data_global _journal_coden_Cambridge 188 _publ_contact_author_name 'Dr Tetsuji Moriguchi ' _publ_contact_author_address ; Department of Applied Chemistry,Faculty of Engineering, Kyushu Institute of Technology 1-1 Sensui-cho, Tobata-ku,Kitakyushu 804-8550 812-8581,Japan ; _publ_contact_author_email ' mioriguch@che.kyutech.ac.jp ' _publ_contact_author_fax ' +81-93-884-3318 ' _publ_contact_author_phone ' +81-93-884-3318 ' _publ_contact_letter ; # ENTER TEXT OF LETTER ; _publ_requested_journal ' Perkin Transactions 2 ' _publ_requested_category ' CHOOSE FI FM FO CI CM CO or AD' loop_ _publ_author_name _publ_author_address 'Tsuge, Akihiko' ; Department of Applied Chemistry,Faculty of Engineering, Kyushu Institute of Technology 1-1 Sensui-cho, Tobata-ku,Kitakyushu 804-8550 812-8581,Japan ; 'Moriguchi, Tetsuji' ; ? ; 'Sakata, Kazunori' ; ? ; _publ_section_references ; # ENTER OTHER REFERENCES Molecular Structure Corporation, Rigaku Corporation. (1998). teXsan. Single Crystal Structure Analysis Software. Version 1.9. MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA. Rigaku, 3-9-12 Akishima, Tokyo, Japan. ; data_-160amino[3.3]MCP _database_code_CSD 112282 #------------------------------------------------------------------------------ _audit_creation_date 'Thu Dec 10 19:28:16 1998' _audit_creation_method 'from TEXRAY.INF file' _audit_update_record ? #------------------------------------------------------------------------------ _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction 'teXsan' _computing_structure_solution ? _computing_structure_refinement 'teXsan' _computing_publication_material 'teXsan' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _chemical_compound_source ? _chemical_name_common ? _chemical_formula_weight 287.44 _chemical_formula_analytical ? _chemical_formula_sum 'C16 H17 N S2 ' _chemical_formula_moiety 'C16 H17 N S2 ' _chemical_formula_structural ? _chemical_melting_point ? #------------------------------------------------------------------------------ _cell_length_a 7.892(2) _cell_length_b 15.17(2) _cell_length_c 12.017(4) _cell_angle_alpha 90 _cell_angle_beta 99.496(8) _cell_angle_gamma 90 _cell_volume 1419.2200 _cell_formula_units_Z 4 _cell_measurement_temperature 123.2 _cell_measurement_reflns_used 0 _cell_measurement_theta_min 0.0 _cell_measurement_theta_max 0.0 #------------------------------------------------------------------------------ _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/a ' _symmetry_Int_Tables_number 14 _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2-x,1/2+y,-z -x,-y,-z 1/2+x,1/2-y,z #------------------------------------------------------------------------------ _exptl_crystal_description 'prismatic' _exptl_crystal_colour 'colorless' _exptl_crystal_size_max 0.500 _exptl_crystal_size_mid 0.400 _exptl_crystal_size_min 0.300 _exptl_crystal_density_diffrn 1.345 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 608.00 _exptl_absorpt_coefficient_mu 0.360 _exptl_absorpt_correction_type none _exptl_special_details ; ? ; #------------------------------------------------------------------------------ _diffrn_special_details ; ? ; _diffrn_ambient_temperature 123.2 _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'Rigaku rotating anode' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'Imaging Plate' _diffrn_measurement_device_type 'Rigaku RAXIS-IV' _diffrn_detector_area_resol_mean 0.010000 _diffrn_mesured_fraction_theta_max ? _diffrn_reflns_theta_full ? _diffrn_reflns_number 2824 _reflns_number_total 2824 _reflns_number_gt 2519 _reflns_observed_criterion >2.0sigma(I) _diffrn_reflns_av_R_equivalents 0.000 _diffrn_reflns_av_sigmaI/netI 0.013 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_theta_min 0.00 _diffrn_reflns_theta_max 0.00 _diffrn_reflns_reduction_process 'Lp corrections applied' loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_imag _atom_type_scat_source 'C' 'C' 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'H' 'H' 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; 'N' 'N' 0.006 0.003 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'S' 'S' 0.125 0.123 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #------------------------------------------------------------------------------ #data_MCP(6) loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_calc_flags _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group S(1) S 0.8344(2) -0.09394(9) 0.8393(1) 0.0249(3) Uani 1.00 d . . . S(2) S 0.3030(2) 0.12129(9) 0.5324(1) 0.0222(3) Uani 1.00 d . . . N(1) N 0.7216(6) 0.0609(3) 0.6295(4) 0.021(1) Uani 1.00 d . . . C(1) C 0.6429(7) -0.0929(4) 0.9077(5) 0.024(1) Uani 1.00 d . . . C(2) C 0.9116(7) 0.0217(4) 0.8495(4) 0.023(1) Uani 1.00 d . . . C(3) C 0.7767(6) 0.0910(3) 0.8321(4) 0.018(1) Uani 1.00 d . . . C(4) C 0.7409(7) 0.1402(3) 0.9249(4) 0.019(1) Uani 1.00 d . . . C(5) C 0.6214(7) 0.2073(3) 0.9113(4) 0.022(1) Uani 1.00 d . . . C(6) C 