Polymorphism of terthio­phene with surface confinement

Resel, R.; Jones, A.O.F.; Schweicher, G.; Fischer, R.; Demitri, N.; Geerts, Y.H.

doi:10.1107/S2052252518003949

research papers

IUCrJ

Volume 5| Part 3| May 2018| Pages 304-308

ISSN: 2052-2525

https://doi.org/10.1107/S2052252518003949

CHEMISTRY | CRYSTENG

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Polymorphism of terthiophene with surface confinement

Roland Resel,^a ^* Andrew O. F. Jones,^a Guillaume Schweicher,^b,^c Roland Fischer,^d Nicola Demitri ^e and Yves Henri Geerts ^b

^aInstitut für Festkörperphysik, Technische Universität Graz, Petersgasse 16, Graz 8010, Austria, ^bLaboratoire de Chimie des Polymères, Faculté des Sciences, Université Libre de Bruxelles, Campus de la Plaine, Bruxelles 1050, Belgium, ^cOptoelectronics Group, Cavendish Laboratory, University of Cambridge, J. J. Thomson Avenue, Cambridge CB3 0HE, UK, ^dInstitut für Anorganische Chemie, Technische Universität Graz, Stremayrgasse 9, Graz 8010, Austria, and ^eElettra-Sincrotrone, S. S. 14 Km 163.5 in Area Science Park, Basovizza, Trieste 34149, Italy
^*Correspondence e-mail: roland.resel@tugraz.at

Edited by I. Robinson, UCL, UK (Received 18 December 2017; accepted 7 March 2018; online 29 March 2018)

The origin of unknown polymorphic phases within thin films is still not well understood. This work reports on crystals of the molecule terthiophene which were grown by thermal gradient crystallization using glass-plate substrates. The crystalline domains displayed a plate-like morphology with an extended lateral size of about 100 µm, but a thickness of only a few µm. Specular X-ray diffraction patterns confirmed the presence of a new polymorph of terthiophene. Crystal structure solution from a single crystal peeled from the film revealed a structure with an extremely large unit-cell volume containing 42 independent molecules. In contrast to the previously determined crystal structure of terthiophene, a herringbone packing motif was observed where the terminal ends of the molecules are arranged within one plane (i.e. the molecular packing conforms to the flat substrate surface). This type of molecular packing is obtained by 180° flipped molecules combined with partially random (disordered) occupation. A densely packed interface between terthiophene crystallites and the substrate surface is obtained, this confirms that the new packing motif has adapted to the flat substrate surface.

Keywords: molecular crystals; surface-mediated polymorphism; thermal gradient crystallization; single-crystalline films; specular X-ray diffraction.

CCDC reference: 1552752

1. Introduction

The crystallization of molecular materials at solid surfaces is often associated with the appearance of previously unknown polymorphic phases. Such substrate-induced (or thin-film) phases are frequently observed for conjugated molecules used as organic semiconductors, but examples from pharmaceutical molecules have also been shown in recent work (Reischl et al., 2015 ; Jones et al., 2016 ). The properties of these phases, especially the origins of their appearance, are not clear, so several questions relating to these phases arise: are these phases metastable and how can these phases be transformed to more thermodynamically stable phases? (Gundlach et al., 1999 ; Gbabode et al., 2012 ; Jones et al., 2015 ; Truger et al., 2016 ). Which growth kinetics cause new phases and what is the role of the substrate in the formation of new polymorphs? (Wedl et al., 2012 ; Chung & Diao, 2016 ). A further open question is related to the influence of the substrate surface properties (e.g. surface energy, roughness etc.) on the formation of new polymorphs (Hiszpanski et al., 2017 ). A common observation related to these phases is that the topography of a substrate surface induces a specific arrangement of molecules, therefore new molecular arrangements act as nuclei for the growth of new polymorphs at the interface with the substrate surface (Jones et al., 2016). This can be discussed in terms of a topographic adaptation of molecular crystals to the surface, similar to the arrangement of the crystalline lattices observed for the epitaxial growth of organic molecules at surfaces (Wittmann & Lotz, 1990 ). The simplest case would be an atomically flat substrate where the molecular packing has to arrange along a terminal plane towards the substrate surface (i.e. no `gaps' are present in the molecular packing at the interface). Proof of such topographic adaptation can be obtained by high-quality crystal structure solution of a substrate-induced phase. However, this is difficult to perform for such systems, since the size of the crystallites is often limited to the sub µm regime. Crystal structure solution from thin films would, in theory, be a reasonable tool to determine the molecular packing relative to the substrate surface (Schiefer et al., 2007 ; Krauss et al., 2008 ). However, the limited number of available reflections obtained from thin-film diffraction patterns (e.g. from grazing-incidence diffraction experiments) does not allow sufficient accuracy in the determination of the molecular conformation and the arrangements within surface-induced crystal structures (Yoshida et al., 2007 ; Mannsfeld et al., 2011 ).

In this work, we have selected the molecule 2,2′:5′,2′′-terthiophene (3T) for crystallization at a glass surface. The molecule is known to form plate-like crystals that are grown from an ether solution or by sublimation (Bolhuis et al., 1989 ; Azumi et al., 2003 ). A crystal structure has been determined previously by single-crystal X-ray diffraction; the compound crystallizes in a layered herringbone structure in the space group P2₁/c with lattice constants a = 15.225 (4), b = 5.635 (3), c = 25.848 (3) Å and β = 98.15 (2)° at a temperature of 130 K (Bolhuis et al., 1989). The asymmetric unit consists of two molecules and there is a total of eight molecules in the unit cell (Z = 8). Despite two different methods of crystal growth used in previous reports, their structures are identical (Azumi et al., 2003). Another polymorph of 3T has been observed by crystallization from the melt using thermal gradient crystallization; however, the crystal structure could not be unambiguously solved (Schweicher et al., 2011 ). In this work, we have isolated the new polymorph as a high-temperature phase by optimization of the growth conditions and present its structure. The 3T crystallites were a sufficient size so that the crystal structure could be solved by single-crystal X-ray diffraction. This polymorph shows a molecular packing motif which reveals one possible reason for the appearance of a substrate-induced phase.

2. Methods

The material 2,2′:5′,2′′-terthiophene was purchased from Aldrich with a purity of 99% and was used without further purification. The samples were prepared by thermal gradient crystallization; a schematic drawing of this crystallization technique is given in Fig. 1. A precise description of the set-up used for thermal gradient crystallization is reported elsewhere (Schweicher et al., 2011). Terthiophene, in a quantity of 3.5 mg, was squeezed between a cleaned D263 Borosilicate thin glass slide (Präzisions Glas & Optik GmbH – 10 × 16 × 0.7 mm) and a cleaned D263 Borosilicate cover glass Cat. No. 0101040 (Marienfeld – 10 × 16 × 0.16 mm), so that a crystal thickness ranging between 20 and 50 µm can be expected. The hot and the cold end of the thermal gradient set-up was adjusted to temperatures of 383 and 333 K, respectively. Crystallization from the molten state was obtained by moving the sample with a withdrawal velocity of 5 µm s⁻¹ from the hot end towards the cold end. In contrast to previous crystallization methods of 3T (Schweicher et al., 2011), the crystallization process was repeated twice; the sample was turned by 180° after the first transit and the aligned end of the sample was used as a seed for the second pass. After the crystallization process, the two substrates were separated. The morphology of the crystallites prepared at the substrate surface was investigated with a Nikon Eclipse 80i optical microscope equipped with a Nikon DS-5M digital camera.

Figure 1
(a) Schematic picture of the gradient crystallization set-up where a layer of terthiophene squeezed between two glass plates is drawn with the velocity v across a temperature gradient. (b) The temperature distribution across the set-up with the crystallization temperature of terthiophene (T_cryst) located between the two heated zones.

Specular X-ray diffraction measurements were performed with a Philips X'Pert system using Cr Kα radiation (λ = 2.2910 Å) in combination with a secondary graphite monochromator. For the single-crystal structure analysis, individual crystals were removed from the substrate by an adhesive Kapton tape or by gentle scratching of the surface. Diffraction data from the single crystals were collected from two different sources. First, a Bruker D8 Kappa diffractometer equipped with a SMART APEX II CCD detector using Mo Kα radiation (λ = 0.71073 Å) from a microsource at a temperature of 100 K. Then, the solutions for the crystal structures were obtained by direct methods and structural refinement performed using SHELXS97 (Sheldrick, 2008 ). The space-group assignments and structural solutions were evaluated using PLATON (Spek, 2003 ). Second, the film was characterized at 100 and 293 K, scraping single-crystal fragments from the surface, using XRD from a high-brilliance synchrotron source. Data collections were performed at the X-ray diffraction beamline (XRD1) of the Elettra Synchrotron, Trieste (Italy) (Lausi et al., 2015 ), with a Pilatus 2M hybrid-pixel area detector. Complete data sets were collected with a monochromatic wavelength of 0.700 Å through the rotating crystal method. The 3T fragments scraped from the surface were dipped in N-paratone and mounted onto the goniometer head with a nylon loop. The diffraction data were indexed and integrated using XDS (Kabsch, 2010 ). A semi-empirical absorption correction and scaling was performed, exploiting multiple measurements of symmetry-related reflections, using the program SADABS (Sheldrick, 2012 ). The structure was solved by the dual space algorithm implemented in the SHELXT code (Sheldrick, 2015a ). Fourier analysis and refinement were performed by full-matrix least-squares based on F² implemented in SHELXL2016/6 (Sheldrick, 2015b ). The program Coot was used for modelling (Emsley et al., 2010 ). Anisotropic thermal motion was then applied to all atoms with an occupancy greater than 50%. Extensive disorder has been found for nine of the eleven 3T molecules found in the asymmetric unit (ASU), therefore extensive geometric and thermal motion parameter restraints (DFIX, FLAT, SADI, DELU and SIMU) have been applied to all fragments with partial occupancies. Hydrogen atoms were included at calculated positions with isotropic U_factors = 1.2U_eq (U_eq being the equivalent isotropic thermal factor of the bonded non-hydrogen atom). The same monoclinic crystalline form has been found at room and cryogenic temperatures (with a volume contraction of 3.9% upon cooling). A close-packed structure with no residual electron density has been found. Essential crystal and refinement data (Table 1) are reported.

Table 1
Crystallographic information of the surface-confined polymorph of terthiophene

	3T Polymorph II
CCDC number	1552752
Chemical formula	C₁₂H₈S₃
Formula weight (g mol⁻¹)	248.37
Temperature (K)	100 (2)
Wavelength (Å)	0.700
Crystal system	Monoclinic
Space group	P2₁/n
Unit-cell dimensions (Å, °)	a = 43.822 (9), b = 5.689 (1), c = 48.331 (10), α = 90, β = 106.79 (3), γ = 90
Volume (Å³)	11536 (4)
Z	42
Density (calculated) (g cm⁻³)	1.502
Absorption coefficient (mm⁻¹)	0.598
F(000)	5376
Crystal size (mm)	0.10 × 0.10 × 0.01
Crystal habit	Colourless thin plates
Resolution (Å)	0.74
θ range for data collection (°)	0.54–28.23
Index ranges	−59 ≤ h ≤ 59 −7 ≤ k ≤ 7 −65 ≤ l ≤ 65
Reflections collected	127933
Independent reflections [data with I > 2σ(I)]	29739 (20951)
Data multiplicity (max resolution)	4.15 (4.07)
I/σ(I) (max. resolution)	11.23 (6.27)
R_merge (max. resolution)	0.0464 (0.1448)
Data completeness (max. resolution) (%)	99.7 (99.1)
Refinement method	Full-matrix least-squares on F²
Data/restraints/parameters	29739/512/1903
Goodness-of-fit on F²	1.029
Δ/σ_max	0.023
Final R indices [I > 2σ(I)]†	R₁ = 0.0631, wR₂ = 0.1687
R indices (all data)†	R₁ = 0.0908, wR₂ = 0.1909
Largest difference peak and hole (e Å⁻³)	1.583 and −1.3650
R.m.s. deviation from mean (e Å⁻³)	0.085

†R₁ = ∑||F_o| – |F_c||/∑|F_o|, wR₂ = {∑[w(F_o² – F_c²)²]/∑[w(F_o²)²]}^1/2.

3. Results and discussion

The morphology of the crystals was investigated by optical microscopy using transmitted polarized light (Fig. 2a). A plate-like morphology with lateral extensions of several hundred micrometres and a constant thickness has been observed. The single-crystal domains are separated by cracks which appear during cooling to room temperature as a result of the different thermal expansion coefficients of the organic material and the inorganic substrate. The homogeneous alignment of the crystallites is spread over the entire substrate, homogeneity is observed even at the starting point of the crystallization process at the substrate edge. Specular X-ray diffraction measurements reveal a Bragg peak at q_z = 0.512 Å⁻¹ and its higher order reflections at q_z = 1.024 and 1.536 Å⁻¹ (Fig. 2b). These peaks arise from lattice planes with an interplanar distance of d = 12.27 Å. This distance cannot be assigned to the known crystal structure of 3T, but arises from the high-temperature phase (here denoted as the new phase) where the structure has not been solved completely (Schweicher et al., 2011).

Figure 2
(a) Optical microscopy image using crossed polarizers and (b) specular X-ray diffraction pattern of terthiophene crystals prepared by thermal gradient crystallization on a glass substrate. The inset provides the chemical structure of the molecule terthiophene.

Single-crystal structure solution of this phase using the XRD1 beamline at the Elettra synchrotron source at 100 K reveals a herringbone packing of the 3T molecules, as is often found for rod-like conjugated molecules (Desiraju & Gavezzotti, 1989 ). Crystallographic information for the single-crystal structure solution is listed in Table 1. A monoclinic crystal structure in the P2₁/n space group is found. The asymmetric unit contains 10.5 molecules, so that there are in total 42 molecules in the unit cell with a cell volume of 11 536 Å³ and a mass density of 1.502 g cm⁻³. A second crystal was investigated by in-house X-ray diffraction experiments at the same temperature, revealing an identical molecular packing motif, though with a slightly larger unit-cell volume (11 563 Å³) and a slightly reduced mass density of 1.498 g cm⁻³. Measurements were also performed using synchrotron radiation at room temperature (293 K); here, the molecular packing does not change, but the unit-cell dimensions expand to a = 44.038 (9), b = 5.769 (1), c = 49.069 (10) Å, β = 105.59 (3)°, with a volume of 12 008 (4) Å³ and a mass density of 1.443 g cm⁻³. The mass densities are plotted as a function of temperature in Fig. 3; the straight line gives an interpolation of the measured mass densities of both investigated crystals at a temperature of 100 K and of the single-crystal solution at 293 K. Additionally, the mass densities of the known polymorphs of 3T are given at the respective temperatures in Fig. 3. It should be noted that the crystal structure solution in Bolhius et al. (1989) shows a comparable mass density (1.503 g cm⁻³ at 130 K) to the phase reported here. However, consideration of the thermal expansion of the unit-cell volume (represented by the straight line in Fig. 3) reveals that at comparable temperatures, a less dense molecular packing would be present in the new phase than in the previously reported phase. This means that, according to the mass density rule, the new polymorph is probably metastable and not the most thermodynamically stable phase (Burger & Ramberger, 1979 ).

Figure 3
Calculated mass densities of the terthiophene phases as a function of temperature. The previously determined phase is represented by the red circles (van Bolhuis et al., 1989

; Azumi et al., 2003

), the surface-confined phase of this work is indicated by black circles.

Next, we discuss the molecular packing within the new polymorph. The molecules are arranged in layers in which three distinct layer types are found that vary by the tilt angles of the molecules towards different sides (Fig. 4). After a sequence of three layers, the stacking of the layers continues periodically. Within a single layer the molecules are packed with a herringbone motif, so that the aromatic planes of the neighbouring molecules are tilted by about 55° relative to each other. However, not all molecules are arranged in the same manner within the herringbone pattern, some molecules are considerably disordered meaning that a cis conformation and a 180° molecular flip is possible. These disarrangements are clearly visible in Fig. 4. In contrast, the known crystal structure of 3T shows only molecules in the trans conformation, and no 180° flipped or disordered molecules are present. There, a herringbone layer is formed by identically aligned molecules enclosing a herringbone angle of 59° between neighbouring molecules.

Figure 4
Arrangement of terthiophene molecules relative to the substrate surface within the surface-confined phase in a front view projected along the b axis. The crystallographic plane (30−3) is arranged parallel to the substrate surface.

However, the most striking difference between the two polymorphs of 3T is that the phase presented here shows a planar boundary of the herringbone layers. This means that the terminal ends of the molecules are arranged at one topographical level so that a flat plane confines a single herringbone layer. Therefore, we can designate this polymorph as a confined phase. In the case of the previously known structure of 3T, the confinement of molecules is only observed in the crystallographic b direction. Whereas for the new polymorph, the confinement is found in two dimensions, i.e. the herringbone layers are able to adapt to the two-dimensional substrate surface. Note that the packing for both polymorphs along the b axis is practically identical, which results in nearly equal lattice constants in that direction.

The crystallographic planes with the Miller indices (30−3) are parallel to the herringbone layers, their interplanar distances (d) of 12.29 Å are calculated based on the single-crystal solution. This value is in excellent agreement with the observed distances from the specular X-ray diffraction pattern (Fig. 2b). Since specular X-ray diffraction probes only crystallographic planes that are parallel to the substrate surface, it can be concluded that the herringbone layers of the crystals within our samples are oriented parallel to the substrate surfaces. The two experimental observations of (i) confined herringbone layers which are (ii) oriented parallel to the substrate surface, reveal that the presence of a surface is crucial for the polymorph formation.

It is well known that the surfaces of herringbone layers are typically low energy surfaces and these surfaces are responsible for the plate-like morphology (Nabok et al., 2008 ). However, the origin of confined herringbone layers is less clear. One mechanism would be a further reduction of surface energies due to maximizing intermolecular interactions at the surface (and also within the bulk), so that at elevated temperatures a rearrangement of the confined herringbone layers towards the previously known 3T phase could be possible (Schweicher et al., 2011). Another mechanism is related to interaction energies at the interface between a substrate surface and 3T molecules. Dense packing of the molecules with the substrate surface results in an energy gain, so that an adaptation to the surface by the molecules would result in confinement with the substrate surface. In summary, the crystallization of the polymorph is associated with frustration between competing solid-state synthons which, for this system, are represented by the efficient molecular packing due to quadrupolar intermolecular interactions and flat surface constraints, used for crystal growth. As a consequence, a high number of molecules (Z = 10.5) are part of the asymmetric unit (Anderson et al., 2008 ).

4. Conclusions

A new polymorph of terthiophene (3T) has been prepared by thermal gradient crystallization and the crystal structure was solved using single-crystal X-ray diffraction. The similarities between the new polymorph and the previously documented phase of 3T are the formation of herringbone layers and the stacking of these layers upon each other. The molecular packing within one herringbone layer along the b axis is identical for both structures, where the terminal ends of the molecules complete the herringbone layer at the same level. However, the new polymorph presented here shows confinement in two dimensions, which is achieved by 180° flipped molecules and randomly reversed molecules at specific molecular sites. This molecular rearrangement is associated with a considerable enlargement of the crystallographic unit cell, which contains 42 molecules. Since the mass density of the new polymorph is slightly smaller than the previously documented phase, a metastable character of this polymorph can be concluded. The driving mechanism for the confinement cannot be given, however, because of the specific crystallization technique used here, an adaptation of the molecular packing to a flat substrate surface seems to play an important role and further highlights the potential for surfaces to be used to tune crystal packing.

Supporting information

CCDC reference: 1552752

Crystal structure: contains datablock I. DOI: https://doi.org/10.1107/S2052252518003949/ro5010sup1.cif

Computing details top

Data collection: Elettra XRD1 Data Collection SW; cell refinement: XDS (Kabsch, 2010); data reduction: XDS (Kabsch, 2010); program(s) used to solve structure: SHELXT (Sheldrick, 2015); program(s) used to refine structure: SHELXL2016/6 (Sheldrick, 2015); molecular graphics: ORTEP-3 for Windows - COOT; software used to prepare material for publication: enCIFer - publCIF.

(I) top

Crystal data top

C₁₂H₈S₃	F(000) = 5376
M_r = 248.37	D_x = 1.502 Mg m⁻³
Monoclinic, P2₁/n	Synchrotron radiation, λ = 0.700 Å
a = 43.822 (9) Å	Cell parameters from 13964 reflections
b = 5.689 (1) Å	θ = 0.6–28.2°
c = 48.331 (10) Å	µ = 0.60 mm⁻¹
β = 106.79 (3)°	T = 100 K
V = 11536 (4) Å³	Flat plate, colourless
Z = 42	0.10 × 0.10 × 0.01 mm

Data collection top

'Huber 4-circles Kappa Goniometer, Pilatus 2M detector' diffractometer	20951 reflections with I > 2σ(I)
Radiation source: Elettra Synchrotron - XRD1 BL	R_int = 0.047
Rotating crystal scans	θ_max = 28.2°, θ_min = 0.6°
Absorption correction: multi-scan SADABS v2012/1 (Bruker, 2012)	h = −59→59
T_min = 0.629, T_max = 0.746	k = −7→7
127933 measured reflections	l = −65→65
29739 independent reflections

Refinement top

Refinement on F²	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F² > 2σ(F²)] = 0.063	Hydrogen site location: inferred from neighbouring sites
wR(F²) = 0.191	H-atom parameters constrained
S = 1.03	w = 1/[σ²(F_o²) + (0.0896P)² + 17.608P] where P = (F_o² + 2F_c²)/3
29739 reflections	(Δ/σ)_max = 0.023
1903 parameters	Δρ_max = 1.58 e Å⁻³
512 restraints	Δρ_min = −1.36 e Å⁻³

