| x | y | z | Uiso*/Ueq | ||
| Br | 0.99643 (3) | 0.279456 (19) | 1.076951 (15) | 0.03226 (7) | |
| Cl | 0.44218 (8) | 0.83326 (6) | −0.02326 (4) | 0.04120 (13) | |
| S | 0.64454 (6) | 0.80596 (4) | 0.58771 (4) | 0.02307 (10) | |
| O1 | 0.80545 (16) | 0.41969 (12) | 0.55116 (10) | 0.0217 (2) | |
| O2 | 0.8019 (2) | 0.81168 (15) | 0.66239 (13) | 0.0357 (3) | |
| C1 | 0.7086 (2) | 0.62059 (16) | 0.60048 (14) | 0.0203 (3) | |
| C2 | 0.7957 (2) | 0.49198 (17) | 0.71094 (15) | 0.0207 (3) | |
| C3 | 0.8333 (2) | 0.46726 (18) | 0.83324 (15) | 0.0232 (3) | |
| H3 | 0.7941 | 0.5455 | 0.8620 | 0.028* | |
| C4 | 0.9307 (2) | 0.32235 (19) | 0.91027 (15) | 0.0243 (3) | |
| C5 | 0.9924 (2) | 0.20505 (18) | 0.87039 (16) | 0.0249 (3) | |
| H5 | 1.0605 | 0.1081 | 0.9273 | 0.030* | |
| C6 | 0.9561 (2) | 0.22752 (17) | 0.74956 (15) | 0.0225 (3) | |
| C7 | 0.8541 (2) | 0.37343 (17) | 0.67424 (14) | 0.0202 (3) | |
| C8 | 0.7168 (2) | 0.57118 (16) | 0.50771 (15) | 0.0206 (3) | |
| C9 | 1.0223 (3) | 0.10666 (18) | 0.70187 (17) | 0.0289 (4) | |
| H9A | 1.1085 | 0.0162 | 0.7657 | 0.043* | |
| H9B | 1.0930 | 0.1359 | 0.6318 | 0.043* | |
| H9C | 0.9089 | 0.0886 | 0.6769 | 0.043* | |
| C10 | 0.6517 (2) | 0.63921 (17) | 0.37745 (15) | 0.0211 (3) | |
| C11 | 0.5182 (2) | 0.78327 (18) | 0.32282 (16) | 0.0253 (3) | |
| H11 | 0.4701 | 0.8401 | 0.3710 | 0.030* | |
| C12 | 0.4555 (2) | 0.84388 (19) | 0.19966 (16) | 0.0280 (4) | |
| H12 | 0.3666 | 0.9422 | 0.1628 | 0.034* | |
| C13 | 0.5241 (3) | 0.7592 (2) | 0.13105 (15) | 0.0277 (4) | |
| C14 | 0.6558 (3) | 0.6165 (2) | 0.18176 (16) | 0.0282 (4) | |
| H14 | 0.7013 | 0.5602 | 0.1329 | 0.034* | |
| C15 | 0.7202 (2) | 0.55713 (18) | 0.30474 (15) | 0.0251 (3) | |
| H15 | 0.8118 | 0.4596 | 0.3403 | 0.030* | |
| C16 | 0.4362 (3) | 0.81428 (19) | 0.67208 (17) | 0.0283 (4) | |
| H16A | 0.4677 | 0.7232 | 0.7463 | 0.034* | |
| H16B | 0.4054 | 0.8995 | 0.6974 | 0.034* | |
| C17 | 0.2605 (3) | 0.8300 (2) | 0.59514 (19) | 0.0319 (4) | |
| H17A | 0.2222 | 0.9245 | 0.5255 | 0.048* | |
| H17B | 0.1522 | 0.8268 | 0.6442 | 0.048* | |
| H17C | 0.2936 | 0.7489 | 0.5660 | 0.048* |