| x | y | z | Uiso*/Ueq | Occ. (<1) | |
| Ni1 | 0.97894 (4) | 0.78241 (4) | 0.74747 (2) | 0.03697 (15) | |
| Cl1 | 0.30308 (10) | 0.17463 (10) | 0.94851 (6) | 0.0626 (3) | |
| Cl2 | 0.28593 (15) | 0.70315 (14) | 0.37352 (7) | 0.0975 (4) | |
| N1 | 0.9435 (3) | 0.6158 (2) | 0.77056 (14) | 0.0395 (6) | |
| N2 | 1.0808 (3) | 0.6936 (2) | 0.84370 (14) | 0.0371 (6) | |
| N3 | 1.0524 (3) | 0.9124 (2) | 0.76977 (14) | 0.0402 (6) | |
| N4 | 1.1361 (3) | 0.7137 (2) | 0.67860 (15) | 0.0404 (6) | |
| N5 | 0.8802 (3) | 0.8743 (2) | 0.65098 (14) | 0.0363 (6) | |
| N6 | 0.7778 (3) | 0.8893 (3) | 0.77339 (14) | 0.0399 (6) | |
| O1W | 0.0399 (3) | 0.1312 (3) | 1.0094 (2) | 0.1017 (12) | |
| H1WA | 0.1069 | 0.1479 | 0.9865 | 0.153* | |
| H1WB | −0.0184 | 0.1283 | 0.9785 | 0.153* | |
| O1 | 1.3786 (3) | 0.5497 (3) | 1.07455 (16) | 0.0771 (8) | |
| O2W | 0.3405 (4) | 0.3554 (3) | 0.8020 (2) | 0.1191 (14) | |
| H2WB | 0.4256 | 0.3390 | 0.7997 | 0.179* | |
| H2WA | 0.3280 | 0.3179 | 0.8431 | 0.179* | |
| O2 | 0.7323 (4) | 1.0325 (5) | 0.38766 (18) | 0.0652 (12) | 0.786 (13) |
| O2A | 0.5318 (13) | 1.1546 (17) | 0.4459 (8) | 0.0652 (12) | 0.214 (13) |
| O3W | 0.0344 (6) | 0.4187 (5) | 0.4364 (3) | 0.161 (2) | |
| H3WC | 0.1242 | 0.3849 | 0.4377 | 0.241* | |
| H3WA | −0.0004 | 0.4792 | 0.3967 | 0.241* | |
| O4W | 0.2936 (5) | 0.4343 (4) | 0.4358 (2) | 0.1321 (15) | |
| H4WB | 0.2366 | 0.5098 | 0.4401 | 0.198* | |
| H4WA | 0.3534 | 0.4658 | 0.4168 | 0.198* | |
| O5W | 0.3714 (4) | 0.7092 (4) | 0.21731 (19) | 0.1075 (12) | |
| H5WA | 0.3229 | 0.7484 | 0.2484 | 0.161* | |
| H5WB | 0.3079 | 0.7751 | 0.1866 | 0.161* | |
| O6W | 0.8002 (4) | 0.6442 (4) | 0.3295 (2) | 0.1187 (14) | |
| H6WC | 0.7594 | 0.6559 | 0.2898 | 0.178* | |
| H6WA | 0.7339 | 0.6982 | 0.3442 | 0.178* | |
| O7W | 0.5809 (3) | 0.6957 (3) | 0.42459 (18) | 0.0892 (10) | |
| H7WA | 0.5069 | 0.6842 | 0.4137 | 0.134* | |
| H7WB | 0.6169 | 0.6500 | 0.4680 | 0.134* | |
| O8W | 0.9848 (5) | 0.7051 (5) | 0.4183 (3) | 0.165 (2) | |
| H8WC | 0.9741 | 0.6910 | 0.4634 | 0.247* | |
| H8WD | 1.0541 | 0.7266 | 0.4086 | 0.247* | |
| O9W | 0.1697 (4) | 0.8720 (3) | 0.08918 (18) | 0.0972 (11) | |
