2,5-Bis(2,2-diphenyl­ethen­yl)thio­phene

The ethene units of the title compound, C₃₂H₂₄S, a possible candidate for Organic Light-Emitting Devices, are tilted with respect to the thio­phene unit by 6.2 (1) and 9.2 (1)°.

Key indicators

• Single-crystal X-ray study
• T = 100 K
• Mean [sigma](C-C) = 0.002 Å
• R factor = 0.039
• wR factor = 0.106
• Data-to-parameter ratio = 17.5

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low .......       0.92

Author Response: Due to the setup of the data collection procedure at the time of the data collection (when I was just an infant crystallographer) the completeness at high theta angles is low (91.7 percent). However, the completeness up to 26.37 degrees is 99.2 percent. With the crystal sample being long gone and no possibilty to recollect the dataset easily I decided to include the incomplete but valuable data between 26.37 and 28.28 degrees.

Alert level C
ABSTM02_ALERT_3_C  The ratio of expected to reported Tmax/Tmin(RR') is < 0.90
            Tmin and Tmax reported:      0.819     0.960
            Tmin(prime) and Tmax expected:      0.914     0.961
            RR(prime) =      0.897
            Please check that your absorption correction is appropriate.
REFLT03_ALERT_3_C  Reflection count < 95% complete
           From the CIF: _diffrn_reflns_theta_max           28.21
           From the CIF: _diffrn_reflns_theta_full          28.21
           From the CIF: _reflns_number_total               5216
           TEST2: Reflns within _diffrn_reflns_theta_max
           Count of symmetry unique reflns         5685
           Completeness (_total/calc)             91.75%
PLAT061_ALERT_3_C Tmax/Tmin Range Test RR' too Large .............       0.90
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?

   1 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   4 ALERT level C = Check and explain
   0 ALERT level G = General alerts; check

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   0 ALERT type 2 Indicator that the structure model may be wrong or deficient
   4 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion

---

Computing details

Data collection: SMART (Bruker, 2002); cell refinement: SAINT-Plus (Bruker, 2003); data reduction: SAINT-Plus; program(s) used to solve structure: SHELXTL (Bruker, 2000); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.

2,5-Bis(2,2-diphenylethenyl)thiophene

Crystal data

C32H24S	F(000) = 1856
Mr = 440.57	Dx = 1.266 Mg m^−3
Monoclinic, C2/c	Mo Kα radiation, λ = 0.71073 Å
a = 26.7320 (14) Å	Cell parameters from 9340 reflections
b = 9.7504 (5) Å	θ = 2.3–28.2°
c = 21.9268 (12) Å	µ = 0.16 mm^−1
β = 125.989 (1)°	T = 100 K
V = 4624.3 (4) Å^3	Block, red
Z = 8	0.56 × 0.35 × 0.25 mm

Data collection

Bruker SMART APEX CCD diffractometer	5216 independent reflections
Radiation source: fine-focus sealed tube	4549 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.015
ω scans	θmax = 28.2°, θmin = 1.9°
Absorption correction: multi-scan (SADABS in SAINT-Plus; Bruker, 2003)	h = −34→35
Tmin = 0.819, Tmax = 0.96	k = −12→11
13241 measured reflections	l = −28→28

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.039	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.106	H-atom parameters constrained
S = 1.06	w = 1/[σ^2(Fo^2) + (0.0599P)^2 + 2.2188P] where P = (Fo^2 + 2Fc^2)/3
5216 reflections	(Δ/σ)max < 0.001
298 parameters	Δρmax = 0.32 e Å^−3
0 restraints	Δρmin = −0.24 e Å^−3

Special details

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 > σ(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.