Special details top

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

Refinement. Hydrogen atoms were included at calculated positions with isotropic Ufactors=1.2Ueq. Anisotropic thermal motion modeling has been applied to atoms with occupancy greater than 50%. Geometric and thermal restrains (DFIX, DANG, SADI, FLAT, DELU and SIMU) have been used for disordered 3T fragments.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq	Occ. (<1)
C3B_1	0.37710 (8)	−0.1109 (6)	0.12349 (9)	0.0348 (7)	0.9
H3B_1	0.381945	−0.238758	0.136686	0.042*	0.9
C2B_1	0.38948 (11)	−0.0753 (9)	0.09900 (10)	0.0499 (10)	0.9
H2B_1	0.403750	−0.182640	0.094180	0.060*	0.9
C1B_1	0.37904 (10)	0.1248 (7)	0.08336 (9)	0.0540 (8)	0.9
H1B_1	0.385371	0.171761	0.066977	0.065*	0.9
S1B_1	0.35365 (3)	0.2768 (2)	0.09675 (3)	0.0530 (3)	0.9
C4B_1	0.35656 (9)	0.0787 (7)	0.12413 (9)	0.0525 (7)	0.9
C5B_1	0.33908 (8)	0.1134 (6)	0.14512 (8)	0.0360 (8)	0.9
S2B_1	0.33901 (2)	−0.10014 (15)	0.17079 (2)	0.03450 (19)	0.9
C6B_1	0.32064 (9)	0.3019 (6)	0.14799 (9)	0.0414 (9)	0.9
H6B_1	0.317539	0.436364	0.135836	0.050*	0.9
C7B_1	0.30675 (9)	0.2761 (6)	0.17082 (9)	0.0424 (9)	0.9
H7B_1	0.293424	0.391441	0.175594	0.051*	0.9
C8B_1	0.31450 (8)	0.0672 (6)	0.18540 (8)	0.0369 (8)	0.9
C9B_1	0.30463 (12)	−0.0153 (7)	0.20981 (10)	0.0386 (8)	0.65
S3B_1	0.27689 (7)	0.1294 (5)	0.22196 (7)	0.0436 (5)	0.65
C12B_1	0.27857 (15)	−0.0759 (13)	0.24869 (16)	0.0381 (13)	0.65
H12B_1	0.266121	−0.070009	0.261833	0.046*	0.65
C11B_1	0.30013 (16)	−0.2475 (12)	0.24836 (16)	0.0418 (15)	0.65
H11B_1	0.304177	−0.370951	0.262184	0.050*	0.65
C10B_1	0.3150 (2)	−0.239 (2)	0.2288 (3)	0.066 (5)	0.65
H10B_1	0.329982	−0.351639	0.226411	0.079*	0.65
C3A_1	0.3463 (9)	0.295 (4)	0.1098 (7)	0.0539 (13)*	0.1
H3A_1	0.332315	0.405644	0.114494	0.065*	0.1
C2A_1	0.3612 (9)	0.315 (4)	0.0863 (7)	0.0527 (13)*	0.1
H2A_1	0.358668	0.449453	0.074112	0.063*	0.1
C1A_1	0.37904 (10)	0.1248 (7)	0.08336 (9)	0.0540 (8)	0.1
H1A_1	0.388395	0.104546	0.068075	0.065*	0.1
S1A_1	0.3822 (3)	−0.0651 (19)	0.1098 (3)	0.0523 (10)*	0.1
C4A_1	0.35656 (9)	0.0787 (7)	0.12413 (9)	0.0525 (7)	0.1
S2A_1	0.3196 (2)	0.1264 (15)	0.16198 (18)	0.0418 (18)*	0.1
C5A_1	0.3455 (6)	−0.021 (4)	0.1470 (5)	0.034 (6)*	0.1
C6A_1	0.3553 (7)	−0.231 (4)	0.1611 (6)	0.046 (8)*	0.1
H6A_1	0.369155	−0.339085	0.155701	0.056*	0.1
C7A_1	0.3426 (6)	−0.267 (3)	0.1843 (5)	0.032 (6)*	0.1
H7A_1	0.346836	−0.402861	0.196198	0.038*	0.1
C8A_1	0.3232 (5)	−0.086 (3)	0.1882 (4)	0.025 (5)*	0.1
C9A_1	0.3073 (11)	−0.074 (6)	0.2108 (8)	0.030 (3)*	0.1
S3A_1	0.2826 (3)	0.133 (2)	0.2151 (3)	0.040 (3)*	0.1
C12A_1	0.277 (3)	0.003 (16)	0.246 (2)	0.09 (5)*	0.1
H12A_1	0.262716	0.058929	0.255827	0.114*	0.1
C11A_1	0.296 (2)	−0.190 (12)	0.2529 (15)	0.06 (5)*	0.1
H11A_1	0.297797	−0.266669	0.270789	0.072*	0.1
C10A_1	0.3104 (15)	−0.269 (8)	0.2352 (10)	0.052 (3)*	0.1
H10A_1	0.321118	−0.415256	0.236571	0.062*	0.1
C9C_1	0.30463 (12)	−0.0153 (7)	0.20981 (10)	0.0386 (8)	0.25
S3C_1	0.3185 (2)	−0.2391 (16)	0.22924 (18)	0.053 (2)*	0.25
C12C_1	0.2938 (9)	−0.204 (6)	0.2517 (7)	0.042 (12)*	0.25
H12C_1	0.292658	−0.307274	0.266809	0.050*	0.25
C11C_1	0.2767 (9)	−0.004 (5)	0.2437 (7)	0.049 (10)*	0.25
H11C_1	0.265033	0.060036	0.255696	0.059*	0.25
C10C_1	0.2764 (7)	0.100 (5)	0.2197 (6)	0.0414 (12)*	0.25
H10C_1	0.262212	0.220425	0.210053	0.050*	0.25
C3A_2	0.44804 (7)	0.8067 (6)	0.19546 (7)	0.0303 (6)	0.95
H3A_2	0.449887	0.923698	0.209873	0.036*	0.95
C2A_2	0.46259 (8)	0.8136 (7)	0.17178 (8)	0.0394 (8)	0.95
H2A_2	0.475642	0.939957	0.169124	0.047*	0.95
C1A_2	0.45585 (8)	0.6236 (7)	0.15384 (8)	0.0455 (8)	0.95
H1A_2	0.463589	0.604674	0.137526	0.055*	0.95
S1A_2	0.43226 (2)	0.42532 (18)	0.16374 (2)	0.0425 (2)	0.95
C4A_2	0.43032 (8)	0.5892 (6)	0.19295 (7)	0.0370 (7)	0.95
C5A_2	0.41341 (7)	0.5045 (6)	0.21270 (7)	0.0345 (7)	0.95
S2A_2	0.41284 (2)	0.66110 (15)	0.24319 (2)	0.03474 (18)	0.95
C6A_2	0.39715 (8)	0.2960 (7)	0.21145 (8)	0.0389 (8)	0.95
H6A_2	0.395014	0.183865	0.196441	0.047*	0.95
C7A_2	0.38396 (8)	0.2646 (6)	0.23461 (7)	0.0361 (7)	0.95
H7A_2	0.371894	0.130284	0.236612	0.043*	0.95
C8A_2	0.39029 (7)	0.4475 (6)	0.25392 (7)	0.0313 (6)	0.95
C9A_2	0.38043 (7)	0.4775 (5)	0.27980 (7)	0.0321 (6)	0.95
S3A_2	0.35635 (2)	0.27173 (16)	0.28957 (2)	0.0399 (2)	0.95
C12A_2	0.35543 (8)	0.4316 (6)	0.31921 (8)	0.0412 (7)	0.95
H12A_2	0.344098	0.385223	0.332362	0.049*	0.95
C11A_2	0.37257 (8)	0.6305 (6)	0.32180 (8)	0.0364 (7)	0.95
H11A_2	0.374651	0.739083	0.337173	0.044*	0.95
C10A_2	0.38754 (7)	0.6643 (6)	0.29911 (7)	0.0316 (6)	0.95
H10A_2	0.400401	0.795356	0.297610	0.038*	0.95
C3B_2	0.4212 (13)	0.389 (6)	0.1729 (9)	0.0354 (14)*	0.05
H3B_2	0.407615	0.262335	0.174111	0.042*	0.05
C2B_2	0.4375 (14)	0.427 (7)	0.1504 (9)	0.0414 (12)*	0.05
H2B_2	0.435252	0.321103	0.134707	0.050*	0.05
C1B_2	0.45585 (8)	0.6236 (7)	0.15384 (8)	0.0455 (8)	0.05
H1B_2	0.468375	0.667042	0.141562	0.055*	0.05
S1B_2	0.4534 (4)	0.782 (3)	0.1832 (3)	0.042 (4)*	0.05
C4B_2	0.43032 (8)	0.5892 (6)	0.19295 (7)	0.0370 (7)	0.05
C5B_2	0.4178 (13)	0.617 (6)	0.2177 (9)	0.0343 (11)*	0.05
S2B_2	0.3938 (3)	0.413 (2)	0.2281 (2)	0.024 (2)*	0.05
C6B_2	0.4217 (13)	0.815 (5)	0.2349 (8)	0.0345 (11)*	0.05
H6B_2	0.431871	0.954338	0.231393	0.041*	0.05
C7B_2	0.4088 (16)	0.788 (6)	0.2584 (10)	0.06 (2)*	0.05
H7B_2	0.410215	0.905414	0.272714	0.068*	0.05
C8B_2	0.3943 (7)	0.576 (4)	0.2586 (4)	0.08 (3)*	0.05
C9B_2	0.38043 (7)	0.4775 (5)	0.27980 (7)	0.0321 (6)	0.05
S3B_2	0.3772 (6)	0.648 (3)	0.3085 (4)	0.059 (6)*	0.05
C12B_2	0.35543 (8)	0.4316 (6)	0.31921 (8)	0.0412 (7)	0.05
H12B_2	0.349047	0.438724	0.336378	0.049*	0.05
C11B_2	0.3487 (12)	0.254 (5)	0.3007 (7)	0.027 (9)*	0.05
H11B_2	0.338672	0.113237	0.304106	0.032*	0.05
C10B_2	0.3580 (10)	0.295 (6)	0.2747 (6)	0.026 (9)*	0.05
H10B_2	0.350231	0.211020	0.256994	0.031*	0.05
C3B_3	0.48713 (9)	1.2727 (7)	0.25046 (8)	0.0311 (7)	0.9
H3B_3	0.471799	1.375189	0.254428	0.037*	0.9
C2B_3	0.50340 (9)	1.3113 (7)	0.22846 (9)	0.0400 (8)	0.9
H2B_3	0.499711	1.445025	0.216166	0.048*	0.9
C1B_3	0.52436 (18)	1.1380 (10)	0.22714 (10)	0.0399 (15)	0.9
H1B_3	0.536892	1.138799	0.214057	0.048*	0.9
S1B_3	0.52562 (2)	0.92055 (18)	0.25148 (2)	0.0397 (2)	0.9
C4B_3	0.49773 (7)	1.0594 (7)	0.26495 (12)	0.0301 (12)	0.9
C5B_3	0.48862 (7)	0.9580 (6)	0.28892 (7)	0.0295 (6)	0.9
S2B_3	0.46284 (2)	1.11095 (14)	0.30373 (2)	0.03092 (17)	0.9
C6B_3	0.49830 (8)	0.7532 (6)	0.30342 (8)	0.0347 (7)	0.9
H6B_3	0.512263	0.644899	0.298308	0.042*	0.9
C7B_3	0.48545 (8)	0.7175 (6)	0.32695 (8)	0.0328 (7)	0.9
H7B_3	0.489990	0.583873	0.339238	0.039*	0.9
C8B_3	0.46579 (7)	0.8971 (6)	0.32996 (7)	0.0293 (6)	0.9
C9B_3	0.44975 (13)	0.9214 (9)	0.35216 (11)	0.0311 (8)	0.7
S3B_3	0.45439 (9)	0.7220 (6)	0.37893 (8)	0.0363 (6)	0.7
C12B_3	0.43011 (18)	0.8686 (14)	0.39457 (14)	0.0376 (16)	0.7
H12B_3	0.425454	0.817218	0.411613	0.045*	0.7
C11B_3	0.41794 (16)	1.0692 (15)	0.3800 (2)	0.0360 (12)	0.7
H11B_3	0.403709	1.170943	0.385745	0.043*	0.7
C10B_3	0.4290 (4)	1.113 (3)	0.3544 (3)	0.039 (3)	0.7
H10B_3	0.423501	1.243083	0.341698	0.047*	0.7
C3A_3	0.5183 (9)	0.870 (5)	0.2659 (7)	0.065 (12)*	0.1
H3A_3	0.522825	0.730576	0.277084	0.078*	0.1
C2A_3	0.5321 (6)	0.934 (4)	0.2425 (5)	0.020 (6)*	0.1
H2A_3	0.548644	0.846656	0.238190	0.024*	0.1
C1A_3	0.5189 (19)	1.129 (10)	0.2278 (14)	0.08 (4)*	0.1
H1A_3	0.522766	1.178929	0.210327	0.093*	0.1
S1A_3	0.4950 (2)	1.2716 (16)	0.2437 (2)	0.032 (2)*	0.1
C4A_3	0.4974 (6)	1.049 (4)	0.2692 (4)	0.07 (3)*	0.1
C5A_3	0.4793 (6)	1.069 (4)	0.2898 (5)	0.032 (6)*	0.1
S2A_3	0.4794 (2)	0.8546 (15)	0.31529 (18)	0.0407 (18)*	0.1
C6A_3	0.4598 (8)	1.252 (4)	0.2924 (6)	0.051 (9)*	0.1
H6A_3	0.455095	1.380815	0.279418	0.062*	0.1
C7A_3	0.4473 (7)	1.231 (4)	0.3160 (6)	0.043 (8)*	0.1
H7A_3	0.434788	1.348732	0.321522	0.052*	0.1
C8A_3	0.4555 (6)	1.019 (4)	0.3302 (5)	0.031 (5)*	0.1
C9A_3	0.4450 (15)	0.942 (8)	0.3544 (10)	0.029 (5)*	0.1
S3A_3	0.4204 (3)	1.096 (2)	0.3672 (3)	0.042 (2)*	0.1
C12A_3	0.4222 (9)	0.909 (6)	0.3950 (6)	0.020 (9)*	0.1
H12A_3	0.410578	0.929507	0.408601	0.024*	0.1
C11A_3	0.4425 (11)	0.728 (6)	0.3954 (8)	0.063 (13)*	0.1
H11A_3	0.446845	0.608942	0.409783	0.076*	0.1
C10A_3	0.4571 (12)	0.731 (6)	0.3715 (9)	0.028 (6)*	0.1
H10A_3	0.471513	0.618586	0.367861	0.034*	0.1
C9C_3	0.44975 (13)	0.9214 (9)	0.35216 (11)	0.0311 (8)	0.2
S3C_3	0.4257 (4)	1.128 (2)	0.3548 (3)	0.034 (3)*	0.2
C12C_3	0.4193 (9)	1.023 (5)	0.3859 (6)	0.052 (12)*	0.2
H12C_3	0.407013	1.100884	0.396457	0.062*	0.2
C11C_3	0.4344 (9)	0.814 (5)	0.3934 (6)	0.037 (8)*	0.2
H11C_3	0.432105	0.722238	0.409089	0.044*	0.2
C10C_3	0.4545 (15)	0.742 (8)	0.3752 (10)	0.031 (11)*	0.2
H10C_3	0.467812	0.606777	0.377684	0.038*	0.2
C3_4	0.59363 (6)	0.7169 (5)	0.33862 (6)	0.0236 (5)
H3_4	0.596820	0.834227	0.353164	0.028*
C2_4	0.60681 (7)	0.7164 (6)	0.31400 (7)	0.0364 (7)
H2_4	0.620299	0.837706	0.310812	0.044*
C1_4	0.59816 (8)	0.5279 (7)	0.29603 (7)	0.0392 (7)
H1_4	0.604901	0.505645	0.279211	0.047*
S1_4	0.57423 (2)	0.33830 (16)	0.30679 (2)	0.03912 (18)
C4_4	0.57477 (7)	0.5043 (5)	0.33662 (6)	0.0289 (6)
C5_4	0.55771 (6)	0.4293 (5)	0.35667 (6)	0.0275 (6)
S2_4	0.55748 (2)	0.60410 (12)	0.38596 (2)	0.02747 (14)
C6_4	0.54062 (7)	0.2258 (5)	0.35639 (6)	0.0297 (6)
H6_4	0.538148	0.106875	0.342112	0.036*
C7_4	0.52717 (7)	0.2127 (5)	0.37961 (6)	0.0291 (6)
H7_4	0.514664	0.083765	0.382513	0.035*
C8_4	0.53394 (6)	0.4046 (5)	0.39756 (6)	0.0260 (5)
C9_4	0.52381 (6)	0.4550 (5)	0.42307 (6)	0.0259 (5)
S3_4	0.49815 (2)	0.26971 (14)	0.43359 (2)	0.03378 (16)
C12_4	0.49764 (7)	0.4472 (6)	0.46194 (7)	0.0332 (6)
H12_4	0.485733	0.414217	0.475084	0.040*
C11_4	0.51622 (7)	0.6414 (6)	0.46357 (7)	0.0321 (6)
H11_4	0.518800	0.757721	0.478177	0.039*
C10_4	0.53159 (6)	0.6533 (5)	0.44100 (6)	0.0268 (5)
H10_4	0.545079	0.777570	0.438584	0.032*
C3_5	0.63298 (6)	1.2088 (5)	0.39171 (6)	0.0272 (5)
H3_5	0.618428	1.320665	0.395214	0.033*
C2_5	0.64861 (8)	1.2319 (6)	0.36992 (7)	0.0378 (7)
H2_5	0.645355	1.360579	0.356865	0.045*
C1_5	0.66884 (8)	1.0496 (6)	0.36968 (7)	0.0385 (7)
H1_5	0.681311	1.038890	0.356582	0.046*
S1_5	0.66931 (2)	0.84516 (15)	0.39518 (2)	0.03814 (18)
C4_5	0.64181 (6)	0.9981 (5)	0.40756 (6)	0.0295 (6)
C5_5	0.63200 (6)	0.9137 (5)	0.43196 (6)	0.0290 (6)
S2_5	0.60704 (2)	1.08308 (13)	0.44580 (2)	0.02918 (15)
C6_5	0.64038 (7)	0.7099 (5)	0.44744 (7)	0.0319 (6)
H6_5	0.653782	0.593477	0.443011	0.038*
C7_5	0.62697 (7)	0.6911 (6)	0.47070 (7)	0.0318 (6)
H7_5	0.630433	0.560328	0.483457	0.038*
C8_5	0.60854 (7)	0.8799 (5)	0.47301 (6)	0.0285 (6)
C9A_5	0.59183 (7)	0.9221 (5)	0.49451 (7)	0.0309 (6)	0.75
S3A_5	0.59473 (6)	0.7364 (3)	0.52203 (5)	0.0375 (3)	0.75
C12A_5	0.57056 (17)	0.9068 (12)	0.53633 (13)	0.0402 (14)	0.75
H12A_5	0.564999	0.870261	0.553432	0.048*	0.75
C11A_5	0.56038 (15)	1.1034 (12)	0.51957 (17)	0.0386 (13)	0.75
H11A_5	0.546730	1.218468	0.523900	0.046*	0.75
C10A_5	0.5712 (3)	1.1166 (18)	0.4972 (2)	0.038 (2)	0.75
H10A_5	0.566159	1.242742	0.483785	0.045*	0.75
C9B_5	0.59183 (7)	0.9221 (5)	0.49451 (7)	0.0309 (6)	0.25
S3B_5	0.5699 (2)	1.1501 (14)	0.49426 (18)	0.0261 (13)*	0.25
C12B_5	0.5606 (5)	1.056 (3)	0.5257 (4)	0.028 (5)*	0.25
H12B_5	0.547533	1.140020	0.534930	0.034*	0.25
C11B_5	0.5746 (5)	0.847 (3)	0.5350 (4)	0.032 (5)*	0.25
H11B_5	0.571561	0.763844	0.551019	0.039*	0.25
C10B_5	0.5927 (8)	0.770 (5)	0.5197 (6)	0.0364 (12)*	0.25
H10B_5	0.605083	0.630607	0.524205	0.044*	0.25
C3_6	0.73796 (6)	0.6628 (5)	0.47979 (6)	0.0277 (5)
H3_6	0.741446	0.783955	0.493892	0.033*
C2_6	0.75160 (8)	0.6536 (6)	0.45578 (7)	0.0373 (7)
H2_6	0.765522	0.771223	0.452463	0.045*
C1_6	0.74279 (8)	0.4629 (7)	0.43849 (8)	0.0422 (8)
H1_6	0.749870	0.433180	0.422004	0.051*
S1_6	0.71773 (2)	0.28348 (16)	0.44958 (2)	0.04012 (19)
C4_6	0.71849 (7)	0.4606 (5)	0.47874 (6)	0.0298 (6)
