| x | y | z | Uiso*/Ueq | ||
| O1 | 0.82745 (16) | 0.54561 (14) | −0.10721 (8) | 0.0321 (3) | |
| O11 | 0.4389 (2) | 0.62235 (18) | −0.38788 (8) | 0.0462 (4) | |
| N9 | 0.77421 (19) | 0.66480 (16) | 0.08384 (9) | 0.0272 (3) | |
| C1 | 0.6548 (2) | 0.63419 (18) | −0.07581 (10) | 0.0256 (4) | |
| C2 | 0.4695 (2) | 0.68389 (18) | −0.13316 (10) | 0.0259 (4) | |
| C3 | 0.2549 (2) | 0.77564 (19) | −0.08760 (11) | 0.0296 (4) | |
| C4 | 0.2491 (2) | 0.86429 (18) | 0.00542 (11) | 0.0275 (4) | |
| C4A | 0.4362 (2) | 0.79645 (18) | 0.05978 (10) | 0.0258 (4) | |
| C4B | 0.4742 (2) | 0.82727 (18) | 0.15417 (10) | 0.0279 (4) | |
| C5 | 0.3503 (3) | 0.9176 (2) | 0.23067 (12) | 0.0346 (5) | |
| C6 | 0.4421 (3) | 0.9234 (2) | 0.31372 (12) | 0.0404 (5) | |
| C7 | 0.6555 (3) | 0.8434 (2) | 0.32410 (12) | 0.0375 (5) | |
| C8 | 0.7788 (3) | 0.7521 (2) | 0.25079 (11) | 0.0328 (5) | |
| C8A | 0.6863 (2) | 0.74409 (18) | 0.16619 (10) | 0.0285 (4) | |
| C9A | 0.6217 (2) | 0.69588 (17) | 0.01966 (10) | 0.0252 (4) | |
| C10 | 0.5039 (2) | 0.63565 (19) | −0.22508 (11) | 0.0298 (4) | |
| C12 | 0.2715 (3) | 0.6422 (3) | −0.44181 (13) | 0.0492 (6) | |
| C13 | 0.0838 (3) | 0.6875 (2) | −0.38630 (13) | 0.0433 (5) | |
| C14 | 0.1333 (3) | 0.6999 (2) | −0.29094 (12) | 0.0366 (5) | |
| C15 | 0.3511 (3) | 0.6590 (2) | −0.29413 (11) | 0.0317 (4) | |
| C17 | 0.7481 (3) | 0.8590 (3) | 0.41581 (13) | 0.0476 (6) | |
| H3A | 0.19484 | 0.86329 | −0.13780 | 0.0355* | |
| H3B | 0.15695 | 0.69133 | −0.07227 | 0.0355* | |
| H4A | 0.11559 | 0.85019 | 0.04927 | 0.0329* | |
| H4B | 0.24433 | 0.98848 | −0.01290 | 0.0329* | |
| H5 | 0.20662 | 0.97310 | 0.22495 | 0.0415* | |
| H6 | 0.35921 | 0.98317 | 0.36572 | 0.0485* | |
| H8 | 0.92199 | 0.69650 | 0.25754 | 0.0394* | |
| H9 | 0.900 (3) | 0.600 (2) | 0.0795 (13) | 0.033 (5)* | |
| H10 | 0.644 (3) | 0.575 (2) | −0.2485 (14) | 0.038 (5)* | |
| H12 | 0.28626 | 0.62615 | −0.50943 | 0.0590* | |
| H13 | −0.05517 | 0.70746 | −0.40667 | 0.0520* | |
| H14 | 0.03333 | 0.73078 | −0.23547 | 0.0439* | |
| H17A | 0.89806 | 0.80012 | 0.41094 | 0.0714* | |
| H17B | 0.74130 | 0.98028 | 0.42362 | 0.0714* | |
| H17C | 0.66510 | 0.80661 | 0.47255 | 0.0714* |