)	−0.07260 (10)	0.67279 (5)	0.0281 (3)
C19S	1.14552 (6)	−0.11475 (9)	0.68065 (5)	0.0274 (3)
C20S	1.19234 (6)	−0.07717 (9)	0.70100 (5)	0.0249 (3)
H20S	1.223648	−0.105711	0.706385	0.030*
S1	0.45123 (2)	0.05293 (2)	0.45062 (2)	0.02891 (8)
O1S	0.43638 (4)	0.08343 (7)	0.40513 (4)	0.0305 (2)
C1S	0.41821 (8)	0.11600 (12)	0.47560 (6)	0.0446 (4)
H1SA	0.431083	0.170985	0.476928	0.067*
H1SB	0.424331	0.096651	0.504799	0.067*
H1SC	0.381106	0.114970	0.458783	0.067*
C2S	0.41497 (6)	−0.03700 (11)	0.44656 (6)	0.0357 (4)
H2SA	0.378422	−0.026418	0.430156	0.054*
H2SB	0.418914	−0.055773	0.475449	0.054*
H2SC	0.427652	−0.078172	0.431847	0.054*
S2	0.82887 (2)	0.25622 (2)	0.53927 (2)	0.02497 (8)
O2S	0.80242 (5)	0.17793 (7)	0.54081 (5)	0.0412 (3)
C3S	0.84168 (10)	0.30135 (15)	0.59001 (8)	0.0643 (7)
H3SA	0.809061	0.316907	0.592958	0.096*
H3SB	0.863176	0.349014	0.592467	0.096*
H3SC	0.859896	0.263185	0.612758	0.096*
C4S	0.89256 (6)	0.23072 (11)	0.54406 (6)	0.0334 (4)
H4SA	0.908319	0.197512	0.569720	0.050*
H4SB	0.912909	0.279710	0.546612	0.050*
H4SC	0.891724	0.200802	0.518504	0.050*
S3	1.04729 (2)	0.41858 (2)	0.51361 (2)	0.01838 (7)
O3S	1.00299 (4)	0.39329 (6)	0.52719 (3)	0.02041 (19)
C5S	1.09266 (5)	0.33815 (8)	0.52841 (5)	0.0231 (3)
H5SA	1.103144	0.328056	0.559366	0.035*
H5SB	1.123040	0.352440	0.521508	0.035*
H5SC	1.076699	0.289769	0.512497	0.035*
C6S	1.08346 (6)	0.49119 (9)	0.55219 (5)	0.0266 (3)
H6SA	1.063577	0.540997	0.548183	0.040*
H6SB	1.116205	0.501747	0.548234	0.040*
H6SC	1.090421	0.470609	0.581293	0.040*
S4	0.67946 (2)	0.28842 (2)	0.46797 (2)	0.02185 (7)
O4S	0.70410 (5)	0.36833 (7)	0.46560 (5)	0.0422 (3)
C7S	0.61215 (6)	0.30626 (11)	0.44585 (6)	0.0366 (4)
H7SA	0.602351	0.343096	0.464525	0.055*
H7SB	0.593603	0.255499	0.443583	0.055*
H7SC	0.603219	0.330061	0.417192	0.055*
C8S	0.68685 (8)	0.23032 (10)	0.42592 (6)	0.0393 (4)
H8SA	0.673452	0.260327	0.398861	0.059*
H8SB	0.667655	0.180032	0.423000	0.059*
H8SC	0.723509	0.218526	0.432669	0.059*
O1	0.48541 (4)	0.18729 (6)	0.37604 (3)	0.02099 (19)
H1	0.475832	0.146581	0.385994	0.031*
O2	0.45553 (4)	0.34146 (6)	0.37438 (3)	0.01964 (19)
H2	0.458754	0.292043	0.371276	0.029*
O3	0.47826 (4)	0.34147 (6)	0.46200 (3)	0.0234 (2)
H3	0.468092	0.348082	0.435239	0.035*
O4	0.63865 (4)	0.24688 (7)	0.55857 (3)	0.0265 (2)
H4	0.668758	0.228750	0.565292	0.040*
O5	0.72333 (4)	0.16458 (6)	0.56239 (3)	0.02088 (19)
H5	0.750636	0.165974	0.556966	0.031*
O6	0.64491 (4)	0.11183 (5)	0.48620 (3)	0.02069 (19)
H6	0.671140	0.121082	0.508142	0.031*
C1	0.52275 (5)	0.16587 (8)	0.35997 (4)	0.0162 (2)
C2	0.55907 (5)	0.10589 (8)	0.37886 (4)	0.0166 (2)
C3	0.59615 (5)	0.08870 (8)	0.36092 (4)	0.0179 (3)
H3A	0.620293	0.047063	0.373227	0.021*
C4	0.59920 (5)	0.13031 (8)	0.32555 (4)	0.0180 (3)
C5	0.56277 (5)	0.19055 (8)	0.30815 (4)	0.0180 (3)
H5A	0.564192	0.220244	0.284267	0.022*
C5A	0.6056 (3)	0.2122 (12)	0.7414 (2)	0.053 (3)	0.48 (3)
H5AA	0.619123	0.159388	0.737961	0.079*	0.48 (3)
H5AB	0.589881	0.209218	0.763382	0.079*	0.48 (3)
H5AC	0.633868	0.251199	0.750171	0.079*	0.48 (3)
C6	0.52448 (5)	0.20872 (7)	0.32448 (4)	0.0163 (2)
C7	0.61110 (7)	0.07865 (11)	0.25956 (5)	0.0363 (4)
H7A	0.590105	0.032127	0.260742	0.054*
H7B	0.636439	0.062793	0.246792	0.054*
H7C	0.588723	0.120709	0.241962	0.054*
C8	0.67737 (7)	0.04620 (12)	0.33065 (5)	0.0360 (4)
H8A	0.695484	0.064941	0.360135	0.054*
H8B	0.702491	0.035603	0.316818	0.054*
H8C	0.658507	−0.003148	0.331246	0.054*
C9	0.66933 (8)	0.18606 (11)	0.30268 (7)	0.0427 (4)
H9A	0.645007	0.228540	0.287992	0.064*
H9B	0.691905	0.174275	0.286572	0.064*
H9C	0.690281	0.203759	0.331785	0.064*
C10	0.48658 (5)	0.27624 (8)	0.30534 (4)	0.0173 (2)
H10A	0.452842	0.262874	0.307501	0.021*
H10B	0.481398	0.282404	0.274509	0.021*
C11	0.50634 (5)	0.35446 (8)	0.32871 (4)	0.0165 (2)
C12	0.54335 (5)	0.39743 (8)	0.31857 (4)	0.0174 (2)
H12	0.553775	0.378314	0.296074	0.021*
C13	0.56580 (5)	0.46739 (8)	0.34003 (4)	0.0185 (3)
C14	0.6321 (6)	0.4666 (8)	0.3050 (5)	0.059 (4)	0.216 (6)
H14A	0.662944	0.495424	0.305181	0.089*	0.216 (6)
H14B	0.607759	0.461463	0.275356	0.089*	0.216 (6)
H14C	0.641951	0.413219	0.317481	0.089*	0.216 (6)
C15	0.51014 (5)	0.45518 (8)	0.38240 (4)	0.0173 (2)
C16	0.49084 (5)	0.38283 (8)	0.36163 (4)	0.0165 (2)
C17	0.60884 (6)	0.50903 (9)	0.32924 (5)	0.0240 (3)
C18	0.58666 (9)	0.54356 (17)	0.28388 (8)	0.0364 (7)	0.784 (6)
H18A	0.560924	0.584595	0.282674	0.055*	0.784 (6)
H18B	0.570307	0.500643	0.263442	0.055*	0.784 (6)
H18C	0.614509	0.567634	0.276362	0.055*	0.784 (6)
C19	0.63553 (14)	0.5729 (2)	0.36118 (12)	0.0416 (8)	0.784 (6)
H19A	0.611299	0.616671	0.359417	0.062*	0.784 (6)
H19B	0.665002	0.593611	0.354741	0.062*	0.784 (6)
H19C	0.647730	0.550227	0.390257	0.062*	0.784 (6)
C20	0.65058 (9)	0.44525 (15)	0.33007 (11)	0.0349 (6)	0.784 (6)
H20A	0.678477	0.471331	0.323442	0.052*	0.784 (6)
H20B	0.634753	0.403675	0.308593	0.052*	0.784 (6)
H20C	0.664644	0.420826	0.358700	0.052*	0.784 (6)
C21	0.49295 (5)	0.48745 (8)	0.41769 (4)	0.0192 (3)
C22	0.52805 (5)	0.46187 (8)	0.46254 (4)	0.0189 (3)
C23	0.60515 (5)	0.48770 (8)	0.52602 (4)	0.0200 (3)
C24	0.59335 (5)	0.41898 (8)	0.54488 (4)	0.0199 (3)
H24	0.615018	0.404868	0.573264	0.024*
C26	0.51868 (5)	0.39229 (8)	0.48177 (4)	0.0189 (3)
C27	0.65417 (5)	0.53608 (9)	0.55016 (5)	0.0232 (3)
C28	0.66253 (7)	0.60425 (11)	0.52254 (5)	0.0344 (4)
H28A	0.664144	0.582189	0.495785	0.052*
H28B	0.694980	0.631844	0.538396	0.052*
H28C	0.633819	0.642312	0.515771	0.052*
C29	0.70136 (6)	0.47995 (11)	0.56251 (6)	0.0336 (4)
H29A	0.697915	0.438199	0.581995	0.050*
H29B	0.732859	0.510930	0.576901	0.050*
H29C	0.703302	0.455042	0.536496	0.050*
C30	0.65059 (6)	0.57371 (10)	0.59113 (5)	0.0272 (3)
H30A	0.622544	0.613108	0.583201	0.041*
H30B	0.683282	0.600293	0.607390	0.041*
H30C	0.643667	0.531719	0.608903	0.041*
C31	0.53808 (6)	0.29409 (9)	0.54204 (4)	0.0223 (3)
H31A	0.502779	0.299600	0.542528	0.027*
H31B	0.537273	0.249725	0.522076	0.027*
C32	0.57359 (5)	0.27009 (8)	0.58650 (4)	0.0201 (3)
C33	0.55609 (5)	0.26902 (8)	0.62070 (4)	0.0209 (3)
H33	0.521942	0.286739	0.615899	0.025*
C34	0.58667 (5)	0.24292 (9)	0.66192 (4)	0.0217 (3)
C35	0.63672 (5)	0.21791 (8)	0.66765 (4)	0.0206 (3)
H35	0.658382	0.199868	0.695295	0.025*
C36	0.65629 (5)	0.21833 (8)	0.63438 (4)	0.0194 (3)
C37	0.62405 (6)	0.24437 (8)	0.59357 (4)	0.0204 (3)
C38	0.56440 (6)	0.23860 (10)	0.69804 (5)	0.0274 (3)
C39	0.52955 (10)	0.30971 (14)	0.69672 (7)	0.0568 (6)
H39A	0.549768	0.359282	0.701590	0.085*
H39B	0.514756	0.303610	0.719196	0.085*
H39C	0.501675	0.312023	0.668515	0.085*
C40	0.53013 (11)	0.16410 (14)	0.69040 (8)	0.0640 (7)
H40A	0.502303	0.168083	0.662239	0.096*
H40B	0.515255	0.160270	0.712929	0.096*
H40C	0.550890	0.116243	0.691135	0.096*
C41	0.6072 (3)	0.2542 (10)	0.74241 (19)	0.048 (2)	0.52 (3)
H41A	0.633070	0.211416	0.748700	0.071*	0.52 (3)
H41B	0.591904	0.255118	0.764733	0.071*	0.52 (3)
H41C	0.623725	0.305860	0.741862	0.071*	0.52 (3)
C42	0.71165 (5)	0.19177 (8)	0.64317 (4)	0.0207 (3)
H42A	0.728211	0.230983	0.629920	0.025*
H42B	0.730801	0.192748	0.674623	0.025*
C43	0.71665 (5)	0.10861 (8)	0.62632 (4)	0.0196 (3)
C44	0.71391 (5)	0.04077 (9)	0.64989 (4)	0.0216 (3)
H44	0.709392	0.047714	0.676631	0.026*
C45	0.71756 (5)	−0.03705 (8)	0.63567 (4)	0.0204 (3)
C46	0.72448 (5)	−0.04496 (8)	0.59631 (4)	0.0181 (3)
H46	0.726988	−0.097178	0.585873	0.022*
C47	0.72783 (5)	0.02120 (8)	0.57179 (4)	0.0168 (2)
C48	0.72391 (5)	0.09753 (8)	0.58736 (4)	0.0178 (3)
C49	0.71740 (6)	−0.11039 (9)	0.66371 (5)	0.0255 (3)
C50	0.68069 (7)	−0.09760 (10)	0.68816 (6)	0.0337 (4)
H50A	0.679821	−0.146110	0.704468	0.051*
H50B	0.645926	−0.086150	0.667658	0.051*
H50C	0.692814	−0.052366	0.708003	0.051*
C51	0.77242 (7)	−0.12145 (13)	0.69630 (6)	0.0451 (5)
H51A	0.783416	−0.072424	0.713343	0.068*
H51B	0.795909	−0.132586	0.680954	0.068*
H51C	0.773071	−0.166396	0.715420	0.068*
C52	0.70003 (10)	−0.18666 (10)	0.63684 (6)	0.0480 (5)
H52A	0.697323	−0.230642	0.655406	0.072*
H52B	0.725335	−0.200635	0.623695	0.072*
H52C	0.666309	−0.177513	0.614217	0.072*