0.5351(7) 0.2264(3) 0.8033(4) 0.020(1) Uani 1.00 d . . . C(7) C 0.5651(6) 0.1789(3) 0.7088(4) 0.018(1) Uani 1.00 d . . . C(8) C 0.6843(6) 0.1109(3) 0.7226(4) 0.016(1) Uani 1.00 d . . . C(9) C 0.4627(7) 0.2029(3) 0.5947(4) 0.023(1) Uani 1.00 d . . . C(10) C 0.2006(7) 0.0839(4) 0.6522(4) 0.022(1) Uani 1.00 d . . . C(11) C 0.2664(7) -0.0044(3) 0.6969(4) 0.021(1) Uani 1.00 d . . . C(12) C 0.1992(7) -0.0815(4) 0.6448(4) 0.024(1) Uani 1.00 d . . . C(13) C 0.2714(8) -0.1634(4) 0.6814(5) 0.028(1) Uani 1.00 d . . . C(14) C 0.4132(8) -0.1669(3) 0.7681(4) 0.026(1) Uani 1.00 d . . . C(15) C 0.4795(7) -0.0893(3) 0.8227(4) 0.020(1) Uani 1.00 d . . . C(16) C 0.4018(6) -0.0099(3) 0.7888(4) 0.018(1) Uani 1.00 d . . . H(1) H 0.656(7) -0.049(4) 0.959(5) 0.01(1) Uiso 1.00 calc . . . H(2) H 0.646(6) -0.147(3) 0.957(4) 0.00(1) Uiso 1.00 calc . . . H(3) H 0.982(8) 0.028(4) 0.786(5) 0.03(2) Uiso 1.00 calc . . . H(4) H 0.992(7) 0.038(4) 0.928(4) 0.02(1) Uiso 1.00 calc . . . H(5) H 0.811(8) 0.139(4) 1.003(5) 0.03(2) Uiso 1.00 calc . . . H(6) H 0.592(6) 0.242(3) 0.981(4) 0.01(1) Uiso 1.00 calc . . . H(7) H 0.451(7) 0.256(3) 0.799(4) 0.00(1) Uiso 1.00 calc . . . H(8) H 0.53(1) 0.235(6) 0.528(8) 0.09(3) Uiso 1.00 calc . . . H(9) H 0.393(7) 0.257(3) 0.600(4) 0.01(1) Uiso 1.00 calc . . . H(10) H 0.210(7) 0.134(4) 0.702(4) 0.01(1) Uiso 1.00 calc . . . H(11) H 0.081(8) 0.072(4) 0.618(4) 0.02(1) Uiso 1.00 calc . . . H(12) H 0.082(8) -0.065(4) 0.576(5) 0.02(1) Uiso 1.00 calc . . . H(13) H 0.24(1) -0.235(5) 0.647(6) 0.06(2) Uiso 1.00 calc . . . H(14) H 0.457(7) -0.233(4) 0.791(5) 0.02(1) Uiso 1.00 calc . . . H(15) H 0.442(6) 0.050(3) 0.828(4) 0.01(1) Uiso 1.00 calc . . . H(16) H 0.638(8) 0.053(4) 0.569(5) 0.03(2) Uiso 1.00 calc . . . H(17) H 0.73(1) 0.007(6) 0.646(6) 0.05(2) Uiso 1.00 calc . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 S(1) 0.0217(7) 0.0211(6) 0.0324(7) 0.0044(5) 0.0058(5) 0.0024(5) S(2) 0.0246(7) 0.0234(6) 0.0177(6) -0.0024(5) 0.0003(4) 0.0009(5) N(1) 0.024(3) 0.020(2) 0.019(2) 0.003(2) 0.005(2) -0.004(2) C(1) 0.020(3) 0.027(3) 0.025(3) -0.001(2) 0.004(2) 0.008(2) C(2) 0.017(3) 0.027(3) 0.025(3) -0.003(2) 0.005(2) 0.005(2) C(3) 0.016(3) 0.022(2) 0.015(2) -0.004(2) 0.002(2) 0.001(2) C(4) 0.021(3) 0.020(2) 0.015(2) -0.005(2) 0.003(2) 0.000(2) C(5) 0.021(3) 0.026(3) 0.021(2) -0.004(2) 0.007(2) -0.007(2) C(6) 0.017(3) 0.016(2) 0.028(3) 0.002(2) 0.004(2) -0.005(2) C(7) 0.020(3) 0.016(2) 0.019(2) -0.002(2) 0.004(2) 0.000(2) C(8) 0.015(3) 0.018(2) 0.015(2) -0.002(2) 0.006(2) 0.000(2) C(9) 0.023(3) 0.022(3) 0.023(2) -0.001(2) 0.001(2) 0.003(2) C(10) 0.015(3) 0.025(3) 0.025(3) 0.000(2) 0.001(2) 0.000(2) C(11) 0.015(3) 0.029(3) 0.018(2) -0.002(2) 0.004(2) 0.000(2) C(12) 0.022(3) 0.026(3) 0.023(2) -0.008(2) 0.002(2) -0.001(2) C(13) 0.035(3) 0.020(3) 0.030(3) -0.008(2) 0.006(2) -0.003(2) C(14) 0.037(3) 0.016(2) 0.026(3) -0.005(2) 0.012(2) 0.000(2) C(15) 0.022(3) 0.022(2) 0.018(2) -0.004(2) 0.006(2) 0.002(2) C(16) 0.015(3) 0.024(2) 0.017(2) -0.004(2) 0.006(2) -0.002(2) #------------------------------------------------------------------------------ loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag S(1) C(1) 1.836(5) 1_555 1_555 yes S(1) C(2) 1.855(6) 1_555 1_555 yes S(2) C(9) 1.836(6) 1_555 1_555 yes S(2) C(10) 1.852(5) 1_555 1_555 yes N(1) C(8) 1.421(6) 1_555 1_555 yes C(1) C(15) 1.509(7) 1_555 1_555 yes C(2) C(3) 1.486(7) 1_555 1_555 yes C(3) C(4) 1.409(7) 1_555 1_555 yes C(3) C(8) 1.427(6) 1_555 1_555 yes C(4) C(5) 1.379(7) 1_555 1_555 yes C(5) C(6) 1.393(7) 1_555 1_555 yes C(6) C(7) 1.398(7) 1_555 1_555 yes C(7) C(8) 1.388(7) 1_555 1_555 yes C(7) C(9) 1.516(7) 1_555 1_555 yes C(10) C(11) 1.503(7) 1_555 1_555 yes C(11) C(12) 1.390(7) 1_555 1_555 yes C(11) C(16) 1.407(7) 1_555 1_555 yes C(12) C(13) 1.406(8) 1_555 1_555 yes C(13) C(14) 1.398(8) 1_555 1_555 yes C(14) C(15) 1.407(7) 1_555 1_555 yes C(15) C(16) 1.381(7) 1_555 1_555 yes #------------------------------------------------------------------------------ loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C(1) S(1) C(2) 104.3(2) 1_555 1_555 1_555 yes C(9) S(2) C(10) 104.4(2) 1_555 1_555 1_555 yes C(8) N(1) H(16) 119(3) 1_555 1_555 1_555 no C(8) N(1) H(17) 111(5) 1_555 1_555 1_555 no H(16) N(1) H(17) 94(6) 1_555 1_555 1_555 no S(1) C(1) C(15) 111.8(4) 1_555 1_555 1_555 yes S(1) C(1) H(1) 107(3) 1_555 1_555 1_555 no S(1) C(1) H(2) 108(2) 1_555 1_555 1_555 no C(15) C(1) H(1) 115(3) 1_555 1_555 1_555 no C(15) C(1) H(2) 111(2) 1_555 1_555 1_555 no H(1) C(1) H(2) 102(4) 1_555 1_555 1_555 no S(1) C(2) C(3) 116.1(4) 1_555 1_555 1_555 yes S(1) C(2) H(3) 104(3) 1_555 1_555 1_555 no S(1) C(2) H(4) 114(2) 1_555 1_555 1_555 no C(3) C(2) H(3) 107(3) 1_555 1_555 1_555 no C(3) C(2) H(4) 105(2) 1_555 1_555 1_555 no H(3) C(2) H(4) 108(4) 1_555 1_555 1_555 no C(2) C(3) C(4) 119.7(4) 1_555 1_555 1_555 yes C(2) C(3) C(8) 121.6(4) 1_555 1_555 1_555 yes C(4) C(3) C(8) 118.6(4) 1_555 1_555 1_555 yes C(3) C(4) C(5) 121.4(4) 