Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806017508/gh2001sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536806017508/gh2001Isup2.hkl |
CCDC reference: 610769
Data collection: SMART (Bruker, 1998); cell refinement: SAINT-Plus (Bruker, 1999); data reduction: SAINT-Plus; program(s) used to solve structure: SHELXS97 (Sheldrick, 1990); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997a); molecular graphics: SHELXTL (Sheldrick, 1997b); software used to prepare material for publication: SHELXTL.
C17H17BrO2S·C17H16OS | Z = 2 |
Mr = 633.63 | F(000) = 656 |
Triclinic, P1 | Dx = 1.402 Mg m−3 |
a = 10.5026 (15) Å | Mo Kα radiation, λ = 0.71073 Å |
b = 11.4926 (17) Å | Cell parameters from 5693 reflections |
c = 13.1326 (19) Å | θ = 2.3–27.7° |
α = 97.173 (3)° | µ = 1.54 mm−1 |
β = 98.157 (2)° | T = 446 K |
γ = 104.125 (2)° | Chunk, colourless |
V = 1500.5 (4) Å3 | 0.50 × 0.40 × 0.35 mm |
Bruker APEXII CCD area-detector diffractometer | 7025 independent reflections |
Radiation source: fine-focus sealed tube | 5636 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.070 |
φ and ω scans | θmax = 27.9°, θmin = 1.6° |
Absorption correction: multi-scan (SADABS; Sheldrick, 1996) | h = −13→13 |
Tmin = 0.774, Tmax = 1.000 | k = −15→15 |
26944 measured reflections | l = −16→17 |
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)] = 0.040 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.115 | H atoms treated by a mixture of independent and constrained refinement |
S = 1.06 | w = 1/[σ2(Fo2) + (0.0705P)2] where P = (Fo2 + 2Fc2)/3 |
7025 reflections | (Δ/σ)max = 0.001 |
366 parameters | Δρmax = 0.84 e Å−3 |
0 restraints | Δρmin = −0.62 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 | ||
Br | 0.03005 (2) | 0.45464 (2) | 0.151873 (19) | 0.02873 (10) | |
S1A | 0.53997 (6) | 0.66369 (5) | 0.59935 (5) | 0.02248 (14) | |
S1B | 0.67585 (6) | 1.21666 (6) | 0.87652 (5) | 0.02310 (14) | |
O | 0.05444 (16) | 0.90981 (14) | 0.32149 (13) | 0.0231 (4) | |
O1A | −0.05937 (15) | 0.69175 (15) | 0.38110 (12) | 0.0207 (3) | |
H1A | −0.0169 | 0.7562 | 0.3676 | 0.031* | |
O2A | −0.24869 (16) | 0.52948 (15) | 0.18904 (13) | 0.0253 (4) | |
C1A | 0.5265 (3) | 0.5459 (2) | 0.67903 (19) | 0.0266 (5) | |
H1AA | 0.6104 | 0.5575 | 0.7242 | 0.040* | |
H1AB | 0.5033 | 0.4679 | 0.6350 | 0.040* | |