C53	0.73595 (5)	0.00955 (8)	0.52943 (4)	0.0170 (2)
H53A	0.748229	0.060671	0.521427	0.020*
H53B	0.763459	−0.030840	0.533631	0.020*
C54	0.68813 (5)	−0.01716 (8)	0.49245 (4)	0.0157 (2)
C55	0.68616 (5)	−0.09464 (8)	0.47582 (4)	0.0170 (2)
H55	0.714621	−0.129524	0.488585	0.020*
C56	0.64404 (5)	−0.12254 (8)	0.44127 (4)	0.0174 (2)
C57	0.60247 (5)	−0.07025 (8)	0.42403 (4)	0.0184 (3)
H57	0.572944	−0.088381	0.400925	0.022*
C58	0.60248 (5)	0.00723 (8)	0.43927 (4)	0.0174 (3)
C59	0.64616 (5)	0.03393 (8)	0.47344 (4)	0.0167 (2)
C60	0.64228 (5)	−0.20590 (8)	0.42143 (4)	0.0206 (3)
C61	0.69124 (6)	−0.25420 (9)	0.44454 (5)	0.0255 (3)
C62	0.63658 (7)	−0.19593 (9)	0.37399 (5)	0.0292 (3)
H62A	0.604660	−0.166697	0.358530	0.044*
H62B	0.635295	−0.248853	0.360895	0.044*
H62C	0.666156	−0.165900	0.372344	0.044*
C63	0.59584 (6)	−0.25194 (9)	0.42466 (5)	0.0261 (3)
H63A	0.599924	−0.257873	0.454981	0.039*
H63B	0.593963	−0.305035	0.411623	0.039*
H63C	0.564034	−0.222245	0.409444	0.039*
C64	0.55692 (5)	0.06144 (8)	0.41807 (4)	0.0188 (3)
H64A	0.554848	0.101199	0.439446	0.023*
H64B	0.524973	0.028912	0.409286	0.023*
C131	0.54741 (5)	0.49586 (8)	0.37117 (4)	0.0187 (3)
H131	0.560754	0.544863	0.385304	0.022*
C132	0.63936 (6)	0.11050 (9)	0.30530 (5)	0.0224 (3)
C134	0.55116 (5)	0.37091 (8)	0.52357 (4)	0.0192 (3)
C135	0.57125 (5)	0.50793 (8)	0.48499 (4)	0.0199 (3)
H135	0.577848	0.555026	0.471790	0.024*
C136	0.5840 (4)	0.5934 (7)	0.3048 (3)	0.049 (4)	0.216 (6)
H13A	0.554499	0.581416	0.278534	0.074*	0.216 (6)
H13B	0.610198	0.622686	0.297348	0.074*	0.216 (6)
H13C	0.572408	0.626300	0.324001	0.074*	0.216 (6)
C138	0.6490 (4)	0.5403 (8)	0.3726 (4)	0.033 (2)	0.216 (6)
H13D	0.676597	0.569280	0.366941	0.050*	0.216 (6)
H13E	0.663758	0.494829	0.391683	0.050*	0.216 (6)
H13F	0.631804	0.576447	0.386426	0.050*	0.216 (6)
O7	1.01752 (4)	0.35013 (5)	0.60624 (3)	0.01752 (18)
H7	1.007128	0.373850	0.582407	0.026*
O8	1.04753 (4)	0.19344 (5)	0.60414 (3)	0.01777 (18)
H8	1.043531	0.242913	0.606405	0.027*
O9	1.02806 (3)	0.17602 (6)	0.51854 (3)	0.01854 (18)
H9	1.038163	0.177189	0.545521	0.028*
O10	0.86080 (4)	0.29164 (6)	0.43730 (3)	0.02024 (19)
H10	0.833443	0.316847	0.434013	0.030*
O11	0.78100 (4)	0.38264 (5)	0.44217 (3)	0.01853 (18)
H11	0.754462	0.380547	0.448678	0.028*
O12	0.86001 (4)	0.43645 (5)	0.51907 (3)	0.0211 (2)
H12A	0.832093	0.425053	0.499223	0.032*
C65	0.98867 (5)	0.37453 (7)	0.63015 (4)	0.0146 (2)
C67	0.92806 (5)	0.45960 (8)	0.64597 (4)	0.0181 (3)
H67	0.905112	0.503994	0.638517	0.022*
C68	0.93305 (5)	0.41660 (8)	0.68304 (4)	0.0187 (3)
C69	0.96745 (5)	0.35220 (8)	0.69311 (4)	0.0172 (2)
H69	0.972068	0.322207	0.718466	0.021*
C70	0.99517 (5)	0.33036 (7)	0.66744 (4)	0.0148 (2)
C71	0.90288 (6)	0.43702 (9)	0.71234 (5)	0.0250 (3)
C72	0.94077 (8)	0.45246 (12)	0.75808 (5)	0.0417 (4)
H72A	0.961958	0.404604	0.768803	0.063*
H72B	0.921493	0.464863	0.776852	0.063*
H72C	0.963118	0.497801	0.757877	0.063*
C73	0.86781 (8)	0.36650 (12)	0.71261 (7)	0.0441 (5)
H73A	0.842777	0.357898	0.683478	0.066*
H73B	0.849424	0.378312	0.732125	0.066*
H73C	0.888757	0.318106	0.722387	0.066*
C74	0.86992 (8)	0.51226 (12)	0.69726 (6)	0.0413 (4)
H74A	0.892044	0.557295	0.696110	0.062*
H74B	0.852536	0.524746	0.717426	0.062*
H74C	0.844031	0.502982	0.668560	0.062*
C75	1.03160 (5)	0.25943 (7)	0.67945 (4)	0.0149 (2)
H75A	1.043590	0.251430	0.710971	0.018*
H75B	1.062222	0.271730	0.671927	0.018*
C76	1.00734 (5)	0.18224 (7)	0.65724 (4)	0.0146 (2)
C77	0.97452 (5)	0.13959 (8)	0.67298 (4)	0.0175 (2)
H77	0.967110	0.161006	0.696549	0.021*
C78	0.95231 (5)	0.06694 (8)	0.65535 (4)	0.0190 (3)
C79	0.96532 (5)	0.03664 (8)	0.62148 (4)	0.0173 (2)
H79	0.951746	−0.013925	0.609656	0.021*
C80	0.99725 (5)	0.07718 (7)	0.60426 (4)	0.0150 (2)
C81	1.01691 (5)	0.15185 (7)	0.62191 (4)	0.0146 (2)
C82	0.91538 (6)	0.02068 (9)	0.67184 (5)	0.0276 (3)
C83	0.90387 (9)	0.06631 (14)	0.70729 (7)	0.0529 (6)
H83A	0.889621	0.119135	0.696509	0.079*
H83B	0.935843	0.072890	0.732241	0.079*
H83C	0.878791	0.036115	0.715788	0.079*
C84	0.86405 (6)	0.00745 (10)	0.63442 (5)	0.0304 (3)
H84A	0.870272	−0.023107	0.611630	0.046*
H84B	0.848765	0.059427	0.623040	0.046*
H84C	0.840332	−0.022398	0.644692	0.046*
C85	0.93957 (8)	−0.06038 (11)	0.68994 (6)	0.0389 (4)
C86	1.00979 (5)	0.04090 (7)	0.56733 (4)	0.0157 (2)
H86A	1.045282	0.056475	0.570167	0.019*
H86B	1.008723	−0.018247	0.569140	0.019*
C87	0.97245 (5)	0.06773 (7)	0.52367 (4)	0.0148 (2)
C88	0.92583 (5)	0.02710 (7)	0.50459 (4)	0.0154 (2)
H88	0.918785	−0.018144	0.518897	0.019*
C89	0.88930 (5)	0.05047 (8)	0.46537 (4)	0.0160 (2)
C90	0.90065 (5)	0.11803 (8)	0.44519 (4)	0.0161 (2)
H90	0.876387	0.134892	0.418273	0.019*
C91	0.94626 (5)	0.16096 (8)	0.46337 (4)	0.0153 (2)
C92	0.98244 (5)	0.13392 (8)	0.50253 (4)	0.0150 (2)
C93	0.83728 (5)	0.00703 (8)	0.44521 (4)	0.0197 (3)
C94	0.83206 (6)	−0.06383 (10)	0.47262 (5)	0.0302 (3)
H94A	0.859244	−0.103121	0.475157	0.045*
H94B	0.798191	−0.089001	0.458906	0.045*
H94C	0.835419	−0.044691	0.501311	0.045*
C95	0.79377 (6)	0.06676 (10)	0.44139 (5)	0.0297 (3)
H95A	0.798818	0.089259	0.469794	0.044*
H95B	0.760428	0.039111	0.430272	0.044*
H95C	0.794301	0.110048	0.421672	0.044*
C96	0.83124 (6)	−0.02512 (10)	0.40052 (5)	0.0290 (3)
C97	0.95940 (5)	0.23872 (8)	0.44585 (4)	0.0172 (2)
H97A	0.964624	0.280455	0.468140	0.021*
H97B	0.992926	0.231049	0.442141	0.021*
C98	0.92172 (5)	0.27129 (7)	0.40415 (4)	0.0164 (2)
C99	0.93674 (5)	0.28045 (8)	0.36871 (4)	0.0172 (2)
H99	0.970087	0.262478	0.370950	0.021*
C100	0.90484 (5)	0.31498 (8)	0.32995 (4)	0.0176 (2)
C101	0.85628 (5)	0.34038 (8)	0.32806 (4)	0.0172 (2)
H101	0.833571	0.363469	0.302082	0.021*
C102	0.83956 (5)	0.33330 (7)	0.36284 (4)	0.0157 (2)
C103	0.87291 (5)	0.29953 (7)	0.40115 (4)	0.0160 (2)
C104	0.92452 (5)	0.32639 (9)	0.29263 (4)	0.0219 (3)
C105	0.88062 (6)	0.34802 (11)	0.25060 (5)	0.0318 (3)
H10C	0.854613	0.305370	0.243081	0.048*
H10D	0.894450	0.353982	0.227522	0.048*
H10E	0.864716	0.398535	0.254333	0.048*
C106	0.96444 (6)	0.39403 (11)	0.30437 (5)	0.0347 (4)
H10F	0.948639	0.443158	0.310070	0.052*
H10G	0.976432	0.403196	0.280440	0.052*
H10H	0.993799	0.379037	0.330128	0.052*
C107	0.95002 (9)	0.24934 (12)	0.28468 (6)	0.0455 (5)
H10I	0.979272	0.235361	0.310732	0.068*
H10J	0.962282	0.257886	0.260854	0.068*
H10K	0.924768	0.205617	0.277397	0.068*
C108	0.78615 (5)	0.36278 (8)	0.35857 (4)	0.0170 (2)
H10L	0.770278	0.323047	0.372113	0.020*
H10M	0.764498	0.365508	0.327635	0.020*
C109	0.78542 (5)	0.44437 (8)	0.37875 (4)	0.0161 (2)
C110	0.78873 (5)	0.51415 (8)	0.35700 (4)	0.0170 (2)
H110	0.793050	0.509633	0.330059	0.020*
C111	0.78596 (5)	0.59081 (8)	0.37322 (4)	0.0172 (2)
C112	0.77890 (5)	0.59522 (8)	0.41253 (4)	0.0171 (2)
H112	0.776269	0.646443	0.424009	0.021*
C113	0.77554 (5)	0.52669 (8)	0.43570 (4)	0.0159 (2)
C114	0.77970 (5)	0.45174 (8)	0.41864 (4)	0.0157 (2)
C115	0.78845 (5)	0.66510 (8)	0.34676 (5)	0.0212 (3)
C116	0.74051 (7)	0.66646 (10)	0.30540 (5)	0.0363 (4)
H11A	0.738527	0.616298	0.289588	0.054*
H11B	0.742855	0.711706	0.287439	0.054*
H11C	0.709518	0.672238	0.312745	0.054*
C117	0.83719 (7)	0.66094 (10)	0.33510 (6)	0.0341 (4)
H11D	0.867815	0.658489	0.361498	0.051*
H11E	0.839063	0.708707	0.318609	0.051*
H11F	0.835772	0.612952	0.317747	0.051*
C118	0.78990 (7)	0.74363 (9)	0.37100 (5)	0.0294 (3)
H11G	0.758231	0.748726	0.377412	0.044*
H11H	0.792523	0.788894	0.353150	0.044*
H11I	0.819863	0.743499	0.397926	0.044*
C119	0.76713 (5)	0.53510 (8)	0.47820 (4)	0.0171 (2)
H11J	0.738807	0.573781	0.474489	0.020*
H11K	0.756191	0.482681	0.485931	0.020*
C120	0.81478 (5)	0.56309 (8)	0.51477 (4)	0.0158 (2)
C121	0.81602 (5)	0.64018 (8)	0.53153 (4)	0.0158 (2)
H121	0.786246	0.673084	0.520271	0.019*
C122	0.85924 (5)	0.67055 (8)	0.56412 (4)	0.0164 (2)
C123	0.90271 (5)	0.62097 (8)	0.57903 (4)	0.0172 (2)
H123	0.933184	0.641098	0.600397	0.021*
C124	0.90317 (5)	0.54362 (8)	0.56390 (4)	0.0165 (2)
C125	0.85815 (5)	0.51428 (7)	0.53210 (4)	0.0163 (2)
C126	0.86034 (5)	0.75369 (8)	0.58379 (4)	0.0190 (3)
