* Input_File: "/opt/eprints3/archives/ecrystals/documents/disk0/00/00/08/09/01/99SRC425.mol" Structure: 1 InChI=1/C18H14N3O2.C5H5.Fe.H2O/c22-17(13-7-2-1-3-8-13)20-15-11-6-12-16(19-15)21-18(23)14-9-4-5-10-14;1-2-4-5-3-1;;/h1-12H,(H2,19,20,21,22,23);1-5H;;1H2 AuxInfo=1/1/N:17,15,19,36,38,27,13,21,34,40,25,29,12,33,24,31,23,32,9,7,10,2,3;42,44,50,46,48;1;4/E:(2,3)(4,5)(7,8)(9,10);(1,2,3,4,5);;/CRV:14.3;2.3;;/rA:51nFeOOOHHNHNNHCCHCHCHCHCHCCCHCHCHCCCC.2HCHCHC.2HCHCHCHCHCH/rB:;;;s4;s4;;s7;;;s10;;s12;s13;d13;s15;s15;s17;d17;s19;d12s19;s21;d2s7s12;s7s9;d24;s25;s25;s27;d27;s29;d9s10s29;d3s10;s1s32;s33;s34;s34;s36;d36;s38;s33s38;s40;;s42;s1s42;s44;s44;s46;d46;s48;d42s48;s50;/rC:2.8362,.2502,.1446;6.4027,5.358,7.9539;1.8593,.514,3.8039;6.8175,1.0702,2.7162;7.0842,.4802,3.2296;7.0075,1.7497,3.1443;6.6027,4.1713,6.0301;7.1711,3.9512,5.3953;5.1646,2.8033,4.9071;3.9713,1.3468,3.6124;4.7282,1.26,3.1721;8.5813,5.1156,7.06;9.0428,6.2386,7.736;8.4272,6.8253,8.1595;10.4052,6.5019,7.7918;10.7241,7.2619,8.2643;11.2881,5.6639,7.1645;12.218,5.8564,7.1915;10.8425,4.5416,6.4925;11.4636,3.9576,6.0733;9.4968,4.2757,6.4342;9.188,3.5111,5.9624;7.1103,4.8845,7.0568;5.2683,3.7331,5.8476;4.1889,4.241,6.5648;4.2957,4.9184,7.2222;2.9582,3.7038,6.2652;2.192,4.0208,6.7287;2.8037,2.7198,5.313;1.9532,2.342,5.1221;3.9495,2.3058,4.6454;2.9411,.5374,3.2221;3.1957,-.3243,2.0565;4.3654,-.4961,1.2558;5.2077,-.0785,1.392;4.0362,-1.4047,.2209;4.6318,-1.7109,-.4529;2.6945,-1.7796,.3482;2.2239,-2.3681,-.2303;2.1573,-1.131,1.4882;1.2697,-1.216,1.816;2.4815,2.2586,.1261;2.5411,2.8429,.8727;3.5217,1.9372,-.7475;4.4102,2.2694,-.695;3.0396,1.042,-1.7171;3.5423,.6648,-2.4295;1.6832,.8041,-1.4463;1.1068,.2365,-1.9443;1.3203,1.5614,-.2946;.4632,1.5932,.1137;