| x | y | z | Uiso*/Ueq | ||
| Br | 0.38764 (3) | 0.18817 (18) | 0.46303 (2) | 0.01538 (15) | |
| O1 | 0.2178 (2) | 0.2427 (10) | 0.1406 (2) | 0.0211 (8) | |
| O2 | 0.8860 (2) | 0.2977 (9) | 0.1659 (2) | 0.0209 (7) | |
| C1 | 0.2190 (3) | 0.4727 (13) | 0.3077 (3) | 0.0149 (9) | |
| C2 | 0.2577 (3) | 0.4233 (12) | 0.4142 (3) | 0.0119 (8) | |
| C3 | 0.2022 (3) | 0.5312 (12) | 0.4896 (3) | 0.0166 (9) | |
| H3A | 0.2299 | 0.4917 | 0.5616 | 0.020* | |
| C4 | 0.1060 (3) | 0.6971 (19) | 0.4599 (3) | 0.0223 (8) | |
| H4A | 0.0679 | 0.7740 | 0.5116 | 0.027* | |
| C5 | 0.0651 (3) | 0.7513 (12) | 0.3545 (3) | 0.0211 (11) | |
| H5A | −0.0008 | 0.8660 | 0.3342 | 0.025* | |
| C6 | 0.1203 (3) | 0.6385 (14) | 0.2797 (3) | 0.0187 (10) | |
| H6A | 0.0913 | 0.6732 | 0.2078 | 0.022* | |
| C7 | 0.2730 (3) | 0.3590 (12) | 0.2195 (3) | 0.0173 (9) | |
| C8 | 0.3891 (3) | 0.4058 (13) | 0.2303 (3) | 0.0160 (9) | |
| H8A | 0.4255 | 0.5526 | 0.2824 | 0.019* | |
| C9 | 0.4441 (3) | 0.2431 (12) | 0.1673 (3) | 0.0161 (10) | |
| H9A | 0.4037 | 0.1037 | 0.1154 | 0.019* | |
| C10 | 0.5595 (3) | 0.2564 (10) | 0.1697 (3) | 0.0145 (11) | |
| C11 | 0.5999 (3) | 0.1064 (11) | 0.0878 (3) | 0.0164 (10) | |
| H11A | 0.5519 | −0.0064 | 0.0344 | 0.020* | |
| C12 | 0.7083 (3) | 0.1171 (11) | 0.0822 (3) | 0.0155 (10) | |
| H12A | 0.7334 | 0.0191 | 0.0248 | 0.019* | |
| C13 | 0.7787 (3) | 0.2733 (11) | 0.1619 (3) | 0.0156 (10) | |
| C14 | 0.7411 (4) | 0.4183 (13) | 0.2470 (3) | 0.0186 (9) | |
| H14A | 0.7897 | 0.5209 | 0.3022 | 0.022* | |
| C15 | 0.6327 (3) | 0.4102 (13) | 0.2495 (3) | 0.0175 (9) | |
| H15A | 0.6075 | 0.5107 | 0.3065 | 0.021* | |
| C16 | 0.9272 (3) | 0.1512 (18) | 0.0810 (3) | 0.0223 (11) | |
| H16A | 0.9121 | −0.0888 | 0.0783 | 0.033* | |
| H16B | 1.0046 | 0.1870 | 0.0916 | 0.033* | |
| H16C | 0.8930 | 0.2553 | 0.0151 | 0.033* |