H1AC | 0.4586 | 0.5497 | 0.7202 | 0.040* | |
C2A | 0.3801 (2) | 0.62999 (19) | 0.52182 (17) | 0.0170 (4) | |
C3A | 0.3611 (2) | 0.71288 (19) | 0.45518 (17) | 0.0168 (4) | |
H3AA | 0.4322 | 0.7782 | 0.4521 | 0.020* | |
C4A | 0.2384 (2) | 0.69892 (19) | 0.39401 (17) | 0.0172 (4) | |
H4AA | 0.2274 | 0.7558 | 0.3513 | 0.021* | |
C5A | 0.1297 (2) | 0.59981 (19) | 0.39542 (17) | 0.0175 (4) | |
C6A | 0.1517 (2) | 0.5143 (2) | 0.45789 (17) | 0.0187 (4) | |
H6AA | 0.0824 | 0.4459 | 0.4570 | 0.022* | |
C7A | 0.2742 (2) | 0.52842 (19) | 0.52135 (17) | 0.0175 (4) | |
H7AA | 0.2856 | 0.4708 | 0.5632 | 0.021* | |
C8A | −0.0079 (2) | 0.5914 (2) | 0.33701 (17) | 0.0195 (5) | |
H8AA | −0.0683 | 0.5139 | 0.3433 | 0.023* | |
C9A | −0.0120 (2) | 0.5991 (2) | 0.22305 (18) | 0.0207 (5) | |
H9AA | 0.0529 | 0.6732 | 0.2151 | 0.025* | |
C10A | −0.1500 (2) | 0.59635 (19) | 0.16709 (17) | 0.0178 (4) | |
C11A | −0.1624 (2) | 0.67150 (19) | 0.08346 (17) | 0.0167 (4) | |
C12A | −0.0530 (2) | 0.7482 (2) | 0.05471 (18) | 0.0190 (5) | |
H12A | 0.0329 | 0.7521 | 0.0872 | 0.023* | |
C13A | −0.0713 (2) | 0.8187 (2) | −0.02186 (18) | 0.0218 (5) | |
H13A | 0.0026 | 0.8687 | −0.0405 | 0.026* | |
C14A | −0.1999 (2) | 0.8154 (2) | −0.07136 (19) | 0.0238 (5) | |
C15A | −0.3084 (2) | 0.7368 (2) | −0.04292 (19) | 0.0261 (5) | |
H15A | −0.3945 | 0.7317 | −0.0758 | 0.031* | |
C16A | −0.2899 (2) | 0.6665 (2) | 0.03330 (18) | 0.0216 (5) | |
H16A | −0.3636 | 0.6153 | 0.0512 | 0.026* | |
C17A | −0.2202 (3) | 0.8951 (3) | −0.1508 (2) | 0.0373 (7) | |
H17A | −0.2810 | 0.9407 | −0.1317 | 0.056* | |
H17B | −0.2564 | 0.8455 | −0.2180 | 0.056* | |
H17C | −0.1362 | 0.9501 | −0.1535 | 0.056* | |
C1B | 0.6675 (3) | 1.3647 (2) | 0.9328 (2) | 0.0300 (6) | |
H1BA | 0.7417 | 1.3994 | 0.9890 | 0.045* | |
H1BB | 0.5856 | 1.3576 | 0.9591 | 0.045* | |
H1BC | 0.6708 | 1.4163 | 0.8806 | 0.045* | |
C2B | 0.5421 (2) | 1.1698 (2) | 0.77004 (17) | 0.0172 (4) | |
C3B | 0.5317 (2) | 1.0591 (2) | 0.70693 (18) | 0.0189 (5) | |
H3BA | 0.5939 | 1.0155 | 0.7224 | 0.023* | |
C4B | 0.4303 (2) | 1.01453 (19) | 0.62234 (17) | 0.0182 (4) | |
H4BA | 0.4237 | 0.9401 | 0.5820 | 0.022* | |
C5B | 0.3365 (2) | 1.07912 (19) | 0.59558 (17) | 0.0155 (4) | |
C6B | 0.3468 (2) | 1.1896 (2) | 0.65930 (17) | 0.0175 (4) | |
H6BA | 0.2850 | 1.2334 | 0.6435 | 0.021* | |
