x | y | z | Uiso*/Ueq | ||
Ni1 | 1.000000 | 0.500000 | 1.000000 | 0.0228 (2) | |
P2 | 0.77348 (14) | 1.51832 (8) | 0.73137 (8) | 0.0273 (3) | |
P1 | 0.86291 (13) | 0.70402 (8) | 0.82874 (8) | 0.0243 (3) | |
P3 | 0.75955 (15) | 0.78200 (9) | 1.49060 (8) | 0.0332 (3) | |
O5 | 0.6838 (4) | 1.5710 (2) | 0.7750 (2) | 0.0380 (9) | |
C29 | 0.7561 (5) | 1.4015 (3) | 0.7965 (3) | 0.0241 (10) | |
O4 | 0.7456 (4) | 1.5452 (2) | 0.6413 (2) | 0.0333 (8) | |
O3W | 1.0380 (3) | 0.6623 (2) | 0.6411 (2) | 0.0311 (8) | |
H3WA | 0.998703 | 0.703601 | 0.598132 | 0.047* | |
H3WB | 1.016063 | 0.687031 | 0.675752 | 0.047* | |
O4W | 0.6258 (4) | 0.8895 (3) | 0.6511 (3) | 0.0607 (12) | |
H4WA | 0.622702 | 0.869018 | 0.615193 | 0.091* | |
H4WB | 0.655562 | 0.843018 | 0.696393 | 0.091* | |
C22 | 0.7292 (4) | 0.9758 (3) | 0.9717 (3) | 0.0193 (10) | |
C38 | 0.7501 (5) | 0.8505 (3) | 1.3753 (3) | 0.0274 (11) | |
C26 | 0.7310 (5) | 1.2190 (3) | 0.9041 (3) | 0.0230 (10) | |
N1 | 0.9914 (4) | 0.4354 (3) | 0.9286 (2) | 0.0275 (9) | |
H1 | 0.956271 | 0.481640 | 0.873064 | 0.033* | |
O3 | 0.7242 (4) | 0.7049 (2) | 0.7985 (2) | 0.0387 (9) | |
H3C | 0.724711 | 0.656089 | 0.798510 | 0.058* | |
C34 | 0.7272 (4) | 0.9926 (3) | 1.1008 (3) | 0.0211 (10) | |
N2 | 1.1919 (4) | 0.5419 (3) | 0.9365 (3) | 0.0330 (10) | |
H2 | 1.173656 | 0.596679 | 0.881233 | 0.040* | |
C3 | 1.2935 (5) | 0.4794 (4) | 0.9119 (4) | 0.0421 (14) | |
H3A | 1.320107 | 0.425875 | 0.965248 | 0.051* | |
H3B | 1.378830 | 0.507709 | 0.878884 | 0.051* | |
O2 | 0.9773 (4) | 0.7334 (2) | 0.7517 (2) | 0.0349 (8) | |
O9 | 0.7490 (5) | 0.6880 (2) | 1.5017 (2) | 0.0490 (11) | |
H9C | 0.757613 | 0.649777 | 1.553173 | 0.074* | |
C35 | 0.7357 (5) | 0.9486 (3) | 1.1963 (3) | 0.0245 (10) | |
C41 | 0.7258 (5) | 0.9377 (3) | 1.0620 (3) | 0.0229 (10) | |
C23 | 0.7243 (5) | 1.0683 (3) | 0.9212 (3) | 0.0229 (10) | |
C30 | 0.6330 (5) | 1.3737 (3) | 0.8509 (3) | 0.0335 (12) | |
H30 | 0.555907 | 1.416974 | 0.852158 | 0.040* | |
C25 | 0.7243 (5) | 1.1221 (3) | 0.9602 (3) | 0.0216 (10) | |
C5 | 0.8806 (6) | 0.3769 (4) | 0.9791 (3) | 0.0381 (13) | |
H5A | 0.916444 | 0.324112 | 1.029994 | 0.046* | |
H5B | 0.851180 | 0.356262 | 0.942372 | 0.046* | |
C33 | 0.7319 (5) | 1.1422 (3) | 1.0923 (3) | 0.0280 (11) | |
H33A | 0.769682 | 1.105369 | 1.147602 | 0.042* | |
H33B | 0.637231 | 1.170079 | 1.102996 | 0.042* | |
H33C | 0.791865 | 1.188533 | 1.053584 | 0.042* | |
C39 | 0.6285 (5) | 0.9036 (3) | 1.3453 (3) | 0.0321 (12) | |
H39 | 0.549541 | 0.906986 | 1.385777 | 0.039* | |
C42 | 0.7241 (6) | 0.8387 (3) | 1.1158 (3) | 0.0333 (12) | |
H42A | 0.818887 | 0.807974 | 1.111379 | 0.050* | |
H42B | 0.661713 | 0.818665 | 1.094399 | 0.050* | |
