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CHARGE=-2 UHF PM7 Ir(III)NOCl4(2-) (FURCEA) <Ir-Cl> <><Cl-Ir-Cl> <Ir-O><><> <Ir-N> GR=CCDC Ir 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0 Cl 2.35469100 +1 0.0000000 +0 0.0000000 +0 1 0 0 Cl 2.37524394 +1 88.2431750 +1 0.0000000 +0 1 2 0 O 2.02999700 +1 89.6201719 +1 171.7532656 +1 1 2 3 N 2.03833300 +1 85.4063910 +1 -81.1914568 +1 1 2 4 C 1.27388158 +1 118.6616299 +1 -93.7250107 +1 4 1 2 O 1.22548282 +1 126.4372324 +1 178.5147568 +1 6 4 1 C 1.52944838 +1 111.9782323 +1 107.4133681 +1 5 1 2 C 1.52377692 +1 111.8481501 +1 -143.1400840 +1 8 5 1 H 1.04156739 +1 112.1714210 +1 -120.7864775 +1 5 1 8 H 1.03824776 +1 113.4201822 +1 -117.9541263 +1 5 1 10 H 1.11460165 +1 109.1800100 +1 -123.4163312 +1 8 5 9 H 1.08969615 +1 112.7358527 +1 -66.2375237 +1 9 8 5 H 1.10024287 +1 109.3372205 +1 -120.7136303 +1 9 8 13 H 1.09816322 +1 111.2509198 +1 -116.5079203 +1 9 8 14 Cl 2.34710290 +1 94.4975336 +1 179.0565063 +1 1 2 5 Cl 2.38063622 +1 95.6375515 +1 178.4630866 +1 1 16 2