C7B | 0.4479 (2) | 1.2342 (2) | 0.74564 (17) | 0.0178 (4) | |
H7BA | 0.4532 | 1.3074 | 0.7875 | 0.021* | |
C8B | 0.2351 (2) | 1.0281 (2) | 0.50209 (17) | 0.0173 (4) | |
H8BA | 0.2317 | 0.9499 | 0.4709 | 0.021* | |
C9B | 0.1461 (2) | 1.0799 (2) | 0.45540 (17) | 0.0181 (4) | |
H9BA | 0.1445 | 1.1581 | 0.4826 | 0.022* | |
C10B | 0.0506 (2) | 1.0122 (2) | 0.36065 (17) | 0.0175 (4) | |
C11B | −0.0524 (2) | 1.06744 (19) | 0.31192 (17) | 0.0156 (4) | |
C12B | −0.1343 (2) | 1.0060 (2) | 0.21805 (17) | 0.0189 (5) | |
H12B | −0.1215 | 0.9338 | 0.1862 | 0.023* | |
C13B | −0.2349 (2) | 1.0517 (2) | 0.17167 (18) | 0.0201 (5) | |
H13B | −0.2885 | 1.0100 | 0.1088 | 0.024* | |
C14B | −0.2565 (2) | 1.1586 (2) | 0.21776 (18) | 0.0190 (5) | |
C15B | −0.1753 (2) | 1.2197 (2) | 0.31233 (18) | 0.0199 (5) | |
H15B | −0.1894 | 1.2910 | 0.3446 | 0.024* | |
C16B | −0.0738 (2) | 1.17545 (19) | 0.35881 (18) | 0.0183 (4) | |
H16B | −0.0199 | 1.2177 | 0.4213 | 0.022* | |
C17B | −0.3689 (2) | 1.2070 (2) | 0.17042 (19) | 0.0251 (5) | |
H17D | −0.4048 | 1.1639 | 0.1008 | 0.038* | |
H17E | −0.3355 | 1.2921 | 0.1685 | 0.038* | |
H17F | −0.4378 | 1.1958 | 0.2120 | 0.038* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Br | 0.03186 (15) | 0.03133 (15) | 0.02419 (15) | 0.01448 (11) | 0.00517 (10) | −0.00329 (10) |
S1A | 0.0162 (3) | 0.0264 (3) | 0.0253 (3) | 0.0078 (2) | 0.0013 (2) | 0.0047 (2) |
S1B | 0.0187 (3) | 0.0277 (3) | 0.0198 (3) | 0.0069 (2) | −0.0034 (2) | −0.0009 (2) |
O | 0.0279 (9) | 0.0175 (8) | 0.0225 (9) | 0.0101 (7) | −0.0028 (7) | −0.0014 (7) |
O1A | 0.0174 (8) | 0.0290 (9) | 0.0189 (8) | 0.0114 (7) | 0.0058 (6) | 0.0026 (7) |
O2A | 0.0205 (8) | 0.0287 (9) | 0.0249 (9) | 0.0021 (7) | 0.0038 (7) | 0.0074 (7) |
C1A | 0.0294 (13) | 0.0322 (13) | 0.0221 (13) | 0.0156 (11) | 0.0025 (10) | 0.0070 (11) |
C2A | 0.0176 (10) | 0.0170 (10) | 0.0172 (11) | 0.0076 (9) | 0.0048 (9) | −0.0023 (9) |
C3A | 0.0159 (10) | 0.0137 (10) | 0.0213 (11) | 0.0033 (8) | 0.0064 (9) | 0.0023 (9) |
C4A | 0.0216 (11) | 0.0148 (10) | 0.0151 (11) | 0.0051 (9) | 0.0021 (9) | 0.0028 (8) |
C5A | 0.0183 (10) | 0.0175 (10) | 0.0164 (11) | 0.0045 (9) | 0.0034 (9) | 0.0013 (9) |
C6A | 0.0199 (11) | 0.0149 (10) | 0.0201 (12) | 0.0023 (9) | 0.0040 (9) | 0.0021 (9) |
C7A | 0.0221 (11) | 0.0146 (10) | 0.0181 (11) | 0.0083 (9) | 0.0048 (9) | 0.0025 (9) |