1_555 1_555 1_555 yes C(3) C(4) H(5) 124(3) 1_555 1_555 1_555 no C(5) C(4) H(5) 112(3) 1_555 1_555 1_555 no C(4) C(5) C(6) 118.9(4) 1_555 1_555 1_555 yes C(4) C(5) H(6) 120(2) 1_555 1_555 1_555 no C(6) C(5) H(6) 120(2) 1_555 1_555 1_555 no C(5) C(6) C(7) 121.8(5) 1_555 1_555 1_555 yes C(5) C(6) H(7) 117(3) 1_555 1_555 1_555 no C(7) C(6) H(7) 118(3) 1_555 1_555 1_555 no C(6) C(7) C(8) 119.3(4) 1_555 1_555 1_555 yes C(6) C(7) C(9) 118.3(5) 1_555 1_555 1_555 yes C(8) C(7) C(9) 122.5(4) 1_555 1_555 1_555 yes N(1) C(8) C(3) 118.2(4) 1_555 1_555 1_555 yes N(1) C(8) C(7) 121.8(4) 1_555 1_555 1_555 yes C(3) C(8) C(7) 120.0(4) 1_555 1_555 1_555 yes S(2) C(9) C(7) 115.7(4) 1_555 1_555 1_555 yes S(2) C(9) H(8) 111(4) 1_555 1_555 1_555 no S(2) C(9) H(9) 103(2) 1_555 1_555 1_555 no C(7) C(9) H(8) 119(4) 1_555 1_555 1_555 no C(7) C(9) H(9) 111(2) 1_555 1_555 1_555 no H(8) C(9) H(9) 90(5) 1_555 1_555 1_555 no S(2) C(10) C(11) 112.4(4) 1_555 1_555 1_555 yes S(2) C(10) H(10) 103(3) 1_555 1_555 1_555 no S(2) C(10) H(11) 103(3) 1_555 1_555 1_555 no C(11) C(10) H(10) 119(3) 1_555 1_555 1_555 no C(11) C(10) H(11) 104(3) 1_555 1_555 1_555 no H(10) C(10) H(11) 111(4) 1_555 1_555 1_555 no C(10) C(11) C(12) 120.4(5) 1_555 1_555 1_555 yes C(10) C(11) C(16) 120.4(5) 1_555 1_555 1_555 yes C(12) C(11) C(16) 119.1(5) 1_555 1_555 1_555 yes C(11) C(12) C(13) 119.9(5) 1_555 1_555 1_555 yes C(11) C(12) H(12) 110(2) 1_555 1_555 1_555 no C(13) C(12) H(12) 130(2) 1_555 1_555 1_555 no C(12) C(13) C(14) 120.0(5) 1_555 1_555 1_555 yes C(12) C(13) H(13) 130(3) 1_555 1_555 1_555 no C(14) C(13) H(13) 109(3) 1_555 1_555 1_555 no C(13) C(14) C(15) 120.4(5) 1_555 1_555 1_555 yes C(13) C(14) H(14) 114(2) 1_555 1_555 1_555 no C(15) C(14) H(14) 125(3) 1_555 1_555 1_555 no C(1) C(15) C(14) 119.7(5) 1_555 1_555 1_555 yes C(1) C(15) C(16) 121.3(5) 1_555 1_555 1_555 yes C(14) C(15) C(16) 118.6(5) 1_555 1_555 1_555 yes C(11) C(16) C(15) 121.7(5) 1_555 1_555 1_555 yes C(11) C(16) H(15) 115(2) 1_555 1_555 1_555 no C(15) C(16) H(15) 122(2) 1_555 1_555 1_555 no #------------------------------------------------------------------------------ loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag S(1) C(1) C(15) C(14) 80.7(5) 1_555 1_555 1_555 1_555 yes S(1) C(1) C(15) C(16) -93.0(5) 1_555 1_555 1_555 1_555 yes S(1) C(2) C(3) C(4) 107.1(5) 1_555 1_555 1_555 1_555 yes S(1) C(2) C(3) C(8) -74.5(5) 1_555 1_555 1_555 1_555 yes S(2) C(9) C(7) C(6) -110.4(5) 1_555 1_555 1_555 1_555 yes S(2) C(9) C(7) C(8) 68.5(6) 1_555 1_555 1_555 1_555 yes S(2) C(10) C(11) C(12) -82.7(5) 1_555 1_555 1_555 1_555 yes S(2) C(10) C(11) C(16) 94.5(5) 1_555 1_555 1_555 1_555 yes N(1) C(8) C(3) C(2) 1.5(7) 1_555 1_555 1_555 1_555 yes N(1) C(8) C(3) C(4) 179.9(4) 1_555 1_555 1_555 1_555 yes N(1) C(8) C(7) C(6) -179.3(4) 1_555 1_555 1_555 1_555 yes N(1) C(8) C(7) C(9) 1.8(7) 1_555 1_555 1_555 1_555 yes C(1) S(1) C(2) C(3) -39.1(4) 1_555 1_555 1_555 1_555 yes C(1) C(15) C(14) C(13) -173.9(5) 1_555 1_555 1_555 1_555 yes C(1) C(15) C(16) C(11) 169.4(4) 1_555 1_555 1_555 1_555 yes C(2) S(1) C(1) C(15) 99.8(4) 1_555 1_555 1_555 1_555 yes C(2) C(3) C(4) C(5) 177.5(5) 1_555 1_555 1_555 1_555 yes C(2) C(3) C(8) C(7) -176.9(4) 1_555 1_555 1_555 1_555 yes C(3) C(4) C(5) C(6) -0.1(7) 1_555 1_555 1_555 1_555 yes C(3) C(8) C(7) C(6) -0.9(7) 1_555 1_555 1_555 1_555 yes C(3) C(8) C(7) C(9) -179.8(4) 1_555 1_555 1_555 1_555 yes C(4) C(3) C(8) C(7) 1.5(7) 1_555 1_555 1_555 1_555 yes C(4) C(5) C(6) C(7) 0.7(8) 1_555 1_555 1_555 1_555 yes C(5) C(4) C(3) C(8) -1.0(7) 1_555 1_555 1_555 1_555 yes C(5) C(6) C(7) C(8) -0.1(8) 1_555 1_555 1_555 1_555 yes C(5) C(6) C(7) C(9) 178.8(5) 1_555 1_555 1_555 1_555 yes C(7) C(9) S(2) C(10) 42.1(4) 1_555 1_555 1_555 1_555 yes C(9) S(2) C(10) C(11) -102.0(4) 1_555 1_555 1_555 1_555 yes C(10) C(11) C(12) C(13) 174.7(5) 1_555 1_555 1_555 1_555 yes C(10) C(11) C(16) C(15) -171.6(5) 1_555 1_555 1_555 1_555 yes C(11) C(12) C(13) C(14) -1.6(8) 1_555 1_555 1_555 1_555 yes C(11) C(16) C(15) C(14) -4.3(7) 1_555 1_555 1_555 1_555 yes C(12) C(11) C(16) C(15) 5.7(7) 1_555 1_555 1_555 1_555 yes C(12) C(13) C(14) C(15) 2.9(8) 1_555 1_555 1_555 1_555 yes C(13) C(12) C(11) C(16) -2.6(8) 1_555 1_555 1_555 1_555 yes C(13) C(14) C(15) C(16) 0.0(8) 1_555 1_555 1_555 1_555 yes #------------------------------------------------------------------------------ #------------------------------------------------------------------------------ data_diaminodithia[3.3]MCP _database_code_CSD 112283 #------------------------------------------------------------------------------ _audit_creation_date 'Thu Dec 10 19:14:27 1998' _audit_creation_method 'from TEXRAY.INF file' _audit_update_record ? #------------------------------------------------------------------------------ _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction 'teXsan' _computing_structure_solution ? _computing_structure_refinement 'teXsan' _computing_publication_material 