3,3,4,4,5,5-Hexa-fluoro-1,2-bis-[5-(2-fluoro-4'-undecyl-oxybiphenyl-4-yl)-2-methyl-3-thien-yl]cyclo-pentene.

The title compound, C(61)H(68)F(8)O(2)S(2), is a photochromic liquid crystal based on diaryl-ethene as photoswitchable unit. The F atoms connected to the benzene rings are disordered over two positions; the site-occupation factors refined to 0.830 (3)/0.170 (3). The mol-ecule adopts a photo-active anti-parallel conformation and the distance between the two reactive C atoms of the thio-phene rings is 3.448 (3) Å. The dihedral angles between the central cyclo-pentene ring and the adjacent thio-phene rings are 43.56 (3) and 48.58 (3)°. These structural elements exhibit a suitable geometry for photochromic behaviour in the crystalline state.

Related literature

For general background, see: Irie (2000 ▶); Tian & Yang (2004 ▶); Tian & Wang (2007 ▶); Frigoli et al. (2004 ▶). For related literature, see: Morimoto & Irie (2005 ▶); Kobatake et al. (2007 ▶).

Experimental

Crystal data

C61H68F8O2S2

M = 1049.27

Triclinic,

a = 10.2324 (15) Å

b = 10.9626 (16) Å

c = 24.468 (4) Å

α = 77.083 (7)°

β = 85.576 (10)°

γ = 89.924 (7)°

V = 2666.9 (7) Å3

Z = 2

Mo Kα radiation

μ = 0.17 mm−1

T = 100 (2) K

0.30 × 0.10 × 0.06 mm

Data collection

Bruker Kappa APEXII CCD diffractometer

Absorption correction: multi-scan (SADABS; Bruker, 2004 ▶) T min = 0.950, T max = 0.990

66708 measured reflections

15658 independent reflections

13169 reflections with I > 2σ(I)

R int = 0.030

Refinement

R[F 2 > 2σ(F 2)] = 0.049

wR(F 2) = 0.156

S = 1.05

15658 reflections

682 parameters

2 restraints

H-atom parameters constrained

Δρmax = 2.07 e Å−3

Δρmin = −0.76 e Å−3

Data collection: APEX2 (Bruker, 2004 ▶); cell refinement: APEX2; data reduction: SAINT (Bruker, 2004 ▶); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 ▶); molecular graphics: SHELXTL (Sheldrick, 2008 ▶; software used to prepare material for publication: SHELXTL.

Crystal structure: contains datablocks I, global. DOI: 10.1107/S1600536808010635/hk2453sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S1600536808010635/hk2453Isup2.hkl

Additional supplementary materials: crystallographic information; 3D view; checkCIF report

Enhanced figure: interactive version of Fig. 2

C61H68F8O2S2	Z = 2
Mr = 1049.27	F000 = 1108
Triclinic, P1	Dx = 1.307 Mg m−3
Hall symbol: -P 1	Melting point: 372.8 K
a = 10.2324 (15) Å	Mo Kα radiation λ = 0.71073 Å
b = 10.9626 (16) Å	Cell parameters from 9287 reflections
c = 24.468 (4) Å	θ = 2.5–30.1º
α = 77.083 (7)º	µ = 0.17 mm−1
β = 85.576 (10)º	T = 100 (2) K
γ = 89.924 (7)º	Needle, light blue
V = 2666.9 (7) Å3	0.30 × 0.10 × 0.06 mm

Bruker Kappa APEXII CCD diffractometer	15658 independent reflections
Radiation source: fine-focus sealed tube	13169 reflections with I > 2σ(I)
Monochromator: graphite	Rint = 0.030
Detector resolution: 512x512 pixels mm-1	θmax = 30.1º
T = 100(2) K	θmin = 0.9º
φ and ω scans	h = −14→14
Absorption correction: multi-scan(SADABS; Bruker, 2004)	k = −15→15
Tmin = 0.950, Tmax = 0.990	l = −34→34
66708 measured reflections

Refinement on F2	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.049	H-atom parameters constrained
wR(F2) = 0.156	w = 1/[σ2(Fo2) + (0.0897P)2 + 1.5953P] where P = (Fo2 + 2Fc2)/3
S = 1.05	(Δ/σ)max = 0.001
15658 reflections	Δρmax = 2.07 e Å−3
682 parameters	Δρmin = −0.76 e Å−3
2 restraints	Extinction correction: none
Primary atom site location: structure-invariant direct methods

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

Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > 2sigma(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