C8A | 0.0213 (11) | 0.0163 (10) | 0.0195 (11) | 0.0040 (9) | 0.0011 (9) | 0.0029 (9) |
C9A | 0.0197 (11) | 0.0191 (11) | 0.0235 (12) | 0.0041 (9) | 0.0042 (9) | 0.0058 (9) |
C10A | 0.0175 (10) | 0.0173 (10) | 0.0184 (11) | 0.0065 (9) | 0.0025 (9) | −0.0008 (9) |
C11A | 0.0184 (11) | 0.0154 (10) | 0.0165 (11) | 0.0071 (8) | 0.0026 (8) | −0.0016 (8) |
C12A | 0.0143 (10) | 0.0213 (11) | 0.0209 (11) | 0.0058 (9) | 0.0019 (9) | 0.0013 (9) |
C13A | 0.0194 (11) | 0.0222 (11) | 0.0241 (12) | 0.0066 (9) | 0.0038 (9) | 0.0034 (10) |
C14A | 0.0232 (12) | 0.0277 (12) | 0.0217 (12) | 0.0109 (10) | 0.0014 (9) | 0.0031 (10) |
C15A | 0.0170 (11) | 0.0363 (14) | 0.0255 (13) | 0.0109 (10) | −0.0019 (9) | 0.0060 (11) |
C16A | 0.0137 (10) | 0.0261 (12) | 0.0245 (12) | 0.0055 (9) | 0.0032 (9) | 0.0024 (10) |
C17A | 0.0288 (14) | 0.0478 (17) | 0.0390 (16) | 0.0125 (13) | 0.0020 (12) | 0.0213 (14) |
C1B | 0.0241 (12) | 0.0318 (14) | 0.0267 (13) | 0.0049 (11) | −0.0045 (10) | −0.0073 (11) |
C2B | 0.0140 (10) | 0.0220 (11) | 0.0141 (10) | 0.0024 (8) | 0.0018 (8) | 0.0032 (9) |
C3B | 0.0177 (11) | 0.0184 (11) | 0.0226 (12) | 0.0073 (9) | 0.0019 (9) | 0.0073 (9) |
C4B | 0.0195 (11) | 0.0130 (10) | 0.0204 (11) | 0.0028 (8) | 0.0022 (9) | 0.0014 (9) |
C5B | 0.0148 (10) | 0.0159 (10) | 0.0152 (11) | 0.0023 (8) | 0.0030 (8) | 0.0039 (8) |
C6B | 0.0157 (10) | 0.0196 (11) | 0.0182 (11) | 0.0068 (8) | 0.0030 (8) | 0.0026 (9) |
C7B | 0.0161 (10) | 0.0166 (10) | 0.0190 (11) | 0.0033 (8) | 0.0024 (9) | −0.0012 (9) |
C8B | 0.0167 (10) | 0.0149 (10) | 0.0180 (11) | 0.0007 (8) | 0.0036 (8) | 0.0003 (9) |
C9B | 0.0185 (11) | 0.0155 (10) | 0.0183 (11) | 0.0039 (8) | 0.0002 (9) | −0.0004 (9) |
C10B | 0.0180 (10) | 0.0167 (10) | 0.0174 (11) | 0.0043 (8) | 0.0026 (9) | 0.0025 (9) |
C11B | 0.0163 (10) | 0.0137 (10) | 0.0169 (11) | 0.0044 (8) | 0.0029 (8) | 0.0024 (8) |
C12B | 0.0212 (11) | 0.0164 (10) | 0.0190 (11) | 0.0077 (9) | 0.0028 (9) | −0.0011 (9) |
C13B | 0.0186 (11) | 0.0244 (12) | 0.0153 (11) | 0.0046 (9) | 0.0000 (9) | 0.0014 (9) |
C14B | 0.0171 (10) | 0.0189 (11) | 0.0248 (12) | 0.0065 (9) | 0.0070 (9) | 0.0105 (9) |
C15B | 0.0228 (11) | 0.0144 (10) | 0.0238 (12) | 0.0073 (9) | 0.0056 (9) | 0.0012 (9) |
C16B | 0.0191 (11) | 0.0137 (10) | 0.0195 (11) | 0.0024 (8) | 0.0006 (9) | −0.0005 (9) |
C17B | 0.0243 (12) | 0.0274 (12) | 0.0258 (13) | 0.0122 (10) | 0.0019 (10) | 0.0056 (10) |
