| x | y | z | Uiso*/Ueq | ||
| Co1 | 0.93113 (6) | 0.750000 | 0.27609 (3) | 0.01820 (10) | |
| N1 | 1.1349 (3) | 0.750000 | 0.15392 (15) | 0.0236 (4) | |
| C1 | 1.2586 (4) | 0.750000 | 0.08142 (17) | 0.0197 (4) | |
| S1 | 1.43347 (10) | 0.750000 | −0.01905 (4) | 0.02516 (13) | |
| N2 | 1.1055 (3) | 0.750000 | 0.43574 (15) | 0.0228 (4) | |
| C2 | 1.2525 (4) | 0.750000 | 0.52018 (17) | 0.0202 (4) | |
| S2 | 1.46184 (10) | 0.750000 | 0.63528 (4) | 0.02618 (13) | |
| N11 | 0.7113 (2) | 0.64220 (8) | 0.26788 (10) | 0.0186 (2) | |
| C11 | 0.5802 (3) | 0.62788 (9) | 0.35490 (12) | 0.0194 (3) | |
| H11 | 0.614076 | 0.664879 | 0.420344 | 0.023* | |
| C12 | 0.4021 (3) | 0.56372 (9) | 0.35509 (12) | 0.0197 (3) | |
| H12 | 0.318372 | 0.556780 | 0.419671 | 0.024* | |
| C13 | 0.3428 (3) | 0.50769 (9) | 0.25904 (12) | 0.0196 (3) | |
| C14 | 0.4861 (3) | 0.52099 (10) | 0.16919 (12) | 0.0216 (3) | |
| H14 | 0.460807 | 0.483952 | 0.103587 | 0.026* | |
| C15 | 0.6609 (3) | 0.58727 (9) | 0.17704 (12) | 0.0203 (3) | |
| H15 | 0.752119 | 0.595055 | 0.115020 | 0.024* | |
| N12 | 0.1612 (2) | 0.44622 (8) | 0.25328 (11) | 0.0229 (3) | |
| C16 | 0.0279 (3) | 0.43142 (10) | 0.34987 (14) | 0.0265 (3) | |
| H16A | 0.147210 | 0.410913 | 0.416077 | 0.040* | |
| H16B | −0.103220 | 0.386937 | 0.329058 | 0.040* | |
| H16C | −0.049866 | 0.486459 | 0.369491 | 0.040* | |
| C17 | 0.1036 (3) | 0.38967 (11) | 0.15329 (15) | 0.0320 (4) | |
| H17A | 0.053675 | 0.425800 | 0.084731 | 0.048* | |
| H17B | −0.034880 | 0.349998 | 0.163508 | 0.048* | |
| H17C | 0.253102 | 0.355095 | 0.144230 | 0.048* |