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

	x	y	z	Uiso*/Ueq
S1	0.085451 (14)	0.53140 (3)	0.129295 (16)	0.02686 (10)
C2A	0.10774 (6)	0.70125 (13)	0.15324 (6)	0.0272 (3)
C3A	0.08333 (6)	0.75620 (15)	0.18841 (7)	0.0317 (3)
H3A	0.0897	0.8485	0.2053	0.038*
C4A	0.14865 (5)	0.77593 (13)	0.14244 (6)	0.0259 (2)
H4A	0.1531	0.8703	0.1555	0.031*
C5A	0.18161 (5)	0.73538 (12)	0.11720 (6)	0.0242 (2)
C6A	0.22250 (5)	0.83575 (12)	0.11536 (6)	0.0237 (2)
C7A	0.22321 (6)	0.84329 (13)	0.05213 (7)	0.0289 (3)
H7A	0.1991	0.7807	0.0117	0.035*
C8A	0.25872 (7)	0.94087 (13)	0.04777 (7)	0.0316 (3)
H8A	0.2580	0.9461	0.0040	0.038*
C9A	0.29517 (6)	1.03064 (13)	0.10702 (7)	0.0292 (3)
H9A	0.3198	1.0971	0.1043	0.035*
C10A	0.29556 (6)	1.02298 (14)	0.17048 (7)	0.0295 (3)
H10A	0.3206	1.0842	0.2113	0.035*
C11A	0.25962 (6)	0.92661 (14)	0.17461 (6)	0.0276 (3)
H11A	0.2603	0.9224	0.2183	0.033*
C12A	0.18047 (5)	0.59449 (12)	0.08990 (6)	0.0242 (2)
C13A	0.23216 (6)	0.50995 (13)	0.13297 (7)	0.0268 (3)
H13A	0.2669	0.5410	0.1805	0.032*
C14A	0.23332 (6)	0.38108 (13)	0.10709 (8)	0.0317 (3)
H14A	0.2684	0.3236	0.1374	0.038*
C15A	0.18345 (6)	0.33591 (13)	0.03719 (8)	0.0332 (3)
H15A	0.1846	0.2486	0.0189	0.040*
C16A	0.13195 (6)	0.41869 (14)	−0.00578 (7)	0.0330 (3)
H16A	0.0975	0.3875	−0.0535	0.040*
C17A	0.13034 (6)	0.54680 (13)	0.02027 (7)	0.0289 (3)
H17A	0.0947	0.6027	−0.0097	0.035*
C2B	0.04457 (6)	0.53373 (15)	0.16842 (7)	0.0301 (3)
C3B	0.04808 (6)	0.66196 (16)	0.19682 (7)	0.0337 (3)
H3B	0.0284	0.6848	0.2201	0.040*
C4B	0.01012 (6)	0.42050 (16)	0.16918 (7)	0.0320 (3)
H4B	−0.0131	0.4424	0.1880	0.038*
C5B	0.00553 (5)	0.28903 (15)	0.14765 (7)	0.0311 (3)
C6B	−0.03716 (6)	0.19140 (16)	0.14748 (7)	0.0340 (3)
C7B	−0.02829 (6)	0.05043 (17)	0.14727 (8)	0.0411 (4)
H7B	0.0055	0.0180	0.1478	0.049*
C8B	−0.06780 (7)	−0.04353 (19)	0.14633 (9)	0.0500 (4)
H8B	−0.0611	−0.1391	0.1459	0.060*
C9B	−0.11697 (7)	0.0022 (2)	0.14606 (9)	0.0494 (4)
H9B	−0.1439	−0.0618	0.1458	0.059*
C10B	−0.12663 (6)	0.14159 (19)	0.14611 (8)	0.0438 (4)
H10B	−0.1603	0.1731	0.1459	0.053*
C11B	−0.08760 (6)	0.23566 (18)	0.14642 (7)	0.0376 (3)
H11B	−0.0951	0.3311	0.1459	0.045*
C12B	0.04295 (6)	0.23408 (14)	0.12293 (7)	0.0298 (3)
C13B	0.10688 (6)	0.21811 (15)	0.17474 (7)	0.0333 (3)
H13B	0.1268	0.2443	0.2258	0.040*
C14B	0.14136 (6)	0.16416 (15)	0.15179 (8)	0.0364 (3)
H14B	0.1848	0.1541	0.1872	0.044*
C15B	0.11293 (7)	0.12503 (14)	0.07791 (9)	0.0377 (3)
H15B	0.1367	0.0869	0.0627	0.045*
C16B	0.04969 (7)	0.14145 (15)	0.02592 (8)	0.0371 (3)
H16B	0.0301	0.1163	−0.0252	0.045*
