| x | y | z | Uiso*/Ueq | ||
| N1A | 0.70771 (12) | 0.46409 (8) | 0.2628 (2) | 0.0562 (6) | |
| O1A | 1.07380 (14) | 0.46983 (8) | 0.9167 (3) | 0.1060 (9) | |
| C1A | 1.11780 (15) | 0.36157 (10) | 0.9308 (3) | 0.0550 (7) | |
| C2A | 1.14020 (18) | 0.36671 (12) | 0.7943 (4) | 0.0746 (9) | |
| H2AA | 1.1228 | 0.3914 | 0.7378 | 0.090* | |
| C3A | 1.1869 (2) | 0.33565 (16) | 0.7463 (4) | 0.0971 (12) | |
| H3AA | 1.2003 | 0.3390 | 0.6561 | 0.117* | |
| C4A | 1.2152 (2) | 0.29859 (16) | 0.8298 (5) | 0.0997 (13) | |
| H4AA | 1.2483 | 0.2783 | 0.7958 | 0.120* | |
| C5A | 1.19497 (19) | 0.29218 (12) | 0.9589 (5) | 0.0857 (11) | |
| H5AA | 1.2139 | 0.2672 | 1.0128 | 0.103* | |
| C6A | 1.14504 (16) | 0.32293 (10) | 1.0144 (3) | 0.0630 (8) | |
| C7A | 1.12271 (18) | 0.31728 (11) | 1.1474 (3) | 0.0716 (9) | |
| H7AA | 1.1408 | 0.2923 | 1.2021 | 0.086* | |
| C8A | 1.07435 (17) | 0.34759 (10) | 1.2011 (3) | 0.0618 (8) | |
| C9A | 1.0514 (2) | 0.34237 (12) | 1.3384 (3) | 0.0852 (11) | |
| H9AA | 1.0695 | 0.3179 | 1.3952 | 0.102* | |
| C10A | 1.0038 (2) | 0.37244 (14) | 1.3864 (4) | 0.0945 (12) | |
| H10A | 0.9897 | 0.3685 | 1.4759 | 0.113* | |
| C11A | 0.9754 (2) | 0.40949 (12) | 1.3031 (4) | 0.0855 (11) | |
| H11A | 0.9417 | 0.4295 | 1.3369 | 0.103* | |
| C12A | 0.99626 (18) | 0.41645 (10) | 1.1742 (3) | 0.0669 (8) | |
| H12A | 0.9772 | 0.4415 | 1.1210 | 0.080* | |
| C13A | 1.04704 (15) | 0.38610 (9) | 1.1177 (3) | 0.0531 (7) | |
| C14A | 1.06970 (14) | 0.39254 (9) | 0.9843 (3) | 0.0490 (7) | |
| C15A | 1.04172 (16) | 0.43341 (10) | 0.8980 (3) | 0.0575 (7) | |
| C16A | 0.97565 (15) | 0.42839 (10) | 0.7923 (3) | 0.0572 (7) | |
| H16A | 0.9504 | 0.4005 | 0.7855 | 0.069* | |
| C17A | 0.95048 (14) | 0.46190 (9) | 0.7064 (3) | 0.0517 (7) | |
| H17A | 0.9775 | 0.4891 | 0.7176 | 0.062* | |
| C18A | 0.88611 (14) | 0.46221 (9) | 0.5960 (2) | 0.0461 (6) | |
| C19A | 0.87537 (15) | 0.49921 (9) | 0.5044 (3) | 0.0582 (8) | |
| H19A | 0.9082 | 0.5239 | 0.5170 | 0.070* | |
| C20A | 0.81701 (16) | 0.50011 (10) | 0.3950 (3) | 0.0629 (8) | |
| H20A | 0.8113 | 0.5250 | 0.3337 | 0.075* | |
| C21A | 0.76707 (14) | 0.46405 (9) | 0.3766 (3) | 0.0486 (7) | |
| C22A | 0.77644 (15) | 0.42742 (9) | 0.4683 (3) | 0.0524 (7) | |
| H22A | 0.7428 | 0.4031 | 0.4571 | 0.063* | |
| C23A | 0.83510 (15) | 0.42646 (9) | 0.5763 (3) | 0.0522 (7) | |
| H23A | 0.8407 | 0.4015 | 0.6370 | 0.063* | |
