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. 2012 Apr 18;68(Pt 5):m623. doi: 10.1107/S1600536812015437
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)