* Input_File: "/opt/eprints3/archives/ecrystals/documents/disk0/00/00/09/87/01/03src0657.mol"
Structure: 1
InChI=1/3C8H16N6.C2H6O.C2H2.3CHF3O3S.CH4O.3CH4.2F2.FHO3S2.FHO.2Fe.2O2.4H2O.3H2/c3*1-5(11-9)7(3)13-14-8(4)6(2)12-10;1-2-3;1-2;3*2-1(3,4)8(5,6)7;1-2;;;;2*1-2;1-4-6(3)5-2;1-2;;;2*1-2;;;;;;;/h3*9-10H2,1-4H3;3H,2H2,1H3;1-2H;3*(H,5,6,7);2H,1H3;3*1H4;;;2H;2H;;;;;4*1H2;3*1H/q3*-4;;;;;;;;;;;;;;2*+6;;;;;;;;;/b3*7-5-,8-6-;;;;;;;;;;;;;;;;;;;;;;;;/t;;;;;;;;;;;;;;6-;;;;;;;;;;;;/m..............1............/s1
AuxInfo=1/1/N:3,19,9,13,7,18,8,17,23,30,26,29,27,28;33,49,39,43,37,48,38,47,53,60,56,59,57,58;63,79,69,73,67,78,68,77,83,90,86,89,87,88;149,153,156;117,125;93,97,98,99,94,95,96,100;101,105,106,107,102,103,104,108;109,113,114,115,110,111,112,116;136,148;139;144;143;122,130;123,131;121,126,119,128,124,132;129,120;1;2;133,134;158,159;118;127;135;157;140;141;142/E:3*(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14);;(1,2);3*(2,3,4)(5,6,7);;;;;2*(1,2);;;;;2*(1,2);;;;;;;/it:;;;;;;;;;;;;;;im;;;;;;;;;;;;/CRV:3*11-1,12-1,13-1,14-1;;;3*8.6;;;;;;;;;;;;;;;;;;;/rA:159nFeFeCHHHCCCHHHCHHHCCCHHHNHHNNNNNHHCHHHCCCHHHCHHHCCCHHHNHHNNNNNHHCHHHCCCHHHCHHHCCCHHHNHHNNNNNHHCOOOFFFSCOOOFFFSCOOOFFFSCOOOFFFSCOOOFFFSOOOCHHCHHHCCHHHOCHHHCHHOOOO/rB:;;s3;s3;s3;s3;d7;s8;s9;s9;s9;;s13;s13;s13;s13;d17;s18;s19;s19;s19;;s23;s23;s1s7s23;s1s8;s2s17s27;s2s18;s29;s30;s30;;s33;s33;s33;s33;d37;s38;s39;s39;s39;;s43;s43;s43;s43;d47;s48;s49;s49;s49;;s53;s53;s1s37s53;s1s38;s2s47s57;s2s48;s59;s60;s60;;s63;s63;s63;s63;d67;s68;s69;s69;s69;;s73;s73;s73;s73;d77;s78;s79;s79;s79;;s83;s83;s1s67s83;s1s68;s2s77s87;s2s78;s89;s90;s90;;;;;s93;s93;s93;s93s94d95d96;;;;;s101;s101;s101;s101s102d103d104;;;;;s109;s109;s109;s109s110d111d112;;;;;;;;;t117;s124;;s121;s120;s122;s123;d119s124s128;;d133;;;;s136;;;;;;;s139;s144;s139;s136s137;;s149;s149;s149;s149;s153;s153;s153;;;d158;/rC:18.0819,9.3385,14.2915;18.1736,5.8486,14.2753;15.2808,10.318,17.3552;14.7208,11.0433,17.0077;15.8848,10.6716,18.0411;14.7105,9.6246,17.7481;16.0957,9.7208,16.2225;15.7756,8.451,15.61;14.7169,7.5561,16.1072;14.7611,6.7012,15.6302;13.8415,7.9699,15.9556;14.8435,7.4018,17.0667;14.7462,7.498,12.4744;14.8052,8.383,12.891;13.8747,7.0985,12.6779;14.8461,7.5866,11.5035;15.8164,6.6352,13.0012;16.1696,5.3648,12.3807;15.4125,4.7132,11.2944;15.0581,3.8564,11.6116;16.0059,4.5584,10.5299;14.6709,5.2922,11.0202;17.4542,11.5807,16.0822;16.9444,12.0044,16.661;18.161,11.9806,15.743;17.147,10.2956,15.7084;16.558,8.1875,14.592;16.5814,6.9099,14.0131;17.2604,4.842,12.8843;17.6725,3.59,12.4842;17.2032,3.1412,11.8903;18.4051,3.239,12.8226;16.624,10.3377,10.4378;17.0272,11.2011,10.2091;15.6721,10.4635,10.634;16.7233,9.7206,9.6831;17.3077,9.7718,11.6358;18.0698,8.5169,11.6273;18.1556,7.6605,10.4231;18.