| x | y | z | Uiso*/Ueq | ||
| O1 | 0.6971 (2) | −0.03528 (7) | 0.86162 (19) | 0.0163 (3) | |
| H1 | 0.7222 | −0.0594 | 1.0016 | 0.024* | |
| O2 | 0.2633 (2) | 0.38620 (8) | 0.6676 (2) | 0.0167 (3) | |
| H2 | 0.1802 | 0.4123 | 0.5394 | 0.025* | |
| O3 | 0.9071 (2) | 0.13035 (8) | 1.12983 (19) | 0.0194 (3) | |
| O4 | 0.1530 (2) | 0.02523 (7) | 0.5015 (2) | 0.0167 (3) | |
| H4 | 0.0715 | 0.0504 | 0.3714 | 0.025* | |
| N1 | 0.5577 (3) | 0.20182 (9) | 0.8573 (2) | 0.0128 (3) | |
| C1 | 0.5216 (3) | 0.04341 (11) | 0.8610 (3) | 0.0134 (3) | |
| H1A | 0.3599 | 0.0303 | 0.9528 | 0.016* | |
| C2 | 0.6890 (3) | 0.12859 (11) | 0.9697 (3) | 0.0141 (3) | |
| C3 | 0.6663 (3) | 0.29584 (11) | 0.8577 (3) | 0.0143 (3) | |
| H3A | 0.8780 | 0.2966 | 0.8633 | 0.017* | |
| H3B | 0.6191 | 0.3310 | 0.9992 | 0.017* | |
| C4 | 0.5078 (3) | 0.33520 (10) | 0.6142 (3) | 0.0136 (3) | |
| H4A | 0.6384 | 0.3753 | 0.5346 | 0.016* | |
| C5 | 0.4128 (3) | 0.25050 (10) | 0.4564 (3) | 0.0142 (3) | |
| H5A | 0.2409 | 0.2644 | 0.3318 | 0.017* | |
| H5B | 0.5701 | 0.2286 | 0.3721 | 0.017* | |
| C6 | 0.3420 (3) | 0.17927 (10) | 0.6401 (2) | 0.0124 (3) | |
| H6 | 0.1420 | 0.1887 | 0.6752 | 0.015* | |
| C7 | 0.3995 (3) | 0.07635 (12) | 0.6019 (3) | 0.0132 (3) | |
| H7 | 0.5501 | 0.0697 | 0.4949 | 0.016* |