'teXsan' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _chemical_compound_source ? _chemical_name_common ? _chemical_formula_weight 302.45 _chemical_formula_analytical ? _chemical_formula_sum 'C16 H18 N2 S2 ' _chemical_formula_moiety 'C16 H18 N2 S2 ' _chemical_formula_structural ? _chemical_melting_point ? #------------------------------------------------------------------------------ _cell_length_a 25.166(8) _cell_length_b 25.166(8) _cell_length_c 9.246(7) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 5856.0898 _cell_formula_units_Z 16 _cell_measurement_temperature 93.2 _cell_measurement_reflns_used 0 _cell_measurement_theta_min 0.0 _cell_measurement_theta_max 0.0 #------------------------------------------------------------------------------ _symmetry_cell_setting tetragonal _symmetry_space_group_name_H-M 'I 41/a ' _symmetry_Int_Tables_number 88 _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,1/2-y,z 1/4+y,1/4-x,1/4+z -x,-y,-z x,1/2+y,-z 1/4-y,3/4+x,3/4+z 1/4+y,3/4-x,3/4-z 1/4-y,1/4+x,1/4-z 1/2+x,1/2+y,1/2+z 1/2-x,-y,1/2+z 3/4-y,1/4+x,1/4+z 3/4+y,3/4-x,3/4+z 1/2-x,1/2-y,1/2-z 1/2+x,y,1/2-z 3/4+y,1/4-x,1/4-z 3/4-y,3/4+x,3/4-z #------------------------------------------------------------------------------ _exptl_crystal_description 'prismatic' _exptl_crystal_colour 'colourless' _exptl_crystal_size_max 0.500 _exptl_crystal_size_mid 0.500 _exptl_crystal_size_min 0.400 _exptl_crystal_density_diffrn 1.372 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2560.00 _exptl_absorpt_coefficient_mu 0.355 _exptl_absorpt_correction_type none _exptl_special_details ; ? ; #------------------------------------------------------------------------------ _diffrn_special_details ; ? ; _diffrn_ambient_temperature 93.2 _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'Rigaku rotating anode' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'Imaging Plate' _diffrn_measurement_device_type 'Rigaku RAXIS-IV' _diffrn_detector_area_resol_mean 0.010000 _diffrn_mesured_fraction_theta_max ? _diffrn_reflns_theta_full ? _diffrn_reflns_number 3309 _reflns_number_total 3309 _reflns_number_gt 3021 _reflns_observed_criterion >2.0sigma(I) _diffrn_reflns_av_R_equivalents 0.000 _diffrn_reflns_av_sigmaI/netI 0.022 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 32 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 32 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_theta_min 0.00 _diffrn_reflns_theta_max 0.00 _diffrn_reflns_reduction_process 'Lp corrections applied' loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_imag _atom_type_scat_source 'C' 'C' 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'H' 'H' 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; 'N' 'N' 0.006 0.003 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'S' 'S' 0.125 0.123 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #------------------------------------------------------------------------------ #data_MCP7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_calc_flags _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group S(1) S 0.58054(2) 0.29055(2) 0.05512(6) 0.0188(1) Uani 1.00 d . . . S(2) S 0.63600(2) 0.39671(2) 0.57371(6) 0.0181(1) Uani 1.00 d . . . N(1) N 0.54943(7) 0.32642(7) 0.3935(2) 0.0149(4) Uani 1.00 d . . . N(2) N 0.67224(7) 0.33531(7) 0.2682(2) 0.0174(4) Uani 1.00 d . . . C(1) C 0.62429(9) 0.34136(9) -0.0231(3) 0.0202(5) Uani 1.00 d . . . C(2) C 0.51641(9) 0.32313(9) 0.0879(3) 0.0193(5) Uani 1.00 d . . . C(3) C 0.51771(8) 0.37329(8) 0.1779(2) 0.0150(5) Uani 1.00 d . . . C(4) C 0.49902(8) 0.42014(9) 0.1158(3) 0.0185(5) Uani 1.00 d . . . C(5) C 0.50254(8) 0.46823(8) 0.1895(3) 0.0188(5) Uani 1.00 d . . . C(6) C 0.52770(8) 0.46940(8) 0.3250(2) 0.0168(5) Uani 1.00 d . . . C(7) C 0.54583(8) 0.42317(8) 0.3919(2) 0.0135(5) Uani 1.00 d . . . C(8) C 0.53813(7) 0.37401(8) 0.3211(2) 0.0131(5) Uani 1.00 d . . . C(9) C 0.57147(8) 0.42838(9) 0.5408(2) 0.0173(5) Uani 1.00 d . . . C(10) C 0.68375(9) 0.42942(9) 0.4513(3) 0.0203(5) Uani 1.00 d . . . C(11) C 0.66806(8) 0.43137(8) 0.2924(2) 0.0153(5) Uani 1.00 d . . . C(12) C 0.66155(8) 0.48059(8) 0.2266(3) 0.0178(5) Uani 1.00 d . . . C(13) C 0.64315(9) 0.48541(8) 0.0840(3) 0.0199(5) Uani 1.00 d . . . C(14) C 0.62971(8) 0.43939(9) 0.0081(3) 0.0182(5) Uani 1.00 d . . . C(15) C 0.63706(8) 0.38926(8) 0.0693(2) 0.0148(5) Uani 1.00 d . . . C(16) C 0.65850(8) 0.38478(8) 0.2109(2) 0.0141(5) Uani 1.00 d . . . H(1) H 0.608(1) 0.353(1) -0.120(3) 0.028(7) Uiso 1.00 calc . . . H(2) H 0.658(1) 0.319(1) -0.041(3) 0.028(7) Uiso 1.00 calc . . . H(3) H 0.4997(10) 0.3298(10) -0.009(3) 0.020(6) Uiso 1.00 calc . . . H(4) H 0.496(1) 0.293(1) 0.136(3) 0.032(8) Uiso 1.00 calc . . . H(5) H 0.482(1) 0.420(1) 0.011(3) 0.034(8) Uiso 1.00 calc . . . H(6) H 0.489(1) 0.502(1) 0.144(3) 0.023(7) Uiso 1.00 calc . . . H(7) H 0.5335(10) 0.504(1) 0.376(3) 0.021(6) Uiso 1.00 calc . . . H(8) H 0.576(1) 0.330(1) 0.460(3) 0.036(8) Uiso 1.00 calc . . . H(9) H 0.554(1) 0.298(1) 0.337(3) 0.022(7) Uiso 1.00 calc . . . H(10) H 0.576(1) 0.468(1) 0.566(3) 0.028(7) Uiso 1.00 calc . . . H(11) H 0.549(1) 0.410(1) 0.617(3) 0.023(7) Uiso 1.00 calc . . . H(12) H 0.692(1) 0.468(1) 0.489(3) 0.031(7) Uiso 1.00 calc . . . H(13) H 0.718(1) 0.408(1) 0.469(3) 0.033(8) Uiso 1.00 calc . . . H(14) H 0.671(1) 0.511(1) 0.285(3) 0.027(7) Uiso 1.00 calc . . . H(15) H 0.638(1) 0.524(1) 0.037(3) 0.028(7) Uiso 1.00 calc . . . H(16) H 0.614(1) 0.441(1) -0.095(4) 0.042(9) Uiso 1.00 calc . . . H(17) H 0.652(1) 0.310(1) 0.233(3) 0.036(8) Uiso 1.00 calc . . . H(18) H 0.674(1) 0.334(1) 0.370(4) 0.045(9) Uiso 1.00 calc . