| x | y | z | Uiso*/Ueq | ||
| Ni1 | 0.5000 | 1.0000 | 0.0000 | 0.0460 (3) | |
| Ni2 | 0.5000 | 0.5000 | 0.5000 | 0.0442 (3) | |
| S1 | 0.8088 (2) | 1.22650 (17) | −0.03145 (11) | 0.0977 (6) | |
| S2 | 0.87351 (15) | 0.13307 (12) | 0.50231 (9) | 0.0697 (4) | |
| N1 | 0.4373 (4) | 0.9940 (3) | 0.1310 (2) | 0.0517 (9) | |
| N2 | 0.4097 (4) | 1.0315 (3) | 0.2539 (2) | 0.0535 (9) | |
| N3 | 0.6640 (4) | 0.8340 (3) | 0.0386 (2) | 0.0508 (9) | |
| N4 | 0.7766 (4) | 0.6440 (3) | 0.0980 (2) | 0.0522 (9) | |
| N5 | 0.6440 (4) | 1.0865 (3) | −0.0098 (2) | 0.0570 (10) | |
| N6 | 0.5835 (4) | 0.4575 (3) | 0.6195 (2) | 0.0492 (9) | |
| N7 | 0.6477 (4) | 0.4845 (3) | 0.7270 (2) | 0.0540 (9) | |
| N8 | 0.6775 (4) | 0.5613 (3) | 0.4368 (2) | 0.0507 (9) | |
| N9 | 0.8088 (4) | 0.6767 (3) | 0.3655 (2) | 0.0495 (9) | |
| N10 | 0.6266 (5) | 0.3303 (4) | 0.4961 (2) | 0.0553 (10) | |
| C1 | 0.4741 (5) | 1.0472 (4) | 0.1730 (3) | 0.0550 (11) | |
| H1A | 0.5374 | 1.0907 | 0.1491 | 0.066* | |
| C2 | 0.3436 (6) | 0.9417 (5) | 0.1898 (3) | 0.0744 (16) | |
| H2A | 0.2987 | 0.8971 | 0.1794 | 0.089* | |
| C3 | 0.3259 (6) | 0.9637 (5) | 0.2642 (3) | 0.0745 (17) | |
| H3A | 0.2676 | 0.9379 | 0.3136 | 0.089* | |
| C4 | 0.4229 (6) | 1.0767 (5) | 0.3165 (3) | 0.0627 (13) | |
| C5 | 0.3001 (8) | 1.1162 (6) | 0.3697 (4) | 0.095 (2) | |
| H5A | 0.2099 | 1.1147 | 0.3640 | 0.114* | |
| C6 | 0.3158 (11) | 1.1579 (8) | 0.4311 (5) | 0.126 (3) | |
| H6A | 0.2351 | 1.1840 | 0.4676 | 0.151* | |
| C7 | 0.4482 (11) | 1.1613 (7) | 0.4391 (4) | 0.118 (3) | |
| H7A | 0.4570 | 1.1889 | 0.4812 | 0.141* | |
| C8 | 0.5664 (9) | 1.1243 (7) | 0.3858 (4) | 0.103 (2) | |
| H8A | 0.6558 | 1.1281 | 0.3904 | 0.124* | |
| C9 | 0.5537 (7) | 1.0815 (5) | 0.3253 (3) | 0.0757 (16) | |
| H9A | 0.6355 | 1.0552 | 0.2894 | 0.091* | |
| C10 | 0.6488 (5) | 0.7313 (4) | 0.0890 (3) | 0.0524 (11) | |
| H10B | 0.5598 | 0.7215 | 0.1148 | 0.063* | |
| C11 | 0.8119 (5) | 0.8081 (4) | 0.0162 (3) | 0.0625 (13) | |
| H11A | 0.8567 | 0.8632 | −0.0186 | 0.075* | |
| C12 | 0.8822 (6) | 0.6921 (5) | 0.0516 (3) | 0.0724 (15) | |
| H12A | 0.9821 | 0.6525 | 0.0458 | 0.087* | |
| C13 | 0.8040 (5) | 0.5196 (4) | 0.1461 (3) | 0.0528 (11) | |
| C14 | 0.8320 (7) | 0.4408 (5) | 0.1039 (3) | 0.0716 (15) | |
| H14A | 0.8309 | 0.4666 | 0.0441 | 0.086* | |
| C15 | 0.8622 (8) | 0.3215 (5) | 0.1504 (4) | 0.0853 (18) | |
