| x | y | z | Uiso*/Ueq | ||
| Br1 | 1.23629 (4) | 0.91785 (2) | 0.915580 (19) | 0.04170 (10) | |
| S1 | 0.69071 (9) | 0.27380 (6) | 0.84528 (4) | 0.03194 (13) | |
| O1 | 0.8013 (2) | 0.10195 (16) | 0.53135 (13) | 0.0336 (3) | |
| O2 | 0.4646 (3) | 0.2757 (2) | 0.86938 (15) | 0.0462 (4) | |
| C1 | 0.6970 (3) | 0.2139 (2) | 0.69530 (17) | 0.0274 (4) | |
| C2 | 0.5786 (3) | 0.2405 (2) | 0.59942 (17) | 0.0265 (4) | |
| C3 | 0.4234 (4) | 0.3139 (2) | 0.5861 (2) | 0.0332 (5) | |
| H3 | 0.3725 | 0.3633 | 0.6524 | 0.040* | |
| C4 | 0.3442 (4) | 0.3134 (3) | 0.4742 (2) | 0.0396 (5) | |
| C5 | 0.4239 (4) | 0.2411 (3) | 0.3781 (2) | 0.0453 (6) | |
| H5 | 0.3709 | 0.2433 | 0.3022 | 0.054* | |
| C6 | 0.5762 (4) | 0.1665 (3) | 0.3889 (2) | 0.0410 (5) | |
| H6 | 0.6276 | 0.1169 | 0.3229 | 0.049* | |
| C7 | 0.6492 (3) | 0.1686 (2) | 0.50126 (18) | 0.0303 (4) | |
| C8 | 0.8253 (3) | 0.1306 (2) | 0.65040 (18) | 0.0298 (4) | |
| C9 | 0.1740 (4) | 0.3903 (3) | 0.4573 (3) | 0.0570 (8) | |
| H9A | 0.0339 | 0.3220 | 0.4338 | 0.086* | |
| H9B | 0.2114 | 0.4437 | 0.3966 | 0.086* | |
| H9C | 0.1660 | 0.4550 | 0.5305 | 0.086* | |
| C10 | 0.9846 (4) | 0.0710 (3) | 0.7040 (2) | 0.0406 (5) | |
| H10A | 1.1308 | 0.1223 | 0.6938 | 0.061* | |
| H10B | 0.9612 | −0.0286 | 0.6664 | 0.061* | |
| H10C | 0.9671 | 0.0797 | 0.7874 | 0.061* | |
| C11 | 0.8359 (3) | 0.4538 (2) | 0.85581 (16) | 0.0277 (4) | |
| C12 | 0.7417 (4) | 0.5610 (2) | 0.89976 (19) | 0.0334 (5) | |
| H12 | 0.5963 | 0.5394 | 0.9183 | 0.040* | |
| C13 | 0.8589 (4) | 0.7004 (2) | 0.91705 (19) | 0.0354 (5) | |
| H13 | 0.7951 | 0.7747 | 0.9475 | 0.042* | |
| C14 | 1.0693 (4) | 0.7290 (2) | 0.88928 (17) | 0.0304 (4) | |
| C15 | 1.1664 (4) | 0.6220 (2) | 0.84572 (19) | 0.0344 (5) | |
| H15 | 1.3117 | 0.6438 | 0.8269 | 0.041* | |
| C16 | 1.0498 (4) | 0.4837 (2) | 0.83008 (19) | 0.0342 (5) | |
| H16 | 1.1152 | 0.4094 | 0.8019 | 0.041* |