| x | y | z | Uiso*/Ueq | ||
| N1 | 0.3019 (3) | 0.33359 (18) | 0.86721 (14) | 0.0648 (7) | |
| C1 | 0.5958 (3) | 0.31146 (14) | 0.60845 (12) | 0.0395 (5) | |
| H1A | 0.5204 | 0.3259 | 0.5650 | 0.047* | |
| O1 | 0.3145 (3) | 0.27719 (17) | 0.91181 (14) | 0.1013 (9) | |
| N2 | 0.8861 (2) | 0.47555 (13) | 0.58612 (12) | 0.0517 (6) | |
| H2A | 0.9392 | 0.5055 | 0.5600 | 0.062* | |
| C2 | 0.5083 (3) | 0.31093 (14) | 0.67433 (13) | 0.0394 (6) | |
| O2 | 0.2403 (4) | 0.39980 (19) | 0.87776 (15) | 0.1199 (11) | |
| N3 | 0.6690 (2) | 0.09119 (12) | 0.55132 (10) | 0.0435 (5) | |
| H3A | 0.6407 | 0.0442 | 0.5296 | 0.052* | |
| O3 | 0.8106 (2) | 0.45055 (14) | 0.43699 (10) | 0.0729 (6) | |
| C3 | 0.4078 (3) | 0.37605 (17) | 0.68231 (14) | 0.0546 (7) | |
| H3B | 0.3864 | 0.4157 | 0.6445 | 0.065* | |
| O4 | 0.6050 (2) | 0.37421 (13) | 0.45415 (9) | 0.0626 (5) | |
| C4 | 0.3383 (3) | 0.38418 (18) | 0.74445 (15) | 0.0590 (7) | |
| H4A | 0.2725 | 0.4291 | 0.7494 | 0.071* | |
| O5 | 0.3605 (2) | 0.08873 (11) | 0.49279 (11) | 0.0597 (5) | |
| C5 | 0.3687 (3) | 0.32430 (16) | 0.79870 (14) | 0.0485 (6) | |
| O6 | 0.33771 (19) | 0.22355 (10) | 0.52526 (10) | 0.0544 (5) | |
| C6 | 0.4600 (3) | 0.25512 (16) | 0.79184 (14) | 0.0488 (6) | |
| H6A | 0.4746 | 0.2137 | 0.8284 | 0.059* | |
| C7 | 0.5301 (3) | 0.24868 (15) | 0.72855 (13) | 0.0453 (6) | |
| H7A | 0.5920 | 0.2023 | 0.7226 | 0.054* | |
| C8 | 0.7142 (3) | 0.38043 (14) | 0.61580 (13) | 0.0413 (6) | |
| C9 | 0.7960 (3) | 0.41747 (15) | 0.68231 (14) | 0.0452 (6) | |
| C10 | 0.7929 (3) | 0.40819 (18) | 0.75905 (14) | 0.0569 (7) | |
| H10A | 0.7264 | 0.3696 | 0.7760 | 0.068* | |
| C11 | 0.8885 (3) | 0.45645 (19) | 0.80769 (16) | 0.0653 (8) | |
| H11A | 0.8854 | 0.4506 | 0.8581 | 0.078* | |
| C12 | 0.9902 (3) | 0.51407 (18) | 0.78475 (16) | 0.0610 (8) | |
| H12A | 1.0526 | 0.5464 | 0.8198 | 0.073* | |
| C13 | 0.9999 (3) | 0.52399 (16) | 0.71204 (16) | 0.0553 (7) | |
| H13A | 1.0699 | 0.5616 | 0.6966 | 0.066* | |
| C14 | 0.9023 (3) | 0.47627 (15) | 0.66117 (14) | 0.0479 (6) | |
| C15 | 0.7728 (3) | 0.42011 (15) | 0.55827 (13) | 0.0437 (6) | |
| C16 | 0.7342 (3) | 0.41604 (17) | 0.47798 (15) | 0.0518 (7) | |
| C17 | 0.5564 (4) | 0.3709 (3) | 0.37461 (16) | 0.0888 (11) | |
| H17A | 0.5529 | 0.4278 | 0.3545 | 0.107* | |
| H17B | 0.6304 | 0.3386 | 0.3519 | 0.107* | |
| C18 | 0.4103 (5) | 0.3332 (3) | 0.3575 (2) | 0.1267 (17) | |
| H18A | 0.3794 | 0.3330 | 0.3048 | 0.190* | |
| H18B | 0.3372 | 0.3649 | 0.3804 | 0.190* | |
| H18C | 0.4147 | 0.2761 | 0.3757 | 0.190* | |
| C19 | 0.6591 (3) | 0.22443 (14) | 0.59271 (12) | 0.0384 (5) | |
| C20 | 0.8111 (3) | 0.19214 (15) | 0.61572 (13) | 0.0431 (6) | |
| C21 | 0.9467 (3) | 0.22243 (18) | 0.65751 (15) | 0.0549 (7) | |
| H21A | 0.9506 | 0.2768 | 0.6771 | 0.066* | |
| C22 | 1.0729 (3) | 0.1716 (2) | 0.66927 (17) | 0.0656 (8) | |
| H22A | 1.1630 | 0.1920 | 0.6968 | 0.079* | |
| C23 | 1.0702 (3) | 0.0891 (2) | 0.64087 (18) | 0.0699 (9) | |
| H23A | 1.1584 | 0.0560 | 0.6499 | 0.084* | |
| C24 | 0.9407 (3) | 0.05644 (18) | 0.60030 (16) | 0.0593 (7) | |
| H24A | 0.9387 | 0.0017 | 0.5816 | 0.071* | |
| C25 | 0.8115 (3) | 0.10832 (16) | 0.58803 (13) | 0.0444 (6) | |
| C26 | 0.5775 (3) | 0.16072 (15) | 0.55434 (12) | 0.0414 (6) | |
| C27 | 0.4159 (3) | 0.15280 (15) | 0.52078 (13) | 0.0415 (6) | |
| C28 | 0.1776 (3) | 0.22520 (18) | 0.49292 (16) | 0.0582 (7) | |
| H28A | 0.1201 | 0.1837 | 0.5166 | 0.070* | |
| H28B | 0.1661 | 0.2126 | 0.4404 | 0.070* | |
| C29 | 0.1216 (4) | 0.3115 (2) | 0.5050 (2) | 0.0800 (10) | |
| H29A | 0.0149 | 0.3156 | 0.4843 | 0.120* | |
| H29B | 0.1797 | 0.3518 | 0.4813 | 0.120* | |
| H29C | 0.1340 | 0.3230 | 0.5571 | 0.120* |