| H15A | 0.8826 | 0.2668 | 0.1218 | 0.102* | |
| C16 | 0.8620 (7) | 0.2846 (5) | 0.2382 (4) | 0.0805 (17) | |
| H16A | 0.8806 | 0.2048 | 0.2697 | 0.097* | |
| C17 | 0.8346 (9) | 0.3640 (6) | 0.2797 (4) | 0.099 (2) | |
| H17A | 0.8369 | 0.3379 | 0.3395 | 0.118* | |
| C18 | 0.8030 (7) | 0.4844 (5) | 0.2339 (3) | 0.0816 (17) | |
| H18A | 0.7819 | 0.5392 | 0.2624 | 0.098* | |
| C19 | 0.7123 (5) | 1.1451 (4) | −0.0195 (3) | 0.0485 (10) | |
| C20 | 0.5666 (5) | 0.5328 (4) | 0.6586 (3) | 0.0565 (11) | |
| H20A | 0.5054 | 0.6112 | 0.6413 | 0.068* | |
| C21 | 0.6809 (7) | 0.3545 (4) | 0.6643 (3) | 0.0770 (17) | |
| H21A | 0.7148 | 0.2842 | 0.6512 | 0.092* | |
| C22 | 0.7211 (8) | 0.3695 (5) | 0.7305 (4) | 0.0835 (18) | |
| H22A | 0.7861 | 0.3126 | 0.7706 | 0.100* | |
| C23 | 0.6531 (5) | 0.5427 (4) | 0.7834 (3) | 0.0541 (11) | |
| C24 | 0.5387 (8) | 0.5762 (7) | 0.8382 (5) | 0.108 (3) | |
| H24A | 0.4533 | 0.5614 | 0.8402 | 0.130* | |
| C25 | 0.5473 (11) | 0.6321 (8) | 0.8911 (6) | 0.130 (3) | |
| H25A | 0.4661 | 0.6567 | 0.9278 | 0.155* | |
| C26 | 0.6694 (10) | 0.6526 (5) | 0.8918 (4) | 0.095 (2) | |
| H26A | 0.6732 | 0.6894 | 0.9293 | 0.114* | |
| C27 | 0.7844 (9) | 0.6199 (7) | 0.8385 (6) | 0.115 (3) | |
| H27A | 0.8691 | 0.6343 | 0.8387 | 0.138* | |
| C28 | 0.7810 (6) | 0.5645 (6) | 0.7823 (5) | 0.100 (2) | |
| H28A | 0.8620 | 0.5424 | 0.7447 | 0.120* | |
| C29 | 0.6730 (5) | 0.6682 (4) | 0.3860 (3) | 0.0504 (10) | |
| H29A | 0.5880 | 0.7299 | 0.3667 | 0.061* | |
| C30 | 0.8223 (5) | 0.4988 (4) | 0.4487 (3) | 0.0607 (12) | |
| H30A | 0.8587 | 0.4195 | 0.4817 | 0.073* | |
| C31 | 0.9041 (5) | 0.5680 (4) | 0.4060 (3) | 0.0622 (13) | |
| H31A | 1.0049 | 0.5466 | 0.4042 | 0.075* | |
| C32 | 0.8492 (5) | 0.7790 (4) | 0.3110 (3) | 0.0526 (11) | |
| C33 | 0.8203 (6) | 0.8273 (5) | 0.2259 (3) | 0.0689 (14) | |
| H33A | 0.7709 | 0.7971 | 0.2036 | 0.083* | |
| C34 | 0.8659 (7) | 0.9215 (5) | 0.1737 (3) | 0.0780 (16) | |
| H34A | 0.8490 | 0.9541 | 0.1155 | 0.094* | |
| C35 | 0.9360 (6) | 0.9674 (5) | 0.2076 (4) | 0.0743 (15) | |
| H35A | 0.9652 | 1.0317 | 0.1723 | 0.089* | |
| C36 | 0.9633 (6) | 0.9190 (5) | 0.2931 (4) | 0.0701 (14) | |
| H36A | 1.0109 | 0.9503 | 0.3157 | 0.084* | |
| C37 | 0.9201 (5) | 0.8239 (4) | 0.3453 (3) | 0.0618 (13) | |
| H37A | 0.9387 | 0.7904 | 0.4033 | 0.074* | |
| C38 | 0.7300 (5) | 0.2473 (4) | 0.4992 (3) | 0.0470 (10) |