| x | y | z | Uiso*/Ueq | ||
| C1 | −0.4336 (10) | −0.1420 (8) | 0.7590 (3) | 0.0265 (11) | |
| C2 | −0.2429 (10) | −0.1841 (9) | 0.7200 (3) | 0.0264 (12) | |
| H2 | −0.1959 | −0.3079 | 0.7159 | 0.032* | |
| C3 | −0.1322 (9) | −0.0462 (8) | 0.6895 (3) | 0.0258 (12) | |
| H3 | −0.1824 | 0.0764 | 0.6946 | 0.031* | |
| C4 | 0.0617 (10) | −0.0763 (7) | 0.6489 (3) | 0.0235 (11) | |
| C5 | 0.1860 (10) | 0.0569 (8) | 0.6186 (3) | 0.0222 (11) | |
| H5 | 0.1553 | 0.1849 | 0.6203 | 0.027* | |
| C6 | 0.3668 (10) | −0.0199 (8) | 0.5843 (3) | 0.0241 (12) | |
| C7 | 0.3838 (8) | −0.2120 (7) | 0.5887 (2) | 0.0191 (11) | |
| C8 | 0.5528 (11) | −0.3400 (7) | 0.5583 (3) | 0.0264 (12) | |
| H8A | 0.5059 | −0.3791 | 0.5142 | 0.040* | |
| H8B | 0.5713 | −0.4485 | 0.5865 | 0.040* | |
| H8C | 0.6888 | −0.2741 | 0.5546 | 0.040* | |
| N1 | −0.5883 (9) | −0.1203 (8) | 0.7912 (3) | 0.0331 (11) | |
| S1 | 0.1701 (3) | −0.2987 (2) | 0.63524 (7) | 0.0246 (3) | |
| Br1 | 0.57000 (10) | 0.12692 (8) | 0.53635 (3) | 0.0319 (2) |