	x	y	z	Uiso*/Ueq	Occ. (<1)
S1A	0.26666 (4)	0.32993 (3)	0.130497 (14)	0.01950 (9)
S1B	0.36216 (4)	0.54474 (3)	−0.097570 (15)	0.01946 (9)
F1A	0.09780 (15)	−0.07874 (14)	−0.02856 (6)	0.0572 (4)
F2A	0.17004 (15)	−0.06215 (11)	0.06498 (5)	0.0484 (3)
F3A	0.37487 (13)	−0.06276 (10)	0.03551 (5)	0.0424 (3)
F1B	0.29892 (17)	−0.12047 (13)	−0.05048 (6)	0.0576 (4)
F2B	0.33540 (19)	0.09210 (13)	−0.11450 (6)	0.0696 (5)
F3B	0.12612 (17)	0.11540 (11)	−0.10413 (6)	0.0586 (4)
C1A	0.22190 (18)	−0.03564 (15)	−0.03392 (7)	0.0274 (3)
C2A	0.25788 (17)	−0.00932 (14)	0.02232 (7)	0.0245 (3)
C3A	0.26556 (14)	0.13067 (13)	0.01336 (6)	0.0180 (3)
C4A	0.28225 (14)	0.18778 (13)	0.06092 (6)	0.0179 (3)
C5A	0.21719 (14)	0.29210 (14)	0.07076 (6)	0.0189 (3)
C6A	0.36934 (14)	0.13842 (13)	0.10326 (6)	0.0185 (3)
H6A	0.4202	0.0660	0.1030	0.022*
C7A	0.37236 (14)	0.20524 (13)	0.14403 (6)	0.0176 (3)
C8A	0.44329 (14)	0.17614 (14)	0.19500 (6)	0.0174 (3)
C9A	0.52927 (16)	0.07574 (17)	0.20384 (6)	0.0257 (3)
H9A	0.5461	0.0300	0.1754	0.031*
C10A	0.59008 (15)	0.04217 (16)	0.25338 (6)	0.0237 (3)
H10A	0.6466	−0.0276	0.2582	0.028*	0.830 (3)
F5A	0.6357 (6)	−0.0878 (5)	0.2634 (2)	0.0272 (16)	0.170 (3)
C11A	0.57218 (14)	0.10607 (13)	0.29668 (6)	0.0173 (3)
C12A	0.48413 (16)	0.20477 (13)	0.28672 (6)	0.0204 (3)
H12A	0.4664	0.2498	0.3154	0.024*	0.170 (3)
F4A	0.45068 (12)	0.26923 (11)	0.32778 (5)	0.0257 (3)	0.830 (3)
C13A	0.42129 (16)	0.24093 (13)	0.23775 (6)	0.0206 (3)
H13A	0.3634	0.3096	0.2333	0.025*
C14A	0.64219 (14)	0.06645 (13)	0.34849 (6)	0.0165 (2)
C15A	0.76122 (14)	0.00391 (14)	0.34597 (6)	0.0182 (3)
H15A	0.7986	−0.0056	0.3104	0.022*
C16A	0.82662 (14)	−0.04480 (13)	0.39369 (6)	0.0170 (3)
H16A	0.9063	−0.0882	0.3907	0.020*
C17A	0.77412 (13)	−0.02928 (12)	0.44576 (6)	0.0155 (2)
C18A	0.65849 (14)	0.03770 (13)	0.44916 (6)	0.0171 (3)
H18A	0.6242	0.0512	0.4845	0.021*
C19A	0.59345 (14)	0.08458 (13)	0.40136 (6)	0.0172 (3)
H19A	0.5148	0.1296	0.4044	0.021*
O20A	0.82961 (10)	−0.07467 (10)	0.49529 (4)	0.0181 (2)
C21A	0.94176 (14)	−0.15368 (13)	0.49318 (6)	0.0168 (2)
H21A	1.0154	−0.1060	0.4692	0.020*
H21B	0.9195	−0.2258	0.4772	0.020*
C22A	0.97981 (14)	−0.19882 (13)	0.55275 (6)	0.0167 (2)
H22A	0.9043	−0.2444	0.5762	0.020*
H22B	1.0000	−0.1254	0.5681	0.020*
C23A	1.09815 (14)	−0.28464 (13)	0.55689 (6)	0.0176 (3)
H23A	1.0773	−0.3598	0.5429	0.021*
H23B	1.1733	−0.2403	0.5327	0.021*
C24A	1.13636 (14)	−0.32495 (13)	0.61733 (6)	0.0170 (2)
H24A	1.0599	−0.3674	0.6413	0.020*
H24B	1.1571	−0.2492	0.6309	0.020*
C25A	1.25329 (14)	−0.41233 (14)	0.62483 (6)	0.0187 (3)
H25A	1.2339	−0.4880	0.6109	0.022*
H25B	1.3310	−0.3696	0.6020	0.022*
C26A	1.28462 (14)	−0.45134 (14)	0.68623 (6)	0.0190 (3)
H26A	1.2073	−0.4959	0.7086	0.023*
H26B	1.3001	−0.3750	0.7003	0.023*
C27A	1.40379 (16)	−0.53541 (16)	0.69600 (6)	0.0236 (3)
H27A	1.3857	−0.6149	0.6850	0.028*
H27B	1.4799	−0.4939	0.6715	0.028*
C28A	1.43891 (15)	−0.56448 (16)	0.75704 (6)	0.0241 (3)
H28A	1.4302	−0.4871	0.7715	0.029*
H28B	1.3748	−0.6268	0.7797	0.029*
C29A	1.57607 (19)	−0.6145 (2)	0.76576 (8)	0.0346 (4)
H29A	1.6405	−0.5528	0.7429	0.041*
H29B	1.5848	−0.6926	0.7520	0.041*
C30A	1.6090 (2)	−0.6412 (2)	0.82714 (8)	0.0358 (4)
H30A	1.5893	−0.5660	0.8422	0.043*
H30B	1.5512	−0.7102	0.8490	0.043*
C31A	1.7497 (2)	−0.6764 (2)	0.83619 (9)	0.0418 (5)
H31A	1.7675	−0.7562	0.8256	0.063*