H42C | 0.690678 | 0.825159 | 1.176739 | 0.050* | |
O7 | 0.9019 (4) | 0.7838 (2) | 1.5071 (2) | 0.0399 (9) | |
C36 | 0.8576 (5) | 0.8993 (3) | 1.2269 (3) | 0.0283 (11) | |
H36 | 0.938419 | 0.898840 | 1.186477 | 0.034* | |
C19 | 0.7533 (4) | 0.9154 (3) | 0.9299 (3) | 0.0194 (10) | |
C21 | 0.6772 (5) | 0.8176 (3) | 0.8889 (3) | 0.0282 (11) | |
H21 | 0.603252 | 0.793241 | 0.884480 | 0.034* | |
O8 | 0.6378 (4) | 0.8126 (3) | 1.5414 (2) | 0.0476 (10) | |
C20 | 0.6477 (5) | 0.8787 (3) | 0.9222 (3) | 0.0287 (11) | |
H20 | 0.553187 | 0.895677 | 0.940187 | 0.034* | |
C2 | 1.2358 (6) | 0.4512 (4) | 0.8569 (3) | 0.0407 (14) | |
H2A | 1.196217 | 0.505379 | 0.808660 | 0.049* | |
H2B | 1.314402 | 0.421415 | 0.830904 | 0.049* | |
C37 | 0.8665 (5) | 0.8500 (3) | 1.3151 (3) | 0.0306 (12) | |
H37 | 0.952338 | 0.815768 | 1.334400 | 0.037* | |
C32 | 0.7271 (4) | 1.0848 (3) | 1.0504 (3) | 0.0211 (10) | |
C24 | 0.7140 (6) | 1.1079 (3) | 0.8254 (3) | 0.0314 (12) | |
H24A | 0.660985 | 1.072081 | 0.815897 | 0.047* | |
H24B | 0.808141 | 1.108441 | 0.793050 | 0.047* | |
H24C | 0.666278 | 1.168989 | 0.805139 | 0.047* | |
Ni2 | 1.000000 | 1.000000 | 0.500000 | 0.0233 (2) | |
O1W | 0.9604 (4) | 0.8687 (2) | 0.5872 (2) | 0.0452 (10) | |
H1WA | 0.881040 | 0.872384 | 0.618973 | 0.068* | |
H1WB | 0.944450 | 0.844264 | 0.557414 | 0.068* | |
N3 | 0.9605 (4) | 0.9803 (3) | 0.4004 (2) | 0.0297 (10) | |
H3 | 0.924717 | 0.921388 | 0.427638 | 0.036* | |
C10 | 1.0986 (5) | 0.9720 (4) | 0.3496 (3) | 0.0380 (13) | |
H10A | 1.128892 | 1.031639 | 0.311897 | 0.046* | |
H10B | 1.091906 | 0.945314 | 0.312116 | 0.046* | |
N4 | 0.7940 (5) | 1.0447 (3) | 0.5321 (3) | 0.0377 (11) | |
H4 | 0.744740 | 0.990779 | 0.568716 | 0.045* | |
C9 | 0.7973 (6) | 1.0856 (4) | 0.5889 (3) | 0.0408 (14) | |
H9A | 0.703665 | 1.090138 | 0.621780 | 0.049* | |
H9B | 0.824723 | 1.146279 | 0.553175 | 0.049* | |
C7 | 0.7183 (6) | 1.0577 (4) | 0.4022 (3) | 0.0418 (14) | |
H7A | 0.689758 | 0.997677 | 0.440380 | 0.050* | |
H7B | 0.646435 | 1.092349 | 0.362786 | 0.050* | |
C6 | 0.8543 (5) | 1.0479 (3) | 0.3477 (3) | 0.0350 (12) | |
H6A | 0.837243 | 1.030970 | 0.304733 | 0.042* | |
H6B | 0.891090 | 1.106025 | 0.315290 | 0.042* | |
C8 | 0.7168 (6) | 1.1019 (4) | 0.4586 (4) | 0.0434 (14) | |
H8A | 0.758644 | 1.158069 | 0.423021 | 0.052* | |
H8B | 0.618830 | 1.116899 | 0.480465 | 0.052* | |
Ni3 | 0.500000 | 1.500000 | 0.500000 | 0.0280 (2) | |
O2W | 0.5104 (4) | 1.5055 (2) | 0.6168 (2) | 0.0374 (9) | |
H2WA | 0.451405 | 1.548647 | 0.620771 | 0.056* | |
H2WB | 0.589347 | 1.520291 | 0.613928 | 0.056* | |
N5 | 0.3476 (5) | 1.4161 (3) | 0.5683 (3) | 0.0436 (12) | |
