| x | y | z | Uiso*/Ueq | ||
| O2A | 0.77282 (7) | 0.9079 (2) | 0.18291 (7) | 0.0240 (4) | |
| O3A | 0.85666 (7) | 1.0679 (3) | 0.38985 (7) | 0.0302 (4) | |
| O4A | 1.01152 (7) | 1.0476 (3) | 0.22791 (7) | 0.0298 (4) | |
| O5A | 0.97036 (7) | 1.1039 (2) | 0.41380 (7) | 0.0266 (4) | |
| O6A | 1.04784 (7) | 1.0940 (2) | 0.33323 (7) | 0.0250 (4) | |
| C1A | 0.74943 (10) | 0.9542 (4) | 0.28658 (10) | 0.0246 (5) | |
| H1AA | 0.7543 | 0.9805 | 0.3315 | 0.030* | |
| C2A | 0.80226 (10) | 0.9507 (3) | 0.24675 (9) | 0.0226 (5) | |
| C3A | 0.70337 (10) | 0.8848 (3) | 0.18383 (10) | 0.0241 (5) | |
| C4A | 0.68697 (10) | 0.9107 (4) | 0.24655 (11) | 0.0264 (5) | |
| H4AA | 0.6428 | 0.9012 | 0.2600 | 0.032* | |
| C5A | 0.87528 (10) | 0.9763 (3) | 0.25215 (9) | 0.0223 (5) | |
| H5AA | 0.8931 | 0.9559 | 0.2125 | 0.027* | |
| C6A | 0.91304 (10) | 1.0628 (3) | 0.37011 (10) | 0.0234 (5) | |
| C7A | 0.92562 (10) | 1.0240 (3) | 0.30207 (9) | 0.0227 (5) | |
| C8A | 0.99672 (10) | 1.0523 (4) | 0.28365 (10) | 0.0244 (5) | |
| C9A | 1.03783 (10) | 1.0380 (3) | 0.39939 (9) | 0.0225 (5) | |
| C10A | 1.16592 (10) | 1.0837 (4) | 0.43581 (10) | 0.0294 (5) | |
| H10A | 1.1762 | 1.1199 | 0.3922 | 0.035* | |
| H10B | 1.1991 | 1.1501 | 0.4677 | 0.035* | |
| C11A | 1.17412 (10) | 0.8647 (4) | 0.44459 (10) | 0.0295 (5) | |
| H11A | 1.1698 | 0.8308 | 0.4899 | 0.035* | |
| H11B | 1.2203 | 0.8263 | 0.4355 | 0.035* | |
| C12A | 1.11918 (10) | 0.7519 (4) | 0.39880 (10) | 0.0265 (5) | |
| H12C | 1.1237 | 0.6130 | 0.4082 | 0.032* | |
| H12D | 1.1273 | 0.7724 | 0.3534 | 0.032* | |
| C13A | 1.04505 (10) | 0.8192 (4) | 0.40769 (10) | 0.0252 (5) | |
| H13A | 1.0117 | 0.7541 | 0.3755 | 0.030* | |
| H13B | 1.0346 | 0.7824 | 0.4512 | 0.030* | |
| C14A | 1.09154 (10) | 1.1511 (4) | 0.44459 (10) | 0.0275 (5) | |
| H14C | 1.0834 | 1.1312 | 0.4899 | 0.033* | |
| H14D | 1.0868 | 1.2899 | 0.4349 | 0.033* | |
| C15A | 0.66067 (11) | 0.8365 (4) | 0.12100 (11) | 0.0323 (5) | |
| H15A | 0.6659 | 0.9375 | 0.0893 | 0.049* | |
| H15B | 0.6125 | 0.8269 | 0.1280 | 0.049* | |
| H15C | 0.6758 | 0.7137 | 0.1049 | 0.049* | |
| O2B | 0.72619 (7) | 0.4699 (2) | 0.32748 (7) | 0.0260 (4) | |
| O3B | 0.65167 (7) | 0.3142 (3) | 0.11772 (7) | 0.0311 (4) | |
| O4B | 0.48850 (7) | 0.3305 (3) | 0.27231 (7) | 0.0312 (4) | |
| O5B | 0.53852 (7) | 0.2773 (3) | 0.08899 (7) | 0.0289 (4) | |
| O6B | 0.45715 (7) | 0.2830 (3) | 0.16647 (7) | 0.0269 (4) | |
| C1B | 0.81544 (10) | 0.4690 (4) | 0.26779 (11) | 0.0289 (5) | |
| H1BA | 0.8604 | 0.4789 | 0.2562 | 0.035* | |
| C2B | 0.75465 (10) | 0.4255 (4) | 0.22541 (11) | 0.0262 (5) | |
| H2BA | 0.7519 | 0.3999 | 0.1805 | 0.031* | |
| C3B | 0.79632 (10) | 0.4941 (4) | 0.32922 (11) | 0.0269 (5) | |
| C4B | 0.69981 (10) | 0.4275 (3) | 0.26259 (10) | 0.0242 (5) | |
| C5B | 0.62670 (10) | 0.4016 (3) | 0.25433 (10) | 0.0229 (5) | |
| H5BA | 0.6071 | 0.4197 | 0.2932 | 0.027* | |
| C6B | 0.50626 (10) | 0.3260 (4) | 0.21756 (10) | 0.0255 (5) | |
| C7B | 0.57830 (10) | 0.3558 (3) | 0.20207 (10) | 0.0238 (5) | |
| C8B | 0.59395 (10) | 0.3186 (4) | 0.13503 (10) | 0.0249 (5) | |
| C9B | 0.46957 (10) | 0.3378 (4) | 0.10066 (10) | 0.0251 (5) | |
| C10B | 0.34343 (11) | 0.2776 (4) | 0.06026 (11) | 0.0326 (6) | |
| H10C | 0.3122 | 0.2052 | 0.0282 | 0.039* | |
| H10D | 0.3319 | 0.2447 | 0.1037 | 0.039* | |
| C11B | 0.41892 (11) | 0.2164 (4) | 0.05488 (11) | 0.0309 (5) | |
| H11C | 0.4249 | 0.0789 | 0.0661 | 0.037* | |
| H11D | 0.4288 | 0.2335 | 0.0099 | 0.037* | |
| C12B | 0.45988 (10) | 0.5554 (4) | 0.09071 (10) | 0.0263 (5) | |
| H12A | 0.4725 | 0.5916 | 0.0479 | 0.032* | |
| H12B | 0.4905 | 0.6249 | 0.1240 | 0.032* | |
| C13B | 0.38411 (10) | 0.6153 (4) | 0.09512 (10) | 0.0285 (5) | |
| H13C | 0.3738 | 0.5974 | 0.1399 | 0.034* | |
| H13D | 0.3783 | 0.7530 | 0.0842 | 0.034* | |
| C14B | 0.33275 (11) | 0.4947 (4) | 0.04849 (10) | 0.0331 (6) | |
| H14A | 0.2854 | 0.5296 | 0.0550 | 0.040* | |
| H14B | 0.3390 | 0.5252 | 0.0033 | 0.040* | |
| C15B | 0.83547 (11) | 0.5452 (4) | 0.39357 (12) | 0.0354 (6) | |
| H15D | 0.8248 | 0.4525 | 0.4262 | 0.053* | |
| H15E | 0.8225 | 0.6742 | 0.4061 | 0.053* | |
| H15F | 0.8846 | 0.5421 | 0.3902 | 0.053* |