| x | y | z | Uiso*/Ueq | ||
| Ni1 | 0.32031 (7) | −0.26730 (4) | 0.18242 (4) | 0.01465 (17) | |
| O1 | 0.7267 (4) | −0.0698 (3) | 0.1164 (3) | 0.0285 (7) | |
| H1 | 0.740 (10) | −0.063 (6) | 0.046 (6) | 0.08 (2)* | |
| O2 | 0.5375 (4) | −0.1450 (3) | 0.1996 (2) | 0.0234 (7) | |
| O3 | 0.7296 (4) | −0.0603 (3) | −0.0768 (2) | 0.0275 (7) | |
| O4 | 0.5464 (4) | −0.1211 (2) | −0.2426 (2) | 0.0210 (6) | |
| O1W | 0.1140 (5) | −0.1417 (3) | 0.1203 (3) | 0.0243 (7) | |
| H1A | 0.163 (12) | −0.087 (8) | 0.106 (7) | 0.11 (3)* | |
| H1B | 0.041 (8) | −0.120 (5) | 0.142 (4) | 0.030 (16)* | |
| N1 | 0.3422 (5) | −0.2756 (3) | 0.0217 (3) | 0.0158 (7) | |
| N2 | 0.3437 (5) | −0.2632 (3) | −0.1527 (2) | 0.0141 (6) | |
| N3 | −0.1352 (5) | −0.5920 (3) | −0.1621 (3) | 0.0168 (7) | |
| C1 | 0.5860 (6) | −0.1354 (3) | 0.1176 (3) | 0.0178 (8) | |
| C2 | 0.4806 (5) | −0.1986 (3) | 0.0175 (3) | 0.0142 (8) | |
| C3 | 0.4813 (5) | −0.1914 (3) | −0.0886 (3) | 0.0148 (8) | |
| C4 | 0.5922 (6) | −0.1201 (3) | −0.1406 (3) | 0.0172 (8) | |
| C5 | 0.2647 (5) | −0.3130 (3) | −0.0826 (3) | 0.0144 (8) | |
| C6 | 0.1198 (5) | −0.4054 (3) | −0.1148 (3) | 0.0151 (8) | |
| C7 | −0.0568 (6) | −0.3944 (3) | −0.1030 (3) | 0.0161 (8) | |
| H7 | −0.090 (7) | −0.323 (4) | −0.074 (4) | 0.029 (13)* | |
| C8 | −0.1783 (6) | −0.4892 (4) | −0.1272 (3) | 0.0175 (8) | |
| H8 | −0.297 (6) | −0.478 (4) | −0.122 (3) | 0.014 (10)* | |
| C9 | 0.0311 (6) | −0.6007 (4) | −0.1785 (4) | 0.0231 (9) | |
| H9 | 0.047 (6) | −0.676 (4) | −0.206 (4) | 0.023 (12)* | |
| C10 | 0.1607 (6) | −0.5112 (4) | −0.1567 (3) | 0.0222 (9) | |
| H10 | 0.285 (7) | −0.522 (4) | −0.161 (4) | 0.030 (13)* |