H31B	1.7647	−0.6846	0.8759	0.063*
H31C	1.8082	−0.6111	0.8130	0.063*
C32A	0.11312 (16)	0.36790 (16)	0.03948 (6)	0.0242 (3)
H32A	0.1541	0.4384	0.0116	0.036*
H32B	0.0530	0.3997	0.0660	0.036*
H32C	0.0642	0.3151	0.0204	0.036*
C2B	0.23353 (19)	0.09292 (15)	−0.07575 (7)	0.0270 (3)
C3B	0.25741 (14)	0.18662 (13)	−0.04149 (6)	0.0177 (3)
C4B	0.27481 (14)	0.31989 (13)	−0.06856 (5)	0.0166 (3)
C5B	0.37792 (14)	0.39256 (13)	−0.06085 (6)	0.0175 (3)
C6B	0.18441 (14)	0.38799 (13)	−0.10536 (6)	0.0172 (3)
H6B	0.1092	0.3508	−0.1158	0.021*
C7B	0.21740 (14)	0.51230 (13)	−0.12398 (6)	0.0172 (3)
C8B	0.14597 (14)	0.61043 (13)	−0.16030 (6)	0.0172 (3)
C9B	0.16133 (15)	0.73655 (14)	−0.15960 (6)	0.0221 (3)
H9B	0.2222	0.7607	−0.1364	0.026*
C10B	0.08821 (15)	0.82686 (14)	−0.19256 (7)	0.0215 (3)
H10B	0.1002	0.9120	−0.1912	0.026*	0.790 (3)
F5B	0.1051 (5)	0.9398 (4)	−0.1872 (2)	0.0331 (15)	0.210 (3)
C11B	−0.00246 (14)	0.79714 (13)	−0.22761 (6)	0.0165 (2)
C12B	−0.01302 (14)	0.67084 (13)	−0.22799 (6)	0.0167 (3)
H12B	−0.0723	0.6469	−0.2519	0.020*	0.210 (3)
F4B	−0.10195 (11)	0.63417 (10)	−0.25907 (5)	0.0214 (3)	0.790 (3)
C13B	0.05760 (14)	0.57843 (13)	−0.19565 (6)	0.0174 (3)
H13B	0.0461	0.4935	−0.1974	0.021*
C14B	−0.08765 (13)	0.89257 (13)	−0.25938 (6)	0.0161 (2)
C15B	−0.15027 (14)	0.98035 (13)	−0.23334 (6)	0.0176 (3)
H15B	−0.1345	0.9813	−0.1957	0.021*
C16B	−0.23517 (14)	1.06622 (13)	−0.26184 (6)	0.0185 (3)
H16B	−0.2782	1.1244	−0.2434	0.022*
C17B	−0.25764 (14)	1.06759 (13)	−0.31750 (6)	0.0169 (3)
C18B	−0.19397 (14)	0.98259 (13)	−0.34459 (6)	0.0182 (3)
H18B	−0.2069	0.9841	−0.3828	0.022*
C19B	−0.11097 (14)	0.89513 (13)	−0.31500 (6)	0.0183 (3)
H19B	−0.0693	0.8358	−0.3332	0.022*
O20B	−0.34398 (11)	1.15515 (10)	−0.34106 (4)	0.0201 (2)
C21B	−0.36989 (14)	1.16370 (13)	−0.39837 (6)	0.0181 (3)
H21C	−0.3933	1.0802	−0.4042	0.022*
H21D	−0.2915	1.1962	−0.4237	0.022*
C22B	−0.48311 (14)	1.25237 (13)	−0.41046 (6)	0.0182 (3)
H22C	−0.4615	1.3320	−0.4003	0.022*
H22D	−0.5619	1.2155	−0.3864	0.022*
C23B	−0.51473 (14)	1.27997 (13)	−0.47178 (6)	0.0177 (3)
H23C	−0.5354	1.2004	−0.4823	0.021*
H23D	−0.4367	1.3184	−0.4959	0.021*
C24B	−0.63045 (14)	1.36794 (13)	−0.48255 (6)	0.0175 (3)
H24C	−0.7083	1.3286	−0.4586	0.021*
H24D	−0.6100	1.4465	−0.4711	0.021*
C25B	−0.66411 (14)	1.39987 (13)	−0.54375 (6)	0.0184 (3)
H25C	−0.6875	1.3217	−0.5549	0.022*
H25D	−0.5857	1.4371	−0.5679	0.022*
C26B	−0.77763 (14)	1.49103 (13)	−0.55398 (6)	0.0180 (3)
H26C	−0.8571	1.4519	−0.5312	0.022*
H26D	−0.7560	1.5673	−0.5410	0.022*
C27B	−0.80802 (14)	1.52863 (13)	−0.61557 (6)	0.0186 (3)
H27C	−0.8288	1.4522	−0.6286	0.022*
H27D	−0.7287	1.5683	−0.6383	0.022*
C28B	−0.92223 (14)	1.61898 (13)	−0.62599 (6)	0.0182 (3)
H28C	−1.0007	1.5813	−0.6019	0.022*
H28D	−0.8997	1.6975	−0.6149	0.022*
C29B	−0.95494 (15)	1.64984 (13)	−0.68731 (6)	0.0185 (3)
H29C	−0.9823	1.5718	−0.6975	0.022*
H29D	−0.8748	1.6823	−0.7114	0.022*
C30B	−1.06341 (15)	1.74599 (14)	−0.69963 (6)	0.0206 (3)
H30C	−1.1428	1.7152	−0.6746	0.025*
H30D	−1.0348	1.8254	−0.6910	0.025*
C31B	−1.09804 (17)	1.77157 (15)	−0.76061 (7)	0.0256 (3)
H31D	−1.0197	1.8015	−0.7856	0.038*
H31E	−1.1658	1.8354	−0.7665	0.038*
H31F	−1.1309	1.6942	−0.7689	0.038*
C32B	0.49542 (15)	0.35625 (14)	−0.02802 (6)	0.0215 (3)
H32D	0.4769	0.3679	0.0104	0.032*
H32E	0.5708	0.4089	−0.0462	0.032*
H32F	0.5153	0.2682	−0.0268	0.032*