C127	0.86880 (7)	0.74422 (9)	0.63183 (5)	0.0287 (3)
H12B	0.840860	0.711822	0.634872	0.043*
H12C	0.868966	0.797177	0.644585	0.043*
H12D	0.901949	0.717627	0.646596	0.043*
C128	0.80992 (6)	0.79966 (8)	0.56207 (5)	0.0264 (3)
H12E	0.804304	0.807289	0.531542	0.040*
H12F	0.812078	0.852012	0.575936	0.040*
H12G	0.781105	0.769123	0.564811	0.040*
C129	0.90456 (6)	0.80303 (9)	0.57876 (5)	0.0251 (3)
C130	0.95097 (5)	0.49214 (8)	0.58050 (4)	0.0182 (3)
H13G	0.981631	0.527434	0.588295	0.022*
H13H	0.951787	0.456712	0.556913	0.022*
C140	0.95526 (5)	0.44042 (7)	0.61923 (4)	0.0151 (2)
H96A	0.7966 (7)	−0.0502 (10)	0.3867 (5)	0.023*
H21A	0.4566 (6)	0.4709 (10)	0.4123 (5)	0.018*
H18S	1.0681 (6)	−0.0983 (10)	0.6586 (5)	0.018*
H61A	0.7228 (7)	−0.2260 (10)	0.4432 (5)	0.023*
H17S	1.0711 (6)	0.0351 (10)	0.6825 (5)	0.018*
H19S	1.1450 (6)	−0.1673 (10)	0.6727 (5)	0.018*
H21B	0.4928 (6)	0.5457 (10)	0.4164 (5)	0.018*
H61B	0.6953 (7)	−0.2613 (10)	0.4737 (6)	0.023*
H61C	0.6893 (6)	−0.3061 (11)	0.4314 (5)	0.023*
H96B	0.8365 (6)	0.0164 (11)	0.3821 (5)	0.023*
H96C	0.8562 (7)	−0.0662 (11)	0.4023 (5)	0.023*
H12H	0.9045 (7)	0.8558 (11)	0.5908 (6)	0.029 (5)*
H12I	0.9370 (8)	0.7795 (12)	0.5931 (6)	0.033 (5)*
H85A	0.9162 (8)	−0.0917 (12)	0.7012 (6)	0.040 (5)*
H85B	0.9481 (8)	−0.0933 (13)	0.6677 (7)	0.047 (6)*
H12J	0.9000 (8)	0.8082 (12)	0.5479 (7)	0.038 (5)*
H85C	0.9711 (9)	−0.0521 (13)	0.7151 (7)	0.050 (6)*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cl1S	0.02178 (17)	0.0421 (2)	0.0482 (2)	−0.00608 (15)	0.00982 (16)	−0.01328 (18)
Cl2S	0.0351 (2)	0.0344 (2)	0.0443 (2)	0.01045 (16)	0.01988 (17)	0.00347 (17)
C9S	0.0222 (7)	0.0275 (7)	0.0217 (7)	0.0006 (6)	0.0030 (5)	−0.0003 (6)
C10S	0.0244 (7)	0.0275 (7)	0.0211 (7)	0.0019 (6)	0.0056 (5)	0.0061 (6)
C11S	0.0273 (8)	0.0494 (10)	0.0246 (7)	−0.0083 (7)	0.0051 (6)	0.0109 (7)
C12S	0.0540 (11)	0.0414 (10)	0.0264 (8)	−0.0243 (9)	0.0049 (8)	0.0033 (7)
C13S	0.0644 (13)	0.0270 (8)	0.0306 (9)	−0.0048 (8)	0.0107 (8)	−0.0020 (7)
C14S	0.0382 (9)	0.0320 (8)	0.0297 (8)	0.0072 (7)	0.0077 (7)	−0.0015 (7)
Cl3S	0.02420 (17)	0.0471 (2)	0.03114 (19)	−0.01186 (16)	0.00592 (14)	−0.01217 (17)
Cl4S	0.0496 (2)	0.01881 (16)	0.0377 (2)	0.00346 (15)	0.01489 (17)	0.00010 (15)
C15S	0.0208 (6)	0.0274 (7)	0.0149 (6)	−0.0038 (5)	0.0041 (5)	−0.0006 (5)
C16S	0.0288 (7)	0.0181 (6)	0.0176 (6)	0.0013 (5)	0.0075 (5)	0.0032 (5)
C17S	0.0218 (7)	0.0290 (7)	0.0234 (7)	0.0047 (6)	0.0052 (6)	0.0089 (6)
C18S	0.0250 (7)	0.0292 (8)	0.0243 (7)	−0.0071 (6)	0.0019 (6)	0.0036 (6)
C19S	0.0356 (8)	0.0198 (7)	0.0247 (7)	−0.0028 (6)	0.0083 (6)	−0.0021 (6)
C20S	0.0245 (7)	0.0268 (7)	0.0223 (7)	0.0043 (6)	0.0070 (6)	−0.0002 (6)
S1	0.02041 (16)	0.0383 (2)	0.02916 (18)	−0.00200 (15)	0.01032 (14)	0.00928 (16)
O1S	0.0231 (5)	0.0395 (6)	0.0296 (6)	−0.0018 (5)	0.0101 (4)	0.0103 (5)
C1S	0.0562 (12)	0.0441 (10)	0.0451 (10)	−0.0029 (9)	0.0324 (9)	0.0020 (8)
C2S	0.0276 (8)	0.0385 (9)	0.0431 (9)	−0.0028 (7)	0.0152 (7)	0.0115 (8)
S2	0.01965 (16)	0.02011 (16)	0.03596 (19)	−0.00169 (13)	0.01096 (14)	−0.00220 (14)
O2S	0.0376 (6)	0.0268 (6)	0.0736 (9)	−0.0149 (5)	0.0376 (7)	−0.0198 (6)
C3S	0.0846 (17)	0.0629 (14)	0.0717 (15)	−0.0429 (13)	0.0599 (14)	−0.0444 (12)
C4S	0.0199 (7)	0.0372 (9)	0.0438 (9)	−0.0011 (6)	0.0123 (7)	−0.0034 (7)
S3	0.01761 (14)	0.02047 (15)	0.01800 (15)	0.00136 (12)	0.00755 (12)	0.00363 (12)
O3S	0.0167 (4)	0.0260 (5)	0.0210 (5)	−0.0001 (4)	0.0097 (4)	0.0000 (4)
C5S	0.0182 (6)	0.0218 (7)	0.0305 (7)	0.0020 (5)	0.0101 (6)	0.0031 (6)
C6S	0.0219 (7)	0.0225 (7)	0.0325 (8)	−0.0020 (6)	0.0062 (6)	−0.0024 (6)
S4	0.01963 (15)	0.01919 (15)	0.02866 (17)	−0.00240 (12)	0.01100 (13)	−0.00236 (13)
O4S	0.0424 (7)	0.0242 (6)	0.0778 (9)	−0.0143 (5)	0.0434 (7)	−0.0188 (6)
C7S	0.0221 (7)	0.0343 (9)	0.0531 (11)	0.0044 (6)	0.0134 (7)	−0.0006 (8)
C8S	0.0510 (10)	0.0270 (8)	0.0543 (11)	−0.0089 (7)	0.0363 (9)	−0.0157 (8)
O1	0.0199 (5)	0.0177 (4)	0.0285 (5)	0.0038 (4)	0.0125 (4)	0.0060 (4)
O2	0.0202 (5)	0.0186 (4)	0.0218 (5)	0.0011 (4)	0.0096 (4)	0.0005 (4)
O3	0.0247 (5)	0.0261 (5)	0.0177 (5)	0.0012 (4)	0.0055 (4)	0.0008 (4)
O4	0.0301 (5)	0.0323 (6)	0.0209 (5)	0.0133 (4)	0.0138 (4)	0.0063 (4)
O5	0.0227 (5)	0.0174 (4)	0.0266 (5)	0.0019 (4)	0.0138 (4)	0.0038 (4)
O6	0.0201 (5)	0.0146 (4)	0.0254 (5)	0.0020 (4)	0.0058 (4)	0.0005 (4)
C1	0.0148 (6)	0.0151 (6)	0.0180 (6)	−0.0005 (5)	0.0048 (5)	−0.0010 (5)
C2	0.0164 (6)	0.0146 (6)	0.0171 (6)	−0.0006 (5)	0.0039 (5)	0.0012 (5)
C3	0.0165 (6)	0.0168 (6)	0.0188 (6)	0.0025 (5)	0.0044 (5)	0.0021 (5)
C4	0.0181 (6)	0.0183 (6)	0.0173 (6)	0.0003 (5)	0.0059 (5)	−0.0005 (5)
C5	0.0221 (6)	0.0167 (6)	0.0142 (6)	0.0008 (5)	0.0053 (5)	0.0010 (5)
C5A	0.030 (2)	0.113 (8)	0.016 (2)	−0.009 (4)	0.0092 (16)	0.007 (4)
C6	0.0167 (6)	0.0137 (6)	0.0155 (6)	0.0000 (5)	0.0022 (5)	−0.0010 (5)
C7	0.0395 (9)	0.0455 (10)	0.0234 (8)	0.0175 (8)	0.0109 (7)	−0.0017 (7)
C8	0.0312 (8)	0.0518 (10)	0.0305 (8)	0.0211 (8)	0.0176 (7)	0.0153 (8)
C9	0.0449 (10)	0.0353 (9)	0.0644 (12)	−0.0033 (8)	0.0398 (10)	−0.0014 (9)
C10	0.0186 (6)	0.0161 (6)	0.0145 (6)	0.0026 (5)	0.0028 (5)	0.0008 (5)
C11	0.0168 (6)	0.0150 (6)	0.0148 (6)	0.0041 (5)	0.0023 (5)	0.0017 (5)
C12	0.0195 (6)	0.0180 (6)	0.0149 (6)	0.0039 (5)	0.0063 (5)	0.0001 (5)
C13	0.0186 (6)	0.0191 (6)	0.0168 (6)	0.0006 (5)	0.0049 (5)	0.0007 (5)
C14	0.062 (8)	0.066 (8)	0.078 (9)	−0.043 (7)	0.059 (8)	−0.043 (7)
C15	0.0190 (6)	0.0170 (6)	0.0144 (6)	0.0064 (5)	0.0043 (5)	0.0017 (5)
C16	0.0150 (6)	0.0167 (6)	0.0170 (6)	0.0043 (5)	0.0047 (5)	0.0038 (5)
C17	0.0218 (7)	0.0275 (7)	0.0227 (7)	−0.0049 (6)	0.0081 (5)	−0.0013 (6)
C18	0.0320 (11)	0.0472 (15)	0.0318 (12)	−0.0029 (10)	0.0137 (9)	0.0130 (11)
C19	0.0456 (19)	0.0429 (19)	0.0453 (19)	−0.0259 (14)	0.0273 (16)	−0.0220 (15)
C20	0.0203 (10)	0.0358 (12)	0.0502 (16)	0.0001 (9)	0.0146 (11)	−0.0031 (12)
C21	0.0232 (7)	0.0179 (6)	0.0170 (6)	0.0070 (5)	0.0078 (5)	0.0017 (5)
C22	0.0211 (6)	0.0212 (6)	0.0158 (6)	0.0087 (5)	0.0086 (5)	0.0004 (5)
C23	0.0204 (6)	0.0233 (7)	0.0186 (6)	0.0046 (5)	0.0097 (5)	−0.0002 (5)
C24	0.0208 (6)	0.0248 (7)	0.0152 (6)	0.0069 (5)	0.0077 (5)	0.0019 (5)
C26	0.0203 (6)	0.0206 (6)	0.0180 (6)	0.0057 (5)	0.0096 (5)	−0.0004 (5)
C27	0.0209 (7)	0.0284 (7)	0.0214 (7)	0.0012 (6)	0.0088 (5)	0.0028 (6)
C28	0.0317 (8)	0.0423 (9)	0.0271 (8)	−0.0095 (7)	0.0078 (6)	0.0081 (7)
C29	0.0217 (7)	0.0401 (9)	0.0389 (9)	0.0047 (7)	0.0108 (6)	0.0003 (7)
C30	0.0250 (7)	0.0325 (8)	0.0236 (7)	−0.0025 (6)	0.0082 (6)	−0.0022 (6)
C31	0.0252 (7)	0.0234 (7)	0.0186 (6)	0.0030 (5)	0.0082 (5)	0.0029 (5)
C32	0.0247 (7)	0.0170 (6)	0.0189 (6)	0.0020 (5)	0.0081 (5)	0.0017 (5)
C33	0.0203 (6)	0.0221 (7)	0.0208 (6)	0.0002 (5)	0.0079 (5)	0.0010 (5)
C34	0.0243 (7)	0.0227 (7)	0.0188 (6)	−0.0021 (5)	0.0086 (5)	0.0001 (5)
C35	0.0243 (7)	0.0194 (6)	0.0165 (6)	−0.0005 (5)	0.0054 (5)	0.0004 (5)
C36	0.0223 (6)	0.0148 (6)	0.0205 (6)	0.0020 (5)	0.0071 (5)	−0.0011 (5)
C37	0.0278 (7)	0.0167 (6)	0.0190 (6)	0.0026 (5)	0.0114 (5)	0.0002 (5)
C38	0.0259 (7)	0.0404 (9)	0.0181 (7)	0.0006 (6)	0.0104 (6)	0.0041 (6)
C39	0.0878 (17)	0.0535 (12)	0.0548 (13)	0.0187 (12)	0.0567 (13)	0.0106 (10)
C40	0.0988 (19)	0.0491 (12)	0.0743 (16)	−0.0232 (12)	0.0678 (15)	−0.0035 (11)
C41	0.029 (2)	0.098 (6)	0.0160 (18)	0.020 (3)	0.0080 (16)	0.002 (3)
C42	0.0222 (6)	0.0195 (6)	0.0199 (6)	0.0012 (5)	0.0071 (5)	−0.0020 (5)
C43	0.0178 (6)	0.0187 (6)	0.0213 (6)	0.0019 (5)	0.0058 (5)	−0.0003 (5)
C44	0.0243 (7)	0.0236 (7)	0.0178 (6)	0.0046 (5)	0.0088 (5)	0.0018 (5)
C45	0.0206 (6)	0.0203 (6)	0.0202 (6)	0.0030 (5)	0.0072 (5)	0.0040 (5)
C46	0.0154 (6)	0.0179 (6)	0.0198 (6)	0.0016 (5)	0.0048 (5)	0.0008 (5)
C47	0.0128 (6)	0.0199 (6)	0.0172 (6)	0.0008 (5)	0.0048 (5)	0.0000 (5)
C48	0.0152 (6)	0.0180 (6)	0.0204 (6)	0.0015 (5)	0.0066 (5)	0.0033 (5)
C49	0.0340 (8)	0.0218 (7)	0.0236 (7)	0.0049 (6)	0.0137 (6)	0.0064 (6)
C50	0.0431 (9)	0.0300 (8)	0.0363 (9)	0.0018 (7)	0.0241 (8)	0.0091 (7)
C51	0.0377 (9)	0.0507 (11)	0.0464 (11)	0.0152 (8)	0.0146 (8)	0.0303 (9)
