| x | y | z | Uiso*/Ueq | ||
| Br1 | 0.77254 (3) | 0.41089 (3) | 1.064695 (11) | 0.01979 (6) | |
| Br2 | 0.16180 (3) | 0.18905 (3) | 1.014627 (12) | 0.02468 (7) | |
| O1 | 0.81081 (18) | 0.22709 (18) | 0.94999 (7) | 0.0173 (4) | |
| O2 | 1.0293 (2) | 0.39129 (19) | 0.84558 (8) | 0.0241 (4) | |
| O3 | 0.8399 (2) | −0.13107 (19) | 0.82222 (8) | 0.0262 (5) | |
| N2 | 0.9123 (2) | 0.1556 (2) | 0.84366 (9) | 0.0171 (5) | |
| N1 | 0.5971 (2) | 0.0662 (2) | 0.87776 (9) | 0.0190 (5) | |
| C1 | 0.6236 (3) | 0.2953 (3) | 1.01398 (11) | 0.0171 (5) | |
| C2 | 0.4727 (3) | 0.2851 (3) | 1.02927 (11) | 0.0180 (5) | |
| H2 | 0.4474 | 0.3365 | 1.0630 | 0.022* | |
| C3 | 0.3646 (3) | 0.1998 (3) | 0.99438 (11) | 0.0189 (6) | |
| C4 | 0.3988 (3) | 0.1219 (3) | 0.94234 (11) | 0.0168 (5) | |
| C5 | 0.2943 (3) | 0.0290 (3) | 0.90434 (11) | 0.0203 (6) | |
| H5 | 0.1941 | 0.0150 | 0.9127 | 0.024* | |
| C6 | 0.3416 (3) | −0.0401 (3) | 0.85523 (12) | 0.0222 (6) | |
| H6 | 0.2736 | −0.1005 | 0.8297 | 0.027* | |
| C7 | 0.4956 (3) | −0.0190 (3) | 0.84358 (11) | 0.0185 (6) | |
| H7 | 0.5262 | −0.0676 | 0.8102 | 0.022* | |
| C8 | 0.5505 (3) | 0.1348 (3) | 0.92702 (11) | 0.0167 (5) | |
| C9 | 0.6633 (3) | 0.2237 (3) | 0.96423 (10) | 0.0144 (5) | |
| C10 | 0.8431 (3) | 0.3518 (3) | 0.91172 (11) | 0.0199 (6) | |
| H10A | 0.8976 | 0.4317 | 0.9362 | 0.024* | |
| H10B | 0.7467 | 0.3946 | 0.8920 | 0.024* | |
| C11 | 0.9396 (3) | 0.3002 (3) | 0.86413 (11) | 0.0167 (5) | |
| C12 | 0.9771 (3) | 0.0828 (3) | 0.79679 (11) | 0.0171 (6) | |
| C13 | 1.0774 (3) | 0.1524 (3) | 0.76220 (11) | 0.0219 (6) | |
| H13 | 1.1071 | 0.2536 | 0.7697 | 0.026* | |
| C14 | 1.1340 (3) | 0.0712 (3) | 0.71627 (12) | 0.0267 (7) | |
| H14 | 1.2012 | 0.1188 | 0.6934 | 0.032* | |
| C15 | 1.0912 (3) | −0.0787 (3) | 0.70449 (12) | 0.0270 (7) | |
| H15 | 1.1279 | −0.1317 | 0.6733 | 0.032* | |
| C16 | 0.9923 (3) | −0.1508 (3) | 0.73961 (12) | 0.0244 (6) | |
| H16 | 0.9645 | −0.2526 | 0.7322 | 0.029* | |
| C17 | 0.9358 (3) | −0.0713 (3) | 0.78527 (11) | 0.0194 (6) | |
| C18 | 0.8150 (3) | −0.2923 (3) | 0.82018 (13) | 0.0284 (7) | |
| H18A | 0.7705 | −0.3216 | 0.7801 | 0.043* | |
| H18B | 0.7460 | −0.3198 | 0.8482 | 0.043* | |
| H18C | 0.9116 | −0.3443 | 0.8308 | 0.043* | |
| H2A | 0.8405 (13) | 0.106 (2) | 0.8612 (8) | 0.032 (8)* |