| x | y | z | Uiso*/Ueq | ||
| Ni1 | 0.66455 (4) | 0.50226 (6) | 0.35327 (3) | 0.01526 (11) | |
| Ni2 | 0.41917 (4) | 0.48960 (6) | 0.15985 (3) | 0.01813 (12) | |
| Cl2 | 0.61155 (8) | 0.45928 (14) | 0.19208 (7) | 0.0259 (2) | |
| Cl3 | 0.48342 (7) | 0.60270 (12) | 0.30567 (7) | 0.0212 (2) | |
| Cl1 | 0.74487 (8) | 0.75170 (12) | 0.37010 (7) | 0.0249 (2) | |
| Cl4 | 0.38501 (9) | 0.25191 (13) | 0.21270 (9) | 0.0336 (3) | |
| O1 | 0.7388 (3) | 0.6301 (4) | 0.5389 (2) | 0.0244 (7) | |
| H1 | 0.740 (5) | 0.705 (7) | 0.507 (4) | 0.037* | |
| N1 | 0.8111 (3) | 0.3926 (4) | 0.3786 (2) | 0.0182 (7) | |
| N3 | 0.6939 (2) | 0.5043 (5) | 0.4853 (2) | 0.0183 (6) | |
| N2 | 0.6216 (3) | 0.2811 (4) | 0.3745 (2) | 0.0183 (7) | |
| H2 | 0.563 (4) | 0.289 (6) | 0.339 (3) | 0.022* | |
| O2 | 0.1908 (3) | 0.4533 (5) | 0.1497 (2) | 0.0339 (9) | |
| H2A | 0.226 (6) | 0.389 (9) | 0.176 (5) | 0.051* | |
| C8 | 0.6846 (3) | 0.3877 (5) | 0.5258 (3) | 0.0203 (8) | |
| C5 | 0.8008 (3) | 0.2431 (5) | 0.3699 (3) | 0.0202 (8) | |
| N6 | 0.2619 (3) | 0.5471 (4) | 0.1318 (2) | 0.0212 (8) | |
| N5 | 0.4081 (3) | 0.6943 (5) | 0.0936 (3) | 0.0394 (12) | |
| H5 | 0.468 (5) | 0.736 (8) | 0.140 (4) | 0.047* | |
| C12 | 0.7001 (3) | 0.1123 (6) | 0.5107 (3) | 0.0250 (9) | |
| H12A | 0.660298 | 0.022653 | 0.478112 | 0.030* | |
| H12B | 0.770464 | 0.117488 | 0.504159 | 0.030* | |
| C14 | 0.9033 (3) | 0.2356 (6) | 0.6758 (3) | 0.0257 (9) | |
| C3 | 0.9925 (4) | 0.2136 (6) | 0.4131 (3) | 0.0301 (11) | |
| H3 | 1.054899 | 0.151943 | 0.425362 | 0.036* | |
| C9 | 0.7192 (4) | 0.3765 (6) | 0.6253 (3) | 0.0279 (10) | |
| H9A | 0.653362 | 0.378843 | 0.638523 | 0.034* | |
| H9B | 0.764996 | 0.464264 | 0.654444 | 0.034* | |
| C1 | 0.9109 (3) | 0.4531 (5) | 0.4044 (3) | 0.0220 (9) | |
| H1A | 0.918464 | 0.558677 | 0.410777 | 0.026* | |
| C30 | 0.0369 (4) | 0.6416 (7) | −0.1114 (4) | 0.0357 (12) | |
| N4 | 0.3669 (3) | 0.4143 (6) | 0.0282 (3) | 0.0361 (11) | |
| C2 | 1.0041 (3) | 0.3660 (6) | 0.4222 (3) | 0.0277 (10) | |
| H2B | 1.074096 | 0.411370 | 0.440161 | 0.033* | |
| C25 | 0.1029 (4) | 0.7072 (7) | 0.0546 (4) | 0.0384 (13) | |
| H25A | 0.095090 | 0.786671 | 0.093629 | 0.046* | |
| H25B | 0.059972 | 0.619493 | 0.058673 | 0.046* | |
| C7 | 0.6314 (3) | 0.2540 (5) | 0.4678 (3) | 0.0206 (8) | |
| C4 | 0.8897 (4) | 0.1499 (6) | 0.3860 (3) | 0.0278 (10) | |
| H4 | 0.880183 | 0.044699 | 0.378533 | 0.033* | |
| C24 | 0.2208 (4) | 0.6641 (5) | 0.0869 (3) | 0.0258 (10) | |
| C6 | 0.6855 (3) | 0.1848 (5) | 0.3402 (3) | 0.0218 (8) | |
| H6A | 0.649955 | 0.182503 | 0.274260 | 0.026* | |
| H6B | 0.687313 | 0.081400 | 0.362311 | 0.026* | |
| C10 | 0.7844 (4) | 0.2319 (6) | 0.6644 (3) | 0.0281 (10) | |
