| x | y | z | Uiso*/Ueq | ||
| C1 | 0.5869 (2) | 0.7772 (2) | 0.4618 (2) | 0.0397 (5) | |
| C2 | 0.6405 (3) | 0.8511 (3) | 0.3955 (3) | 0.0498 (8) | |
| H2 | 0.6027 | 0.8595 | 0.3148 | 0.060* | |
| C3 | 0.7499 (3) | 0.9119 (3) | 0.4499 (2) | 0.0538 (7) | |
| H3 | 0.7862 | 0.9615 | 0.4055 | 0.065* | |
| C4 | 0.8069 (2) | 0.9005 (3) | 0.5697 (2) | 0.0442 (6) | |
| H4 | 0.8808 | 0.9428 | 0.6055 | 0.053* | |
| C5 | 0.7547 (2) | 0.8268 (2) | 0.6360 (2) | 0.0309 (5) | |
| C6 | 0.64253 (18) | 0.7665 (2) | 0.5812 (2) | 0.0350 (5) | |
| H6 | 0.6051 | 0.7186 | 0.6258 | 0.042* | |
| C7 | 0.8123 (2) | 0.8112 (3) | 0.7677 (2) | 0.0324 (6) | |
| H7 | 0.7546 | 0.8419 | 0.8076 | 0.039* | |
| C8 | 0.9343 (2) | 1.0017 (3) | 0.8382 (2) | 0.0363 (6) | |
| C9 | 1.0571 (2) | 1.0645 (3) | 0.8708 (3) | 0.0441 (7) | |
| H9A | 1.0464 | 1.1541 | 0.8742 | 0.066* | |
| H9B | 1.0969 | 1.0455 | 0.8129 | 0.066* | |
| H9C | 1.1074 | 1.0346 | 0.9464 | 0.066* | |
| C10 | 1.0096 (2) | 0.6892 (3) | 0.8300 (2) | 0.0315 (6) | |
| C11 | 1.0879 (3) | 0.4753 (3) | 0.8707 (2) | 0.0390 (6) | |
| C12 | 1.1970 (3) | 0.3942 (3) | 0.8773 (3) | 0.0569 (8) | |
| H12A | 1.1920 | 0.3658 | 0.7997 | 0.085* | |
| H12B | 1.1975 | 0.3226 | 0.9267 | 0.085* | |
| H12C | 1.2716 | 0.4420 | 0.9098 | 0.085* | |
| C13 | 0.4198 (2) | 0.6425 (3) | 0.4616 (3) | 0.0548 (7) | |
| H13A | 0.3971 | 0.6925 | 0.5186 | 0.082* | |
| H13B | 0.4748 | 0.5763 | 0.5011 | 0.082* | |
| H13C | 0.3468 | 0.6062 | 0.4074 | 0.082* | |
| C14 | 0.8900 (2) | 0.2827 (3) | 0.5333 (2) | 0.0431 (6) | |
| C15 | 0.8399 (3) | 0.3437 (3) | 0.6089 (3) | 0.0499 (8) | |
| H15 | 0.8734 | 0.3319 | 0.6897 | 0.060* | |
| C16 | 0.7400 (3) | 0.4223 (3) | 0.5648 (2) | 0.0524 (7) | |
| H16 | 0.7053 | 0.4623 | 0.6162 | 0.063* | |
| C17 | 0.6906 (2) | 0.4425 (2) | 0.4454 (2) | 0.0420 (6) | |
| H17 | 0.6236 | 0.4967 | 0.4164 | 0.050* | |
| C18 | 0.7410 (2) | 0.3820 (3) | 0.3691 (2) | 0.0313 (5) | |
| C19 | 0.84171 (19) | 0.3018 (2) | 0.4136 (2) | 0.0365 (5) | |
| H19 | 0.8764 | 0.2611 | 0.3626 | 0.044* | |
| C20 | 0.6864 (2) | 0.3966 (3) | 0.2384 (2) | 0.0316 (5) | |
| H20 | 0.7459 | 0.3662 | 0.2005 | 0.038* | |
| C21 | 0.5698 (2) | 0.2018 (3) | 0.1704 (2) | 0.0352 (6) | |
| C22 | 0.4489 (2) | 0.1337 (3) | 0.1313 (3) | 0.0457 (7) | |
| H22A | 0.4280 | 0.1056 | 0.1990 | 0.069* | |
| H22B | 0.4554 | 0.0621 | 0.0844 | 0.069* | |
| H22C | 0.3857 | 0.1895 | 0.0855 | 0.069* | |
| C23 | 0.4851 (2) | 0.5119 (3) | 0.1630 (2) | 0.0307 (5) | |
| C24 | 0.4060 (2) | 0.7251 (3) | 0.1174 (2) | 0.0371 (6) | |
| C25 | 0.2952 (2) | 0.8055 (3) | 0.1067 (3) | 0.0520 (8) | |
| H25A | 0.2616 | 0.8347 | 0.0271 | 0.078* | |
| H25B | 0.3190 | 0.8766 | 0.1587 | 0.078* | |
| H25C | 0.2340 | 0.7569 | 0.1275 | 0.078* | |
| C26 | 1.0400 (3) | 0.1360 (3) | 0.5113 (3) | 0.0692 (9) | |
| H26A | 1.0753 | 0.1935 | 0.4686 | 0.104* | |
| H26B | 0.9772 | 0.0863 | 0.4568 | 0.104* | |
| H26C | 1.1035 | 0.0814 | 0.5586 | 0.104* | |
| N1 | 0.92957 (17) | 0.8777 (2) | 0.81336 (18) | 0.0319 (5) | |
| N2 | 1.03611 (17) | 0.8057 (2) | 0.8278 (2) | 0.0339 (5) | |
| N3 | 1.10017 (18) | 0.5994 (2) | 0.8432 (2) | 0.0383 (5) | |
| H3A | 1.1689 | 0.6224 | 0.8336 | 0.046* | |
| N4 | 0.57049 (17) | 0.3249 (2) | 0.1927 (2) | 0.0332 (5) | |
| N5 | 0.46128 (17) | 0.3956 (2) | 0.16790 (19) | 0.0330 (5) | |
| N6 | 0.39184 (18) | 0.6002 (2) | 0.1401 (2) | 0.0357 (5) | |
| H6A | 0.3199 | 0.5754 | 0.1399 | 0.043* | |
| O1 | 0.47967 (16) | 0.7197 (2) | 0.39944 (16) | 0.0550 (5) | |
| O2 | 0.83930 (16) | 1.0588 (2) | 0.8297 (2) | 0.0525 (5) | |
| O3 | 0.99404 (17) | 0.4378 (2) | 0.88764 (19) | 0.0514 (5) | |
| O4 | 0.98715 (18) | 0.2046 (2) | 0.58456 (19) | 0.0676 (6) | |
| O5 | 0.66898 (16) | 0.1464 (2) | 0.18601 (19) | 0.0513 (5) | |
| O6 | 0.50089 (16) | 0.7653 (2) | 0.10697 (18) | 0.0487 (5) | |
| S1 | 0.85560 (5) | 0.64828 (6) | 0.81229 (6) | 0.03785 (17) | |
| S2 | 0.63984 (5) | 0.55696 (6) | 0.18841 (6) | 0.03857 (17) |