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. 2017 May 23;73(Pt 6):871–875. doi: 10.1107/S2056989017007095
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)