| x | y | z | Uiso*/Ueq | ||
| Br1 | 0.36045 (4) | 0.54960 (3) | 0.34080 (3) | 0.01538 (12) | |
| Cu1 | 0.58645 (5) | 0.64663 (4) | 0.47542 (4) | 0.01478 (13) | |
| S1 | 0.91726 (10) | 0.82315 (9) | 0.48313 (10) | 0.0201 (2) | |
| N1 | 0.7467 (3) | 0.5936 (3) | 0.3976 (3) | 0.0135 (6) | |
| C2 | 0.8735 (4) | 0.6601 (3) | 0.4079 (3) | 0.0127 (7) | |
| C3 | 0.9838 (4) | 0.6033 (4) | 0.3631 (3) | 0.0176 (8) | |
| H3 | 1.072777 | 0.652922 | 0.372109 | 0.021* | |
| C4 | 0.9622 (4) | 0.4747 (4) | 0.3060 (4) | 0.0191 (8) | |
| H4 | 1.036808 | 0.433779 | 0.276414 | 0.023* | |
| C5 | 0.8301 (4) | 0.4056 (4) | 0.2920 (3) | 0.0186 (8) | |
| H5 | 0.811443 | 0.317584 | 0.251361 | 0.022* | |
| C6 | 0.7270 (4) | 0.4681 (4) | 0.3387 (4) | 0.0168 (8) | |
| H6 | 0.636629 | 0.420650 | 0.329185 | 0.020* | |
| C7 | 0.7453 (4) | 0.8986 (4) | 0.4850 (4) | 0.0171 (8) | |
| H7A | 0.762903 | 0.996856 | 0.512413 | 0.021* | |
| H7B | 0.677805 | 0.898701 | 0.397736 | 0.021* | |
| C8 | 0.6700 (4) | 0.8262 (4) | 0.5692 (4) | 0.0192 (8) | |
| H8 | 0.729668 | 0.778274 | 0.641149 | 0.023* | |
| C9 | 0.5222 (5) | 0.8253 (4) | 0.5484 (4) | 0.0247 (9) | |
| H9A | 0.459626 | 0.872317 | 0.477213 | 0.030* | |
| H9B | 0.481069 | 0.777660 | 0.605052 | 0.030* |