| x | y | z | Uiso*/Ueq | ||
| Cl1 | 0.32990 (4) | 0.49410 (3) | 0.93689 (3) | 0.03079 (11) | |
| O1 | 0.14650 (13) | 0.72397 (10) | 0.67810 (9) | 0.0348 (2) | |
| O2 | 0.17832 (14) | 0.56790 (11) | 0.54222 (9) | 0.0379 (2) | |
| O3 | 0.06312 (12) | 0.05267 (11) | 1.18988 (10) | 0.0363 (2) | |
| O4 | −0.15473 (12) | 0.09130 (11) | 1.07952 (11) | 0.0371 (2) | |
| N1 | −0.02872 (13) | 0.12105 (11) | 1.09235 (11) | 0.0273 (2) | |
| N2 | 0.22641 (12) | 0.95808 (11) | 0.50904 (10) | 0.0252 (2) | |
| H2 | 0.193 (2) | 0.874 (2) | 0.558 (2) | 0.058 (6)* | |
| C1 | 0.10772 (13) | 0.47157 (12) | 0.77222 (11) | 0.0220 (2) | |
| C2 | 0.17864 (13) | 0.42010 (12) | 0.90230 (11) | 0.0222 (2) | |
| C3 | 0.13592 (13) | 0.30429 (12) | 1.00803 (11) | 0.0239 (2) | |
| H3 | 0.187120 | 0.267833 | 1.095810 | 0.029* | |
| C4 | 0.01662 (13) | 0.24410 (12) | 0.98114 (12) | 0.0239 (2) | |
| C5 | −0.05810 (14) | 0.29108 (13) | 0.85435 (12) | 0.0259 (2) | |
| H5 | −0.140805 | 0.247959 | 0.839335 | 0.031* | |
| C6 | −0.00900 (14) | 0.40299 (13) | 0.74954 (12) | 0.0251 (2) | |
| H6 | −0.055755 | 0.433693 | 0.660379 | 0.030* | |
| C7 | 0.14979 (14) | 0.59753 (13) | 0.65289 (12) | 0.0241 (2) | |
| C8 | 0.18122 (15) | 1.08320 (14) | 0.55384 (12) | 0.0274 (2) | |
| H8 | 0.108530 | 1.083030 | 0.627431 | 0.033* | |
| C9 | 0.23804 (14) | 1.21539 (13) | 0.49531 (12) | 0.0268 (2) | |
| H9 | 0.203126 | 1.304456 | 0.528283 | 0.032* | |
| C10 | 0.34486 (14) | 1.21633 (13) | 0.38964 (11) | 0.0240 (2) | |
| C11 | 0.39172 (13) | 1.08266 (13) | 0.33915 (11) | 0.0239 (2) | |
| C12 | 0.49945 (15) | 1.07123 (15) | 0.22966 (13) | 0.0300 (2) | |
| H12 | 0.544342 | 1.156119 | 0.185742 | 0.036* | |
| C13 | 0.53934 (17) | 0.93898 (17) | 0.18668 (14) | 0.0360 (3) | |
| H13 | 0.611735 | 0.933167 | 0.113483 | 0.043* | |
| C14 | 0.47410 (17) | 0.81181 (17) | 0.24992 (15) | 0.0361 (3) | |
| H14 | 0.501707 | 0.721573 | 0.218226 | 0.043* | |
| C15 | 0.37123 (16) | 0.81710 (14) | 0.35670 (13) | 0.0300 (2) | |
| H15 | 0.328586 | 0.730472 | 0.399948 | 0.036* | |
| C16 | 0.32896 (13) | 0.95269 (13) | 0.40207 (11) | 0.0240 (2) | |
| C17 | 0.41066 (16) | 1.35602 (14) | 0.32995 (13) | 0.0297 (2) | |
| H17A | 0.527472 | 1.321940 | 0.331657 | 0.045* | |
| H17B | 0.375456 | 1.429869 | 0.384385 | 0.045* | |
| H17C | 0.372032 | 1.407486 | 0.234819 | 0.045* |