C52	0.0955 (17)	0.0198 (8)	0.0386 (10)	−0.0038 (9)	0.0361 (11)	0.0031 (7)
C53	0.0144 (6)	0.0179 (6)	0.0194 (6)	0.0006 (5)	0.0069 (5)	0.0003 (5)
C54	0.0159 (6)	0.0166 (6)	0.0161 (6)	−0.0006 (5)	0.0077 (5)	0.0021 (5)
C55	0.0170 (6)	0.0162 (6)	0.0184 (6)	0.0024 (5)	0.0072 (5)	0.0031 (5)
C56	0.0184 (6)	0.0158 (6)	0.0184 (6)	0.0002 (5)	0.0070 (5)	0.0025 (5)
C57	0.0175 (6)	0.0188 (6)	0.0175 (6)	−0.0011 (5)	0.0047 (5)	0.0028 (5)
C58	0.0169 (6)	0.0179 (6)	0.0187 (6)	0.0012 (5)	0.0078 (5)	0.0053 (5)
C59	0.0188 (6)	0.0140 (6)	0.0196 (6)	0.0004 (5)	0.0098 (5)	0.0035 (5)
C60	0.0224 (7)	0.0167 (6)	0.0214 (7)	0.0000 (5)	0.0062 (5)	−0.0007 (5)
C61	0.0260 (7)	0.0175 (7)	0.0302 (8)	0.0030 (6)	0.0068 (6)	−0.0028 (6)
C62	0.0389 (8)	0.0252 (7)	0.0239 (7)	0.0005 (6)	0.0117 (6)	−0.0024 (6)
C63	0.0261 (7)	0.0189 (7)	0.0305 (8)	−0.0034 (6)	0.0070 (6)	−0.0004 (6)
C64	0.0167 (6)	0.0192 (6)	0.0205 (6)	0.0027 (5)	0.0066 (5)	0.0051 (5)
C131	0.0214 (6)	0.0161 (6)	0.0164 (6)	0.0006 (5)	0.0043 (5)	−0.0008 (5)
C132	0.0247 (7)	0.0236 (7)	0.0221 (7)	0.0060 (6)	0.0121 (6)	0.0041 (5)
C134	0.0228 (6)	0.0203 (6)	0.0177 (6)	0.0071 (5)	0.0112 (5)	0.0014 (5)
C135	0.0247 (7)	0.0201 (6)	0.0183 (6)	0.0063 (5)	0.0118 (5)	0.0022 (5)
C136	0.039 (5)	0.053 (7)	0.044 (6)	−0.019 (4)	−0.001 (4)	0.030 (5)
C138	0.024 (5)	0.043 (6)	0.039 (5)	−0.011 (4)	0.017 (4)	−0.002 (4)
O7	0.0198 (4)	0.0164 (4)	0.0183 (4)	0.0057 (3)	0.0092 (4)	0.0039 (4)
O8	0.0214 (4)	0.0138 (4)	0.0203 (4)	−0.0004 (4)	0.0102 (4)	−0.0005 (4)
O9	0.0166 (4)	0.0212 (5)	0.0155 (4)	−0.0027 (4)	0.0029 (3)	0.0012 (4)
O10	0.0230 (5)	0.0227 (5)	0.0173 (4)	0.0068 (4)	0.0101 (4)	0.0037 (4)
O11	0.0209 (5)	0.0151 (4)	0.0233 (5)	0.0009 (4)	0.0124 (4)	0.0022 (4)
O12	0.0244 (5)	0.0129 (4)	0.0245 (5)	0.0032 (4)	0.0069 (4)	−0.0021 (4)
C65	0.0137 (5)	0.0135 (6)	0.0162 (6)	−0.0011 (4)	0.0050 (5)	−0.0023 (5)
C67	0.0195 (6)	0.0151 (6)	0.0194 (6)	0.0045 (5)	0.0065 (5)	0.0014 (5)
C68	0.0213 (6)	0.0182 (6)	0.0183 (6)	0.0029 (5)	0.0092 (5)	−0.0002 (5)
C69	0.0212 (6)	0.0155 (6)	0.0144 (6)	0.0009 (5)	0.0059 (5)	0.0013 (5)
C70	0.0152 (6)	0.0117 (5)	0.0153 (6)	0.0003 (4)	0.0029 (5)	−0.0008 (5)
C71	0.0322 (8)	0.0256 (7)	0.0227 (7)	0.0106 (6)	0.0164 (6)	0.0048 (6)
C72	0.0535 (11)	0.0495 (11)	0.0248 (8)	0.0203 (9)	0.0174 (8)	−0.0047 (7)
C73	0.0522 (11)	0.0435 (10)	0.0561 (12)	−0.0006 (9)	0.0430 (10)	0.0001 (9)
C74	0.0508 (11)	0.0460 (10)	0.0409 (9)	0.0310 (9)	0.0332 (9)	0.0166 (8)
C75	0.0162 (6)	0.0124 (6)	0.0142 (6)	0.0022 (5)	0.0031 (5)	−0.0002 (5)
C76	0.0142 (5)	0.0126 (6)	0.0145 (6)	0.0023 (4)	0.0020 (4)	0.0008 (5)
C77	0.0189 (6)	0.0188 (6)	0.0148 (6)	−0.0003 (5)	0.0063 (5)	−0.0016 (5)
C78	0.0195 (6)	0.0196 (6)	0.0173 (6)	−0.0037 (5)	0.0059 (5)	−0.0007 (5)
C79	0.0183 (6)	0.0145 (6)	0.0163 (6)	−0.0016 (5)	0.0030 (5)	−0.0014 (5)
C80	0.0149 (6)	0.0142 (6)	0.0134 (6)	0.0036 (5)	0.0021 (4)	0.0013 (5)
C81	0.0132 (5)	0.0140 (6)	0.0153 (6)	0.0021 (4)	0.0034 (4)	0.0025 (5)
C82	0.0330 (8)	0.0295 (8)	0.0242 (7)	−0.0150 (6)	0.0153 (6)	−0.0078 (6)
C83	0.0684 (14)	0.0615 (13)	0.0498 (11)	−0.0419 (11)	0.0467 (11)	−0.0295 (10)
C84	0.0239 (7)	0.0322 (8)	0.0378 (9)	−0.0077 (6)	0.0143 (6)	−0.0059 (7)
C85	0.0433 (10)	0.0398 (10)	0.0260 (8)	−0.0195 (8)	0.0031 (7)	0.0099 (7)
C86	0.0173 (6)	0.0139 (6)	0.0147 (6)	0.0033 (5)	0.0042 (5)	−0.0002 (5)
C87	0.0174 (6)	0.0142 (6)	0.0132 (6)	0.0045 (5)	0.0058 (5)	−0.0015 (5)
C88	0.0192 (6)	0.0139 (6)	0.0143 (6)	0.0014 (5)	0.0073 (5)	−0.0002 (5)
C89	0.0163 (6)	0.0168 (6)	0.0152 (6)	0.0008 (5)	0.0059 (5)	−0.0021 (5)
C90	0.0164 (6)	0.0172 (6)	0.0138 (6)	0.0029 (5)	0.0045 (5)	0.0004 (5)
C91	0.0174 (6)	0.0151 (6)	0.0146 (6)	0.0028 (5)	0.0073 (5)	−0.0003 (5)
C92	0.0139 (6)	0.0155 (6)	0.0158 (6)	0.0011 (5)	0.0053 (5)	−0.0024 (5)
C93	0.0183 (6)	0.0227 (7)	0.0165 (6)	−0.0038 (5)	0.0044 (5)	0.0014 (5)
C94	0.0256 (7)	0.0336 (8)	0.0272 (7)	−0.0113 (6)	0.0044 (6)	0.0071 (6)
C95	0.0166 (6)	0.0362 (8)	0.0322 (8)	−0.0002 (6)	0.0039 (6)	−0.0001 (7)
C96	0.0303 (8)	0.0335 (8)	0.0224 (7)	−0.0135 (7)	0.0085 (6)	−0.0082 (6)
C97	0.0160 (6)	0.0180 (6)	0.0162 (6)	0.0002 (5)	0.0041 (5)	0.0019 (5)
C98	0.0188 (6)	0.0122 (6)	0.0168 (6)	−0.0004 (5)	0.0049 (5)	0.0003 (5)
C99	0.0165 (6)	0.0161 (6)	0.0191 (6)	0.0003 (5)	0.0064 (5)	0.0001 (5)
C100	0.0209 (6)	0.0152 (6)	0.0173 (6)	−0.0011 (5)	0.0075 (5)	−0.0005 (5)
C101	0.0204 (6)	0.0143 (6)	0.0153 (6)	0.0012 (5)	0.0045 (5)	0.0009 (5)
C102	0.0171 (6)	0.0122 (6)	0.0174 (6)	0.0002 (5)	0.0055 (5)	−0.0018 (5)
C103	0.0206 (6)	0.0130 (6)	0.0154 (6)	−0.0005 (5)	0.0078 (5)	−0.0008 (5)
C104	0.0245 (7)	0.0246 (7)	0.0190 (6)	0.0024 (6)	0.0105 (5)	0.0040 (5)
C105	0.0284 (8)	0.0493 (10)	0.0172 (7)	−0.0054 (7)	0.0076 (6)	0.0024 (7)
C106	0.0274 (8)	0.0498 (10)	0.0258 (8)	−0.0099 (7)	0.0082 (6)	0.0087 (7)
C107	0.0703 (13)	0.0417 (10)	0.0428 (10)	0.0211 (9)	0.0425 (10)	0.0112 (8)
C108	0.0169 (6)	0.0156 (6)	0.0174 (6)	0.0005 (5)	0.0047 (5)	−0.0017 (5)
C109	0.0125 (5)	0.0164 (6)	0.0182 (6)	0.0007 (5)	0.0040 (5)	−0.0019 (5)
C110	0.0157 (6)	0.0187 (6)	0.0161 (6)	0.0014 (5)	0.0051 (5)	0.0001 (5)
C111	0.0142 (6)	0.0161 (6)	0.0205 (6)	0.0004 (5)	0.0051 (5)	0.0022 (5)
C112	0.0154 (6)	0.0136 (6)	0.0220 (6)	0.0000 (5)	0.0064 (5)	−0.0018 (5)
C113	0.0122 (5)	0.0175 (6)	0.0176 (6)	0.0000 (5)	0.0046 (5)	−0.0012 (5)
C114	0.0128 (5)	0.0141 (6)	0.0194 (6)	−0.0009 (4)	0.0047 (5)	0.0009 (5)
C115	0.0245 (7)	0.0165 (6)	0.0237 (7)	0.0007 (5)	0.0099 (6)	0.0040 (5)
C116	0.0405 (9)	0.0291 (8)	0.0283 (8)	−0.0020 (7)	−0.0008 (7)	0.0104 (7)
C117	0.0402 (9)	0.0252 (8)	0.0478 (10)	0.0020 (7)	0.0289 (8)	0.0099 (7)
C118	0.0405 (9)	0.0166 (7)	0.0326 (8)	0.0009 (6)	0.0151 (7)	0.0036 (6)
C119	0.0166 (6)	0.0162 (6)	0.0195 (6)	0.0000 (5)	0.0077 (5)	−0.0018 (5)
C120	0.0176 (6)	0.0143 (6)	0.0168 (6)	0.0005 (5)	0.0079 (5)	0.0005 (5)
C121	0.0164 (6)	0.0145 (6)	0.0177 (6)	0.0029 (5)	0.0076 (5)	0.0018 (5)
C122	0.0195 (6)	0.0134 (6)	0.0170 (6)	0.0019 (5)	0.0075 (5)	0.0004 (5)
C123	0.0178 (6)	0.0173 (6)	0.0149 (6)	0.0017 (5)	0.0042 (5)	0.0011 (5)
C124	0.0195 (6)	0.0154 (6)	0.0163 (6)	0.0038 (5)	0.0083 (5)	0.0042 (5)
C125	0.0222 (6)	0.0122 (6)	0.0172 (6)	0.0015 (5)	0.0103 (5)	0.0011 (5)
C126	0.0192 (6)	0.0150 (6)	0.0218 (6)	0.0023 (5)	0.0060 (5)	−0.0033 (5)
C127	0.0386 (8)	0.0250 (7)	0.0231 (7)	0.0013 (6)	0.0118 (6)	−0.0066 (6)
C128	0.0221 (7)	0.0163 (6)	0.0364 (8)	0.0049 (5)	0.0051 (6)	−0.0067 (6)
C129	0.0228 (7)	0.0170 (7)	0.0342 (8)	−0.0006 (5)	0.0086 (6)	−0.0026 (6)
C130	0.0201 (6)	0.0168 (6)	0.0188 (6)	0.0062 (5)	0.0082 (5)	0.0048 (5)
C140	0.0157 (6)	0.0131 (6)	0.0157 (6)	0.0000 (5)	0.0047 (5)	0.0005 (5)

Geometric parameters (Å, º)

Cl1S—C9S	1.7285 (15)	C52—H52A	0.9800
Cl2S—C10S	1.7292 (16)	C52—H52B	0.9800
C9S—C10S	1.389 (2)	C52—H52C	0.9800
C9S—C14S	1.389 (2)	C53—H53A	0.9900
C10S—C11S	1.388 (2)	C53—H53B	0.9900
C11S—H11S	0.9500	C53—C54	1.5176 (17)
C11S—C12S	1.383 (3)	C54—C55	1.4001 (18)
C12S—H12S	0.9500	C54—C59	1.3982 (18)
C12S—C13S	1.382 (3)	C55—H55	0.9500
C13S—H13S	0.9500	C55—C56	1.3934 (18)
C13S—C14S	1.377 (3)	C56—C57	1.3951 (18)
C14S—H14S	0.9500	C56—C60	1.5335 (18)
Cl3S—C15S	1.7328 (14)	C57—H57	0.9500
Cl4S—C16S	1.7323 (14)	C57—C58	1.3891 (19)
C15S—C16S	1.385 (2)	C58—C59	1.4044 (18)
C15S—C20S	1.388 (2)	C58—C64	1.5082 (17)
C16S—C17S	1.387 (2)	C60—C61	1.5289 (19)
C17S—C18S	1.381 (2)	C60—C62	1.539 (2)
C17S—H17S	0.930 (17)	C60—C63	1.537 (2)
C18S—C19S	1.389 (2)	C61—H61A	1.011 (17)
C18S—H18S	0.942 (17)	C61—H61B	0.944 (18)
C19S—C20S	1.382 (2)	C61—H61C	0.964 (18)
C19S—H19S	0.914 (17)	C62—H62A	0.9800
C20S—H20S	0.9500	C62—H62B	0.9800
S1—O1S	1.5088 (11)	C62—H62C	0.9800
S1—C1S	1.7854 (19)	C63—H63A	0.9800
S1—C2S	1.7849 (17)	C63—H63B	0.9800
C1S—H1SA	0.9800	C63—H63C	0.9800
C1S—H1SB	0.9800	C64—H64A	0.9900
C1S—H1SC	0.9800	C64—H64B	0.9900
C2S—H2SA	0.9800	C131—H131	0.9500
C2S—H2SB	0.9800	C135—H135	0.9500
C2S—H2SC	0.9800	C136—H13A	0.9800
S2—O2S	1.5086 (11)	C136—H13B	0.9800
S2—C3S	1.766 (2)	C136—H13C	0.9800
S2—C4S	1.7688 (16)	C138—H13D	0.9800
C3S—H3SA	0.9800	C138—H13E	0.9800
C3S—H3SB	0.9800	C138—H13F	0.9800