	U11	U22	U33	U12	U13	U23
S1A	0.02037 (17)	0.02434 (17)	0.01362 (15)	0.00758 (13)	−0.00211 (12)	−0.00369 (12)
S1B	0.01891 (17)	0.01874 (16)	0.01937 (16)	0.00367 (12)	−0.00647 (12)	0.00022 (12)
F1A	0.0544 (8)	0.0580 (8)	0.0514 (8)	−0.0252 (7)	−0.0263 (7)	0.0115 (6)
F2A	0.0741 (9)	0.0307 (6)	0.0353 (6)	−0.0165 (6)	0.0131 (6)	−0.0021 (5)
F3A	0.0556 (7)	0.0267 (5)	0.0529 (7)	0.0245 (5)	−0.0357 (6)	−0.0153 (5)
F1B	0.0931 (11)	0.0451 (7)	0.0451 (7)	0.0445 (8)	−0.0282 (7)	−0.0250 (6)
F2B	0.1148 (14)	0.0413 (7)	0.0533 (8)	−0.0194 (8)	0.0472 (9)	−0.0302 (6)
F3B	0.0945 (11)	0.0276 (6)	0.0606 (8)	0.0042 (6)	−0.0611 (8)	−0.0060 (5)
C1A	0.0342 (9)	0.0187 (7)	0.0315 (8)	0.0055 (6)	−0.0124 (7)	−0.0070 (6)
C2A	0.0314 (8)	0.0183 (6)	0.0227 (7)	0.0048 (6)	−0.0072 (6)	−0.0006 (5)
C3A	0.0196 (6)	0.0172 (6)	0.0168 (6)	0.0059 (5)	−0.0044 (5)	−0.0020 (5)
C4A	0.0197 (6)	0.0197 (6)	0.0124 (6)	0.0046 (5)	−0.0030 (5)	0.0006 (5)
C5A	0.0188 (6)	0.0237 (7)	0.0127 (6)	0.0059 (5)	−0.0021 (5)	−0.0009 (5)
C6A	0.0201 (6)	0.0196 (6)	0.0144 (6)	0.0052 (5)	−0.0041 (5)	0.0003 (5)
C7A	0.0159 (6)	0.0208 (6)	0.0139 (6)	0.0033 (5)	−0.0017 (5)	0.0008 (5)
C8A	0.0146 (6)	0.0217 (6)	0.0143 (6)	0.0007 (5)	−0.0019 (5)	−0.0001 (5)
C9A	0.0257 (8)	0.0368 (8)	0.0166 (6)	0.0147 (6)	−0.0060 (6)	−0.0091 (6)
C10A	0.0217 (7)	0.0325 (8)	0.0180 (6)	0.0135 (6)	−0.0058 (5)	−0.0062 (6)
F5A	0.034 (3)	0.023 (3)	0.030 (3)	0.018 (2)	−0.019 (2)	−0.011 (2)
C11A	0.0148 (6)	0.0200 (6)	0.0156 (6)	−0.0008 (5)	−0.0034 (5)	−0.0002 (5)
C12A	0.0268 (7)	0.0165 (6)	0.0192 (6)	0.0022 (5)	−0.0075 (5)	−0.0048 (5)
F4A	0.0337 (7)	0.0251 (6)	0.0229 (6)	0.0124 (5)	−0.0112 (5)	−0.0126 (4)
C13A	0.0258 (7)	0.0164 (6)	0.0200 (6)	0.0033 (5)	−0.0088 (5)	−0.0024 (5)
C14A	0.0154 (6)	0.0165 (6)	0.0167 (6)	−0.0012 (5)	−0.0044 (5)	−0.0005 (5)
C15A	0.0156 (6)	0.0236 (6)	0.0146 (6)	0.0011 (5)	−0.0024 (5)	−0.0021 (5)
C16A	0.0148 (6)	0.0201 (6)	0.0156 (6)	0.0022 (5)	−0.0030 (5)	−0.0020 (5)
C17A	0.0151 (6)	0.0156 (6)	0.0150 (6)	−0.0005 (5)	−0.0046 (5)	−0.0007 (4)
C18A	0.0160 (6)	0.0180 (6)	0.0169 (6)	0.0005 (5)	−0.0017 (5)	−0.0028 (5)
C19A	0.0147 (6)	0.0171 (6)	0.0192 (6)	0.0007 (5)	−0.0035 (5)	−0.0019 (5)
O20A	0.0182 (5)	0.0216 (5)	0.0140 (4)	0.0049 (4)	−0.0047 (4)	−0.0016 (4)
C21A	0.0167 (6)	0.0174 (6)	0.0160 (6)	0.0027 (5)	−0.0041 (5)	−0.0020 (5)
C22A	0.0169 (6)	0.0172 (6)	0.0151 (6)	0.0009 (5)	−0.0040 (5)	−0.0006 (5)
C23A	0.0179 (6)	0.0179 (6)	0.0166 (6)	0.0017 (5)	−0.0040 (5)	−0.0023 (5)
C24A	0.0160 (6)	0.0187 (6)	0.0159 (6)	0.0025 (5)	−0.0037 (5)	−0.0024 (5)
C25A	0.0178 (6)	0.0205 (6)	0.0176 (6)	0.0043 (5)	−0.0027 (5)	−0.0033 (5)
C26A	0.0173 (6)	0.0216 (6)	0.0175 (6)	0.0047 (5)	−0.0028 (5)	−0.0030 (5)
C27A	0.0217 (7)	0.0314 (8)	0.0176 (6)	0.0118 (6)	−0.0048 (5)	−0.0042 (6)
C28A	0.0187 (7)	0.0342 (8)	0.0184 (6)	0.0087 (6)	−0.0040 (5)	−0.0026 (6)
C29A	0.0329 (9)	0.0446 (10)	0.0266 (8)	0.0156 (8)	−0.0069 (7)	−0.0072 (7)
C30A	0.0392 (10)	0.0419 (10)	0.0244 (8)	0.0086 (8)	−0.0034 (7)	−0.0032 (7)
C31A	0.0403 (11)	0.0533 (12)	0.0333 (10)	0.0103 (9)	−0.0107 (8)	−0.0103 (9)
C32A	0.0245 (7)	0.0315 (8)	0.0166 (6)	0.0146 (6)	−0.0045 (5)	−0.0046 (6)
C2B	0.0416 (9)	0.0225 (7)	0.0182 (7)	0.0036 (6)	−0.0067 (6)	−0.0059 (5)
C3B	0.0199 (6)	0.0182 (6)	0.0154 (6)	0.0059 (5)	−0.0039 (5)	−0.0036 (5)
C4B	0.0198 (6)	0.0180 (6)	0.0118 (5)	0.0072 (5)	−0.0032 (5)	−0.0025 (4)
C5B	0.0196 (6)	0.0186 (6)	0.0139 (6)	0.0067 (5)	−0.0031 (5)	−0.0019 (5)
C6B	0.0184 (6)	0.0199 (6)	0.0131 (5)	0.0053 (5)	−0.0045 (5)	−0.0021 (5)
C7B	0.0174 (6)	0.0197 (6)	0.0139 (6)	0.0053 (5)	−0.0042 (5)	−0.0017 (5)
C8B	0.0168 (6)	0.0194 (6)	0.0135 (6)	0.0055 (5)	−0.0027 (5)	0.0007 (5)
C9B	0.0220 (7)	0.0207 (6)	0.0228 (7)	0.0021 (5)	−0.0109 (5)	−0.0001 (5)
C10B	0.0214 (7)	0.0171 (6)	0.0245 (7)	0.0017 (5)	−0.0083 (5)	0.0007 (5)
F5B	0.035 (3)	0.013 (2)	0.052 (3)	0.0023 (17)	−0.022 (2)	−0.0014 (19)
C11B	0.0154 (6)	0.0173 (6)	0.0147 (6)	0.0029 (5)	−0.0020 (5)	0.0015 (5)
C12B	0.0162 (6)	0.0201 (6)	0.0136 (5)	0.0049 (5)	−0.0037 (5)	−0.0027 (5)
F4B	0.0238 (6)	0.0208 (6)	0.0222 (6)	0.0055 (4)	−0.0122 (4)	−0.0069 (4)
C13B	0.0185 (6)	0.0176 (6)	0.0157 (6)	0.0057 (5)	−0.0031 (5)	−0.0025 (5)
C14B	0.0143 (6)	0.0162 (6)	0.0155 (6)	0.0018 (5)	−0.0026 (5)	0.0018 (5)
C15B	0.0193 (6)	0.0158 (6)	0.0167 (6)	0.0010 (5)	−0.0049 (5)	−0.0003 (5)
C16B	0.0202 (6)	0.0142 (6)	0.0209 (6)	0.0030 (5)	−0.0048 (5)	−0.0022 (5)
C17B	0.0149 (6)	0.0143 (6)	0.0195 (6)	0.0014 (5)	−0.0050 (5)	0.0016 (5)
C18B	0.0165 (6)	0.0201 (6)	0.0157 (6)	0.0033 (5)	−0.0024 (5)	0.0011 (5)
C19B	0.0168 (6)	0.0204 (6)	0.0156 (6)	0.0048 (5)	−0.0008 (5)	0.0004 (5)
O20B	0.0224 (5)	0.0175 (5)	0.0195 (5)	0.0068 (4)	−0.0081 (4)	−0.0003 (4)
C21B	0.0175 (6)	0.0166 (6)	0.0194 (6)	0.0020 (5)	−0.0071 (5)	−0.0005 (5)
C22B	0.0165 (6)	0.0167 (6)	0.0200 (6)	0.0032 (5)	−0.0064 (5)	0.0007 (5)
C23B	0.0166 (6)	0.0153 (6)	0.0206 (6)	0.0028 (5)	−0.0065 (5)	−0.0011 (5)
C24B	0.0158 (6)	0.0162 (6)	0.0198 (6)	0.0029 (5)	−0.0063 (5)	−0.0008 (5)
C25B	0.0170 (6)	0.0174 (6)	0.0204 (6)	0.0029 (5)	−0.0068 (5)	−0.0014 (5)
C26B	0.0165 (6)	0.0171 (6)	0.0195 (6)	0.0018 (5)	−0.0061 (5)	−0.0005 (5)
C27B	0.0177 (6)	0.0176 (6)	0.0199 (6)	0.0029 (5)	−0.0073 (5)	−0.0010 (5)
C28B	0.0179 (6)	0.0181 (6)	0.0181 (6)	0.0029 (5)	−0.0065 (5)	−0.0014 (5)
C29B	0.0210 (7)	0.0153 (6)	0.0194 (6)	0.0030 (5)	−0.0077 (5)	−0.0019 (5)
C30B	0.0219 (7)	0.0192 (6)	0.0204 (6)	0.0047 (5)	−0.0082 (5)	−0.0016 (5)
C31B	0.0314 (8)	0.0222 (7)	0.0237 (7)	0.0061 (6)	−0.0138 (6)	−0.0022 (6)
C32B	0.0212 (7)	0.0218 (7)	0.0214 (7)	0.0068 (5)	−0.0080 (5)	−0.0028 (5)