Br—C9A | 1.978 (2) | C16A—H16A | 0.9300 |
S1A—C2A | 1.762 (2) | C17A—H17A | 0.9600 |
S1A—C1A | 1.802 (2) | C17A—H17B | 0.9600 |
S1B—C2B | 1.762 (2) | C17A—H17C | 0.9600 |
S1B—C1B | 1.796 (3) | C1B—H1BA | 0.9600 |
O—C10B | 1.236 (3) | C1B—H1BB | 0.9600 |
O1A—C8A | 1.478 (3) | C1B—H1BC | 0.9600 |
O1A—H1A | 0.8200 | C2B—C7B | 1.398 (3) |
O2A—C10A | 1.225 (3) | C2B—C3B | 1.400 (3) |
C1A—H1AA | 0.9600 | C3B—C4B | 1.374 (3) |
C1A—H1AB | 0.9600 | C3B—H3BA | 0.9300 |
C1A—H1AC | 0.9600 | C4B—C5B | 1.403 (3) |
C2A—C7A | 1.401 (3) | C4B—H4BA | 0.9300 |
C2A—C3A | 1.402 (3) | C5B—C6B | 1.402 (3) |
C3A—C4A | 1.381 (3) | C5B—C8B | 1.459 (3) |
C3A—H3AA | 0.9300 | C6B—C7B | 1.387 (3) |
C4A—C5A | 1.406 (3) | C6B—H6BA | 0.9300 |
C4A—H4AA | 0.9300 | C7B—H7BA | 0.9300 |
C5A—C6A | 1.397 (3) | C8B—C9B | 1.344 (3) |
C5A—C8A | 1.511 (3) | C8B—H8BA | 0.9300 |
C6A—C7A | 1.391 (3) | C9B—C10B | 1.477 (3) |
C6A—H6AA | 0.9300 | C9B—H9BA | 0.9300 |
C7A—H7AA | 0.9300 | C10B—C11B | 1.492 (3) |
C8A—C9A | 1.505 (3) | C11B—C12B | 1.394 (3) |
C8A—H8AA | 0.9800 | C11B—C16B | 1.398 (3) |
C9A—C10A | 1.520 (3) | C12B—C13B | 1.390 (3) |
C9A—H9AA | 0.9800 | C12B—H12B | 0.9300 |
C10A—C11A | 1.490 (3) | C13B—C14B | 1.384 (3) |
C11A—C16A | 1.390 (3) | C13B—H13B | 0.9300 |
C11A—C12A | 1.397 (3) | C14B—C15B | 1.397 (3) |
C12A—C13A | 1.389 (3) | C14B—C17B | 1.513 (3) |
C12A—H12A | 0.9300 | C15B—C16B | 1.387 (3) |
C13A—C14A | 1.402 (3) | C15B—H15B | 0.9300 |
C13A—H13A | 0.9300 | C16B—H16B | 0.9300 |
C14A—C15A | 1.399 (3) | C17B—H17D | 0.9600 |
C14A—C17A | 1.498 (3) | C17B—H17E | 0.9600 |
C15A—C16A | 1.384 (3) | C17B—H17F | 0.9600 |
C15A—H15A | 0.9300 | ||
C2A—S1A—C1A | 103.93 (11) | H17A—C17A—H17B | 109.5 |
C2B—S1B—C1B | 104.26 (12) | C14A—C17A—H17C | 109.5 |
C8A—O1A—H1A | 109.5 | H17A—C17A—H17C | 109.5 |
S1A—C1A—H1AA | 109.5 | H17B—C17A—H17C | 109.5 |
S1A—C1A—H1AB | 109.5 | S1B—C1B—H1BA | 109.5 |
H1AA—C1A—H1AB | 109.5 | S1B—C1B—H1BB | 109.5 |
S1A—C1A—H1AC | 109.5 | H1BA—C1B—H1BB | 109.5 |
H1AA—C1A—H1AC | 109.5 | S1B—C1B—H1BC | 109.5 |
H1AB—C1A—H1AC | 109.5 | H1BA—C1B—H1BC | 109.5 |
C7A—C2A—C3A | 118.9 (2) | H1BB—C1B—H1BC | 109.5 |
C7A—C2A—S1A | 125.46 (17) | C7B—C2B—C3B | 119.1 (2) |
C3A—C2A—S1A | 115.67 (16) | C7B—C2B—S1B | 124.89 (17) |
C4A—C3A—C2A | 120.9 (2) | C3B—C2B—S1B | 116.02 (17) |
