x | y | z | Uiso*/Ueq | Occ. (<1) | |
Ni1 | 1.000000 | 0.500000 | 0.500000 | 0.0224 (3) | |
Si1 | 0.51530 (16) | 0.4465 (2) | 0.1590 (4) | 0.0810 (8) | |
O1 | 0.8723 (3) | 0.4020 (3) | 0.4131 (4) | 0.0278 (10) | |
O2 | 0.9375 (4) | 0.2757 (3) | 0.2920 (5) | 0.0546 (13) | |
O3 | 0.4991 (12) | 0.4662 (10) | −0.0400 (11) | 0.090 (4) | 0.5 |
N1 | 1.1059 (4) | 0.4111 (4) | 0.4113 (5) | 0.0313 (13) | |
H1 | 1.068906 | 0.348403 | 0.368383 | 0.038* | |
N2 | 1.0173 (4) | 0.4173 (4) | 0.6987 (5) | 0.0302 (12) | |
H2 | 0.974805 | 0.354292 | 0.677540 | 0.036* | |
C1 | 1.1301 (5) | 0.4718 (5) | 0.2850 (7) | 0.047 (2) | |
H1A | 1.161336 | 0.427243 | 0.219319 | 0.057* | |
H1B | 1.179620 | 0.526309 | 0.323016 | 0.057* | |
C2 | 0.9705 (5) | 0.4810 (5) | 0.8028 (7) | 0.050 (2) | |
H2A | 1.018601 | 0.535473 | 0.845711 | 0.060* | |
H2B | 0.955552 | 0.438364 | 0.884604 | 0.060* | |
C3 | 1.1239 (5) | 0.3849 (5) | 0.7630 (7) | 0.051 (2) | |
H3A | 1.123929 | 0.344748 | 0.853931 | 0.061* | |
H3B | 1.167199 | 0.445811 | 0.790758 | 0.061* | |
C4 | 1.1691 (6) | 0.3211 (6) | 0.6537 (9) | 0.056 (2) | |
H4A | 1.118692 | 0.267578 | 0.614158 | 0.067* | |
H4B | 1.230881 | 0.286356 | 0.709093 | 0.067* | |
C5 | 1.1991 (5) | 0.3767 (5) | 0.5216 (8) | 0.050 (2) | |
H5A | 1.241788 | 0.436626 | 0.557967 | 0.061* | |
H5B | 1.240623 | 0.330662 | 0.471842 | 0.061* | |
C6 | 0.8685 (5) | 0.3154 (5) | 0.3510 (7) | 0.0354 (16) | |
C7 | 0.7696 (5) | 0.2514 (5) | 0.3470 (8) | 0.0449 (18) | |
H7A | 0.778986 | 0.208718 | 0.437187 | 0.054* | |
H7B | 0.760544 | 0.205156 | 0.260604 | 0.054* | |
C8 | 0.6702 (5) | 0.3156 (5) | 0.3376 (7) | 0.0403 (18) | |
H8A | 0.613522 | 0.269978 | 0.350886 | 0.048* | |
H8B | 0.680861 | 0.365496 | 0.419680 | 0.048* | |
C9 | 0.6386 (4) | 0.3731 (5) | 0.1896 (8) | 0.0517 (19) | |
H9A | 0.634154 | 0.323019 | 0.108349 | 0.062* | |
H9B | 0.694402 | 0.421166 | 0.180578 | 0.062* | |
C10X | 0.4972 (14) | 0.5342 (14) | 0.313 (2) | 0.139 (5) | 0.5 |
H10A | 0.504595 | 0.495602 | 0.405513 | 0.209* | 0.5 |
H10B | 0.428590 | 0.564443 | 0.289455 | 0.209* | 0.5 |
H10C | 0.548903 | 0.588187 | 0.324362 | 0.209* | 0.5 |
C11 | 0.3986 (16) | 0.369 (2) | 0.171 (7) | 0.139 (5) | 0.5 |
H11A | 0.340588 | 0.414111 | 0.173486 | 0.209* | 0.5 |
H11B | 0.412287 | 0.327371 | 0.261206 | 0.209* | 0.5 |
H11C | 0.382182 | 0.324019 | 0.084404 | 0.209* | 0.5 |
C10 | 0.5355 (15) | 0.5612 (13) | 0.283 (2) | 0.139 (5) | 0.5 |
H10D | 0.581626 | 0.609001 | 0.247371 | 0.209* | 0.5 |
H10E | 0.565898 | 0.539997 | 0.384236 | 0.209* | 0.5 |
H10F | 0.469460 | 0.594367 | 0.282739 | 0.209* | 0.5 |
C11X | 0.4087 (17) | 0.3521 (18) | 0.156 (7) | 0.139 (5) | 0.5 |
H11D | 0.342613 | 0.385730 | 0.121176 | 0.209* | 0.5 |
H11E | 0.411408 | 0.325433 | 0.255871 | 0.209* | 0.5 |
H11F | 0.416537 | 0.296006 | 0.088976 | 0.209* | 0.5 |