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 S(1) 0.0244(3) 0.0118(2) 0.0202(3) -0.0051(2) 0.0062(2) -0.0038(2) S(2) 0.0156(2) 0.0228(3) 0.0159(3) 0.0012(2) -0.0015(2) 0.0005(2) N(1) 0.0165(8) 0.0104(8) 0.0178(9) 0.0012(6) 0.0003(7) -0.0014(7) N(2) 0.0182(9) 0.0128(8) 0.0211(10) 0.0031(7) 0.0018(7) 0.0018(7) C(1) 0.024(1) 0.018(1) 0.019(1) -0.0064(8) 0.0056(9) -0.0016(9) C(2) 0.019(1) 0.018(1) 0.020(1) -0.0070(8) -0.0006(9) -0.0036(9) C(3) 0.0121(9) 0.0157(9) 0.0172(10) -0.0038(7) -0.0004(8) -0.0013(8) C(4) 0.0138(9) 0.020(1) 0.021(1) -0.0026(8) -0.0019(8) 0.0043(9) C(5) 0.0144(10) 0.0153(10) 0.027(1) 0.0006(8) 0.0000(9) 0.0056(9) C(6) 0.0130(9) 0.0122(9) 0.025(1) -0.0003(7) 0.0030(8) -0.0012(8) C(7) 0.0087(8) 0.0137(9) 0.018(1) -0.0010(7) 0.0011(7) -0.0019(8) C(8) 0.0095(8) 0.0130(9) 0.0167(10) -0.0008(7) 0.0023(7) -0.0002(8) C(9) 0.0139(9) 0.020(1) 0.018(1) 0.0000(8) 0.0014(8) -0.0045(8) C(10) 0.0136(10) 0.026(1) 0.021(1) -0.0030(8) -0.0003(8) -0.0044(9) C(11) 0.0103(9) 0.0165(10) 0.019(1) -0.0012(7) 0.0037(8) -0.0029(8) C(12) 0.0160(10) 0.0112(9) 0.026(1) -0.0009(8) 0.0060(9) -0.0032(8) C(13) 0.019(1) 0.0121(9) 0.029(1) 0.0032(8) 0.0052(9) 0.0028(9) C(14) 0.0154(10) 0.019(1) 0.021(1) -0.0009(8) 0.0031(8) 0.0028(8) C(15) 0.0146(9) 0.0126(9) 0.0172(10) -0.0018(7) 0.0039(8) -0.0011(8) C(16) 0.0099(9) 0.0129(9) 0.019(1) 0.0013(7) 0.0049(8) 0.0006(8) #------------------------------------------------------------------------------ loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag S(1) C(1) 1.836(2) 1_555 1_555 yes S(1) C(2) 1.835(2) 1_555 1_555 yes S(2) C(9) 1.835(2) 1_555 1_555 yes S(2) C(10) 1.844(2) 1_555 1_555 yes N(1) C(8) 1.401(3) 1_555 1_555 yes N(2) C(16) 1.397(3) 1_555 1_555 yes C(1) C(15) 1.512(3) 1_555 1_555 yes C(2) C(3) 1.512(3) 1_555 1_555 yes C(3) C(4) 1.393(3) 1_555 1_555 yes C(3) C(8) 1.421(3) 1_555 1_555 yes C(4) C(5) 1.392(3) 1_555 1_555 yes C(5) C(6) 1.404(3) 1_555 1_555 yes C(6) C(7) 1.395(3) 1_555 1_555 yes C(7) C(8) 1.413(3) 1_555 1_555 yes C(7) C(9) 1.526(3) 1_555 1_555 yes C(10) C(11) 1.522(3) 1_555 1_555 yes C(11) C(12) 1.390(3) 1_555 1_555 yes C(11) C(16) 1.414(3) 1_555 1_555 yes C(12) C(13) 1.402(3) 1_555 1_555 yes C(13) C(14) 1.396(3) 1_555 1_555 yes C(14) C(15) 1.395(3) 1_555 1_555 yes C(15) C(16) 1.421(3) 1_555 1_555 yes #------------------------------------------------------------------------------ loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C(1) S(1) C(2) 106.3(1) 1_555 1_555 1_555 yes C(9) S(2) C(10) 106.3(1) 1_555 1_555 1_555 yes C(8) N(1) H(8) 112(1) 1_555 1_555 1_555 no C(8) N(1) H(9) 115(1) 1_555 1_555 1_555 no H(8) N(1) H(9) 112(2) 1_555 1_555 1_555 no C(16) N(2) H(17) 111(1) 1_555 1_555 1_555 no C(16) N(2) H(18) 115(1) 1_555 1_555 1_555 no H(17) N(2) H(18) 111(2) 1_555 1_555 1_555 no S(1) C(1) C(15) 117.4(2) 1_555 1_555 1_555 yes S(1) C(1) H(1) 107(1) 1_555 1_555 1_555 no S(1) C(1) H(2) 100(1) 1_555 1_555 1_555 no C(15) C(1) H(1) 110(1) 1_555 1_555 1_555 no C(15) C(1) H(2) 109(1) 1_555 1_555 1_555 no H(1) C(1) H(2) 110(2) 1_555 1_555 1_555 no S(1) C(2) C(3) 116.4(1) 1_555 1_555 1_555 yes S(1) C(2) H(3) 107(1) 1_555 1_555 1_555 no S(1) C(2) H(4) 100(1) 1_555 1_555 1_555 no C(3) C(2) H(3) 111(1) 1_555 1_555 1_555 no C(3) C(2) H(4) 113(1) 1_555 1_555 1_555 no H(3) C(2) H(4) 107(2) 1_555 1_555 1_555 no C(2) C(3) C(4) 118.2(2) 1_555 1_555 1_555 yes C(2) C(3) C(8) 122.1(2) 1_555 1_555 1_555 yes C(4) C(3) C(8) 119.7(2) 1_555 1_555 1_555 yes C(3) C(4) C(5) 120.8(2) 1_555 1_555 1_555 yes C(3) C(4) H(5) 120(1) 1_555 1_555 1_555 no C(5) C(4) H(5) 118(1) 1_555 1_555 1_555 no C(4) C(5) C(6) 118.9(2) 1_555 1_555 1_555 yes C(4) C(5) H(6) 120(1) 1_555 1_555 1_555 no C(6) C(5) H(6) 120(1) 1_555 1_555 1_555 no C(5) C(6) C(7) 121.7(2) 1_555 1_555 1_555 yes C(5) C(6) H(7) 120(1) 1_555 1_555 1_555 no C(7) C(6) H(7) 118(1) 1_555 1_555 1_555 no C(6) C(7) C(8) 118.7(2) 1_555 1_555 1_555 yes C(6) C(7) C(9) 117.8(2) 1_555 1_555 1_555 yes C(8) C(7) C(9) 123.5(2) 1_555 1_555 1_555 yes N(1) C(8) C(3) 120.5(2) 1_555 1_555 1_555 yes N(1) C(8) C(7) 119.9(2) 1_555 1_555 1_555 yes C(3) C(8) C(7) 119.5(2) 1_555 1_555 1_555 yes S(2) C(9) C(7) 119.1(1) 1_555 1_555 1_555 yes S(2) C(9) H(10) 106(1) 1_555 1_555 1_555 no S(2) C(9) H(11) 100(1) 1_555 1_555 1_555 no