| x | y | z | Uiso*/Ueq | ||
| O1 | 0.2991 (3) | 0.54781 (11) | 0.38058 (10) | 0.0702 (4) | |
| H1A | 0.4106 | 0.5456 | 0.3343 | 0.105* | |
| O2 | 0.0013 (3) | 0.78593 (11) | 0.61948 (9) | 0.0652 (4) | |
| O10 | 0.6160 (2) | 0.91544 (10) | 0.36924 (8) | 0.0558 (3) | |
| O11 | 0.6489 (3) | 0.62252 (12) | 0.24577 (10) | 0.0734 (4) | |
| C1 | 0.3046 (3) | 0.64516 (14) | 0.41726 (13) | 0.0525 (4) | |
| C2 | 0.1471 (3) | 0.66156 (14) | 0.50003 (12) | 0.0538 (4) | |
| H2A | 0.0408 | 0.6055 | 0.5307 | 0.065* | |
| C3 | 0.1479 (3) | 0.76265 (15) | 0.53766 (12) | 0.0518 (4) | |
| C4 | 0.3038 (3) | 0.84872 (15) | 0.49224 (12) | 0.0538 (4) | |
| H4A | 0.3000 | 0.9171 | 0.5168 | 0.065* | |
| C4A | 0.4623 (3) | 0.82954 (14) | 0.41054 (11) | 0.0480 (4) | |
| C5 | 0.9287 (4) | 0.99283 (16) | 0.25015 (13) | 0.0612 (5) | |
| H5A | 0.9186 | 1.0567 | 0.2813 | 0.073* | |
| C6 | 1.0918 (4) | 0.98563 (18) | 0.16677 (14) | 0.0689 (5) | |
| H6A | 1.1906 | 1.0462 | 0.1408 | 0.083* | |
| C7 | 1.1124 (4) | 0.89031 (18) | 0.12043 (14) | 0.0694 (5) | |
| H7A | 1.2247 | 0.8870 | 0.0642 | 0.083* | |
| C8 | 0.9666 (4) | 0.80095 (17) | 0.15780 (13) | 0.0634 (5) | |
| H8A | 0.9809 | 0.7367 | 0.1269 | 0.076* | |
| C8A | 0.7966 (3) | 0.80542 (15) | 0.24201 (12) | 0.0520 (4) | |
| C9 | 0.6388 (3) | 0.71111 (15) | 0.28351 (13) | 0.0546 (4) | |
| C9A | 0.4708 (3) | 0.72862 (14) | 0.36983 (12) | 0.0487 (4) | |
| C10A | 0.7792 (3) | 0.90220 (15) | 0.28679 (12) | 0.0516 (4) | |
| C1X | −0.1460 (4) | 0.69521 (16) | 0.67349 (13) | 0.0652 (5) | |
| H1XA | −0.0128 | 0.6219 | 0.6991 | 0.078* | |
| H1XB | −0.2807 | 0.6790 | 0.6290 | 0.078* | |
| C2X | −0.2946 (4) | 0.74034 (17) | 0.75770 (14) | 0.0716 (5) | |
| H2XA | −0.3558 | 0.8224 | 0.7476 | 0.086* | |
| C3X | −0.3486 (4) | 0.67573 (16) | 0.84547 (13) | 0.0642 (5) | |
| C4AX | −0.5155 (5) | 0.7288 (2) | 0.92405 (18) | 0.0985 (8) | |
| H4AA | −0.5531 | 0.8142 | 0.9028 | 0.148* | |
| H4AB | −0.4096 | 0.7055 | 0.9863 | 0.148* | |
| H4AC | −0.6910 | 0.7007 | 0.9334 | 0.148* | |
| C4BX | −0.2550 (6) | 0.5424 (2) | 0.87218 (17) | 0.1053 (8) | |
| H4BA | −0.1111 | 0.5186 | 0.8268 | 0.158* | |
| H4BB | −0.4135 | 0.5052 | 0.8669 | 0.158* | |
| H4BC | −0.1808 | 0.5184 | 0.9399 | 0.158* |