* Input_File: "/opt/eprints3/archives/ecrystals/documents/disk0/00/00/09/04/01/03SRC0779.mol" Structure: 1 InChI=1/C21H26N4O2S2.C3H7NO.F5P.FH.2Ni/c1-14-6-16(20(28)18(8-14)12-24-26)10-22-4-3-5-23-11-17-7-15(2)9-19(13-25-27)21(17)29;1-4(2)3-5;1-6(2,3,4)5;;;/h6-9,26-27H,3-5,10-13H2,1-2H3;3H,1-2H3;;1H;;/q-4;;;;2*+2 AuxInfo=1/0/N:13,38,20,17,23,6,34,9,31,11,26,1,36,8,33,5,28,3,30,4,29,43,44,42,45,46,47,48,49;62,66,60,70,71;53,54,55,56,57,59;58;50;51/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)(28,29);(1,2);(1,2,3,4,5);;;/CRV:22-1,23-1,24-1,25-1,28.1,29.1;;;;;/rA:71nCHCCCCHCCHCHCHHHCHHCHHCHHCHCCCCHCCHCHCHHHNNNNOOS3S3NiNiHFFFFFFPCHCHHHCHHHNO/rB:s1;s1;d3;s4;d5;s6;s6;s3d8;s9;s5;s11;s8;s13;s13;s13;;s17;s17;s17;s20;s20;s20;s23;s23;;s26;s26;s28;d29;s30;s31;d31;d28s33;s34;s30;s36;s33;s38;s38;s38;s1;s11s17;s23s26;s36;s42;s45;s4;s29;s42s45s48s49;s43s44s48s49;s47;;;;;;;s53s54s55s56s57;;s60;;s62;s62;s62;;s66;s66;s66;s60s62s66;d60;/rC:3.842,.1264,9.1637;3.4821,-.0004,10.0336;4.3348,-1.0541,8.482;5.1921,-1.0282,7.3745;5.5269,-2.2295,6.7322;5.0864,-3.4438,7.2782;5.317,-4.2576,6.8457;4.3227,-3.4846,8.4337;3.9257,-2.294,8.9937;3.3549,-2.3116,9.7529;6.3662,-2.3195,5.5413;6.7388,-3.1723,5.3506;3.9487,-4.8004,9.0664;4.11,-4.7561,10.032;4.4926,-5.5165,8.6768;3.0003,-4.9842,8.9018;7.6231,-1.7565,3.6662;7.8108,-2.7264,3.7291;8.4734,-1.2732,3.8192;7.122,-1.442,2.2786;7.7461,-1.8276,1.6138;6.2385,-1.8692,2.1487;6.9943,.0382,2.0339;7.8574,.479,2.2363;6.7881,.1953,1.0784;5.0002,1.2547,2.2382;5.0358,1.2101,1.2899;3.8946,2.0154,2.806;3.9018,2.5588,4.0925;2.8053,3.3066,4.539;1.7387,3.5263,3.6682;1.0046,4.0512,3.9649;1.713,3.0026,2.379;2.8027,2.2518,1.9661;2.8075,1.8881,1.0885;2.6988,3.8927,5.8711;2.1592,4.6683,5.9704;.552,3.2752,1.4706;.5526,4.2212,1.2148;-.2838,3.0633,1.9362;.6284,2.7194,.6671;3.844,1.3317,8.7054;6.6546,-1.3807,4.7289;5.9303,.6388,2.8694;3.2801,3.4365,6.9133;3.3221,2.249,9.5663;3.0295,4.121,8.0704;6.026,.4562,6.9349;5.3491,2.4598,5.1004;4.5141,1.9832,7.0413;6.044,.4362,4.7763;3.1862,3.3332,8.8051;.5834,7.875,1.3237;.7678,9.203,3.1041;-1.2205,8.2546,2.635;-.9382,10.4438,2.3438;-1.127,9.0873,.5495;.8403,10.0976,1.0256;-.1821,9.1584,1.8281;4.7861,5.8502,3.7697;5.6242,5.4856,4.029;3.2652,6.3936,1.9695;2.6421,6.5331,2.713;2.866,5.7779,1.32;3.4518,7.2516,1.5343;5.4519,5.3544,1.5239;5.8118,6.1084,1.0117;5.0228,4.7196,.9128;6.1809,4.9062,2.0014;4.4865,5.8356,2.4684;4.0703,6.2942,4.6528;