* Input_File: "/opt/eprints3/archives/ecrystals/documents/disk0/00/00/04/22/01/SHELX001.mol"
Structure: 1
InChI=1/2C28H32N2S4/c2*1-3-5-7-9-11-19-13-25(31-17-19)27-29-21-15-24-22(16-23(21)33-27)30-28(34-24)26-14-20(18-32-26)12-10-8-6-4-2/h2*13-18H,3-12H2,1-2H3
AuxInfo=1/0/N:15,52,13,64,5,84,4,92,14,73,11,85,18,71,56,25,29,38,24,61,37,33,26,51,27,47,28,46,41,31,39,30,20,76;49,114,45,122,65,110,57,119,80,107,69,117,82,113,121,75,112,79,89,106,111,90,86,115,103,97,101,100,116,81,124,66,70,125/E:2*(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)/rA:132nHHHCCHHHHHCHCCCHHCHSHHHCCCCCCSNHCHHHCCSHNHHHCCCHCHCCHHHCCHHHCHHCCSHHCSCHCHCSHHCCNCHCCCHHCCHCHHHHCHHCCHCHHCCHHCCCCCCNCHCHCCHSSHHHHHHH/rB:;;s1s3;s2s4;;;;;s5;s6s7;;s5s9;s4s11;s8s13;s14;;s12;s14;;s15;s15;s13;s11s18;s17;s20d25;d18;s20s27;d24;;;s29;s25s31;;;;s26;s30s34;s27s29;;d28s37;;;;s35s40;d31;s30s46;;s36s45;;d33;s42s44;;;s49;d37s51;s43s50;;;;d38;;s49;s48s52;s45s57;;s52;;s53s59;;d47s61;s65;s58s60;;s54;s46s51;s64;s56;s66s68;s57s69;;s62;s65;s64s74;s61s73;s70d75;s80;s71;s69s82;s75s81;;s73s84;s80;s85;s85;;s66;s84;;d81s97;s70;;d82s101;s92;;d79;s91s99;s92;;s96s105;s86;d89;d97s106;s102s109;d90;d101s111;s106s107;s112;s107s110;s114;d111s115;s110s114;s117;s103s112;s100s115;s119;s113;s122;s117;s119;s122;s121;/rC:8.5426,1.4056,6.8398;9.7088,2.8891,8.1575;7.4821,2.0756,7.8305;8.0784,2.2518,7.06;9.1183,3.2898,7.4713;5.7812,1.2319,6.1779;6.8621,.7951,5.0868;10.2593,5.2179,9.0008;8.034,4.3928,8.8491;9.6785,3.5035,6.6835;6.3053,1.5509,5.4011;4.3383,.1076,4.0294;8.5451,4.5859,8.0235;7.2274,2.6694,5.8667;9.6473,5.5969,8.3359;7.8214,2.9334,5.12;-.1469,-2.2437,.8383;4.4111,1.0132,3.7518;6.6828,3.4578,6.1155;2.0512,-.6753,2.2198;10.1429,5.8036,7.516;9.2466,6.4177,8.6911;7.9206,4.9762,7.3618;5.3502,1.928,4.3042;-.0693,-1.3499,.4839;.8495,-.4408,.9859;3.6217,1.5692,2.7785;2.5574,.9996,1.9991;5.2545,3.1596,3.7034;-4.0287,-3.226,-2.5051;-1.9016,-1.6747,-1.1046;5.8093,3.8973,3.9278;-.9254,-.8869,-.5079;-5.8093,-3.8973,-3.9278;16.7212,.9408,-7.0846;17.6124,.4653,-9.1995;.9254,.8869,.5079;-5.2545,-3.1596,-3.7034;4.0287,3.226,2.5051;15.5569,.4326,-8.0546;1.9016,1.6747,1.1046;-9.2466,-6.4177,-8.6911;14.9967,2.0447,-5.6017;-10.1429,-5.8036,-7.516;16.1879,1.1763,-7.8847;-2.5574,-.9996,-1.9991;-3.6217,-1.5692,-2.7785;-7.9206,-4.9762,-7.3618;17.1236,1.3056,-9.0755;13.863,1.4869,-6.5794;-.8495,.4408,-.9859;-9.6473,-5.5969,-8.3359;13.2507,3.039,-4.105;6.6984,4.2884,1.235;17.7601,2.0329,-8.9132;.0693,1.3499,-.4839;14.4537,2.2609,-6.4008;-6.6828,-3.4578,-6.1155;12.1583,2.3957,-5.0731;-7.8214,-2.9334,-5.12;-5.3502,-1.928,-4.3042;10.7426,3.4209,-2.9127;16.6016,1.5019,-9.8813;-8.5451,-4.5859,-8.0235;15.3859,2.4441,-7.5863;2.8388,6.1722,4.4439;-10.2593,-5.2179,-9.0008;1.0916,6.9021,5.8905;12.6794,3.2181,-4.8934;8.6421,4.2865,-1.0773;-4.4111,-1.0132,-3.7518;16.0109,3.1883,-7.3975;-7.2274,-2.6694,-5.8667;-9.6785,-3.5035,-6.6835;6.6829,5.1128,.7454;-2.0512,.6753,-2.2198;-8.034,-4.3928,-8.8491;.1469,2.2437,-.8383;1.6222,7.168,5.1488;13.5847,3.4758,-6.0863;4.9433,6.0791,2.2021;10.7991,4.1958,-3.4593;14.8537,2.6885,-8.3844;-9.1183,-3.2898,-7.4713;-6.3053,-1.5509,-5.4011;7.457,5.3473,-.3644;14.1661,4.2538,-5.8945;-4.3383,-.1076,-4.0294;11.7137,4.3175,-4.5344;5.8099,6.1362,1.1209;.1839,8.9926,6.8766;-8.0784,-2.2518,-7.06;13.0307,3.696,-6.8766;-6.8621,-.7951,-5.0868;-5.7812,-1.2319,-6.1779;-1.6391,10.0002,8.3844;3.2137,7.389,3.2785;-9.7088,-2.8891,-8.1575;-.9515,8.4349,5.8945;4.2374,7.1681,2.2827;8.9772,5.5206,-2.2827;-3.387,11.1868,9.8813;10.0009,5.2997,-3.2785;-7.4821,-2.0756,-7.8305;-2.7962,9.5004,7.3975;1.5009,8.3712,4.5344;-.37,9.2129,6.0863;-8.5426,-1.4056,-6.8398;-4.5454,10.6557,8.9132;-2.1712,10.2446,7.5863;7.4048,6.5525,-1.1209;11.5924,5.5207,-5.1488;2.4156,8.4929,3.4593;-3.9089,11.383,9.0755;5.7576,7.3414,.3644;8.2713,6.6096,-2.2021;.5353,9.4705,4.8934;12.1231,5.7866,-5.8905;-1.2391,10.4278,6.4008;-4.3978,12.2234,9.1995;6.5318,7.5759,-.7454;-2.9733,11.5124,7.8847;1.0563,10.293,5.0731;10.3758,6.5165,-4.4439;4.5726,8.4022,1.0773;-.6483,11.2018,6.5794;2.472,9.2677,2.9127;-2.3423,12.2561,8.0546;-.0361,9.6497,4.105;-1.7821,10.644,5.6017;-3.5065,11.7479,7.0846;6.5163,8.4003,-1.235;