| H10 | 0.785669 | 0.219265 | 0.725250 | 0.034* | |
| C23 | 0.2999 (4) | 0.7724 (5) | 0.0732 (4) | 0.0365 (12) | |
| C15 | 0.9419 (4) | 0.3220 (6) | 0.6296 (3) | 0.0301 (10) | |
| H15A | 1.016603 | 0.314817 | 0.638711 | 0.036* | |
| H15B | 0.894916 | 0.391186 | 0.587469 | 0.036* | |
| C31 | 0.0663 (3) | 0.5006 (7) | −0.0931 (3) | 0.0322 (10) | |
| H31A | 0.053020 | 0.430999 | −0.140077 | 0.039* | |
| H31B | 0.100801 | 0.468485 | −0.032826 | 0.039* | |
| C13 | 0.5139 (3) | 0.2394 (7) | 0.4628 (3) | 0.0314 (11) | |
| H13A | 0.471161 | 0.327732 | 0.433110 | 0.047* | |
| H13B | 0.516636 | 0.231714 | 0.523147 | 0.047* | |
| H13C | 0.479378 | 0.149469 | 0.428806 | 0.047* | |
| C11 | 0.7236 (4) | 0.0951 (6) | 0.6094 (3) | 0.0306 (11) | |
| H11A | 0.768517 | 0.004325 | 0.633040 | 0.037* | |
| H11B | 0.653697 | 0.081821 | 0.615749 | 0.037* | |
| C16 | 0.9776 (4) | 0.1259 (6) | 0.7427 (3) | 0.0313 (11) | |
| H16A | 0.980940 | 0.149758 | 0.802043 | 0.047* | |
| H16B | 1.051172 | 0.132186 | 0.743621 | 0.047* | |
| H16C | 0.948965 | 0.024270 | 0.726130 | 0.047* | |
| C18 | 0.2741 (6) | 0.2441 (10) | −0.0937 (4) | 0.0582 (18) | |
| H18 | 0.234602 | 0.153747 | −0.115022 | 0.070* | |
| C17 | 0.3151 (5) | 0.2832 (8) | −0.0055 (4) | 0.0493 (16) | |
| H17 | 0.306660 | 0.213712 | 0.035033 | 0.059* | |
| C26 | 0.0565 (4) | 0.7638 (7) | −0.0421 (4) | 0.0423 (14) | |
| H26 | −0.016160 | 0.810447 | −0.054167 | 0.051* | |
| C21 | 0.3804 (4) | 0.5139 (10) | −0.0254 (4) | 0.0504 (17) | |
| C28 | 0.2479 (5) | 0.8323 (7) | −0.0237 (4) | 0.0486 (16) | |
| H28A | 0.293285 | 0.915184 | −0.030027 | 0.058* | |
| H28B | 0.247256 | 0.751483 | −0.065083 | 0.058* | |
| C32 | −0.0176 (7) | 0.6926 (9) | −0.2067 (4) | 0.068 (2) | |
| H32A | 0.032890 | 0.756035 | −0.220891 | 0.101* | |
| H32B | −0.083660 | 0.749858 | −0.215141 | 0.101* | |
| H32C | −0.037751 | 0.605256 | −0.246168 | 0.101* | |
| C22 | 0.4373 (5) | 0.6511 (10) | 0.0162 (4) | 0.064 (2) | |
| H22A | 0.416191 | 0.732765 | −0.028357 | 0.077* | |
| H22B | 0.517365 | 0.635850 | 0.038173 | 0.077* | |
| C27 | 0.1312 (6) | 0.8883 (7) | −0.0493 (4) | 0.0552 (18) | |
| H27A | 0.101814 | 0.926492 | −0.111198 | 0.066* | |
| H27B | 0.132010 | 0.972060 | −0.009604 | 0.066* | |
| C29 | 0.3272 (7) | 0.8968 (8) | 0.1403 (5) | 0.068 (2) | |
| H29A | 0.368891 | 0.856492 | 0.200143 | 0.102* | |
| H29B | 0.259425 | 0.942465 | 0.137844 | 0.102* | |
| H29C | 0.371164 | 0.972534 | 0.126705 | 0.102* | |
| C19 | 0.2927 (7) | 0.3391 (10) | −0.1474 (5) | 0.069 (2) | |
| H19 | 0.270015 | 0.312455 | −0.208304 | 0.082* | |
| C20 | 0.3427 (6) | 0.4734 (12) | −0.1196 (4) | 0.070 (2) | |
| H20 | 0.353114 | 0.539853 | −0.160608 | 0.084* |