C5_6	0.70078 (7)	0.3972 (5)	0.49897 (6)	0.0287 (6)
S2_6	0.70058 (2)	0.58498 (12)	0.52712 (2)	0.02817 (15)
C6_6	0.68338 (7)	0.1979 (5)	0.49962 (7)	0.0313 (6)
H6_6	0.680911	0.073138	0.486089	0.038*
C7_6	0.66950 (7)	0.1989 (5)	0.52274 (7)	0.0318 (6)
H7_6	0.656702	0.073970	0.526222	0.038*
C8_6	0.67627 (7)	0.3973 (5)	0.53963 (6)	0.0282 (6)
C9_6	0.66608 (6)	0.4620 (5)	0.56459 (6)	0.0288 (6)
S3_6	0.63968 (2)	0.28682 (16)	0.57558 (2)	0.03991 (19)
C12_6	0.63895 (8)	0.4759 (6)	0.60277 (7)	0.0388 (7)
H12_6	0.626696	0.450876	0.615828	0.047*
C11_6	0.65793 (8)	0.6668 (6)	0.60361 (7)	0.0361 (7)
H11_6	0.660295	0.787732	0.617625	0.043*
C10_6	0.67426 (6)	0.6710 (5)	0.58147 (6)	0.0267 (5)
H10_6	0.688022	0.791957	0.578661	0.032*
C5B_7	0.77472 (8)	−0.1057 (7)	0.57338 (8)	0.0306 (7)	0.9
S2B_7	0.75041 (2)	0.07814 (14)	0.58635 (2)	0.03111 (17)	0.9
C6B_7	0.78180 (8)	−0.3082 (6)	0.58979 (8)	0.0341 (7)	0.9
H6B_7	0.794715	−0.431517	0.586121	0.041*	0.9
C7B_7	0.76766 (8)	−0.3112 (6)	0.61265 (8)	0.0347 (7)	0.9
H7B_7	0.770115	−0.438302	0.625871	0.042*	0.9
C8B_7	0.75021 (8)	−0.1157 (6)	0.61403 (7)	0.0326 (7)	0.9
C9B_7	0.73368 (12)	−0.0609 (8)	0.63509 (9)	0.0364 (9)	0.55
S3B_7	0.73325 (9)	−0.2264 (5)	0.66360 (7)	0.0382 (6)	0.55
C12B_7	0.70968 (17)	−0.0392 (13)	0.67561 (14)	0.0375 (15)	0.55
H12B_7	0.703071	−0.063240	0.692462	0.045*	0.55
C11B_7	0.70149 (14)	0.1520 (12)	0.65758 (16)	0.0302 (12)	0.55
H11B_7	0.688068	0.273030	0.660980	0.036*	0.55
C10B_7	0.71484 (17)	0.1600 (12)	0.63220 (16)	0.0167 (14)	0.55
H10B_7	0.711931	0.278053	0.617770	0.020*	0.55
C3B_7	0.77688 (13)	0.1669 (10)	0.53276 (13)	0.0278 (11)	0.8
H3B_7	0.762305	0.280791	0.535768	0.033*	0.8
C2B_7	0.79316 (11)	0.1834 (8)	0.51071 (10)	0.0318 (8)	0.8
H2B_7	0.790442	0.310638	0.497487	0.038*	0.8
C1B_7	0.81274 (11)	−0.0020 (9)	0.51087 (12)	0.0355 (10)	0.8
H1B_7	0.824989	−0.020288	0.497690	0.043*	0.8
S1B_7	0.81270 (3)	−0.1987 (2)	0.53764 (3)	0.0339 (2)	0.8
C4B_7	0.78534 (8)	−0.0379 (9)	0.54903 (8)	0.0306 (8)	0.8
C3C_7	0.8064 (11)	−0.194 (7)	0.5406 (11)	0.0332 (12)*	0.1
H3C_7	0.813513	−0.346174	0.547538	0.040*	0.1
C2C_7	0.8140 (12)	−0.055 (9)	0.5186 (9)	0.035 (12)*	0.1
H2C_7	0.832492	−0.096863	0.513237	0.041*	0.1
C1C_7	0.7968 (13)	0.132 (9)	0.5049 (10)	0.058 (19)*	0.1
H1C_7	0.796890	0.207884	0.487407	0.070*	0.1
S1C_7	0.7753 (7)	0.192 (4)	0.5281 (6)	0.093 (9)*	0.1
C4C_7	0.78534 (8)	−0.0379 (9)	0.54903 (8)	0.0306 (8)	0.1
C3A_7	0.8027 (7)	−0.310 (4)	0.5534 (5)	0.040 (7)*	0.1
H3A_7	0.805351	−0.421669	0.568466	0.048*	0.1
C2A_7	0.8162 (7)	−0.330 (4)	0.5297 (6)	0.039 (7)*	0.1
H2A_7	0.826832	−0.466554	0.525974	0.046*	0.1
C1A_7	0.8122 (10)	−0.131 (5)	0.5129 (7)	0.050 (11)*	0.1
H1A_7	0.821124	−0.109558	0.497363	0.060*	0.1
S1A_7	0.7893 (3)	0.0714 (19)	0.5234 (2)	0.051 (2)*	0.1
C4A_7	0.7849 (18)	−0.099 (8)	0.5510 (12)	0.10 (4)*	0.1
C5A_7	0.7684 (9)	−0.024 (4)	0.5713 (6)	0.040 (10)*	0.1
S2A_7	0.76699 (17)	−0.1858 (13)	0.60148 (16)	0.0299 (14)*	0.1
C6A_7	0.7517 (7)	0.187 (4)	0.5697 (5)	0.034 (6)*	0.1
H6A_7	0.749597	0.299397	0.554673	0.041*	0.1
C7A_7	0.7384 (8)	0.214 (4)	0.5928 (6)	0.046 (8)*	0.1
H7A_7	0.726539	0.348961	0.595132	0.055*	0.1
C8A_7	0.7441 (6)	0.028 (4)	0.6116 (5)	0.046 (8)*	0.1
C9A_7	0.7314 (11)	0.002 (4)	0.6359 (7)	0.022 (6)*	0.05
S3A_7	0.7344 (6)	−0.226 (4)	0.6575 (5)	0.024 (5)*	0.05
C12A_7	0.7167 (7)	−0.098 (7)	0.6799 (5)	0.046 (3)*	0.05
H12A_7	0.712623	−0.172777	0.695962	0.055*	0.05
C11A_7	0.7090 (7)	0.132 (7)	0.6718 (6)	0.043 (2)*	0.05
H11A_7	0.698783	0.229962	0.682315	0.051*	0.05
C10A_7	0.7174 (6)	0.219 (5)	0.6459 (6)	0.043 (2)*	0.05
H10A_7	0.714584	0.371670	0.637735	0.051*	0.05
C9C_7	0.73368 (12)	−0.0609 (8)	0.63509 (9)	0.0364 (9)	0.35
S3C_7	0.71343 (14)	0.1724 (9)	0.63818 (12)	0.0427 (13)*	0.35
C12C_7	0.7038 (3)	0.085 (2)	0.6668 (2)	0.036 (3)*	0.35
H12C_7	0.690003	0.169146	0.675207	0.043*	0.35
C11C_7	0.7183 (3)	−0.125 (2)	0.6773 (2)	0.046 (3)*	0.35
H11C_7	0.715576	−0.197828	0.694093	0.055*	0.35
C10C_7	0.7385 (5)	−0.229 (3)	0.6605 (5)	0.037 (6)*	0.35
H10C_7	0.751255	−0.367084	0.664579	0.044*	0.35
C9D_7	0.7314 (11)	0.002 (4)	0.6359 (7)	0.022 (6)*	0.05
S3D_7	0.7076 (5)	0.198 (4)	0.6498 (6)	0.038 (2)*	0.05
C12D_7	0.7099 (10)	0.034 (11)	0.6774 (8)	0.0366 (19)*	0.05
H12D_7	0.700399	0.075904	0.692060	0.044*	0.05
C11D_7	0.7267 (10)	−0.172 (7)	0.6782 (7)	0.029 (14)*	0.05
H11D_7	0.729941	−0.285498	0.693250	0.035*	0.05
C10D_7	0.7397 (12)	−0.197 (7)	0.6514 (12)	0.023 (6)*	0.05
H10D_7	0.751228	−0.325942	0.647045	0.028*	0.05
C3_8	0.85959 (6)	0.6813 (6)	0.28148 (6)	0.0283 (6)
H3_8	0.853871	0.793617	0.293660	0.034*
C2_8	0.88706 (7)	0.6955 (6)	0.27101 (7)	0.0377 (7)
H2_8	0.902101	0.819970	0.276042	0.045*
C1_8	0.88975 (8)	0.5155 (7)	0.25325 (7)	0.0410 (7)
H1_8	0.906489	0.502145	0.244498	0.049*
S1_8	0.85962 (2)	0.31782 (16)	0.24862 (2)	0.03999 (19)
C4_8	0.84235 (7)	0.4732 (6)	0.27079 (6)	0.0302 (6)
C5_8	0.81304 (7)	0.3907 (5)	0.27557 (6)	0.0280 (6)
S2_8	0.79320 (2)	0.56347 (13)	0.29456 (2)	0.02776 (14)
C6_8	0.79685 (7)	0.1856 (5)	0.26667 (6)	0.0313 (6)
H6_8	0.804091	0.067408	0.256192	0.038*
C7_8	0.76830 (7)	0.1669 (5)	0.27460 (6)	0.0301 (6)
H7_8	0.754313	0.035872	0.269860	0.036*
C8_8	0.76296 (7)	0.3592 (5)	0.28995 (6)	0.0266 (5)
C9A_8	0.73542 (7)	0.4024 (5)	0.30026 (6)	0.0296 (6)	0.7
S3A_8	0.70447 (6)	0.2155 (6)	0.29289 (7)	0.0356 (6)	0.7
C12A_8	0.68360 (14)	0.3881 (14)	0.31015 (16)	0.0355 (13)	0.7
H12A_8	0.662933	0.350388	0.311418	0.043*	0.7
C11A_8	0.69999 (18)	0.5859 (15)	0.32188 (18)	0.0426 (16)	0.7
H11A_8	0.691814	0.702031	0.331951	0.051*	0.7
C10A_8	0.7296 (3)	0.5984 (19)	0.3175 (3)	0.042 (3)	0.7
H10A_8	0.744460	0.720624	0.324883	0.050*	0.7
C9B_8	0.73542 (7)	0.4024 (5)	0.30026 (6)	0.0296 (6)	0.3
S3B_8	0.73060 (19)	0.6337 (13)	0.31783 (16)	0.0331 (13)*	0.3
C12B_8	0.6930 (4)	0.546 (3)	0.3190 (5)	0.035 (4)*	0.3
H12B_8	0.679836	0.635373	0.327577	0.042*	0.3
C11B_8	0.6848 (4)	0.332 (3)	0.3059 (5)	0.039 (5)*	0.3
H11B_8	0.665745	0.250548	0.305570	0.047*	0.3
C10B_8	0.7067 (5)	0.249 (4)	0.2936 (7)	0.031 (6)*	0.3
H10B_8	0.704139	0.110752	0.282144	0.038*	0.3
C4A_9	0.90766 (7)	0.9555 (6)	0.34094 (6)	0.0335 (6)	0.7
C3A_9	0.9101 (3)	1.169 (2)	0.3247 (2)	0.028 (2)	0.7
H3A_9	0.893908	1.284801	0.318357	0.034*	0.7
C2A_9	0.9408 (2)	1.1736 (18)	0.3200 (2)	0.050 (2)	0.7
H2A_9	0.947920	1.297305	0.310216	0.060*	0.7
C1A_9	0.95916 (11)	0.9791 (15)	0.33127 (16)	0.0459 (17)	0.7
H1A_9	0.980222	0.954775	0.330164	0.055*	0.7
S1A_9	0.94025 (3)	0.7945 (3)	0.34680 (4)	0.0379 (3)	0.7
C4B_9	0.90766 (7)	0.9555 (6)	0.34094 (6)	0.0335 (6)	0.3
C3B_9	0.9375 (5)	0.814 (5)	0.3468 (7)	0.115 (10)*	0.3
H3B_9	0.941657	0.669928	0.357093	0.138*	0.3
C2B_9	0.9587 (5)	0.934 (5)	0.3342 (8)	0.113 (10)*	0.3
H2B_9	0.978357	0.867961	0.333333	0.135*	0.3
C1B_9	0.9485 (4)	1.150 (4)	0.3235 (7)	0.048 (6)*	0.3
H1B_9	0.960811	1.258296	0.316241	0.058*	0.3
S1B_9	0.9113 (2)	1.2005 (14)	0.32481 (15)	0.0339 (17)*	0.3
C5_9	0.88097 (7)	0.8856 (5)	0.35107 (6)	0.0302 (6)
S2_9	0.84848 (2)	1.06976 (13)	0.34720 (2)	0.02864 (15)
C6_9	0.87747 (7)	0.6835 (6)	0.36550 (6)	0.0323 (6)
H6_9	0.892743	0.560247	0.369659	0.039*
C7_9	0.84900 (7)	0.6772 (5)	0.37350 (6)	0.0310 (6)
H7_9	0.843171	0.549622	0.383605	0.037*
C8_9	0.83056 (7)	0.8741 (5)	0.36523 (6)	0.0261 (5)
C9_9	0.80066 (7)	0.9335 (5)	0.37053 (6)	0.0270 (5)
S3_9	0.78530 (2)	0.76255 (16)	0.39266 (2)	0.03910 (18)
C12_9	0.75333 (8)	0.9431 (7)	0.38843 (7)	0.0403 (7)
H12_9	0.736854	0.917088	0.397246	0.048*
C11_9	0.75410 (7)	1.1290 (6)	0.37097 (7)	0.0358 (7)
H11_9	0.737995	1.246352	0.366222	0.043*
C10_9	0.78135 (6)	1.1315 (5)	0.36044 (6)	0.0287 (6)
H10_9	0.785835	1.249940	0.348320	0.034*
C3A_10	1.00136 (12)	0.7872 (8)	0.42568 (10)	0.0335 (9)	0.95
H3A_10	0.994771	0.884797	0.438844	0.040*	0.95
C2A_10	1.02815 (10)	0.8297 (8)	0.41561 (9)	0.0507 (10)	0.95
H2A_10	1.041523	0.962995	0.421493	0.061*	0.95
C1A_10	1.03342 (10)	0.6668 (8)	0.39697 (9)	0.0517 (10)	0.95
H1A_10	1.050479	0.673116	0.388525	0.062*	0.95
S1A_10	1.00538 (3)	0.4491 (2)	0.39066 (2)	0.0519 (3)	0.95
C4A_10	0.98570 (9)	0.5763 (7)	0.41318 (8)	0.0406 (8)	0.95
C5A_10	0.95728 (8)	0.4660 (7)	0.41663 (7)	0.0388 (8)	0.95
S2A_10	0.93534 (2)	0.60263 (16)	0.43656 (2)	0.0398 (2)	0.95
C6A_10	0.94357 (9)	0.2550 (6)	0.40608 (8)	0.0413 (8)	0.95
H6A_10	0.952082	0.153225	0.394590	0.050*	0.95
C7A_10	0.91559 (9)	0.2030 (6)	0.41389 (7)	0.0395 (8)	0.95
H7A_10	0.903491	0.063466	0.408234	0.047*	0.95
C8A_10	0.90772 (9)	0.3758 (6)	0.43055 (7)	0.0362 (7)	0.95
C9A_10	0.88058 (9)	0.3833 (6)	0.44148 (8)	0.0346 (7)	0.85
S3A_10	0.85134 (3)	0.1741 (2)	0.43192 (3)	0.0456 (3)	0.85
C12A_10	0.82894 (13)	0.3018 (11)	0.45128 (13)	0.0475 (11)	0.85
H12A_10	0.808942	0.244347	0.452293	0.057*	0.85
C11A_10	0.84367 (17)	0.4983 (11)	0.46515 (13)	0.0490 (14)	0.85
H11A_10	0.834765	0.591157	0.477202	0.059*	0.85
C10A_10	0.8739 (2)	0.5547 (14)	0.4601 (2)	0.0417 (19)	0.85
H10A_10	0.887040	0.685204	0.468064	0.050*	0.85
C9B_10	0.88058 (9)	0.3833 (6)	0.44148 (8)	0.0346 (7)	0.1
S3B_10	0.8711 (4)	0.589 (3)	0.4615 (5)	0.035 (4)*	0.1
C12B_10	0.8374 (4)	0.446 (4)	0.4637 (4)	0.032 (12)*	0.1
H12B_10	0.824464	0.490550	0.475583	0.039*	0.1
C11B_10	0.8321 (6)	0.255 (6)	0.4453 (9)	0.024 (9)*	0.1
H11B_10	0.812549	0.169914	0.440154	0.029*	0.1
C10B_10	0.8590 (5)	0.194 (4)	0.4345 (6)	0.036 (3)*	0.1
H10B_10	0.861503	0.053462	0.424680	0.043*	0.1
C3C_10	0.9885 (7)	0.427 (5)	0.4005 (7)	0.038 (3)*	0.05
H3C_10	0.977190	0.288356	0.392768	0.045*	0.05
C2C_10	1.0191 (7)	0.492 (6)	0.3974 (7)	0.039 (3)*	0.05
H2C_10	1.030260	0.398825	0.387252	0.046*	0.05
C1C_10	1.0306 (5)	0.699 (5)	0.4103 (5)	0.039 (3)*	0.05
H1C_10	1.050442	0.765015	0.410120	0.047*	0.05
S1C_10	1.0053 (6)	0.825 (4)	0.4266 (5)	0.036 (3)*	0.05
C4C_10	0.9776 (4)	0.600 (4)	0.4167 (4)	0.037 (3)*	0.05
C5C_10	0.9488 (5)	0.617 (4)	0.4256 (6)	0.012 (8)*	0.05
S2C_10	0.9226 (3)	0.385 (2)	0.4215 (3)	0.031 (3)*	0.05
C6C_10	0.9418 (7)	0.783 (4)	0.4439 (8)	0.011 (7)*	0.05
H6C_10	0.953848	0.922679	0.449604	0.013*	0.05
C7C_10	0.9150 (8)	0.726 (5)	0.4533 (10)	0.025 (10)*	0.05
H7C_10	0.906781	0.824878	0.465226	0.030*	0.05
C8C_10	0.9021 (6)	0.510 (4)	0.4432 (7)	0.027 (11)*	0.05
C9C_10	0.8731 (4)	0.409 (3)	0.4465 (4)	0.008 (11)*	0.05
S3C_10	0.8523 (4)	0.546 (3)	0.4660 (4)	0.027 (5)*	0.05
C12C_10	0.8242 (10)	0.330 (7)	0.4608 (13)	0.026 (15)*	0.05
H12C_10	0.806860	0.328820	0.468884	0.032*	0.05
C11C_10	0.8303 (6)	0.159 (5)	0.4431 (7)	0.024 (11)*	0.05
H11C_10	0.816691	0.027649	0.436968	0.029*	0.05
C10C_10	0.8590 (5)	0.194 (4)	0.4345 (6)	0.036 (3)*	0.05
H10C_10	0.867044	0.089933	0.422848	0.043*	0.05
C3_11	1.07663 (12)	0.8926 (9)	0.49560 (15)	0.044 (2)	0.5
H3_11	1.073981	0.757586	0.506244	0.052*	0.5
C2_11	1.10484 (12)	0.9464 (10)	0.48610 (16)	0.0477 (19)	0.5
H2_11	1.123627	0.853147	0.491084	0.057*	0.5
C1_11	1.1014 (2)	1.145 (2)	0.4693 (3)	0.050 (4)	0.5
H1_11	1.116230	1.192551	0.459486	0.060*	0.5
S1_11	1.06741 (6)	1.2960 (4)	0.46802 (5)	0.0464 (5)	0.5
C4_11	1.05397 (16)	1.0761 (15)	0.4862 (2)	0.040 (3)	0.5
C5_11	1.02293 (10)	1.0954 (10)	0.49109 (15)	0.0347 (15)	0.5
S2_11	1.00921 (4)	0.8717 (3)	0.50875 (4)	0.0380 (3)	0.5
C6_11	1.00043 (12)	1.2683 (9)	0.48230 (14)	0.0420 (16)	0.5
H6_11	1.003696	1.407184	0.472615	0.050*	0.5
C7_11	0.97168 (11)	1.2179 (10)	0.48919 (15)	0.0466 (17)	0.5
H7_11	0.953716	1.319622	0.484394	0.056*	0.5
C8_11	0.97237 (11)	1.0060 (11)	0.50360 (18)	0.0436 (19)	0.5
C9_11	0.94825 (15)	0.8981 (13)	0.5143 (3)	0.038 (3)	0.5
S3_11	0.91348 (5)	1.0462 (4)	0.51300 (5)	0.0482 (4)	0.5
C12_11	0.9006 (3)	0.822 (2)	0.5303 (5)	0.059 (4)	0.5
H12_11	0.880235	0.815395	0.533440	0.070*	0.5
C11_11	0.92338 (19)	0.6525 (11)	0.53884 (19)	0.053 (2)	0.5
H11_11	0.920911	0.520448	0.550038	0.064*	0.5
C10_11	0.95090 (13)	0.6884 (10)	0.52982 (15)	0.0462 (19)	0.5
H10_11	0.968654	0.584929	0.533757	0.055*	0.5

