| x | y | z | Uiso*/Ueq | ||
| Br1 | 0.12714 (6) | 0.10565 (5) | 1.01969 (7) | 0.1061 (4) | |
| O1 | 0.5590 (3) | 0.4373 (2) | 0.7177 (4) | 0.0864 (11) | |
| O2 | 0.6752 (4) | 0.3470 (3) | 0.5468 (4) | 0.1049 (13) | |
| O3 | 0.7863 (4) | 0.3351 (3) | 0.7398 (4) | 0.0901 (11) | |
| O4 | 0.8559 (3) | −0.0461 (2) | 0.5587 (3) | 0.0662 (9) | |
| C1 | 0.2279 (4) | 0.1456 (4) | 0.9511 (5) | 0.0673 (13) | |
| C2 | 0.2177 (5) | 0.2318 (4) | 0.9038 (5) | 0.0777 (15) | |
| H2A | 0.1619 | 0.2715 | 0.9068 | 0.093* | |
| C3 | 0.2889 (4) | 0.2597 (3) | 0.8525 (5) | 0.0700 (13) | |
| H3A | 0.2809 | 0.3185 | 0.8200 | 0.084* | |
| C4 | 0.3099 (4) | 0.0866 (3) | 0.9484 (5) | 0.0687 (13) | |
| H4A | 0.3174 | 0.0281 | 0.9818 | 0.082* | |
| C5 | 0.3812 (4) | 0.1153 (3) | 0.8955 (5) | 0.0635 (12) | |
| H5A | 0.4362 | 0.0749 | 0.8922 | 0.076* | |
| C6 | 0.3739 (4) | 0.2020 (3) | 0.8474 (4) | 0.0534 (11) | |
| C7 | 0.4524 (4) | 0.2326 (3) | 0.7936 (4) | 0.0523 (10) | |
| C8 | 0.5179 (4) | 0.1615 (3) | 0.7592 (4) | 0.0591 (12) | |
| H8A | 0.5465 | 0.1162 | 0.8234 | 0.071* | |
| H8B | 0.4660 | 0.1302 | 0.6871 | 0.071* | |
| C9 | 0.6161 (5) | 0.1980 (3) | 0.7360 (6) | 0.0819 (16) | |
| H9A | 0.6733 | 0.2120 | 0.8171 | 0.098* | |
| C10 | 0.4667 (4) | 0.3220 (3) | 0.7762 (5) | 0.0649 (13) | |
| H10A | 0.4249 | 0.3647 | 0.7988 | 0.078* | |
| C11 | 0.5422 (4) | 0.3557 (3) | 0.7250 (5) | 0.0664 (13) | |
| C12 | 0.5970 (5) | 0.2855 (3) | 0.6760 (6) | 0.0923 (19) | |
| H12A | 0.5368 | 0.2717 | 0.5965 | 0.111* | |
| C13 | 0.6893 (5) | 0.3258 (3) | 0.6454 (7) | 0.0745 (15) | |
| C14 | 0.8792 (5) | 0.3710 (5) | 0.7141 (8) | 0.122 (3) | |
| H14A | 0.9372 | 0.3963 | 0.7873 | 0.147* | |
| H14B | 0.8510 | 0.4203 | 0.6554 | 0.147* | |
| C15 | 0.9299 (8) | 0.2991 (7) | 0.6667 (11) | 0.176 (4) | |
| H15A | 0.9915 | 0.3247 | 0.6506 | 0.264* | |
| H15B | 0.8728 | 0.2748 | 0.5934 | 0.264* | |
| H15C | 0.9587 | 0.2506 | 0.7251 | 0.264* | |
| C16 | 0.6757 (5) | 0.1277 (3) | 0.6896 (5) | 0.0666 (13) | |
| C17 | 0.6243 (4) | 0.0920 (4) | 0.5765 (6) | 0.0792 (15) | |
| H17A | 0.5488 | 0.1082 | 0.5298 | 0.095* | |
| C18 | 0.6789 (4) | 0.0329 (4) | 0.5277 (5) | 0.0737 (14) | |
| H18A | 0.6411 | 0.0099 | 0.4499 | 0.088* | |
| C19 | 0.7853 (5) | 0.0997 (3) | 0.7578 (5) | 0.0791 (15) | |
| H19A | 0.8221 | 0.1205 | 0.8368 | 0.095* | |
| C20 | 0.8414 (5) | 0.0416 (4) | 0.7115 (5) | 0.0747 (14) | |
| H20A | 0.9160 | 0.0240 | 0.7593 | 0.090* | |
| C21 | 0.7896 (4) | 0.0092 (3) | 0.5964 (4) | 0.0574 (11) | |
| C22 | 0.8162 (5) | −0.0624 (4) | 0.4328 (5) | 0.0775 (14) | |
| H22A | 0.7985 | −0.0046 | 0.3891 | 0.093* | |
| H22B | 0.7475 | −0.0997 | 0.4051 | 0.093* | |
| C23 | 0.9080 (5) | −0.1110 (4) | 0.4114 (6) | 0.0858 (17) | |
| H23A | 0.8839 | −0.1220 | 0.3265 | 0.129* | |
| H23B | 0.9237 | −0.1687 | 0.4536 | 0.129* | |
| H23C | 0.9759 | −0.0739 | 0.4402 | 0.129* |