S1A—C5A	1.7176 (15)	C31A—H31A	0.9800
S1A—C7A	1.7311 (14)	C31A—H31B	0.9800
S1B—C5B	1.7228 (14)	C31A—H31C	0.9800
S1B—C7B	1.7292 (15)	C32A—H32A	0.9800
F1A—C1A	1.342 (2)	C32A—H32B	0.9800
F2A—C2A	1.349 (2)	C32A—H32C	0.9800
F3A—C2A	1.3616 (19)	C2B—C3B	1.495 (2)
F1B—C1A	1.329 (2)	C3B—C4B	1.4680 (19)
F2B—C2B	1.355 (2)	C4B—C5B	1.372 (2)
F3B—C2B	1.339 (2)	C4B—C6B	1.4316 (18)
C1A—C2A	1.539 (2)	C5B—C32B	1.5014 (19)
C1A—C2B	1.544 (2)	C6B—C7B	1.371 (2)
C2A—C3A	1.502 (2)	C6B—H6B	0.9500
C3A—C3B	1.3540 (19)	C7B—C8B	1.4669 (18)
C3A—C4A	1.460 (2)	C8B—C13B	1.395 (2)
C4A—C5A	1.380 (2)	C8B—C9B	1.396 (2)
C4A—C6A	1.4320 (18)	C9B—C10B	1.3874 (19)
C5A—C32A	1.4999 (19)	C9B—H9B	0.9500
C6A—C7A	1.365 (2)	C10B—F5B	1.287 (5)
C6A—H6A	0.9500	C10B—C11B	1.397 (2)
C7A—C8A	1.4645 (19)	C10B—H10B	0.9500
C8A—C13A	1.395 (2)	C11B—C12B	1.391 (2)
C8A—C9A	1.397 (2)	C11B—C14B	1.4822 (18)
C9A—C10A	1.381 (2)	C12B—F4B	1.3463 (18)
C9A—H9A	0.9500	C12B—C13B	1.3793 (18)
C10A—C11A	1.396 (2)	C12B—H12B	0.9500
C10A—F5A	1.473 (5)	C13B—H13B	0.9500
C10A—H10A	0.9500	C14B—C19B	1.3939 (19)
C11A—C12A	1.398 (2)	C14B—C15B	1.397 (2)
C11A—C14A	1.4840 (18)	C15B—C16B	1.3874 (18)
C12A—F4A	1.3745 (18)	C15B—H15B	0.9500
C12A—C13A	1.383 (2)	C16B—C17B	1.395 (2)
C12A—H12A	0.9500	C16B—H16B	0.9500
C13A—H13A	0.9500	C17B—O20B	1.3649 (16)
C14A—C15A	1.401 (2)	C17B—C18B	1.393 (2)
C14A—C19A	1.406 (2)	C18B—C19B	1.3953 (18)
C15A—C16A	1.3918 (18)	C18B—H18B	0.9500
C15A—H15A	0.9500	C19B—H19B	0.9500
C16A—C17A	1.3898 (19)	O20B—C21B	1.4295 (17)
C16A—H16A	0.9500	C21B—C22B	1.5152 (19)
C17A—O20A	1.3691 (16)	C21B—H21C	0.9900
C17A—C18A	1.3985 (19)	C21B—H21D	0.9900
C18A—C19A	1.3876 (19)	C22B—C23B	1.523 (2)
C18A—H18A	0.9500	C22B—H22C	0.9900
C19A—H19A	0.9500	C22B—H22D	0.9900
O20A—C21A	1.4415 (17)	C23B—C24B	1.5274 (19)
C21A—C22A	1.5118 (18)	C23B—H23C	0.9900
C21A—H21A	0.9900	C23B—H23D	0.9900
C21A—H21B	0.9900	C24B—C25B	1.5260 (19)
C22A—C23A	1.5281 (19)	C24B—H24C	0.9900
C22A—H22A	0.9900	C24B—H24D	0.9900
C22A—H22B	0.9900	C25B—C26B	1.5299 (19)
C23A—C24A	1.5270 (19)	C25B—H25C	0.9900
C23A—H23A	0.9900	C25B—H25D	0.9900
C23A—H23B	0.9900	C26B—C27B	1.5269 (19)
C24A—C25A	1.5281 (19)	C26B—H26C	0.9900
C24A—H24A	0.9900	C26B—H26D	0.9900
C24A—H24B	0.9900	C27B—C28B	1.5303 (19)
C25A—C26A	1.526 (2)	C27B—H27C	0.9900
C25A—H25A	0.9900	C27B—H27D	0.9900
C25A—H25B	0.9900	C28B—C29B	1.5256 (19)
C26A—C27A	1.529 (2)	C28B—H28C	0.9900
C26A—H26A	0.9900	C28B—H28D	0.9900
C26A—H26B	0.9900	C29B—C30B	1.5297 (19)
C27A—C28A	1.527 (2)	C29B—H29C	0.9900
C27A—H27A	0.9900	C29B—H29D	0.9900
C27A—H27B	0.9900	C30B—C31B	1.525 (2)
C28A—C29A	1.519 (2)	C30B—H30C	0.9900
C28A—H28A	0.9900	C30B—H30D	0.9900
C28A—H28B	0.9900	C31B—H31D	0.9800
C29A—C30A	1.528 (3)	C31B—H31E	0.9800
C29A—H29A	0.9900	C31B—H31F	0.9800
C29A—H29B	0.9900	C32B—H32D	0.9800
C30A—C31A	1.509 (3)	C32B—H32E	0.9800
C30A—H30A	0.9900	C32B—H32F	0.9800
C30A—H30B	0.9900
C5A—S1A—C7A	93.53 (7)	H32A—C32A—H32B	109.5
C5B—S1B—C7B	93.16 (7)	C5A—C32A—H32C	109.5
F1B—C1A—F1A	107.96 (16)	H32A—C32A—H32C	109.5
F1B—C1A—C2A	112.29 (14)	H32B—C32A—H32C	109.5
F1A—C1A—C2A	109.58 (16)	F3B—C2B—F2B	106.49 (16)
F1B—C1A—C2B	112.38 (16)	F3B—C2B—C3B	113.45 (14)
F1A—C1A—C2B	109.83 (14)	F2B—C2B—C3B	110.76 (15)
C2A—C1A—C2B	104.78 (13)	F3B—C2B—C1A	110.70 (15)
F2A—C2A—F3A	105.95 (14)	F2B—C2B—C1A	109.43 (15)
F2A—C2A—C3A	112.71 (14)	C3B—C2B—C1A	106.02 (13)
F3A—C2A—C3A	111.58 (14)	C3A—C3B—C4B	128.12 (13)
F2A—C2A—C1A	111.51 (15)	C3A—C3B—C2B	111.42 (13)
F3A—C2A—C1A	109.31 (14)	C4B—C3B—C2B	120.40 (12)
