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* |