| x | y | z | Uiso*/Ueq | Occ. (<1) | |
| Cl1 | 0.58497 (5) | 0.11383 (3) | −0.00170 (7) | 0.0545 (2) | |
| N1 | 1.0000 | −0.17528 (13) | 0.2500 | 0.0507 (5) | |
| C3 | 0.86254 (17) | −0.04274 (9) | 0.2433 (2) | 0.0347 (3) | |
| H3A | 0.7713 | −0.0721 | 0.2379 | 0.042* | |
| C1 | 1.0000 | 0.08774 (13) | 0.2500 | 0.0332 (4) | |
| C2 | 0.86253 (17) | 0.04352 (9) | 0.2446 (2) | 0.0328 (3) | |
| C4 | 1.0000 | −0.08388 (13) | 0.2500 | 0.0347 (5) | |
| O1 | 0.8703 (2) | −0.21053 (9) | 0.2040 (3) | 0.0840 (6) | |
| C5 | 1.0000 | 0.18142 (15) | 0.2500 | 0.0528 (6) | |
| H5A | 0.8974 | 0.2012 | 0.2461 | 0.079* | 0.50 |
| H5B | 1.0186 | 0.2012 | 0.1395 | 0.079* | 0.50 |
| H5C | 1.0840 | 0.2012 | 0.3644 | 0.079* | 0.50 |
| C6 | 0.71110 (19) | 0.08572 (12) | 0.2402 (2) | 0.0438 (4) | |
| H6A | 0.7393 | 0.1351 | 0.3195 | 0.053* | |
| H6B | 0.6520 | 0.0489 | 0.2925 | 0.053* |