| x | y | z | Uiso*/Ueq | Occ. (<1) | |
| Ni1 | 0.48400 (3) | 0.13970 (2) | 0.38534 (2) | 0.01822 (7) | |
| Cl1 | 0.40893 (5) | 0.34256 (4) | 0.18937 (2) | 0.02646 (10) | |
| S1 | 0.26456 (5) | 0.23714 (4) | 0.41873 (2) | 0.02246 (10) | |
| N1 | 0.64016 (17) | 0.17644 (15) | 0.47031 (8) | 0.0235 (3) | |
| N2 | 0.66981 (17) | 0.04423 (14) | 0.34932 (8) | 0.0215 (3) | |
| N3 | 0.34538 (19) | 0.08851 (16) | 0.29300 (8) | 0.0225 (3) | |
| C1 | 0.3229 (2) | 0.33075 (16) | 0.49958 (9) | 0.0217 (3) | |
| C2 | 0.1926 (2) | 0.4054 (2) | 0.52601 (10) | 0.0288 (4) | |
| C3 | 0.2272 (3) | 0.4853 (2) | 0.58865 (11) | 0.0329 (4) | |
| C4 | 0.3922 (3) | 0.4947 (2) | 0.62816 (10) | 0.0330 (4) | |
| C5 | 0.5199 (2) | 0.4198 (2) | 0.60486 (10) | 0.0293 (4) | |
| C6 | 0.4898 (2) | 0.33615 (17) | 0.54095 (9) | 0.0236 (4) | |
| C7 | 0.6332 (2) | 0.25697 (19) | 0.52548 (9) | 0.0270 (4) | |
| C8 | 0.8076 (2) | 0.1028 (2) | 0.47227 (11) | 0.0344 (5) | |
| C9A | 0.7758 (3) | −0.0122 (2) | 0.41595 (12) | 0.0309 (5) | 0.864 (3) |
| C9B | 0.8355 (14) | 0.1034 (12) | 0.3869 (7) | 0.019 (3) | 0.136 (3) |
| C10A | 0.5894 (3) | −0.0624 (2) | 0.29769 (13) | 0.0287 (5) | 0.864 (3) |
| C11 | 0.4437 (2) | 0.0035 (2) | 0.24619 (10) | 0.0279 (4) | |
| C10B | 0.6424 (15) | 0.0424 (13) | 0.2701 (7) | 0.022 (3) | 0.136 (3) |
| C12A | 0.7731 (3) | 0.1392 (2) | 0.30855 (12) | 0.0277 (5) | 0.864 (3) |
| C12B | 0.6622 (19) | −0.1036 (12) | 0.3796 (8) | 0.026 (3) | 0.136 (3) |
| HN3A | 0.321 (3) | 0.170 (2) | 0.2682 (12) | 0.041 (6)* | |
| HN3B | 0.259 (2) | 0.044 (2) | 0.3013 (10) | 0.025 (5)* | |
| H2 | 0.077 (2) | 0.3969 (18) | 0.5015 (10) | 0.021 (5)* | |
| H3 | 0.140 (3) | 0.530 (2) | 0.6037 (11) | 0.035 (6)* | |
| H4 | 0.415 (3) | 0.551 (2) | 0.6699 (11) | 0.038 (6)* | |
| H5 | 0.633 (3) | 0.417 (2) | 0.6294 (11) | 0.033 (5)* | |
| H7 | 0.733 (2) | 0.2637 (19) | 0.5632 (10) | 0.028 (5)* | |
| H8A | 0.895 (3) | 0.165 (2) | 0.4615 (12) | 0.022 (6)* | 0.864 (3) |
| H8B | 0.840 (3) | 0.069 (2) | 0.5207 (12) | 0.027 (6)* | 0.864 (3) |
| H8C | 0.7997 | 0.0094 | 0.4910 | 0.041* | 0.136 (3) |
| H8D | 0.9022 | 0.1507 | 0.5039 | 0.041* | 0.136 (3) |
| H9A | 0.887 (3) | −0.053 (3) | 0.4044 (13) | 0.041 (7)* | 0.864 (3) |
| H9B | 0.698 (4) | −0.092 (3) | 0.4307 (15) | 0.045 (7)* | 0.864 (3) |
| H9C | 0.8526 | 0.1963 | 0.3691 | 0.023* | 0.136 (3) |
| H9D | 0.9350 | 0.0467 | 0.3791 | 0.023* | 0.136 (3) |
| H10A | 0.675 (3) | −0.105 (2) | 0.2715 (13) | 0.032 (6)* | 0.864 (3) |
| H10B | 0.547 (3) | −0.133 (2) | 0.3318 (14) | 0.030 (6)* | 0.864 (3) |
| H10C | 0.7177 | −0.0255 | 0.2512 | 0.027* | 0.136 (3) |
| H10D | 0.6670 | 0.1323 | 0.2501 | 0.027* | 0.136 (3) |
| H11A | 0.485 (3) | 0.063 (2) | 0.2104 (12) | 0.022 (5)* | 0.864 (3) |
| H11B | 0.371 (3) | −0.063 (2) | 0.2180 (12) | 0.024 (5)* | 0.864 (3) |
| H11C | 0.4066 | 0.0228 | 0.1928 | 0.033* | 0.136 (3) |
| H11D | 0.4251 | −0.0937 | 0.2552 | 0.033* | 0.136 (3) |
| H12A | 0.818 (3) | 0.216 (2) | 0.3439 (13) | 0.036 (6)* | 0.864 (3) |
| H12B | 0.696 (3) | 0.181 (2) | 0.2665 (13) | 0.029 (6)* | 0.864 (3) |
| H12C | 0.868 (3) | 0.089 (2) | 0.2898 (13) | 0.037 (7)* | 0.864 (3) |
| H12D | 0.6808 | −0.1020 | 0.4341 | 0.039* | 0.136 (3) |
| H12E | 0.7519 | −0.1583 | 0.3620 | 0.039* | 0.136 (3) |
| H12F | 0.5491 | −0.1428 | 0.3616 | 0.039* | 0.136 (3) |