* Input_File: "/opt/eprints3/archives/ecrystals/documents/disk0/00/00/10/34/01/94SRC191.mol" Structure: 1 InChI=1/C17H13N2O4.C5H5.Fe/c20-18(21)14-8-4-12(5-9-14)16-2-1-3-17(16)13-6-10-15(11-7-13)19(22)23;1-2-4-5-3-1;/h1-11H,(H,20,21)(H,22,23);1-5H; AuxInfo=1/1/N:20,18,22,27,34,37,44,29,32,39,42,26,36,31,41,25,24,2,3,4,5,6,7;8,10,16,12,14;1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(16,17)(18,19)(20,21,22,23);(1,2,3,4,5);/gE:(1,2);;/CRV:3.3,18.4,19.4;2.3;/rA:45nFeN4N4OOOOCHCHCHCHCHCHCHCHCCCCHCHCCHCHCCHCHCCHCH/rB:;;d2;s2;d3;s3;;s8;s1s8;s10;s10;s12;d12;s14;d8s14;s16;;s18;d18;s20;s1s20;s22;s22;s18d24;s25;d26;s27;s27;s29;s2d29;s31;s32;s26d32;s34;s24;s36;s37;d37;s39;s3s39;d41;s42;d36s42;s44;/rC:.6357,2.4073,4.7832;3.6665,1.5489,11.2491;-2.5404,7.2409,9.1853;4.5367,2.4322,11.3546;3.4947,.6629,12.0955;-2.9085,8.2327,8.5279;-2.5908,7.1967,10.4113;1.6011,4.2276,4.6122;1.4682,4.9858,5.1689;.8768,3.924,3.4098;.175,4.44,3.0307;1.4134,2.6858,2.8807;1.1296,2.2422,2.09;2.4446,2.2566,3.7648;2.9733,1.4737,3.6645;2.5468,3.1979,4.8203;3.1531,3.145,5.5497;.1945,.5477,5.6243;.7335,-.2343,5.6025;-.8049,.9167,4.6589;-1.0404,.4154,3.887;-1.3843,2.1584,5.0506;-2.0615,2.6275,4.5774;-.7667,2.5881,6.2947;.2315,1.5905,6.6429;1.1475,1.5854,7.8114;1.8571,2.7344,8.1926;1.7518,3.5357,7.6932;2.7131,2.7197,9.2907;3.2161,3.4917,9.5221;2.8182,1.5589,10.04;2.1198,.389,9.7035;2.1891,-.3932,10.2382;1.3274,.4093,8.5696;.893,-.3895,8.2944;-1.1912,3.7964,7.0523;-1.2549,3.8089,8.4613;-.9913,3.0336,8.943;-1.6919,4.9224,9.1617;-1.7222,4.9175,10.1112;-2.086,6.0496,8.4423;-2.0634,6.071,7.0435;-2.3482,6.8456,6.573;-1.6223,4.9538,6.3467;-1.6084,4.9625,5.3968;