| x | y | z | Uiso*/Ueq | ||
| N1 | 0.42983 (12) | 0.87307 (15) | 0.45790 (10) | 0.0272 (4) | |
| C2 | 0.42690 (13) | 0.78272 (18) | 0.42079 (11) | 0.0249 (4) | |
| Cl2 | 0.52936 (3) | 0.72811 (5) | 0.39507 (3) | 0.03655 (16) | |
| C3 | 0.35033 (14) | 0.72343 (17) | 0.40030 (10) | 0.0226 (4) | |
| C4 | 0.27189 (13) | 0.76626 (18) | 0.42260 (11) | 0.0224 (4) | |
| H4 | 0.2185 | 0.7297 | 0.4106 | 0.027* | |
| C4A | 0.26987 (13) | 0.86525 (18) | 0.46363 (11) | 0.0219 (4) | |
| C5 | 0.19142 (14) | 0.91446 (18) | 0.48888 (11) | 0.0253 (4) | |
| H5 | 0.1366 | 0.8805 | 0.4780 | 0.030* | |
| C6 | 0.19242 (15) | 1.00976 (18) | 0.52857 (11) | 0.0267 (4) | |
| C7 | 0.27500 (15) | 1.05991 (19) | 0.54421 (12) | 0.0302 (5) | |
| H7 | 0.2765 | 1.1261 | 0.5716 | 0.036* | |
| C8 | 0.35220 (15) | 1.01485 (19) | 0.52062 (12) | 0.0299 (5) | |
| H8 | 0.4066 | 1.0499 | 0.5316 | 0.036* | |
| C8A | 0.35123 (14) | 0.91644 (17) | 0.48007 (11) | 0.0242 (4) | |
| C37 | 0.35875 (13) | 0.61865 (18) | 0.35765 (11) | 0.0243 (4) | |
| H37A | 0.3916 | 0.6338 | 0.3137 | 0.029* | |
| H37B | 0.3909 | 0.5610 | 0.3846 | 0.029* | |
| O31 | 0.27182 (9) | 0.58119 (13) | 0.34187 (8) | 0.0254 (3) | |
| C31 | 0.26370 (13) | 0.48636 (18) | 0.30374 (11) | 0.0224 (4) | |
| C32 | 0.17885 (14) | 0.45623 (18) | 0.28094 (11) | 0.0236 (4) | |
| C33 | 0.16860 (15) | 0.36086 (18) | 0.23979 (11) | 0.0267 (4) | |
| H33 | 0.1116 | 0.3399 | 0.2240 | 0.032* | |
| C34 | 0.24049 (16) | 0.29669 (19) | 0.22183 (11) | 0.0271 (5) | |
| Br34 | 0.22547 (2) | 0.17010 (2) | 0.16308 (2) | 0.03596 (12) | |
| C35 | 0.32387 (16) | 0.32597 (18) | 0.24421 (12) | 0.0297 (5) | |
| H35 | 0.3731 | 0.2813 | 0.2317 | 0.036* | |
| C36 | 0.33537 (14) | 0.42003 (18) | 0.28463 (11) | 0.0273 (5) | |
| H36 | 0.3928 | 0.4401 | 0.2997 | 0.033* | |
| C38 | 0.09631 (14) | 0.5209 (2) | 0.29458 (12) | 0.0309 (5) | |
| O38 | 0.03146 (13) | 0.5097 (2) | 0.25963 (13) | 0.0739 (8) | |
| O39 | 0.10112 (11) | 0.59054 (16) | 0.34798 (9) | 0.0380 (4) | |
| C39 | 0.02126 (19) | 0.6494 (3) | 0.36541 (18) | 0.0522 (7) | |
| H39A | 0.0089 | 0.7052 | 0.3291 | 0.078* | |
| H39B | 0.0283 | 0.6866 | 0.4109 | 0.078* | |
| H39C | −0.0277 | 0.5963 | 0.3680 | 0.078* | |
| C61 | 0.10926 (16) | 1.0618 (2) | 0.55704 (13) | 0.0365 (5) | |
| H61A | 0.0590 | 1.0382 | 0.5284 | 0.055* | |
| H61B | 0.1145 | 1.1432 | 0.5555 | 0.055* | |
| H61C | 0.1003 | 1.0376 | 0.6057 | 0.055* |