C3A—C2A—C1A	105.84 (12)	C5B—C4B—C6B	112.97 (12)
C3B—C3A—C4A	129.04 (13)	C5B—C4B—C3B	123.82 (12)
C3B—C3A—C2A	111.08 (13)	C6B—C4B—C3B	123.21 (13)
C4A—C3A—C2A	119.87 (12)	C4B—C5B—C32B	129.58 (13)
C5A—C4A—C6A	112.67 (13)	C4B—C5B—S1B	110.46 (10)
C5A—C4A—C3A	125.03 (13)	C32B—C5B—S1B	119.94 (11)
C6A—C4A—C3A	122.30 (13)	C7B—C6B—C4B	113.19 (13)
C4A—C5A—C32A	130.37 (14)	C7B—C6B—H6B	123.4
C4A—C5A—S1A	110.23 (10)	C4B—C6B—H6B	123.4
C32A—C5A—S1A	119.35 (11)	C6B—C7B—C8B	128.28 (13)
C7A—C6A—C4A	113.68 (13)	C6B—C7B—S1B	110.20 (10)
C7A—C6A—H6A	123.2	C8B—C7B—S1B	121.51 (11)
C4A—C6A—H6A	123.2	C13B—C8B—C9B	118.34 (12)
C6A—C7A—C8A	127.79 (13)	C13B—C8B—C7B	120.01 (13)
C6A—C7A—S1A	109.87 (10)	C9B—C8B—C7B	121.63 (13)
C8A—C7A—S1A	122.17 (11)	C10B—C9B—C8B	120.40 (14)
C13A—C8A—C9A	117.77 (13)	C10B—C9B—H9B	119.8
C13A—C8A—C7A	121.78 (13)	C8B—C9B—H9B	119.8
C9A—C8A—C7A	120.30 (14)	F5B—C10B—C9B	115.8 (2)
C10A—C9A—C8A	120.85 (15)	F5B—C10B—C11B	121.7 (2)
C10A—C9A—H9A	119.6	C9B—C10B—C11B	122.41 (14)
C8A—C9A—H9A	119.6	F5B—C10B—H10B	3.9
C9A—C10A—C11A	122.98 (14)	C9B—C10B—H10B	118.8
C9A—C10A—F5A	112.0 (3)	C11B—C10B—H10B	118.8
C11A—C10A—F5A	121.9 (3)	C12B—C11B—C10B	115.45 (12)
C9A—C10A—H10A	118.5	C12B—C11B—C14B	122.25 (13)
C11A—C10A—H10A	118.5	C10B—C11B—C14B	122.19 (13)
F5A—C10A—H10A	19.0	F4B—C12B—C13B	117.17 (13)
C10A—C11A—C12A	114.57 (13)	F4B—C12B—C11B	118.96 (12)
C10A—C11A—C14A	120.29 (13)	C13B—C12B—C11B	123.77 (13)
C12A—C11A—C14A	125.12 (14)	F4B—C12B—H12B	3.5
F4A—C12A—C13A	115.65 (13)	C13B—C12B—H12B	118.1
F4A—C12A—C11A	120.24 (13)	C11B—C12B—H12B	118.1
C13A—C12A—C11A	124.05 (14)	C12B—C13B—C8B	119.62 (13)
F4A—C12A—H12A	3.4	C12B—C13B—H13B	120.2
C13A—C12A—H12A	118.0	C8B—C13B—H13B	120.2
C11A—C12A—H12A	118.0	C19B—C14B—C15B	118.22 (12)
C12A—C13A—C8A	119.74 (14)	C19B—C14B—C11B	121.43 (13)
C12A—C13A—H13A	120.1	C15B—C14B—C11B	120.32 (13)
C8A—C13A—H13A	120.1	C16B—C15B—C14B	120.78 (13)
C15A—C14A—C19A	117.19 (12)	C16B—C15B—H15B	119.6
C15A—C14A—C11A	119.32 (13)	C14B—C15B—H15B	119.6
C19A—C14A—C11A	123.46 (13)	C15B—C16B—C17B	120.35 (13)
C16A—C15A—C14A	122.32 (13)	C15B—C16B—H16B	119.8
C16A—C15A—H15A	118.8	C17B—C16B—H16B	119.8
C14A—C15A—H15A	118.8	O20B—C17B—C18B	125.06 (13)
C17A—C16A—C15A	119.33 (13)	O20B—C17B—C16B	115.21 (13)
C17A—C16A—H16A	120.3	C18B—C17B—C16B	119.73 (12)
C15A—C16A—H16A	120.3	C17B—C18B—C19B	119.25 (13)
O20A—C17A—C16A	124.03 (12)	C17B—C18B—H18B	120.4
O20A—C17A—C18A	116.43 (12)	C19B—C18B—H18B	120.4
C16A—C17A—C18A	119.54 (12)	C14B—C19B—C18B	121.65 (13)
C19A—C18A—C17A	120.54 (13)	C14B—C19B—H19B	119.2
C19A—C18A—H18A	119.7	C18B—C19B—H19B	119.2
C17A—C18A—H18A	119.7	C17B—O20B—C21B	118.34 (12)
C18A—C19A—C14A	120.98 (13)	O20B—C21B—C22B	106.99 (12)
C18A—C19A—H19A	119.5	O20B—C21B—H21C	110.3
C14A—C19A—H19A	119.5	C22B—C21B—H21C	110.3
C17A—O20A—C21A	116.96 (11)	O20B—C21B—H21D	110.3
O20A—C21A—C22A	107.35 (11)	C22B—C21B—H21D	110.3
O20A—C21A—H21A	110.2	H21C—C21B—H21D	108.6
C22A—C21A—H21A	110.2	C21B—C22B—C23B	113.15 (12)
O20A—C21A—H21B	110.2	C21B—C22B—H22C	108.9
C22A—C21A—H21B	110.2	C23B—C22B—H22C	108.9
H21A—C21A—H21B	108.5	C21B—C22B—H22D	108.9
C21A—C22A—C23A	113.06 (12)	C23B—C22B—H22D	108.9
C21A—C22A—H22A	109.0	H22C—C22B—H22D	107.8
C23A—C22A—H22A	109.0	C22B—C23B—C24B	112.01 (12)
C21A—C22A—H22B	109.0	C22B—C23B—H23C	109.2
C23A—C22A—H22B	109.0	C24B—C23B—H23C	109.2
H22A—C22A—H22B	107.8	C22B—C23B—H23D	109.2
C24A—C23A—C22A	111.57 (12)	C24B—C23B—H23D	109.2
C24A—C23A—H23A	109.3	H23C—C23B—H23D	107.9
C22A—C23A—H23A	109.3	C25B—C24B—C23B	113.76 (12)
