| x | y | z | Uiso*/Ueq | ||
| Ni1 | 0.50342 (3) | 0.25347 (2) | 0.48264 (2) | 0.01306 (8) | |
| Cl1 | 0.64202 (5) | 0.35611 (5) | 0.47889 (5) | 0.01674 (12) | |
| Cl2 | 0.36209 (5) | 0.14962 (5) | 0.48636 (5) | 0.01653 (12) | |
| N11 | 0.3352 (2) | 0.36558 (18) | 0.58739 (17) | 0.0166 (4) | |
| H11A | 0.275 (2) | 0.378 (2) | 0.558 (2) | 0.020* | |
| H11B | 0.352 (2) | 0.431 (2) | 0.573 (2) | 0.020* | |
| C11 | 0.2928 (2) | 0.31967 (19) | 0.71270 (19) | 0.0157 (4) | |
| C12 | 0.2248 (2) | 0.2323 (2) | 0.75867 (19) | 0.0164 (5) | |
| H12 | 0.205531 | 0.205855 | 0.707310 | 0.020* | |
| O13 | 0.11618 (18) | 0.09999 (16) | 0.93113 (14) | 0.0279 (4) | |
| C13 | 0.1853 (2) | 0.1843 (2) | 0.8798 (2) | 0.0195 (5) | |
| C14 | 0.2155 (2) | 0.2202 (2) | 0.9554 (2) | 0.0222 (5) | |
| H14 | 0.190108 | 0.185492 | 1.038361 | 0.027* | |
| C15 | 0.2830 (2) | 0.3071 (2) | 0.9086 (2) | 0.0223 (5) | |
| H15 | 0.303439 | 0.332402 | 0.960012 | 0.027* | |
| C16 | 0.3215 (2) | 0.3580 (2) | 0.7873 (2) | 0.0185 (5) | |
| H16 | 0.366913 | 0.418434 | 0.755974 | 0.022* | |
| C17 | 0.0651 (3) | 0.0796 (2) | 0.8560 (2) | 0.0306 (6) | |
| H17A | 0.006179 | 0.158736 | 0.820813 | 0.037* | |
| H17B | 0.014986 | 0.020045 | 0.902455 | 0.037* | |
| H17C | 0.139042 | 0.046029 | 0.793178 | 0.037* | |
| N21 | 0.6746 (2) | 0.14469 (17) | 0.37458 (16) | 0.0158 (4) | |
| H21A | 0.664 (2) | 0.072 (2) | 0.397 (2) | 0.019* | |
| H21B | 0.741 (2) | 0.143 (2) | 0.391 (2) | 0.019* | |
| C21 | 0.6950 (2) | 0.1932 (2) | 0.24955 (18) | 0.0162 (5) | |
| O33 | 1.00929 (15) | −0.14771 (14) | 0.62401 (13) | 0.0208 (4) | |
| C22 | 0.6279 (2) | 0.1668 (2) | 0.19530 (19) | 0.0170 (5) | |
| H22 | 0.575639 | 0.112201 | 0.239635 | 0.020* | |
| O23 | 0.57495 (17) | 0.20291 (15) | 0.01482 (13) | 0.0227 (4) | |
| C23 | 0.6384 (2) | 0.2214 (2) | 0.07549 (19) | 0.0185 (5) | |
| C24 | 0.7149 (3) | 0.3015 (2) | 0.0103 (2) | 0.0261 (6) | |
| H24 | 0.721742 | 0.338922 | −0.071467 | 0.031* | |
| C25 | 0.7802 (3) | 0.3257 (2) | 0.0657 (2) | 0.0287 (6) | |
| H25 | 0.832512 | 0.380328 | 0.021309 | 0.034* | |
| C26 | 0.7717 (2) | 0.2719 (2) | 0.1858 (2) | 0.0226 (5) | |
| H26 | 0.817848 | 0.289221 | 0.222808 | 0.027* | |
| C27 | 0.5077 (3) | 0.1107 (2) | 0.0754 (2) | 0.0247 (5) | |