C4A—C3A—H3AA | 119.5 | C4B—C3B—C2B | 120.4 (2) |
C2A—C3A—H3AA | 119.5 | C4B—C3B—H3BA | 119.8 |
C3A—C4A—C5A | 120.9 (2) | C2B—C3B—H3BA | 119.8 |
C3A—C4A—H4AA | 119.6 | C3B—C4B—C5B | 121.3 (2) |
C5A—C4A—H4AA | 119.6 | C3B—C4B—H4BA | 119.4 |
C6A—C5A—C4A | 117.7 (2) | C5B—C4B—H4BA | 119.4 |
C6A—C5A—C8A | 121.43 (19) | C6B—C5B—C4B | 118.2 (2) |
C4A—C5A—C8A | 120.76 (19) | C6B—C5B—C8B | 123.9 (2) |
C7A—C6A—C5A | 122.0 (2) | C4B—C5B—C8B | 118.0 (2) |
C7A—C6A—H6AA | 119.0 | C7B—C6B—C5B | 120.8 (2) |
C5A—C6A—H6AA | 119.0 | C7B—C6B—H6BA | 119.6 |
C6A—C7A—C2A | 119.5 (2) | C5B—C6B—H6BA | 119.6 |
C6A—C7A—H7AA | 120.2 | C6B—C7B—C2B | 120.3 (2) |
C2A—C7A—H7AA | 120.2 | C6B—C7B—H7BA | 119.8 |
O1A—C8A—C9A | 106.17 (17) | C2B—C7B—H7BA | 119.8 |
O1A—C8A—C5A | 110.92 (18) | C9B—C8B—C5B | 128.1 (2) |
C9A—C8A—C5A | 113.62 (19) | C9B—C8B—H8BA | 115.9 |
O1A—C8A—H8AA | 108.7 | C5B—C8B—H8BA | 115.9 |
C9A—C8A—H8AA | 108.7 | C8B—C9B—C10B | 119.8 (2) |
C5A—C8A—H8AA | 108.7 | C8B—C9B—H9BA | 120.1 |
C8A—C9A—C10A | 112.66 (19) | C10B—C9B—H9BA | 120.1 |
C8A—C9A—Br | 109.50 (15) | O—C10B—C9B | 120.9 (2) |
C10A—C9A—Br | 105.16 (15) | O—C10B—C11B | 119.5 (2) |
C8A—C9A—H9AA | 109.8 | C9B—C10B—C11B | 119.67 (19) |
C10A—C9A—H9AA | 109.8 | C12B—C11B—C16B | 118.8 (2) |
Br—C9A—H9AA | 109.8 | C12B—C11B—C10B | 118.50 (19) |
O2A—C10A—C11A | 121.2 (2) | C16B—C11B—C10B | 122.6 (2) |
O2A—C10A—C9A | 119.5 (2) | C13B—C12B—C11B | 120.6 (2) |
C11A—C10A—C9A | 119.30 (19) | C13B—C12B—H12B | 119.7 |
C16A—C11A—C12A | 118.6 (2) | C11B—C12B—H12B | 119.7 |
C16A—C11A—C10A | 117.9 (2) | C14B—C13B—C12B | 120.8 (2) |
C12A—C11A—C10A | 123.4 (2) | C14B—C13B—H13B | 119.6 |
C13A—C12A—C11A | 120.7 (2) | C12B—C13B—H13B | 119.6 |
C13A—C12A—H12A | 119.7 | C13B—C14B—C15B | 118.7 (2) |
C11A—C12A—H12A | 119.7 | C13B—C14B—C17B | 121.5 (2) |
C12A—C13A—C14A | 120.8 (2) | C15B—C14B—C17B | 119.8 (2) |
C12A—C13A—H13A | 119.6 | C16B—C15B—C14B | 121.0 (2) |
C14A—C13A—H13A | 119.6 | C16B—C15B—H15B | 119.5 |
C15A—C14A—C13A | 117.9 (2) | C14B—C15B—H15B | 119.5 |
C15A—C14A—C17A | 121.1 (2) | C15B—C16B—C11B | 120.2 (2) |
C13A—C14A—C17A | 121.0 (2) | C15B—C16B—H16B | 119.9 |
C16A—C15A—C14A | 121.2 (2) | C11B—C16B—H16B | 119.9 |
C16A—C15A—H15A | 119.4 | C14B—C17B—H17D | 109.5 |
C14A—C15A—H15A | 119.4 | C14B—C17B—H17E | 109.5 |
C15A—C16A—C11A | 120.8 (2) | H17D—C17B—H17E | 109.5 |
