| x | y | z | Uiso*/Ueq | ||
| N1 | 1.0416 (7) | 0.3049 (7) | 0.7106 (6) | 0.0606 (15) | |
| H1A | 1.0387 | 0.3331 | 0.8057 | 0.073* | |
| I1 | 0.70649 (5) | −0.04784 (5) | 0.90281 (5) | 0.04214 (17) | |
| Br1 | 0.55742 (10) | −0.38624 (9) | 0.80942 (10) | 0.0661 (2) | |
| N2 | 0.7745 (7) | 0.3836 (7) | 0.5894 (7) | 0.0699 (17) | |
| H2A | 0.7751 | 0.4121 | 0.6862 | 0.084* | |
| H2B | 0.6882 | 0.3947 | 0.5021 | 0.084* | |
| C2 | 0.9069 (8) | 0.3223 (8) | 0.5748 (8) | 0.0509 (16) | |
| Br2 | 0.85761 (10) | 0.29148 (9) | 0.98508 (9) | 0.0589 (2) | |
| C3 | 0.9133 (8) | 0.2686 (8) | 0.4207 (8) | 0.0500 (15) | |
| H3A | 0.8224 | 0.2749 | 0.3211 | 0.060* | |
| C4 | 1.0533 (8) | 0.2076 (9) | 0.4194 (8) | 0.0551 (17) | |
| H4A | 1.0562 | 0.1728 | 0.3166 | 0.066* | |
| C5 | 1.1936 (8) | 0.1936 (8) | 0.5625 (7) | 0.0438 (14) | |
| C6 | 1.1819 (9) | 0.2455 (9) | 0.7061 (9) | 0.0591 (18) | |
| H6A | 1.2732 | 0.2406 | 0.8064 | 0.071* | |
| C7 | 1.3488 (8) | 0.1264 (9) | 0.5598 (9) | 0.0647 (19) | |
| H7A | 1.4329 | 0.1335 | 0.6734 | 0.097* | |
| H7B | 1.4130 | 0.1938 | 0.5211 | 0.097* | |
| H7C | 1.2999 | 0.0087 | 0.4830 | 0.097* |