| H9WA | 0.2328 | 0.8596 | 0.0583 | 0.146* | |
| H9WB | 0.1381 | 0.9527 | 0.0824 | 0.146* | |
| O10W | 0.6127 (3) | 0.1247 (3) | −0.00361 (17) | 0.0790 (9) | |
| H10A | 0.5244 | 0.1474 | −0.0182 | 0.119* | |
| H10B | 0.6177 | 0.0479 | 0.0111 | 0.119* | |
| C1 | 1.4491 (5) | 0.4603 (6) | 1.1365 (3) | 0.0893 (16) | |
| H1A | 1.4970 | 0.4732 | 1.1724 | 0.107* | |
| C2 | 1.4381 (5) | 0.3551 (6) | 1.1366 (2) | 0.0892 (16) | |
| H2A | 1.4785 | 0.2800 | 1.1719 | 0.107* | |
| C3 | 1.3555 (4) | 0.3735 (4) | 1.0750 (2) | 0.0629 (10) | |
| H3A | 1.3284 | 0.3149 | 1.0618 | 0.075* | |
| C4 | 1.3234 (4) | 0.4928 (4) | 1.03888 (19) | 0.0502 (8) | |
| C5 | 1.2401 (3) | 0.5626 (3) | 0.97208 (18) | 0.0439 (8) | |
| C6 | 1.2338 (3) | 0.6820 (3) | 0.93761 (18) | 0.0450 (8) | |
| H6 | 1.2842 | 0.7184 | 0.9575 | 0.054* | |
| C7 | 1.1634 (3) | 0.5118 (3) | 0.93943 (18) | 0.0435 (8) | |
| H7 | 1.1657 | 0.4322 | 0.9610 | 0.052* | |
| C8 | 1.0858 (3) | 0.5796 (3) | 0.87613 (17) | 0.0400 (7) | |
| C9 | 1.1521 (3) | 0.7449 (3) | 0.87409 (17) | 0.0386 (7) | |
| C10 | 1.1305 (3) | 0.8734 (3) | 0.83215 (18) | 0.0405 (8) | |
| C11 | 1.1802 (4) | 0.9497 (4) | 0.8570 (2) | 0.0519 (9) | |
| H11 | 1.2359 | 0.9201 | 0.9003 | 0.062* | |
| C12 | 1.1457 (4) | 1.0711 (4) | 0.8163 (2) | 0.0591 (10) | |
| H12 | 1.1772 | 1.1250 | 0.8319 | 0.071* | |
| C13 | 1.0652 (4) | 1.1115 (4) | 0.7531 (2) | 0.0574 (10) | |
| H13 | 1.0410 | 1.1932 | 0.7251 | 0.069* | |
| C14 | 1.0200 (4) | 1.0298 (3) | 0.7311 (2) | 0.0506 (9) | |
| H14 | 0.9649 | 1.0577 | 0.6877 | 0.061* | |
| C15 | 0.9995 (3) | 0.5383 (3) | 0.83507 (18) | 0.0384 (7) | |
| C16 | 0.9774 (4) | 0.4297 (3) | 0.8607 (2) | 0.0485 (9) | |
| H16 | 1.0166 | 0.3774 | 0.9060 | 0.058* | |
| C17 | 0.8971 (4) | 0.3996 (4) | 0.8187 (2) | 0.0568 (10) | |
| H17 | 0.8794 | 0.3274 | 0.8356 | 0.068* | |
| C18 | 0.8430 (4) | 0.4757 (4) | 0.7518 (2) | 0.0557 (10) | |
| H18 | 0.7900 | 0.4550 | 0.7223 | 0.067* | |
| C19 | 0.8678 (4) | 0.5830 (3) | 0.7287 (2) | 0.0491 (9) | |
| H19 | 0.8315 | 0.6347 | 0.6828 | 0.059* | |
| C20 | 1.2646 (4) | 0.6268 (3) | 0.6978 (2) | 0.0507 (9) | |
| H20 | 1.2924 | 0.5921 | 0.7468 | 0.061* | |
