# CIF Copied by cif2cif, version 1.0.1 (07 Apr 2005) data_xtest2 _chemical_formula_iucr ? _chemical_formula_sum 'C22 H16 N2 S1 Se2' _chemical_formula_moiety ? _chemical_formula_weight 498.35 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,-y,-z' _cell_length_a 8.586(8) _cell_length_b 15.286(11) _cell_length_c 15.606(8) _cell_angle_alpha 94.57(4) _cell_angle_beta 92.31(4) _cell_angle_gamma 100.58(4) _cell_formula_units_Z 4 _cell_volume 2004(3) _diffrn_radiation_type 'MoK\a' _diffrn_radiation_wavelength 0.71067 _exptl_absorpt_coefficient_mu 3.804 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.652 _cell_measurement_reflns_used 25 _cell_measurement_theta_min ? _cell_measurement_theta_max ? _cell_measurement_temperature 295(2) _chemical_compound_source ? _exptl_crystal_colour 'Red' _exptl_crystal_description 'Flat needle' _exptl_crystal_size_min 0.06 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_max 0.5 _exptl_crystal_size_rad ? _diffrn_measurement_device 'Enraf-Nonius CAD-4' _diffrn_measurement_method '\w/2\q' _exptl_absorpt_correction_type 'empirical' _exptl_absorpt_correction_T_min 0.7 _exptl_absorpt_correction_T_max 1. _diffrn_reflns_number 11147 _reflns_number_total 9951 _reflns_number_observed ? _reflns_observed_criterion 'refined using all independent reflection' _diffrn_reflns_av_R_equivalents 0.05 _diffrn_reflns_theta_max 30 _diffrn_standards_number 3 _diffrn_standards_interval_time 60 _diffrn_standards_interval_count ? _diffrn_standards_decay_% random _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -1 _diffrn_reflns_limit_l_max 15 _refine_ls_hydrogen_treatment ' ' _refine_ls_structure_factor_coef ? _refine_ls_R_factor_obs 0.2215 _refine_ls_wR_factor_obs 0.1576 _refine_ls_goodness_of_fit_obs 0.895 _refine_ls_shift/esd_max 0.007 _refine_ls_extinction_method 'none' _refine_ls_extinction_coef ? _refine_ls_number_parameters 488 _refine_ls_number_reflns 9951 _refine_ls_weighting_scheme ;w=1/[s^2^(F~o~^2^) + 0.0799P)^2^] ; _refine_diff_density_min -0.715 _refine_diff_density_max 0.813 _atom_type_scat_source 'IntTabC' loop_ _atom_type_symbol Se S C N H loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Se(1A) .48530(10) -.02530(10) .20770(10) .0650(10) Se(2A) .67170(10) .11910(10) .22610(10) .0500(10) S(3A) .8539(2) .26680(10) .22730(10) .0480(10) C(4A) .7570(6) .2982(4) .1427(3) .0380(10) C(5A) .6144(7) .2423(4) .1061(3) .0390(10) C(6A) .5587(6) .1587(4) .1359(3) .0340(10) C(7A) .4228(6) .1001(4) .0982(3) .0370(10) C(8A) .3714(7) .0153(4) .1206(3) .0350(10) C(9A) .2337(6) -.0474(3) .0798(3) .0360(10) C(10A) .1409(7) -.1108(4) .1258(4) .049(2) C(11A) .0128(8) -.1663(4) .0873(5) .057(2) C(12A) -.0255(8) -.1657(5) .0022(5) .060(2) C(13A) .0604(7) -.1074(5) -.0459(4) .054(2) C(14A) .1893(7) -.0483(4) -.0068(4) .044(2) C(15A) .5245(6) .2726(4) .0337(3) .0360(10) C(16A) .5193(7) .2353(4) -.0488(3) .043(2) C(17A) .4361(7) .2653(5) -.1137(4) .056(2) C(18A) .3630(7) .3357(5) -.0975(4) .058(2) C(19A) .3670(8) .3760(5) -.0163(4) .059(2) C(20A) .4454(7) .3442(4) .0503(4) .046(2) N(21A) .8086(6) .3764(3) .1068(3) .0470(10) C(22A) .9429(7) .4426(4) .1246(4) .046(2) N(23A) .9228(7) .5200(4) .0970(4) .060(2) C(24A) 