C15A—C16A—H16A | 119.6 | C14B—C17B—H17F | 109.5 |
C11A—C16A—H16A | 119.6 | H17D—C17B—H17F | 109.5 |
C14A—C17A—H17A | 109.5 | H17E—C17B—H17F | 109.5 |
C14A—C17A—H17B | 109.5 | ||
C1A—S1A—C2A—C7A | −3.8 (2) | C14A—C15A—C16A—C11A | −0.4 (4) |
C1A—S1A—C2A—C3A | 176.85 (16) | C12A—C11A—C16A—C15A | −0.6 (3) |
C7A—C2A—C3A—C4A | 3.5 (3) | C10A—C11A—C16A—C15A | 178.1 (2) |
S1A—C2A—C3A—C4A | −177.18 (17) | C1B—S1B—C2B—C7B | −4.9 (2) |
C2A—C3A—C4A—C5A | −1.2 (3) | C1B—S1B—C2B—C3B | 175.38 (18) |
C3A—C4A—C5A—C6A | −2.2 (3) | C7B—C2B—C3B—C4B | −0.1 (3) |
C3A—C4A—C5A—C8A | 173.7 (2) | S1B—C2B—C3B—C4B | 179.65 (17) |
C4A—C5A—C6A—C7A | 3.4 (3) | C2B—C3B—C4B—C5B | 1.3 (3) |
C8A—C5A—C6A—C7A | −172.5 (2) | C3B—C4B—C5B—C6B | −1.7 (3) |
C5A—C6A—C7A—C2A | −1.2 (3) | C3B—C4B—C5B—C8B | 177.5 (2) |
C3A—C2A—C7A—C6A | −2.3 (3) | C4B—C5B—C6B—C7B | 0.8 (3) |
S1A—C2A—C7A—C6A | 178.45 (17) | C8B—C5B—C6B—C7B | −178.3 (2) |
C6A—C5A—C8A—O1A | 111.3 (2) | C5B—C6B—C7B—C2B | 0.4 (3) |
C4A—C5A—C8A—O1A | −64.5 (3) | C3B—C2B—C7B—C6B | −0.7 (3) |
C6A—C5A—C8A—C9A | −129.2 (2) | S1B—C2B—C7B—C6B | 179.50 (17) |
C4A—C5A—C8A—C9A | 55.0 (3) | C6B—C5B—C8B—C9B | 7.4 (4) |
O1A—C8A—C9A—C10A | −55.2 (2) | C4B—C5B—C8B—C9B | −171.7 (2) |
C5A—C8A—C9A—C10A | −177.36 (18) | C5B—C8B—C9B—C10B | −179.8 (2) |
O1A—C8A—C9A—Br | −171.83 (13) | C8B—C9B—C10B—O | −2.5 (3) |
C5A—C8A—C9A—Br | 66.0 (2) | C8B—C9B—C10B—C11B | 177.0 (2) |
C8A—C9A—C10A—O2A | −38.8 (3) | O—C10B—C11B—C12B | −5.5 (3) |
Br—C9A—C10A—O2A | 80.4 (2) | C9B—C10B—C11B—C12B | 175.0 (2) |
C8A—C9A—C10A—C11A | 143.7 (2) | O—C10B—C11B—C16B | 171.7 (2) |
Br—C9A—C10A—C11A | −97.14 (19) | C9B—C10B—C11B—C16B | −7.8 (3) |
O2A—C10A—C11A—C16A | 2.1 (3) | C16B—C11B—C12B—C13B | 0.3 (3) |
C9A—C10A—C11A—C16A | 179.6 (2) | C10B—C11B—C12B—C13B | 177.7 (2) |
O2A—C10A—C11A—C12A | −179.3 (2) | C11B—C12B—C13B—C14B | −0.3 (3) |
C9A—C10A—C11A—C12A | −1.8 (3) | C12B—C13B—C14B—C15B | −0.2 (3) |
C16A—C11A—C12A—C13A | 0.5 (3) | C12B—C13B—C14B—C17B | −177.6 (2) |
C10A—C11A—C12A—C13A | −178.1 (2) | C13B—C14B—C15B—C16B | 0.8 (3) |
C11A—C12A—C13A—C14A | 0.6 (4) | C17B—C14B—C15B—C16B | 178.3 (2) |
C12A—C13A—C14A—C15A | −1.5 (4) | C14B—C15B—C16B—C11B | −0.8 (3) |
C12A—C13A—C14A—C17A | 177.4 (2) | C12B—C11B—C16B—C15B | 0.2 (3) |
C13A—C14A—C15A—C16A | 1.4 (4) | C10B—C11B—C16B—C15B | −177.0 (2) |
C17A—C14A—C15A—C16A | −177.5 (2) |