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. 2021 Oct 21;77(Pt 11):1140–1143. doi: 10.1107/S2056989021010902
x y z Uiso*/Ueq
Ni4 0.000000 0.500000 0.500000 0.0201 (3)
Ni3 0.000000 1.000000 0.000000 0.0195 (3)
Ni1 0.500000 0.500000 0.000000 0.0172 (3)
Ni2 0.500000 0.000000 0.500000 0.0177 (3)
C13 0.1682 (7) 0.3061 (6) 0.4882 (3) 0.0190 (11)
N5 0.2721 (5) 0.6907 (5) 0.0165 (3) 0.0232 (10)
C8 0.3761 (7) −0.2867 (6) 0.4659 (4) 0.0312 (14)
H8A 0.496131 −0.353457 0.472014 0.037*
H8B 0.316556 −0.338924 0.428528 0.037*
N8 −0.0359 (7) 0.4416 (6) 0.6889 (3) 0.0424 (14)
N3 0.3772 (6) −0.0524 (5) 0.6138 (3) 0.0259 (11)
H3 0.254063 0.015213 0.617490 0.031*
N6 −0.0089 (7) 1.0667 (7) 0.1866 (3) 0.0459 (14)
N2 0.4008 (6) 0.4404 (5) −0.1091 (3) 0.0247 (11)
H2 0.278118 0.507374 −0.111458 0.030*
C11 0.1664 (7) 0.8059 (7) 0.0125 (3) 0.0205 (12)
O2W 0.0288 (6) 0.9077 (5) 0.3461 (2) 0.0374 (10)
H2WA 0.036923 0.959680 0.300850 0.056*
H2WB 0.032480 0.814393 0.333553 0.056*
C14 −0.0241 (7) 0.4667 (6) 0.6168 (4) 0.0273 (13)
C10 0.5288 (8) 0.0021 (7) 0.3194 (4) 0.0322 (14)
H10A 0.601399 −0.007329 0.265908 0.039*
H10B 0.415596 0.079153 0.312246 0.039*
N1 0.3727 (5) 0.3666 (5) 0.0802 (3) 0.0224 (10)
H1 0.247298 0.427127 0.090795 0.027*
C3 0.3903 (7) 0.2784 (7) −0.1143 (4) 0.0336 (14)
H3A 0.510949 0.209177 −0.117835 0.040*
H3B 0.334252 0.265566 −0.165612 0.040*
N7 0.2769 (5) 0.1898 (5) 0.4838 (3) 0.0231 (10)
C4 0.5107 (7) 0.4876 (7) −0.1807 (3) 0.0289 (14)
H4A 0.448916 0.495059 −0.232483 0.035*
H4B 0.625088 0.409578 −0.189027 0.035*
C12 −0.0032 (7) 1.0368 (6) 0.1155 (4) 0.0273 (13)
O1W 0.0212 (6) 0.5830 (5) 0.8426 (3) 0.0383 (11)
H1WA −0.004667 0.541681 0.798936 0.057*
H1WB 0.027685 0.675211 0.830710 0.057*
C1 0.3698 (7) 0.2153 (6) 0.0457 (4) 0.0300 (14)
H1A 0.303586 0.163745 0.086184 0.036*
H1B 0.491913 0.149679 0.037738 0.036*
N4 0.3896 (5) −0.1378 (5) 0.4269 (3) 0.0225 (10)
H4 0.267023 −0.077143 0.417091 0.027*
C2 0.2837 (7) 0.2331 (7) −0.0382 (4) 0.0373 (15)
H2A 0.169263 0.311348 −0.031187 0.045*
H2B 0.258498 0.135002 −0.050764 0.045*
C6 0.3638 (7) −0.2135 (7) 0.6248 (4) 0.0336 (15)
H6A 0.295970 −0.222107 0.678108 0.040*
H6B 0.483387 −0.283061 0.627483 0.040*
C5 0.5424 (7) 0.6439 (7) −0.1614 (3) 0.0295 (14)
H5A 0.619798 0.672475 −0.206694 0.035*
H5B 0.428831 0.723764 −0.157782 0.035*
C9 0.4941 (7) −0.1553 (7) 0.3439 (3) 0.0323 (14)
H9A 0.427445 −0.187587 0.301267 0.039*
H9B 0.607290 −0.234112 0.347689 0.039*
C7 0.2724 (7) −0.2638 (7) 0.5524 (4) 0.0364 (16)
H7A 0.244558 −0.361196 0.568747 0.044*
H7B 0.159067 −0.186226 0.546429 0.044*