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
C3B_1	0.0250 (15)	0.0326 (17)	0.045 (2)	−0.0004 (13)	0.0068 (15)	−0.0026 (15)
C2B_1	0.040 (2)	0.057 (3)	0.048 (2)	−0.0063 (19)	0.0045 (19)	0.010 (2)
C1B_1	0.0529 (13)	0.0547 (13)	0.0554 (13)	0.0061 (11)	0.0173 (12)	0.0165 (11)
S1B_1	0.0455 (6)	0.0409 (5)	0.0610 (7)	−0.0045 (5)	−0.0029 (5)	0.0144 (5)
C4B_1	0.0549 (13)	0.0533 (13)	0.0583 (13)	0.0346 (11)	0.0305 (11)	0.0387 (11)
C5B_1	0.0305 (16)	0.0228 (15)	0.0434 (19)	−0.0011 (13)	−0.0071 (15)	−0.0028 (14)
S2B_1	0.0307 (4)	0.0232 (4)	0.0420 (5)	0.0033 (3)	−0.0014 (4)	−0.0015 (3)
C6B_1	0.0350 (18)	0.0261 (16)	0.050 (2)	0.0021 (14)	−0.0090 (16)	−0.0019 (15)
C7B_1	0.0330 (18)	0.0294 (17)	0.051 (2)	0.0089 (14)	−0.0099 (16)	−0.0083 (16)
C8B_1	0.0288 (16)	0.0286 (16)	0.0424 (19)	0.0033 (13)	−0.0070 (14)	−0.0078 (14)
C9B_1	0.0263 (16)	0.038 (2)	0.0427 (18)	0.0027 (17)	−0.0049 (15)	−0.0060 (17)
S3B_1	0.0362 (7)	0.0434 (10)	0.0475 (10)	0.0074 (7)	0.0061 (8)	−0.0120 (8)
C12B_1	0.032 (3)	0.032 (3)	0.047 (3)	−0.005 (2)	0.007 (2)	−0.005 (3)
C11B_1	0.030 (3)	0.037 (3)	0.053 (4)	0.005 (2)	0.004 (3)	−0.009 (3)
C10B_1	0.016 (3)	0.053 (6)	0.113 (10)	0.003 (3)	−0.007 (3)	−0.050 (5)
C1A_1	0.0529 (13)	0.0547 (13)	0.0554 (13)	0.0061 (11)	0.0173 (12)	0.0165 (11)
C4A_1	0.0549 (13)	0.0533 (13)	0.0583 (13)	0.0346 (11)	0.0305 (11)	0.0387 (11)
C9C_1	0.0263 (16)	0.038 (2)	0.0427 (18)	0.0027 (17)	−0.0049 (15)	−0.0060 (17)
C3A_2	0.0200 (13)	0.0352 (16)	0.0356 (17)	0.0008 (12)	0.0081 (12)	0.0008 (13)
C2A_2	0.0304 (16)	0.044 (2)	0.0416 (19)	−0.0001 (14)	0.0077 (15)	−0.0006 (15)
C1A_2	0.0371 (17)	0.057 (2)	0.0411 (18)	0.0097 (16)	0.0094 (15)	0.0032 (16)
S1A_2	0.0400 (5)	0.0416 (5)	0.0434 (5)	0.0016 (4)	0.0080 (4)	−0.0044 (4)
C4A_2	0.0333 (12)	0.0405 (14)	0.0374 (13)	0.0156 (11)	0.0105 (11)	0.0078 (11)
C5A_2	0.0244 (14)	0.0367 (17)	0.0377 (17)	0.0014 (13)	0.0016 (13)	−0.0055 (14)
S2A_2	0.0308 (4)	0.0323 (4)	0.0402 (4)	−0.0040 (3)	0.0088 (3)	−0.0069 (3)
C6A_2	0.0275 (15)	0.0403 (18)	0.0435 (19)	−0.0012 (14)	0.0013 (14)	−0.0125 (15)
C7A_2	0.0268 (15)	0.0343 (17)	0.0417 (18)	−0.0020 (13)	0.0014 (13)	−0.0098 (14)
C8A_2	0.0202 (13)	0.0317 (16)	0.0387 (17)	0.0007 (12)	0.0033 (12)	−0.0026 (13)
C9A_2	0.0227 (13)	0.0321 (15)	0.0396 (16)	−0.0027 (11)	0.0060 (12)	−0.0036 (12)
S3A_2	0.0375 (4)	0.0317 (4)	0.0484 (5)	−0.0080 (3)	0.0091 (4)	−0.0044 (4)
C12A_2	0.0355 (16)	0.0425 (18)	0.0447 (19)	−0.0024 (14)	0.0100 (15)	0.0010 (15)
C11A_2	0.0346 (17)	0.0368 (17)	0.0382 (18)	−0.0024 (14)	0.0109 (15)	−0.0004 (14)
C10A_2	0.0270 (15)	0.0347 (16)	0.0325 (16)	−0.0034 (12)	0.0077 (13)	−0.0050 (13)
C1B_2	0.0371 (17)	0.057 (2)	0.0411 (18)	0.0097 (16)	0.0094 (15)	0.0032 (16)
C4B_2	0.0333 (12)	0.0405 (14)	0.0374 (13)	0.0156 (11)	0.0105 (11)	0.0078 (11)
C9B_2	0.0227 (13)	0.0321 (15)	0.0396 (16)	−0.0027 (11)	0.0060 (12)	−0.0036 (12)
C12B_2	0.0355 (16)	0.0425 (18)	0.0447 (19)	−0.0024 (14)	0.0100 (15)	0.0010 (15)
C3B_3	0.0279 (17)	0.0371 (19)	0.0268 (17)	−0.0046 (14)	0.0053 (15)	−0.0044 (14)
C2B_3	0.0322 (17)	0.039 (2)	0.043 (2)	−0.0025 (15)	0.0013 (16)	−0.0027 (16)
C1B_3	0.0264 (19)	0.048 (3)	0.042 (3)	−0.0034 (17)	0.0053 (16)	−0.0079 (17)
S1B_3	0.0305 (4)	0.0417 (5)	0.0455 (6)	0.0023 (4)	0.0087 (4)	−0.0049 (4)
C4B_3	0.0171 (16)	0.035 (2)	0.0336 (18)	0.0012 (12)	0.0003 (12)	−0.0067 (13)
C5B_3	0.0196 (13)	0.0312 (16)	0.0325 (16)	−0.0003 (12)	−0.0008 (12)	−0.0062 (13)
S2B_3	0.0237 (4)	0.0263 (4)	0.0400 (4)	0.0031 (3)	0.0048 (3)	−0.0025 (3)
C6B_3	0.0245 (15)	0.0344 (17)	0.0392 (18)	0.0043 (13)	−0.0006 (13)	−0.0088 (14)
C7B_3	0.0262 (15)	0.0277 (16)	0.0385 (18)	0.0014 (13)	−0.0002 (13)	−0.0052 (14)
C8B_3	0.0196 (13)	0.0266 (15)	0.0373 (17)	−0.0027 (12)	0.0010 (13)	−0.0052 (13)
C9B_3	0.020 (2)	0.0316 (19)	0.037 (2)	−0.0024 (13)	0.0014 (13)	−0.0060 (16)
S3B_3	0.0328 (10)	0.0325 (9)	0.0407 (12)	−0.0027 (6)	0.0059 (8)	0.0019 (7)
C12B_3	0.029 (4)	0.040 (4)	0.044 (4)	−0.005 (4)	0.011 (3)	−0.011 (3)
C11B_3	0.025 (3)	0.045 (3)	0.038 (4)	−0.005 (2)	0.008 (3)	−0.011 (3)
C10B_3	0.029 (5)	0.041 (5)	0.048 (5)	−0.004 (3)	0.011 (3)	−0.016 (3)
C9C_3	0.020 (2)	0.0316 (19)	0.037 (2)	−0.0024 (13)	0.0014 (13)	−0.0060 (16)
C3_4	0.0161 (11)	0.0312 (13)	0.0235 (12)	0.0007 (10)	0.0058 (10)	0.0059 (10)
C2_4	0.0297 (14)	0.0404 (17)	0.0380 (16)	−0.0030 (13)	0.0081 (13)	0.0036 (13)
C1_4	0.0350 (16)	0.0486 (19)	0.0339 (16)	0.0031 (14)	0.0100 (13)	−0.0004 (14)
S1_4	0.0367 (4)	0.0426 (4)	0.0378 (4)	−0.0024 (3)	0.0103 (3)	−0.0057 (3)
C4_4	0.0240 (13)	0.0312 (14)	0.0295 (14)	0.0009 (11)	0.0047 (11)	−0.0020 (11)
C5_4	0.0207 (12)	0.0309 (14)	0.0287 (13)	0.0030 (11)	0.0035 (11)	−0.0016 (11)
S2_4	0.0243 (3)	0.0262 (3)	0.0310 (3)	−0.0040 (3)	0.0067 (3)	−0.0041 (3)
C6_4	0.0235 (12)	0.0294 (14)	0.0325 (14)	−0.0012 (11)	0.0022 (11)	−0.0058 (11)
C7_4	0.0247 (13)	0.0257 (13)	0.0345 (15)	−0.0006 (11)	0.0046 (11)	−0.0050 (11)
C8_4	0.0178 (11)	0.0270 (13)	0.0304 (14)	0.0002 (10)	0.0027 (10)	−0.0012 (11)
C9_4	0.0210 (12)	0.0248 (13)	0.0297 (13)	−0.0009 (10)	0.0036 (10)	−0.0005 (10)
S3_4	0.0331 (4)	0.0315 (4)	0.0362 (4)	−0.0083 (3)	0.0092 (3)	−0.0040 (3)
C12_4	0.0293 (14)	0.0382 (16)	0.0325 (15)	−0.0046 (12)	0.0095 (12)	−0.0010 (12)
C11_4	0.0298 (14)	0.0321 (15)	0.0332 (15)	−0.0035 (12)	0.0073 (12)	−0.0081 (12)
C10_4	0.0199 (12)	0.0328 (14)	0.0259 (13)	−0.0010 (11)	0.0036 (10)	−0.0072 (11)
C3_5	0.0234 (12)	0.0299 (14)	0.0229 (12)	−0.0035 (11)	−0.0020 (10)	0.0021 (10)
C2_5	0.0340 (16)	0.0368 (17)	0.0386 (17)	−0.0002 (13)	0.0039 (13)	0.0019 (13)
C1_5	0.0293 (15)	0.0445 (18)	0.0416 (17)	−0.0001 (13)	0.0099 (13)	−0.0042 (14)
S1_5	0.0308 (4)	0.0382 (4)	0.0442 (4)	0.0037 (3)	0.0090 (3)	−0.0025 (3)
C4_5	0.0194 (12)	0.0315 (14)	0.0351 (15)	0.0005 (11)	0.0040 (11)	−0.0057 (12)
C5_5	0.0211 (12)	0.0285 (14)	0.0328 (14)	0.0001 (11)	0.0005 (11)	−0.0050 (11)
S2_5	0.0237 (3)	0.0255 (3)	0.0361 (4)	0.0027 (3)	0.0051 (3)	−0.0007 (3)
C6_5	0.0265 (13)	0.0298 (14)	0.0361 (15)	0.0026 (11)	0.0038 (12)	−0.0044 (12)
C7_5	0.0272 (13)	0.0306 (14)	0.0334 (15)	−0.0011 (12)	0.0022 (12)	−0.0040 (12)
C8_5	0.0219 (12)	0.0285 (14)	0.0306 (14)	−0.0021 (11)	0.0005 (11)	−0.0018 (11)
C9A_5	0.0232 (13)	0.0310 (14)	0.0344 (15)	−0.0046 (11)	0.0019 (11)	−0.0060 (12)
S3A_5	0.0342 (6)	0.0349 (8)	0.0407 (6)	−0.0041 (5)	0.0062 (6)	0.0014 (5)
C12A_5	0.037 (3)	0.048 (4)	0.038 (3)	−0.016 (3)	0.014 (2)	−0.016 (3)
C11A_5	0.026 (2)	0.034 (3)	0.052 (4)	−0.005 (2)	0.005 (3)	−0.011 (3)
C10A_5	0.034 (3)	0.027 (4)	0.045 (5)	0.003 (3)	−0.001 (3)	−0.002 (3)
C9B_5	0.0232 (13)	0.0310 (14)	0.0344 (15)	−0.0046 (11)	0.0019 (11)	−0.0060 (12)
C3_6	0.0217 (12)	0.0302 (14)	0.0293 (14)	0.0001 (11)	0.0046 (11)	0.0052 (11)
C2_6	0.0340 (16)	0.0395 (17)	0.0371 (16)	−0.0008 (13)	0.0082 (13)	0.0032 (13)
C1_6	0.0420 (18)	0.0461 (19)	0.0387 (17)	0.0058 (15)	0.0117 (15)	−0.0006 (15)
S1_6	0.0410 (4)	0.0371 (4)	0.0401 (4)	0.0002 (3)	0.0081 (4)	−0.0060 (3)
C4_6	0.0262 (13)	0.0276 (13)	0.0321 (14)	0.0038 (11)	0.0027 (11)	−0.0029 (11)
C5_6	0.0242 (13)	0.0251 (13)	0.0316 (14)	0.0020 (10)	−0.0001 (11)	−0.0014 (11)
S2_6	0.0267 (3)	0.0231 (3)	0.0319 (3)	−0.0038 (3)	0.0040 (3)	−0.0022 (3)
C6_6	0.0283 (14)	0.0243 (13)	0.0349 (15)	−0.0012 (11)	−0.0009 (12)	−0.0045 (11)
C7_6	0.0246 (13)	0.0257 (13)	0.0393 (16)	−0.0040 (11)	0.0002 (12)	0.0012 (12)
C8_6	0.0223 (12)	0.0262 (13)	0.0306 (14)	−0.0024 (10)	−0.0012 (11)	0.0021 (11)
C9_6	0.0204 (12)	0.0292 (14)	0.0339 (15)	−0.0043 (11)	0.0030 (11)	0.0030 (11)
S3_6	0.0361 (4)	0.0388 (4)	0.0422 (4)	−0.0102 (3)	0.0072 (3)	0.0017 (3)
C12_6	0.0308 (15)	0.0456 (19)	0.0385 (17)	−0.0055 (14)	0.0076 (13)	0.0018 (14)
C11_6	0.0345 (15)	0.0380 (17)	0.0347 (16)	−0.0042 (13)	0.0079 (13)	−0.0029 (13)
C10_6	0.0192 (11)	0.0341 (14)	0.0241 (12)	0.0017 (11)	0.0019 (10)	−0.0019 (11)
C5B_7	0.0215 (15)	0.0281 (18)	0.0372 (18)	−0.0005 (14)	0.0009 (13)	−0.0047 (14)
S2B_7	0.0273 (4)	0.0254 (4)	0.0378 (4)	0.0017 (3)	0.0050 (3)	0.0006 (3)
C6B_7	0.0285 (16)	0.0259 (15)	0.0430 (19)	0.0022 (13)	0.0027 (14)	−0.0009 (14)
C7B_7	0.0284 (16)	0.0314 (17)	0.0391 (18)	−0.0037 (13)	0.0017 (14)	0.0029 (15)
C8B_7	0.0248 (15)	0.0303 (16)	0.0362 (17)	−0.0073 (13)	−0.0017 (13)	0.0004 (13)
C9B_7	0.0275 (18)	0.036 (2)	0.040 (2)	−0.0033 (19)	0.0003 (14)	−0.0038 (18)
S3B_7	0.0372 (13)	0.0392 (11)	0.0355 (14)	−0.0075 (8)	0.0064 (10)	0.0046 (9)
C12B_7	0.036 (2)	0.038 (2)	0.037 (2)	−0.0044 (17)	0.0084 (17)	0.0010 (17)
C11B_7	0.028 (3)	0.024 (3)	0.035 (4)	−0.010 (2)	0.004 (2)	0.003 (3)
C10B_7	0.016 (2)	0.022 (3)	0.013 (3)	0.0048 (16)	0.006 (2)	−0.010 (2)
C3B_7	0.0239 (19)	0.034 (2)	0.0219 (19)	−0.0018 (15)	0.0005 (15)	0.0081 (16)
C2B_7	0.032 (2)	0.030 (2)	0.034 (2)	0.0012 (16)	0.0109 (18)	0.0006 (18)
C1B_7	0.033 (2)	0.037 (3)	0.034 (3)	0.0043 (19)	0.007 (2)	0.003 (2)
S1B_7	0.0296 (6)	0.0306 (4)	0.0403 (6)	0.0070 (4)	0.0082 (4)	0.0006 (4)
C4B_7	0.0185 (15)	0.0323 (18)	0.0354 (19)	0.0007 (13)	−0.0012 (12)	−0.0060 (14)
C4C_7	0.0185 (15)	0.0323 (18)	0.0354 (19)	0.0007 (13)	−0.0012 (12)	−0.0060 (14)
C9C_7	0.0275 (18)	0.036 (2)	0.040 (2)	−0.0033 (19)	0.0003 (14)	−0.0038 (18)
C3_8	0.0192 (12)	0.0372 (15)	0.0254 (13)	0.0003 (11)	0.0016 (10)	0.0016 (11)
C2_8	0.0271 (14)	0.0453 (18)	0.0366 (16)	−0.0051 (13)	0.0026 (13)	0.0007 (14)
C1_8	0.0318 (16)	0.054 (2)	0.0358 (16)	0.0021 (15)	0.0070 (13)	−0.0017 (15)
S1_8	0.0335 (4)	0.0449 (5)	0.0399 (4)	0.0030 (3)	0.0081 (3)	−0.0084 (4)
C4_8	0.0259 (13)	0.0375 (15)	0.0246 (13)	0.0042 (12)	0.0028 (11)	−0.0027 (11)
C5_8	0.0261 (13)	0.0292 (14)	0.0244 (13)	0.0035 (11)	0.0004 (11)	−0.0035 (11)
S2_8	0.0277 (3)	0.0253 (3)	0.0282 (3)	0.0000 (3)	0.0047 (3)	−0.0034 (3)
C6_8	0.0306 (14)	0.0298 (14)	0.0285 (14)	0.0043 (12)	0.0008 (12)	−0.0049 (11)
C7_8	0.0312 (14)	0.0231 (13)	0.0320 (15)	0.0002 (11)	0.0028 (12)	−0.0017 (11)
C8_8	0.0274 (13)	0.0249 (13)	0.0243 (13)	0.0020 (11)	0.0022 (11)	0.0019 (10)
C9A_8	0.0281 (13)	0.0314 (14)	0.0259 (13)	0.0042 (11)	0.0025 (11)	0.0072 (11)
S3A_8	0.0300 (8)	0.0365 (9)	0.0358 (9)	−0.0055 (6)	0.0021 (5)	0.0059 (7)
C12A_8	0.024 (2)	0.048 (4)	0.035 (3)	0.005 (2)	0.009 (2)	0.006 (3)
C11A_8	0.033 (3)	0.047 (4)	0.044 (4)	0.011 (3)	0.006 (3)	−0.001 (3)
C10A_8	0.029 (3)	0.027 (4)	0.063 (5)	0.000 (3)	0.002 (2)	0.005 (3)
C9B_8	0.0281 (13)	0.0314 (14)	0.0259 (13)	0.0042 (11)	0.0025 (11)	0.0072 (11)
C4A_9	0.0260 (13)	0.0421 (17)	0.0298 (14)	−0.0020 (12)	0.0040 (12)	−0.0056 (13)
C3A_9	0.016 (3)	0.028 (4)	0.036 (4)	−0.005 (2)	0.0022 (17)	0.001 (2)
C2A_9	0.053 (5)	0.060 (5)	0.041 (4)	−0.027 (4)	0.019 (4)	−0.009 (3)
C1A_9	0.0134 (18)	0.079 (5)	0.046 (3)	−0.011 (2)	0.0096 (19)	−0.029 (3)
S1A_9	0.0288 (5)	0.0434 (7)	0.0393 (6)	0.0039 (5)	0.0061 (5)	−0.0044 (5)
C4B_9	0.0260 (13)	0.0421 (17)	0.0298 (14)	−0.0020 (12)	0.0040 (12)	−0.0056 (13)
C5_9	0.0272 (13)	0.0321 (14)	0.0297 (14)	0.0016 (11)	0.0057 (11)	−0.0028 (11)
S2_9	0.0268 (3)	0.0265 (3)	0.0313 (3)	0.0008 (3)	0.0063 (3)	0.0027 (3)
C6_9	0.0331 (15)	0.0311 (15)	0.0304 (14)	0.0071 (12)	0.0054 (12)	0.0018 (12)
C7_9	0.0334 (15)	0.0259 (13)	0.0313 (14)	0.0014 (12)	0.0053 (12)	0.0006 (11)
C8_9	0.0253 (13)	0.0266 (13)	0.0231 (12)	0.0004 (10)	0.0019 (10)	−0.0003 (10)
C9_9	0.0275 (13)	0.0269 (13)	0.0243 (13)	−0.0038 (11)	0.0039 (11)	−0.0005 (10)
S3_9	0.0323 (4)	0.0396 (4)	0.0451 (4)	0.0010 (3)	0.0107 (3)	0.0113 (4)
C12_9	0.0278 (15)	0.049 (2)	0.0425 (18)	0.0004 (14)	0.0082 (13)	0.0035 (15)
C11_9	0.0270 (14)	0.0447 (18)	0.0334 (15)	0.0057 (13)	0.0050 (12)	0.0025 (13)
C10_9	0.0223 (12)	0.0354 (15)	0.0268 (13)	0.0035 (11)	0.0043 (11)	−0.0007 (11)
C3A_10	0.038 (2)	0.034 (2)	0.0236 (15)	0.0056 (16)	0.0007 (14)	0.0028 (14)
C2A_10	0.049 (2)	0.048 (2)	0.044 (2)	−0.0003 (18)	−0.0039 (18)	0.0079 (18)
C1A_10	0.0414 (19)	0.058 (2)	0.051 (2)	0.0082 (17)	0.0061 (17)	0.0104 (18)
S1A_10	0.0458 (5)	0.0535 (6)	0.0505 (6)	0.0132 (5)	0.0047 (5)	−0.0060 (5)
C4A_10	0.0388 (18)	0.0423 (19)	0.0326 (17)	0.0098 (15)	−0.0023 (14)	0.0000 (14)
C5A_10	0.0366 (17)	0.0393 (18)	0.0327 (16)	0.0099 (15)	−0.0021 (14)	−0.0033 (14)
S2A_10	0.0402 (4)	0.0329 (4)	0.0417 (5)	0.0012 (3)	0.0046 (4)	−0.0086 (3)
C6A_10	0.0431 (19)	0.0355 (18)	0.0368 (18)	0.0124 (15)	−0.0019 (15)	−0.0061 (14)
C7A_10	0.0430 (19)	0.0288 (16)	0.0371 (17)	0.0073 (14)	−0.0036 (15)	−0.0035 (13)
C8A_10	0.0409 (18)	0.0265 (15)	0.0318 (16)	0.0038 (13)	−0.0045 (14)	0.0010 (12)
C9A_10	0.0408 (17)	0.0294 (16)	0.0279 (15)	0.0028 (14)	0.0008 (16)	0.0014 (12)
S3A_10	0.0492 (7)	0.0393 (6)	0.0420 (6)	−0.0076 (5)	0.0031 (6)	−0.0018 (4)
C12A_10	0.047 (3)	0.053 (3)	0.042 (4)	0.005 (2)	0.012 (2)	0.001 (3)
C11A_10	0.057 (3)	0.040 (3)	0.053 (4)	−0.003 (4)	0.022 (2)	−0.005 (2)
C10A_10	0.046 (3)	0.031 (3)	0.047 (3)	0.009 (2)	0.012 (2)	−0.003 (2)
C9B_10	0.0408 (17)	0.0294 (16)	0.0279 (15)	0.0028 (14)	0.0008 (16)	0.0014 (12)
C3_11	0.029 (3)	0.056 (5)	0.037 (4)	−0.017 (3)	−0.004 (3)	0.027 (3)
C2_11	0.015 (3)	0.058 (5)	0.064 (5)	0.000 (3)	0.003 (3)	−0.007 (4)
C1_11	0.030 (5)	0.073 (9)	0.042 (7)	−0.003 (5)	0.003 (5)	−0.007 (6)
S1_11	0.0485 (14)	0.0398 (11)	0.0441 (13)	−0.0061 (10)	0.0025 (10)	0.0137 (8)
C4_11	0.044 (6)	0.058 (7)	0.017 (5)	0.004 (5)	0.009 (4)	0.015 (5)
C5_11	0.035 (4)	0.042 (4)	0.020 (3)	0.004 (3)	−0.002 (3)	0.004 (3)
S2_11	0.0324 (8)	0.0423 (9)	0.0358 (8)	0.0039 (7)	0.0043 (6)	0.0109 (7)
C6_11	0.050 (4)	0.042 (4)	0.035 (3)	0.017 (3)	0.014 (3)	0.010 (3)
C7_11	0.040 (4)	0.055 (4)	0.041 (4)	0.016 (4)	0.005 (3)	0.015 (3)
C8_11	0.031 (3)	0.064 (6)	0.030 (4)	0.011 (4)	0.000 (3)	0.011 (4)
C9_11	0.031 (5)	0.019 (3)	0.055 (8)	−0.004 (3)	−0.001 (5)	−0.017 (4)
S3_11	0.0431 (12)	0.0408 (10)	0.0515 (12)	0.0037 (9)	−0.0012 (10)	0.0002 (9)
C12_11	0.085 (10)	0.039 (5)	0.067 (10)	−0.019 (6)	0.045 (8)	−0.012 (5)
C11_11	0.065 (7)	0.047 (6)	0.041 (5)	−0.002 (5)	0.004 (4)	0.001 (4)
C10_11	0.024 (3)	0.069 (5)	0.041 (4)	−0.006 (3)	0.001 (3)	0.016 (4)