| C24A | 0.71655 (16) | 0.46292 (9) | 0.1192 (3) | 0.0527 (7) | |
| C25A | 0.78105 (17) | 0.46512 (10) | 0.0569 (3) | 0.0629 (8) | |
| H25A | 0.8278 | 0.4673 | 0.1110 | 0.075* | |
| C26A | 0.7740 (2) | 0.46406 (11) | −0.0876 (3) | 0.0766 (9) | |
| H26A | 0.8169 | 0.4656 | −0.1320 | 0.092* | |
| C27A | 0.7054 (2) | 0.46071 (11) | −0.1686 (3) | 0.0818 (10) | |
| H27A | 0.7028 | 0.4605 | −0.2665 | 0.098* | |
| C28A | 0.6409 (2) | 0.45763 (10) | −0.1087 (3) | 0.0736 (9) | |
| H28A | 0.5947 | 0.4549 | −0.1645 | 0.088* | |
| C29A | 0.64597 (16) | 0.45865 (9) | 0.0391 (3) | 0.0562 (7) | |
| C30A | 0.59190 (16) | 0.45608 (9) | 0.1376 (3) | 0.0596 (8) | |
| C31A | 0.51464 (19) | 0.45214 (11) | 0.1233 (4) | 0.0817 (10) | |
| H31A | 0.4871 | 0.4494 | 0.0341 | 0.098* | |
| C32A | 0.4791 (2) | 0.45237 (11) | 0.2415 (5) | 0.0918 (12) | |
| H32A | 0.4274 | 0.4490 | 0.2318 | 0.110* | |
| C33A | 0.5186 (2) | 0.45750 (11) | 0.3751 (5) | 0.0856 (11) | |
| H33A | 0.4929 | 0.4581 | 0.4532 | 0.103* | |
| C34A | 0.59657 (18) | 0.46183 (10) | 0.3946 (4) | 0.0707 (9) | |
| H34A | 0.6235 | 0.4658 | 0.4838 | 0.085* | |
| C35A | 0.63152 (16) | 0.45997 (9) | 0.2741 (3) | 0.0573 (7) | |
| N1B | 0.75504 (13) | 0.31672 (7) | 0.7498 (2) | 0.0545 (6) | |
| O1B | 0.39724 (14) | 0.25060 (8) | 0.0493 (3) | 0.1037 (9) | |
| C1B | 0.38794 (16) | 0.35263 (10) | −0.0405 (3) | 0.0588 (8) | |
| C2B | 0.4305 (2) | 0.33541 (13) | −0.1434 (4) | 0.0877 (11) | |
| H2BA | 0.4566 | 0.3081 | −0.1266 | 0.105* | |
| C3B | 0.4336 (3) | 0.35821 (17) | −0.2660 (4) | 0.1139 (14) | |
| H3BA | 0.4606 | 0.3459 | −0.3334 | 0.137* | |
| C4B | 0.3965 (3) | 0.40018 (16) | −0.2928 (4) | 0.1061 (13) | |
| H4BA | 0.4003 | 0.4158 | −0.3763 | 0.127* | |
| C5B | 0.3555 (2) | 0.41782 (12) | −0.1987 (4) | 0.0840 (10) | |
| H5BA | 0.3311 | 0.4456 | −0.2181 | 0.101* | |
| C6B | 0.34842 (17) | 0.39491 (10) | −0.0695 (3) | 0.0614 (8) | |
| C7B | 0.30545 (17) | 0.41207 (10) | 0.0289 (3) | 0.0661 (8) | |
| H7BA | 0.2797 | 0.4394 | 0.0095 | 0.079* | |
| C8B | 0.29961 (16) | 0.38992 (10) | 0.1545 (3) | 0.0600 (8) | |
| C9B | 0.25652 (18) | 0.40812 (12) | 0.2558 (4) | 0.0821 (10) | |
| H9BA | 0.2306 | 0.4355 | 0.2373 | 0.099* | |
| C10B | 0.2529 (2) | 0.38588 (15) | 0.3791 (4) | 0.0962 (12) | |
| H10B | 0.2253 | 0.3984 | 0.4452 | 0.115* | |
| C11B | 0.2903 (2) | 0.34412 (14) | 0.4084 (4) | 0.0887 (11) | |
