* Input_File: "/opt/eprints3/archives/ecrystals/documents/disk0/00/00/07/38/01/00SRC302.mol" Structure: 1 InChI=1/C19H16ClN2PS2.C10H15.ClH.Ir/c20-14-11-12-17-18(13-14)25-19(21-17)22-23(24,15-7-3-1-4-8-15)16-9-5-2-6-10-16;1-6-7(2)9(4)10(5)8(6)3;;/h1-13,23-24H,(H,21,22);1-5H3;1H; AuxInfo=1/1/N:37,40,10,20,35,64,24,12,32,30,22,51,48,19,39,34,18,47,46,6,7,8,3,5,4;14,42,57,26,53,61,62,63,9,50;2;1/E:(1,2)(3,4,5,6)(7,8,9,10)(15,16);(1,2,3,4,5)(6,7,8,9,10);;/CRV:;8.3;;/rA:65nIrClPSSClN4NCCHCHCHHHCCCHCHCHCHHHCHCHCCHCHCCHCHHHCCCHCCHCHHHCHHHCCCCH/rB:;;;s3;;s1;s3;;;s10;;s12;;s14;s14;s14;s7;s6;s12;s20;d19;s22;d10;s24;s9;s26;s26;s26;;s30;;s32;s3s30d32;s32;s35;s10d20;s37;s3d12s24;d35;s40;;s42;s42;s42;s4d7s8;s4s18;s19d47;s48;d9;d18s22;s51;s50;s53;s53;s53;;s57;s57;s57;s14;s9s42d61;s1s50s57s61;d30s40;s64;/rC:.6084,2.9952,6.9192;2.379,2.5632,5.3357;1.8851,4.7484,9.5759;.3445,7.5999,7.0603;2.4461,3.1591,8.4733;-.3035,8.053,1.6115;.7835,5.085,6.595;.8634,5.7923,8.9048;-1.5581,3.0569,6.7385;.944,2.7502,12.9958;1.1812,1.9319,13.4161;.2768,5.1498,11.7991;.0517,5.9796,11.3951;.0702,.6507,9.1405;-.1583,1.1164,9.972;1.0443,.5731,9.0666;-.3293,-.2442,9.1469;.5677,5.7003,5.3506;.0363,7.1631,3.0669;-.2669,4.8094,13.0203;-.8671,5.4034,13.4554;.3902,5.8236,2.9669;.4766,5.4203,2.1111;1.4928,3.0747,11.7632;2.0955,2.4787,11.3342;-2.3557,4.2733,6.383;-2.5932,4.7587,7.2005;-3.1729,4.0027,5.9147;-1.823,4.8546,5.801;4.0404,6.331,8.9734;3.7372,6.238,8.0779;3.8642,5.8009,11.2846;3.4348,5.3355,11.9927;3.3841,5.6753,9.9935;4.9598,6.5945,11.5555;5.2755,6.6788,12.4475;.0628,3.6,13.6122;-.3227,3.3599,14.4466;1.1501,4.2852,11.1605;5.5891,7.2569,10.546;6.3378,7.8101,10.7357;-1.6837,3.3036,9.3325;-1.2919,2.8502,10.108;-2.6606,3.2394,9.3756;-1.4178,4.2469,9.3369;.7248,5.9638,7.6014;.2619,7.0608,5.4221;-.0315,7.8052,4.279;-.2696,8.723,4.3371;-1.0284,2.0914,5.8191;.6181,5.072,4.11;.8056,4.1429,4.0471;-1.2305,2.0443,4.3343;-.7477,1.2764,3.9632;-.8896,2.8702,3.9318;-2.1864,1.9553,4.1374;.2741,-.1631,6.0223;.2161,-.1287,5.0446;-.2074,-.951,6.3505;1.2145,-.2191,6.292;-.4587,1.4248,7.9734;-1.1972,2.6553,8.0789;-.3375,1.0715,6.6013;5.1418,7.1259,9.2519;5.5883,7.5809,8.5476;