C17B	0.01495 (6)	0.19469 (15)	0.04863 (7)	0.0336 (3)
H17B	−0.0285	0.2043	0.0129	0.040*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
S1	0.02588 (17)	0.03504 (19)	0.02473 (16)	0.00140 (12)	0.01768 (13)	0.00248 (11)
C2A	0.0241 (6)	0.0336 (7)	0.0231 (5)	0.0063 (5)	0.0134 (5)	0.0049 (5)
C3A	0.0281 (6)	0.0397 (7)	0.0290 (6)	0.0086 (5)	0.0178 (5)	0.0025 (5)
C4A	0.0266 (6)	0.0279 (6)	0.0226 (5)	0.0047 (5)	0.0142 (5)	0.0035 (4)
C5A	0.0232 (5)	0.0275 (6)	0.0202 (5)	0.0044 (5)	0.0119 (4)	0.0041 (4)
C6A	0.0224 (5)	0.0244 (6)	0.0238 (5)	0.0062 (4)	0.0133 (5)	0.0040 (4)
C7A	0.0385 (7)	0.0243 (6)	0.0270 (6)	−0.0015 (5)	0.0209 (5)	−0.0023 (5)
C8A	0.0436 (8)	0.0278 (6)	0.0327 (6)	−0.0007 (5)	0.0276 (6)	−0.0002 (5)
C9A	0.0285 (6)	0.0258 (6)	0.0349 (6)	0.0014 (5)	0.0196 (5)	0.0021 (5)
C10A	0.0232 (6)	0.0331 (7)	0.0258 (6)	0.0006 (5)	0.0109 (5)	−0.0030 (5)
C11A	0.0240 (6)	0.0362 (7)	0.0212 (5)	0.0045 (5)	0.0126 (5)	0.0007 (5)
C12A	0.0257 (6)	0.0271 (6)	0.0256 (5)	0.0002 (5)	0.0183 (5)	0.0024 (5)
C13A	0.0240 (6)	0.0283 (6)	0.0305 (6)	−0.0007 (5)	0.0173 (5)	0.0025 (5)
C14A	0.0306 (6)	0.0258 (6)	0.0463 (7)	0.0017 (5)	0.0268 (6)	0.0056 (5)
C15A	0.0441 (8)	0.0246 (6)	0.0465 (7)	−0.0066 (5)	0.0354 (7)	−0.0030 (5)
C16A	0.0373 (7)	0.0354 (7)	0.0303 (6)	−0.0089 (6)	0.0221 (6)	−0.0048 (5)
C17A	0.0273 (6)	0.0342 (7)	0.0256 (6)	0.0006 (5)	0.0158 (5)	0.0024 (5)
C2B	0.0208 (6)	0.0488 (8)	0.0229 (6)	0.0046 (5)	0.0140 (5)	0.0051 (5)
C3B	0.0258 (6)	0.0520 (8)	0.0286 (6)	0.0075 (6)	0.0189 (5)	0.0027 (6)
C4B	0.0207 (6)	0.0539 (8)	0.0227 (6)	0.0024 (5)	0.0135 (5)	0.0056 (5)
C5B	0.0187 (6)	0.0500 (8)	0.0236 (6)	0.0031 (5)	0.0119 (5)	0.0108 (5)
C6B	0.0204 (6)	0.0556 (9)	0.0238 (6)	0.0008 (6)	0.0117 (5)	0.0125 (6)
C7B	0.0253 (7)	0.0546 (9)	0.0427 (8)	0.0049 (6)	0.0196 (6)	0.0206 (7)
C8B	0.0327 (8)	0.0606 (11)	0.0531 (9)	0.0025 (7)	0.0232 (7)	0.0257 (8)
C9B	0.0265 (7)	0.0769 (12)	0.0404 (8)	−0.0063 (7)	0.0172 (6)	0.0218 (8)
C10B	0.0236 (6)	0.0788 (12)	0.0294 (7)	−0.0027 (7)	0.0158 (5)	0.0093 (7)
C11B	0.0223 (6)	0.0638 (10)	0.0268 (6)	−0.0013 (6)	0.0144 (5)	0.0046 (6)
C12B	0.0238 (6)	0.0363 (7)	0.0329 (6)	0.0028 (5)	0.0187 (5)	0.0117 (5)
C13B	0.0243 (6)	0.0413 (8)	0.0338 (6)	0.0029 (5)	0.0168 (5)	0.0136 (6)
C14B	0.0260 (6)	0.0381 (7)	0.0487 (8)	0.0071 (5)	0.0240 (6)	0.0189 (6)
C15B	0.0424 (8)	0.0314 (7)	0.0566 (9)	0.0063 (6)	0.0387 (7)	0.0143 (6)
C16B	0.0416 (8)	0.0370 (7)	0.0414 (7)	0.0005 (6)	0.0291 (6)	0.0056 (6)
C17B	0.0267 (6)	0.0404 (7)	0.0346 (7)	0.0017 (5)	0.0184 (5)	0.0079 (6)

