* Input_File: "/opt/eprints3/archives/ecrystals/documents/disk0/00/00/09/05/01/04SRC038.mol" Structure: 1 InChI=1/C21H26N4O2S2.C3H7NO.Ni/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;/h6-13,24-29H,3-5H2,1-2H3;3H,1-2H3;/q-2;;+4/p-2 AuxInfo=1/1/N:19,44,32,29,35,16,41,23,48,13,38,27,52,18,43,15,40,25,50,26,51,54,55,56,57,58,60,62,63;3,7,1,11,12;64/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);/CRV:10d,11d,12d,13d,22-1,23-1;;/rA:64nCHCHHHCHHHNOC.2HCCHCCHHHCHCCC.2HCHHCHHCHHC.2HCCHCCHHHCHCCC.2HNNNNOHOHSSNi/rB:s1;;s3;s3;s3;;s7;s7;s7;s1s3s7;d1;;s13;s13;d15;s16;s16;s18;s19;s19;s19;d18;s23;s23;s15d25;s25;s27;;s29;s29;s29;s32;s32;s32;s35;s35;;s38;s38;s40;s41;d41;s43;s44;s44;s44;s43;s48;d48;d40s50;s50;s52;s13s29;s35s38;s27;s52;s56;s58;s57;s60;s26;s51;s54s55s62s63;/rC:3.48,8.0984,15.8451;3.0999,7.2776,16.1358;3.1884,10.4367,15.3581;4.1644,10.4522,15.4453;2.7991,11.1394,15.9194;2.9415,10.5917,14.4225;1.263,9.0809,16.1211;1.0715,8.2226,16.5535;.728,9.1617,15.304;1.0374,9.8125,16.733;2.6876,9.1498,15.7813;4.6773,8.1022,15.5554;3.9522,4.0919,16.2883;4.8243,3.8173,16.5464;3.7616,4.3751,14.8802;4.9012,4.3249,14.0537;5.7599,4.2723,14.4567;4.8091,4.3497,12.6708;6.0232,4.2711,11.78;6.8262,4.4754,12.3034;5.9354,4.9191,11.0501;6.0972,3.3676,11.4076;3.5252,4.3572,12.1086;3.4368,4.326,11.1632;2.3813,4.4088,12.8878;2.4804,4.4667,14.3004;1.053,4.379,12.2615;.3528,3.8895,12.6769;3.4362,3.4908,18.4941;4.1987,2.8809,18.3304;2.6698,2.9448,18.8017;3.8118,4.4809,19.5785;4.7691,4.7152,19.4845;3.6902,4.053,20.4629;2.9819,5.7538,19.5249;3.0005,6.1917,20.4126;3.3847,6.3773,18.8698;.698,5.7146,20.0557;1.044,5.9231,20.9155;-.744,5.6941,19.9454;-1.4749,5.7694,21.1478;-1.0046,5.7654,21.9732;-2.8533,5.8487,21.1637;-3.6285,5.9014,22.4499;-3.9837,5.0112,22.6539;-4.3698,6.5359,22.3587;-3.0376,6.1916,23.1758;-3.522,5.847,19.9388;-4.4708,5.8935,19.9296;-2.836,5.779,18.7325;-1.421,5.725,18.7168;-3.5792,5.7181,17.4577;-3.287,5.1364,16.7658;3.076,4.1689,17.2335;1.5713,5.4876,19.1417;.8236,4.9942,11.1773;-4.6134,6.4456,17.2839;-.4927,4.7524,10.7464;-.7411,5.376,10.2415;-5.2174,6.163,16.0499;-5.8555,6.6942,15.9224;.9998,4.6452,15.1982;-.6278,5.85,17.171;1.3628,5.0075,17.2882;