| x | y | z | Uiso*/Ueq | ||
| Cl1 | 1.03470 (12) | 0.29507 (9) | −0.22746 (8) | 0.0527 (2) | |
| Cl2 | 0.72031 (12) | 0.28513 (10) | 0.52153 (8) | 0.0594 (3) | |
| Cl3 | 0.68240 (12) | 0.81217 (11) | −0.40685 (9) | 0.0608 (3) | |
| O1 | 0.4705 (3) | 0.7757 (2) | 0.0703 (2) | 0.0531 (6) | |
| N1 | 0.7131 (3) | 0.5825 (3) | −0.0831 (3) | 0.0375 (5) | |
| H1N | 0.772 (4) | 0.572 (3) | −0.178 (3) | 0.045* | |
| C1 | 0.7880 (4) | 0.4371 (3) | 0.0367 (3) | 0.0322 (6) | |
| C2 | 0.9420 (4) | 0.2924 (3) | −0.0178 (3) | 0.0335 (6) | |
| C3 | 1.0238 (4) | 0.1464 (3) | 0.0928 (3) | 0.0389 (6) | |
| H3 | 1.1261 | 0.0506 | 0.0548 | 0.047* | |
| C4 | 0.9541 (4) | 0.1425 (3) | 0.2590 (3) | 0.0395 (6) | |
| H4 | 1.0076 | 0.0443 | 0.3343 | 0.047* | |
| C5 | 0.8036 (4) | 0.2866 (3) | 0.3124 (3) | 0.0376 (6) | |
| C6 | 0.7181 (4) | 0.4339 (3) | 0.2045 (3) | 0.0370 (6) | |
| H6 | 0.6158 | 0.5290 | 0.2436 | 0.044* | |
| C7 | 0.5703 (4) | 0.7374 (3) | −0.0617 (3) | 0.0343 (6) | |
| C8 | 0.5319 (4) | 0.8743 (3) | −0.2174 (3) | 0.0436 (7) | |
| H8A | 0.5540 | 0.9800 | −0.2190 | 0.052* | |
| H8B | 0.3905 | 0.9042 | −0.2109 | 0.052* |