| x | y | z | Uiso*/Ueq | ||
| O1 | 1.27580 (6) | 0.77076 (7) | −0.04714 (3) | 0.01642 (8) | |
| O2 | 0.75581 (8) | 1.18850 (8) | −0.38841 (3) | 0.02159 (10) | |
| O3 | 0.46360 (8) | 1.16591 (9) | −0.30724 (3) | 0.02477 (11) | |
| N1 | 1.08155 (7) | 0.62939 (7) | 0.10666 (3) | 0.01228 (8) | |
| N2 | 0.97488 (7) | 0.71707 (7) | 0.03900 (3) | 0.01180 (8) | |
| N3 | 0.65301 (8) | 1.14188 (7) | −0.31919 (3) | 0.01517 (9) | |
| C1 | 1.25937 (9) | 0.43357 (8) | 0.25978 (3) | 0.01394 (9) | |
| H1A | 1.3528 | 0.4556 | 0.2105 | 0.017* | |
| C2 | 1.32689 (9) | 0.33958 (9) | 0.33630 (4) | 0.01558 (9) | |
| H2A | 1.4660 | 0.2992 | 0.3375 | 0.019* | |
| C3 | 1.19044 (10) | 0.30421 (9) | 0.41173 (4) | 0.01618 (10) | |
| C4 | 0.98236 (10) | 0.36711 (9) | 0.40850 (4) | 0.01732 (10) | |
| H4A | 0.8891 | 0.3455 | 0.4579 | 0.021* | |
| C5 | 0.91322 (9) | 0.46166 (9) | 0.33225 (4) | 0.01511 (9) | |
| H5A | 0.7744 | 0.5032 | 0.3313 | 0.018* | |
| C6 | 1.05015 (8) | 0.49509 (8) | 0.25695 (3) | 0.01205 (8) | |
| C7 | 0.96681 (8) | 0.59124 (8) | 0.17866 (3) | 0.01265 (9) | |
| H7A | 0.8259 | 0.6261 | 0.1809 | 0.015* | |
| C8 | 1.08418 (8) | 0.78209 (7) | −0.03665 (3) | 0.01124 (8) | |
| C9 | 0.96283 (8) | 0.87393 (7) | −0.10826 (3) | 0.01078 (8) | |
| C10 | 0.74981 (8) | 0.92155 (8) | −0.09685 (3) | 0.01259 (9) | |
| H10A | 0.6760 | 0.8932 | −0.0428 | 0.015* | |
| C11 | 0.64812 (8) | 1.01101 (8) | −0.16601 (3) | 0.01320 (9) | |
| H11A | 0.5067 | 1.0435 | −0.1589 | 0.016* | |
| C12 | 0.76204 (8) | 1.05088 (8) | −0.24589 (3) | 0.01220 (8) | |
| C13 | 0.97361 (9) | 1.00639 (8) | −0.25947 (3) | 0.01340 (9) | |
| H13A | 1.0465 | 1.0355 | −0.3137 | 0.016* | |
| C14 | 1.07314 (8) | 0.91711 (8) | −0.18969 (3) | 0.01269 (9) | |
| H14A | 1.2148 | 0.8857 | −0.1972 | 0.015* | |
| C15 | 1.26554 (12) | 0.20102 (11) | 0.49388 (4) | 0.02473 (13) | |
| H15A | 1.1517 | 0.1899 | 0.5386 | 0.037* | |
| H15B | 1.3687 | 0.2740 | 0.5096 | 0.037* | |
| H15C | 1.3242 | 0.0733 | 0.4859 | 0.037* | |
| O1W | 0.56488 (7) | 0.60570 (7) | 0.07749 (3) | 0.01669 (8) | |
| H1N2 | 0.8430 (12) | 0.7058 (17) | 0.0471 (8) | 0.027 (3)* | |
| H2W1 | 0.5907 (17) | 0.4907 (12) | 0.0684 (8) | 0.031 (3)* | |
| H1W1 | 0.4410 (13) | 0.6364 (17) | 0.0668 (8) | 0.035 (3)* |