Geometric parameters (Å, º)

S1—C2A	1.7337 (14)	C17A—H17A	0.950
S1—C2B	1.7413 (12)	C2B—C3B	1.375 (2)
C2A—C3A	1.3779 (17)	C2B—C4B	1.4442 (19)
C2A—C4A	1.4446 (17)	C3B—H3B	0.950
C3A—C3B	1.4037 (19)	C4B—C5B	1.347 (2)
C3A—H3A	0.950	C4B—H4B	0.950
C4A—C5A	1.3461 (16)	C5B—C6B	1.4845 (18)
C4A—H4A	0.950	C5B—C12B	1.4896 (17)
C5A—C6A	1.4853 (16)	C6B—C7B	1.395 (2)
C5A—C12A	1.4915 (17)	C6B—C11B	1.4028 (19)
C6A—C11A	1.3936 (17)	C7B—C8B	1.389 (2)
C6A—C7A	1.3994 (16)	C7B—H7B	0.950
C7A—C8A	1.3864 (18)	C8B—C9B	1.385 (2)
C7A—H7A	0.950	C8B—H8B	0.950
C8A—C9A	1.3841 (18)	C9B—C10B	1.384 (3)
C8A—H8A	0.950	C9B—H9B	0.950
C9A—C10A	1.3874 (18)	C10B—C11B	1.386 (2)
C9A—H9A	0.950	C10B—H10B	0.950
C10A—C11A	1.3844 (18)	C11B—H11B	0.950
C10A—H10A	0.950	C12B—C17B	1.3889 (19)
C11A—H11A	0.950	C12B—C13B	1.3976 (17)
C12A—C17A	1.3923 (17)	C13B—C14B	1.3873 (19)
C12A—C13A	1.3954 (17)	C13B—H13B	0.950
C13A—C14A	1.3866 (18)	C14B—C15B	1.379 (2)
C13A—H13A	0.950	C14B—H14B	0.950
C14A—C15A	1.3852 (19)	C15B—C16B	1.385 (2)
C14A—H14A	0.950	C15B—H15B	0.950
C15A—C16A	1.382 (2)	C16B—C17B	1.3867 (19)
C15A—H15A	0.950	C16B—H16B	0.950
C16A—C17A	1.3846 (19)	C17B—H17B	0.950
C16A—H16A	0.950
C2A—S1—C2B	92.39 (6)	C3B—C2B—C4B	124.33 (11)
C3A—C2A—C4A	123.28 (12)	C3B—C2B—S1	109.84 (10)
C3A—C2A—S1	110.46 (10)	C4B—C2B—S1	125.79 (10)
C4A—C2A—S1	126.19 (9)	C2B—C3B—C3A	114.08 (11)
C2A—C3A—C3B	113.21 (13)	C2B—C3B—H3B	123.0
C2A—C3A—H3A	123.4	C3A—C3B—H3B	123.0
C3B—C3A—H3A	123.4	C5B—C4B—C2B	130.62 (12)
C5A—C4A—C2A	131.36 (12)	C5B—C4B—H4B	114.7
C5A—C4A—H4A	114.3	C2B—C4B—H4B	114.7
C2A—C4A—H4A	114.3	C4B—C5B—C6B	121.52 (12)
C4A—C5A—C6A	119.18 (11)	C4B—C5B—C12B	121.85 (12)
C4A—C5A—C12A	124.86 (11)	C6B—C5B—C12B	116.63 (13)
C6A—C5A—C12A	115.96 (10)	C7B—C6B—C11B	117.82 (13)