| H11B | 0.2870 | 0.3293 | 0.4935 | 0.106* | |
| C12B | 0.33094 (17) | 0.32540 (11) | 0.3147 (3) | 0.0686 (8) | |
| H12B | 0.3545 | 0.2974 | 0.3352 | 0.082* | |
| C13B | 0.33845 (15) | 0.34761 (9) | 0.1845 (3) | 0.0533 (7) | |
| C14B | 0.38207 (15) | 0.32977 (9) | 0.0867 (3) | 0.0530 (7) | |
| C15B | 0.42182 (17) | 0.28463 (10) | 0.1130 (3) | 0.0627 (8) | |
| C16B | 0.48985 (16) | 0.28167 (10) | 0.2149 (3) | 0.0619 (8) | |
| H16B | 0.5164 | 0.2543 | 0.2208 | 0.074* | |
| C17B | 0.51593 (15) | 0.31550 (10) | 0.2990 (3) | 0.0565 (7) | |
| H17B | 0.4913 | 0.3434 | 0.2839 | 0.068* | |
| C18B | 0.57872 (15) | 0.31449 (9) | 0.4128 (3) | 0.0525 (7) | |
| C19B | 0.62943 (16) | 0.27845 (10) | 0.4343 (3) | 0.0636 (8) | |
| H19B | 0.6250 | 0.2537 | 0.3724 | 0.076* | |
| C20B | 0.68616 (16) | 0.27895 (9) | 0.5463 (3) | 0.0609 (8) | |
| H20B | 0.7189 | 0.2543 | 0.5606 | 0.073* | |
| C21B | 0.69482 (15) | 0.31594 (9) | 0.6380 (3) | 0.0513 (7) | |
| C22B | 0.64470 (16) | 0.35165 (9) | 0.6181 (3) | 0.0586 (8) | |
| H22B | 0.6495 | 0.3765 | 0.6796 | 0.070* | |
| C23B | 0.58778 (15) | 0.35067 (9) | 0.5079 (3) | 0.0586 (8) | |
| H23B | 0.5542 | 0.3750 | 0.4963 | 0.070* | |
| C24B | 0.82957 (16) | 0.30586 (9) | 0.7360 (3) | 0.0538 (7) | |
| C25B | 0.86218 (18) | 0.29651 (10) | 0.6159 (3) | 0.0651 (8) | |
| H25B | 0.8338 | 0.2960 | 0.5271 | 0.078* | |
| C26B | 0.93814 (19) | 0.28801 (10) | 0.6323 (4) | 0.0746 (9) | |
| H26B | 0.9611 | 0.2813 | 0.5530 | 0.089* | |
| C27B | 0.98123 (19) | 0.28918 (10) | 0.7642 (4) | 0.0788 (10) | |
| H27B | 1.0322 | 0.2829 | 0.7722 | 0.095* | |
| C28B | 0.94911 (19) | 0.29957 (10) | 0.8828 (4) | 0.0728 (9) | |
| H28B | 0.9781 | 0.3008 | 0.9708 | 0.087* | |
| C29B | 0.87234 (17) | 0.30820 (9) | 0.8695 (3) | 0.0584 (8) | |
| C30B | 0.82245 (18) | 0.32079 (9) | 0.9691 (3) | 0.0606 (8) | |
| C31B | 0.8318 (2) | 0.32666 (11) | 1.1151 (3) | 0.0823 (10) | |
| H31B | 0.8786 | 0.3231 | 1.1679 | 0.099* | |
| C32B | 0.7706 (3) | 0.33779 (12) | 1.1797 (4) | 0.0923 (12) | |
| H32B | 0.7765 | 0.3415 | 1.2773 | 0.111* | |
| C33B | 0.7005 (2) | 0.34362 (11) | 1.1031 (4) | 0.0844 (11) | |
| H33B | 0.6603 | 0.3516 | 1.1500 | 0.101* | |
| C34B | 0.68903 (19) | 0.33782 (9) | 0.9578 (3) | 0.0667 (8) | |
| H34B | 0.6419 | 0.3416 | 0.9060 | 0.080* | |
| C35B | 0.75101 (17) | 0.32615 (9) | 0.8929 (3) | 0.0559 (7) |