C3S—H3SC	0.9800	O7—H7	0.8400
C4S—H4SA	0.9800	O7—C65	1.3781 (15)
C4S—H4SB	0.9800	O8—H8	0.8400
C4S—H4SC	0.9800	O8—C81	1.3841 (15)
S3—O3S	1.5146 (9)	O9—H9	0.8400
S3—C5S	1.7845 (14)	O9—C92	1.3770 (15)
S3—C6S	1.7891 (15)	O10—H10	0.8400
C5S—H5SA	0.9800	O10—C103	1.3679 (15)
C5S—H5SB	0.9800	O11—H11	0.8400
C5S—H5SC	0.9800	O11—C114	1.3875 (15)
C6S—H6SA	0.9800	O12—H12A	0.8400
C6S—H6SB	0.9800	O12—C125	1.3763 (15)
C6S—H6SC	0.9800	C65—C70	1.3994 (18)
S4—O4S	1.5135 (11)	C65—C140	1.3998 (17)
S4—C7S	1.7701 (16)	C67—H67	0.9500
S4—C8S	1.7750 (16)	C67—C68	1.3915 (18)
C7S—H7SA	0.9800	C67—C140	1.3960 (18)
C7S—H7SB	0.9800	C68—C69	1.3962 (18)
C7S—H7SC	0.9800	C68—C71	1.5352 (18)
C8S—H8SA	0.9800	C69—H69	0.9500
C8S—H8SB	0.9800	C69—C70	1.3887 (18)
C8S—H8SC	0.9800	C70—C75	1.5142 (16)
O1—H1	0.8400	C71—C72	1.531 (2)
O1—C1	1.3738 (16)	C71—C73	1.529 (2)
O2—H2	0.8400	C71—C74	1.528 (2)
O2—C16	1.3845 (16)	C72—H72A	0.9800
O3—H3	0.8400	C72—H72B	0.9800
O3—C26	1.3715 (17)	C72—H72C	0.9800
O4—H4	0.8400	C73—H73A	0.9800
O4—C37	1.3655 (16)	C73—H73B	0.9800
O5—H5	0.8400	C73—H73C	0.9800
O5—C48	1.3910 (16)	C74—H74A	0.9800
O6—H6	0.8400	C74—H74B	0.9800
O6—C59	1.3721 (16)	C74—H74C	0.9800
C1—C2	1.3995 (18)	C75—H75A	0.9900
C1—C6	1.3971 (18)	C75—H75B	0.9900
C2—C3	1.3930 (18)	C75—C76	1.5174 (17)
C2—C64	1.5218 (18)	C76—C77	1.3979 (18)
C3—H3A	0.9500	C76—C81	1.3918 (18)
C3—C4	1.3961 (18)	C77—H77	0.9500
C4—C5	1.3958 (18)	C77—C78	1.3909 (18)
C4—C132	1.5320 (18)	C78—C79	1.3972 (19)
C5—H5A	0.9500	C78—C82	1.5339 (19)
C5—C6	1.3900 (18)	C79—H79	0.9500
C5A—H5AA	0.9800	C79—C80	1.3921 (18)
C5A—H5AB	0.9800	C80—C81	1.4022 (17)
C5A—H5AC	0.9800	C80—C86	1.5193 (17)
C5A—C38	1.549 (8)	C82—C83	1.532 (2)
C6—C10	1.5169 (17)	C82—C84	1.535 (2)
C7—H7A	0.9800	C82—C85	1.534 (3)
C7—H7B	0.9800	C83—H83A	0.9800
C7—H7C	0.9800	C83—H83B	0.9800
C7—C132	1.536 (2)	C83—H83C	0.9800
C8—H8A	0.9800	C84—H84A	0.9800
C8—H8B	0.9800	C84—H84B	0.9800
C8—H8C	0.9800	C84—H84C	0.9800
C8—C132	1.529 (2)	C85—H85A	1.00 (2)
C9—H9A	0.9800	C85—H85B	1.01 (2)
C9—H9B	0.9800	C85—H85C	0.98 (2)
C9—H9C	0.9800	C86—H86A	0.9900
C9—C132	1.530 (2)	C86—H86B	0.9900
C10—H10A	0.9900	C86—C87	1.5187 (17)
C10—H10B	0.9900	C87—C88	1.3955 (18)
C10—C11	1.5180 (18)	C87—C92	1.3902 (18)
C11—C12	1.3903 (19)	C88—H88	0.9500
C11—C16	1.3966 (18)	C88—C89	1.3910 (17)
C12—H12	0.9500	C89—C90	1.4053 (18)
C12—C13	1.3936 (19)	C89—C93	1.5378 (18)
C13—C17	1.5323 (19)	C90—H90	0.9500
C13—C131	1.3938 (19)	C90—C91	1.3899 (18)
C14—H14A	0.9800	C91—C92	1.4046 (17)
C14—H14B	0.9800	C91—C97	1.5201 (17)
C14—H14C	0.9800	C93—C94	1.5322 (19)
C14—C17	1.394 (10)	C93—C95	1.536 (2)
C15—C16	1.3991 (18)	C93—C96	1.534 (2)
C15—C21	1.5173 (18)	C94—H94A	0.9800
C15—C131	1.3960 (19)	C94—H94B	0.9800
C17—C18	1.525 (3)	C94—H94C	0.9800
C17—C19	1.501 (3)	C95—H95A	0.9800
C17—C20	1.566 (3)	C95—H95B	0.9800
C17—C136	1.649 (10)	C95—H95C	0.9800
C17—C138	1.564 (11)	C96—H96A	0.997 (17)
C18—H18A	0.9800	C96—H96B	0.971 (18)
C18—H18B	0.9800	C96—H96C	0.962 (18)
C18—H18C	0.9800	C97—H97A	0.9900
C19—H19A	0.9800	C97—H97B	0.9900
C19—H19B	0.9800	C97—C98	1.5083 (17)
C19—H19C	0.9800	C98—C99	1.3943 (18)
C20—H20A	0.9800	C98—C103	1.4039 (18)
C20—H20B	0.9800	C99—H99	0.9500
C20—H20C	0.9800	C99—C100	1.4005 (18)
C21—C22	1.5226 (18)	C100—C101	1.3925 (19)
C21—H21A	0.997 (17)	C100—C104	1.5391 (18)
C21—H21B	0.973 (17)	C101—H101	0.9500
C22—C26	1.3948 (19)	C101—C102	1.3993 (18)
C22—C135	1.394 (2)	C102—C103	1.3980 (18)
C23—C24	1.402 (2)	C102—C108	1.5195 (17)
C23—C27	1.537 (2)	C104—C105	1.533 (2)
C23—C135	1.3939 (19)	C104—C106	1.531 (2)
C24—H24	0.9500	C104—C107	1.536 (2)
C24—C134	1.386 (2)	C105—H10C	0.9800
C26—C134	1.4061 (18)	C105—H10D	0.9800
C27—C28	1.532 (2)	C105—H10E	0.9800
C27—C29	1.541 (2)	C106—H10F	0.9800
C27—C30	1.537 (2)	C106—H10G	0.9800
C28—H28A	0.9800	C106—H10H	0.9800
C28—H28B	0.9800	C107—H10I	0.9800
C28—H28C	0.9800	C107—H10J	0.9800
C29—H29A	0.9800	C107—H10K	0.9800
C29—H29B	0.9800	C108—H10L	0.9900
C29—H29C	0.9800	C108—H10M	0.9900
C30—H30A	0.9800	C108—C109	1.5220 (17)
C30—H30B	0.9800	C109—C110	1.3920 (18)
C30—H30C	0.9800	C109—C114	1.3987 (18)
C31—H31A	0.9900	C110—H110	0.9500
C31—H31B	0.9900	C110—C111	1.4017 (18)
C31—C32	1.5087 (18)	C111—C112	1.3935 (19)
C31—C134	1.5213 (19)	C111—C115	1.5372 (18)
C32—C33	1.3900 (19)	C112—H112	0.9500
C32—C37	1.4015 (19)	C112—C113	1.4015 (18)
C33—H33	0.9500	C113—C114	1.3958 (18)
C33—C34	1.3993 (19)	C113—C119	1.5217 (17)
C34—C35	1.396 (2)	C115—C116	1.534 (2)
C34—C38	1.5393 (19)	C115—C117	1.537 (2)
C35—H35	0.9500	C115—C118	1.532 (2)
C35—C36	1.3984 (19)	C116—H11A	0.9800
C36—C37	1.4013 (19)	C116—H11B	0.9800
C36—C42	1.5231 (19)	C116—H11C	0.9800
C38—C39	1.522 (3)	C117—H11D	0.9800
C38—C40	1.530 (3)	C117—H11E	0.9800
C38—C41	1.550 (7)	C117—H11F	0.9800
C39—H39A	0.9800	C118—H11G	0.9800
C39—H39B	0.9800	C118—H11H	0.9800
C39—H39C	0.9800	C118—H11I	0.9800
C40—H40A	0.9800	C119—H11J	0.9900
C40—H40B	0.9800	C119—H11K	0.9900
C40—H40C	0.9800	C119—C120	1.5144 (17)
C41—H41A	0.9800	C120—C121	1.3980 (17)
C41—H41B	0.9800	C120—C125	1.3954 (18)
C41—H41C	0.9800	C121—H121	0.9500
C42—H42A	0.9900	C121—C122	1.3923 (18)
C42—H42B	0.9900	C122—C123	1.3988 (18)
C42—C43	1.5221 (18)	C122—C126	1.5300 (17)
C43—C44	1.3953 (19)	C123—H123	0.9500
C43—C48	1.3954 (19)	C123—C124	1.3875 (18)
C44—H44	0.9500	C124—C125	1.4044 (18)
C44—C45	1.3987 (19)	C124—C130	1.5089 (17)
C45—C46	1.3980 (19)	C126—C127	1.539 (2)
C45—C49	1.5406 (19)	C126—C128	1.5308 (18)
C46—H46	0.9500	C126—C129	1.536 (2)
C46—C47	1.3962 (18)	C127—H12B	0.9800
C47—C48	1.3943 (18)	C127—H12C	0.9800
C47—C53	1.5192 (18)	C127—H12D	0.9800
C49—C50	1.531 (2)	C128—H12E	0.9800
C49—C51	1.534 (2)	C128—H12F	0.9800
C49—C52	1.531 (2)	C128—H12G	0.9800
C50—H50A	0.9800	C129—H12H	0.968 (19)
C50—H50B	0.9800	C129—H12I	0.94 (2)
C50—H50C	0.9800	C129—H12J	0.99 (2)
C51—H51A	0.9800	C130—H13G	0.9900
C51—H51B	0.9800	C130—H13H	0.9900
C51—H51C	0.9800	C130—C140	1.5207 (17)
C10S—C9S—Cl1S	120.63 (12)	C58—C57—H57	118.6
C10S—C9S—C14S	120.39 (15)	C57—C58—C59	118.57 (12)
C14S—C9S—Cl1S	118.98 (12)	C57—C58—C64	119.82 (12)
C9S—C10S—Cl2S	120.59 (12)	C59—C58—C64	121.58 (12)
C11S—C10S—Cl2S	119.77 (13)	O6—C59—C54	123.16 (12)
C11S—C10S—C9S	119.64 (15)	O6—C59—C58	116.18 (11)
C10S—C11S—H11S	120.2	C54—C59—C58	120.65 (12)
C12S—C11S—C10S	119.58 (17)	C56—C60—C62	108.67 (11)
C12S—C11S—H11S	120.2	C56—C60—C63	108.71 (11)
C11S—C12S—H12S	119.7	C61—C60—C56	112.12 (11)
C13S—C12S—C11S	120.63 (16)	C61—C60—C62	108.59 (12)
C13S—C12S—H12S	119.7	C61—C60—C63	108.49 (12)
C12S—C13S—H13S	120.0	C63—C60—C62	110.26 (12)
C14S—C13S—C12S	120.09 (17)	C60—C61—H61A	111.1 (10)
C14S—C13S—H13S	120.0	C60—C61—H61B	109.9 (10)
C9S—C14S—H14S	120.2	C60—C61—H61C	110.5 (10)
C13S—C14S—C9S	119.66 (17)	H61A—C61—H61B	108.6 (14)
C13S—C14S—H14S	120.2	H61A—C61—H61C	107.9 (14)
C16S—C15S—Cl3S	120.56 (11)	H61B—C61—H61C	108.7 (15)
C16S—C15S—C20S	120.11 (13)	C60—C62—H62A	109.5
C20S—C15S—Cl3S	119.32 (11)	C60—C62—H62B	109.5
C15S—C16S—Cl4S	120.93 (11)	C60—C62—H62C	109.5
C15S—C16S—C17S	120.06 (13)	H62A—C62—H62B	109.5
C17S—C16S—Cl4S	119.01 (11)	H62A—C62—H62C	109.5
C16S—C17S—H17S	117.7 (10)	H62B—C62—H62C	109.5
C18S—C17S—C16S	119.59 (14)	C60—C63—H63A	109.5
C18S—C17S—H17S	122.7 (10)	C60—C63—H63B	109.5
C17S—C18S—C19S	120.56 (14)	C60—C63—H63C	109.5
C17S—C18S—H18S	120.0 (10)	H63A—C63—H63B	109.5
C19S—C18S—H18S	119.4 (10)	H63A—C63—H63C	109.5
C18S—C19S—H19S	120.8 (10)	H63B—C63—H63C	109.5
C20S—C19S—C18S	119.73 (14)	C2—C64—H64A	108.7
C20S—C19S—H19S	119.5 (10)	C2—C64—H64B	108.7
C15S—C20S—H20S	120.0	C58—C64—C2	114.16 (11)
C19S—C20S—C15S	119.95 (14)	C58—C64—H64A	108.7
C19S—C20S—H20S	120.0	C58—C64—H64B	108.7
O1S—S1—C1S	105.56 (8)	H64A—C64—H64B	107.6
O1S—S1—C2S	105.33 (8)	C13—C131—C15	122.57 (12)
C2S—S1—C1S	99.27 (9)	C13—C131—H131	118.7
S1—C1S—H1SA	109.5	C15—C131—H131	118.7
S1—C1S—H1SB	109.5	C4—C132—C7	108.55 (12)
S1—C1S—H1SC	109.5	C8—C132—C4	112.03 (12)
H1SA—C1S—H1SB	109.5	C8—C132—C7	108.06 (13)
H1SA—C1S—H1SC	109.5	C8—C132—C9	109.17 (14)
H1SB—C1S—H1SC	109.5	C9—C132—C4	110.11 (12)
S1—C2S—H2SA	109.5	C9—C132—C7	108.84 (14)