Geometric parameters (Å, º) top

C3B_1—C4B_1	1.411 (5)	C6_6—H6_6	0.9500
C3B_1—C2B_1	1.452 (6)	C7_6—C8_6	1.374 (4)
C3B_1—H3B_1	0.9500	C7_6—H7_6	0.9500
C2B_1—C1B_1	1.370 (6)	C8_6—C9_6	1.450 (4)
C2B_1—H2B_1	0.9500	C9_6—C10_6	1.428 (4)
C1B_1—S1B_1	1.679 (4)	C9_6—S3_6	1.723 (3)
C1B_1—H1B_1	0.9500	S3_6—C12_6	1.706 (4)
S1B_1—C4B_1	1.715 (3)	C12_6—C11_6	1.361 (5)
C4B_1—C5B_1	1.451 (5)	C12_6—H12_6	0.9500
C5B_1—C6B_1	1.374 (5)	C11_6—C10_6	1.449 (4)
C5B_1—S2B_1	1.737 (4)	C11_6—H11_6	0.9500
S2B_1—C8B_1	1.731 (4)	C10_6—H10_6	0.9500
C6B_1—C7B_1	1.413 (6)	C5B_7—C6B_7	1.382 (5)
C6B_1—H6B_1	0.9500	C5B_7—C4B_7	1.438 (5)
C7B_1—C8B_1	1.373 (5)	C5B_7—S2B_7	1.734 (4)
C7B_1—H7B_1	0.9500	S2B_7—C8B_7	1.736 (4)
C8B_1—C9B_1	1.447 (5)	C6B_7—C7B_7	1.415 (5)
C9B_1—C10B_1	1.557 (13)	C6B_7—H6B_7	0.9500
C9B_1—S3B_1	1.707 (5)	C7B_7—C8B_7	1.362 (5)
S3B_1—C12B_1	1.727 (9)	C7B_7—H7B_7	0.9500
C12B_1—C11B_1	1.362 (9)	C8B_7—C9B_7	1.444 (5)
C12B_1—H12B_1	0.9500	C9B_7—C10B_7	1.488 (8)
C11B_1—C10B_1	1.294 (13)	C9B_7—S3B_7	1.673 (5)
C11B_1—H11B_1	0.9500	S3B_7—C12B_7	1.698 (8)
C10B_1—H10B_1	0.9500	C12B_7—C11B_7	1.375 (9)
C3A_1—C4A_1	1.420 (14)	C12B_7—H12B_7	0.9500
C3A_1—C2A_1	1.471 (17)	C11B_7—C10B_7	1.504 (11)
C3A_1—H3A_1	0.9500	C11B_7—H11B_7	0.9500
C2A_1—C1A_1	1.366 (17)	C10B_7—H10B_7	0.9500
C2A_1—H2A_1	0.9500	C3B_7—C4B_7	1.394 (8)
C1A_1—S1A_1	1.648 (11)	C3B_7—C2B_7	1.447 (7)
C1A_1—H1A_1	0.9500	C3B_7—H3B_7	0.9500
S1A_1—C4A_1	1.693 (10)	C2B_7—C1B_7	1.358 (6)
C4A_1—C5A_1	1.444 (11)	C2B_7—H2B_7	0.9500
S2A_1—C8A_1	1.724 (14)	C1B_7—S1B_7	1.711 (6)
S2A_1—C5A_1	1.729 (14)	C1B_7—H1B_7	0.9500
C5A_1—C6A_1	1.383 (16)	S1B_7—C4B_7	1.720 (4)
C6A_1—C7A_1	1.406 (16)	C3C_7—C2C_7	1.44 (2)
C6A_1—H6A_1	0.9500	C3C_7—C4C_7	1.42 (2)
C7A_1—C8A_1	1.380 (15)	C3C_7—H3C_7	0.9500
C7A_1—H7A_1	0.9500	C2C_7—C1C_7	1.360 (18)
C8A_1—C9A_1	1.458 (13)	C2C_7—S1C_7	2.35 (6)
C9A_1—C10A_1	1.595 (19)	C2C_7—H2C_7	0.9500
C9A_1—S3A_1	1.654 (14)	C1C_7—S1C_7	1.696 (19)
S3A_1—C12A_1	1.733 (18)	C1C_7—H1C_7	0.9500
C12A_1—C11A_1	1.354 (18)	S1C_7—C4C_7	1.633 (16)
C12A_1—H12A_1	0.9500	C3A_7—C4A_7	1.415 (17)
C11A_1—C10A_1	1.29 (2)	C3A_7—C2A_7	1.439 (17)
C11A_1—H11A_1	0.9500	C3A_7—H3A_7	0.9500
C10A_1—H10A_1	0.9500	C2A_7—C1A_7	1.371 (6)
C9C_1—C10C_1	1.593 (19)	C2A_7—H2A_7	0.9500
C9C_1—S3C_1	1.594 (8)	C1A_7—S1A_7	1.697 (16)
S3C_1—C12C_1	1.749 (16)	C1A_7—H1A_7	0.9500
C12C_1—C11C_1	1.357 (15)	S1A_7—C4A_7	1.709 (15)
C12C_1—H12C_1	0.9500	C4A_7—C5A_7	1.443 (13)
C11C_1—C10C_1	1.30 (2)	C5A_7—C6A_7	1.392 (16)
C11C_1—H11C_1	0.9500	C5A_7—S2A_7	1.740 (14)
C10C_1—H10C_1	0.9500	S2A_7—C8A_7	1.735 (15)
C3A_2—C4A_2	1.447 (5)	C6A_7—C7A_7	1.413 (16)
C3A_2—C2A_2	1.463 (4)	C6A_7—H6A_7	0.9500
C3A_2—H3A_2	0.9500	C7A_7—C8A_7	1.373 (16)
C2A_2—C1A_2	1.364 (5)	C7A_7—H7A_7	0.9500
C2A_2—H2A_2	0.9500	C8A_7—C9A_7	1.441 (13)
C1A_2—S1A_2	1.690 (4)	C9A_7—C10A_7	1.522 (17)
C1A_2—H1A_2	0.9500	C9A_7—S3A_7	1.644 (14)
S1A_2—C4A_2	1.714 (3)	S3A_7—C12A_7	1.666 (16)
C4A_2—C5A_2	1.449 (5)	C12A_7—C11A_7	1.376 (18)
C5A_2—C6A_2	1.376 (5)	C12A_7—H12A_7	0.9500
C5A_2—S2A_2	1.728 (3)	C11A_7—C10A_7	1.485 (19)
S2A_2—C8A_2	1.737 (3)	C11A_7—H11A_7	0.9500
C6A_2—C7A_2	1.412 (5)	C10A_7—H10A_7	0.9500
C6A_2—H6A_2	0.9500	C9C_7—C10C_7	1.523 (15)
C7A_2—C8A_2	1.372 (4)	C9C_7—S3C_7	1.628 (7)
C7A_2—H7A_2	0.9500	S3C_7—C12C_7	1.635 (11)
C8A_2—C9A_2	1.446 (4)	C12C_7—C11C_7	1.379 (14)
C9A_2—C10A_2	1.389 (4)	C12C_7—H12C_7	0.9500
C9A_2—S3A_2	1.731 (3)	C11C_7—C10C_7	1.486 (16)
S3A_2—C12A_2	1.707 (4)	C11C_7—H11C_7	0.9500
C12A_2—C11A_2	1.344 (5)	C10C_7—H10C_7	0.9500
C12A_2—H12A_2	0.9500	C9D_7—C10D_7	1.35 (5)
C11A_2—C10A_2	1.444 (5)	C9D_7—S3D_7	1.79 (3)
C11A_2—H11A_2	0.9500	S3D_7—C12D_7	1.61 (6)
C10A_2—H10A_2	0.9500	C12D_7—C11D_7	1.38 (6)
C3B_2—C2B_2	1.475 (17)	C12D_7—H12D_7	0.9500
C3B_2—C4B_2	1.473 (15)	C11D_7—C10D_7	1.57 (6)
C3B_2—H3B_2	0.9500	C11D_7—H11D_7	0.9500
C2B_2—C1B_2	1.362 (17)	C10D_7—H10D_7	0.9500
C2B_2—H2B_2	0.9500	C3_8—C4_8	1.420 (4)
C1B_2—S1B_2	1.712 (14)	C3_8—C2_8	1.437 (4)
C1B_2—H1B_2	0.9500	C3_8—H3_8	0.9500
S1B_2—C4B_2	1.652 (13)	C2_8—C1_8	1.363 (5)
C4B_2—C5B_2	1.462 (12)	C2_8—H2_8	0.9500
C5B_2—C6B_2	1.382 (17)	C1_8—S1_8	1.699 (4)
C5B_2—S2B_2	1.734 (15)	C1_8—H1_8	0.9500
S2B_2—C8B_2	1.736 (16)	S1_8—C4_8	1.724 (3)
C6B_2—C7B_2	1.413 (16)	C4_8—C5_8	1.447 (4)
C6B_2—H6B_2	0.9500	C5_8—C6_8	1.368 (4)
C7B_2—C8B_2	1.367 (16)	C5_8—S2_8	1.739 (3)
C7B_2—H7B_2	0.9500	S2_8—C8_8	1.728 (3)
C8B_2—C9B_2	1.446 (6)	C6_8—C7_8	1.414 (4)
C9B_2—C10B_2	1.403 (15)	C6_8—H6_8	0.9500
C9B_2—S3B_2	1.733 (13)	C7_8—C8_8	1.379 (4)
S3B_2—C12B_2	1.727 (14)	C7_8—H7_8	0.9500
C12B_2—C11B_2	1.327 (17)	C8_8—C9B_8	1.454 (4)
C12B_2—H12B_2	0.9500	C8_8—C9A_8	1.454 (4)
C11B_2—C10B_2	1.448 (18)	C9A_8—C10A_8	1.459 (12)
C11B_2—H11B_2	0.9500	C9A_8—S3A_8	1.679 (4)
C10B_2—H10B_2	0.9500	S3A_8—C12A_8	1.714 (8)
C3B_3—C4B_3	1.411 (6)	C12A_8—C11A_8	1.367 (9)
C3B_3—C2B_3	1.458 (5)	C12A_8—H12A_8	0.9500
C3B_3—H3B_3	0.9500	C11A_8—C10A_8	1.373 (14)
C2B_3—C1B_3	1.361 (6)	C11A_8—H11A_8	0.9500
C2B_3—H2B_3	0.9500	C10A_8—H10A_8	0.9500
C1B_3—S1B_3	1.697 (5)	C9B_8—C10B_8	1.487 (16)
C1B_3—H1B_3	0.9500	C9B_8—S3B_8	1.613 (7)
S1B_3—C4B_3	1.732 (4)	S3B_8—C12B_8	1.737 (14)
C4B_3—C5B_3	1.450 (6)	C12B_8—C11B_8	1.372 (14)
C5B_3—C6B_3	1.362 (5)	C12B_8—H12B_8	0.9500
C5B_3—S2B_3	1.736 (3)	C11B_8—C10B_8	1.354 (19)
S2B_3—C8B_3	1.735 (4)	C11B_8—H11B_8	0.9500
C6B_3—C7B_3	1.422 (5)	C10B_8—H10B_8	0.9500
C6B_3—H6B_3	0.9500	C4A_9—C5_9	1.447 (4)
C7B_3—C8B_3	1.371 (4)	C4A_9—C3A_9	1.467 (13)
C7B_3—H7B_3	0.9500	C4A_9—S1A_9	1.651 (3)
C8B_3—C9B_3	1.449 (5)	C3A_9—C2A_9	1.430 (14)
C9B_3—C10B_3	1.441 (14)	C3A_9—H3A_9	0.9500
C9B_3—S3B_3	1.688 (5)	C2A_9—C1A_9	1.383 (10)
S3B_3—C12B_3	1.692 (9)	C2A_9—H2A_9	0.9500
C12B_3—C11B_3	1.366 (11)	C1A_9—S1A_9	1.647 (8)
C12B_3—H12B_3	0.9500	C1A_9—H1A_9	0.9500
C11B_3—C10B_3	1.472 (17)	C4B_9—C5_9	1.447 (4)
C11B_3—H11B_3	0.9500	C4B_9—C3B_9	1.492 (18)
C10B_3—H10B_3	0.9500	C4B_9—S1B_9	1.627 (8)
C3A_3—C4A_3	1.405 (17)	C3B_9—C2B_9	1.42 (2)
C3A_3—C2A_3	1.474 (17)	C3B_9—H3B_9	0.9500
C3A_3—H3A_3	0.9500	C2B_9—C1B_9	1.360 (16)
C2A_3—C1A_3	1.353 (19)	C2B_9—H2B_9	0.9500
C2A_3—H2A_3	0.9500	C1B_9—S1B_9	1.676 (16)
C1A_3—S1A_3	1.678 (19)	C1B_9—H1B_9	0.9500
C1A_3—H1A_3	0.9500	C5_9—C6_9	1.376 (4)
S1A_3—C4A_3	1.750 (16)	C5_9—S2_9	1.734 (3)
C4A_3—C5A_3	1.447 (14)	S2_9—C8_9	1.735 (3)
C5A_3—C6A_3	1.377 (16)	C6_9—C7_9	1.409 (4)
C5A_3—S2A_3	1.732 (14)	C6_9—H6_9	0.9500
S2A_3—C8A_3	1.709 (14)	C7_9—C8_9	1.371 (4)
C6A_3—C7A_3	1.401 (16)	C7_9—H7_9	0.9500
C6A_3—H6A_3	0.9500	C8_9—C9_9	1.446 (4)
C7A_3—C8A_3	1.387 (16)	C9_9—C10_9	1.408 (4)
C7A_3—H7A_3	0.9500	C9_9—S3_9	1.720 (3)
C8A_3—C9A_3	1.443 (13)	S3_9—C12_9	1.701 (4)
C9A_3—C10A_3	1.47 (2)	C12_9—C11_9	1.359 (5)
C9A_3—S3A_3	1.641 (15)	C12_9—H12_9	0.9500
S3A_3—C12A_3	1.694 (18)	C11_9—C10_9	1.427 (4)
C12A_3—C11A_3	1.359 (19)	C11_9—H11_9	0.9500
C12A_3—H12A_3	0.9500	C10_9—H10_9	0.9500
C11A_3—C10A_3	1.47 (2)	C3A_10—C2A_10	1.416 (6)
C11A_3—H11A_3	0.9500	C3A_10—C4A_10	1.427 (6)
C10A_3—H10A_3	0.9500	C3A_10—H3A_10	0.9500
C9C_3—C10C_3	1.48 (2)	C2A_10—C1A_10	1.358 (6)
C9C_3—S3C_3	1.605 (12)	C2A_10—H2A_10	0.9500
S3C_3—C12C_3	1.715 (18)	C1A_10—S1A_10	1.709 (5)
C12C_3—C11C_3	1.357 (18)	C1A_10—H1A_10	0.9500
C12C_3—H12C_3	0.9500	S1A_10—C4A_10	1.731 (4)
C11C_3—C10C_3	1.47 (2)	C4A_10—C5A_10	1.446 (5)
C11C_3—H11C_3	0.9500	C5A_10—C6A_10	1.373 (5)
C10C_3—H10C_3	0.9500	C5A_10—S2A_10	1.730 (4)
C3_4—C4_4	1.452 (4)	S2A_10—C8A_10	1.735 (4)
C3_4—C2_4	1.465 (4)	C6A_10—C7A_10	1.414 (5)
C3_4—H3_4	0.9500	C6A_10—H6A_10	0.9500
C2_4—C1_4	1.362 (5)	C7A_10—C8A_10	1.376 (5)
C2_4—H2_4	0.9500	C7A_10—H7A_10	0.9500
C1_4—S1_4	1.688 (4)	C8A_10—C9A_10	1.435 (6)
C1_4—H1_4	0.9500	C9A_10—C10A_10	1.415 (9)
S1_4—C4_4	1.718 (3)	C9A_10—S3A_10	1.712 (4)
C4_4—C5_4	1.449 (4)	S3A_10—C12A_10	1.702 (7)
C5_4—C6_4	1.377 (4)	C12A_10—C11A_10	1.366 (8)
C5_4—S2_4	1.733 (3)	C12A_10—H12A_10	0.9500
S2_4—C8_4	1.732 (3)	C11A_10—C10A_10	1.449 (11)
C6_4—C7_4	1.412 (4)	C11A_10—H11A_10	0.9500
C6_4—H6_4	0.9500	C10A_10—H10A_10	0.9500
C7_4—C8_4	1.373 (4)	C9B_10—C10B_10	1.409 (16)
C7_4—H7_4	0.9500	C9B_10—S3B_10	1.647 (13)
C8_4—C9_4	1.455 (4)	S3B_10—C12B_10	1.718 (18)
C9_4—C10_4	1.403 (4)	C12B_10—C11B_10	1.379 (18)
C9_4—S3_4	1.722 (3)	C12B_10—H12B_10	0.9500
S3_4—C12_4	1.707 (3)	C11B_10—C10B_10	1.467 (19)
C12_4—C11_4	1.361 (4)	C11B_10—H11B_10	0.9500
C12_4—H12_4	0.9500	C10B_10—H10B_10	0.9500
C11_4—C10_4	1.440 (4)	C3C_10—C4C_10	1.423 (17)
C11_4—H11_4	0.9500	C3C_10—C2C_10	1.439 (18)
C10_4—H10_4	0.9500	C3C_10—H3C_10	0.9500
C3_5—C4_5	1.415 (4)	C2C_10—C1C_10	1.356 (18)
C3_5—C2_5	1.418 (4)	C2C_10—H2C_10	0.9500
C3_5—H3_5	0.9500	C1C_10—S1C_10	1.694 (18)
C2_5—C1_5	1.367 (5)	C1C_10—H1C_10	0.9500
C2_5—H2_5	0.9500	S1C_10—C4C_10	1.733 (17)
C1_5—S1_5	1.691 (4)	C4C_10—C5C_10	1.449 (14)
C1_5—H1_5	0.9500	C5C_10—C6C_10	1.389 (16)
S1_5—C4_5	1.727 (3)	C5C_10—S2C_10	1.725 (16)
C4_5—C5_5	1.449 (4)	S2C_10—C8C_10	1.719 (15)
C5_5—C6_5	1.371 (4)	C6C_10—C7C_10	1.411 (17)
C5_5—S2_5	1.731 (3)	C6C_10—H6C_10	0.9500
S2_5—C8_5	1.738 (3)	C7C_10—C8C_10	1.382 (16)
C6_5—C7_5	1.415 (4)	C7C_10—H7C_10	0.9500
C6_5—H6_5	0.9500	C8C_10—C9C_10	1.444 (14)
C7_5—C8_5	1.368 (4)	C9C_10—C10C_10	1.421 (17)
C7_5—H7_5	0.9500	C9C_10—S3C_10	1.678 (14)
C8_5—C9B_5	1.454 (4)	S3C_10—C12C_10	1.708 (18)
C8_5—C9A_5	1.454 (4)	C12C_10—C11C_10	1.370 (19)
C9A_5—C10A_5	1.458 (10)	C12C_10—H12C_10	0.9500
C9A_5—S3A_5	1.674 (3)	C11C_10—C10C_10	1.449 (19)
S3A_5—C12A_5	1.721 (8)	C11C_10—H11C_10	0.9500
C12A_5—C11A_5	1.378 (9)	C10C_10—H10C_10	0.9500
C12A_5—H12A_5	0.9500	C3_11—C4_11	1.422 (4)
C11A_5—C10A_5	1.302 (13)	C3_11—C2_11	1.470 (5)
C11A_5—H11A_5	0.9500	C3_11—H3_11	0.9500
C10A_5—H10A_5	0.9500	C2_11—C1_11	1.373 (5)
C9B_5—C10B_5	1.485 (15)	C2_11—H2_11	0.9500
C9B_5—S3B_5	1.612 (7)	C1_11—S1_11	1.704 (5)
S3B_5—C12B_5	1.770 (14)	C1_11—H1_11	0.9500
C12B_5—C11B_5	1.352 (14)	S1_11—C4_11	1.727 (4)
C12B_5—H12B_5	0.9500	C4_11—C5_11	1.450 (4)
C11B_5—C10B_5	1.304 (19)	C5_11—C6_11	1.370 (4)
C11B_5—H11B_5	0.9500	C5_11—S2_11	1.734 (4)
C10B_5—H10B_5	0.9500	S2_11—C8_11	1.738 (4)
C3_6—C4_6	1.425 (4)	C6_11—C7_11	1.423 (4)
C3_6—C2_6	1.452 (4)	C6_11—H6_11	0.9500
C3_6—H3_6	0.9500	C7_11—C8_11	1.388 (4)
C2_6—C1_6	1.355 (5)	C7_11—H7_11	0.9500
C2_6—H2_6	0.9500	C8_11—C9_11	1.440 (4)
C1_6—S1_6	1.696 (4)	C9_11—C10_11	1.397 (5)
C1_6—H1_6	0.9500	C9_11—S3_11	1.727 (4)
S1_6—C4_6	1.725 (3)	S3_11—C12_11	1.708 (5)
C4_6—C5_6	1.459 (4)	C12_11—C11_11	1.361 (5)
C5_6—C6_6	1.372 (4)	C12_11—H12_11	0.9500
C5_6—S2_6	1.732 (3)	C11_11—C10_11	1.411 (5)
S2_6—C8_6	1.735 (3)	C11_11—H11_11	0.9500
C6_6—C7_6	1.418 (4)	C10_11—H10_11	0.9500