C11A—C6A—C7A	118.26 (11)	C7B—C6B—C5B	119.98 (12)
C11A—C6A—C5A	121.71 (10)	C11B—C6B—C5B	122.19 (14)
C7A—C6A—C5A	120.01 (11)	C8B—C7B—C6B	121.37 (14)
C8A—C7A—C6A	120.85 (11)	C8B—C7B—H7B	119.3
C8A—C7A—H7A	119.6	C6B—C7B—H7B	119.3
C6A—C7A—H7A	119.6	C9B—C8B—C7B	119.96 (17)
C9A—C8A—C7A	120.14 (11)	C9B—C8B—H8B	120.0
C9A—C8A—H8A	119.9	C7B—C8B—H8B	120.0
C7A—C8A—H8A	119.9	C10B—C9B—C8B	119.55 (14)
C8A—C9A—C10A	119.58 (12)	C10B—C9B—H9B	120.2
C8A—C9A—H9A	120.2	C8B—C9B—H9B	120.2
C10A—C9A—H9A	120.2	C9B—C10B—C11B	120.65 (14)
C11A—C10A—C9A	120.37 (12)	C9B—C10B—H10B	119.7
C11A—C10A—H10A	119.8	C11B—C10B—H10B	119.7
C9A—C10A—H10A	119.8	C10B—C11B—C6B	120.65 (16)
C10A—C11A—C6A	120.79 (11)	C10B—C11B—H11B	119.7
C10A—C11A—H11A	119.6	C6B—C11B—H11B	119.7
C6A—C11A—H11A	119.6	C17B—C12B—C13B	118.78 (12)
C17A—C12A—C13A	118.49 (11)	C17B—C12B—C5B	120.80 (11)
C17A—C12A—C5A	121.81 (11)	C13B—C12B—C5B	120.41 (12)
C13A—C12A—C5A	119.60 (11)	C14B—C13B—C12B	120.20 (13)
C14A—C13A—C12A	120.65 (12)	C14B—C13B—H13B	119.9
C14A—C13A—H13A	119.7	C12B—C13B—H13B	119.9
C12A—C13A—H13A	119.7	C15B—C14B—C13B	120.41 (12)
C15A—C14A—C13A	120.17 (12)	C15B—C14B—H14B	119.8
C15A—C14A—H14A	119.9	C13B—C14B—H14B	119.8
C13A—C14A—H14A	119.9	C14B—C15B—C16B	119.90 (13)
C16A—C15A—C14A	119.61 (12)	C14B—C15B—H15B	120.0
C16A—C15A—H15A	120.2	C16B—C15B—H15B	120.0
C14A—C15A—H15A	120.2	C15B—C16B—C17B	119.92 (14)
C15A—C16A—C17A	120.37 (12)	C15B—C16B—H16B	120.0
C15A—C16A—H16A	119.8	C17B—C16B—H16B	120.0
C17A—C16A—H16A	119.8	C16B—C17B—C12B	120.77 (12)
C16A—C17A—C12A	120.69 (12)	C16B—C17B—H17B	119.6
C16A—C17A—H17A	119.7	C12B—C17B—H17B	119.6
C12A—C17A—H17A	119.7
C2B—S1—C2A—C3A	−1.12 (10)	C2A—S1—C2B—C4B	179.09 (11)
C2B—S1—C2A—C4A	175.79 (11)	C4B—C2B—C3B—C3A	−178.80 (11)
