| x | y | z | Uiso*/Ueq | ||
| C1 | 0.9208 (2) | −0.0647 (2) | 0.33845 (13) | 0.0374 (5) | |
| C2 | 0.9382 (2) | 0.0503 (2) | 0.27793 (12) | 0.0361 (5) | |
| C3 | 0.8765 (2) | 0.2015 (2) | 0.28226 (13) | 0.0413 (5) | |
| H3 | 0.8884 | 0.2782 | 0.2428 | 0.050* | |
| C4 | 0.7969 (2) | 0.2398 (3) | 0.34519 (14) | 0.0432 (6) | |
| H4 | 0.7547 | 0.3421 | 0.3470 | 0.052* | |
| C5 | 0.7786 (2) | 0.1292 (2) | 0.40548 (13) | 0.0387 (5) | |
| C6 | 0.8419 (2) | −0.0247 (2) | 0.40114 (13) | 0.0402 (5) | |
| H6 | 0.8306 | −0.1007 | 0.4410 | 0.048* | |
| C7 | 0.9605 (3) | −0.3375 (3) | 0.38312 (16) | 0.0617 (7) | |
| H7A | 1.0047 | −0.3081 | 0.4389 | 0.093* | |
| H7B | 1.0094 | −0.4342 | 0.3687 | 0.093* | |
| H7C | 0.8496 | −0.3550 | 0.3785 | 0.093* | |
| C8 | 0.6979 (2) | 0.1798 (3) | 0.47158 (13) | 0.0438 (6) | |
| H8 | 0.6529 | 0.2815 | 0.4650 | 0.053* | |
| C9 | 0.6790 (2) | 0.1034 (3) | 0.53912 (13) | 0.0438 (6) | |
| H9 | 0.7113 | −0.0031 | 0.5454 | 0.053* | |
| C10 | 0.6093 (3) | 0.1780 (3) | 0.60560 (14) | 0.0413 (5) | |
| O1 | 0.98669 (18) | −0.21136 (16) | 0.32848 (9) | 0.0492 (4) | |
| O2 | 1.01519 (18) | 0.00231 (17) | 0.21705 (9) | 0.0479 (4) | |
| H2 | 1.0125 | 0.0744 | 0.1829 | 0.072* | |
| O3 | 0.5464 (2) | 0.31626 (18) | 0.59297 (9) | 0.0557 (5) | |
| O4 | 0.61918 (18) | 0.10581 (17) | 0.67298 (9) | 0.0503 (4) | |
| N1 | 0.6808 (3) | 0.7821 (2) | 0.69610 (14) | 0.0506 (5) | |
| H10 | 0.674 (3) | 0.894 (2) | 0.6905 (15) | 0.076* | |
| H11 | 0.595 (2) | 0.740 (3) | 0.7154 (16) | 0.076* | |
| H12 | 0.685 (3) | 0.733 (3) | 0.6460 (12) | 0.076* | |
| H13 | 0.764 (2) | 0.748 (3) | 0.7335 (14) | 0.076* | |
| O1W | 0.3143 (2) | 0.3867 (2) | 0.45407 (11) | 0.0698 (6) | |
| H1W | 0.381 (3) | 0.358 (3) | 0.4970 (14) | 0.105* | |
| H2W | 0.340 (3) | 0.481 (2) | 0.4400 (18) | 0.105* |