| x | y | z | Uiso*/Ueq | ||
| C1 | 0.2396 (2) | 0.5043 (3) | 0.48533 (12) | 0.0379 (5) | |
| N1 | −0.07005 (15) | −0.0094 (2) | 0.29964 (10) | 0.0336 (4) | |
| O1 | −0.05381 (13) | 0.28914 (19) | 0.30382 (8) | 0.0365 (4) | |
| S1 | 0.28934 (7) | 0.42402 (10) | 0.55206 (4) | 0.0571 (2) | |
| H3A | 0.2872 | 0.2970 | 0.5459 | 0.086* | |
| Zn1 | 0.0000 | 0.13605 (4) | 0.2500 | 0.03067 (13) | |
| C2 | 0.2944 (2) | 0.6098 (3) | 0.45584 (13) | 0.0364 (5) | |
| H2 | −0.251 (3) | −0.178 (4) | 0.3375 (18) | 0.058 (10)* | |
| N2 | −0.18947 (19) | −0.1506 (2) | 0.33454 (12) | 0.0412 (5) | |
| O2 | 0.10600 (13) | 0.25971 (19) | 0.33887 (9) | 0.0366 (4) | |
| S2 | 0.41436 (6) | 0.66341 (9) | 0.48428 (4) | 0.0489 (2) | |
| H3B | 0.4310 | 0.7829 | 0.4676 | 0.073* | |
| C3 | 0.2536 (2) | 0.6715 (3) | 0.40205 (13) | 0.0403 (6) | |
| H3 | 0.2896 | 0.7431 | 0.3821 | 0.048* | |
| C4 | 0.1594 (2) | 0.6260 (3) | 0.37831 (13) | 0.0415 (6) | |
| H4 | 0.1317 | 0.6689 | 0.3427 | 0.050* | |
| C5 | 0.10476 (19) | 0.5171 (3) | 0.40649 (12) | 0.0361 (5) | |
| C6 | 0.1456 (2) | 0.4587 (3) | 0.46066 (12) | 0.0393 (5) | |
| H6 | 0.1093 | 0.3877 | 0.4808 | 0.047* | |
| C7 | 0.0069 (2) | 0.4586 (3) | 0.37719 (14) | 0.0422 (6) | |
| H7A | −0.0251 | 0.5320 | 0.3515 | 0.051* | |
| H7B | −0.0406 | 0.4356 | 0.4097 | 0.051* | |
| C8 | 0.02273 (18) | 0.3261 (3) | 0.33751 (11) | 0.0312 (4) | |
| C9 | −0.0334 (2) | −0.0732 (3) | 0.35314 (13) | 0.0417 (6) | |
| H9 | 0.0316 | −0.0587 | 0.3714 | 0.050* | |
| C10 | −0.1071 (2) | −0.1607 (3) | 0.37499 (15) | 0.0449 (6) | |
| H10 | −0.1024 | −0.2166 | 0.4106 | 0.054* | |
| C11 | −0.16510 (19) | −0.0582 (3) | 0.28945 (12) | 0.0370 (5) | |
| C12 | −0.2349 (2) | −0.0175 (4) | 0.23679 (16) | 0.0590 (9) | |
| H12A | −0.2573 | 0.0791 | 0.2420 | 0.088* | |
| H12B | −0.2938 | −0.0795 | 0.2355 | 0.088* | |
| H12C | −0.1987 | −0.0257 | 0.1987 | 0.088* |