| x | y | z | Uiso*/Ueq | ||
| Ni | 0.10799 (2) | 0.41253 (2) | 0.93990 (2) | 0.01428 (5) | |
| N1 | 0.21118 (7) | 0.43570 (7) | 0.90627 (7) | 0.01684 (19) | |
| N2 | 0.05856 (7) | 0.39854 (7) | 0.80601 (7) | 0.01515 (19) | |
| N3 | −0.00188 (7) | 0.36827 (7) | 0.94266 (7) | 0.01631 (19) | |
| N4 | 0.14688 (8) | 0.46458 (8) | 1.06929 (8) | 0.0179 (2) | |
| H4A | 0.1037 (17) | 0.4707 (17) | 1.0960 (18) | 0.060 (7)* | |
| H4B | 0.1871 (18) | 0.4399 (19) | 1.1142 (19) | 0.063 (7)* | |
| H4C | 0.1692 (16) | 0.5156 (18) | 1.0630 (17) | 0.056 (7)* | |
| C1 | 0.29896 (8) | 0.45061 (9) | 0.94997 (9) | 0.0190 (2) | |
| C2 | 0.33888 (8) | 0.47073 (10) | 0.87809 (10) | 0.0227 (3) | |
| H2 | 0.399240 | 0.484362 | 0.889319 | 0.027* | |
| C3 | 0.27366 (8) | 0.46719 (9) | 0.78618 (9) | 0.0188 (2) | |
| C4 | 0.19592 (8) | 0.44495 (9) | 0.80609 (9) | 0.0171 (2) | |
| C5 | 0.10722 (8) | 0.42434 (8) | 0.74805 (9) | 0.0162 (2) | |
| C6 | 0.06831 (9) | 0.42720 (9) | 0.64636 (9) | 0.0185 (2) | |
| H6 | 0.101605 | 0.443252 | 0.604162 | 0.022* | |
| C7 | −0.02032 (9) | 0.40596 (9) | 0.60869 (9) | 0.0200 (2) | |
| H7 | −0.047903 | 0.408038 | 0.539816 | 0.024* | |
| C8 | −0.06959 (8) | 0.38168 (9) | 0.66984 (9) | 0.0190 (2) | |
| H8 | −0.130417 | 0.368353 | 0.643358 | 0.023* | |
| C9 | −0.02792 (8) | 0.37728 (8) | 0.77075 (9) | 0.0159 (2) | |
| C10 | −0.06230 (8) | 0.35450 (8) | 0.85048 (9) | 0.0162 (2) | |
| C11 | −0.14162 (8) | 0.32195 (8) | 0.86028 (9) | 0.0170 (2) | |
| C12 | −0.12798 (8) | 0.31616 (9) | 0.96247 (9) | 0.0186 (2) | |
| H12 | −0.169888 | 0.296952 | 0.993071 | 0.022* | |
| C13 | −0.04184 (8) | 0.34373 (8) | 1.01047 (9) | 0.0172 (2) | |
| C14 | 0.34369 (8) | 0.43631 (9) | 1.05496 (9) | 0.0196 (2) | |
| C15 | 0.32402 (9) | 0.36205 (10) | 1.10428 (10) | 0.0225 (3) | |
| H15 | 0.278667 | 0.322055 | 1.070416 | 0.027* | |
| C16 | 0.37015 (10) | 0.34625 (10) | 1.20222 (10) | 0.0264 (3) | |
| H16 | 0.354631 | 0.296548 | 1.234851 | 0.032* | |
| C17 | 0.43869 (9) | 0.40205 (11) | 1.25325 (10) | 0.0273 (3) | |
| C18 | 0.45818 (9) | 0.47588 (11) | 1.20459 (11) | 0.0274 (3) | |
| H18 | 0.504218 | 0.515165 | 1.238430 | 0.033* | |
| C19 | 0.41132 (9) | 0.49320 (10) | 1.10702 (10) | 0.0233 (3) | |
| H19 | 0.425507 | 0.544340 | 1.075466 | 0.028* | |
| C20 | 0.49213 (12) | 0.38050 (14) | 1.35736 (12) | 0.0393 (4) | |
| H20A | 0.458982 | 0.339379 | 1.386063 | 0.059* | |
| H20B | 0.504500 | 0.435775 | 1.395978 | 0.059* | |
| H20C | 0.547612 | 0.352361 | 1.357653 | 0.059* | |
