| x | y | z | Uiso*/Ueq | ||
| Ni1 | 0.500000 | 0.500000 | 0.500000 | 0.02724 (12) | |
| Cl1 | 0.14959 (7) | −0.20644 (6) | 0.64253 (6) | 0.0683 (2) | |
| N1 | 0.49579 (14) | 0.68437 (13) | 0.49747 (12) | 0.0302 (4) | |
| N2 | 0.14853 (18) | 0.02547 (18) | 0.65643 (15) | 0.0489 (5) | |
| O1 | 0.63069 (14) | 0.50565 (11) | 0.63625 (12) | 0.0365 (3) | |
| H11 | 0.6796 (16) | 0.5604 (14) | 0.6359 (19) | 0.044* | |
| H12 | 0.6766 (17) | 0.4477 (13) | 0.6434 (18) | 0.044* | |
| O2 | 0.35666 (14) | 0.50182 (12) | 0.60512 (12) | 0.0381 (3) | |
| H21 | 0.363 (2) | 0.5067 (18) | 0.6729 (8) | 0.046* | |
| H22 | 0.2918 (13) | 0.4706 (19) | 0.5828 (17) | 0.046* | |
| O3 | 0.21575 (15) | 0.29848 (13) | 0.36561 (13) | 0.0513 (4) | |
| O4 | 0.15477 (15) | 0.36711 (14) | 0.52437 (14) | 0.0577 (5) | |
| O5 | 0.77684 (18) | 0.31004 (15) | 0.67043 (15) | 0.0578 (5) | |
| H51 | 0.765 (2) | 0.280 (2) | 0.7309 (13) | 0.069* | |
| H52 | 0.8451 (14) | 0.341 (2) | 0.670 (2) | 0.069* | |
| O6 | −0.02489 (19) | 0.4641 (2) | 0.64545 (15) | 0.0691 (5) | |
| H61 | 0.027 (2) | 0.434 (2) | 0.608 (2) | 0.083* | |
| H62 | −0.063 (2) | 0.511 (2) | 0.604 (2) | 0.083* | |
| C1 | 0.5043 (2) | 0.74728 (16) | 0.40446 (16) | 0.0366 (5) | |
| H1 | 0.509493 | 0.706173 | 0.337893 | 0.044* | |
| C2 | 0.5057 (2) | 0.86964 (16) | 0.40158 (16) | 0.0368 (5) | |
| H2 | 0.511821 | 0.909144 | 0.334314 | 0.044* | |
| C3 | 0.49798 (17) | 0.93401 (15) | 0.49898 (15) | 0.0280 (4) | |
| C4 | 0.48697 (19) | 0.86865 (16) | 0.59518 (16) | 0.0361 (5) | |
| H4 | 0.480202 | 0.907506 | 0.662667 | 0.043* | |
| C5 | 0.48605 (19) | 0.74622 (15) | 0.59102 (16) | 0.0359 (5) | |
| H5 | 0.478228 | 0.704445 | 0.656807 | 0.043* | |
| C6 | 0.1538 (2) | 0.1347 (2) | 0.61298 (18) | 0.0456 (5) | |
| H6 | 0.147862 | 0.199385 | 0.660541 | 0.055* | |
| C7 | 0.16748 (18) | 0.15756 (17) | 0.50216 (16) | 0.0356 (5) | |
| C8 | 0.1733 (2) | 0.06049 (18) | 0.43203 (17) | 0.0414 (5) | |
| H8 | 0.180909 | 0.072105 | 0.356359 | 0.050* | |
| C9 | 0.1679 (2) | −0.05304 (19) | 0.47386 (18) | 0.0439 (5) | |
| H9 | 0.172347 | −0.119476 | 0.428227 | 0.053* | |
| C10 | 0.1557 (2) | −0.06397 (19) | 0.58621 (18) | 0.0429 (5) | |
| C11 | 0.17917 (18) | 0.28366 (18) | 0.46017 (19) | 0.0419 (5) |