| x | y | z | Uiso*/Ueq | ||
| Ni | −0.04446 (6) | 0.750000 | 0.86705 (4) | 0.01505 (12) | |
| O | −0.2636 (4) | 0.750000 | 0.5582 (3) | 0.0313 (6) | |
| N1 | 0.1861 (4) | 0.750000 | 1.0178 (3) | 0.0161 (5) | |
| N2 | −0.0255 (3) | 0.81813 (7) | 0.89233 (19) | 0.0169 (4) | |
| C1 | 0.5450 (5) | 0.750000 | 1.2176 (4) | 0.0242 (7) | |
| H1 | 0.670105 | 0.750000 | 1.288274 | 0.029* | |
| C2 | 0.4567 (4) | 0.79465 (9) | 1.1677 (3) | 0.0218 (5) | |
| H2 | 0.519973 | 0.824808 | 1.203580 | 0.026* | |
| C3 | 0.2721 (3) | 0.79438 (8) | 1.0632 (2) | 0.0170 (4) | |
| C4 | 0.1516 (3) | 0.83425 (8) | 0.9875 (2) | 0.0183 (5) | |
| C5 | 0.1610 (3) | 0.88577 (8) | 0.9845 (2) | 0.0185 (5) | |
| C6 | −0.0168 (3) | 0.90088 (8) | 0.8840 (2) | 0.0205 (5) | |
| H6 | −0.055029 | 0.933942 | 0.858799 | 0.025* | |
| C7 | −0.1264 (3) | 0.85917 (8) | 0.8283 (2) | 0.0179 (4) | |
| C8 | 0.3181 (3) | 0.91905 (8) | 1.0691 (2) | 0.0185 (4) | |
| C9 | 0.5277 (4) | 0.91026 (9) | 1.0823 (3) | 0.0221 (5) | |
| H9 | 0.572595 | 0.882978 | 1.031925 | 0.027* | |
| C10 | 0.6717 (4) | 0.94084 (9) | 1.1680 (3) | 0.0229 (5) | |
| H10 | 0.813288 | 0.933585 | 1.176897 | 0.028* | |
| C11 | 0.6134 (4) | 0.98169 (9) | 1.2407 (3) | 0.0221 (5) | |
| C12 | 0.4036 (4) | 0.99210 (9) | 1.2217 (3) | 0.0233 (5) | |
| H12 | 0.359528 | 1.020579 | 1.267031 | 0.028* | |
| C13 | 0.2591 (4) | 0.96129 (8) | 1.1373 (3) | 0.0218 (5) | |
| H13 | 0.117622 | 0.969085 | 1.125842 | 0.026* | |
| C14 | 0.7677 (4) | 1.01476 (10) | 1.3376 (3) | 0.0294 (6) | |
| H14A | 0.906304 | 1.002061 | 1.340151 | 0.044* | |
| H14B | 0.739580 | 1.015472 | 1.439028 | 0.044* | |
| H14C | 0.757029 | 1.048148 | 1.296201 | 0.044* | |
| C15 | −0.3239 (3) | 0.85618 (8) | 0.7220 (2) | 0.0174 (4) | |
| C16 | −0.3557 (4) | 0.88339 (8) | 0.5890 (3) | 0.0210 (5) | |
| H16 | −0.250400 | 0.904361 | 0.568115 | 0.025* | |
| C17 | −0.5400 (4) | 0.87994 (9) | 0.4874 (3) | 0.0242 (5) | |
| H17 | −0.558525 | 0.898537 | 0.397741 | 0.029* | |
| C18 | −0.6980 (4) | 0.84969 (10) | 0.5148 (3) | 0.0246 (5) | |
| C19 | −0.6676 (4) | 0.82337 (9) | 0.6479 (3) | 0.0243 (5) | |
| H19 | −0.773984 | 0.802848 | 0.669221 | 0.029* | |
| C20 | −0.4837 (4) | 0.82661 (9) | 0.7504 (3) | 0.0218 (5) | |
| H20 | −0.466766 | 0.808452 | 0.840810 | 0.026* | |
| C21 | −0.8980 (4) | 0.84547 (13) | 0.4040 (3) | 0.0388 (7) | |
| H21A | −0.898746 | 0.814872 | 0.347097 | 0.058* | |
| H21B | −0.912385 | 0.873591 | 0.335568 | 0.058* | |
| H21C | −1.012360 | 0.845229 | 0.457559 | 0.058* | |
| C22 | −0.2023 (5) | 0.750000 | 0.6821 (4) | 0.0204 (7) |