| x | y | z | Uiso*/Ueq | Occ. (<1) | |
| Br | 0.31159 (11) | −0.28976 (10) | 0.39050 (8) | 0.0551 (3) | |
| S | 0.7649 (2) | 0.1124 (2) | 0.02737 (16) | 0.0413 (5) | |
| O1 | 0.8405 (6) | −0.0339 (5) | 0.4145 (4) | 0.0363 (11) | |
| O2 | 0.9901 (7) | 0.3669 (6) | 0.2625 (6) | 0.0560 (14) | |
| O3 | 0.7412 (8) | 0.3819 (6) | 0.2043 (7) | 0.0694 (17) | |
| O4 | 0.7327 (7) | 0.0002 (6) | −0.0200 (5) | 0.0525 (13) | |
| C1 | 0.7580 (8) | 0.0383 (7) | 0.2055 (6) | 0.0330 (15) | |
| C2 | 0.6623 (8) | −0.0604 (7) | 0.2949 (6) | 0.0299 (14) | |
| C3 | 0.5405 (9) | −0.1172 (8) | 0.2829 (6) | 0.0355 (15) | |
| H3 | 0.4975 | −0.0921 | 0.2006 | 0.043* | |
| C4 | 0.4856 (9) | −0.2139 (7) | 0.4000 (7) | 0.0359 (16) | |
| C5 | 0.5436 (9) | −0.2537 (8) | 0.5241 (7) | 0.0403 (16) | |
| H5 | 0.5006 | −0.3177 | 0.5992 | 0.048* | |
| C6 | 0.6667 (9) | −0.1981 (8) | 0.5368 (6) | 0.0412 (17) | |
| H6 | 0.7107 | −0.2254 | 0.6192 | 0.049* | |
| C7 | 0.7211 (8) | −0.1005 (8) | 0.4222 (7) | 0.0352 (15) | |
| C8 | 0.8584 (9) | 0.0501 (7) | 0.2814 (7) | 0.0356 (15) | |
| C9 | 0.9829 (9) | 0.1352 (8) | 0.2529 (7) | 0.0413 (17) | |
| H9A | 1.0576 | 0.0907 | 0.3267 | 0.050* | |
| H9B | 1.0582 | 0.1208 | 0.1716 | 0.050* | |
| C10 | 0.8891 (10) | 0.3058 (9) | 0.2353 (7) | 0.0427 (18) | |
| C11A | 0.9188 (18) | 0.5401 (18) | 0.2280 (15) | 0.063 (4) | 0.686 (18) |
| H11A | 0.9056 | 0.5869 | 0.1321 | 0.076* | 0.686 (18) |
| H11B | 0.8046 | 0.5759 | 0.2768 | 0.076* | 0.686 (18) |
| C12A | 1.0484 (16) | 0.5825 (15) | 0.2679 (15) | 0.062 (4) | 0.686 (18) |
| H12A | 1.0704 | 0.5257 | 0.3604 | 0.093* | 0.686 (18) |
| H12B | 1.0023 | 0.6924 | 0.2575 | 0.093* | 0.686 (18) |
| H12C | 1.1566 | 0.5569 | 0.2117 | 0.093* | 0.686 (18) |
| C11B | 0.907 (4) | 0.515 (4) | 0.288 (3) | 0.063 (4) | 0.314 (18) |
| H11C | 0.9183 | 0.5081 | 0.3793 | 0.076* | 0.314 (18) |
| H11D | 0.7833 | 0.5622 | 0.2708 | 0.076* | 0.314 (18) |
| C12B | 1.014 (4) | 0.600 (3) | 0.187 (3) | 0.062 (4) | 0.314 (18) |
| H12D | 0.9653 | 0.6418 | 0.1013 | 0.093* | 0.314 (18) |
| H12E | 1.1330 | 0.5299 | 0.1792 | 0.093* | 0.314 (18) |
| H12F | 1.0114 | 0.6839 | 0.2154 | 0.093* | 0.314 (18) |
| C13 | 0.5715 (11) | 0.2879 (9) | 0.0038 (7) | 0.053 (2) | |
| H13A | 0.5850 | 0.3558 | 0.0456 | 0.063* | |
| H13B | 0.5662 | 0.3412 | −0.0921 | 0.063* | |
| C14 | 0.3993 (12) | 0.2654 (10) | 0.0593 (9) | 0.069 (3) | |
| H14A | 0.3947 | 0.1822 | 0.0339 | 0.103* | |
| H14B | 0.3039 | 0.3599 | 0.0236 | 0.103* | |
| H14C | 0.3890 | 0.2397 | 0.1558 | 0.103* |