* Input_File: "/opt/eprints3/archives/ecrystals/documents/disk0/00/00/09/12/01/02src648.mol" Structure: 1 InChI=1/C13H10NO.C5H6.Fe/c15-13(12-7-3-4-10-14-12)9-8-11-5-1-2-6-11;1-2-4-5-3-1;/h1-10H;1-4H,5H2;/b9-8+;; AuxInfo=1/0/N:6,7,19,20,5,8,18,14,15,21,4,17,16,3,2;12,13,11,9,10;1/E:(1,2)(5,6);(1,2)(3,4);/CRV:5.3;3.3,4.3;/rA:36nFeONCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHH/rB:;;;s1s4;s5;d6;d4s7;s1;s9;s1s10;s11;s9d12;s4;d14;d2s15;s3s16;d17;s18;d19;d3s20;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s18;s19;s20;s21;/rC:3.3706,.8973,18.2985;.0272,.5563,13.7175;2.6044,-1.4852,12.3964;3.0997,1.7102,16.4344;4.4357,1.2081,16.5827;5.0439,1.9018,17.6648;4.1025,2.8212,18.2077;2.8976,2.7091,17.4588;1.9571,-.5612,18.5581;3.2557,-1.1382,18.5303;4.0085,-.5568,19.5889;3.1781,.3689,20.2754;1.9091,.3682,19.6394;2.0879,1.2774,15.4917;2.2733,.4238,14.4704;1.1485,.0756,13.5883;1.3927,-.9145,12.4756;.3618,-1.1711,11.5729;.6104,-2.0088,10.4957;1.8579,-2.5996,10.3907;2.8048,-2.3233,11.3698;4.8495,.5458,16.046;5.8878,1.7709,18.0068;4.244,3.3644,18.9473;2.1166,3.1729,17.6269;1.2408,-.7204,17.9919;3.5559,-1.7701,17.9157;4.9485,-.7363,19.8203;3.4626,.9182,21.0153;1.1867,.9223,19.8616;1.2174,1.6478,15.6156;3.1249,.0441,14.29;-.4158,-.7422,11.6837;-.0443,-2.1486,9.8747;2.0621,-3.1812,9.6731;3.6706,-2.7295,11.3335;