C4A—C2A—C3A—C3B	−176.11 (11)	S1—C2B—C3B—C3A	−0.74 (14)
S1—C2A—C3A—C3B	0.91 (14)	C2A—C3A—C3B—C2B	−0.11 (16)
C3A—C2A—C4A—C5A	171.94 (13)	C3B—C2B—C4B—C5B	−175.69 (13)
S1—C2A—C4A—C5A	−4.60 (19)	S1—C2B—C4B—C5B	6.5 (2)
C2A—C4A—C5A—C6A	−177.27 (11)	C2B—C4B—C5B—C6B	−174.85 (12)
C2A—C4A—C5A—C12A	2.9 (2)	C2B—C4B—C5B—C12B	5.2 (2)
C4A—C5A—C6A—C11A	42.56 (16)	C4B—C5B—C6B—C7B	−160.75 (13)
C12A—C5A—C6A—C11A	−137.61 (12)	C12B—C5B—C6B—C7B	19.18 (17)
C4A—C5A—C6A—C7A	−135.71 (12)	C4B—C5B—C6B—C11B	20.20 (18)
C12A—C5A—C6A—C7A	44.11 (15)	C12B—C5B—C6B—C11B	−159.88 (12)
C11A—C6A—C7A—C8A	−1.59 (18)	C11B—C6B—C7B—C8B	−0.2 (2)
C5A—C6A—C7A—C8A	176.74 (11)	C5B—C6B—C7B—C8B	−179.33 (13)
C6A—C7A—C8A—C9A	1.4 (2)	C6B—C7B—C8B—C9B	−0.4 (2)
C7A—C8A—C9A—C10A	−0.5 (2)	C7B—C8B—C9B—C10B	0.5 (2)
C8A—C9A—C10A—C11A	−0.22 (19)	C8B—C9B—C10B—C11B	0.0 (2)
C9A—C10A—C11A—C6A	0.02 (19)	C9B—C10B—C11B—C6B	−0.7 (2)
C7A—C6A—C11A—C10A	0.87 (18)	C7B—C6B—C11B—C10B	0.77 (19)
C5A—C6A—C11A—C10A	−177.43 (11)	C5B—C6B—C11B—C10B	179.85 (12)
C4A—C5A—C12A—C17A	73.94 (16)	C4B—C5B—C12B—C17B	−112.53 (15)
C6A—C5A—C12A—C17A	−105.87 (13)	C6B—C5B—C12B—C17B	67.54 (16)
C4A—C5A—C12A—C13A	−109.66 (14)	C4B—C5B—C12B—C13B	69.04 (17)
C6A—C5A—C12A—C13A	70.53 (13)	C6B—C5B—C12B—C13B	−110.88 (14)
C17A—C12A—C13A—C14A	−0.39 (17)	C17B—C12B—C13B—C14B	0.17 (19)
C5A—C12A—C13A—C14A	−176.91 (11)	C5B—C12B—C13B—C14B	178.62 (12)
C12A—C13A—C14A—C15A	1.36 (18)	C12B—C13B—C14B—C15B	−0.4 (2)
C13A—C14A—C15A—C16A	−1.57 (18)	C13B—C14B—C15B—C16B	0.9 (2)
C14A—C15A—C16A—C17A	0.82 (19)	C14B—C15B—C16B—C17B	−1.3 (2)
C15A—C16A—C17A—C12A	0.15 (19)	C15B—C16B—C17B—C12B	1.0 (2)
C13A—C12A—C17A—C16A	−0.37 (18)	C13B—C12B—C17B—C16B	−0.5 (2)
C5A—C12A—C17A—C16A	176.07 (11)	C5B—C12B—C17B—C16B	−178.94 (13)
C2A—S1—C2B—C3B	1.05 (10)