| x | y | z | Uiso*/Ueq | ||
| Ni1 | 0.230880 (7) | 0.50781 (2) | 0.25665 (2) | 0.00841 (4) | |
| O1 | 0.36657 (5) | 0.27840 (12) | 0.44207 (8) | 0.0123 (2) | |
| O2 | 0.30848 (5) | 0.35043 (12) | 0.30169 (8) | 0.0110 (2) | |
| O3 | 0.15872 (5) | 0.68763 (13) | 0.28120 (8) | 0.0131 (2) | |
| O4 | 0.10593 (5) | 0.81657 (13) | 0.41025 (9) | 0.0133 (2) | |
| O5 | 0.35128 (5) | 0.74395 (13) | 0.04995 (8) | 0.0128 (2) | |
| O6 | 0.30178 (5) | 0.66991 (13) | 0.19960 (8) | 0.0113 (2) | |
| O7 | 0.15889 (5) | 0.32530 (12) | 0.24551 (9) | 0.0120 (2) | |
| O8 | 0.09570 (5) | 0.20477 (13) | 0.12645 (9) | 0.0146 (2) | |
| N1 | 0.23302 (5) | 0.53498 (17) | 0.41041 (11) | 0.0085 (2) | |
| N2 | 0.22246 (6) | 0.48264 (15) | 0.10356 (12) | 0.0090 (3) | |
| C1 | 0.27701 (7) | 0.45504 (17) | 0.46722 (12) | 0.0087 (2) | |
| C2 | 0.28041 (8) | 0.47344 (19) | 0.57519 (13) | 0.0109 (3) | |
| H2A | 0.3120 | 0.4178 | 0.6153 | 0.013* | |
| C3 | 0.23594 (7) | 0.57630 (18) | 0.62343 (12) | 0.0112 (3) | |
| H3A | 0.2371 | 0.5909 | 0.6975 | 0.013* | |
| C4 | 0.18997 (7) | 0.65754 (17) | 0.56366 (11) | 0.0102 (3) | |
| H4A | 0.1593 | 0.7270 | 0.5958 | 0.012* | |
| C5 | 0.19040 (7) | 0.63384 (17) | 0.45558 (11) | 0.0088 (2) | |
| C6 | 0.32098 (6) | 0.35197 (16) | 0.39952 (12) | 0.0096 (2) | |
| C7 | 0.14761 (7) | 0.71970 (17) | 0.37710 (11) | 0.0102 (3) | |
| C8 | 0.26305 (6) | 0.56135 (18) | 0.04015 (12) | 0.0095 (3) | |
| C9 | 0.26076 (7) | 0.5380 (2) | −0.06858 (12) | 0.0105 (3) | |
| H9A | 0.2901 | 0.5919 | −0.1140 | 0.013* | |
| C10 | 0.21417 (7) | 0.43328 (18) | −0.10826 (11) | 0.0121 (3) | |
| H10A | 0.2116 | 0.4147 | −0.1818 | 0.015* | |
| C11 | 0.17109 (7) | 0.35526 (17) | −0.04071 (12) | 0.0110 (3) | |
| H11A | 0.1385 | 0.2857 | −0.0673 | 0.013* | |
| C12 | 0.17748 (6) | 0.38260 (17) | 0.06599 (12) | 0.0097 (2) | |
| C13 | 0.30969 (6) | 0.66803 (17) | 0.10021 (12) | 0.0101 (3) | |
| C14 | 0.14033 (7) | 0.29812 (17) | 0.15243 (12) | 0.0108 (3) | |
| N3 | 0.54006 (6) | 0.43977 (15) | 0.30200 (10) | 0.0123 (2) | |
| H3B | 0.5651 | 0.5201 | 0.3289 | 0.018* | |
| H3C | 0.5010 | 0.4809 | 0.2837 | 0.018* | |
| H3D | 0.5595 | 0.3971 | 0.2442 | 0.018* | |
| N4 | 0.44676 (5) | 0.16524 (15) | 0.27970 (10) | 0.0118 (2) | |
| H4B | 0.4502 | 0.2393 | 0.2270 | 0.018* | |
| H4C | 0.4162 | 0.1982 | 0.3263 | 0.018* | |
| H4D | 0.4354 | 0.0676 | 0.2523 | 0.018* | |
| C15 | 0.53120 (7) | 0.31041 (17) | 0.38271 (12) | 0.0130 (3) | |
| H15A | 0.4983 | 0.3459 | 0.4340 | 0.016* | |
| H15B | 0.5722 | 0.2949 | 0.4212 | 0.016* | |
| C16 | 0.51052 (7) | 0.14977 (17) | 0.33504 (12) | 0.0113 (2) | |
| H16A | 0.5437 | 0.1154 | 0.2827 | 0.014* | |
| C17 | 0.50526 (8) | 0.01962 (18) | 0.41937 (13) | 0.0174 (3) | |
| H17A | 0.4940 | −0.0840 | 0.3866 | 0.026* | |
| H17B | 0.4718 | 0.0499 | 0.4700 | 0.026* | |
| H17C | 0.5466 | 0.0091 | 0.4558 | 0.026* | |
| O1W | 0.42220 (5) | 0.59529 (14) | 0.30653 (9) | 0.0169 (2) | |
| H1WA | 0.4295 | 0.6786 | 0.2735 | 0.020* | |
| H1WB | 0.3837 | 0.5823 | 0.2945 | 0.020* | |
| O2W | 0.06395 (6) | 0.74698 (19) | 0.13415 (10) | 0.0297 (3) | |
| H2WA | 0.0821 | 0.6693 | 0.1612 | 0.036* | |
| H2WB | 0.0882 | 0.7755 | 0.0867 | 0.036* | |
| O3W | −0.03481 (5) | 0.15335 (15) | 0.09506 (9) | 0.0199 (2) | |
| H3WA | 0.0027 | 0.1743 | 0.0800 | 0.024* | |
| H3WB | −0.0520 | 0.1482 | 0.0372 | 0.024* | |
| O4W | 0.44262 (5) | 0.86620 (13) | 0.18005 (9) | 0.0158 (2) | |
| H4WA | 0.4731 | 0.8280 | 0.1474 | 0.019* | |
| H4WB | 0.4180 | 0.8294 | 0.1357 | 0.019* |