C(7) C(9) H(10) 109(1) 1_555 1_555 1_555 no C(7) C(9) H(11) 110(1) 1_555 1_555 1_555 no H(10) C(9) H(11) 109(2) 1_555 1_555 1_555 no S(2) C(10) C(11) 116.0(1) 1_555 1_555 1_555 yes S(2) C(10) H(12) 109(1) 1_555 1_555 1_555 no S(2) C(10) H(13) 102(1) 1_555 1_555 1_555 no C(11) C(10) H(12) 109(1) 1_555 1_555 1_555 no C(11) C(10) H(13) 112(1) 1_555 1_555 1_555 no H(12) C(10) H(13) 105(2) 1_555 1_555 1_555 no C(10) C(11) C(12) 118.8(2) 1_555 1_555 1_555 yes C(10) C(11) C(16) 122.1(2) 1_555 1_555 1_555 yes C(12) C(11) C(16) 119.0(2) 1_555 1_555 1_555 yes C(11) C(12) C(13) 121.9(2) 1_555 1_555 1_555 yes C(11) C(12) H(14) 115(1) 1_555 1_555 1_555 no C(13) C(12) H(14) 122(1) 1_555 1_555 1_555 no C(12) C(13) C(14) 118.7(2) 1_555 1_555 1_555 yes C(12) C(13) H(15) 119(1) 1_555 1_555 1_555 no C(14) C(13) H(15) 121(1) 1_555 1_555 1_555 no C(13) C(14) C(15) 120.9(2) 1_555 1_555 1_555 yes C(13) C(14) H(16) 121(1) 1_555 1_555 1_555 no C(15) C(14) H(16) 117(1) 1_555 1_555 1_555 no C(1) C(15) C(14) 117.6(2) 1_555 1_555 1_555 yes C(1) C(15) C(16) 122.6(2) 1_555 1_555 1_555 yes C(14) C(15) C(16) 119.7(2) 1_555 1_555 1_555 yes N(2) C(16) C(11) 119.6(2) 1_555 1_555 1_555 yes N(2) C(16) C(15) 121.0(2) 1_555 1_555 1_555 yes C(11) C(16) C(15) 119.3(2) 1_555 1_555 1_555 yes #------------------------------------------------------------------------------ loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag S(1) C(1) C(15) C(14) -129.2(2) 1_555 1_555 1_555 1_555 yes S(1) C(1) C(15) C(16) 54.1(3) 1_555 1_555 1_555 1_555 yes S(1) C(2) C(3) C(4) 120.2(2) 1_555 1_555 1_555 1_555 yes S(1) C(2) C(3) C(8) -58.7(2) 1_555 1_555 1_555 1_555 yes S(2) C(9) C(7) C(6) -130.2(2) 1_555 1_555 1_555 1_555 yes S(2) C(9) C(7) C(8) 51.8(3) 1_555 1_555 1_555 1_555 yes S(2) C(10) C(11) C(12) 118.7(2) 1_555 1_555 1_555 1_555 yes S(2) C(10) C(11) C(16) -59.5(2) 1_555 1_555 1_555 1_555 yes N(1) C(8) C(3) C(2) -11.1(3) 1_555 1_555 1_555 1_555 yes N(1) C(8) C(3) C(4) 170.1(2) 1_555 1_555 1_555 1_555 yes N(1) C(8) C(7) C(6) -171.6(2) 1_555 1_555 1_555 1_555 yes N(1) C(8) C(7) C(9) 6.4(3) 1_555 1_555 1_555 1_555 yes N(2) C(16) C(11) C(10) -11.1(3) 1_555 1_555 1_555 1_555 yes N(2) C(16) C(11) C(12) 170.7(2) 1_555 1_555 1_555 1_555 yes N(2) C(16) C(15) C(1) 4.4(3) 1_555 1_555 1_555 1_555 yes N(2) C(16) C(15) C(14) -172.3(2) 1_555 1_555 1_555 1_555 yes C(1) S(1) C(2) C(3) -54.2(2) 1_555 1_555 1_555 1_555 yes C(1) C(15) C(14) C(13) -176.8(2) 1_555 1_555 1_555 1_555 yes C(1) C(15) C(16) C(11) -178.3(2) 1_555 1_555 1_555 1_555 yes C(2) S(1) C(1) C(15) 62.6(2) 1_555 1_555 1_555 1_555 yes C(2) C(3) C(4) C(5) -175.6(2) 1_555 1_555 1_555 1_555 yes C(2) C(3) C(8) C(7) 170.4(2) 1_555 1_555 1_555 1_555 yes C(3) C(4) C(5) C(6) 3.2(3) 1_555 1_555 1_555 1_555 yes C(3) C(8) C(7) C(6) 6.9(3) 1_555 1_555 1_555 1_555 yes C(3) C(8) C(7) C(9) -175.1(2) 1_555 1_555 1_555 1_555 yes C(4) C(3) C(8) C(7) -8.4(3) 1_555 1_555 1_555 1_555 yes C(4) C(5) C(6) C(7) -4.6(3) 1_555 1_555 1_555 1_555 yes C(5) C(4) C(3) C(8) 3.3(3) 1_555 1_555 1_555 1_555 yes C(5) C(6) C(7) C(8) -0.5(3) 1_555 1_555 1_555 1_555 yes C(5) C(6) C(7) C(9) -178.5(2) 1_555 1_555 1_555 1_555 yes C(7) C(9) S(2) C(10) 63.3(2) 1_555 1_555 1_555 1_555 yes C(9) S(2) C(10) C(11) -52.4(2) 1_555 1_555 1_555 1_555 yes C(10) C(11) C(12) C(13) -174.9(2) 1_555 1_555 1_555 1_555 yes C(10) C(11) C(16) C(15) 171.5(2) 1_555 1_555 1_555 1_555 yes C(11) C(12) C(13) C(14) 1.8(3) 1_555 1_555 1_555 1_555 yes C(11) C(16) C(15) C(14) 5.1(3) 1_555 1_555 1_555 1_555 yes C(12) C(11) C(16) C(15) -6.7(3) 1_555 1_555 1_555 1_555 yes C(12) C(13) C(14) C(15) -3.5(3) 1_555 1_555 1_555 1_555 yes C(13) C(12) C(11) C(16) 3.3(3) 1_555 1_555 1_555 1_555 yes C(13) C(14) C(15) C(16) 0.0(3) 1_555 1_555 1_555 1_555 yes #------------------------------------------------------------------------------ loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag S(1) N(1) 3.592(2) 1_555 15_555 ? N(1) N(1) 3.257(3) 1_555 15_555 ? N(1) N(1) 3.257(3) 1_555 16_545 ? N(1) C(3) 3.434(3) 1_555 15_555 ? N(1) C(8) 3.455(3) 1_555 15_555 ? N(1) C(2) 3.461(3) 1_555 15_555 ? N(2) C(7) 3.403(3) 1_555 15_555 ? N(2) C(6) 3.406(3) 1_555 15_555 ? N(2) C(6) 3.568(3) 1_555 11_644 ? C(12) C(15) 3.485(3) 1_555 4_565 ? C(12) C(14) 3.597(3) 1_555 4_565 ? C(12) C(16) 3.597(3) 1_555 4_565 ? #------------------------------------------------------------------------------ data_Aminonitrodithia[3.3]MCPred _database_code_CSD 116596 #------------------------------------------------------------------------------ _audit_creation_date 'Mon Mar 15 07:50:41 1999' _audit_creation_method 'from TEXRAY.INF file' _audit_update_record ? #------------------------------------------------------------------------------ _computing_data_collection 'Rigaku/AFC Diffractometer Control' _computing_cell_refinement 'Rigaku/AFC Diffractometer Control' _computing_data_reduction 'teXsan' _computing_structure_solution 'DIRDIF92 (PATTY)' _computing_structure_refinement 