| x | y | z | Uiso*/Ueq | ||
| S1 | 0.64151 (7) | 0.31790 (6) | 0.28518 (5) | 0.03564 (17) | |
| F1 | 0.78061 (17) | 0.98655 (14) | 0.35845 (16) | 0.0503 (4) | |
| O1 | 0.23013 (17) | 0.40794 (15) | 0.34150 (13) | 0.0310 (3) | |
| O2 | 0.1261 (3) | 0.16845 (17) | 0.07988 (16) | 0.0552 (5) | |
| O3 | 0.0331 (2) | −0.07438 (16) | 0.15984 (16) | 0.0434 (4) | |
| H3O | −0.022 (5) | −0.102 (5) | 0.082 (4) | 0.097 (13)* | |
| C1 | 0.4901 (2) | 0.3980 (2) | 0.30894 (17) | 0.0273 (4) | |
| C2 | 0.5220 (2) | 0.5633 (2) | 0.32776 (16) | 0.0261 (3) | |
| C3 | 0.6709 (2) | 0.7080 (2) | 0.33113 (19) | 0.0309 (4) | |
| H3 | 0.7852 | 0.7141 | 0.3203 | 0.037* | |
| C4 | 0.6403 (3) | 0.8411 (2) | 0.3512 (2) | 0.0343 (4) | |
| C5 | 0.4765 (3) | 0.8394 (2) | 0.3669 (2) | 0.0348 (4) | |
| H5 | 0.4664 | 0.9371 | 0.3791 | 0.042* | |
| C6 | 0.3272 (3) | 0.6965 (2) | 0.36477 (18) | 0.0312 (4) | |
| C7 | 0.3583 (2) | 0.5618 (2) | 0.34579 (17) | 0.0273 (4) | |
| C8 | 0.3153 (2) | 0.3132 (2) | 0.31893 (17) | 0.0287 (4) | |
| C9 | 0.1464 (3) | 0.6865 (3) | 0.3815 (2) | 0.0426 (5) | |
| H9A | 0.0604 | 0.5752 | 0.3705 | 0.064* | |
| H9B | 0.1222 | 0.7497 | 0.3122 | 0.064* | |
| H9C | 0.1386 | 0.7283 | 0.4728 | 0.064* | |
| C10 | 0.2049 (3) | 0.1387 (2) | 0.30994 (19) | 0.0349 (4) | |
| H10A | 0.1139 | 0.1115 | 0.3792 | 0.042* | |
| H10B | 0.2789 | 0.0828 | 0.3322 | 0.042* | |
| C11 | 0.1170 (3) | 0.0792 (2) | 0.17141 (19) | 0.0317 (4) | |
| C12 | 0.6510 (5) | 0.3118 (4) | 0.0971 (3) | 0.0624 (8) | |
| H12 | 0.5284 | 0.2565 | 0.0581 | 0.075* | |
| C13 | 0.7450 (8) | 0.2152 (6) | 0.0605 (5) | 0.124 (2) | |
| H13A | 0.7367 | 0.1960 | −0.0388 | 0.186* | |
| H13B | 0.6925 | 0.1132 | 0.1055 | 0.186* | |
| H13C | 0.8683 | 0.2722 | 0.0904 | 0.186* | |
| C14 | 0.7333 (5) | 0.4753 (4) | 0.0408 (3) | 0.0766 (10) | |
| H14A | 0.8535 | 0.5318 | 0.0783 | 0.115* | |
| H14B | 0.6652 | 0.5344 | 0.0663 | 0.115* | |
| H14C | 0.7351 | 0.4665 | −0.0590 | 0.115* |