C24A—C23A—H23B	109.3	C25B—C24B—H24C	108.8
C22A—C23A—H23B	109.3	C23B—C24B—H24C	108.8
H23A—C23A—H23B	108.0	C25B—C24B—H24D	108.8
C23A—C24A—C25A	114.52 (12)	C23B—C24B—H24D	108.8
C23A—C24A—H24A	108.6	H24C—C24B—H24D	107.7
C25A—C24A—H24A	108.6	C24B—C25B—C26B	112.95 (12)
C23A—C24A—H24B	108.6	C24B—C25B—H25C	109.0
C25A—C24A—H24B	108.6	C26B—C25B—H25C	109.0
H24A—C24A—H24B	107.6	C24B—C25B—H25D	109.0
C26A—C25A—C24A	111.95 (12)	C26B—C25B—H25D	109.0
C26A—C25A—H25A	109.2	H25C—C25B—H25D	107.8
C24A—C25A—H25A	109.2	C27B—C26B—C25B	113.48 (12)
C26A—C25A—H25B	109.2	C27B—C26B—H26C	108.9
C24A—C25A—H25B	109.2	C25B—C26B—H26C	108.9
H25A—C25A—H25B	107.9	C27B—C26B—H26D	108.9
C25A—C26A—C27A	114.25 (12)	C25B—C26B—H26D	108.9
C25A—C26A—H26A	108.7	H26C—C26B—H26D	107.7
C27A—C26A—H26A	108.7	C26B—C27B—C28B	113.71 (12)
C25A—C26A—H26B	108.7	C26B—C27B—H27C	108.8
C27A—C26A—H26B	108.7	C28B—C27B—H27C	108.8
H26A—C26A—H26B	107.6	C26B—C27B—H27D	108.8
C28A—C27A—C26A	112.96 (13)	C28B—C27B—H27D	108.8
C28A—C27A—H27A	109.0	H27C—C27B—H27D	107.7
C26A—C27A—H27A	109.0	C29B—C28B—C27B	112.63 (12)
C28A—C27A—H27B	109.0	C29B—C28B—H28C	109.1
C26A—C27A—H27B	109.0	C27B—C28B—H28C	109.1
H27A—C27A—H27B	107.8	C29B—C28B—H28D	109.1
C29A—C28A—C27A	114.62 (13)	C27B—C28B—H28D	109.1
C29A—C28A—H28A	108.6	H28C—C28B—H28D	107.8
C27A—C28A—H28A	108.6	C28B—C29B—C30B	113.73 (12)
C29A—C28A—H28B	108.6	C28B—C29B—H29C	108.8
C27A—C28A—H28B	108.6	C30B—C29B—H29C	108.8
H28A—C28A—H28B	107.6	C28B—C29B—H29D	108.8
C28A—C29A—C30A	113.43 (15)	C30B—C29B—H29D	108.8
C28A—C29A—H29A	108.9	H29C—C29B—H29D	107.7
C30A—C29A—H29A	108.9	C31B—C30B—C29B	112.79 (13)
C28A—C29A—H29B	108.9	C31B—C30B—H30C	109.0
C30A—C29A—H29B	108.9	C29B—C30B—H30C	109.0
H29A—C29A—H29B	107.7	C31B—C30B—H30D	109.0
C31A—C30A—C29A	114.55 (17)	C29B—C30B—H30D	109.0
C31A—C30A—H30A	108.6	H30C—C30B—H30D	107.8
C29A—C30A—H30A	108.6	C30B—C31B—H31D	109.5
C31A—C30A—H30B	108.6	C30B—C31B—H31E	109.5
C29A—C30A—H30B	108.6	H31D—C31B—H31E	109.5
H30A—C30A—H30B	107.6	C30B—C31B—H31F	109.5
C30A—C31A—H31A	109.5	H31D—C31B—H31F	109.5
C30A—C31A—H31B	109.5	H31E—C31B—H31F	109.5
H31A—C31A—H31B	109.5	C5B—C32B—H32D	109.5
C30A—C31A—H31C	109.5	C5B—C32B—H32E	109.5
H31A—C31A—H31C	109.5	H32D—C32B—H32E	109.5
H31B—C31A—H31C	109.5	C5B—C32B—H32F	109.5
C5A—C32A—H32A	109.5	H32D—C32B—H32F	109.5
C5A—C32A—H32B	109.5	H32E—C32B—H32F	109.5
F1B—C1A—C2A—F2A	−105.63 (18)	C2A—C1A—C2B—F3B	−130.47 (16)
F1A—C1A—C2A—F2A	14.34 (19)	F1B—C1A—C2B—F2B	−9.7 (2)
C2B—C1A—C2A—F2A	132.12 (15)	F1A—C1A—C2B—F2B	−129.92 (18)
F1B—C1A—C2A—F3A	11.2 (2)	C2A—C1A—C2B—F2B	112.46 (17)
F1A—C1A—C2A—F3A	131.15 (15)	F1B—C1A—C2B—C3B	−129.22 (16)
C2B—C1A—C2A—F3A	−111.07 (15)	F1A—C1A—C2B—C3B	110.59 (17)
F1B—C1A—C2A—C3A	131.47 (16)	C2A—C1A—C2B—C3B	−7.03 (18)
F1A—C1A—C2A—C3A	−108.56 (15)	C4A—C3A—C3B—C4B	5.9 (3)
C2B—C1A—C2A—C3A	9.22 (18)	C2A—C3A—C3B—C4B	−172.90 (14)
F2A—C2A—C3A—C3B	−130.70 (15)	C4A—C3A—C3B—C2B	−177.08 (15)
F3A—C2A—C3A—C3B	110.24 (15)	C2A—C3A—C3B—C2B	4.12 (19)
C1A—C2A—C3A—C3B	−8.56 (18)	F3B—C2B—C3B—C3A	123.74 (16)
F2A—C2A—C3A—C4A	50.4 (2)	F2B—C2B—C3B—C3A	−116.56 (16)
F3A—C2A—C3A—C4A	−68.68 (18)	C1A—C2B—C3B—C3A	2.05 (19)
C1A—C2A—C3A—C4A	172.51 (14)	F3B—C2B—C3B—C4B	−59.0 (2)
C3B—C3A—C4A—C5A	43.2 (2)	F2B—C2B—C3B—C4B	60.7 (2)
C2A—C3A—C4A—C5A	−138.06 (16)	C1A—C2B—C3B—C4B	179.33 (14)
C3B—C3A—C4A—C6A	−137.44 (16)	C3A—C3B—C4B—C5B	47.9 (2)
C2A—C3A—C4A—C6A	41.3 (2)	C2B—C3B—C4B—C5B	−128.86 (16)
C6A—C4A—C5A—C32A	−176.13 (15)	C3A—C3B—C4B—C6B	−131.24 (17)
C3A—C4A—C5A—C32A	3.3 (3)	C2B—C3B—C4B—C6B	52.0 (2)
