| x | y | z | Uiso*/Ueq | ||
| O1 | 0.5054 (4) | 0.6502 (3) | 0.64947 (9) | 0.0699 (7) | |
| O2 | 0.6876 (3) | 0.44181 (18) | 0.54580 (7) | 0.0288 (4) | |
| O3 | 0.8458 (3) | 0.2160 (2) | 0.70085 (7) | 0.0329 (4) | |
| O4 | 1.0068 (3) | −0.0091 (2) | 0.59915 (8) | 0.0389 (4) | |
| H4 | 0.9884 | −0.0925 | 0.5735 | 0.047* | |
| O5 | 1.0291 (3) | 0.2171 (2) | 0.48840 (8) | 0.0311 (4) | |
| H5 | 1.1187 | 0.1341 | 0.4836 | 0.037* | |
| C1 | 0.7134 (5) | 0.5512 (3) | 0.65761 (12) | 0.0426 (7) | |
| H1A | 0.7402 | 0.5208 | 0.7057 | 0.051* | |
| H1B | 0.8523 | 0.6151 | 0.6427 | 0.051* | |
| C2 | 0.6801 (4) | 0.3952 (3) | 0.61547 (11) | 0.0296 (5) | |
| H2A | 0.5206 | 0.3471 | 0.6240 | 0.036* | |
| C3 | 0.8671 (4) | 0.2607 (3) | 0.63147 (10) | 0.0272 (5) | |
| H3A | 1.0284 | 0.3072 | 0.6241 | 0.033* | |
| C4 | 0.8223 (4) | 0.1094 (3) | 0.58552 (10) | 0.0285 (5) | |
| H4A | 0.6689 | 0.0569 | 0.5976 | 0.034* | |
| C5 | 0.8049 (4) | 0.1607 (3) | 0.51169 (11) | 0.0275 (5) | |
| H5A | 0.7506 | 0.0621 | 0.4839 | 0.033* | |
| C6 | 0.6287 (4) | 0.3020 (3) | 0.50228 (11) | 0.0311 (5) | |
| H6A | 0.6261 | 0.3397 | 0.4546 | 0.037* | |
| H6B | 0.4687 | 0.2606 | 0.5123 | 0.037* | |
| C9 | 1.0627 (4) | 0.1952 (4) | 0.73746 (12) | 0.0466 (7) | |
| H9A | 1.1698 | 0.2896 | 0.7274 | 0.056* | |
| H9B | 1.1392 | 0.0897 | 0.7233 | 0.056* | |
| C10 | 0.5053 (8) | 0.7934 (4) | 0.69327 (14) | 0.0781 (12) | |
| H10A | 0.3683 | 0.8656 | 0.6807 | 0.094* | |
| H10B | 0.6509 | 0.8596 | 0.6867 | 0.094* | |
| C11 | 1.0226 (4) | 0.1894 (3) | 0.81204 (11) | 0.0358 (6) | |
| C12 | 0.8296 (5) | 0.2669 (4) | 0.84079 (12) | 0.0436 (7) | |
| H12A | 0.7150 | 0.3227 | 0.8127 | 0.052* | |
| C13 | 0.8036 (5) | 0.2634 (4) | 0.90972 (13) | 0.0538 (8) | |
| H13A | 0.6711 | 0.3162 | 0.9289 | 0.065* | |
| C14 | 0.9691 (5) | 0.1834 (5) | 0.95082 (13) | 0.0595 (9) | |
| H14A | 0.9516 | 0.1822 | 0.9983 | 0.071* | |
| C15 | 1.1608 (5) | 0.1049 (4) | 0.92311 (13) | 0.0579 (8) | |
| H15A | 1.2745 | 0.0488 | 0.9514 | 0.069* | |
| C16 | 1.1858 (5) | 0.1086 (4) | 0.85404 (13) | 0.0464 (7) | |
| H16A | 1.3177 | 0.0545 | 0.8351 | 0.056* | |
| C21 | 0.4931 (5) | 0.7468 (4) | 0.76631 (13) | 0.0437 (7) | |
| C22 | 0.3085 (5) | 0.6518 (4) | 0.79079 (15) | 0.0546 (8) | |
| H22A | 0.1873 | 0.6120 | 0.7605 | 0.066* | |
| C23 | 0.2996 (6) | 0.6149 (5) | 0.85879 (17) | 0.0656 (9) | |
| H23A | 0.1729 | 0.5496 | 0.8750 | 0.079* | |
| C24 | 0.4711 (7) | 0.6713 (5) | 0.90252 (15) | 0.0693 (10) | |
| H24A | 0.4632 | 0.6463 | 0.9493 | 0.083* | |
| C25 | 0.6537 (6) | 0.7633 (5) | 0.87996 (16) | 0.0699 (10) | |
| H25A | 0.7729 | 0.8032 | 0.9109 | 0.084* | |
| C26 | 0.6663 (5) | 0.7989 (4) | 0.81241 (16) | 0.0553 (8) | |
| H26A | 0.7974 | 0.8609 | 0.7970 | 0.066* |