| x | y | z | Uiso*/Ueq | ||
| Br | 0.53020 (5) | 0.73216 (4) | −0.179068 (16) | 0.06373 (10) | |
| S | −0.30384 (12) | 0.86959 (6) | 0.21002 (5) | 0.05180 (16) | |
| O | 0.0436 (3) | 0.53588 (14) | 0.23230 (12) | 0.0412 (4) | |
| C1 | −0.1770 (4) | 0.7187 (3) | 0.23497 (15) | 0.0404 (5) | |
| C2 | −0.2370 (5) | 0.6414 (2) | 0.31587 (17) | 0.0407 (5) | |
| C3 | −0.3917 (5) | 0.6547 (2) | 0.39043 (19) | 0.0470 (6) | |
| H3 | −0.4889 | 0.7271 | 0.3946 | 0.056* | |
| C4 | −0.3984 (5) | 0.5590 (2) | 0.45776 (18) | 0.0455 (5) | |
| C5 | −0.2494 (5) | 0.4511 (2) | 0.44955 (17) | 0.0450 (5) | |
| H5 | −0.2559 | 0.3878 | 0.4960 | 0.054* | |
| C6 | −0.0931 (4) | 0.4327 (2) | 0.37673 (17) | 0.0410 (5) | |
| C7 | −0.0959 (4) | 0.5314 (2) | 0.31082 (17) | 0.0398 (5) | |
| C8 | −0.0091 (4) | 0.6519 (2) | 0.18701 (16) | 0.0404 (5) | |
| C9 | 0.1192 (5) | 0.6724 (2) | 0.10053 (18) | 0.0404 (5) | |
| C10 | 0.3069 (5) | 0.5879 (2) | 0.07758 (18) | 0.0468 (5) | |
| H10 | 0.3491 | 0.5187 | 0.1182 | 0.056* | |
| C11 | 0.4310 (5) | 0.6059 (2) | −0.00479 (19) | 0.0510 (6) | |
| H11 | 0.5568 | 0.5498 | −0.0190 | 0.061* | |
| C12 | 0.3659 (5) | 0.7077 (2) | −0.06535 (17) | 0.0465 (6) | |
| C13 | 0.1811 (5) | 0.7927 (3) | −0.04460 (19) | 0.0527 (6) | |
| H13 | 0.1395 | 0.8613 | −0.0859 | 0.063* | |
| C14 | 0.0585 (5) | 0.7753 (2) | 0.03788 (19) | 0.0491 (6) | |
| H14 | −0.0655 | 0.8326 | 0.0518 | 0.059* | |
| C15 | −0.5633 (5) | 0.5692 (3) | 0.5390 (2) | 0.0598 (7) | |
| H15A | −0.7403 | 0.5805 | 0.5105 | 0.072* | |
| H15B | −0.5081 | 0.6398 | 0.5803 | 0.072* | |
| H15C | −0.5471 | 0.4940 | 0.5780 | 0.072* | |
| C16 | 0.0696 (5) | 0.3184 (2) | 0.3687 (2) | 0.0533 (6) | |
| H16A | 0.0178 | 0.2785 | 0.3060 | 0.080* | |
| H16B | 0.0473 | 0.2611 | 0.4212 | 0.080* | |
| H16C | 0.2478 | 0.3424 | 0.3739 | 0.080* | |
| C17 | −0.0310 (6) | 0.9643 (3) | 0.2543 (3) | 0.0748 (10) | |
| H17A | −0.0756 | 1.0512 | 0.2448 | 0.112* | |
| H17B | 0.1087 | 0.9444 | 0.2183 | 0.112* | |
| H17C | 0.0207 | 0.9483 | 0.3235 | 0.112* |