'teXsan' _computing_publication_material 'teXsan' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _chemical_compound_source ? _chemical_name_common ? _chemical_formula_weight 332.43 _chemical_formula_analytical 'C16 H16 N2 O2 S2 ' _chemical_formula_sum 'C16 H16 N2 O2 S2 ' _chemical_formula_moiety 'C16 H16 N2 O2 S2 ' _chemical_formula_structural ? _chemical_melting_point ? #------------------------------------------------------------------------------ _cell_length_a 13.201(2) _cell_length_b 12.276(2) _cell_length_c 19.352(1) _cell_angle_alpha 90 _cell_angle_beta 107.004(8) _cell_angle_gamma 90 _cell_volume 2998.9(6) _cell_formula_units_Z 8 _cell_measurement_temperature 293.2 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 27.9 _cell_measurement_theta_max 28.5 #------------------------------------------------------------------------------ _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c ' _symmetry_Int_Tables_number 15 _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,y,1/2-z -x,-y,-z x,-y,1/2+z 1/2+x,1/2+y,z 1/2-x,1/2+y,1/2-z 1/2-x,1/2-y,-z 1/2+x,1/2-y,1/2+z #------------------------------------------------------------------------------ _exptl_crystal_description 'prismatic' _exptl_crystal_colour 'red' _exptl_crystal_size_max 0.400 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.200 _exptl_crystal_density_diffrn 1.472 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1392.00 _exptl_absorpt_coefficient_mu 3.292 _exptl_absorpt_correction_type refdelf _exptl_absorpt_process_details '(Walker & Stuart, 1983)' _exptl_absorpt_correction_T_min 0.711 _exptl_absorpt_correction_T_max 1.000 _exptl_special_details ; ? ; #------------------------------------------------------------------------------ _diffrn_special_details ; ? ; _diffrn_ambient_temperature 293.2 _diffrn_radiation_wavelength 1.5418 _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_source 'Rigaku rotating anode' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'scintillation counter' _diffrn_measurement_device_type 'Rigaku AFC7R' _diffrn_measurement_method \w-2\q _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% 6.38 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 0 0 4 0 2 4 -2 2 4 _diffrn_reflns_number 2337 _reflns_number_total 2230 _reflns_number_gt 2047 _reflns_threshold_expression >2.0sigma(I) _diffrn_reflns_av_R_equivalents 0.062 _diffrn_reflns_av_sigmaI/netI 0.035 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 2.39 _diffrn_reflns_theta_max 60.05 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_orient_matrix_UB_11 0.01949 _diffrn_orient_matrix_UB_12 0.07555 _diffrn_orient_matrix_UB_13 0.01845 _diffrn_orient_matrix_UB_21 -0.07673 _diffrn_orient_matrix_UB_22 0.01833 _diffrn_orient_matrix_UB_23 -0.00988 _diffrn_orient_matrix_UB_31 0.00270 _diffrn_orient_matrix_UB_32 -0.02434 _diffrn_orient_matrix_UB_33 0.04982 #------------------------------------------------------------------------------ loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.018 0.009 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'H' 'H' 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; 'N' 'N' 0.031 0.018 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'O' 'O' 0.049 0.032 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'S' 'S' 0.333 0.557 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #------------------------------------------------------------------------------ #data_MCP(8-I) #------------------------------------------------------------------------------ loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group S(1) S 0.15757(7) 0.08380(8) 0.02085(4) 0.0487(3) Uani 1.00 d . . . S(2) S 0.33196(7) 0.04199(8) -0.25686(5) 0.0525(3) Uani 1.00 d . . . O(1) O 0.1727(2) 0.2155(2) -0.1630(2) 0.0622(8) Uani 1.00 d . . . O(2) O 0.1038(2) 0.1591(2) -0.2726(1) 0.0593(8) Uani 1.00 d . . . N(1) N 0.1373(2) 0.1434(2) -0.2070(2) 0.0422(8) Uani 1.00 d . . . N(2) N 0.3956(3) 0.1403(3) -0.0955(2) 0.058(1) Uani 1.00 d . . . C(1) C 0.2941(3) 0.1012(4) 0.0198(2) 0.052(1) Uani 1.00 d . . . C(2) C 0.0748(3) 0.0995(3) -0.0724(2) 0.044(1) Uani 1.00 d . . . C(3) C 0.0928(2) 0.0131(3) -0.1228(2) 0.0344(8) Uani 1.00 d . . . C(4) C 0.0711(3) -0.0944(3) -0.1097(2) 0.0438(10) Uani 1.00 d . . . C(5) C 0.0912(3) -0.1789(3) -0.1494(2) 0.048(1) Uani 1.00 d . . . C(6) C 0.1385(3) -0.1586(3) -0.2029(2) 0.0460(10) Uani 1.00 d . . . C(7) C 0.1583(2) -0.0540(3) -0.2216(2) 0.0371(8) Uani 1.00 d . . . C(8) C 0.1307(2) 0.0308(2) -0.1820(2) 0.0323(8) Uani 1.00 d . . . C(9) C 0.2129(3) -0.0401(4) -0.2794(2) 0.052(1) Uani 1.00 d . . . C(10) C 0.4268(3) -0.0337(4) -0.1848(2) 0.056(1) Uani 1.00 d . . . C(11) C 0.3967(2) -0.0531(3) -0.1172(2) 0.0417(9) Uani 1.00 d . . . C(12) C 0.3887(3) -0.1581(3) -0.0945(2) 0.047(1) Uani 1.00 d . . . C(13) C 0.3597(3) -0.1797(3) -0.0330(2) 0.053(1) Uani 1.00 d . . . C(14) C 0.3320(3) -0.0945(3) 0.0040(2) 0.049(1) Uani 1.00 d . . . C(15) C 