C4B_1—C3B_1—C2B_1	107.6 (4)	C8_6—C7_6—H7_6	123.1
C4B_1—C3B_1—H3B_1	126.2	C6_6—C7_6—H7_6	123.1
C2B_1—C3B_1—H3B_1	126.2	C7_6—C8_6—C9_6	129.6 (3)
C1B_1—C2B_1—C3B_1	115.0 (5)	C7_6—C8_6—S2_6	110.3 (2)
C1B_1—C2B_1—H2B_1	122.5	C9_6—C8_6—S2_6	120.1 (2)
C3B_1—C2B_1—H2B_1	122.5	C10_6—C9_6—C8_6	126.8 (3)
C2B_1—C1B_1—S1B_1	111.6 (3)	C10_6—C9_6—S3_6	112.7 (2)
C2B_1—C1B_1—H1B_1	124.2	C8_6—C9_6—S3_6	120.4 (2)
S1B_1—C1B_1—H1B_1	124.2	C12_6—S3_6—C9_6	92.08 (16)
C1B_1—S1B_1—C4B_1	92.80 (19)	C11_6—C12_6—S3_6	112.3 (3)
C3B_1—C4B_1—C5B_1	126.0 (3)	C11_6—C12_6—H12_6	123.9
C3B_1—C4B_1—S1B_1	113.0 (3)	S3_6—C12_6—H12_6	123.9
C5B_1—C4B_1—S1B_1	120.9 (2)	C12_6—C11_6—C10_6	114.8 (3)
C6B_1—C5B_1—C4B_1	128.4 (3)	C12_6—C11_6—H11_6	122.6
C6B_1—C5B_1—S2B_1	110.6 (3)	C10_6—C11_6—H11_6	122.6
C4B_1—C5B_1—S2B_1	121.0 (2)	C9_6—C10_6—C11_6	108.2 (3)
C8B_1—S2B_1—C5B_1	92.06 (18)	C9_6—C10_6—H10_6	125.9
C5B_1—C6B_1—C7B_1	113.3 (4)	C11_6—C10_6—H10_6	125.9
C5B_1—C6B_1—H6B_1	123.3	C6B_7—C5B_7—C4B_7	128.4 (4)
C7B_1—C6B_1—H6B_1	123.3	C6B_7—C5B_7—S2B_7	110.8 (3)
C8B_1—C7B_1—C6B_1	113.1 (3)	C4B_7—C5B_7—S2B_7	120.8 (3)
C8B_1—C7B_1—H7B_1	123.5	C5B_7—S2B_7—C8B_7	92.05 (18)
C6B_1—C7B_1—H7B_1	123.5	C5B_7—C6B_7—C7B_7	112.5 (3)
C7B_1—C8B_1—C9B_1	127.7 (4)	C5B_7—C6B_7—H6B_7	123.8
C7B_1—C8B_1—S2B_1	110.9 (3)	C7B_7—C6B_7—H6B_7	123.8
C9B_1—C8B_1—S2B_1	121.4 (3)	C8B_7—C7B_7—C6B_7	114.0 (3)
C8B_1—C9B_1—C10B_1	129.9 (5)	C8B_7—C7B_7—H7B_7	123.0
C8B_1—C9B_1—S3B_1	122.3 (3)	C6B_7—C7B_7—H7B_7	123.0
C10B_1—C9B_1—S3B_1	107.8 (4)	C7B_7—C8B_7—C9B_7	127.9 (3)
C9B_1—S3B_1—C12B_1	92.9 (3)	C7B_7—C8B_7—S2B_7	110.7 (3)
C11B_1—C12B_1—S3B_1	110.9 (5)	C9B_7—C8B_7—S2B_7	121.4 (3)
C11B_1—C12B_1—H12B_1	124.6	C8B_7—C9B_7—C10B_7	119.6 (4)
S3B_1—C12B_1—H12B_1	124.6	C8B_7—C9B_7—S3B_7	125.9 (4)
C10B_1—C11B_1—C12B_1	118.5 (8)	C10B_7—C9B_7—S3B_7	114.5 (4)
C10B_1—C11B_1—H11B_1	120.7	C9B_7—S3B_7—C12B_7	94.6 (3)
C12B_1—C11B_1—H11B_1	120.7	C11B_7—C12B_7—S3B_7	110.7 (5)
C11B_1—C10B_1—C9B_1	109.9 (7)	C11B_7—C12B_7—H12B_7	124.7
C11B_1—C10B_1—H10B_1	125.1	S3B_7—C12B_7—H12B_7	124.7
C9B_1—C10B_1—H10B_1	125.1	C12B_7—C11B_7—C10B_7	116.7 (6)
C4A_1—C3A_1—C2A_1	107.2 (11)	C12B_7—C11B_7—H11B_7	121.7
C4A_1—C3A_1—H3A_1	126.4	C10B_7—C11B_7—H11B_7	121.7
C2A_1—C3A_1—H3A_1	126.4	C11B_7—C10B_7—C9B_7	103.5 (6)
C1A_1—C2A_1—C3A_1	114.3 (12)	C11B_7—C10B_7—H10B_7	128.2
C1A_1—C2A_1—H2A_1	122.8	C9B_7—C10B_7—H10B_7	128.2
C3A_1—C2A_1—H2A_1	122.8	C4B_7—C3B_7—C2B_7	111.2 (5)
C2A_1—C1A_1—S1A_1	111.3 (8)	C4B_7—C3B_7—H3B_7	124.4
C2A_1—C1A_1—H1A_1	124.3	C2B_7—C3B_7—H3B_7	124.4
S1A_1—C1A_1—H1A_1	124.3	C1B_7—C2B_7—C3B_7	113.0 (5)
C1A_1—S1A_1—C4A_1	94.7 (5)	C1B_7—C2B_7—H2B_7	123.5
C3A_1—C4A_1—C5A_1	125.6 (9)	C3B_7—C2B_7—H2B_7	123.5
C3A_1—C4A_1—S1A_1	112.0 (8)	C2B_7—C1B_7—S1B_7	111.9 (4)
C5A_1—C4A_1—S1A_1	122.3 (7)	C2B_7—C1B_7—H1B_7	124.0
C8A_1—S2A_1—C5A_1	92.1 (6)	S1B_7—C1B_7—H1B_7	124.0
C6A_1—C5A_1—C4A_1	126.1 (12)	C1B_7—S1B_7—C4B_7	92.7 (2)
C6A_1—C5A_1—S2A_1	111.2 (9)	C3B_7—C4B_7—C5B_7	126.1 (4)
C4A_1—C5A_1—S2A_1	122.5 (10)	C3B_7—C4B_7—S1B_7	111.1 (3)
C5A_1—C6A_1—C7A_1	112.2 (11)	C5B_7—C4B_7—S1B_7	122.6 (4)
C5A_1—C6A_1—H6A_1	123.9	C2C_7—C3C_7—C4C_7	100 (3)
C7A_1—C6A_1—H6A_1	123.9	C2C_7—C3C_7—H3C_7	129.9
C8A_1—C7A_1—C6A_1	113.8 (11)	C4C_7—C3C_7—H3C_7	129.9
C8A_1—C7A_1—H7A_1	123.1	C1C_7—C2C_7—C3C_7	125 (4)
C6A_1—C7A_1—H7A_1	123.1	C1C_7—C2C_7—S1C_7	45 (2)
C7A_1—C8A_1—C9A_1	125.6 (12)	C3C_7—C2C_7—S1C_7	81 (2)
C7A_1—C8A_1—S2A_1	110.6 (9)	C1C_7—C2C_7—H2C_7	117.4
C9A_1—C8A_1—S2A_1	123.8 (10)	C3C_7—C2C_7—H2C_7	117.4
C8A_1—C9A_1—C10A_1	124.5 (13)	S1C_7—C2C_7—H2C_7	157.8
C8A_1—C9A_1—S3A_1	126.8 (11)	C2C_7—C1C_7—S1C_7	100 (4)
C10A_1—C9A_1—S3A_1	108.7 (9)	C2C_7—C1C_7—H1C_7	130.1
C9A_1—S3A_1—C12A_1	93.7 (8)	S1C_7—C1C_7—H1C_7	130.1
C11A_1—C12A_1—S3A_1	109.8 (13)	C4C_7—S1C_7—C1C_7	98 (2)
C11A_1—C12A_1—H12A_1	125.1	C4C_7—S1C_7—C2C_7	64.0 (12)
S3A_1—C12A_1—H12A_1	125.1	C1C_7—S1C_7—C2C_7	34.8 (15)
C10A_1—C11A_1—C12A_1	119.6 (19)	S1C_7—C4C_7—C3C_7	113.8 (19)
C10A_1—C11A_1—H11A_1	120.2	C4A_7—C3A_7—C2A_7	110.4 (11)
C12A_1—C11A_1—H11A_1	120.2	C4A_7—C3A_7—H3A_7	124.8
C11A_1—C10A_1—C9A_1	107.2 (14)	C2A_7—C3A_7—H3A_7	124.8
C11A_1—C10A_1—H10A_1	126.4	C1A_7—C2A_7—C3A_7	113.1 (12)
C9A_1—C10A_1—H10A_1	126.4	C1A_7—C2A_7—H2A_7	123.4
C10C_1—C9C_1—S3C_1	110.5 (7)	C3A_7—C2A_7—H2A_7	123.4
C9C_1—S3C_1—C12C_1	94.4 (7)	C2A_7—C1A_7—S1A_7	111.7 (11)
C11C_1—C12C_1—S3C_1	108.0 (12)	C2A_7—C1A_7—H1A_7	124.2
C11C_1—C12C_1—H12C_1	126.0	S1A_7—C1A_7—H1A_7	124.2
S3C_1—C12C_1—H12C_1	126.0	C1A_7—S1A_7—C4A_7	93.3 (7)
C10C_1—C11C_1—C12C_1	120.0 (16)	C3A_7—C4A_7—C5A_7	124.9 (14)
C10C_1—C11C_1—H11C_1	120.0	C3A_7—C4A_7—S1A_7	110.9 (10)
C12C_1—C11C_1—H11C_1	120.0	C5A_7—C4A_7—S1A_7	123.7 (13)
C11C_1—C10C_1—C9C_1	105.6 (12)	C6A_7—C5A_7—C4A_7	125.0 (13)
C11C_1—C10C_1—H10C_1	127.2	C6A_7—C5A_7—S2A_7	111.2 (9)
C9C_1—C10C_1—H10C_1	127.2	C4A_7—C5A_7—S2A_7	123.8 (11)
C4A_2—C3A_2—C2A_2	107.6 (3)	C8A_7—S2A_7—C5A_7	91.6 (7)
C4A_2—C3A_2—H3A_2	126.2	C5A_7—C6A_7—C7A_7	112.2 (11)
C2A_2—C3A_2—H3A_2	126.2	C5A_7—C6A_7—H6A_7	123.9
C1A_2—C2A_2—C3A_2	114.4 (3)	C7A_7—C6A_7—H6A_7	123.9
C1A_2—C2A_2—H2A_2	122.8	C8A_7—C7A_7—C6A_7	113.7 (12)
C3A_2—C2A_2—H2A_2	122.8	C8A_7—C7A_7—H7A_7	123.1
C2A_2—C1A_2—S1A_2	112.8 (3)	C6A_7—C7A_7—H7A_7	123.1
C2A_2—C1A_2—H1A_2	123.6	C7A_7—C8A_7—C9A_7	125.4 (13)
S1A_2—C1A_2—H1A_2	123.6	C7A_7—C8A_7—S2A_7	111.3 (9)
C1A_2—S1A_2—C4A_2	92.87 (18)	C9A_7—C8A_7—S2A_7	123.2 (11)
C5A_2—C4A_2—C3A_2	126.4 (3)	C8A_7—C9A_7—C10A_7	117.6 (14)
C5A_2—C4A_2—S1A_2	121.2 (3)	C8A_7—C9A_7—S3A_7	128.3 (12)
C3A_2—C4A_2—S1A_2	112.4 (2)	C10A_7—C9A_7—S3A_7	113.5 (9)
C6A_2—C5A_2—C4A_2	127.9 (3)	C9A_7—S3A_7—C12A_7	95.9 (8)
C6A_2—C5A_2—S2A_2	110.3 (3)	C11A_7—C12A_7—S3A_7	110.7 (11)
C4A_2—C5A_2—S2A_2	121.7 (3)	C11A_7—C12A_7—H12A_7	124.6
C5A_2—S2A_2—C8A_2	92.50 (17)	S3A_7—C12A_7—H12A_7	124.7
C5A_2—C6A_2—C7A_2	113.6 (3)	C12A_7—C11A_7—C10A_7	117.0 (12)
C5A_2—C6A_2—H6A_2	123.2	C12A_7—C11A_7—H11A_7	121.5
C7A_2—C6A_2—H6A_2	123.2	C10A_7—C11A_7—H11A_7	121.5
C8A_2—C7A_2—C6A_2	113.3 (3)	C11A_7—C10A_7—C9A_7	102.8 (11)
C8A_2—C7A_2—H7A_2	123.4	C11A_7—C10A_7—H10A_7	128.6
C6A_2—C7A_2—H7A_2	123.4	C9A_7—C10A_7—H10A_7	128.6
C7A_2—C8A_2—C9A_2	128.7 (3)	C10C_7—C9C_7—S3C_7	113.0 (6)
C7A_2—C8A_2—S2A_2	110.4 (3)	C9C_7—S3C_7—C12C_7	96.3 (5)
C9A_2—C8A_2—S2A_2	120.9 (2)	C11C_7—C12C_7—S3C_7	111.7 (8)
C10A_2—C9A_2—C8A_2	127.3 (3)	C11C_7—C12C_7—H12C_7	124.1
C10A_2—C9A_2—S3A_2	111.7 (2)	S3C_7—C12C_7—H12C_7	124.1
C8A_2—C9A_2—S3A_2	120.9 (2)	C12C_7—C11C_7—C10C_7	115.4 (10)
C12A_2—S3A_2—C9A_2	91.88 (16)	C12C_7—C11C_7—H11C_7	122.3
C11A_2—C12A_2—S3A_2	112.3 (3)	C10C_7—C11C_7—H11C_7	122.3
C11A_2—C12A_2—H12A_2	123.9	C11C_7—C10C_7—C9C_7	102.9 (9)
S3A_2—C12A_2—H12A_2	123.9	C11C_7—C10C_7—H10C_7	128.6
C12A_2—C11A_2—C10A_2	113.9 (3)	C9C_7—C10C_7—H10C_7	128.6
C12A_2—C11A_2—H11A_2	123.0	C10D_7—C9D_7—S3D_7	113.8 (19)
C10A_2—C11A_2—H11A_2	123.0	C12D_7—S3D_7—C9D_7	92.7 (16)
C9A_2—C10A_2—C11A_2	110.2 (3)	C11D_7—C12D_7—S3D_7	115.1 (17)
C9A_2—C10A_2—H10A_2	124.9	C11D_7—C12D_7—H12D_7	122.5
C11A_2—C10A_2—H10A_2	124.9	S3D_7—C12D_7—H12D_7	122.5
C2B_2—C3B_2—C4B_2	106.1 (10)	C12D_7—C11D_7—C10D_7	111.7 (19)
C2B_2—C3B_2—H3B_2	126.9	C12D_7—C11D_7—H11D_7	124.1
C4B_2—C3B_2—H3B_2	126.9	C10D_7—C11D_7—H11D_7	124.1
C1B_2—C2B_2—C3B_2	115.0 (11)	C9D_7—C10D_7—C11D_7	106.5 (17)
C1B_2—C2B_2—H2B_2	122.5	C9D_7—C10D_7—H10D_7	126.7
C3B_2—C2B_2—H2B_2	122.5	C11D_7—C10D_7—H10D_7	126.7
C2B_2—C1B_2—S1B_2	111.0 (9)	C4_8—C3_8—C2_8	109.3 (3)
C2B_2—C1B_2—H1B_2	124.5	C4_8—C3_8—H3_8	125.3
S1B_2—C1B_2—H1B_2	124.5	C2_8—C3_8—H3_8	125.3
C4B_2—S1B_2—C1B_2	94.3 (6)	C1_8—C2_8—C3_8	114.4 (3)
C5B_2—C4B_2—C3B_2	121.9 (10)	C1_8—C2_8—H2_8	122.8
C5B_2—C4B_2—S1B_2	124.6 (8)	C3_8—C2_8—H2_8	122.8
C3B_2—C4B_2—S1B_2	113.4 (8)	C2_8—C1_8—S1_8	112.0 (3)
C6B_2—C5B_2—C4B_2	124.9 (13)	C2_8—C1_8—H1_8	124.0
C6B_2—C5B_2—S2B_2	110.5 (10)	S1_8—C1_8—H1_8	124.0
C4B_2—C5B_2—S2B_2	124.5 (11)	C1_8—S1_8—C4_8	92.44 (17)
C5B_2—S2B_2—C8B_2	91.7 (7)	C3_8—C4_8—C5_8	128.0 (3)
C5B_2—C6B_2—C7B_2	112.8 (12)	C3_8—C4_8—S1_8	111.8 (2)
C5B_2—C6B_2—H6B_2	123.6	C5_8—C4_8—S1_8	120.2 (2)
C7B_2—C6B_2—H6B_2	123.6	C6_8—C5_8—C4_8	129.0 (3)
C8B_2—C7B_2—C6B_2	113.2 (12)	C6_8—C5_8—S2_8	110.8 (2)
C8B_2—C7B_2—H7B_2	123.4	C4_8—C5_8—S2_8	120.2 (2)
C6B_2—C7B_2—H7B_2	123.4	C8_8—S2_8—C5_8	91.91 (14)
C7B_2—C8B_2—C9B_2	129.5 (14)	C5_8—C6_8—C7_8	113.5 (3)
C7B_2—C8B_2—S2B_2	111.0 (8)	C5_8—C6_8—H6_8	123.3
C9B_2—C8B_2—S2B_2	119.5 (11)	C7_8—C6_8—H6_8	123.3
C10B_2—C9B_2—C8B_2	125.2 (11)	C8_8—C7_8—C6_8	112.7 (3)
C10B_2—C9B_2—S3B_2	110.0 (9)	C8_8—C7_8—H7_8	123.6
C8B_2—C9B_2—S3B_2	120.0 (9)	C6_8—C7_8—H7_8	123.6
C12B_2—S3B_2—C9B_2	91.1 (6)	C7_8—C8_8—C9B_8	127.3 (3)
C11B_2—C12B_2—S3B_2	112.1 (8)	C7_8—C8_8—C9A_8	127.3 (3)
C11B_2—C12B_2—H12B_2	124.0	C7_8—C8_8—S2_8	111.1 (2)
S3B_2—C12B_2—H12B_2	124.0	C9B_8—C8_8—S2_8	121.6 (2)
C12B_2—C11B_2—C10B_2	113.6 (13)	C9A_8—C8_8—S2_8	121.6 (2)
C12B_2—C11B_2—H11B_2	123.2	C8_8—C9A_8—C10A_8	128.8 (5)
C10B_2—C11B_2—H11B_2	123.2	C8_8—C9A_8—S3A_8	121.3 (2)
C9B_2—C10B_2—C11B_2	108.9 (13)	C10A_8—C9A_8—S3A_8	109.9 (5)
C9B_2—C10B_2—H10B_2	125.6	C9A_8—S3A_8—C12A_8	92.6 (3)
C11B_2—C10B_2—H10B_2	125.6	C11A_8—C12A_8—S3A_8	112.5 (5)
C4B_3—C3B_3—C2B_3	109.4 (4)	C11A_8—C12A_8—H12A_8	123.7
C4B_3—C3B_3—H3B_3	125.3	S3A_8—C12A_8—H12A_8	123.7
C2B_3—C3B_3—H3B_3	125.3	C12A_8—C11A_8—C10A_8	112.6 (7)
C1B_3—C2B_3—C3B_3	113.8 (4)	C12A_8—C11A_8—H11A_8	123.7
C1B_3—C2B_3—H2B_3	123.1	C10A_8—C11A_8—H11A_8	123.7
C3B_3—C2B_3—H2B_3	123.1	C11A_8—C10A_8—C9A_8	112.2 (8)
C2B_3—C1B_3—S1B_3	112.5 (4)	C11A_8—C10A_8—H10A_8	123.9
C2B_3—C1B_3—H1B_3	123.7	C9A_8—C10A_8—H10A_8	123.9
S1B_3—C1B_3—H1B_3	123.7	C8_8—C9B_8—C10B_8	124.1 (8)
C1B_3—S1B_3—C4B_3	92.5 (3)	C8_8—C9B_8—S3B_8	124.5 (3)
C3B_3—C4B_3—C5B_3	127.7 (4)	C10B_8—C9B_8—S3B_8	111.2 (7)
C3B_3—C4B_3—S1B_3	111.9 (4)	C9B_8—S3B_8—C12B_8	93.0 (6)
C5B_3—C4B_3—S1B_3	120.4 (3)	C11B_8—C12B_8—S3B_8	111.5 (12)
C6B_3—C5B_3—C4B_3	129.4 (3)	C11B_8—C12B_8—H12B_8	124.3
C6B_3—C5B_3—S2B_3	111.1 (3)	S3B_8—C12B_8—H12B_8	124.3
C4B_3—C5B_3—S2B_3	119.5 (3)	C10B_8—C11B_8—C12B_8	112.7 (14)
C8B_3—S2B_3—C5B_3	91.71 (16)	C10B_8—C11B_8—H11B_8	123.7
C5B_3—C6B_3—C7B_3	113.4 (3)	C12B_8—C11B_8—H11B_8	123.7
C5B_3—C6B_3—H6B_3	123.3	C11B_8—C10B_8—C9B_8	111.4 (12)
C7B_3—C6B_3—H6B_3	123.3	C11B_8—C10B_8—H10B_8	124.3
C8B_3—C7B_3—C6B_3	112.6 (3)	C9B_8—C10B_8—H10B_8	124.3
C8B_3—C7B_3—H7B_3	123.7	C5_9—C4A_9—C3A_9	126.7 (6)
C6B_3—C7B_3—H7B_3	123.7	C5_9—C4A_9—S1A_9	122.2 (2)
C7B_3—C8B_3—C9B_3	127.1 (3)	C3A_9—C4A_9—S1A_9	111.1 (5)
C7B_3—C8B_3—S2B_3	111.2 (3)	C2A_9—C3A_9—C4A_9	108.4 (9)
C9B_3—C8B_3—S2B_3	121.6 (3)	C2A_9—C3A_9—H3A_9	125.8
C10B_3—C9B_3—C8B_3	125.4 (7)	C4A_9—C3A_9—H3A_9	125.8
C10B_3—C9B_3—S3B_3	112.8 (6)	C1A_9—C2A_9—C3A_9	113.0 (7)
C8B_3—C9B_3—S3B_3	121.8 (3)	C1A_9—C2A_9—H2A_9	123.5
C9B_3—S3B_3—C12B_3	93.4 (3)	C3A_9—C2A_9—H2A_9	123.5
C11B_3—C12B_3—S3B_3	112.5 (5)	C2A_9—C1A_9—S1A_9	112.2 (4)
C11B_3—C12B_3—H12B_3	123.8	C2A_9—C1A_9—H1A_9	123.9
S3B_3—C12B_3—H12B_3	123.8	S1A_9—C1A_9—H1A_9	123.9
C12B_3—C11B_3—C10B_3	113.5 (7)	C1A_9—S1A_9—C4A_9	95.3 (3)
C12B_3—C11B_3—H11B_3	123.2	C5_9—C4B_9—C3B_9	122.6 (9)
C10B_3—C11B_3—H11B_3	123.2	C5_9—C4B_9—S1B_9	126.6 (4)
C9B_3—C10B_3—C11B_3	107.8 (10)	C3B_9—C4B_9—S1B_9	110.6 (7)
C9B_3—C10B_3—H10B_3	126.1	C2B_9—C3B_9—C4B_9	107.9 (13)
C11B_3—C10B_3—H10B_3	126.1	C2B_9—C3B_9—H3B_9	126.0
C4A_3—C3A_3—C2A_3	109.6 (11)	C4B_9—C3B_9—H3B_9	126.1
C4A_3—C3A_3—H3A_3	125.2	C1B_9—C2B_9—C3B_9	114.3 (15)
C2A_3—C3A_3—H3A_3	125.2	C1B_9—C2B_9—H2B_9	122.9
C1A_3—C2A_3—C3A_3	113.4 (13)	C3B_9—C2B_9—H2B_9	122.9
C1A_3—C2A_3—H2A_3	123.3	C2B_9—C1B_9—S1B_9	111.0 (12)
C3A_3—C2A_3—H2A_3	123.3	C2B_9—C1B_9—H1B_9	124.5
C2A_3—C1A_3—S1A_3	112.5 (13)	S1B_9—C1B_9—H1B_9	124.5
C2A_3—C1A_3—H1A_3	123.7	C4B_9—S1B_9—C1B_9	95.9 (7)
S1A_3—C1A_3—H1A_3	123.7	C6_9—C5_9—C4A_9	128.3 (3)
C1A_3—S1A_3—C4A_3	93.1 (8)	C6_9—C5_9—C4B_9	128.3 (3)
C3A_3—C4A_3—C5A_3	129.7 (14)	C6_9—C5_9—S2_9	110.5 (2)
C3A_3—C4A_3—S1A_3	110.6 (9)	C4A_9—C5_9—S2_9	121.1 (2)
C5A_3—C4A_3—S1A_3	119.6 (13)	C4B_9—C5_9—S2_9	121.1 (2)
C6A_3—C5A_3—C4A_3	127.1 (13)	C5_9—S2_9—C8_9	92.01 (14)
C6A_3—C5A_3—S2A_3	109.9 (9)	C5_9—C6_9—C7_9	113.4 (3)
C4A_3—C5A_3—S2A_3	123.0 (11)	C5_9—C6_9—H6_9	123.3
C8A_3—S2A_3—C5A_3	92.2 (7)	C7_9—C6_9—H6_9	123.3
C5A_3—C6A_3—C7A_3	114.3 (12)	C8_9—C7_9—C6_9	113.1 (3)
C5A_3—C6A_3—H6A_3	122.9	C8_9—C7_9—H7_9	123.4
C7A_3—C6A_3—H6A_3	122.9	C6_9—C7_9—H7_9	123.4
C8A_3—C7A_3—C6A_3	111.5 (11)	C7_9—C8_9—C9_9	128.8 (3)
C8A_3—C7A_3—H7A_3	124.2	C7_9—C8_9—S2_9	110.9 (2)
C6A_3—C7A_3—H7A_3	124.2	C9_9—C8_9—S2_9	120.2 (2)
C7A_3—C8A_3—C9A_3	124.4 (13)	C10_9—C9_9—C8_9	127.6 (3)
C7A_3—C8A_3—S2A_3	111.8 (9)	C10_9—C9_9—S3_9	111.3 (2)
C9A_3—C8A_3—S2A_3	123.7 (11)	C8_9—C9_9—S3_9	121.0 (2)
C8A_3—C9A_3—C10A_3	123.7 (15)	C12_9—S3_9—C9_9	92.31 (16)
C8A_3—C9A_3—S3A_3	123.0 (13)	C11_9—C12_9—S3_9	112.2 (3)
C10A_3—C9A_3—S3A_3	113.1 (9)	C11_9—C12_9—H12_9	123.9
C9A_3—S3A_3—C12A_3	94.6 (8)	S3_9—C12_9—H12_9	123.9
C11A_3—C12A_3—S3A_3	111.6 (12)	C12_9—C11_9—C10_9	113.7 (3)
C11A_3—C12A_3—H12A_3	124.2	C12_9—C11_9—H11_9	123.1
S3A_3—C12A_3—H12A_3	124.2	C10_9—C11_9—H11_9	123.1
C12A_3—C11A_3—C10A_3	114.2 (13)	C9_9—C10_9—C11_9	110.5 (3)
C12A_3—C11A_3—H11A_3	122.9	C9_9—C10_9—H10_9	124.8
C10A_3—C11A_3—H11A_3	122.9	C11_9—C10_9—H10_9	124.8
C11A_3—C10A_3—C9A_3	106.4 (14)	C2A_10—C3A_10—C4A_10	110.1 (4)
C11A_3—C10A_3—H10A_3	126.8	C2A_10—C3A_10—H3A_10	125.0
C9A_3—C10A_3—H10A_3	126.8	C4A_10—C3A_10—H3A_10	125.0
C10C_3—C9C_3—S3C_3	113.5 (9)	C1A_10—C2A_10—C3A_10	115.4 (4)
C9C_3—S3C_3—C12C_3	95.4 (7)	C1A_10—C2A_10—H2A_10	122.3
C11C_3—C12C_3—S3C_3	110.2 (12)	C3A_10—C2A_10—H2A_10	122.3
C11C_3—C12C_3—H12C_3	124.9	C2A_10—C1A_10—S1A_10	111.2 (3)
S3C_3—C12C_3—H12C_3	124.9	C2A_10—C1A_10—H1A_10	124.4
C12C_3—C11C_3—C10C_3	114.6 (14)	S1A_10—C1A_10—H1A_10	124.4
C12C_3—C11C_3—H11C_3	122.7	C1A_10—S1A_10—C4A_10	92.7 (2)
C10C_3—C11C_3—H11C_3	122.7	C3A_10—C4A_10—C5A_10	129.9 (4)
C11C_3—C10C_3—C9C_3	106.1 (14)	C3A_10—C4A_10—S1A_10	110.6 (3)
C11C_3—C10C_3—H10C_3	127.0	C5A_10—C4A_10—S1A_10	119.5 (3)
C9C_3—C10C_3—H10C_3	127.0	C6A_10—C5A_10—C4A_10	129.5 (3)
C4_4—C3_4—C2_4	107.1 (3)	C6A_10—C5A_10—S2A_10	110.2 (3)
C4_4—C3_4—H3_4	126.4	C4A_10—C5A_10—S2A_10	120.3 (3)
C2_4—C3_4—H3_4	126.4	C5A_10—S2A_10—C8A_10	92.61 (19)
C1_4—C2_4—C3_4	114.7 (3)	C5A_10—C6A_10—C7A_10	113.8 (3)
C1_4—C2_4—H2_4	122.7	C5A_10—C6A_10—H6A_10	123.1
C3_4—C2_4—H2_4	122.7	C7A_10—C6A_10—H6A_10	123.1
C2_4—C1_4—S1_4	112.9 (3)	C8A_10—C7A_10—C6A_10	112.9 (3)
C2_4—C1_4—H1_4	123.5	C8A_10—C7A_10—H7A_10	123.5
S1_4—C1_4—H1_4	123.5	C6A_10—C7A_10—H7A_10	123.5
C1_4—S1_4—C4_4	92.75 (16)	C7A_10—C8A_10—C9A_10	127.7 (3)
C5_4—C4_4—C3_4	126.5 (3)	C7A_10—C8A_10—S2A_10	110.4 (3)
C5_4—C4_4—S1_4	121.0 (2)	C9A_10—C8A_10—S2A_10	121.9 (3)
C3_4—C4_4—S1_4	112.5 (2)	C10A_10—C9A_10—C8A_10	127.0 (4)
C6_4—C5_4—C4_4	128.7 (3)	C10A_10—C9A_10—S3A_10	112.0 (4)
C6_4—C5_4—S2_4	111.0 (2)	C8A_10—C9A_10—S3A_10	121.0 (3)
C4_4—C5_4—S2_4	120.2 (2)	C12A_10—S3A_10—C9A_10	93.5 (2)
C8_4—S2_4—C5_4	91.88 (14)	C11A_10—C12A_10—S3A_10	110.7 (5)
C5_4—C6_4—C7_4	112.8 (3)	C11A_10—C12A_10—H12A_10	124.7
C5_4—C6_4—H6_4	123.6	S3A_10—C12A_10—H12A_10	124.7
C7_4—C6_4—H6_4	123.6	C12A_10—C11A_10—C10A_10	115.1 (6)
C8_4—C7_4—C6_4	113.4 (3)	C12A_10—C11A_10—H11A_10	122.4
C8_4—C7_4—H7_4	123.3	C10A_10—C11A_10—H11A_10	122.4
C6_4—C7_4—H7_4	123.3	C9A_10—C10A_10—C11A_10	108.7 (6)
C7_4—C8_4—C9_4	129.0 (3)	C9A_10—C10A_10—H10A_10	125.6
C7_4—C8_4—S2_4	110.9 (2)	C11A_10—C10A_10—H10A_10	125.6
C9_4—C8_4—S2_4	120.1 (2)	C10B_10—C9B_10—S3B_10	114.8 (8)
C10_4—C9_4—C8_4	127.1 (3)	C9B_10—S3B_10—C12B_10	93.8 (8)
C10_4—C9_4—S3_4	111.9 (2)	C11B_10—C12B_10—S3B_10	108.9 (12)
C8_4—C9_4—S3_4	121.0 (2)	C11B_10—C12B_10—H12B_10	125.6
C12_4—S3_4—C9_4	92.06 (15)	S3B_10—C12B_10—H12B_10	125.6
C11_4—C12_4—S3_4	112.4 (2)	C12B_10—C11B_10—C10B_10	114.4 (13)
C11_4—C12_4—H12_4	123.8	C12B_10—C11B_10—H11B_10	122.8
S3_4—C12_4—H12_4	123.8	C10B_10—C11B_10—H11B_10	122.8
C12_4—C11_4—C10_4	113.4 (3)	C9B_10—C10B_10—C11B_10	106.6 (11)
C12_4—C11_4—H11_4	123.3	C9B_10—C10B_10—H10B_10	126.7
C10_4—C11_4—H11_4	123.3	C11B_10—C10B_10—H10B_10	126.7
C9_4—C10_4—C11_4	110.3 (3)	C4C_10—C3C_10—C2C_10	110.5 (12)
C9_4—C10_4—H10_4	124.9	C4C_10—C3C_10—H3C_10	124.7
C11_4—C10_4—H10_4	124.9	C2C_10—C3C_10—H3C_10	124.7
C4_5—C3_5—C2_5	111.4 (3)	C1C_10—C2C_10—C3C_10	114.2 (13)
C4_5—C3_5—H3_5	124.3	C1C_10—C2C_10—H2C_10	122.9
C2_5—C3_5—H3_5	124.3	C3C_10—C2C_10—H2C_10	122.9
C1_5—C2_5—C3_5	112.9 (3)	C2C_10—C1C_10—S1C_10	111.9 (11)
C1_5—C2_5—H2_5	123.5	C2C_10—C1C_10—H1C_10	124.0
C3_5—C2_5—H2_5	123.5	S1C_10—C1C_10—H1C_10	124.0
C2_5—C1_5—S1_5	112.8 (3)	C1C_10—S1C_10—C4C_10	93.4 (8)
C2_5—C1_5—H1_5	123.6	C3C_10—C4C_10—C5C_10	132.0 (15)
S1_5—C1_5—H1_5	123.6	C3C_10—C4C_10—S1C_10	110.0 (9)
C1_5—S1_5—C4_5	92.48 (16)	C5C_10—C4C_10—S1C_10	118.0 (13)
C3_5—C4_5—C5_5	128.5 (3)	C6C_10—C5C_10—C4C_10	127.4 (14)
C3_5—C4_5—S1_5	110.4 (2)	C6C_10—C5C_10—S2C_10	109.4 (9)
C5_5—C4_5—S1_5	121.0 (2)	C4C_10—C5C_10—S2C_10	121.5 (12)
C6_5—C5_5—C4_5	129.0 (3)	C8C_10—S2C_10—C5C_10	93.4 (7)
C6_5—C5_5—S2_5	111.1 (2)	C5C_10—C6C_10—C7C_10	113.9 (12)
C4_5—C5_5—S2_5	119.9 (2)	C5C_10—C6C_10—H6C_10	123.0
C5_5—S2_5—C8_5	91.84 (15)	C7C_10—C6C_10—H6C_10	123.0
C5_5—C6_5—C7_5	113.0 (3)	C8C_10—C7C_10—C6C_10	112.6 (12)
C5_5—C6_5—H6_5	123.5	C8C_10—C7C_10—H7C_10	123.7
C7_5—C6_5—H6_5	123.5	C6C_10—C7C_10—H7C_10	123.7
C8_5—C7_5—C6_5	113.3 (3)	C7C_10—C8C_10—C9C_10	126.5 (14)
C8_5—C7_5—H7_5	123.3	C7C_10—C8C_10—S2C_10	110.6 (9)
C6_5—C7_5—H7_5	123.3	C9C_10—C8C_10—S2C_10	122.4 (12)
C7_5—C8_5—C9B_5	128.2 (3)	C10C_10—C9C_10—C8C_10	126.1 (12)
C7_5—C8_5—C9A_5	128.2 (3)	C10C_10—C9C_10—S3C_10	112.8 (9)
C7_5—C8_5—S2_5	110.8 (2)	C8C_10—C9C_10—S3C_10	121.2 (11)
C9B_5—C8_5—S2_5	121.0 (2)	C9C_10—S3C_10—C12C_10	94.0 (8)
C9A_5—C8_5—S2_5	121.0 (2)	C11C_10—C12C_10—S3C_10	109.8 (12)
C8_5—C9A_5—C10A_5	130.0 (5)	C11C_10—C12C_10—H12C_10	125.1
C8_5—C9A_5—S3A_5	121.7 (2)	S3C_10—C12C_10—H12C_10	125.1
C10A_5—C9A_5—S3A_5	108.3 (4)	C12C_10—C11C_10—C10C_10	115.2 (13)
C9A_5—S3A_5—C12A_5	92.8 (2)	C12C_10—C11C_10—H11C_10	122.4
C11A_5—C12A_5—S3A_5	110.7 (5)	C10C_10—C11C_10—H11C_10	122.4
C11A_5—C12A_5—H12A_5	124.6	C9C_10—C10C_10—C11C_10	108.1 (12)
S3A_5—C12A_5—H12A_5	124.6	C9C_10—C10C_10—H10C_10	125.9
C10A_5—C11A_5—C12A_5	113.6 (7)	C11C_10—C10C_10—H10C_10	125.9
C10A_5—C11A_5—H11A_5	123.2	C4_11—C3_11—C2_11	108.7 (3)
C12A_5—C11A_5—H11A_5	123.2	C4_11—C3_11—H3_11	125.7
C11A_5—C10A_5—C9A_5	114.5 (7)	C2_11—C3_11—H3_11	125.7
C11A_5—C10A_5—H10A_5	122.7	C1_11—C2_11—C3_11	113.3 (3)
C9A_5—C10A_5—H10A_5	122.7	C1_11—C2_11—H2_11	123.3
C8_5—C9B_5—C10B_5	126.2 (8)	C3_11—C2_11—H2_11	123.3
C8_5—C9B_5—S3B_5	123.3 (3)	C2_11—C1_11—S1_11	112.6 (3)
C10B_5—C9B_5—S3B_5	110.4 (7)	C2_11—C1_11—H1_11	123.7
C9B_5—S3B_5—C12B_5	91.9 (6)	S1_11—C1_11—H1_11	123.7
C11B_5—C12B_5—S3B_5	110.8 (11)	C1_11—S1_11—C4_11	92.2 (2)
C11B_5—C12B_5—H12B_5	124.6	C3_11—C4_11—C5_11	127.2 (4)
S3B_5—C12B_5—H12B_5	124.6	C3_11—C4_11—S1_11	112.6 (2)
C10B_5—C11B_5—C12B_5	113.6 (13)	C5_11—C4_11—S1_11	120.1 (3)
C10B_5—C11B_5—H11B_5	123.2	C6_11—C5_11—C4_11	129.0 (4)
C12B_5—C11B_5—H11B_5	123.2	C6_11—C5_11—S2_11	111.0 (2)
C11B_5—C10B_5—C9B_5	113.1 (12)	C4_11—C5_11—S2_11	119.9 (3)
C11B_5—C10B_5—H10B_5	123.4	C5_11—S2_11—C8_11	92.69 (17)
C9B_5—C10B_5—H10B_5	123.4	C5_11—C6_11—C7_11	112.9 (3)
C4_6—C3_6—C2_6	108.8 (3)	C5_11—C6_11—H6_11	123.5
C4_6—C3_6—H3_6	125.6	C7_11—C6_11—H6_11	123.5
C2_6—C3_6—H3_6	125.6	C8_11—C7_11—C6_11	113.6 (3)
C1_6—C2_6—C3_6	114.3 (3)	C8_11—C7_11—H7_11	123.2
C1_6—C2_6—H2_6	122.8	C6_11—C7_11—H7_11	123.2
C3_6—C2_6—H2_6	122.8	C7_11—C8_11—C9_11	129.6 (4)
C2_6—C1_6—S1_6	112.5 (3)	C7_11—C8_11—S2_11	109.8 (2)
C2_6—C1_6—H1_6	123.8	C9_11—C8_11—S2_11	120.6 (3)
S1_6—C1_6—H1_6	123.8	C10_11—C9_11—C8_11	127.0 (4)
C1_6—S1_6—C4_6	92.58 (17)	C10_11—C9_11—S3_11	111.8 (3)
C3_6—C4_6—C5_6	127.2 (3)	C8_11—C9_11—S3_11	120.7 (3)
C3_6—C4_6—S1_6	111.8 (2)	C12_11—S3_11—C9_11	91.7 (2)
C5_6—C4_6—S1_6	121.0 (2)	C11_11—C12_11—S3_11	111.2 (3)
C6_6—C5_6—C4_6	128.8 (3)	C11_11—C12_11—H12_11	124.4
C6_6—C5_6—S2_6	111.3 (2)	S3_11—C12_11—H12_11	124.4
C4_6—C5_6—S2_6	119.9 (2)	C12_11—C11_11—C10_11	114.8 (3)
C5_6—S2_6—C8_6	92.12 (15)	C12_11—C11_11—H11_11	122.6
C5_6—C6_6—C7_6	112.5 (3)	C10_11—C11_11—H11_11	122.6
C5_6—C6_6—H6_6	123.8	C9_11—C10_11—C11_11	110.2 (3)
C7_6—C6_6—H6_6	123.8	C9_11—C10_11—H10_11	124.9
C8_6—C7_6—C6_6	113.8 (3)	C11_11—C10_11—H10_11	124.9

