| x | y | z | Uiso*/Ueq | ||
| C1A | 0.0792 (4) | 0.7774 (3) | 0.3417 (2) | 0.0335 (10) | |
| N2A | 0.1189 (4) | 0.7180 (3) | 0.28496 (19) | 0.0364 (8) | |
| C3A | 0.0776 (5) | 0.6104 (4) | 0.2792 (3) | 0.0451 (12) | |
| H3A | 0.1052 | 0.5663 | 0.2392 | 0.054* | |
| C4A | −0.0032 (5) | 0.5596 (4) | 0.3282 (3) | 0.0462 (12) | |
| H4A | −0.0309 | 0.4830 | 0.3215 | 0.055* | |
| C5A | −0.0430 (4) | 0.6223 (4) | 0.3872 (3) | 0.0407 (11) | |
| C6A | 0.0026 (4) | 0.7332 (4) | 0.3947 (2) | 0.0393 (11) | |
| H6A | −0.0189 | 0.7777 | 0.4357 | 0.047* | |
| C7A | −0.1333 (6) | 0.5727 (5) | 0.4407 (3) | 0.0613 (15) | |
| H7A | −0.1060 | 0.4952 | 0.4536 | 0.092* | |
| H7B | −0.2180 | 0.5696 | 0.4195 | 0.092* | |
| H7C | −0.1349 | 0.6207 | 0.4840 | 0.092* | |
| N8A | 0.1233 (4) | 0.8913 (3) | 0.3411 (2) | 0.0382 (9) | |
| H8A | 0.1733 | 0.9180 | 0.3026 | 0.046* | |
| C9A | 0.0976 (4) | 0.9746 (4) | 0.3912 (2) | 0.0379 (11) | |
| O10A | 0.0460 (4) | 0.9595 (3) | 0.44786 (18) | 0.0545 (10) | |
| O11A | 0.1393 (3) | 1.0749 (2) | 0.36505 (16) | 0.0373 (7) | |
| C12A | 0.1276 (4) | 1.1805 (4) | 0.4084 (2) | 0.0370 (10) | |
| C13A | 0.2094 (5) | 1.1704 (5) | 0.4741 (3) | 0.0490 (12) | |
| H13A | 0.2964 | 1.1536 | 0.4595 | 0.073* | |
| H13B | 0.1778 | 1.1084 | 0.5048 | 0.073* | |
| H13C | 0.2074 | 1.2426 | 0.5009 | 0.073* | |
| C14A | −0.0098 (5) | 1.2060 (4) | 0.4244 (3) | 0.0497 (13) | |
| H14A | −0.0440 | 1.1466 | 0.4562 | 0.075* | |
| H14B | −0.0578 | 1.2074 | 0.3793 | 0.075* | |
| H14C | −0.0165 | 1.2807 | 0.4482 | 0.075* | |
| C15A | 0.1797 (5) | 1.2711 (4) | 0.3565 (3) | 0.0512 (13) | |
| H15A | 0.1313 | 1.2694 | 0.3115 | 0.077* | |
| H15B | 0.2687 | 1.2548 | 0.3463 | 0.077* | |
| H15C | 0.1724 | 1.3469 | 0.3786 | 0.077* | |
| C1B | 0.3724 (4) | 0.8850 (3) | 0.1817 (2) | 0.0294 (9) | |
| N2B | 0.2977 (4) | 0.9520 (3) | 0.2209 (2) | 0.0382 (9) | |
| C3B | 0.3289 (5) | 1.0633 (4) | 0.2247 (3) | 0.0447 (12) | |
| H3B | 0.2760 | 1.1129 | 0.2518 | 0.054* | |
| C4B | 0.4328 (5) | 1.1091 (4) | 0.1916 (2) | 0.0413 (11) | |
| H4B | 0.4524 | 1.1879 | 0.1972 | 0.050* | |
| C5B | 0.5093 (4) | 1.0392 (4) | 0.1496 (2) | 0.0357 (10) | |
| C6B | 0.4761 (4) | 0.9242 (4) | 0.1449 (2) | 0.0348 (10) | |
| H6B | 0.5250 | 0.8732 | 0.1163 | 0.042* | |
| C7B | 0.6208 (5) | 1.0861 (4) | 0.1101 (3) | 0.0491 (12) | |
| H7D | 0.5975 | 1.1007 | 0.0598 | 0.074* | |
| H7E | 0.6900 | 1.0305 | 0.1117 | 0.074* | |
| H7F | 0.6479 | 1.1577 | 0.1328 | 0.074* | |
| N8B | 0.3330 (4) | 0.7691 (3) | 0.18270 (19) | 0.0336 (8) | |
| H8B | 0.2592 | 0.7567 | 0.2135 | 0.040* | |
| C9B | 0.3881 (4) | 0.6812 (4) | 0.1456 (2) | 0.0313 (9) | |
| O10B | 0.4763 (3) | 0.6874 (3) | 0.10641 (17) | 0.0434 (8) | |
| O11B | 0.3214 (3) | 0.5851 (2) | 0.16178 (16) | 0.0377 (7) | |
| C12B | 0.3526 (4) | 0.4770 (4) | 0.1243 (3) | 0.0406 (11) | |
| C13B | 0.3232 (6) | 0.4884 (5) | 0.0454 (3) | 0.0589 (15) | |
| H13D | 0.3829 | 0.5418 | 0.0231 | 0.088* | |
| H13E | 0.2369 | 0.5175 | 0.0395 | 0.088* | |
| H13F | 0.3304 | 0.4134 | 0.0221 | 0.088* | |
| C14B | 0.4870 (5) | 0.4394 (4) | 0.1387 (3) | 0.0481 (12) | |
| H14D | 0.5003 | 0.4327 | 0.1908 | 0.072* | |
| H14E | 0.5457 | 0.4962 | 0.1189 | 0.072* | |
| H14F | 0.5021 | 0.3651 | 0.1158 | 0.072* | |
| C15B | 0.2625 (5) | 0.3941 (4) | 0.1610 (4) | 0.0652 (17) | |
| H15D | 0.1752 | 0.4186 | 0.1524 | 0.098* | |
| H15E | 0.2793 | 0.3932 | 0.2129 | 0.098* | |
| H15F | 0.2749 | 0.3171 | 0.1412 | 0.098* |