| x | y | z | Uiso*/Ueq | ||
| C11 | 0.4692 (3) | 0.24563 (8) | 0.36467 (7) | 0.0255 (5) | |
| C12 | 0.4156 (3) | 0.28709 (9) | 0.34210 (7) | 0.0316 (5) | |
| H12 | 0.4758 | 0.3164 | 0.3444 | 0.038* | |
| C13 | 0.2746 (3) | 0.28525 (11) | 0.31643 (9) | 0.0426 (7) | |
| H13 | 0.2381 | 0.3134 | 0.3010 | 0.051* | |
| C14 | 0.1865 (3) | 0.24267 (12) | 0.31313 (10) | 0.0504 (8) | |
| H14 | 0.0888 | 0.2418 | 0.2958 | 0.060* | |
| C15 | 0.2393 (4) | 0.20147 (11) | 0.33483 (10) | 0.0453 (7) | |
| H15 | 0.1790 | 0.1722 | 0.3322 | 0.054* | |
| C16 | 0.3810 (3) | 0.20282 (9) | 0.36059 (8) | 0.0326 (6) | |
| H16 | 0.4178 | 0.1744 | 0.3755 | 0.039* | |
| C1 | 0.6212 (3) | 0.24786 (8) | 0.39198 (6) | 0.0222 (4) | |
| O1 | 0.7037 (2) | 0.28433 (5) | 0.39542 (5) | 0.0300 (4) | |
| C2 | 0.6774 (3) | 0.20274 (8) | 0.41744 (7) | 0.0220 (5) | |
| C21 | 0.6542 (3) | 0.20065 (8) | 0.46670 (6) | 0.0234 (5) | |
| C22 | 0.5622 (3) | 0.23566 (9) | 0.48904 (7) | 0.0291 (5) | |
| H22 | 0.5110 | 0.2608 | 0.4723 | 0.035* | |
| C23 | 0.5449 (3) | 0.23409 (10) | 0.53561 (8) | 0.0344 (6) | |
| H23 | 0.4825 | 0.2582 | 0.5507 | 0.041* | |
| C24 | 0.6182 (3) | 0.19755 (11) | 0.55991 (8) | 0.0401 (6) | |
| H24 | 0.6067 | 0.1966 | 0.5917 | 0.048* | |
| C25 | 0.7083 (4) | 0.16228 (11) | 0.53816 (8) | 0.0406 (7) | |
| H25 | 0.7575 | 0.1369 | 0.5550 | 0.049* | |
| C26 | 0.7272 (3) | 0.16376 (9) | 0.49169 (8) | 0.0332 (6) | |
| H26 | 0.7901 | 0.1396 | 0.4769 | 0.040* | |
| N1 | 0.7555 (2) | 0.16872 (7) | 0.39690 (6) | 0.0265 (4) | |
| N2 | 0.7675 (2) | 0.17867 (7) | 0.35026 (6) | 0.0255 (4) | |
| C3 | 0.8450 (3) | 0.14520 (8) | 0.32965 (7) | 0.0245 (5) | |
| H3 | 0.8903 | 0.1192 | 0.3465 | 0.029* | |
| C31 | 0.8657 (3) | 0.14596 (8) | 0.28078 (7) | 0.0252 (5) | |
| C32 | 0.9510 (3) | 0.10863 (9) | 0.25997 (8) | 0.0307 (5) | |
| H32 | 0.9991 | 0.0838 | 0.2777 | 0.037* | |
| C33 | 0.9664 (3) | 0.10743 (10) | 0.21338 (8) | 0.0383 (6) | |
| H33 | 1.0228 | 0.0814 | 0.1993 | 0.046* | |
| C34 | 0.9002 (3) | 0.14389 (9) | 0.18749 (8) | 0.0371 (6) | |
| H34 | 0.9115 | 0.1431 | 0.1556 | 0.045* | |
| C35 | 0.8166 (3) | 0.18203 (10) | 0.20799 (8) | 0.0346 (6) | |
| H35 | 0.7721 | 0.2074 | 0.1902 | 0.041* | |
| C36 | 0.7987 (3) | 0.18291 (9) | 0.25427 (8) | 0.0294 (5) | |
| H36 | 0.7406 | 0.2087 | 0.2682 | 0.035* |