C6A—C4A—C5A—S1A	1.47 (16)	C6B—C4B—C5B—C32B	−176.92 (14)
C3A—C4A—C5A—S1A	−179.14 (12)	C3B—C4B—C5B—C32B	3.8 (2)
C7A—S1A—C5A—C4A	−1.16 (12)	C6B—C4B—C5B—S1B	1.18 (16)
C7A—S1A—C5A—C32A	176.75 (13)	C3B—C4B—C5B—S1B	−178.06 (11)
C5A—C4A—C6A—C7A	−1.12 (19)	C7B—S1B—C5B—C4B	−0.29 (12)
C3A—C4A—C6A—C7A	179.48 (13)	C7B—S1B—C5B—C32B	178.02 (12)
C4A—C6A—C7A—C8A	175.55 (14)	C5B—C4B—C6B—C7B	−1.77 (18)
C4A—C6A—C7A—S1A	0.22 (16)	C3B—C4B—C6B—C7B	177.48 (13)
C5A—S1A—C7A—C6A	0.53 (12)	C4B—C6B—C7B—C8B	−177.73 (14)
C5A—S1A—C7A—C8A	−175.10 (12)	C4B—C6B—C7B—S1B	1.49 (16)
C6A—C7A—C8A—C13A	−169.33 (15)	C5B—S1B—C7B—C6B	−0.69 (12)
S1A—C7A—C8A—C13A	5.5 (2)	C5B—S1B—C7B—C8B	178.59 (12)
C6A—C7A—C8A—C9A	6.2 (2)	C6B—C7B—C8B—C13B	−22.3 (2)
S1A—C7A—C8A—C9A	−178.99 (12)	S1B—C7B—C8B—C13B	158.51 (11)
C13A—C8A—C9A—C10A	0.0 (2)	C6B—C7B—C8B—C9B	156.00 (16)
C7A—C8A—C9A—C10A	−175.66 (15)	S1B—C7B—C8B—C9B	−23.1 (2)
C8A—C9A—C10A—C11A	−1.2 (3)	C13B—C8B—C9B—C10B	1.2 (2)
C8A—C9A—C10A—F5A	159.1 (3)	C7B—C8B—C9B—C10B	−177.13 (14)
C9A—C10A—C11A—C12A	2.0 (2)	C8B—C9B—C10B—F5B	177.0 (3)
F5A—C10A—C11A—C12A	−156.4 (3)	C8B—C9B—C10B—C11B	−0.2 (2)
C9A—C10A—C11A—C14A	−178.99 (15)	F5B—C10B—C11B—C12B	−178.1 (3)
F5A—C10A—C11A—C14A	22.7 (4)	C9B—C10B—C11B—C12B	−1.0 (2)
C10A—C11A—C12A—F4A	175.25 (14)	F5B—C10B—C11B—C14B	−1.9 (4)
C14A—C11A—C12A—F4A	−3.7 (2)	C9B—C10B—C11B—C14B	175.18 (14)
C10A—C11A—C12A—C13A	−1.9 (2)	C10B—C11B—C12B—F4B	177.47 (13)
C14A—C11A—C12A—C13A	179.16 (14)	C14B—C11B—C12B—F4B	1.3 (2)
F4A—C12A—C13A—C8A	−176.34 (14)	C10B—C11B—C12B—C13B	1.3 (2)
C11A—C12A—C13A—C8A	0.9 (2)	C14B—C11B—C12B—C13B	−174.90 (13)
C9A—C8A—C13A—C12A	0.1 (2)	F4B—C12B—C13B—C8B	−176.55 (13)
C7A—C8A—C13A—C12A	175.73 (14)	C11B—C12B—C13B—C8B	−0.3 (2)
C10A—C11A—C14A—C15A	26.1 (2)	C9B—C8B—C13B—C12B	−1.0 (2)
C12A—C11A—C14A—C15A	−154.98 (15)	C7B—C8B—C13B—C12B	177.41 (13)
C10A—C11A—C14A—C19A	−151.76 (15)	C12B—C11B—C14B—C19B	−46.0 (2)
C12A—C11A—C14A—C19A	27.2 (2)	C10B—C11B—C14B—C19B	138.05 (15)
C19A—C14A—C15A—C16A	3.3 (2)	C12B—C11B—C14B—C15B	131.95 (15)
C11A—C14A—C15A—C16A	−174.65 (13)	C10B—C11B—C14B—C15B	−44.0 (2)
C14A—C15A—C16A—C17A	−1.3 (2)	C19B—C14B—C15B—C16B	1.1 (2)
C15A—C16A—C17A—O20A	179.20 (13)	C11B—C14B—C15B—C16B	−176.87 (13)
C15A—C16A—C17A—C18A	−1.7 (2)	C14B—C15B—C16B—C17B	−1.1 (2)
O20A—C17A—C18A—C19A	−178.38 (12)	C15B—C16B—C17B—O20B	179.34 (13)
C16A—C17A—C18A—C19A	2.4 (2)	C15B—C16B—C17B—C18B	−0.3 (2)
C17A—C18A—C19A—C14A	−0.3 (2)	O20B—C17B—C18B—C19B	−178.00 (13)
C15A—C14A—C19A—C18A	−2.5 (2)	C16B—C17B—C18B—C19B	1.6 (2)
C11A—C14A—C19A—C18A	175.35 (13)	C15B—C14B—C19B—C18B	0.2 (2)
C16A—C17A—O20A—C21A	−6.48 (19)	C11B—C14B—C19B—C18B	178.19 (13)
C18A—C17A—O20A—C21A	174.35 (12)	C17B—C18B—C19B—C14B	−1.6 (2)
C17A—O20A—C21A—C22A	−176.30 (11)	C18B—C17B—O20B—C21B	−1.6 (2)
O20A—C21A—C22A—C23A	179.82 (11)	C16B—C17B—O20B—C21B	178.79 (12)
C21A—C22A—C23A—C24A	178.18 (12)	C17B—O20B—C21B—C22B	171.24 (12)
C22A—C23A—C24A—C25A	179.34 (12)	O20B—C21B—C22B—C23B	175.02 (11)
C23A—C24A—C25A—C26A	−178.77 (12)	C21B—C22B—C23B—C24B	179.14 (12)
C24A—C25A—C26A—C27A	−178.05 (13)	C22B—C23B—C24B—C25B	179.04 (12)
C25A—C26A—C27A—C28A	175.55 (14)	C23B—C24B—C25B—C26B	−178.33 (12)
C26A—C27A—C28A—C29A	−163.14 (16)	C24B—C25B—C26B—C27B	177.23 (12)
C27A—C28A—C29A—C30A	179.31 (17)	C25B—C26B—C27B—C28B	179.52 (12)
C28A—C29A—C30A—C31A	−173.09 (18)	C26B—C27B—C28B—C29B	−177.11 (12)
F1B—C1A—C2B—F3B	107.34 (18)	C27B—C28B—C29B—C30B	−176.58 (12)
F1A—C1A—C2B—F3B	−12.9 (2)	C28B—C29B—C30B—C31B	−177.79 (13)