| x | y | z | Uiso*/Ueq | ||
| Br1 | 0.68278 (3) | 0.91822 (3) | 0.615760 (17) | 0.04054 (8) | |
| S1 | 0.95005 (6) | 0.77098 (6) | 0.16447 (4) | 0.02943 (11) | |
| F1 | 0.29820 (17) | 1.33971 (15) | 0.03005 (12) | 0.0499 (3) | |
| O1 | 0.81454 (17) | 0.38324 (15) | 0.38631 (10) | 0.0286 (3) | |
| O2 | 1.09273 (18) | 0.84985 (19) | 0.18473 (12) | 0.0412 (3) | |
| C1 | 0.8798 (2) | 0.6334 (2) | 0.28464 (14) | 0.0245 (3) | |
| C2 | 0.8185 (2) | 0.6538 (2) | 0.38953 (14) | 0.0231 (3) | |
| C3 | 0.7943 (2) | 0.7847 (2) | 0.43920 (15) | 0.0255 (4) | |
| C4 | 0.7266 (2) | 0.7438 (2) | 0.54461 (15) | 0.0273 (4) | |
| C5 | 0.6871 (2) | 0.5839 (2) | 0.60321 (15) | 0.0290 (4) | |
| C6 | 0.7165 (2) | 0.4558 (2) | 0.55291 (16) | 0.0299 (4) | |
| H6 | 0.6936 | 0.3450 | 0.5895 | 0.036* | |
| C7 | 0.7801 (2) | 0.4951 (2) | 0.44808 (15) | 0.0252 (4) | |
| C8 | 0.8752 (2) | 0.4705 (2) | 0.28794 (15) | 0.0267 (4) | |
| C9 | 0.8414 (3) | 0.9549 (2) | 0.38215 (17) | 0.0351 (4) | |
| H9A | 0.7298 | 1.0449 | 0.3573 | 0.053* | |
| H9B | 0.9218 | 0.9435 | 0.3200 | 0.053* | |
| H9C | 0.9035 | 0.9875 | 0.4318 | 0.053* | |
| C10 | 0.6144 (3) | 0.5493 (3) | 0.71775 (17) | 0.0402 (5) | |
| H10A | 0.6073 | 0.4276 | 0.7465 | 0.060* | |
| H10B | 0.4927 | 0.6256 | 0.7191 | 0.060* | |
| H10C | 0.6959 | 0.5720 | 0.7621 | 0.060* | |
| C11 | 0.9167 (3) | 0.3742 (3) | 0.20722 (17) | 0.0348 (4) | |
| H11A | 0.9711 | 0.4421 | 0.1423 | 0.052* | |
| H11B | 0.8041 | 0.3550 | 0.1884 | 0.052* | |
| H11C | 1.0024 | 0.2618 | 0.2376 | 0.052* | |
| C12 | 0.7454 (2) | 0.9425 (2) | 0.13416 (14) | 0.0257 (4) | |
| C13 | 0.5734 (2) | 0.9108 (2) | 0.15511 (15) | 0.0289 (4) | |
| H13 | 0.5602 | 0.7970 | 0.1932 | 0.035* | |
| C14 | 0.4209 (3) | 1.0452 (2) | 0.12041 (15) | 0.0309 (4) | |
| H14 | 0.3019 | 1.0261 | 0.1343 | 0.037* | |
| C15 | 0.4475 (3) | 1.2070 (2) | 0.06525 (16) | 0.0334 (4) | |
| C16 | 0.6159 (3) | 1.2419 (2) | 0.04298 (16) | 0.0352 (4) | |
| H16 | 0.6282 | 1.3559 | 0.0044 | 0.042* | |
| C17 | 0.7673 (3) | 1.1072 (2) | 0.07804 (15) | 0.0304 (4) | |
| H17 | 0.8858 | 1.1275 | 0.0637 | 0.036* |