| x | y | z | Uiso*/Ueq | ||
| C1 | 0.0179 (5) | 0.9147 (5) | 0.3451 (3) | 0.0587 (11) | |
| H1A | −0.0058 | 0.9988 | 0.3201 | 0.070* | |
| C2 | −0.0704 (6) | 0.7737 (5) | 0.2941 (3) | 0.0718 (14) | |
| H2A | −0.1543 | 0.7635 | 0.2345 | 0.086* | |
| C3 | −0.0341 (7) | 0.6488 (5) | 0.3318 (4) | 0.0767 (14) | |
| H3A | −0.0935 | 0.5557 | 0.2967 | 0.092* | |
| C4 | 0.0888 (6) | 0.6601 (5) | 0.4206 (4) | 0.0694 (13) | |
| H4A | 0.1116 | 0.5755 | 0.4452 | 0.083* | |
| C4A | 0.1776 (5) | 0.7992 (5) | 0.4723 (3) | 0.0538 (11) | |
| C4B | 0.3151 (5) | 0.8434 (5) | 0.5651 (3) | 0.0521 (11) | |
| C5 | 0.3937 (6) | 0.7596 (5) | 0.6298 (4) | 0.0643 (12) | |
| H5A | 0.3570 | 0.6567 | 0.6188 | 0.077* | |
| C6 | 0.5283 (6) | 0.8334 (6) | 0.7112 (4) | 0.0721 (14) | |
| H6A | 0.5844 | 0.7783 | 0.7541 | 0.087* | |
| C7 | 0.5818 (6) | 0.9857 (6) | 0.7309 (3) | 0.0676 (13) | |
| H7A | 0.6712 | 1.0319 | 0.7869 | 0.081* | |
| C8 | 0.5017 (5) | 1.0703 (5) | 0.6668 (3) | 0.0589 (11) | |
| H8A | 0.5372 | 1.1732 | 0.6799 | 0.071* | |
| C8A | 0.3686 (5) | 1.0006 (5) | 0.5833 (3) | 0.0495 (10) | |
| C9 | 0.2619 (5) | 1.0585 (5) | 0.5019 (3) | 0.0448 (10) | |
| C9A | 0.1426 (5) | 0.9265 (4) | 0.4344 (3) | 0.0485 (10) | |
| C10 | 0.2732 (5) | 1.2023 (5) | 0.4915 (3) | 0.0489 (10) | |
| C11 | 0.1603 (6) | 1.2507 (4) | 0.4121 (3) | 0.0545 (11) | |
| N12 | 0.0739 (5) | 1.2952 (4) | 0.3509 (3) | 0.0719 (11) | |
| C13 | 0.3997 (6) | 1.3228 (5) | 0.5590 (3) | 0.0577 (12) | |
| N14 | 0.5000 (5) | 1.4216 (4) | 0.6109 (3) | 0.0782 (12) | |
| S15 | 0.28023 (18) | 0.60731 (16) | −0.03391 (10) | 0.0884 (5) | |
| C16 | 0.1970 (7) | 0.6242 (6) | 0.0666 (4) | 0.0943 (17) | |
| H16A | 0.0993 | 0.6633 | 0.0638 | 0.113* | |
| C17 | 0.2751 (7) | 0.5805 (6) | 0.1473 (4) | 0.0866 (16) | |
| H17A | 0.2330 | 0.5867 | 0.2028 | 0.104* | |
| S18 | 0.45887 (18) | 0.51072 (15) | 0.14801 (9) | 0.0832 (5) | |
| C19 | 0.4457 (5) | 0.5248 (5) | 0.0235 (3) | 0.0636 (13) | |
| S20 | 0.26100 (15) | 1.13111 (14) | 0.99343 (9) | 0.0784 (4) | |
| C21 | 0.3288 (6) | 1.0451 (6) | 0.9025 (3) | 0.0742 (14) | |
| H21A | 0.4389 | 1.0845 | 0.8909 | 0.089* | |
| C22 | 0.2207 (6) | 0.9222 (5) | 0.8498 (3) | 0.0693 (13) | |
| H22A | 0.2525 | 0.8725 | 0.8001 | 0.083* | |
| S23 | 0.01752 (15) | 0.85519 (14) | 0.87520 (8) | 0.0661 (4) | |
| C24 | 0.0573 (5) | 0.9972 (4) | 0.9734 (3) | 0.0517 (11) |