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. 2022 Jun 30;78(Pt 7):750–754. doi: 10.1107/S2056989022006624
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*