| x | y | z | Uiso*/Ueq | ||
| Br1 | 0.70334 (5) | 1.00574 (5) | −0.37638 (4) | 0.07063 (16) | |
| Br2 | 1.39490 (6) | 1.16831 (6) | −0.18075 (5) | 0.08319 (19) | |
| Br3 | 1.13101 (5) | 0.31103 (4) | 0.49994 (3) | 0.05564 (13) | |
| O1 | 0.7708 (3) | 0.8094 (3) | −0.1804 (2) | 0.0524 (6) | |
| H1 | 0.7891 | 0.7546 | −0.1269 | 0.079* | |
| O2 | 0.6880 (3) | 0.5145 (3) | −0.0140 (2) | 0.0564 (7) | |
| O3 | 0.7124 (3) | 0.4000 (3) | 0.7628 (2) | 0.0634 (7) | |
| H3 | 0.6886 | 0.4388 | 0.8192 | 0.095* | |
| N1 | 0.9495 (3) | 0.7027 (3) | 0.0069 (2) | 0.0402 (6) | |
| N2 | 0.9553 (4) | 0.6172 (3) | 0.0991 (3) | 0.0410 (6) | |
| C1 | 1.0672 (4) | 0.8813 (3) | −0.0850 (3) | 0.0351 (7) | |
| C2 | 0.9137 (4) | 0.8887 (4) | −0.1748 (3) | 0.0378 (7) | |
| C3 | 0.9096 (4) | 0.9860 (4) | −0.2607 (3) | 0.0425 (8) | |
| C4 | 1.0505 (4) | 1.0671 (4) | −0.2633 (3) | 0.0449 (8) | |
| H4 | 1.0450 | 1.1288 | −0.3236 | 0.054* | |
| C5 | 1.2002 (4) | 1.0569 (4) | −0.1762 (3) | 0.0460 (8) | |
| C6 | 1.2101 (4) | 0.9668 (4) | −0.0856 (3) | 0.0424 (8) | |
| H6 | 1.3121 | 0.9632 | −0.0251 | 0.051* | |
| C7 | 1.0795 (4) | 0.7865 (3) | 0.0117 (3) | 0.0389 (8) | |
| H7 | 1.1807 | 0.7877 | 0.0755 | 0.047* | |
| C8 | 0.8112 (4) | 0.5247 (4) | 0.0818 (3) | 0.0388 (7) | |
| C9 | 0.8101 (4) | 0.4374 (3) | 0.1852 (3) | 0.0365 (7) | |
| C10 | 0.6573 (4) | 0.3690 (4) | 0.1800 (3) | 0.0487 (9) | |
| H10 | 0.5620 | 0.3809 | 0.1160 | 0.058* | |
| C11 | 0.6468 (5) | 0.2827 (5) | 0.2705 (4) | 0.0607 (11) | |
| H11 | 0.5442 | 0.2361 | 0.2670 | 0.073* | |
| C12 | 0.7878 (5) | 0.2654 (4) | 0.3657 (4) | 0.0538 (10) | |
| H12 | 0.7811 | 0.2077 | 0.4268 | 0.065* | |
| C13 | 0.9373 (4) | 0.3341 (4) | 0.3692 (3) | 0.0407 (8) | |
| C14 | 0.9518 (4) | 0.4212 (3) | 0.2807 (3) | 0.0375 (7) | |
| H14 | 1.0550 | 0.4679 | 0.2853 | 0.045* | |
| C15 | 0.5947 (6) | 0.4070 (6) | 0.6437 (4) | 0.0784 (14) | |
| H15A | 0.5748 | 0.5045 | 0.6420 | 0.118* | |
| H15B | 0.4939 | 0.3389 | 0.6291 | 0.118* | |
| H15C | 0.6346 | 0.3822 | 0.5784 | 0.118* | |
| H2 | 1.054 (3) | 0.617 (5) | 0.159 (3) | 0.080* |