| x | y | z | Uiso*/Ueq | ||
| Cu1 | −0.03943 (3) | 0.83530 (3) | 0.16964 (3) | 0.05693 (13) | |
| S1 | −0.00326 (7) | 0.67390 (7) | 0.37486 (5) | 0.05609 (17) | |
| S2 | 0.11161 (9) | 0.47767 (7) | 0.28919 (5) | 0.06255 (18) | |
| N1 | −0.3026 (2) | 0.9293 (2) | 0.16879 (19) | 0.0580 (5) | |
| N2 | 0.1131 (2) | 0.9633 (2) | 0.17961 (19) | 0.0599 (5) | |
| N3 | −0.6377 (2) | 1.0592 (2) | 0.2077 (2) | 0.0694 (6) | |
| N4 | 0.3589 (3) | 0.6469 (2) | 0.38308 (18) | 0.0610 (5) | |
| N5 | 0.1249 (2) | 0.65814 (18) | 0.06703 (15) | 0.0464 (4) | |
| C1 | −0.4605 (3) | 0.9840 (2) | 0.1839 (2) | 0.0489 (5) | |
| C2 | 0.2361 (3) | 1.0016 (2) | 0.1905 (2) | 0.0480 (5) | |
| C3 | 0.1841 (3) | 0.7106 (2) | 0.43562 (18) | 0.0452 (4) | |
| C4 | 0.1311 (3) | 0.8103 (3) | 0.5330 (2) | 0.0612 (6) | |
| H4 | 0.0059 | 0.8499 | 0.5684 | 0.073* | |
| C5 | 0.2682 (4) | 0.8504 (3) | 0.5770 (2) | 0.0709 (7) | |
| H5 | 0.2372 | 0.9197 | 0.6414 | 0.085* | |
| C6 | 0.4516 (4) | 0.7863 (3) | 0.5242 (2) | 0.0692 (7) | |
| H6 | 0.5475 | 0.8109 | 0.5519 | 0.083* | |
| C7 | 0.4889 (3) | 0.6858 (3) | 0.4302 (2) | 0.0695 (7) | |
| H7 | 0.6136 | 0.6409 | 0.3963 | 0.083* | |
| C8 | 0.1811 (3) | 0.5212 (2) | 0.11824 (18) | 0.0462 (5) | |
| C9 | 0.2919 (4) | 0.4027 (2) | 0.0454 (2) | 0.0627 (6) | |
| H9 | 0.3245 | 0.3078 | 0.0850 | 0.075* | |
| C10 | 0.3528 (4) | 0.4264 (3) | −0.0852 (2) | 0.0681 (7) | |
| H10 | 0.4289 | 0.3484 | −0.1362 | 0.082* | |
| C11 | 0.2996 (4) | 0.5682 (3) | −0.1403 (2) | 0.0660 (6) | |
| H11 | 0.3402 | 0.5877 | −0.2292 | 0.079* | |
| C12 | 0.1868 (3) | 0.6795 (2) | −0.0633 (2) | 0.0568 (5) | |
| H12 | 0.1505 | 0.7748 | −0.1019 | 0.068* |