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CHARGE=1 UHF TRIPLET PM7 Ni(II)OFN4(+) (ENFBNI) <Ni-F> <Ni-N><F-Ni-N> <Ni-O><O-Ni-F> GR=CCDC Ni 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0 F 2.12209400 +1 0.0000000 +0 0.0000000 +0 1 0 0 N 2.08226300 +1 91.6934170 +1 0.0000000 +0 1 2 0 O 2.19184500 +1 83.3249140 +1 -89.7568381 +1 1 2 3 C -0.80417892 +1 -2.9652436 +1 0.4044586 +1 0 0 0 F 2.10977535 +1 1.8997914 +1 -1.1802847 +1 0 0 0 F 0.33982196 +1 2.4930404 +1 1.2121970 +1 0 0 0 F 0.60357115 +1 0.2205304 +1 -1.6326135 +1 0 0 0 N -1.87700704 +1 0.1365621 +1 0.5546561 +1 0 0 0 N -1.08779166 +1 -2.6447177 +1 2.8478714 +1 0 0 0 N 0.30723208 +1 -1.9642339 +1 0.1600077 +1 0 0 0 H -5.13155559 +1 -0.0844957 +1 -0.6523190 +1 0 0 0 H -4.50978544 +1 0.1279450 +1 1.0450738 +1 0 0 0 H -2.81092524 +1 0.9882853 +1 -1.1911688 +1 0 0 0 H -2.73020793 +1 -0.8004933 +1 -1.1946967 +1 0 0 0 H -1.32492452 +1 -4.5428219 +1 1.8183642 +1 0 0 0 H 0.34687021 +1 -3.9626371 +1 1.9910866 +1 0 0 0 H -0.76198430 +1 -3.7592118 +1 -0.3786322 +1 0 0 0 H -1.79318072 +1 -2.4786468 +1 0.2804093 +1 0 0 0 H -2.49879345 +1 2.3717212 +1 -2.3665977 +1 0 0 0 H -2.06454151 +1 2.9371591 +1 -2.6320666 +1 0 0 0 H -2.04032266 +1 -0.6245281 +1 1.2420829 +1 0 0 0 H -2.02234395 +1 1.0169698 +1 1.0965775 +1 0 0 0 H -2.09468147 +1 -2.5754503 +1 2.9263926 +1 0 0 0 H -0.73247367 +1 -2.9243151 +1 3.7579522 +1 0 0 0 H 0.82826652 +1 -2.2774289 +1 -0.6868243 +1 0 0 0 H 0.98824053 +1 -2.0539206 +1 0.9444624 +1 0 0 0 H -0.09863600 +1 -0.8170011 +1 2.5889826 +1 0 0 0 H 1.11177942 +1 0.1450994 +1 2.6194272 +1 0 0 0 B 1.28013134 +1 1.0071400 +1 -0.6280043 +1 0 0 0 C -4.29470565 +1 0.0253229 +1 0.0061830 +1 0 0 0 C -2.92887251 +1 0.0757830 +1 -0.5286707 +1 0 0 0 C -0.69702016 +1 -3.6208392 +1 1.8006615 +1 0 0 0