| x | y | z | Uiso*/Ueq | Occ. (<1) | |
| C1 | 0.7826 (5) | 0.6808 (6) | 0.2167 (3) | 0.0595 (13) | |
| H1 | 0.8345 | 0.7022 | 0.1810 | 0.071* | |
| C2 | 0.7274 (4) | 0.7938 (6) | 0.2531 (3) | 0.0576 (12) | |
| H2 | 0.7326 | 0.9055 | 0.2463 | 0.069* | |
| C3 | 0.6578 (4) | 0.7104 (6) | 0.3052 (3) | 0.0501 (11) | |
| C4 | 0.5821 (4) | 0.7671 (7) | 0.3555 (3) | 0.0605 (13) | |
| C5 | 0.5258 (5) | 0.6520 (8) | 0.3953 (4) | 0.0771 (18) | |
| H5 | 0.4734 | 0.6856 | 0.4284 | 0.092* | |
| C6 | 0.5457 (6) | 0.4882 (9) | 0.3870 (4) | 0.0769 (18) | |
| H6 | 0.5063 | 0.4147 | 0.4151 | 0.092* | |
| C7 | 0.6223 (5) | 0.4290 (7) | 0.3385 (4) | 0.0643 (14) | |
| H7 | 0.6367 | 0.3186 | 0.3345 | 0.077* | |
| C8 | 0.6757 (4) | 0.5440 (6) | 0.2967 (3) | 0.0489 (11) | |
| C10 | 0.9404 (4) | 0.3588 (5) | 0.3317 (3) | 0.0502 (11) | |
| C11 | 0.9363 (5) | 0.2442 (6) | 0.3965 (3) | 0.0673 (14) | |
| H11 | 0.8754 | 0.1690 | 0.3884 | 0.081* | |
| C12 | 1.0253 (5) | 0.2450 (8) | 0.4736 (3) | 0.0833 (19) | |
| H12 | 1.0248 | 0.1697 | 0.5183 | 0.100* | |
| C13 | 1.1153 (5) | 0.3580 (7) | 0.4842 (4) | 0.0805 (19) | |
| H13 | 1.1751 | 0.3569 | 0.5361 | 0.097* | |
| C14 | 1.1177 (5) | 0.4719 (7) | 0.4194 (3) | 0.0765 (17) | |
| H14 | 1.1783 | 0.5477 | 0.4277 | 0.092* | |
| C15 | 1.0293 (4) | 0.4726 (6) | 0.3419 (3) | 0.0621 (13) | |
| H15 | 1.0297 | 0.5484 | 0.2973 | 0.075* | |
| N1 | 0.7516 (3) | 0.5255 (5) | 0.2396 (3) | 0.0524 (10) | |
| O1 | 0.8833 (4) | 0.3941 (6) | 0.1596 (2) | 0.0771 (12) | |
| O2 | 0.7575 (3) | 0.2269 (5) | 0.2295 (3) | 0.0775 (11) | |
| S1 | 0.83141 (11) | 0.36176 (16) | 0.23203 (8) | 0.0569 (4) | |
| C9 | 0.5669 (4) | 0.9457 (7) | 0.3700 (3) | 0.0725 (16) | |
| H9A | 0.4865 | 0.9665 | 0.3734 | 0.087* | 0.56 (4) |
| H9B | 0.5813 | 1.0060 | 0.3198 | 0.087* | 0.56 (4) |
| H9C | 0.4898 | 0.9633 | 0.3813 | 0.087* | 0.44 (4) |
| H9D | 0.5701 | 1.0035 | 0.3160 | 0.087* | 0.44 (4) |
| Br1 | 0.6721 (4) | 1.0180 (7) | 0.4768 (3) | 0.0792 (10) | 0.56 (4) |
| Br1A | 0.6841 (7) | 1.0268 (5) | 0.4688 (5) | 0.0844 (16) | 0.44 (4) |