* Input_File: "/opt/eprints3/archives/ecrystals/documents/disk0/00/00/09/17/01/03src0648.mol" Structure: 1 InChI=1/2C19H10BrO2.2C5H4Br.2Fe/c2*20-13-6-8-15-17(10-13)19(22)14-7-5-12(9-16(14)18(15)21)11-3-1-2-4-11;2*6-5-3-1-2-4-5;;/h2*1-10H;2*1-4H;; AuxInfo=1/0/N:13,15,11,17,37,27,35,25,20,30,10,19,29,34,24,22,32,23,33,43,39,40;56,58,54,60,80,70,78,68,63,73,53,62,72,77,67,65,75,66,76,86,82,83;4,6,2,8,1,42;47,49,45,51,44,85;41;84/E:2*(1,2)(3,4);2*(1,2)(3,4);;/CRV:1.3;2.3;2*5.3;;/rA:86nCCHCHCHCHCCHCHCHCHCCHCCCCHCHCCHCCCCHCHOOFeBrBrCCHCHCHCHCCHCHCHCHCCHCCCCHCHCCHCCCCHCHOOFeBrBr/rB:s1;s2;d2;s4;s4;s6;s1d6;s8;;d10;s11;s11;s13;s13;s15;s10d15;s17;s10;s19;s20;d20;s22;s23;s24;s25;d25;s27;s27;d29;s30;d24s30;s32;s22s33;d34;s35;d19s35;s37;d23;d33;s1s13;s1;s29;;s44;s45;d45;s47;s47;s49;s44d49;s51;;s53;s54;d54;s56;s56;s58;d53s58;s60;s53;s62;s63;d63;s65;s66;s67;s68;d68;s70;s70;d72;s73;d67s73;s75;s65s76;d77;s78;d62s78;s80;d66;d76;s44s58;s44;s72;/rC:15.8237,.7645,.5835;16.8886,-.0372,.0052;17.8156,.0108,.2072;16.2527,-.9156,-.9328;16.6957,-1.5519,-1.4818;14.8437,-.6777,-.907;14.1922,-1.1366,-1.4241;14.5828,.3717,.0326;13.732,.7366,.2462;14.0842,-2.1519,2.0954;14.9691,-1.3595,2.928;14.7087,-.6518,3.5057;16.2756,-1.8231,2.7289;17.055,-1.4736,3.1445;16.2458,-2.8884,1.8152;17.0025,-3.3791,1.5166;14.9209,-3.1129,1.4134;14.6262,-3.7777,.8021;12.6408,-1.9794,1.9041;11.8751,-1.1555,2.7522;12.3043,-.6836,3.4562;10.5252,-1.023,2.5802;9.741,-.1522,3.5131;8.2683,-.0578,3.3373;7.5221,.7352,4.198;7.952,1.2073,4.9013;6.1417,.8393,4.031;5.6314,1.3911,4.612;5.5102,.1271,3.0031;6.2491,-.6788,2.1424;5.8166,-1.1593,1.4463;7.6147,-.7738,2.3085;8.4091,-1.6037,1.3445;9.8514,-1.7214,1.5403;10.6065,-2.5431,.6962;10.1781,-3.0319,.0034;11.9731,-2.645,.868;12.4749,-3.1821,.2661;10.3121,.4894,4.3941;7.8374,-2.1317,.3898;15.4949,-1.1975,.9649;16.1227,2.0899,1.8889;3.6463,.3046,2.7703;4.8473,-3.6265,-1.7805;4.1485,-4.4328,-2.7423;3.2283,-4.3772,-2.9716;5.1155,-5.3363,-3.2859;4.9449,-6.003,-3.9408;6.374,-5.0696,-2.682;7.1893,-5.5144,-2.8822;6.2102,-4.0174,-1.7201;6.8816,-3.6542,-1.1545;5.8459,-6.5407,.3516;4.7088,-5.7372,.7642;4.7326,-5.0222,1.3893;3.5705,-6.1931,.0857;2.692,-5.8434,.1778;3.9461,-7.2505,-.7504;3.3642,-7.7261,-1.3315;5.3418,-7.5008,-.5916;5.8451,-8.1775,-1.0289;7.2369,-6.3766,.7528;7.5962,-5.5713,1.8432;6.9166,-5.105,2.3157;8.9107,-5.436,2.2508;9.2529,-4.5549,3.4048;10.6592,-4.4855,3.8406;11.0172,-3.6853,4.9304;10.3443,-3.199,5.3921;12.3423,-3.5874,5.3526;12.5782,-3.038,6.0909;13.3228,-4.3221,4.6586;12.9887,-5.1075,3.5832;13.6643,-5.5927,3.1243;11.6686,-5.1962,3.163;11.3376,-6.0379,1.9624;9.9277,-6.1379,1.5695;9.5848,-6.9519,.4862;10.2653,-7.4304,.0274;8.2635,-7.073,.0688;8.0494,-7.6232,-.6755;8.3819,-3.9078,3.9664;12.2351,-6.5821,1.3303;4.9974,-5.5838,-1.2541;4.0012,-2.2971,-.7399;15.1181,-4.1699,5.1982;