| x | y | z | Uiso*/Ueq | ||
| Br1 | 0.28762 (3) | 0.70007 (12) | 0.35364 (3) | 0.0891 (3) | |
| O1 | −0.1362 (2) | 0.6167 (5) | 0.3893 (3) | 0.1018 (14) | |
| N1 | −0.0827 (2) | 1.0487 (6) | 0.37965 (19) | 0.0562 (9) | |
| Cl1 | −0.52585 (7) | 0.1650 (2) | 0.38444 (7) | 0.0663 (3) | |
| C1 | 0.0462 (3) | 0.7777 (7) | 0.4237 (2) | 0.0594 (10) | |
| H1A | 0.0171 | 0.6980 | 0.4604 | 0.071* | |
| C2 | 0.1300 (3) | 0.7001 (8) | 0.4179 (2) | 0.0607 (10) | |
| H2A | 0.1574 | 0.5677 | 0.4504 | 0.073* | |
| C3 | 0.1732 (3) | 0.8182 (8) | 0.3642 (2) | 0.0573 (9) | |
| C4 | 0.1331 (3) | 1.0177 (8) | 0.3172 (2) | 0.0667 (11) | |
| H4A | 0.1627 | 1.1011 | 0.2814 | 0.080* | |
| C5 | 0.0495 (3) | 1.0933 (8) | 0.3232 (3) | 0.0652 (11) | |
| H5A | 0.0226 | 1.2285 | 0.2914 | 0.078* | |
| C6 | 0.0047 (2) | 0.9718 (6) | 0.3758 (2) | 0.0471 (8) | |
| C7 | −0.1479 (3) | 0.8708 (6) | 0.3853 (2) | 0.0597 (10) | |
| C8 | −0.2359 (3) | 1.0010 (7) | 0.3854 (3) | 0.0756 (14) | |
| H8A | −0.2475 | 1.1210 | 0.3421 | 0.091* | |
| H8B | −0.2354 | 1.1186 | 0.4291 | 0.091* | |
| C9 | −0.3081 (3) | 0.7905 (7) | 0.3849 (3) | 0.0626 (12) | |
| C10 | −0.3510 (3) | 0.6898 (7) | 0.3188 (3) | 0.0634 (11) | |
| H10A | −0.3350 | 0.7532 | 0.2740 | 0.076* | |
| C11 | −0.4175 (3) | 0.4957 (7) | 0.3185 (2) | 0.0578 (9) | |
| H11A | −0.4465 | 0.4305 | 0.2739 | 0.069* | |
| C12 | −0.4396 (2) | 0.4024 (7) | 0.3850 (2) | 0.0491 (9) | |
| C13 | −0.3986 (3) | 0.4935 (8) | 0.4515 (2) | 0.0577 (9) | |
| H13A | −0.4145 | 0.4264 | 0.4960 | 0.069* | |
| C14 | −0.3332 (3) | 0.6879 (8) | 0.4508 (3) | 0.0625 (11) | |
| H14A | −0.3049 | 0.7522 | 0.4957 | 0.075* | |
| H1N1 | −0.087 (3) | 1.197 (8) | 0.376 (2) | 0.058 (12)* |