S1—C2S—H2SB	109.5	C24—C134—C26	118.90 (13)
S1—C2S—H2SC	109.5	C24—C134—C31	124.14 (12)
H2SA—C2S—H2SB	109.5	C26—C134—C31	116.93 (12)
H2SA—C2S—H2SC	109.5	C22—C135—H135	118.7
H2SB—C2S—H2SC	109.5	C23—C135—C22	122.67 (13)
O2S—S2—C3S	105.67 (9)	C23—C135—H135	118.7
O2S—S2—C4S	105.74 (8)	C17—C136—H13A	109.5
C3S—S2—C4S	99.51 (11)	C17—C136—H13B	109.5
S2—C3S—H3SA	109.5	C17—C136—H13C	109.5
S2—C3S—H3SB	109.5	H13A—C136—H13B	109.5
S2—C3S—H3SC	109.5	H13A—C136—H13C	109.5
H3SA—C3S—H3SB	109.5	H13B—C136—H13C	109.5
H3SA—C3S—H3SC	109.5	C17—C138—H13D	109.5
H3SB—C3S—H3SC	109.5	C17—C138—H13E	109.5
S2—C4S—H4SA	109.5	C17—C138—H13F	109.5
S2—C4S—H4SB	109.5	H13D—C138—H13E	109.5
S2—C4S—H4SC	109.5	H13D—C138—H13F	109.5
H4SA—C4S—H4SB	109.5	H13E—C138—H13F	109.5
H4SA—C4S—H4SC	109.5	C65—O7—H7	109.5
H4SB—C4S—H4SC	109.5	C81—O8—H8	109.5
O3S—S3—C5S	106.01 (6)	C92—O9—H9	109.5
O3S—S3—C6S	106.30 (7)	C103—O10—H10	109.5
C5S—S3—C6S	98.79 (7)	C114—O11—H11	109.5
S3—C5S—H5SA	109.5	C125—O12—H12A	109.5
S3—C5S—H5SB	109.5	O7—C65—C70	116.17 (11)
S3—C5S—H5SC	109.5	O7—C65—C140	123.38 (11)
H5SA—C5S—H5SB	109.5	C70—C65—C140	120.44 (12)
H5SA—C5S—H5SC	109.5	C68—C67—H67	118.5
H5SB—C5S—H5SC	109.5	C68—C67—C140	122.94 (12)
S3—C6S—H6SA	109.5	C140—C67—H67	118.5
S3—C6S—H6SB	109.5	C67—C68—C69	116.86 (12)
S3—C6S—H6SC	109.5	C67—C68—C71	123.13 (12)
H6SA—C6S—H6SB	109.5	C69—C68—C71	120.01 (12)
H6SA—C6S—H6SC	109.5	C68—C69—H69	118.8
H6SB—C6S—H6SC	109.5	C70—C69—C68	122.44 (12)
O4S—S4—C7S	105.03 (8)	C70—C69—H69	118.8
O4S—S4—C8S	104.94 (8)	C65—C70—C75	120.47 (11)
C7S—S4—C8S	99.63 (9)	C69—C70—C65	119.02 (11)
S4—C7S—H7SA	109.5	C69—C70—C75	120.51 (11)
S4—C7S—H7SB	109.5	C72—C71—C68	109.49 (13)
S4—C7S—H7SC	109.5	C73—C71—C68	109.06 (12)
H7SA—C7S—H7SB	109.5	C73—C71—C72	109.56 (15)
H7SA—C7S—H7SC	109.5	C74—C71—C68	111.85 (12)
H7SB—C7S—H7SC	109.5	C74—C71—C72	107.76 (14)
S4—C8S—H8SA	109.5	C74—C71—C73	109.09 (15)
S4—C8S—H8SB	109.5	C71—C72—H72A	109.5
S4—C8S—H8SC	109.5	C71—C72—H72B	109.5
H8SA—C8S—H8SB	109.5	C71—C72—H72C	109.5
H8SA—C8S—H8SC	109.5	H72A—C72—H72B	109.5
H8SB—C8S—H8SC	109.5	H72A—C72—H72C	109.5
C1—O1—H1	109.5	H72B—C72—H72C	109.5
C16—O2—H2	109.5	C71—C73—H73A	109.5
C26—O3—H3	109.5	C71—C73—H73B	109.5
C37—O4—H4	109.5	C71—C73—H73C	109.5
C48—O5—H5	109.5	H73A—C73—H73B	109.5
C59—O6—H6	109.5	H73A—C73—H73C	109.5
O1—C1—C2	122.23 (12)	H73B—C73—H73C	109.5
O1—C1—C6	117.17 (11)	C71—C74—H74A	109.5
C6—C1—C2	120.55 (12)	C71—C74—H74B	109.5
C1—C2—C64	119.38 (12)	C71—C74—H74C	109.5
C3—C2—C1	118.57 (12)	H74A—C74—H74B	109.5
C3—C2—C64	122.05 (11)	H74A—C74—H74C	109.5
C2—C3—H3A	118.7	H74B—C74—H74C	109.5
C2—C3—C4	122.53 (12)	C70—C75—H75A	108.9
C4—C3—H3A	118.7	C70—C75—H75B	108.9
C3—C4—C132	122.59 (12)	C70—C75—C76	113.43 (10)
C5—C4—C3	117.01 (12)	H75A—C75—H75B	107.7
C5—C4—C132	120.38 (12)	C76—C75—H75A	108.9
C4—C5—H5A	118.8	C76—C75—H75B	108.9
C6—C5—C4	122.43 (12)	C77—C76—C75	118.97 (11)
C6—C5—H5A	118.8	C81—C76—C75	122.37 (11)
H5AA—C5A—H5AB	109.5	C81—C76—C77	118.66 (12)
H5AA—C5A—H5AC	109.5	C76—C77—H77	118.8
H5AB—C5A—H5AC	109.5	C78—C77—C76	122.36 (12)
C38—C5A—H5AA	109.5	C78—C77—H77	118.8
C38—C5A—H5AB	109.5	C77—C78—C79	116.90 (12)
C38—C5A—H5AC	109.5	C77—C78—C82	122.65 (12)
C1—C6—C10	120.41 (12)	C79—C78—C82	120.45 (12)
C5—C6—C1	118.88 (12)	C78—C79—H79	118.5
C5—C6—C10	120.65 (12)	C80—C79—C78	122.99 (12)
H7A—C7—H7B	109.5	C80—C79—H79	118.5
H7A—C7—H7C	109.5	C79—C80—C81	117.94 (12)
H7B—C7—H7C	109.5	C79—C80—C86	120.32 (11)
C132—C7—H7A	109.5	C81—C80—C86	121.74 (11)
C132—C7—H7B	109.5	O8—C81—C76	120.79 (11)
C132—C7—H7C	109.5	O8—C81—C80	118.20 (11)
H8A—C8—H8B	109.5	C76—C81—C80	120.98 (12)
H8A—C8—H8C	109.5	C78—C82—C84	109.04 (12)
H8B—C8—H8C	109.5	C78—C82—C85	109.27 (13)
C132—C8—H8A	109.5	C83—C82—C78	112.14 (12)
C132—C8—H8B	109.5	C83—C82—C84	107.92 (15)
C132—C8—H8C	109.5	C83—C82—C85	108.59 (16)
H9A—C9—H9B	109.5	C85—C82—C84	109.87 (13)
H9A—C9—H9C	109.5	C82—C83—H83A	109.5
H9B—C9—H9C	109.5	C82—C83—H83B	109.5
C132—C9—H9A	109.5	C82—C83—H83C	109.5
C132—C9—H9B	109.5	H83A—C83—H83B	109.5
C132—C9—H9C	109.5	H83A—C83—H83C	109.5
C6—C10—H10A	109.5	H83B—C83—H83C	109.5
C6—C10—H10B	109.5	C82—C84—H84A	109.5
C6—C10—C11	110.80 (10)	C82—C84—H84B	109.5
H10A—C10—H10B	108.1	C82—C84—H84C	109.5
C11—C10—H10A	109.5	H84A—C84—H84B	109.5
C11—C10—H10B	109.5	H84A—C84—H84C	109.5
C12—C11—C10	118.78 (12)	H84B—C84—H84C	109.5
C12—C11—C16	118.61 (12)	C82—C85—H85A	110.8 (12)
C16—C11—C10	122.52 (12)	C82—C85—H85B	112.0 (12)
C11—C12—H12	118.6	C82—C85—H85C	110.0 (13)
C11—C12—C13	122.72 (12)	H85A—C85—H85B	110.0 (17)
C13—C12—H12	118.6	H85A—C85—H85C	104.5 (17)
C12—C13—C17	120.14 (12)	H85B—C85—H85C	109.2 (18)
C12—C13—C131	116.85 (12)	C80—C86—H86A	109.1
C131—C13—C17	123.01 (12)	C80—C86—H86B	109.1
H14A—C14—H14B	109.5	H86A—C86—H86B	107.8
H14A—C14—H14C	109.5	C87—C86—C80	112.44 (10)
H14B—C14—H14C	109.5	C87—C86—H86A	109.1
C17—C14—H14A	109.5	C87—C86—H86B	109.1
C17—C14—H14B	109.5	C88—C87—C86	119.67 (11)
C17—C14—H14C	109.5	C92—C87—C86	121.84 (11)
C16—C15—C21	121.23 (12)	C92—C87—C88	118.45 (11)
C131—C15—C16	118.42 (12)	C87—C88—H88	118.8
C131—C15—C21	120.30 (12)	C89—C88—C87	122.36 (12)
O2—C16—C11	121.57 (12)	C89—C88—H88	118.8
O2—C16—C15	117.77 (11)	C88—C89—C90	117.47 (12)
C11—C16—C15	120.65 (12)	C88—C89—C93	122.09 (12)
C13—C17—C20	108.76 (14)	C90—C89—C93	120.40 (11)
C13—C17—C136	106.2 (3)	C89—C90—H90	119.0
C13—C17—C138	107.0 (4)	C91—C90—C89	122.05 (12)
C14—C17—C13	117.9 (4)	C91—C90—H90	119.0
C14—C17—C136	110.3 (8)	C90—C91—C92	118.33 (12)
C14—C17—C138	112.3 (7)	C90—C91—C97	125.41 (11)
C18—C17—C13	109.43 (13)	C92—C91—C97	116.15 (11)
C18—C17—C20	107.88 (17)	O9—C92—C87	122.16 (11)
C19—C17—C13	112.58 (16)	O9—C92—C91	116.54 (11)
C19—C17—C18	110.8 (2)	C87—C92—C91	121.30 (12)
C19—C17—C20	107.3 (2)	C94—C93—C89	112.24 (11)
C138—C17—C136	101.8 (6)	C94—C93—C95	108.10 (12)
C17—C18—H18A	109.5	C94—C93—C96	107.91 (12)
C17—C18—H18B	109.5	C95—C93—C89	108.49 (11)
C17—C18—H18C	109.5	C96—C93—C89	110.29 (11)
H18A—C18—H18B	109.5	C96—C93—C95	109.77 (12)
H18A—C18—H18C	109.5	C93—C94—H94A	109.5
H18B—C18—H18C	109.5	C93—C94—H94B	109.5
C17—C19—H19A	109.5	C93—C94—H94C	109.5
C17—C19—H19B	109.5	H94A—C94—H94B	109.5
C17—C19—H19C	109.5	H94A—C94—H94C	109.5
H19A—C19—H19B	109.5	H94B—C94—H94C	109.5
H19A—C19—H19C	109.5	C93—C95—H95A	109.5
H19B—C19—H19C	109.5	C93—C95—H95B	109.5
C17—C20—H20A	109.5	C93—C95—H95C	109.5
C17—C20—H20B	109.5	H95A—C95—H95B	109.5
C17—C20—H20C	109.5	H95A—C95—H95C	109.5
H20A—C20—H20B	109.5	H95B—C95—H95C	109.5
H20A—C20—H20C	109.5	C93—C96—H96A	110.2 (10)
H20B—C20—H20C	109.5	C93—C96—H96B	112.1 (10)
C15—C21—C22	113.09 (11)	C93—C96—H96C	111.4 (10)
C15—C21—H21A	109.9 (9)	H96A—C96—H96B	110.2 (14)
C15—C21—H21B	108.6 (10)	H96A—C96—H96C	106.5 (14)
C22—C21—H21A	110.4 (9)	H96B—C96—H96C	106.2 (14)
C22—C21—H21B	108.3 (10)	C91—C97—H97A	107.7
H21A—C21—H21B	106.3 (13)	C91—C97—H97B	107.7
C26—C22—C21	121.66 (13)	H97A—C97—H97B	107.1
C135—C22—C21	119.70 (12)	C98—C97—C91	118.59 (11)
C135—C22—C26	118.62 (12)	C98—C97—H97A	107.7
C24—C23—C27	120.03 (12)	C98—C97—H97B	107.7
C135—C23—C24	116.96 (13)	C99—C98—C97	120.00 (12)
C135—C23—C27	122.99 (13)	C99—C98—C103	118.52 (12)
C23—C24—H24	118.8	C103—C98—C97	121.23 (12)
C134—C24—C23	122.30 (12)	C98—C99—H99	118.6
C134—C24—H24	118.8	C98—C99—C100	122.90 (12)
O3—C26—C22	123.34 (12)	C100—C99—H99	118.6
O3—C26—C134	116.19 (12)	C99—C100—C104	120.34 (12)
C22—C26—C134	120.47 (13)	C101—C100—C99	116.63 (12)
C23—C27—C29	109.15 (12)	C101—C100—C104	122.98 (12)
C28—C27—C23	111.85 (12)	C100—C101—H101	118.7
C28—C27—C29	108.30 (13)	C100—C101—C102	122.70 (12)
C28—C27—C30	107.56 (13)	C102—C101—H101	118.7
C30—C27—C23	110.58 (11)	C101—C102—C108	119.85 (11)
C30—C27—C29	109.34 (12)	C103—C102—C101	118.83 (12)
C27—C28—H28A	109.5	C103—C102—C108	121.31 (12)
C27—C28—H28B	109.5	O10—C103—C98	116.19 (11)
C27—C28—H28C	109.5	O10—C103—C102	123.43 (12)
H28A—C28—H28B	109.5	C102—C103—C98	120.38 (12)
H28A—C28—H28C	109.5	C105—C104—C100	111.74 (12)
H28B—C28—H28C	109.5	C105—C104—C107	107.71 (14)
C27—C29—H29A	109.5	C106—C104—C100	108.61 (12)
C27—C29—H29B	109.5	C106—C104—C105	108.95 (12)