| C21 | 0.28514 (8) | 0.48099 (9) | 0.68838 (9) | 0.0186 (2) | |
| C22 | 0.32480 (11) | 0.41602 (10) | 0.64649 (11) | 0.0266 (3) | |
| H22 | 0.346065 | 0.362588 | 0.681707 | 0.032* | |
| C23 | 0.33372 (12) | 0.42831 (11) | 0.55354 (11) | 0.0308 (3) | |
| H23 | 0.360985 | 0.383006 | 0.526433 | 0.037* | |
| C24 | 0.30348 (10) | 0.50564 (10) | 0.49969 (10) | 0.0245 (3) | |
| C25 | 0.26657 (10) | 0.57145 (10) | 0.54301 (10) | 0.0235 (3) | |
| H25 | 0.247296 | 0.625774 | 0.508725 | 0.028* | |
| C26 | 0.25718 (9) | 0.55955 (10) | 0.63571 (10) | 0.0231 (3) | |
| H26 | 0.231342 | 0.605643 | 0.663410 | 0.028* | |
| C27 | 0.31087 (14) | 0.51780 (13) | 0.39833 (12) | 0.0414 (4) | |
| H27A | 0.362859 | 0.485913 | 0.393138 | 0.062* | |
| H27B | 0.316402 | 0.581651 | 0.385761 | 0.062* | |
| H27C | 0.258167 | 0.493772 | 0.350014 | 0.062* | |
| C28 | 0.00284 (8) | 0.34193 (8) | 1.11671 (9) | 0.0179 (2) | |
| C29 | −0.03979 (9) | 0.37551 (9) | 1.18122 (10) | 0.0215 (2) | |
| H29 | −0.096129 | 0.402330 | 1.155903 | 0.026* | |
| C30 | −0.00052 (11) | 0.37002 (9) | 1.28201 (10) | 0.0257 (3) | |
| H30 | −0.031062 | 0.391957 | 1.324719 | 0.031* | |
| C31 | 0.08258 (10) | 0.33305 (9) | 1.32141 (10) | 0.0254 (3) | |
| C32 | 0.12548 (10) | 0.29963 (9) | 1.25727 (10) | 0.0238 (3) | |
| H32 | 0.182468 | 0.274300 | 1.282871 | 0.029* | |
| C33 | 0.08576 (9) | 0.30297 (9) | 1.15627 (9) | 0.0202 (2) | |
| H33 | 0.115269 | 0.278520 | 1.113748 | 0.024* | |
| C34 | 0.12424 (13) | 0.32882 (12) | 1.43072 (11) | 0.0371 (4) | |
| H34A | 0.148744 | 0.387517 | 1.454991 | 0.056* | |
| H34B | 0.171345 | 0.284084 | 1.446531 | 0.056* | |
| H34C | 0.079770 | 0.312095 | 1.461879 | 0.056* | |
| C35 | −0.22326 (8) | 0.29502 (8) | 0.78474 (9) | 0.0181 (2) | |
| C36 | −0.22213 (8) | 0.24553 (9) | 0.70235 (10) | 0.0205 (2) | |
| H36 | −0.167373 | 0.230297 | 0.693374 | 0.025* | |
| C37 | −0.29980 (9) | 0.21818 (10) | 0.63324 (10) | 0.0235 (3) | |
| H37 | −0.297210 | 0.184450 | 0.577976 | 0.028* | |
| C38 | −0.38148 (9) | 0.23948 (10) | 0.64380 (11) | 0.0250 (3) | |
| C39 | −0.38268 (9) | 0.28783 (10) | 0.72610 (11) | 0.0263 (3) | |
| H39 | −0.437551 | 0.302475 | 0.735130 | 0.032* | |
| C40 | −0.30516 (9) | 0.31540 (10) | 0.79584 (10) | 0.0232 (3) | |
| H40 | −0.307994 | 0.348378 | 0.851496 | 0.028* | |
| C41 | −0.46521 (10) | 0.20943 (12) | 0.56827 (12) | 0.0343 (3) | |
| H41A | −0.480968 | 0.149536 | 0.585162 | 0.051* | |
| H41B | −0.456395 | 0.207820 | 0.503525 | 0.051* | |
| H41C | −0.512642 | 0.251416 | 0.567071 | 0.051* |