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. 2020 Oct 9;76(Pt 11):1741–1747. doi: 10.1107/S2056989020013341
x y z Uiso*/Ueq
Ni 0.10799 (2) 0.41253 (2) 0.93990 (2) 0.01428 (5)
N1 0.21118 (7) 0.43570 (7) 0.90627 (7) 0.01684 (19)
N2 0.05856 (7) 0.39854 (7) 0.80601 (7) 0.01515 (19)
N3 −0.00188 (7) 0.36827 (7) 0.94266 (7) 0.01631 (19)
N4 0.14688 (8) 0.46458 (8) 1.06929 (8) 0.0179 (2)
H4A 0.1037 (17) 0.4707 (17) 1.0960 (18) 0.060 (7)*
H4B 0.1871 (18) 0.4399 (19) 1.1142 (19) 0.063 (7)*
H4C 0.1692 (16) 0.5156 (18) 1.0630 (17) 0.056 (7)*
C1 0.29896 (8) 0.45061 (9) 0.94997 (9) 0.0190 (2)
C2 0.33888 (8) 0.47073 (10) 0.87809 (10) 0.0227 (3)
H2 0.399240 0.484362 0.889319 0.027*
C3 0.27366 (8) 0.46719 (9) 0.78618 (9) 0.0188 (2)
C4 0.19592 (8) 0.44495 (9) 0.80609 (9) 0.0171 (2)
C5 0.10722 (8) 0.42434 (8) 0.74805 (9) 0.0162 (2)
C6 0.06831 (9) 0.42720 (9) 0.64636 (9) 0.0185 (2)
H6 0.101605 0.443252 0.604162 0.022*
C7 −0.02032 (9) 0.40596 (9) 0.60869 (9) 0.0200 (2)
H7 −0.047903 0.408038 0.539816 0.024*
C8 −0.06959 (8) 0.38168 (9) 0.66984 (9) 0.0190 (2)
H8 −0.130417 0.368353 0.643358 0.023*
C9 −0.02792 (8) 0.37728 (8) 0.77075 (9) 0.0159 (2)
C10 −0.06230 (8) 0.35450 (8) 0.85048 (9) 0.0162 (2)
C11 −0.14162 (8) 0.32195 (8) 0.86028 (9) 0.0170 (2)
C12 −0.12798 (8) 0.31616 (9) 0.96247 (9) 0.0186 (2)
H12 −0.169888 0.296952 0.993071 0.022*
C13 −0.04184 (8) 0.34373 (8) 1.01047 (9) 0.0172 (2)
C14 0.34369 (8) 0.43631 (9) 1.05496 (9) 0.0196 (2)
C15 0.32402 (9) 0.36205 (10) 1.10428 (10) 0.0225 (3)
H15 0.278667 0.322055 1.070416 0.027*
C16 0.37015 (10) 0.34625 (10) 1.20222 (10) 0.0264 (3)
H16 0.354631 0.296548 1.234851 0.032*
C17 0.43869 (9) 0.40205 (11) 1.25325 (10) 0.0273 (3)
C18 0.45818 (9) 0.47588 (11) 1.20459 (11) 0.0274 (3)
H18 0.504218 0.515165 1.238430 0.033*
C19 0.41132 (9) 0.49320 (10) 1.10702 (10) 0.0233 (3)
H19 0.425507 0.544340 1.075466 0.028*
C20 0.49213 (12) 0.38050 (14) 1.35736 (12) 0.0393 (4)
H20A 0.458982 0.339379 1.386063 0.059*
H20B 0.504500 0.435775 1.395978 0.059*
H20C 0.547612 0.352361 1.357653 0.059*
C21 0.28514 (8) 0.48099 (9) 0.68838 (9) 0.0186 (2)
C22 0.32480 (11) 0.41602 (10) 0.64649 (11) 0.0266 (3)
H22 0.346065 0.362588 0.681707 0.032*
C23 0.33372 (12) 0.42831 (11) 0.55354 (11) 0.0308 (3)
H23 0.360985 0.383006 0.526433 0.037*
C24 0.30348 (10) 0.50564 (10) 0.49969 (10) 0.0245 (3)
C25 0.26657 (10) 0.57145 (10) 0.54301 (10) 0.0235 (3)
H25 0.247296 0.625774 0.508725 0.028*
C26 0.25718 (9) 0.55955 (10) 0.63571 (10) 0.0231 (3)
H26 0.231342 0.605643 0.663410 0.028*
C27 0.31087 (14) 0.51780 (13) 0.39833 (12) 0.0414 (4)
H27A 0.362859 0.485913 0.393138 0.062*
H27B 0.316402 0.581651 0.385761 0.062*
H27C 0.258167 0.493772 0.350014 0.062*
C28 0.00284 (8) 0.34193 (8) 1.11671 (9) 0.0179 (2)
C29 −0.03979 (9) 0.37551 (9) 1.18122 (10) 0.0215 (2)
H29 −0.096129 0.402330 1.155903 0.026*
C30 −0.00052 (11) 0.37002 (9) 1.28201 (10) 0.0257 (3)
H30 −0.031062 0.391957 1.324719 0.031*
C31 0.08258 (10) 0.33305 (9) 1.32141 (10) 0.0254 (3)
C32 0.12548 (10) 0.29963 (9) 1.25727 (10) 0.0238 (3)
H32 0.182468 0.274300 1.282871 0.029*
C33 0.08576 (9) 0.30297 (9) 1.15627 (9) 0.0202 (2)
H33 0.115269 0.278520 1.113748 0.024*
C34 0.12424 (13) 0.32882 (12) 1.43072 (11) 0.0371 (4)
H34A 0.148744 0.387517 1.454991 0.056*
H34B 0.171345 0.284084 1.446531 0.056*
H34C 0.079770 0.312095 1.461879 0.056*
C35 −0.22326 (8) 0.29502 (8) 0.78474 (9) 0.0181 (2)
C36 −0.22213 (8) 0.24553 (9) 0.70235 (10) 0.0205 (2)
H36 −0.167373 0.230297 0.693374 0.025*
C37 −0.29980 (9) 0.21818 (10) 0.63324 (10) 0.0235 (3)
H37 −0.297210 0.184450 0.577976 0.028*
C38 −0.38148 (9) 0.23948 (10) 0.64380 (11) 0.0250 (3)
C39 −0.38268 (9) 0.28783 (10) 0.72610 (11) 0.0263 (3)
H39 −0.437551 0.302475 0.735130 0.032*
C40 −0.30516 (9) 0.31540 (10) 0.79584 (10) 0.0232 (3)
H40 −0.307994 0.348378 0.851496 0.028*
C41 −0.46521 (10) 0.20943 (12) 0.56827 (12) 0.0343 (3)
H41A −0.480968 0.149536 0.585162 0.051*
H41B −0.456395 0.207820 0.503525 0.051*
H41C −0.512642 0.251416 0.567071 0.051*