| x | y | z | Uiso*/Ueq | ||
| H30 | 0.343 (5) | 0.410 (6) | 0.541 (3) | 0.068 (9)* | |
| H31 | 0.467 (5) | 0.287 (7) | 0.548 (4) | 0.101 (13)* | |
| Cl1 | 0.77059 (6) | 0.20498 (11) | 0.51544 (5) | 0.05039 (16) | |
| C1 | 0.7901 (2) | 0.5395 (3) | 1.1684 (2) | 0.0384 (4) | |
| N1 | 0.8345 (2) | 0.5589 (3) | 1.33479 (17) | 0.0417 (4) | |
| H1A | 0.7624 | 0.6418 | 1.3617 | 0.062* | |
| H1B | 0.9505 | 0.5923 | 1.3660 | 0.062* | |
| H1C | 0.8174 | 0.4543 | 1.3774 | 0.062* | |
| C6 | 0.9259 (3) | 0.5724 (3) | 1.0904 (2) | 0.0431 (4) | |
| H6 | 1.0405 | 0.6101 | 1.1431 | 0.052* | |
| C2 | 0.6147 (2) | 0.4859 (3) | 1.0962 (2) | 0.0427 (4) | |
| C5 | 0.8914 (3) | 0.5491 (3) | 0.9335 (3) | 0.0487 (5) | |
| C3 | 0.5844 (3) | 0.4628 (4) | 0.9399 (2) | 0.0541 (5) | |
| H3 | 0.4698 | 0.4248 | 0.8873 | 0.065* | |
| C7 | 0.4674 (3) | 0.4531 (4) | 1.1817 (3) | 0.0560 (6) | |
| H7A | 0.5086 | 0.3654 | 1.2599 | 0.084* | |
| H7B | 0.3597 | 0.4097 | 1.1128 | 0.084* | |
| H7C | 0.4399 | 0.5634 | 1.2271 | 0.084* | |
| C4 | 0.7171 (3) | 0.4937 (4) | 0.8597 (3) | 0.0551 (6) | |
| H4 | 0.6902 | 0.4773 | 0.7548 | 0.066* | |
| O1 | 0.3659 (3) | 0.3043 (4) | 0.5526 (3) | 0.0783 (6) | |
| C8 | 1.0363 (4) | 0.5817 (4) | 0.8458 (3) | 0.0682 (7) | |
| H8A | 1.1339 | 0.6502 | 0.9071 | 0.102* | |
| H8B | 0.9850 | 0.6472 | 0.7546 | 0.102* | |
| H8C | 1.0828 | 0.4687 | 0.8197 | 0.102* |