C27—C29—H29C	109.5	C106—C104—C107	109.00 (14)
H29A—C29—H29B	109.5	C107—C104—C100	110.79 (12)
H29A—C29—H29C	109.5	C104—C105—H10C	109.5
H29B—C29—H29C	109.5	C104—C105—H10D	109.5
C27—C30—H30A	109.5	C104—C105—H10E	109.5
C27—C30—H30B	109.5	H10C—C105—H10D	109.5
C27—C30—H30C	109.5	H10C—C105—H10E	109.5
H30A—C30—H30B	109.5	H10D—C105—H10E	109.5
H30A—C30—H30C	109.5	C104—C106—H10F	109.5
H30B—C30—H30C	109.5	C104—C106—H10G	109.5
H31A—C31—H31B	107.3	C104—C106—H10H	109.5
C32—C31—H31A	108.0	H10F—C106—H10G	109.5
C32—C31—H31B	108.0	H10F—C106—H10H	109.5
C32—C31—C134	116.99 (12)	H10G—C106—H10H	109.5
C134—C31—H31A	108.0	C104—C107—H10I	109.5
C134—C31—H31B	108.0	C104—C107—H10J	109.5
C33—C32—C31	120.71 (13)	C104—C107—H10K	109.5
C33—C32—C37	118.72 (13)	H10I—C107—H10J	109.5
C37—C32—C31	120.49 (12)	H10I—C107—H10K	109.5
C32—C33—H33	118.6	H10J—C107—H10K	109.5
C32—C33—C34	122.75 (13)	C102—C108—H10L	108.6
C34—C33—H33	118.6	C102—C108—H10M	108.6
C33—C34—C38	120.61 (13)	C102—C108—C109	114.57 (10)
C35—C34—C33	116.75 (13)	H10L—C108—H10M	107.6
C35—C34—C38	122.58 (13)	C109—C108—H10L	108.6
C34—C35—H35	118.6	C109—C108—H10M	108.6
C34—C35—C36	122.74 (13)	C110—C109—C108	120.30 (11)
C36—C35—H35	118.6	C110—C109—C114	118.18 (12)
C35—C36—C37	118.41 (12)	C114—C109—C108	121.49 (12)
C35—C36—C42	119.89 (12)	C109—C110—H110	118.7
C37—C36—C42	121.70 (12)	C109—C110—C111	122.67 (12)
O4—C37—C32	115.61 (12)	C111—C110—H110	118.7
O4—C37—C36	123.76 (13)	C110—C111—C115	119.67 (12)
C36—C37—C32	120.63 (12)	C112—C111—C110	117.14 (12)
C34—C38—C5A	111.9 (3)	C112—C111—C115	123.14 (12)
C34—C38—C41	110.6 (4)	C111—C112—H112	118.9
C39—C38—C5A	119.9 (7)	C111—C112—C113	122.28 (12)
C39—C38—C34	111.74 (13)	C113—C112—H112	118.9
C39—C38—C40	106.15 (17)	C112—C113—C119	119.99 (11)
C39—C38—C41	99.1 (5)	C114—C113—C112	118.38 (12)
C40—C38—C5A	97.5 (6)	C114—C113—C119	121.63 (12)
C40—C38—C34	107.95 (14)	O11—C114—C109	118.34 (11)
C40—C38—C41	120.9 (6)	O11—C114—C113	120.25 (11)
C38—C39—H39A	109.5	C113—C114—C109	121.32 (12)
C38—C39—H39B	109.5	C111—C115—C117	109.48 (11)
C38—C39—H39C	109.5	C116—C115—C111	108.89 (12)
H39A—C39—H39B	109.5	C116—C115—C117	109.38 (13)
H39A—C39—H39C	109.5	C118—C115—C111	112.70 (12)
H39B—C39—H39C	109.5	C118—C115—C116	108.11 (13)
C38—C40—H40A	109.5	C118—C115—C117	108.24 (12)
C38—C40—H40B	109.5	C115—C116—H11A	109.5
C38—C40—H40C	109.5	C115—C116—H11B	109.5
H40A—C40—H40B	109.5	C115—C116—H11C	109.5
H40A—C40—H40C	109.5	H11A—C116—H11B	109.5
H40B—C40—H40C	109.5	H11A—C116—H11C	109.5
C38—C41—H41A	109.5	H11B—C116—H11C	109.5
C38—C41—H41B	109.5	C115—C117—H11D	109.5
C38—C41—H41C	109.5	C115—C117—H11E	109.5
H41A—C41—H41B	109.5	C115—C117—H11F	109.5
H41A—C41—H41C	109.5	H11D—C117—H11E	109.5
H41B—C41—H41C	109.5	H11D—C117—H11F	109.5
C36—C42—H42A	108.7	H11E—C117—H11F	109.5
C36—C42—H42B	108.7	C115—C118—H11G	109.5
H42A—C42—H42B	107.6	C115—C118—H11H	109.5
C43—C42—C36	114.43 (11)	C115—C118—H11I	109.5
C43—C42—H42A	108.7	H11G—C118—H11H	109.5
C43—C42—H42B	108.7	H11G—C118—H11I	109.5
C44—C43—C42	120.11 (12)	H11H—C118—H11I	109.5
C44—C43—C48	118.11 (12)	C113—C119—H11J	108.9
C48—C43—C42	121.78 (12)	C113—C119—H11K	108.9
C43—C44—H44	118.7	H11J—C119—H11K	107.7
C43—C44—C45	122.52 (13)	C120—C119—C113	113.28 (10)
C45—C44—H44	118.7	C120—C119—H11J	108.9
C44—C45—C49	121.07 (12)	C120—C119—H11K	108.9
C46—C45—C44	117.16 (12)	C121—C120—C119	119.62 (11)
C46—C45—C49	121.66 (12)	C125—C120—C119	121.81 (11)
C45—C46—H46	118.8	C125—C120—C121	118.57 (12)
C47—C46—C45	122.31 (12)	C120—C121—H121	118.8
C47—C46—H46	118.8	C122—C121—C120	122.49 (12)
C46—C47—C53	120.36 (12)	C122—C121—H121	118.8
C48—C47—C46	118.32 (12)	C121—C122—C123	116.94 (12)
C48—C47—C53	121.32 (12)	C121—C122—C126	122.90 (11)
O5—C48—C43	118.37 (12)	C123—C122—C126	120.16 (12)
O5—C48—C47	119.88 (12)	C122—C123—H123	118.6
C47—C48—C43	121.58 (12)	C124—C123—C122	122.74 (12)
C50—C49—C45	111.05 (12)	C124—C123—H123	118.6
C50—C49—C51	108.89 (14)	C123—C124—C125	118.46 (12)
C51—C49—C45	107.80 (13)	C123—C124—C130	121.22 (12)
C52—C49—C45	112.03 (12)	C125—C124—C130	120.31 (12)
C52—C49—C50	107.27 (14)	O12—C125—C120	123.03 (12)
C52—C49—C51	109.77 (16)	O12—C125—C124	116.29 (11)
C49—C50—H50A	109.5	C120—C125—C124	120.67 (12)
C49—C50—H50B	109.5	C122—C126—C127	108.92 (11)
C49—C50—H50C	109.5	C122—C126—C128	112.20 (11)
H50A—C50—H50B	109.5	C122—C126—C129	109.46 (11)
H50A—C50—H50C	109.5	C128—C126—C127	108.36 (12)
H50B—C50—H50C	109.5	C128—C126—C129	108.07 (12)
C49—C51—H51A	109.5	C129—C126—C127	109.81 (12)
C49—C51—H51B	109.5	C126—C127—H12B	109.5
C49—C51—H51C	109.5	C126—C127—H12C	109.5
H51A—C51—H51B	109.5	C126—C127—H12D	109.5
H51A—C51—H51C	109.5	H12B—C127—H12C	109.5
H51B—C51—H51C	109.5	H12B—C127—H12D	109.5
C49—C52—H52A	109.5	H12C—C127—H12D	109.5
C49—C52—H52B	109.5	C126—C128—H12E	109.5
C49—C52—H52C	109.5	C126—C128—H12F	109.5
H52A—C52—H52B	109.5	C126—C128—H12G	109.5
H52A—C52—H52C	109.5	H12E—C128—H12F	109.5
H52B—C52—H52C	109.5	H12E—C128—H12G	109.5
C47—C53—H53A	108.7	H12F—C128—H12G	109.5
C47—C53—H53B	108.7	C126—C129—H12H	108.7 (11)
H53A—C53—H53B	107.6	C126—C129—H12I	112.2 (12)
C54—C53—C47	114.38 (10)	C126—C129—H12J	110.4 (12)
C54—C53—H53A	108.7	H12H—C129—H12I	108.3 (16)
C54—C53—H53B	108.7	H12H—C129—H12J	109.4 (16)
C55—C54—C53	119.40 (11)	H12I—C129—H12J	107.7 (16)
C59—C54—C53	122.14 (12)	C124—C130—H13G	108.5
C59—C54—C55	118.44 (12)	C124—C130—H13H	108.5
C54—C55—H55	118.7	C124—C130—C140	115.12 (11)
C56—C55—C54	122.51 (12)	H13G—C130—H13H	107.5
C56—C55—H55	118.7	C140—C130—H13G	108.5
C55—C56—C57	117.09 (12)	C140—C130—H13H	108.5
C55—C56—C60	123.13 (12)	C65—C140—C130	120.59 (11)
C57—C56—C60	119.77 (12)	C67—C140—C65	118.30 (12)
C56—C57—H57	118.6	C67—C140—C130	121.03 (11)
C58—C57—C56	122.71 (12)
Cl1S—C9S—C10S—Cl2S	1.34 (18)	C131—C13—C17—C20	129.92 (18)
Cl1S—C9S—C10S—C11S	−178.32 (11)	C131—C13—C17—C136	−69.9 (5)
Cl1S—C9S—C14S—C13S	178.87 (13)	C131—C13—C17—C138	38.2 (5)
Cl2S—C10S—C11S—C12S	179.76 (12)	C131—C15—C16—O2	177.33 (11)
C9S—C10S—C11S—C12S	−0.6 (2)	C131—C15—C16—C11	−3.64 (18)
C10S—C9S—C14S—C13S	−0.4 (2)	C131—C15—C21—C22	−84.73 (15)
C10S—C11S—C12S—C13S	−0.3 (2)	C132—C4—C5—C6	177.68 (12)
C11S—C12S—C13S—C14S	0.8 (3)	C134—C31—C32—C33	114.28 (15)
C12S—C13S—C14S—C9S	−0.5 (3)	C134—C31—C32—C37	−69.14 (17)
C14S—C9S—C10S—Cl2S	−179.43 (12)	C135—C22—C26—O3	−177.95 (12)
C14S—C9S—C10S—C11S	0.9 (2)	C135—C22—C26—C134	2.34 (19)
Cl3S—C15S—C16S—Cl4S	−1.78 (17)	C135—C23—C24—C134	2.39 (19)
Cl3S—C15S—C16S—C17S	178.63 (11)	C135—C23—C27—C28	−3.89 (19)
Cl3S—C15S—C20S—C19S	−178.51 (12)	C135—C23—C27—C29	−123.73 (14)
Cl4S—C16S—C17S—C18S	180.00 (11)	C135—C23—C27—C30	115.96 (15)
C15S—C16S—C17S—C18S	−0.4 (2)	O7—C65—C70—C69	179.61 (11)
C16S—C15S—C20S—C19S	0.7 (2)	O7—C65—C70—C75	−0.84 (17)
C16S—C17S—C18S—C19S	1.2 (2)	O7—C65—C140—C67	−179.89 (12)
C17S—C18S—C19S—C20S	−1.1 (2)	O7—C65—C140—C130	−3.00 (19)
C18S—C19S—C20S—C15S	0.1 (2)	C65—C70—C75—C76	−84.18 (15)
C20S—C15S—C16S—Cl4S	179.06 (11)	C67—C68—C69—C70	−0.9 (2)
C20S—C15S—C16S—C17S	−0.5 (2)	C67—C68—C71—C72	−122.83 (15)
O1—C1—C2—C3	−179.01 (12)	C67—C68—C71—C73	117.29 (16)
O1—C1—C2—C64	1.14 (19)	C67—C68—C71—C74	−3.5 (2)
O1—C1—C6—C5	177.94 (11)	C68—C67—C140—C65	0.6 (2)
O1—C1—C6—C10	0.49 (18)	C68—C67—C140—C130	−176.32 (13)
O3—C26—C134—C24	178.62 (11)	C68—C69—C70—C65	0.25 (19)
O3—C26—C134—C31	0.25 (17)	C68—C69—C70—C75	−179.31 (12)
C1—C2—C3—C4	1.6 (2)	C69—C68—C71—C72	57.17 (18)
C1—C2—C64—C58	−171.42 (12)	C69—C68—C71—C73	−62.70 (18)
C1—C6—C10—C11	85.92 (15)	C69—C68—C71—C74	176.54 (14)
C2—C1—C6—C5	0.25 (19)	C69—C70—C75—C76	95.37 (14)
C2—C1—C6—C10	−177.20 (11)	C70—C65—C140—C67	−1.26 (18)
C2—C3—C4—C5	−0.6 (2)	C70—C65—C140—C130	175.62 (12)
C2—C3—C4—C132	−178.91 (12)	C70—C75—C76—C77	−78.58 (14)
C3—C2—C64—C58	8.73 (18)	C70—C75—C76—C81	101.98 (14)
C3—C4—C5—C6	−0.71 (19)	C71—C68—C69—C70	179.06 (13)
C3—C4—C132—C7	114.34 (15)	C75—C76—C77—C78	−177.62 (12)
C3—C4—C132—C8	−4.9 (2)	C75—C76—C81—O8	−3.07 (18)
C3—C4—C132—C9	−126.60 (15)	C75—C76—C81—C80	174.81 (11)
C4—C5—C6—C1	0.86 (19)	C76—C77—C78—C79	1.6 (2)
