| x | y | z | Uiso*/Ueq | ||
| Br | 0.038461 (17) | 0.64201 (4) | 0.85386 (4) | 0.08031 (18) | |
| N3 | 0.25010 (10) | 1.5120 (3) | 0.93706 (17) | 0.0390 (4) | |
| N2 | 0.29511 (10) | 1.6713 (3) | 0.90925 (18) | 0.0386 (4) | |
| H2A | 0.3079 | 1.6847 | 0.8304 | 0.046* | |
| O1 | 0.30311 (10) | 1.7983 (3) | 1.11880 (16) | 0.0529 (4) | |
| C7 | 0.10215 (13) | 0.8680 (3) | 0.8543 (3) | 0.0457 (6) | |
| C10 | 0.19040 (12) | 1.2072 (3) | 0.8503 (2) | 0.0369 (5) | |
| N1 | 0.46415 (11) | 2.2729 (3) | 0.8926 (2) | 0.0545 (6) | |
| C4 | 0.36913 (11) | 1.9665 (3) | 0.9610 (2) | 0.0349 (5) | |
| C13 | 0.31906 (12) | 1.8058 (3) | 1.0047 (2) | 0.0362 (5) | |
| C9 | 0.19163 (13) | 1.0539 (4) | 0.7549 (2) | 0.0446 (6) | |
| H9A | 0.2229 | 1.0656 | 0.6893 | 0.054* | |
| C12 | 0.23656 (13) | 1.3861 (3) | 0.8414 (2) | 0.0417 (5) | |
| H12A | 0.2570 | 1.4094 | 0.7626 | 0.050* | |
| C3 | 0.37459 (13) | 2.1531 (3) | 1.0273 (2) | 0.0448 (6) | |
| H3B | 0.3471 | 2.1787 | 1.0972 | 0.054* | |
| C5 | 0.41305 (13) | 1.9365 (4) | 0.8605 (2) | 0.0455 (6) | |
| H5A | 0.4115 | 1.8140 | 0.8133 | 0.055* | |
| C11 | 0.14423 (13) | 1.1841 (4) | 0.9499 (2) | 0.0438 (6) | |
| H11A | 0.1429 | 1.2844 | 1.0150 | 0.053* | |
| C8 | 0.14730 (14) | 0.8850 (3) | 0.7560 (3) | 0.0488 (6) | |
| H8A | 0.1480 | 0.7843 | 0.6911 | 0.059* | |
| C6 | 0.10088 (13) | 1.0151 (4) | 0.9526 (2) | 0.0473 (6) | |
| H6A | 0.0708 | 0.9994 | 1.0199 | 0.057* | |
| C2 | 0.42134 (14) | 2.3003 (4) | 0.9882 (3) | 0.0515 (6) | |
| H2B | 0.4229 | 2.4263 | 1.0315 | 0.062* | |
| C1 | 0.45933 (14) | 2.0919 (4) | 0.8314 (3) | 0.0552 (7) | |
| H1B | 0.4891 | 2.0684 | 0.7646 | 0.066* |