| C21 | 1.3586 (4) | 0.5861 (4) | 0.6483 (2) | 0.0624 (11) | |
| H21 | 1.4483 | 0.5246 | 0.6635 | 0.075* | |
| C22 | 1.3193 (4) | 0.6362 (4) | 0.5779 (2) | 0.0605 (10) | |
| H22 | 1.3821 | 0.6104 | 0.5435 | 0.073* | |
| C23 | 1.1853 (4) | 0.7262 (4) | 0.5561 (2) | 0.0515 (9) | |
| H23 | 1.1565 | 0.7615 | 0.5073 | 0.062* | |
| C24 | 1.0956 (3) | 0.7623 (3) | 0.60840 (18) | 0.0389 (7) | |
| C25 | 0.9482 (3) | 0.8536 (3) | 0.59157 (17) | 0.0383 (7) | |
| C26 | 0.8800 (4) | 0.9120 (3) | 0.52461 (18) | 0.0438 (8) | |
| H26 | 0.9271 | 0.8958 | 0.4836 | 0.053* | |
| C27 | 0.7407 (4) | 0.9953 (3) | 0.51755 (18) | 0.0421 (8) | |
| C28 | 0.6734 (4) | 1.0179 (3) | 0.57974 (18) | 0.0423 (8) | |
| H28 | 0.5803 | 1.0746 | 0.5767 | 0.051* | |
| C29 | 0.7472 (3) | 0.9549 (3) | 0.64582 (17) | 0.0367 (7) | |
| C30 | 0.6892 (3) | 0.9652 (3) | 0.71648 (17) | 0.0378 (7) | |
| C31 | 0.5555 (4) | 1.0467 (3) | 0.7236 (2) | 0.0488 (8) | |
| H31 | 0.4960 | 1.0997 | 0.6831 | 0.059* | |
| C32 | 0.5115 (4) | 1.0483 (4) | 0.7922 (2) | 0.0551 (10) | |
| H32 | 0.4211 | 1.1021 | 0.7987 | 0.066* | |
| C33 | 0.6021 (4) | 0.9698 (4) | 0.8509 (2) | 0.0549 (10) | |
| H33 | 0.5743 | 0.9694 | 0.8977 | 0.066* | |
| C34 | 0.7340 (4) | 0.8921 (3) | 0.83933 (19) | 0.0499 (9) | |
| H34 | 0.7956 | 0.8391 | 0.8791 | 0.060* | |
| C35 | 0.6651 (4) | 1.0581 (3) | 0.44799 (17) | 0.0473 (8) | |
| C36 | 0.5368 (6) | 1.1455 (5) | 0.4263 (4) | 0.0530 (14) | 0.786 (13) |
| H36 | 0.4693 | 1.1807 | 0.4566 | 0.064* | 0.786 (13) |
| C36A | 0.695 (2) | 1.046 (2) | 0.3801 (7) | 0.0530 (14) | 0.214 (13) |
| H36A | 0.7779 | 0.9894 | 0.3672 | 0.064* | 0.214 (13) |
| C37 | 0.5193 (7) | 1.1758 (6) | 0.3518 (4) | 0.0582 (16) | 0.786 (13) |
| H37 | 0.4390 | 1.2338 | 0.3231 | 0.070* | 0.786 (13) |
| C37A | 0.585 (3) | 1.130 (2) | 0.3344 (7) | 0.0582 (16) | 0.214 (13) |
| H37A | 0.5793 | 1.1393 | 0.2846 | 0.070* | 0.214 (13) |
| C38 | 0.6383 (8) | 1.1068 (6) | 0.3293 (2) | 0.0593 (15) | 0.786 (13) |
| H38 | 0.6561 | 1.1081 | 0.2811 | 0.071* | 0.786 (13) |
| C38A | 0.4838 (19) | 1.198 (2) | 0.3714 (10) | 0.0593 (15) | 0.214 (13) |
| H38A | 0.3980 | 1.2620 | 0.3516 | 0.071* | 0.214 (13) |