1.0458(10) .5859(5) .1086(5) .072(2) C(25A) 1.1878(9) .5815(5) .1473(5) .068(2) C(26A) 1.2084(8) .5019(6) .1726(4) .067(2) C(27A) 1.0859(8) .4304(5) .1626(4) .058(2) Se(1B) -.09130(10) -.06090(10) .28910(10) .0590(10) Se(2B) .10250(10) .07850(10) .27260(10) .0450(10) S(3B) .2876(2) .22460(10) .27030(10) .0500(10) C(4B) .2171(7) .2700(4) .3589(3) .0410(10) C(5B) .0873(7) .2215(4) .3991(3) .0370(10) C(6B) .0226(6) .1325(4) .3690(3) .0340(10) C(7B) -.1041(6) .0818(4) .4084(3) .0390(10) C(8B) -.1689(7) -.0057(4) .3846(3) .0370(10) C(9B) -.2936(7) -.0593(4) .4300(4) .0380(10) C(14B) -.3085(7) -.0420(4) .5184(4) .042(2) C(13B) -.4268(8) -.0932(5) .5598(4) .056(2) C(12B) -.5292(8) -.1616(5) .5154(5) .062(2) C(11B) -.5164(8) -.1800(4) .4299(5) .060(2) C(10B) -.4012(8) -.1308(4) .3874(4) .050(2) C(15B) .0219(6) .2668(4) .4747(3) .0370(10) C(16B) .0407(7) .2423(4) .5557(4) .048(2) C(17B) -.0233(8) .2846(5) .6247(4) .066(2) C(18B) -.1015(8) .3515(5) .6131(5) .061(2) C(19B) -.1177(8) .3793(5) .5328(5) .064(2) C(20B) -.0590(7) .3359(4) .4624(4) .053(2) N(21B) .2828(6) .3547(3) .3952(3) .0540(10) C(22B) .4085(7) .4167(4) .3732(4) .047(2) N(23B) .3973(6) .5001(4) .4021(4) .059(2) C(24B) .5169(10) .5645(5) .3882(5) .078(2) C(25B) .6451(9) .5530(6) .3461(6) .083(2) C(26B) .6596(9) .4691(6) .3185(5) .083(2) C(27B) .5407(8) .3981(5) .3334(5) .070(2) H(7A) .3641(6) .1204(4) .0552(3) .051(4) H(10A) .1680(7) -.1145(4) .1835(4) .051(4) H(11A) -.0505(8) -.2058(4) .1197(5) .051(4) H(12A) -.1124(8) -.2062(5) -.0232(5) .051(4) H(13A) .0335(7) -.1070(5) -.1042(4) .051(4) H(14A) .2485(7) -.0075(4) -.0397(4) .051(4) H(16A) .5731(7) .1887(4) -.0614(3) .051(4) H(17A) .4298(7) .2371(5) -.1691(4) .051(4) H(18A) .3097(7) .3567(5) -.1423(4) .051(4) H(19A) .3175(8) .4247(5) -.0056(4) .051(4) H(20A) .4456(7) .3703(4) .1062(4) .051(4) H(21A) .7464(6) .3865(3) .0657(3) .051(4) H(24A) 1.0344(10) .6402(5) .0885(5) .086 H(25A) 1.2683(9) .6316(5) .1562(5) .082 H(26A) 1.3061(8) .4958(6) .1969(4) .08 H(27A) 1.0976(8) .3753(8) .1806(4) .069 H(7B) -.1470(6) .1100(4) .4543(3) .051(4) H(10B) -.2383(7) .0043(4) .5495(4) .051(4) H(11B) -.4364(8) -.0809(5) .6184(4) .051(4) H(12B) -.6085(8) -.1959(5) .5438(5) .051(4) H(13B) -.5874(8) -.2268(4) .4000(5) .051(4) H(14B) -.3937(8) -.1449(4) .3288(4) .051(4) H(16B) .0967(7) .1970(4) .5653(4) .051(4) H(17B) -.0115(8) .2661(5) .6796(4) .051(4) H(18B) -.1444(8) .3788(5) .6595(5) .051(4) H(19B) -.1679(8) .4272(5) .525 .051(4) H(20B) -.0742(7) .3533(4) .4074(4) .051(4) H(21B) .2367(6) .3718(3) .4397(3) .051(4) H(24B) .5114(10) .6224(5) .4095(5) .093 H(25B) .7225(9) .6016(6) .3360(6) .1 H(26B) .7483(9) .4589(6) .2898(5) .1 H(27B) .5499(8) .3395(5) .3170(5) .084