| x | y | z | Uiso*/Ueq | ||
| Br1 | 0.15368 (7) | 0.46873 (4) | 0.40230 (3) | 0.03826 (12) | |
| Br2 | 0.21628 (8) | 0.13145 (5) | 0.44057 (3) | 0.04584 (13) | |
| C1 | 0.2846 (5) | 0.3563 (4) | 0.3004 (2) | 0.0251 (6) | |
| C2 | 0.2791 (5) | 0.2074 (4) | 0.3085 (3) | 0.0265 (6) | |
| C3 | 0.3191 (6) | 0.0802 (4) | 0.2281 (3) | 0.0281 (7) | |
| C4 | 0.2643 (5) | 0.1158 (4) | 0.1074 (3) | 0.0266 (6) | |
| H4A | 0.115877 | 0.154728 | 0.094409 | 0.032* | |
| H4B | 0.235588 | 0.018273 | 0.058883 | 0.032* | |
| S5 | 0.46965 (15) | 0.24522 (9) | 0.06328 (7) | 0.02945 (18) | |
| C6 | 0.5605 (5) | 0.3987 (3) | 0.1695 (3) | 0.0254 (6) | |
| H6A | 0.674923 | 0.368072 | 0.229620 | 0.031* | |
| H6B | 0.645465 | 0.484410 | 0.140356 | 0.031* | |
| C7 | 0.3767 (5) | 0.4610 (3) | 0.2221 (3) | 0.0226 (6) | |
| C8 | 0.5636 (6) | 0.0428 (5) | 0.2667 (4) | 0.0401 (9) | |
| H8A | 0.586667 | −0.036909 | 0.213729 | 0.060* | |
| H8B | 0.578609 | 0.006994 | 0.339500 | 0.060* | |
| H8C | 0.681643 | 0.134537 | 0.271694 | 0.060* | |
| C9 | 0.1385 (7) | −0.0676 (4) | 0.2226 (4) | 0.0396 (8) | |
| H9A | 0.155064 | −0.144330 | 0.165629 | 0.059* | |
| H9B | −0.019675 | −0.045063 | 0.204374 | 0.059* | |
| H9C | 0.165983 | −0.106587 | 0.294348 | 0.059* | |
| O10 | 0.6724 (5) | 0.1800 (3) | 0.0569 (3) | 0.0434 (7) | |
| O11 | 0.3486 (5) | 0.2945 (3) | −0.0361 (2) | 0.0416 (6) | |
| C12 | 0.1749 (6) | 0.4981 (4) | 0.1357 (3) | 0.0300 (7) | |
| H12A | 0.238109 | 0.561693 | 0.085059 | 0.045* | |
| H12B | 0.078319 | 0.553061 | 0.172897 | 0.045* | |
| H12C | 0.079307 | 0.403256 | 0.093870 | 0.045* | |
| C13 | 0.5228 (6) | 0.6125 (4) | 0.2895 (3) | 0.0315 (7) | |
| H13A | 0.593338 | 0.675014 | 0.240333 | 0.047* | |
| H13B | 0.646160 | 0.589899 | 0.348092 | 0.047* | |
| H13C | 0.420881 | 0.668146 | 0.322457 | 0.047* |