| x | y | z | Uiso*/Ueq | ||
| Cu1 | 0.57740 (4) | 0.64590 (4) | 0.46958 (4) | 0.01225 (12) | |
| Cl1 | 0.36070 (8) | 0.54060 (8) | 0.34752 (7) | 0.01340 (18) | |
| S1 | 0.91865 (9) | 0.82046 (8) | 0.47781 (8) | 0.01693 (19) | |
| N1 | 0.7401 (3) | 0.5908 (2) | 0.3922 (2) | 0.0098 (5) | |
| C2 | 0.8718 (3) | 0.6558 (3) | 0.4035 (3) | 0.0113 (6) | |
| C3 | 0.9837 (3) | 0.5968 (3) | 0.3594 (3) | 0.0142 (7) | |
| H3 | 1.075431 | 0.645998 | 0.368256 | 0.017* | |
| C4 | 0.9603 (4) | 0.4679 (3) | 0.3036 (3) | 0.0175 (7) | |
| H4 | 1.036450 | 0.425281 | 0.275400 | 0.021* | |
| C5 | 0.8239 (4) | 0.4003 (3) | 0.2888 (3) | 0.0158 (7) | |
| H5 | 0.803694 | 0.311139 | 0.249195 | 0.019* | |
| C6 | 0.7184 (3) | 0.4656 (3) | 0.3331 (3) | 0.0145 (7) | |
| H6 | 0.624182 | 0.419633 | 0.321361 | 0.017* | |
| C7 | 0.7410 (4) | 0.8972 (3) | 0.4778 (3) | 0.0145 (7) | |
| H7A | 0.759319 | 0.996020 | 0.504812 | 0.017* | |
| H7B | 0.669754 | 0.896375 | 0.389294 | 0.017* | |
| C8 | 0.6665 (4) | 0.8249 (3) | 0.5633 (3) | 0.0137 (7) | |
| H8 | 0.729407 | 0.776905 | 0.636305 | 0.016* | |
| C9 | 0.5133 (4) | 0.8248 (3) | 0.5412 (3) | 0.0198 (8) | |
| H9A | 0.447951 | 0.872113 | 0.468765 | 0.024* | |
| H9B | 0.471792 | 0.777530 | 0.598143 | 0.024* |