| x | y | z | Uiso*/Ueq | ||
| Cl1 | 0.0000 | 0.47434 (6) | 0.2500 | 0.0491 (2) | |
| O1 | 0.80009 (19) | 0.97343 (12) | 0.46240 (10) | 0.0527 (4) | |
| H1 | 0.7609 | 1.0230 | 0.4976 | 0.079* | |
| N1 | 1.0000 | 0.76737 (19) | 0.2500 | 0.0380 (4) | |
| O1W | 0.8401 (3) | 0.38706 (18) | 0.42729 (16) | 0.0882 (8) | |
| C1 | 0.8456 (2) | 1.03196 (17) | 0.38880 (13) | 0.0440 (4) | |
| O2 | 0.8329 (2) | 1.14346 (13) | 0.37602 (13) | 0.0691 (5) | |
| C2 | 0.9224 (2) | 0.95307 (16) | 0.31833 (12) | 0.0388 (4) | |
| C3 | 0.9200 (2) | 0.82364 (16) | 0.31650 (12) | 0.0387 (4) | |
| C4 | 0.8353 (3) | 0.73948 (19) | 0.37910 (16) | 0.0569 (5) | |
| H4A | 0.8362 | 0.6563 | 0.3545 | 0.085* | |
| H4B | 0.7240 | 0.7664 | 0.3784 | 0.085* | |
| H4C | 0.8915 | 0.7417 | 0.4446 | 0.085* | |
| C5 | 1.0000 | 1.0148 (2) | 0.2500 | 0.0395 (5) | |
| H5 | 1.0000 | 1.1011 | 0.2500 | 0.047* | |
| H1A | 1.0000 | 0.679 (4) | 0.2500 | 0.066 (9)* | |
| H2 | 0.844 (4) | 0.315 (4) | 0.422 (2) | 0.097 (11)* | |
| H2A | 0.880 (4) | 0.409 (3) | 0.380 (3) | 0.094 (10)* |