C4B_1—C3B_1—C2B_1—C1B_1	0.6 (5)	C4_6—C5_6—C6_6—C7_6	179.9 (3)
C3B_1—C2B_1—C1B_1—S1B_1	−0.9 (5)	S2_6—C5_6—C6_6—C7_6	0.8 (3)
C2B_1—C1B_1—S1B_1—C4B_1	0.7 (4)	C5_6—C6_6—C7_6—C8_6	−0.1 (4)
C2B_1—C3B_1—C4B_1—C5B_1	−179.9 (4)	C6_6—C7_6—C8_6—C9_6	179.0 (3)
C2B_1—C3B_1—C4B_1—S1B_1	0.0 (5)	C6_6—C7_6—C8_6—S2_6	−0.7 (3)
C1B_1—S1B_1—C4B_1—C3B_1	−0.4 (4)	C5_6—S2_6—C8_6—C7_6	1.0 (2)
C1B_1—S1B_1—C4B_1—C5B_1	179.5 (4)	C5_6—S2_6—C8_6—C9_6	−178.8 (2)
C3B_1—C4B_1—C5B_1—C6B_1	174.9 (4)	C7_6—C8_6—C9_6—C10_6	179.3 (3)
S1B_1—C4B_1—C5B_1—C6B_1	−5.0 (6)	S2_6—C8_6—C9_6—C10_6	−1.0 (4)
C3B_1—C4B_1—C5B_1—S2B_1	−6.2 (6)	C7_6—C8_6—C9_6—S3_6	−4.4 (4)
S1B_1—C4B_1—C5B_1—S2B_1	173.9 (2)	S2_6—C8_6—C9_6—S3_6	175.34 (16)
C6B_1—C5B_1—S2B_1—C8B_1	−0.6 (3)	C10_6—C9_6—S3_6—C12_6	−1.0 (2)
C4B_1—C5B_1—S2B_1—C8B_1	−179.6 (3)	C8_6—C9_6—S3_6—C12_6	−177.8 (3)
C4B_1—C5B_1—C6B_1—C7B_1	179.5 (4)	C9_6—S3_6—C12_6—C11_6	0.2 (3)
S2B_1—C5B_1—C6B_1—C7B_1	0.5 (4)	S3_6—C12_6—C11_6—C10_6	0.6 (4)
C5B_1—C6B_1—C7B_1—C8B_1	−0.2 (5)	C8_6—C9_6—C10_6—C11_6	178.0 (3)
C6B_1—C7B_1—C8B_1—C9B_1	179.7 (4)	S3_6—C9_6—C10_6—C11_6	1.5 (3)
C6B_1—C7B_1—C8B_1—S2B_1	−0.3 (4)	C12_6—C11_6—C10_6—C9_6	−1.3 (4)
C5B_1—S2B_1—C8B_1—C7B_1	0.5 (3)	C6B_7—C5B_7—S2B_7—C8B_7	0.7 (3)
C5B_1—S2B_1—C8B_1—C9B_1	−179.5 (4)	C4B_7—C5B_7—S2B_7—C8B_7	−178.1 (3)
C7B_1—C8B_1—C9B_1—C10B_1	−173.9 (7)	C4B_7—C5B_7—C6B_7—C7B_7	178.3 (4)
S2B_1—C8B_1—C9B_1—C10B_1	6.0 (9)	S2B_7—C5B_7—C6B_7—C7B_7	−0.3 (4)
C7B_1—C8B_1—C9B_1—S3B_1	7.9 (7)	C5B_7—C6B_7—C7B_7—C8B_7	−0.3 (4)
S2B_1—C8B_1—C9B_1—S3B_1	−172.2 (3)	C6B_7—C7B_7—C8B_7—C9B_7	−178.0 (4)
C8B_1—C9B_1—S3B_1—C12B_1	178.6 (4)	C6B_7—C7B_7—C8B_7—S2B_7	0.8 (4)
C10B_1—C9B_1—S3B_1—C12B_1	0.1 (6)	C5B_7—S2B_7—C8B_7—C7B_7	−0.8 (3)
C9B_1—S3B_1—C12B_1—C11B_1	0.8 (5)	C5B_7—S2B_7—C8B_7—C9B_7	178.0 (3)
S3B_1—C12B_1—C11B_1—C10B_1	−1.8 (10)	C7B_7—C8B_7—C9B_7—C10B_7	−177.8 (4)
C12B_1—C11B_1—C10B_1—C9B_1	1.8 (12)	S2B_7—C8B_7—C9B_7—C10B_7	3.5 (6)
C8B_1—C9B_1—C10B_1—C11B_1	−179.4 (7)	C7B_7—C8B_7—C9B_7—S3B_7	1.9 (7)
S3B_1—C9B_1—C10B_1—C11B_1	−1.1 (10)	S2B_7—C8B_7—C9B_7—S3B_7	−176.7 (3)
C4A_1—C3A_1—C2A_1—C1A_1	3 (5)	C8B_7—C9B_7—S3B_7—C12B_7	179.9 (5)
C3A_1—C2A_1—C1A_1—S1A_1	−7 (4)	C10B_7—C9B_7—S3B_7—C12B_7	−0.4 (5)
C2A_1—C1A_1—S1A_1—C4A_1	6 (2)	C9B_7—S3B_7—C12B_7—C11B_7	0.8 (5)
C2A_1—C3A_1—C4A_1—C5A_1	−174 (3)	S3B_7—C12B_7—C11B_7—C10B_7	−1.0 (7)
C2A_1—C3A_1—C4A_1—S1A_1	2 (4)	C12B_7—C11B_7—C10B_7—C9B_7	0.7 (7)
C1A_1—S1A_1—C4A_1—C3A_1	−5 (2)	C8B_7—C9B_7—C10B_7—C11B_7	179.7 (5)
C1A_1—S1A_1—C4A_1—C5A_1	171.5 (16)	S3B_7—C9B_7—C10B_7—C11B_7	−0.1 (6)
C3A_1—C4A_1—C5A_1—C6A_1	180 (3)	C4B_7—C3B_7—C2B_7—C1B_7	0.0 (7)
S1A_1—C4A_1—C5A_1—C6A_1	4 (4)	C3B_7—C2B_7—C1B_7—S1B_7	−0.9 (6)
C3A_1—C4A_1—C5A_1—S2A_1	−5 (4)	C2B_7—C1B_7—S1B_7—C4B_7	1.2 (4)
S1A_1—C4A_1—C5A_1—S2A_1	179.3 (14)	C2B_7—C3B_7—C4B_7—C5B_7	177.3 (4)
C8A_1—S2A_1—C5A_1—C6A_1	3 (3)	C2B_7—C3B_7—C4B_7—S1B_7	0.9 (6)
C8A_1—S2A_1—C5A_1—C4A_1	−173 (2)	C6B_7—C5B_7—C4B_7—C3B_7	178.4 (4)
C4A_1—C5A_1—C6A_1—C7A_1	174 (3)	S2B_7—C5B_7—C4B_7—C3B_7	−3.0 (6)
S2A_1—C5A_1—C6A_1—C7A_1	−2 (4)	C6B_7—C5B_7—C4B_7—S1B_7	−5.5 (6)
C5A_1—C6A_1—C7A_1—C8A_1	0 (4)	S2B_7—C5B_7—C4B_7—S1B_7	173.1 (2)
C6A_1—C7A_1—C8A_1—C9A_1	−179 (4)	C1B_7—S1B_7—C4B_7—C3B_7	−1.2 (4)
C6A_1—C7A_1—C8A_1—S2A_1	2 (4)	C1B_7—S1B_7—C4B_7—C5B_7	−177.8 (4)
C5A_1—S2A_1—C8A_1—C7A_1	−3 (2)	C4C_7—C3C_7—C2C_7—C1C_7	−18 (7)
C5A_1—S2A_1—C8A_1—C9A_1	178 (4)	C4C_7—C3C_7—C2C_7—S1C_7	−6 (3)
C7A_1—C8A_1—C9A_1—C10A_1	1 (8)	C3C_7—C2C_7—C1C_7—S1C_7	17 (7)
S2A_1—C8A_1—C9A_1—C10A_1	180 (5)	C2C_7—C1C_7—S1C_7—C4C_7	−8 (4)
C7A_1—C8A_1—C9A_1—S3A_1	−177 (3)	C1C_7—S1C_7—C4C_7—C3C_7	−1 (4)
S2A_1—C8A_1—C9A_1—S3A_1	2 (6)	C2C_7—S1C_7—C4C_7—C3C_7	−6 (3)
C8A_1—C9A_1—S3A_1—C12A_1	−180 (7)	C2C_7—C3C_7—C4C_7—S1C_7	9 (5)
C10A_1—C9A_1—S3A_1—C12A_1	2 (7)	C4A_7—C3A_7—C2A_7—C1A_7	8 (6)
C9A_1—S3A_1—C12A_1—C11A_1	4 (11)	C3A_7—C2A_7—C1A_7—S1A_7	−5 (5)
S3A_1—C12A_1—C11A_1—C10A_1	−10 (16)	C2A_7—C1A_7—S1A_7—C4A_7	1 (5)
C12A_1—C11A_1—C10A_1—C9A_1	11 (14)	C2A_7—C3A_7—C4A_7—C5A_7	−179 (6)
C8A_1—C9A_1—C10A_1—C11A_1	174 (7)	C2A_7—C3A_7—C4A_7—S1A_7	−7 (7)
S3A_1—C9A_1—C10A_1—C11A_1	−7 (8)	C1A_7—S1A_7—C4A_7—C3A_7	3 (6)
C10C_1—C9C_1—S3C_1—C12C_1	−3 (2)	C1A_7—S1A_7—C4A_7—C5A_7	176 (7)
C9C_1—S3C_1—C12C_1—C11C_1	−4 (4)	C3A_7—C4A_7—C5A_7—C6A_7	178 (6)
S3C_1—C12C_1—C11C_1—C10C_1	12 (6)	S1A_7—C4A_7—C5A_7—C6A_7	6 (10)
C12C_1—C11C_1—C10C_1—C9C_1	−14 (6)	C3A_7—C4A_7—C5A_7—S2A_7	−2 (11)
S3C_1—C9C_1—C10C_1—C11C_1	10 (4)	S1A_7—C4A_7—C5A_7—S2A_7	−174 (4)
C4A_2—C3A_2—C2A_2—C1A_2	0.7 (4)	C6A_7—C5A_7—S2A_7—C8A_7	0 (3)
C3A_2—C2A_2—C1A_2—S1A_2	−0.3 (4)	C4A_7—C5A_7—S2A_7—C8A_7	180 (6)
C2A_2—C1A_2—S1A_2—C4A_2	−0.2 (3)	C4A_7—C5A_7—C6A_7—C7A_7	−179 (6)
C2A_2—C3A_2—C4A_2—C5A_2	176.8 (3)	S2A_7—C5A_7—C6A_7—C7A_7	0 (4)
C2A_2—C3A_2—C4A_2—S1A_2	−0.8 (3)	C5A_7—C6A_7—C7A_7—C8A_7	−1 (5)
C1A_2—S1A_2—C4A_2—C5A_2	−177.2 (3)	C6A_7—C7A_7—C8A_7—C9A_7	−175 (4)
C1A_2—S1A_2—C4A_2—C3A_2	0.6 (3)	C6A_7—C7A_7—C8A_7—S2A_7	1 (4)
C3A_2—C4A_2—C5A_2—C6A_2	−177.9 (3)	C5A_7—S2A_7—C8A_7—C7A_7	−1 (3)
S1A_2—C4A_2—C5A_2—C6A_2	−0.5 (5)	C5A_7—S2A_7—C8A_7—C9A_7	176 (4)
C3A_2—C4A_2—C5A_2—S2A_2	−0.6 (5)	C7A_7—C8A_7—C9A_7—C10A_7	−15 (6)
S1A_2—C4A_2—C5A_2—S2A_2	176.84 (18)	S2A_7—C8A_7—C9A_7—C10A_7	168 (2)
C6A_2—C5A_2—S2A_2—C8A_2	−0.7 (3)	C7A_7—C8A_7—C9A_7—S3A_7	174 (4)
C4A_2—C5A_2—S2A_2—C8A_2	−178.5 (3)	S2A_7—C8A_7—C9A_7—S3A_7	−2 (6)
C4A_2—C5A_2—C6A_2—C7A_2	178.5 (3)	C8A_7—C9A_7—S3A_7—C12A_7	175 (4)
S2A_2—C5A_2—C6A_2—C7A_2	0.9 (4)	C10A_7—C9A_7—S3A_7—C12A_7	4 (3)
C5A_2—C6A_2—C7A_2—C8A_2	−0.7 (4)	C9A_7—S3A_7—C12A_7—C11A_7	−2.3 (19)
C6A_2—C7A_2—C8A_2—C9A_2	179.2 (3)	S3A_7—C12A_7—C11A_7—C10A_7	0.00 (12)
C6A_2—C7A_2—C8A_2—S2A_2	0.1 (4)	C12A_7—C11A_7—C10A_7—C9A_7	3 (2)
C5A_2—S2A_2—C8A_2—C7A_2	0.4 (3)	C8A_7—C9A_7—C10A_7—C11A_7	−176 (3)
C5A_2—S2A_2—C8A_2—C9A_2	−178.8 (3)	S3A_7—C9A_7—C10A_7—C11A_7	−4 (3)
C7A_2—C8A_2—C9A_2—C10A_2	179.3 (3)	C10C_7—C9C_7—S3C_7—C12C_7	−7.6 (13)
S2A_2—C8A_2—C9A_2—C10A_2	−1.7 (5)	C9C_7—S3C_7—C12C_7—C11C_7	5.3 (10)
C7A_2—C8A_2—C9A_2—S3A_2	−2.2 (5)	S3C_7—C12C_7—C11C_7—C10C_7	−1.4 (18)
S2A_2—C8A_2—C9A_2—S3A_2	176.84 (17)	C12C_7—C11C_7—C10C_7—C9C_7	−4 (2)
C10A_2—C9A_2—S3A_2—C12A_2	0.2 (3)	S3C_7—C9C_7—C10C_7—C11C_7	7.3 (18)
C8A_2—C9A_2—S3A_2—C12A_2	−178.6 (3)	C10D_7—C9D_7—S3D_7—C12D_7	4 (5)
C9A_2—S3A_2—C12A_2—C11A_2	−0.3 (3)	C9D_7—S3D_7—C12D_7—C11D_7	−2 (3)
S3A_2—C12A_2—C11A_2—C10A_2	0.4 (4)	S3D_7—C12D_7—C11D_7—C10D_7	0.00 (14)
C8A_2—C9A_2—C10A_2—C11A_2	178.7 (3)	S3D_7—C9D_7—C10D_7—C11D_7	−4 (5)
S3A_2—C9A_2—C10A_2—C11A_2	0.0 (4)	C12D_7—C11D_7—C10D_7—C9D_7	3 (4)
C12A_2—C11A_2—C10A_2—C9A_2	−0.2 (4)	C4_8—C3_8—C2_8—C1_8	1.5 (4)
C4B_2—C3B_2—C2B_2—C1B_2	0 (8)	C3_8—C2_8—C1_8—S1_8	−0.8 (4)
C3B_2—C2B_2—C1B_2—S1B_2	−3 (7)	C2_8—C1_8—S1_8—C4_8	−0.1 (3)
C2B_2—C1B_2—S1B_2—C4B_2	3 (4)	C2_8—C3_8—C4_8—C5_8	−179.1 (3)
C2B_2—C3B_2—C4B_2—C5B_2	178 (5)	C2_8—C3_8—C4_8—S1_8	−1.6 (3)
C2B_2—C3B_2—C4B_2—S1B_2	2 (6)	C1_8—S1_8—C4_8—C3_8	1.0 (2)
C1B_2—S1B_2—C4B_2—C5B_2	−179 (3)	C1_8—S1_8—C4_8—C5_8	178.7 (3)
C1B_2—S1B_2—C4B_2—C3B_2	−3 (3)	C3_8—C4_8—C5_8—C6_8	−176.5 (3)
C3B_2—C4B_2—C5B_2—C6B_2	−170 (6)	S1_8—C4_8—C5_8—C6_8	6.2 (4)
S1B_2—C4B_2—C5B_2—C6B_2	5 (8)	C3_8—C4_8—C5_8—S2_8	4.6 (4)
C3B_2—C4B_2—C5B_2—S2B_2	5 (7)	S1_8—C4_8—C5_8—S2_8	−172.75 (16)
S1B_2—C4B_2—C5B_2—S2B_2	−179 (3)	C6_8—C5_8—S2_8—C8_8	−0.7 (2)
C6B_2—C5B_2—S2B_2—C8B_2	−8 (5)	C4_8—C5_8—S2_8—C8_8	178.4 (2)
C4B_2—C5B_2—S2B_2—C8B_2	175 (5)	C4_8—C5_8—C6_8—C7_8	−178.2 (3)
C4B_2—C5B_2—C6B_2—C7B_2	−176 (6)	S2_8—C5_8—C6_8—C7_8	0.9 (3)
S2B_2—C5B_2—C6B_2—C7B_2	8 (8)	C5_8—C6_8—C7_8—C8_8	−0.6 (4)
C5B_2—C6B_2—C7B_2—C8B_2	−2 (8)	C6_8—C7_8—C8_8—C9B_8	177.0 (3)
C6B_2—C7B_2—C8B_2—C9B_2	175 (5)	C6_8—C7_8—C8_8—C9A_8	177.0 (3)
C6B_2—C7B_2—C8B_2—S2B_2	−4 (5)	C6_8—C7_8—C8_8—S2_8	0.1 (3)
C5B_2—S2B_2—C8B_2—C7B_2	7 (3)	C5_8—S2_8—C8_8—C7_8	0.4 (2)
C5B_2—S2B_2—C8B_2—C9B_2	−172 (3)	C5_8—S2_8—C8_8—C9B_8	−176.8 (2)
C7B_2—C8B_2—C9B_2—C10B_2	160 (4)	C5_8—S2_8—C8_8—C9A_8	−176.8 (2)
S2B_2—C8B_2—C9B_2—C10B_2	−21 (4)	C7_8—C8_8—C9A_8—C10A_8	177.2 (7)
C7B_2—C8B_2—C9B_2—S3B_2	7 (2)	S2_8—C8_8—C9A_8—C10A_8	−6.1 (8)
S2B_2—C8B_2—C9B_2—S3B_2	−173.7 (17)	C7_8—C8_8—C9A_8—S3A_8	−2.7 (4)
C10B_2—C9B_2—S3B_2—C12B_2	16 (3)	S2_8—C8_8—C9A_8—S3A_8	173.9 (2)
C8B_2—C9B_2—S3B_2—C12B_2	172.9 (16)	C8_8—C9A_8—S3A_8—C12A_8	−177.8 (3)
C9B_2—S3B_2—C12B_2—C11B_2	−6 (3)	C10A_8—C9A_8—S3A_8—C12A_8	2.2 (7)
S3B_2—C12B_2—C11B_2—C10B_2	−6 (5)	C9A_8—S3A_8—C12A_8—C11A_8	−0.8 (6)
C8B_2—C9B_2—C10B_2—C11B_2	−177 (3)	S3A_8—C12A_8—C11A_8—C10A_8	−1.0 (11)
S3B_2—C9B_2—C10B_2—C11B_2	−22 (4)	C12A_8—C11A_8—C10A_8—C9A_8	2.7 (13)
C12B_2—C11B_2—C10B_2—C9B_2	18 (6)	C8_8—C9A_8—C10A_8—C11A_8	176.8 (6)
C4B_3—C3B_3—C2B_3—C1B_3	−0.1 (5)	S3A_8—C9A_8—C10A_8—C11A_8	−3.2 (11)
C3B_3—C2B_3—C1B_3—S1B_3	0.6 (6)	C7_8—C8_8—C9B_8—C10B_8	−5.1 (18)
C2B_3—C1B_3—S1B_3—C4B_3	−0.7 (5)	S2_8—C8_8—C9B_8—C10B_8	171.5 (17)
C2B_3—C3B_3—C4B_3—C5B_3	177.7 (3)	C7_8—C8_8—C9B_8—S3B_8	−179.3 (4)
C2B_3—C3B_3—C4B_3—S1B_3	−0.4 (4)	S2_8—C8_8—C9B_8—S3B_8	−2.6 (5)
C1B_3—S1B_3—C4B_3—C3B_3	0.7 (3)	C8_8—C9B_8—S3B_8—C12B_8	176.9 (8)
C1B_3—S1B_3—C4B_3—C5B_3	−177.6 (4)	C10B_8—C9B_8—S3B_8—C12B_8	2.1 (17)
C3B_3—C4B_3—C5B_3—C6B_3	180.0 (3)	C9B_8—S3B_8—C12B_8—C11B_8	1.2 (19)
S1B_3—C4B_3—C5B_3—C6B_3	−2.0 (5)	S3B_8—C12B_8—C11B_8—C10B_8	−4 (3)
C3B_3—C4B_3—C5B_3—S2B_3	−2.7 (5)	C12B_8—C11B_8—C10B_8—C9B_8	6 (4)
S1B_3—C4B_3—C5B_3—S2B_3	175.34 (19)	C8_8—C9B_8—C10B_8—C11B_8	−179.8 (17)
C6B_3—C5B_3—S2B_3—C8B_3	0.8 (3)	S3B_8—C9B_8—C10B_8—C11B_8	−5 (3)
C4B_3—C5B_3—S2B_3—C8B_3	−177.0 (3)	C5_9—C4A_9—C3A_9—C2A_9	177.8 (6)
C4B_3—C5B_3—C6B_3—C7B_3	176.7 (3)	S1A_9—C4A_9—C3A_9—C2A_9	−2.2 (6)
S2B_3—C5B_3—C6B_3—C7B_3	−0.8 (4)	C4A_9—C3A_9—C2A_9—C1A_9	1.1 (10)
C5B_3—C6B_3—C7B_3—C8B_3	0.4 (4)	C3A_9—C2A_9—C1A_9—S1A_9	0.4 (11)
C6B_3—C7B_3—C8B_3—C9B_3	−177.6 (4)	C2A_9—C1A_9—S1A_9—C4A_9	−1.5 (7)
