| x | y | z | Uiso*/Ueq | ||
| C2 | 0.1651 (3) | 0.3373 (2) | 0.41693 (14) | 0.0405 (5) | |
| C3 | 0.2308 (2) | 0.4295 (2) | 0.47529 (13) | 0.0361 (4) | |
| C4 | 0.1731 (2) | 0.56405 (19) | 0.45645 (12) | 0.0315 (4) | |
| C5 | 0.2140 (3) | 0.6832 (2) | 0.50152 (14) | 0.0399 (4) | |
| C6 | 0.1421 (3) | 0.8012 (2) | 0.47034 (16) | 0.0460 (5) | |
| C7 | 0.0310 (3) | 0.8041 (2) | 0.39437 (16) | 0.0468 (5) | |
| C8 | −0.0120 (3) | 0.6888 (2) | 0.34898 (14) | 0.0426 (5) | |
| C9 | 0.0599 (2) | 0.56820 (19) | 0.38079 (12) | 0.0325 (4) | |
| C11 | 0.3783 (3) | 0.1481 (2) | 0.36842 (14) | 0.0392 (4) | |
| C12 | 0.4614 (3) | 0.0261 (2) | 0.38205 (16) | 0.0487 (5) | |
| C13 | 0.6017 (3) | 0.0046 (3) | 0.34629 (17) | 0.0562 (6) | |
| C14 | 0.6591 (3) | 0.1024 (3) | 0.29691 (18) | 0.0578 (6) | |
| C15 | 0.5762 (3) | 0.2225 (3) | 0.28289 (16) | 0.0512 (6) | |
| C16 | 0.4356 (3) | 0.2460 (2) | 0.31852 (14) | 0.0435 (5) | |
| Br1 | 0.38366 (3) | 0.38960 (3) | 0.57285 (2) | 0.05735 (10) | |
| S1 | 0.02548 (7) | 0.41026 (6) | 0.33534 (4) | 0.04409 (13) | |
| S10 | 0.19752 (8) | 0.16429 (6) | 0.41634 (5) | 0.05842 (19) | |
| H5 | 0.289 (3) | 0.680 (2) | 0.5496 (15) | 0.042 (6)* | |
| H6 | 0.172 (3) | 0.880 (3) | 0.4980 (17) | 0.053 (7)* | |
| H7 | −0.009 (4) | 0.887 (3) | 0.3766 (18) | 0.060 (8)* | |
| H8 | −0.089 (3) | 0.691 (3) | 0.2997 (17) | 0.055 (7)* | |
| H12 | 0.429 (3) | −0.039 (3) | 0.4186 (17) | 0.056 (7)* | |
| H13 | 0.660 (4) | −0.081 (3) | 0.3556 (18) | 0.065 (8)* | |
| H14 | 0.751 (4) | 0.092 (3) | 0.278 (2) | 0.073 (9)* | |
| H15 | 0.613 (3) | 0.286 (3) | 0.2530 (18) | 0.058 (8)* | |
| H16 | 0.379 (3) | 0.325 (3) | 0.3084 (17) | 0.058 (8)* |