Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805037517/cf2001sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536805037517/cf2001Isup2.hkl |
CCDC reference: 211748
Key indicators
- Single-crystal X-ray study
- T = 100 K
- Mean (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
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.
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) Å3 | Block, red |
Z = 8 | 0.56 × 0.35 × 0.25 mm |
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 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)] = 0.039 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.106 | H-atom parameters constrained |
S = 1.06 | w = 1/[σ2(Fo2) + (0.0599P)2 + 2.2188P] where P = (Fo2 + 2Fc2)/3 |
5216 reflections | (Δ/σ)max < 0.001 |
298 parameters | Δρmax = 0.32 e Å−3 |
0 restraints | Δρmin = −0.24 e Å−3 |
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. |
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* |
U11 | U22 | U33 | U12 | U13 | U23 | |
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) |
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) |
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