| x | y | z | Uiso*/Ueq | ||
| O1 | 0.37734 (6) | 0.60282 (6) | 0.39711 (6) | 0.01806 (13) | |
| O2 | 0.80810 (7) | 0.48126 (7) | 0.29773 (7) | 0.02633 (15) | |
| O3 | 0.79587 (6) | 0.45930 (6) | 0.48584 (7) | 0.02282 (14) | |
| N1 | 0.55569 (6) | 0.55843 (7) | 0.37336 (7) | 0.01512 (13) | |
| N2 | 0.02845 (7) | 0.72276 (7) | 0.43791 (7) | 0.01818 (14) | |
| N3 | 0.14291 (7) | 0.77377 (8) | 0.32695 (8) | 0.02345 (16) | |
| C1 | 0.43630 (7) | 0.61584 (7) | 0.33157 (8) | 0.01518 (14) | |
| C2 | 0.38707 (8) | 0.68852 (8) | 0.21019 (8) | 0.02096 (16) | |
| H2A | 0.3064 | 0.7328 | 0.1776 | 0.025* | |
| C3 | 0.45395 (9) | 0.69519 (10) | 0.14089 (9) | 0.02493 (18) | |
| H3A | 0.4195 | 0.7439 | 0.0608 | 0.030* | |
| C4 | 0.57443 (9) | 0.63000 (9) | 0.18740 (9) | 0.02318 (17) | |
| H4A | 0.6203 | 0.6326 | 0.1382 | 0.028* | |
| C5 | 0.62317 (8) | 0.56351 (8) | 0.30428 (8) | 0.01706 (15) | |
| C6 | 0.75338 (8) | 0.49530 (8) | 0.36664 (9) | 0.01855 (15) | |
| C7 | −0.25015 (10) | 0.86990 (10) | 0.46610 (12) | 0.0311 (2) | |
| H7A | −0.2490 | 0.7998 | 0.5234 | 0.047* | |
| H7B | −0.3361 | 0.8737 | 0.3856 | 0.047* | |
| H7C | −0.2328 | 0.9509 | 0.5149 | 0.047* | |
| C8 | −0.14653 (8) | 0.84727 (8) | 0.42693 (9) | 0.02107 (16) | |
| C9 | −0.12821 (9) | 0.93128 (9) | 0.34046 (10) | 0.02358 (17) | |
| H9A | −0.1834 | 1.0039 | 0.3055 | 0.028* | |
| C10 | −0.03306 (9) | 0.91053 (9) | 0.30608 (9) | 0.02217 (17) | |
| H10A | −0.0219 | 0.9685 | 0.2486 | 0.027* | |
| C11 | 0.04861 (7) | 0.80162 (8) | 0.35711 (8) | 0.01760 (15) | |
| C12 | −0.06528 (8) | 0.74369 (8) | 0.47303 (8) | 0.01970 (16) | |
| H12A | −0.0746 | 0.6849 | 0.5310 | 0.024* | |
| H1N1 | 0.5904 (14) | 0.5129 (15) | 0.4496 (14) | 0.033 (3)* | |
| H2N3 | 0.1961 (15) | 0.7063 (15) | 0.3644 (15) | 0.037 (4)* | |
| H1N3 | 0.1663 (14) | 0.8348 (15) | 0.2824 (14) | 0.034 (3)* | |
| H1N2 | 0.0830 (15) | 0.6489 (15) | 0.4686 (16) | 0.040 (4)* |