H5 | 0.333782 | 1.392139 | 0.529340 | 0.052* | |
O7W | 1.3235 (4) | 0.6425 (3) | 0.6174 (3) | 0.0660 (14) | |
H7WA | 1.366682 | 0.665639 | 0.637536 | 0.099* | |
H7WB | 1.244232 | 0.671069 | 0.624896 | 0.099* | |
N6 | 0.6644 (5) | 1.3992 (3) | 0.5280 (3) | 0.0464 (12) | |
H6 | 0.671366 | 1.374659 | 0.486100 | 0.056* | |
C14 | 0.7918 (6) | 1.4389 (5) | 0.5068 (4) | 0.0558 (18) | |
H14A | 0.873557 | 1.397569 | 0.499126 | 0.067* | |
H14B | 0.802863 | 1.450247 | 0.554899 | 0.067* | |
O6W | 1.2369 (4) | 0.7283 (3) | 0.7946 (2) | 0.0541 (11) | |
H6WA | 1.317921 | 0.726218 | 0.763661 | 0.081* | |
H6WB | 1.177461 | 0.729258 | 0.764271 | 0.081* | |
O5W | 1.4763 (3) | 0.7022 (2) | 0.6828 (2) | 0.0395 (9) | |
H5WA | 1.538341 | 0.732237 | 0.641517 | 0.059* | |
H5WB | 1.524801 | 0.660758 | 0.722817 | 0.059* | |
O1 | 0.9002 (4) | 0.6178 (2) | 0.9039 (2) | 0.0326 (8) | |
O6 | 0.9335 (4) | 1.5164 (2) | 0.7321 (2) | 0.0402 (9) | |
H6C | 0.960853 | 1.564111 | 0.692096 | 0.060* | |
C17 | 0.9212 (5) | 0.8304 (3) | 0.8664 (3) | 0.0229 (10) | |
H17 | 1.015334 | 0.815323 | 0.846193 | 0.027* | |
C16 | 0.8155 (5) | 0.7918 (3) | 0.8618 (3) | 0.0216 (10) | |
C18 | 0.8904 (5) | 0.8913 (3) | 0.9005 (3) | 0.0238 (10) | |
H18 | 0.964113 | 0.916614 | 0.903815 | 0.029* | |
C40 | 0.6201 (5) | 0.9525 (3) | 1.2561 (3) | 0.0302 (12) | |
H40 | 0.535465 | 0.988328 | 1.236326 | 0.036* | |
C1 | 1.1247 (6) | 0.3895 (3) | 0.9048 (3) | 0.0375 (13) | |
H1A | 1.108999 | 0.364727 | 0.867554 | 0.045* | |
H1B | 1.157958 | 0.339182 | 0.958205 | 0.045* | |
C28 | 0.8659 (5) | 1.3371 (3) | 0.7957 (3) | 0.0323 (12) | |
H28 | 0.950712 | 1.353974 | 0.758385 | 0.039* | |
C31 | 0.6206 (5) | 1.2844 (3) | 0.9032 (3) | 0.0319 (12) | |
H31 | 0.534822 | 1.267424 | 0.939145 | 0.038* | |
C13 | 0.6486 (8) | 1.3227 (4) | 0.6163 (4) | 0.0614 (19) | |
H13A | 0.651043 | 1.342483 | 0.660143 | 0.074* | |
H13B | 0.728211 | 1.275571 | 0.620745 | 0.074* | |
C15 | 0.2154 (6) | 1.4748 (5) | 0.5758 (4) | 0.0502 (16) | |
H15A | 0.212231 | 1.487228 | 0.625394 | 0.060* | |
H15B | 0.133940 | 1.444182 | 0.586810 | 0.060* | |
C11 | 0.3777 (8) | 1.3401 (5) | 0.6484 (4) | 0.0606 (19) | |
H11A | 0.300674 | 1.302890 | 0.671624 | 0.073* | |
H11B | 0.383358 | 1.360212 | 0.691424 | 0.073* | |
C27 | 0.8528 (5) | 1.2485 (3) | 0.8489 (3) | 0.0315 (12) | |
H27 | 0.930342 | 1.205552 | 0.847868 | 0.038* | |
C12 | 0.5140 (8) | 1.2849 (4) | 0.6361 (4) | 0.065 (2) | |
H12A | 0.519087 | 1.227524 | 0.689642 | 0.078* | |
H12B | 0.509541 | 1.271311 | 0.588269 | 0.078* | |
C4 | 1.2423 (5) | 0.5705 (4) | 0.9910 (3) | 0.0360 (13) | |
H4A | 1.318132 | 0.607996 | 0.956861 | 0.043* | |
H4B | 1.279137 | 0.517994 | 1.041693 | 0.043* |