C6B_3—C7B_3—C8B_3—S2B_3	0.2 (4)	C5_9—C4A_9—S1A_9—C1A_9	−177.9 (3)
C5B_3—S2B_3—C8B_3—C7B_3	−0.6 (3)	C3A_9—C4A_9—S1A_9—C1A_9	2.1 (3)
C5B_3—S2B_3—C8B_3—C9B_3	177.4 (4)	C5_9—C4B_9—C3B_9—C2B_9	−179 (2)
C7B_3—C8B_3—C9B_3—C10B_3	−179.5 (9)	S1B_9—C4B_9—C3B_9—C2B_9	−4 (3)
S2B_3—C8B_3—C9B_3—C10B_3	2.9 (11)	C4B_9—C3B_9—C2B_9—C1B_9	7 (5)
C7B_3—C8B_3—C9B_3—S3B_3	1.5 (8)	C3B_9—C2B_9—C1B_9—S1B_9	−7 (5)
S2B_3—C8B_3—C9B_3—S3B_3	−176.1 (3)	C5_9—C4B_9—S1B_9—C1B_9	175.3 (12)
C10B_3—C9B_3—S3B_3—C12B_3	0.3 (9)	C3B_9—C4B_9—S1B_9—C1B_9	1 (2)
C8B_3—C9B_3—S3B_3—C12B_3	179.4 (5)	C2B_9—C1B_9—S1B_9—C4B_9	3 (3)
C9B_3—S3B_3—C12B_3—C11B_3	0.3 (7)	C3A_9—C4A_9—C5_9—C6_9	177.7 (4)
S3B_3—C12B_3—C11B_3—C10B_3	−0.7 (11)	S1A_9—C4A_9—C5_9—C6_9	−2.3 (4)
C8B_3—C9B_3—C10B_3—C11B_3	−179.8 (7)	C3A_9—C4A_9—C5_9—S2_9	−5.39 (18)
S3B_3—C9B_3—C10B_3—C11B_3	−0.7 (14)	S1A_9—C4A_9—C5_9—S2_9	174.60 (18)
C12B_3—C11B_3—C10B_3—C9B_3	0.9 (14)	C3B_9—C4B_9—C5_9—C6_9	−3.9 (18)
C4A_3—C3A_3—C2A_3—C1A_3	−7 (6)	S1B_9—C4B_9—C5_9—C6_9	−177.9 (4)
C3A_3—C2A_3—C1A_3—S1A_3	10 (8)	C3B_9—C4B_9—C5_9—S2_9	173.0 (17)
C2A_3—C1A_3—S1A_3—C4A_3	−8 (7)	S1B_9—C4B_9—C5_9—S2_9	−1.0 (6)
C2A_3—C3A_3—C4A_3—C5A_3	−178 (3)	C6_9—C5_9—S2_9—C8_9	0.3 (2)
C2A_3—C3A_3—C4A_3—S1A_3	2 (3)	C4A_9—C5_9—S2_9—C8_9	−177.1 (2)
C1A_3—S1A_3—C4A_3—C3A_3	3 (4)	C4B_9—C5_9—S2_9—C8_9	−177.1 (2)
C1A_3—S1A_3—C4A_3—C5A_3	−177 (4)	C4A_9—C5_9—C6_9—C7_9	176.9 (3)
C3A_3—C4A_3—C5A_3—C6A_3	178 (4)	C4B_9—C5_9—C6_9—C7_9	176.9 (3)
S1A_3—C4A_3—C5A_3—C6A_3	−1 (4)	S2_9—C5_9—C6_9—C7_9	−0.3 (3)
C3A_3—C4A_3—C5A_3—S2A_3	−2 (3)	C5_9—C6_9—C7_9—C8_9	0.1 (4)
S1A_3—C4A_3—C5A_3—S2A_3	178 (2)	C6_9—C7_9—C8_9—C9_9	−177.5 (3)
C6A_3—C5A_3—S2A_3—C8A_3	−3 (3)	C6_9—C7_9—C8_9—S2_9	0.2 (3)
C4A_3—C5A_3—S2A_3—C8A_3	177 (2)	C5_9—S2_9—C8_9—C7_9	−0.3 (2)
C4A_3—C5A_3—C6A_3—C7A_3	−175 (3)	C5_9—S2_9—C8_9—C9_9	177.6 (2)
S2A_3—C5A_3—C6A_3—C7A_3	5 (4)	C7_9—C8_9—C9_9—C10_9	−176.3 (3)
C5A_3—C6A_3—C7A_3—C8A_3	−5 (5)	S2_9—C8_9—C9_9—C10_9	6.2 (4)
C6A_3—C7A_3—C8A_3—C9A_3	−177 (5)	C7_9—C8_9—C9_9—S3_9	6.8 (4)
C6A_3—C7A_3—C8A_3—S2A_3	2 (4)	S2_9—C8_9—C9_9—S3_9	−170.70 (16)
C5A_3—S2A_3—C8A_3—C7A_3	1 (3)	C10_9—C9_9—S3_9—C12_9	1.1 (2)
C5A_3—S2A_3—C8A_3—C9A_3	180 (4)	C8_9—C9_9—S3_9—C12_9	178.5 (3)
C7A_3—C8A_3—C9A_3—C10A_3	−172 (5)	C9_9—S3_9—C12_9—C11_9	−0.4 (3)
S2A_3—C8A_3—C9A_3—C10A_3	9 (9)	S3_9—C12_9—C11_9—C10_9	−0.4 (4)
C7A_3—C8A_3—C9A_3—S3A_3	3 (8)	C8_9—C9_9—C10_9—C11_9	−178.7 (3)
S2A_3—C8A_3—C9A_3—S3A_3	−176 (4)	S3_9—C9_9—C10_9—C11_9	−1.5 (3)
C8A_3—C9A_3—S3A_3—C12A_3	−176 (6)	C12_9—C11_9—C10_9—C9_9	1.3 (4)
C10A_3—C9A_3—S3A_3—C12A_3	−1 (6)	C4A_10—C3A_10—C2A_10—C1A_10	−0.4 (6)
C9A_3—S3A_3—C12A_3—C11A_3	1 (5)	C3A_10—C2A_10—C1A_10—S1A_10	0.0 (5)
S3A_3—C12A_3—C11A_3—C10A_3	−2 (6)	C2A_10—C1A_10—S1A_10—C4A_10	0.3 (3)
C12A_3—C11A_3—C10A_3—C9A_3	1 (7)	C2A_10—C3A_10—C4A_10—C5A_10	−178.8 (4)
C8A_3—C9A_3—C10A_3—C11A_3	175 (6)	C2A_10—C3A_10—C4A_10—S1A_10	0.6 (5)
S3A_3—C9A_3—C10A_3—C11A_3	0 (7)	C1A_10—S1A_10—C4A_10—C3A_10	−0.5 (3)
C10C_3—C9C_3—S3C_3—C12C_3	2 (4)	C1A_10—S1A_10—C4A_10—C5A_10	178.9 (3)
C9C_3—S3C_3—C12C_3—C11C_3	−4 (4)	C3A_10—C4A_10—C5A_10—C6A_10	−175.1 (4)
S3C_3—C12C_3—C11C_3—C10C_3	6 (6)	S1A_10—C4A_10—C5A_10—C6A_10	5.6 (5)
C12C_3—C11C_3—C10C_3—C9C_3	−4 (7)	C3A_10—C4A_10—C5A_10—S2A_10	4.8 (6)
S3C_3—C9C_3—C10C_3—C11C_3	1 (6)	S1A_10—C4A_10—C5A_10—S2A_10	−174.51 (19)
C4_4—C3_4—C2_4—C1_4	0.9 (4)	C6A_10—C5A_10—S2A_10—C8A_10	−0.2 (3)
C3_4—C2_4—C1_4—S1_4	−0.3 (4)	C4A_10—C5A_10—S2A_10—C8A_10	179.9 (3)
C2_4—C1_4—S1_4—C4_4	−0.3 (3)	C4A_10—C5A_10—C6A_10—C7A_10	180.0 (3)
C2_4—C3_4—C4_4—C5_4	178.9 (3)	S2A_10—C5A_10—C6A_10—C7A_10	0.1 (4)
C2_4—C3_4—C4_4—S1_4	−1.1 (3)	C5A_10—C6A_10—C7A_10—C8A_10	0.1 (4)
C1_4—S1_4—C4_4—C5_4	−179.2 (3)	C6A_10—C7A_10—C8A_10—C9A_10	178.1 (3)
C1_4—S1_4—C4_4—C3_4	0.8 (2)	C6A_10—C7A_10—C8A_10—S2A_10	−0.2 (4)
C3_4—C4_4—C5_4—C6_4	−177.1 (3)	C5A_10—S2A_10—C8A_10—C7A_10	0.2 (3)
S1_4—C4_4—C5_4—C6_4	2.9 (4)	C5A_10—S2A_10—C8A_10—C9A_10	−178.2 (3)
C3_4—C4_4—C5_4—S2_4	2.1 (4)	C7A_10—C8A_10—C9A_10—C10A_10	175.6 (6)
S1_4—C4_4—C5_4—S2_4	−177.86 (16)	S2A_10—C8A_10—C9A_10—C10A_10	−6.3 (7)
C6_4—C5_4—S2_4—C8_4	−0.7 (2)	C7A_10—C8A_10—C9A_10—S3A_10	−5.6 (5)
C4_4—C5_4—S2_4—C8_4	179.9 (2)	S2A_10—C8A_10—C9A_10—S3A_10	172.59 (19)
C4_4—C5_4—C6_4—C7_4	179.9 (3)	C10A_10—C9A_10—S3A_10—C12A_10	0.8 (5)
S2_4—C5_4—C6_4—C7_4	0.6 (3)	C8A_10—C9A_10—S3A_10—C12A_10	−178.3 (3)
C5_4—C6_4—C7_4—C8_4	−0.1 (4)	C9A_10—S3A_10—C12A_10—C11A_10	−0.9 (5)
C6_4—C7_4—C8_4—C9_4	178.7 (3)	S3A_10—C12A_10—C11A_10—C10A_10	0.9 (8)
C6_4—C7_4—C8_4—S2_4	−0.5 (3)	C8A_10—C9A_10—C10A_10—C11A_10	178.6 (5)
C5_4—S2_4—C8_4—C7_4	0.7 (2)	S3A_10—C9A_10—C10A_10—C11A_10	−0.4 (8)
C5_4—S2_4—C8_4—C9_4	−178.6 (2)	C12A_10—C11A_10—C10A_10—C9A_10	−0.3 (10)
C7_4—C8_4—C9_4—C10_4	179.3 (3)	C10B_10—C9B_10—S3B_10—C12B_10	0.9 (19)
S2_4—C8_4—C9_4—C10_4	−1.6 (4)	C9B_10—S3B_10—C12B_10—C11B_10	−8 (3)
C7_4—C8_4—C9_4—S3_4	−3.7 (4)	S3B_10—C12B_10—C11B_10—C10B_10	13 (5)
S2_4—C8_4—C9_4—S3_4	175.43 (15)	S3B_10—C9B_10—C10B_10—C11B_10	6 (3)
C10_4—C9_4—S3_4—C12_4	−0.7 (2)	C12B_10—C11B_10—C10B_10—C9B_10	−12 (5)
C8_4—C9_4—S3_4—C12_4	−178.2 (2)	C4C_10—C3C_10—C2C_10—C1C_10	−0.01 (19)
C9_4—S3_4—C12_4—C11_4	0.0 (3)	C3C_10—C2C_10—C1C_10—S1C_10	0.01 (14)
S3_4—C12_4—C11_4—C10_4	0.7 (4)	C2C_10—C1C_10—S1C_10—C4C_10	0.00 (9)
C8_4—C9_4—C10_4—C11_4	178.5 (3)	C2C_10—C3C_10—C4C_10—C5C_10	180.00 (14)
S3_4—C9_4—C10_4—C11_4	1.2 (3)	C2C_10—C3C_10—C4C_10—S1C_10	0.01 (17)
C12_4—C11_4—C10_4—C9_4	−1.2 (4)	C1C_10—S1C_10—C4C_10—C3C_10	0.00 (11)
C4_5—C3_5—C2_5—C1_5	−1.2 (4)	C1C_10—S1C_10—C4C_10—C5C_10	180.00 (10)
C3_5—C2_5—C1_5—S1_5	0.7 (4)	C3C_10—C4C_10—C5C_10—C6C_10	173 (3)
C2_5—C1_5—S1_5—C4_5	0.0 (3)	S1C_10—C4C_10—C5C_10—C6C_10	−7 (3)
C2_5—C3_5—C4_5—C5_5	177.9 (3)	C3C_10—C4C_10—C5C_10—S2C_10	10 (2)
C2_5—C3_5—C4_5—S1_5	1.2 (3)	S1C_10—C4C_10—C5C_10—S2C_10	−170 (2)
C1_5—S1_5—C4_5—C3_5	−0.7 (2)	C6C_10—C5C_10—S2C_10—C8C_10	1 (3)
C1_5—S1_5—C4_5—C5_5	−177.7 (3)	C4C_10—C5C_10—S2C_10—C8C_10	167.3 (18)
C3_5—C4_5—C5_5—C6_5	179.9 (3)	C4C_10—C5C_10—C6C_10—C7C_10	−167 (3)
S1_5—C4_5—C5_5—C6_5	−3.7 (4)	S2C_10—C5C_10—C6C_10—C7C_10	−2 (5)
C3_5—C4_5—C5_5—S2_5	−1.9 (4)	C5C_10—C6C_10—C7C_10—C8C_10	3 (6)
S1_5—C4_5—C5_5—S2_5	174.50 (16)	C6C_10—C7C_10—C8C_10—C9C_10	−174 (3)
C6_5—C5_5—S2_5—C8_5	1.0 (2)	C6C_10—C7C_10—C8C_10—S2C_10	−2 (5)
C4_5—C5_5—S2_5—C8_5	−177.5 (2)	C5C_10—S2C_10—C8C_10—C7C_10	0 (3)
C4_5—C5_5—C6_5—C7_5	177.7 (3)	C5C_10—S2C_10—C8C_10—C9C_10	173 (2)
S2_5—C5_5—C6_5—C7_5	−0.7 (3)	C7C_10—C8C_10—C9C_10—C10C_10	176 (4)
C5_5—C6_5—C7_5—C8_5	−0.2 (4)	S2C_10—C8C_10—C9C_10—C10C_10	4 (2)
C6_5—C7_5—C8_5—C9B_5	−178.5 (3)	C7C_10—C8C_10—C9C_10—S3C_10	−4 (4)
C6_5—C7_5—C8_5—C9A_5	−178.5 (3)	S2C_10—C8C_10—C9C_10—S3C_10	−176 (2)
C6_5—C7_5—C8_5—S2_5	0.9 (3)	C10C_10—C9C_10—S3C_10—C12C_10	1 (3)
C5_5—S2_5—C8_5—C7_5	−1.1 (2)	C8C_10—C9C_10—S3C_10—C12C_10	−179 (3)
C5_5—S2_5—C8_5—C9B_5	178.4 (2)	C9C_10—S3C_10—C12C_10—C11C_10	−2 (4)
C5_5—S2_5—C8_5—C9A_5	178.4 (2)	S3C_10—C12C_10—C11C_10—C10C_10	3 (5)
C7_5—C8_5—C9A_5—C10A_5	−177.9 (7)	C8C_10—C9C_10—C10C_10—C11C_10	−179.99 (15)
S2_5—C8_5—C9A_5—C10A_5	2.7 (8)	S3C_10—C9C_10—C10C_10—C11C_10	0.0 (2)
C7_5—C8_5—C9A_5—S3A_5	3.1 (5)	C12C_10—C11C_10—C10C_10—C9C_10	−2 (4)
S2_5—C8_5—C9A_5—S3A_5	−176.3 (2)	C4_11—C3_11—C2_11—C1_11	−4.4 (13)
C8_5—C9A_5—S3A_5—C12A_5	178.7 (3)	C3_11—C2_11—C1_11—S1_11	8.2 (15)
C10A_5—C9A_5—S3A_5—C12A_5	−0.5 (6)	C2_11—C1_11—S1_11—C4_11	−7.5 (13)
C9A_5—S3A_5—C12A_5—C11A_5	0.5 (5)	C2_11—C3_11—C4_11—C5_11	−179.4 (11)
S3A_5—C12A_5—C11A_5—C10A_5	−0.3 (10)	C2_11—C3_11—C4_11—S1_11	−1.3 (11)
C12A_5—C11A_5—C10A_5—C9A_5	0.0 (13)	C1_11—S1_11—C4_11—C3_11	4.9 (11)
C8_5—C9A_5—C10A_5—C11A_5	−178.7 (6)	C1_11—S1_11—C4_11—C5_11	−176.8 (11)
S3A_5—C9A_5—C10A_5—C11A_5	0.4 (11)	C3_11—C4_11—C5_11—C6_11	−179.7 (10)
C7_5—C8_5—C9B_5—C10B_5	3 (2)	S1_11—C4_11—C5_11—C6_11	2.3 (16)
S2_5—C8_5—C9B_5—C10B_5	−176 (2)	C3_11—C4_11—C5_11—S2_11	−3.2 (17)
C7_5—C8_5—C9B_5—S3B_5	−178.2 (5)	S1_11—C4_11—C5_11—S2_11	178.8 (6)
S2_5—C8_5—C9B_5—S3B_5	2.4 (6)	C6_11—C5_11—S2_11—C8_11	1.5 (8)
C8_5—C9B_5—S3B_5—C12B_5	−180.0 (9)	C4_11—C5_11—S2_11—C8_11	−175.6 (8)
C10B_5—C9B_5—S3B_5—C12B_5	−1 (2)	C4_11—C5_11—C6_11—C7_11	175.3 (10)
C9B_5—S3B_5—C12B_5—C11B_5	−1 (2)	S2_11—C5_11—C6_11—C7_11	−1.4 (9)
S3B_5—C12B_5—C11B_5—C10B_5	3 (3)	C5_11—C6_11—C7_11—C8_11	0.6 (10)
C12B_5—C11B_5—C10B_5—C9B_5	−4 (4)	C6_11—C7_11—C8_11—C9_11	179.2 (10)
C8_5—C9B_5—C10B_5—C11B_5	−178 (2)	C6_11—C7_11—C8_11—S2_11	0.5 (9)
S3B_5—C9B_5—C10B_5—C11B_5	3 (4)	C5_11—S2_11—C8_11—C7_11	−1.1 (8)
C4_6—C3_6—C2_6—C1_6	0.5 (4)	C5_11—S2_11—C8_11—C9_11	−180.0 (8)
C3_6—C2_6—C1_6—S1_6	0.2 (4)	C7_11—C8_11—C9_11—C10_11	−176.9 (10)
C2_6—C1_6—S1_6—C4_6	−0.6 (3)	S2_11—C8_11—C9_11—C10_11	1.7 (17)
C2_6—C3_6—C4_6—C5_6	178.8 (3)	C7_11—C8_11—C9_11—S3_11	−6.2 (17)
C2_6—C3_6—C4_6—S1_6	−0.9 (3)	S2_11—C8_11—C9_11—S3_11	172.3 (6)
C1_6—S1_6—C4_6—C3_6	0.8 (2)	C10_11—C9_11—S3_11—C12_11	−4.8 (12)
C1_6—S1_6—C4_6—C5_6	−178.8 (3)	C8_11—C9_11—S3_11—C12_11	−176.8 (13)
C3_6—C4_6—C5_6—C6_6	−175.7 (3)	C9_11—S3_11—C12_11—C11_11	5.5 (16)
S1_6—C4_6—C5_6—C6_6	3.9 (4)	S3_11—C12_11—C11_11—C10_11	−5 (2)
C3_6—C4_6—C5_6—S2_6	3.2 (4)	C8_11—C9_11—C10_11—C11_11	174.3 (11)
S1_6—C4_6—C5_6—S2_6	−177.13 (16)	S3_11—C9_11—C10_11—C11_11	2.9 (12)
C6_6—C5_6—S2_6—C8_6	−1.0 (2)	C12_11—C11_11—C10_11—C9_11	1.2 (17)
C4_6—C5_6—S2_6—C8_6	179.8 (2)

Funding information

Financial support was provided by the Austrian Science Fund (grant No. P25887) and Belgian National Funds for Scientific Research (FNRS PDR T.0058.14). GS ackowledges postdoctoral fellowship support from the Leverhulme Trust (Early Career Fellowship supported by the Isaac Newton Trust). The authors thank the Elettra synchrotron in Trieste, Italy, for allocation of beamtime on the XRD1 beamline.

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