* Input_File: "/opt/eprints3/archives/ecrystals/documents/disk0/00/00/12/15/01/03SRc0306.mol" Structure: 1 InChI=1/2C21H30N4O2S2.2Ni.9H2O/c2*1-14-6-16(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;;;;;;;;;;;/h2*6-9,24-29H,3-5,10-13H2,1-2H3;;;9*1H2/q2*-2;2*+4;;;;;;;;;/p-4 AuxInfo=1/1/N:40,56,24,27,21,33,49,36,52,30,46,44,60,35,51,32,48,38,54,39,55,13,14,15,16,17,19,11,12;92,108,76,79,73,85,101,88,104,82,98,96,112,87,103,84,100,90,106,91,107,65,66,67,68,69,71,63,64;10;62;1;2;3;4;5;6;7;8;9/E:2*(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);;;;;;;;;;;/CRV:2*22-1,23-1;;;;;;;;;;;/rA:113nOOOOOOOOONiSSNNNNOHOHCHHCHHCHHCHCCHCCHCCCHHHCHCHCCHCCHCCCHHHCHNiSSNNNNOHOHCHHCHHCHHCHCCHCCHCCCHHHCHCHCCHCCHCCCHHHCH/rB:;;;;;;;;;s10;s10;s10;s10;;;s15;s17;s16;s19;s14;s21;s21;s21;s24;s24;s13s24;s27;s27;s13;s30;s30;d32;s33;s33;d35;s36;s36;s11s32d38;s35;s40;s40;s40;s15s38;s44;s14;s46;s46;s48;s49;d49;s51;s52;d52;s12d48s54;s51;s56;s56;s56;s16s54;s60;;s62;s62;s62;s62;;;s67;s69;s68;s71;s66;s73;s73;s73;s76;s76;s65s76;s79;s79;s65;s82;s82;s84;s85;d85;s87;s88;d88;s63d84s90;s87;s92;s92;s92;s67s90;s96;s66;s98;s98;s100;s101;d101;s103;s104;d104;s64d100s106;s103;s108;s108;s108;s68s106;s112;/rC:2.4304,10.5749,6.4683;9.8686,9.3048,14.1578;4.5188,8.6865,6.6277;8.7872,8.5933,6.9698;10.2914,14.9962,11.2829;7.8262,8.4549,12.3368;8.0224,12.0663,9.5719;5.2679,12.5127,9.0442;6.206,13.2975,13.6586;7.4869,2.7137,9.4369;8.0373,.7587,8.6733;7.6237,1.7196,11.3479;7.4216,3.4881,7.6962;6.9782,4.3793,10.2356;7.3264,-3.1662,7.1074;9.7846,.4067,14.7669;7.955,-4.0967,8.0046;7.7022,-4.8765,7.8215;9.7148,-1.0004,14.7496;10.1933,-1.312,15.3656;6.0645,5.1892,9.3929;5.6475,5.8956,9.9471;5.3423,4.6098,9.0423;6.803,5.8326,8.2295;7.253,6.6561,8.5447;6.1498,6.0907,7.5317;7.8414,4.8939,7.6225;7.9894,5.1405,6.6752;8.6999,5.0032,8.1032;7.058,2.9278,6.6033;7.0127,3.4987,5.8453;6.7078,1.5477,6.3652;5.985,1.2704,5.199;5.6744,1.9939,4.6675;5.7074,-.0301,4.794;6.2187,-1.0563,5.5508;6.0688,-1.9501,5.266;6.9512,-.8405,6.7235;7.1808,.4878,7.1753;4.9043,-.2915,3.5457;5.5038,-.3162,2.7708;4.2449,.4234,3.4258;4.4421,-1.1517,3.6287;7.5055,-1.9796,7.4854;8.0063,-1.8125,8.2752;7.3245,4.8781,11.3635;7.0363,5.7665,11.5373;8.1,4.2459,12.3972;8.6572,5.0949,13.3662;8.5603,6.0344,13.264;9.343,4.6087,14.4656;9.4385,3.2334,14.6121;9.8897,2.8854,15.3723;8.8983,2.3419,13.6874;8.2392,2.8473,12.5362;9.9277,5.5663,15.4824;10.4035,6.2859,15.0175;10.5521,5.0841,16.0638;9.2059,5.9485,16.0239;9.0186,.898,13.8885;8.5064,.3123,13.3435;3.3912,8.5648,.0989;3.5114,9.8836,-1.6065;3.8777,7.0419,-1.3707;2.8769,9.9776,1.2706;3.3532,7.3237,1.5379;5.7111,12.4507,-4.212;2.3839,4.2961,-4.2701;5.6755,11.8483,-5.4878;6.2241,12.233,-5.9945;2.9101,4.5661,-5.548;2.6027,4.0127,-6.1001;3.8064,7.8632,2.8485;4.6588,8.352,2.7279;3.9676,7.1148,3.4762;2.7589,8.8033,3.4352;2.1232,8.2785,3.9835;3.2061,9.4557,4.0305;1.9963,9.5471,2.3749;1.2824,8.9632,2.0152;1.5658,10.3419,2.7787;3.2021,11.2173,1.2437;2.9056,11.7411,1.9786;3.9647,11.9178,.2333;4.4895,13.1656,.5888;4.387,13.4695,1.483;5.1552,13.9735,-.3229;5.256,13.5155,-1.6251;5.6974,14.0631,-2.2636;4.7439,12.2959,-2.0438;4.0995,11.4529,-1.0957;5.7273,15.3122,.0816;5.0138,15.984,.0875;6.4208,15.5778,-.5578;6.1183,15.243,.9776;4.8801,11.8703,-3.4291;4.3472,11.1548,-3.7558;3.0159,6.0815,1.5287;3.0048,5.6454,2.3727;2.6498,5.265,.3821;1.9776,4.0748,.6757;1.7446,3.8872,1.5773;1.6397,3.1563,-.3151;2.0493,3.4423,-1.5993;1.8499,2.8199,-2.2888;2.747,4.611,-1.933;3.0456,5.5615,-.9362;.9227,1.8862,.0147;-.043,2.0218,-.0817;1.1257,1.6267,.9377;1.2157,1.1778,-.5957;3.1114,4.8465,-3.3298;3.8603,5.3876,-3.5506;