C4—C5—C6—C10	178.30 (12)	C76—C77—C78—C82	−178.70 (13)
C5—C4—C132—C7	−63.96 (17)	C77—C76—C81—O8	177.48 (11)
C5—C4—C132—C8	176.79 (14)	C77—C76—C81—C80	−4.63 (18)
C5—C4—C132—C9	55.09 (18)	C77—C78—C79—C80	−2.5 (2)
C5—C6—C10—C11	−91.48 (14)	C77—C78—C82—C83	3.5 (2)
C6—C1—C2—C3	−1.44 (19)	C77—C78—C82—C84	122.98 (14)
C6—C1—C2—C64	178.71 (12)	C77—C78—C82—C85	−116.92 (15)
C6—C10—C11—C12	79.65 (14)	C78—C79—C80—C81	−0.17 (19)
C6—C10—C11—C16	−96.83 (14)	C78—C79—C80—C86	−179.87 (12)
C10—C11—C12—C13	−176.29 (12)	C79—C78—C82—C83	−176.82 (16)
C10—C11—C16—O2	−1.20 (18)	C79—C78—C82—C84	−57.36 (18)
C10—C11—C16—C15	179.81 (11)	C79—C78—C82—C85	62.73 (17)
C11—C12—C13—C17	176.13 (12)	C79—C80—C81—O8	−178.24 (11)
C11—C12—C13—C131	−3.46 (19)	C79—C80—C81—C76	3.82 (18)
C12—C11—C16—O2	−177.68 (11)	C79—C80—C86—C87	92.06 (14)
C12—C11—C16—C15	3.33 (18)	C80—C86—C87—C88	−84.92 (14)
C12—C13—C17—C14	−13.7 (9)	C80—C86—C87—C92	92.72 (14)
C12—C13—C17—C18	67.98 (19)	C81—C76—C77—C78	1.84 (19)
C12—C13—C17—C19	−168.4 (2)	C81—C80—C86—C87	−87.64 (14)
C12—C13—C17—C20	−49.6 (2)	C82—C78—C79—C80	177.84 (13)
C12—C13—C17—C136	110.5 (5)	C86—C80—C81—O8	1.46 (17)
C12—C13—C17—C138	−141.4 (5)	C86—C80—C81—C76	−176.48 (11)
C12—C13—C131—C15	3.12 (19)	C86—C87—C88—C89	177.77 (11)
C15—C21—C22—C26	−91.21 (15)	C86—C87—C92—O9	4.14 (18)
C15—C21—C22—C135	87.68 (15)	C86—C87—C92—C91	−176.21 (11)
C16—C11—C12—C13	0.32 (19)	C87—C88—C89—C90	−0.54 (19)
C16—C15—C21—C22	92.65 (15)	C87—C88—C89—C93	−178.05 (12)
C16—C15—C131—C13	0.33 (19)	C88—C87—C92—O9	−178.19 (11)
C17—C13—C131—C15	−176.46 (12)	C88—C87—C92—C91	1.46 (18)
C21—C15—C16—O2	−0.10 (18)	C88—C89—C90—C91	−0.45 (19)
C21—C15—C16—C11	178.92 (11)	C88—C89—C93—C94	−1.35 (18)
C21—C15—C131—C13	177.79 (12)	C88—C89—C93—C95	118.03 (14)
C21—C22—C26—O3	0.96 (19)	C88—C89—C93—C96	−121.71 (14)
C21—C22—C26—C134	−178.75 (12)	C89—C90—C91—C92	1.88 (19)
C21—C22—C135—C23	−179.58 (12)	C89—C90—C91—C97	−174.09 (12)
C22—C26—C134—C24	−1.65 (19)	C90—C89—C93—C94	−178.79 (13)
C22—C26—C134—C31	179.98 (12)	C90—C89—C93—C95	−59.41 (16)
C23—C24—C134—C26	−0.8 (2)	C90—C89—C93—C96	60.85 (16)
C23—C24—C134—C31	177.46 (12)	C90—C91—C92—O9	177.27 (11)
C24—C23—C27—C28	174.92 (13)	C90—C91—C92—C87	−2.39 (18)
C24—C23—C27—C29	55.09 (17)	C90—C91—C97—C98	−3.25 (19)
C24—C23—C27—C30	−65.23 (17)	C91—C97—C98—C99	−118.71 (13)
C24—C23—C135—C22	−1.66 (19)	C91—C97—C98—C103	67.04 (16)
C26—C22—C135—C23	−0.66 (19)	C92—C87—C88—C89	0.04 (19)
C27—C23—C24—C134	−176.49 (12)	C92—C91—C97—C98	−179.30 (11)
C27—C23—C135—C22	177.19 (12)	C93—C89—C90—C91	177.10 (12)
C31—C32—C33—C34	176.31 (13)	C97—C91—C92—O9	−6.38 (16)
C31—C32—C37—O4	3.24 (19)	C97—C91—C92—C87	173.95 (11)
C31—C32—C37—C36	−176.87 (13)	C97—C98—C99—C100	−175.85 (12)
C32—C31—C134—C24	0.38 (19)	C97—C98—C103—O10	−3.43 (18)
C32—C31—C134—C26	178.66 (12)	C97—C98—C103—C102	176.69 (12)
C32—C33—C34—C35	0.4 (2)	C98—C99—C100—C101	−0.09 (19)
C32—C33—C34—C38	−176.63 (14)	C98—C99—C100—C104	177.59 (12)
C33—C32—C37—O4	179.89 (12)	C99—C98—C103—O10	−177.77 (11)
C33—C32—C37—C36	−0.2 (2)	C99—C98—C103—C102	2.35 (18)
C33—C34—C35—C36	0.0 (2)	C99—C100—C101—C102	0.75 (19)
C33—C34—C38—C5A	−177.2 (8)	C99—C100—C104—C105	167.83 (13)
C33—C34—C38—C39	−39.7 (2)	C99—C100—C104—C106	−71.96 (16)
C33—C34—C38—C40	76.7 (2)	C99—C100—C104—C107	47.72 (19)
C33—C34—C38—C41	−149.1 (6)	C100—C101—C102—C103	0.15 (19)
C34—C35—C36—C37	−0.5 (2)	C100—C101—C102—C108	179.62 (12)
C34—C35—C36—C42	178.77 (13)	C101—C100—C104—C105	−14.65 (19)
C35—C34—C38—C5A	5.9 (8)	C101—C100—C104—C106	105.56 (15)
C35—C34—C38—C39	143.41 (17)	C101—C100—C104—C107	−134.76 (15)
C35—C34—C38—C40	−100.23 (19)	C101—C102—C103—O10	178.39 (12)
C35—C34—C38—C41	34.0 (7)	C101—C102—C103—C98	−1.73 (18)
C35—C36—C37—O4	−179.49 (13)	C101—C102—C108—C109	−100.53 (14)
C35—C36—C37—C32	0.6 (2)	C102—C108—C109—C110	80.10 (15)
C35—C36—C42—C43	104.26 (15)	C102—C108—C109—C114	−102.06 (14)
C36—C42—C43—C44	−81.36 (16)	C103—C98—C99—C100	−1.44 (19)
C36—C42—C43—C48	98.52 (15)	C103—C102—C108—C109	78.93 (15)
C37—C32—C33—C34	−0.3 (2)	C104—C100—C101—C102	−176.86 (12)
C37—C36—C42—C43	−76.47 (17)	C108—C102—C103—O10	−1.08 (19)
C38—C34—C35—C36	177.00 (13)	C108—C102—C103—C98	178.80 (11)
C42—C36—C37—O4	1.2 (2)	C108—C109—C110—C111	177.12 (12)
C42—C36—C37—C32	−178.66 (12)	C108—C109—C114—O11	7.77 (18)
C42—C43—C44—C45	179.12 (13)	C108—C109—C114—C113	−175.60 (11)
C42—C43—C48—O5	−3.96 (19)	C109—C110—C111—C112	−0.87 (19)
C42—C43—C48—C47	−179.19 (12)	C109—C110—C111—C115	−178.35 (12)
C43—C44—C45—C46	0.3 (2)	C110—C109—C114—O11	−174.36 (11)
C43—C44—C45—C49	176.57 (13)	C110—C109—C114—C113	2.28 (18)
C44—C43—C48—O5	175.91 (12)	C110—C111—C112—C113	1.10 (19)
C44—C43—C48—C47	0.7 (2)	C110—C111—C115—C116	65.33 (16)
C44—C45—C46—C47	0.2 (2)	C110—C111—C115—C117	−54.21 (17)
C44—C45—C49—C50	37.03 (19)	C110—C111—C115—C118	−174.73 (12)
C44—C45—C49—C51	−82.17 (18)	C111—C112—C113—C114	0.32 (19)
C44—C45—C49—C52	156.96 (16)	C111—C112—C113—C119	−179.23 (11)
C45—C46—C47—C48	−0.22 (19)	C112—C111—C115—C116	−111.99 (15)
C45—C46—C47—C53	179.32 (12)	C112—C111—C115—C117	128.46 (14)
C46—C45—C49—C50	−146.92 (14)	C112—C111—C115—C118	7.95 (18)
C46—C45—C49—C51	93.87 (17)	C112—C113—C114—O11	174.51 (11)
C46—C45—C49—C52	−27.0 (2)	C112—C113—C114—C109	−2.06 (18)
C46—C47—C48—O5	−175.37 (11)	C112—C113—C119—C120	−74.10 (15)
C46—C47—C48—C43	−0.21 (19)	C113—C119—C120—C121	109.86 (13)
C46—C47—C53—C54	76.09 (15)	C113—C119—C120—C125	−69.35 (16)
C47—C53—C54—C55	−111.07 (13)	C114—C109—C110—C111	−0.78 (19)
C47—C53—C54—C59	70.74 (16)	C114—C113—C119—C120	106.37 (14)
C48—C43—C44—C45	−0.8 (2)	C115—C111—C112—C113	178.49 (12)
C48—C47—C53—C54	−104.39 (14)	C119—C113—C114—O11	−5.95 (18)
C49—C45—C46—C47	−176.04 (12)	C119—C113—C114—C109	177.48 (11)
C53—C47—C48—O5	5.10 (18)	C119—C120—C121—C122	−177.75 (12)
C53—C47—C48—C43	−179.75 (12)	C119—C120—C125—O12	−3.53 (19)
C53—C54—C55—C56	−178.44 (12)	C119—C120—C125—C124	175.47 (12)
C53—C54—C59—O6	0.61 (19)	C120—C121—C122—C123	1.61 (19)
C53—C54—C59—C58	−179.99 (12)	C120—C121—C122—C126	−177.76 (12)
C54—C55—C56—C57	−1.46 (19)	C121—C120—C125—O12	177.25 (12)
C54—C55—C56—C60	177.23 (12)	C121—C120—C125—C124	−3.75 (19)
C55—C54—C59—O6	−177.60 (12)	C121—C122—C123—C124	−2.60 (19)
C55—C54—C59—C58	1.80 (18)	C121—C122—C126—C127	117.24 (14)
C55—C56—C57—C58	1.6 (2)	C121—C122—C126—C128	−2.72 (18)
C55—C56—C60—C61	1.15 (19)	C121—C122—C126—C129	−122.68 (14)
C55—C56—C60—C62	−118.88 (14)	C122—C123—C124—C125	0.43 (19)
C55—C56—C60—C63	121.10 (14)	C122—C123—C124—C130	179.48 (12)
C56—C57—C58—C59	0.0 (2)	C123—C122—C126—C127	−62.11 (16)
C56—C57—C58—C64	177.90 (12)	C123—C122—C126—C128	177.93 (12)
C57—C56—C60—C61	179.82 (12)	C123—C122—C126—C129	57.96 (16)
C57—C56—C60—C62	59.78 (16)	C123—C124—C125—O12	−178.10 (11)
C57—C56—C60—C63	−60.24 (16)	C123—C124—C125—C120	2.83 (19)
C57—C58—C59—O6	177.73 (11)	C123—C124—C130—C140	90.60 (15)
C57—C58—C59—C54	−1.72 (19)	C124—C130—C140—C65	161.64 (12)
C57—C58—C64—C2	−85.05 (15)	C124—C130—C140—C67	−21.56 (18)
C59—C54—C55—C56	−0.18 (19)	C125—C120—C121—C122	1.49 (19)
C59—C58—C64—C2	92.79 (15)	C125—C124—C130—C140	−90.38 (15)
C60—C56—C57—C58	−177.18 (12)	C126—C122—C123—C124	176.79 (12)
C64—C2—C3—C4	−178.54 (12)	C130—C124—C125—O12	2.84 (17)
C64—C58—C59—O6	−0.15 (18)	C130—C124—C125—C120	−176.22 (12)
C64—C58—C59—C54	−179.59 (12)	C140—C65—C70—C69	0.88 (18)
C131—C13—C17—C14	165.8 (9)	C140—C65—C70—C75	−179.56 (11)
C131—C13—C17—C18	−112.45 (18)	C140—C67—C68—C69	0.5 (2)
C131—C13—C17—C19	11.2 (3)	C140—C67—C68—C71	−179.47 (13)

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O1—H1···O1S	0.84	1.79	2.5968 (14)	159
O2—H2···O1	0.84	1.88	2.6978 (13)	163
O3—H3···O2	0.84	1.93	2.7556 (14)	166
O4—H4···O5	0.84	1.89	2.6857 (14)	159
O5—H5···O2S	0.84	1.72	2.5531 (14)	173
O6—H6···O5	0.84	2.00	2.8256 (14)	166
O7—H7···O3S	0.84	1.83	2.6176 (13)	155
O8—H8···O7	0.84	1.93	2.7528 (13)	167
O9—H9···O8	0.84	1.89	2.7202 (13)	167
O10—H10···O11	0.84	1.92	2.7379 (13)	165
O11—H11···O4S	0.84	1.70	2.5336 (14)	174
O12—H12A···O11	0.84	2.05	2.8533 (14)	161