| H27A | 0.569940 | 0.031131 | 0.105624 | 0.030* | |
| H27B | 0.473733 | 0.100612 | 0.020716 | 0.030* | |
| H27C | 0.433351 | 0.137241 | 0.141548 | 0.030* | |
| N31 | 0.55035 (19) | 0.10066 (17) | 0.63226 (16) | 0.0147 (4) | |
| H31A | 0.475 (2) | 0.121 (2) | 0.691 (2) | 0.018* | |
| H31B | 0.551 (2) | 0.040 (2) | 0.614 (2) | 0.018* | |
| C31 | 0.6663 (2) | 0.06435 (19) | 0.67155 (18) | 0.0146 (4) | |
| C32 | 0.7799 (2) | −0.02535 (19) | 0.62731 (18) | 0.0152 (4) | |
| H32 | 0.780233 | −0.061587 | 0.572592 | 0.018* | |
| C33 | 0.8928 (2) | −0.0614 (2) | 0.66390 (19) | 0.0165 (5) | |
| C34 | 0.8918 (2) | −0.0100 (2) | 0.74531 (19) | 0.0200 (5) | |
| H34 | 0.968644 | −0.035787 | 0.771305 | 0.024* | |
| C35 | 0.7780 (2) | 0.0787 (2) | 0.78804 (19) | 0.0205 (5) | |
| H35 | 0.777267 | 0.114153 | 0.843589 | 0.025* | |
| C36 | 0.6646 (2) | 0.1173 (2) | 0.75138 (19) | 0.0187 (5) | |
| H36 | 0.587098 | 0.179170 | 0.780764 | 0.022* | |
| C37 | 1.0107 (2) | −0.2039 (2) | 0.5425 (2) | 0.0223 (5) | |
| H37A | 0.943022 | −0.246875 | 0.579432 | 0.027* | |
| H37B | 1.098606 | −0.264165 | 0.520807 | 0.027* | |
| H37C | 0.991446 | −0.139306 | 0.471444 | 0.027* | |
| N41 | 0.4506 (2) | 0.41029 (18) | 0.33230 (17) | 0.0174 (4) | |
| H41A | 0.464 (2) | 0.465 (2) | 0.343 (2) | 0.021* | |
| H41B | 0.509 (2) | 0.388 (2) | 0.273 (2) | 0.021* | |
| C41 | 0.3218 (2) | 0.4570 (2) | 0.31188 (19) | 0.0158 (5) | |
| C42 | 0.2933 (2) | 0.4009 (2) | 0.25224 (18) | 0.0166 (5) | |
| H42 | 0.360547 | 0.334924 | 0.219965 | 0.020* | |
| O43 | 0.14760 (16) | 0.38059 (15) | 0.17817 (14) | 0.0234 (4) | |
| C43 | 0.1662 (2) | 0.4410 (2) | 0.23955 (19) | 0.0175 (5) | |
| C44 | 0.0670 (2) | 0.5362 (2) | 0.2874 (2) | 0.0232 (5) | |
| H44 | −0.020672 | 0.562393 | 0.280350 | 0.028* | |
| C45 | 0.0980 (3) | 0.5922 (2) | 0.3455 (2) | 0.0285 (6) | |
| H45 | 0.030717 | 0.658162 | 0.377741 | 0.034* | |
| C46 | 0.2242 (2) | 0.5547 (2) | 0.3578 (2) | 0.0221 (5) | |
| H46 | 0.244053 | 0.595015 | 0.397112 | 0.027* | |
| C47 | 0.0172 (2) | 0.4192 (2) | 0.1650 (2) | 0.0251 (5) | |
| H47A | −0.046398 | 0.405454 | 0.243101 | 0.030* | |
| H47B | 0.016330 | 0.370547 | 0.118882 | 0.030* | |
| H47C | −0.007743 | 0.507929 | 0.123847 | 0.030* |