736,6.8929,10.6087;18.5276,8.179,9.6793;17.26,7.3425,10.1839;21.3437,7.6525,12.1306;20.9312,8.5356,12.029;21.5357,7.2779,11.2455;22.1782,7.738,12.6372;20.4122,6.7513,12.8585;20.8234,5.4717,13.4772;22.1969,4.9202,13.3696;22.1567,4.0133,13.0003;22.6086,4.893,14.2585;22.7324,5.49,12.7789;16.6062,11.489,13.001;16.2299,11.8943,12.3165;16.5664,11.8501,13.8025;17.2456,10.3114,12.8212;18.6031,8.2591,12.7787;19.1402,6.9867,13.0582;19.8751,4.8996,14.1508;20.11,3.6715,14.692;20.8921,3.2839,14.5807;19.4795,3.2659,15.1529;22.0624,10.5593,15.1655;21.9706,11.3586,15.7251;22.3994,10.8162,14.2818;22.6909,9.9362,15.5863;20.7374,9.9027,15.0186;20.4184,8.5848,15.5952;21.4686,7.7348,16.2169;21.0891,6.8603,16.4438;21.8001,8.1682,17.0309;22.2087,7.6159,15.5856;18.7003,7.4,18.1783;18.9432,8.3168,17.9313;19.4352,6.9918,18.682;17.8924,7.4143,18.7328;18.4424,6.6062,16.9463;17.7729,5.2892,16.988;17.3937,4.5844,18.2568;17.8596,3.7235,18.304;16.4256,4.433,18.2696;17.6483,5.1362,19.0256;19.8262,11.6241,13.7835;20.5684,12.0886,13.871;19.1491,11.9576,13.3311;19.7255,10.3918,14.347;19.1804,8.2587,15.47;18.7366,6.9642,15.7497;17.5469,4.8198,15.8048;17.0451,3.5514,15.6949;16.8847,3.0774,16.4188;16.883,3.2097,14.9004;13.1309,3.8577,16.163;14.5197,2.9729,14.1935;13.3917,5.092,13.9261;12.1163,3.0213,13.9619;12.8725,2.6719,16.7032;12.1399,4.6859,16.4848;14.2411,4.3468,16.724;13.3068,3.7231,14.3495;22.1667,3.6821,9.4831;20.7062,2.7394,11.4077;20.1112,4.8082,10.4494;19.8225,2.7665,9.1874;23.0125,4.2202,10.3361;22.0713,4.4521,8.4055;22.6638,2.5261,9.092;20.5245,3.4736,10.2108;21.5541,12.1361,19.452;19.0897,11.5746,19.2967;20.6203,10.0867,18.2338;20.1914,12.2343,17.2777;22.7347,11.8752,18.9042;21.4226,13.4528,19.5631;21.544,11.6369,20.6753;20.2051,11.4284,18.4571;22.6771,3.1547,17.9137;20.8428,4.954,17.9809;20.1442,2.6959,17.7364;21.0455,3.4521,19.8375;22.8007,3.2219,16.6203;22.9556,1.9151,18.343;23.5493,3.9742,18.4912;20.978,3.6346,18.4131;22.3191,3.3325,19.0394;20.5647,4.6602,17.7123;20.0365,2.4335,18.2843;21.708,2.8739,16.5943;21.7967,3.1885,20.2417;23.2208,2.3738,18.8386;23.0161,4.4682,19.0162;21.0261,3.3331,17.7648;16.6544,1.4275,10.7367;16.9791,1.9926,10.1139;24.119,10.8502,22.7833;23.5767,9.6822,22.1033;23.8066,9.7378,21.142;24.0098,8.8707,22.4694;22.1573,9.5445,22.2307;21.7395,10.4306,22.2047;21.9465,9.1088,23.0828;21.8143,8.9999,21.4917;23.533,9.717,22.0725;22.234,9.351,22.5787;21.6515,10.1391,22.5841;22.3244,9.0054,23.4913;21.8427,8.6595,22.0049;24.144,8.9499,21.3736;14.1595,12.3164,14.5851;14.9537,11.7442,14.5369;14.1272,12.7574,15.4597;14.2021,12.9944,13.8788;12.9623,11.5026,14.4064;12.3107,11.7424,15.1121;12.5542,11.7308,13.5338;13.1655,10.1888,14.4475;12.8818,10.8022,12.2619;23.7336,7.1468,20.652;22.8268,7.9415,20.0378;