0.3362(2) 0.0123(3) -0.0177(2) 0.0402(9) Uani 1.00 d . . . C(16) C 0.3756(2) 0.0345(3) -0.0762(2) 0.0392(9) Uani 1.00 d . . . H(1) H 0.334(3) 0.102(3) 0.075(2) 0.07(1) Uiso 1.00 calc . . . H(2) H 0.296(3) 0.167(3) 0.006(2) 0.06(1) Uiso 1.00 calc . . . H(3) H 0.000(3) 0.088(3) -0.067(2) 0.06(1) Uiso 1.00 calc . . . H(4) H 0.086(3) 0.173(3) -0.088(2) 0.047(10) Uiso 1.00 calc . . . H(5) H 0.040(3) -0.107(3) -0.073(2) 0.06(1) Uiso 1.00 calc . . . H(6) H 0.077(3) -0.250(3) -0.137(2) 0.050(10) Uiso 1.00 calc . . . H(7) H 0.160(3) -0.214(3) -0.228(2) 0.06(1) Uiso 1.00 calc . . . H(8) H 0.172(3) 0.003(4) -0.324(2) 0.08(1) Uiso 1.00 calc . . . H(9) H 0.227(3) -0.112(4) -0.296(2) 0.07(1) Uiso 1.00 calc . . . H(10) H 0.491(4) 0.016(4) -0.177(3) 0.10(2) Uiso 1.00 calc . . . H(11) H 0.443(3) -0.103(4) -0.204(2) 0.08(1) Uiso 1.00 calc . . . H(12) H 0.400(3) -0.219(3) -0.124(2) 0.053(10) Uiso 1.00 calc . . . H(13) H 0.354(3) -0.249(4) -0.017(2) 0.07(1) Uiso 1.00 calc . . . H(14) H 0.308(3) -0.106(3) 0.047(2) 0.07(1) Uiso 1.00 calc . . . H(15) H 0.374(4) 0.192(4) -0.080(3) 0.08(2) Uiso 1.00 calc . . . H(16) H 0.370(5) 0.152(5) -0.151(3) 0.13(2) Uiso 1.00 calc . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 S(1) 0.0545(5) 0.0613(6) 0.0353(4) 0.0104(4) 0.0208(4) -0.0012(4) S(2) 0.0553(6) 0.0589(6) 0.0545(5) 0.0029(4) 0.0333(4) 0.0093(4) O(1) 0.074(2) 0.041(1) 0.076(2) -0.015(1) 0.028(1) -0.012(1) O(2) 0.068(2) 0.061(2) 0.049(2) 0.002(1) 0.018(1) 0.023(1) N(1) 0.038(2) 0.039(2) 0.052(2) 0.000(1) 0.018(1) 0.005(1) N(2) 0.058(2) 0.042(2) 0.072(2) -0.008(2) 0.018(2) -0.008(2) C(1) 0.052(2) 0.052(2) 0.050(2) 0.002(2) 0.014(2) -0.013(2) C(2) 0.045(2) 0.049(2) 0.041(2) 0.013(2) 0.017(2) 0.004(2) C(3) 0.028(2) 0.042(2) 0.032(2) 0.006(1) 0.006(1) 0.005(1) C(4) 0.040(2) 0.051(2) 0.041(2) 0.001(2) 0.012(2) 0.011(2) C(5) 0.048(2) 0.035(2) 0.054(2) -0.006(2) 0.004(2) 0.007(2) C(6) 0.048(2) 0.036(2) 0.047(2) 0.003(2) 0.005(2) -0.008(2) C(7) 0.034(2) 0.041(2) 0.033(2) 0.000(1) 0.004(1) -0.006(1) C(8) 0.028(2) 0.034(2) 0.034(2) -0.001(1) 0.006(1) 0.003(1) C(9) 0.060(2) 0.059(2) 0.041(2) 0.001(2) 0.023(2) -0.007(2) C(10) 0.044(2) 0.065(3) 0.064(2) 0.010(2) 0.026(2) -0.001(2) C(11) 0.028(2) 0.048(2) 0.047(2) 0.008(1) 0.009(1) -0.002(2) C(12) 0.045(2) 0.042(2) 0.049(2) 0.015(2) 0.007(2) -0.004(2) C(13) 0.058(2) 0.040(2) 0.055(2) 0.013(2) 0.007(2) 0.009(2) C(14) 0.047(2) 0.054(2) 0.042(2) 0.008(2) 0.008(2) 0.005(2) C(15) 0.031(2) 0.042(2) 0.042(2) 0.004(1) 0.002(1) -0.006(1) C(16) 0.026(2) 0.040(2) 0.047(2) 0.001(1) 0.004(1) -0.004(1) #------------------------------------------------------------------------------ loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag S(1) C(1) 1.821(4) 1_555 1_555 yes S(1) C(2) 1.826(3) 1_555 1_555 yes S(2) C(9) 1.809(4) 1_555 1_555 yes S(2) C(10) 1.832(4) 1_555 1_555 yes O(1) N(1) 1.222(4) 1_555 1_555 yes O(2) N(1) 1.231(3) 1_555 1_555 yes N(1) C(8) 1.475(4) 1_555 1_555 yes N(2) C(16) 1.397(5) 1_555 1_555 yes N(2) H(15) 0.80(5) 1_555 1_555 no N(2) H(16) 1.04(6) 1_555 1_555 no C(1) C(15) 1.505(5) 1_555 1_555 yes C(1) H(1) 1.04(4) 1_555 1_555 no C(1) H(2) 0.85(4) 1_555 1_555 no C(2) C(3) 1.506(4) 1_555 1_555 yes C(2) H(3) 1.04(4) 1_555 1_555 no C(2) H(4) 0.97(4) 1_555 1_555 no C(3) C(4) 1.390(5) 1_555 1_555 yes C(3) C(8) 1.394(4) 1_555 1_555 yes C(4) C(5) 1.363(5) 1_555 1_555 yes C(4) H(5) 0.94(4) 1_555 1_555 no C(5) C(6) 1.378(5) 1_555 1_555 yes C(5) H(6) 0.93(4) 1_555 1_555 no C(6) C(7) 1.379(5) 1_555 1_555 yes C(6) H(7) 0.93(4) 1_555 1_555 no C(7) C(8) 1.403(4) 1_555 1_555 yes C(7) C(9) 1.508(5) 1_555 1_555 yes C(9) H(8) 1.02(4) 1_555 1_555 no C(9) H(9) 0.98(4) 1_555 1_555 no C(10) C(11) 1.493(5) 1_555 1_555 yes C(10) H(10) 1.02(5) 1_555 1_555 no C(10) H(11) 0.98(5) 1_555 1_555 no C(11) C(12) 1.377(5) 1_555 1_555 yes C(11) C(16) 1.411(4) 1_555 1_555 yes C(12) C(13) 1.379(5) 1_555 1_555 yes C(12) H(12) 0.98(4) 1_555 1_555 no C(13) C(14) 1.376(5) 1_555 1_555 yes C(13) H(13) 0.92(4) 1_555 1_555 no C(14) C(15) 1.382(5) 1_555 1_555 yes C(14) H(14) 0.97(4) 1_555 1_555 no C(15) C(16) 1.404(5) 1_555 1_555 yes #------------------------------------------------------------------------------ loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C(1) S(1) C(2) 106.5(2) 1_555 1_555 1_555 yes C(9) S(2) C(10) 104.7(2) 1_555 1_555 1_555 yes O(1) N(1) O(2) 123.6(3) 1_555 1_555 1_555 yes O(1) N(1) C(8) 119.8(3) 1_555 1_555 1_555 yes O(2) N(1) C(8) 116.6(3) 1_555 1_555 1_555 yes C(16) N(2) H(15) 121(3) 1_555 1_555 1_555 no C(16) N(2) H(16) 111(3) 1_555 1_555 1_555 no H(15) N(2) H(16) 103(4) 1_555 1_555 1_555 no S(1) C(1) C(15) 115.3(3) 1_555 1_555 1_555 yes S(1) C(1) H(1) 100(2) 1_555 1_555 1_555 no S(1) C(1) H(2) 103(2) 1_555 1_555 1_555 no C(15) C(1) H(1) 111(2) 1_555 1_555 1_555 no C(15) C(1) H(2) 118(2) 1_555 1_555 1_555 no H(1) C(1) H(2) 105(3) 1_555 1_555 1_555 no S(1) C(2) C(3) 113.8(2) 1_555 1_555 1_555 yes S(1) C(2) H(3) 101(2) 1_555 1_555 1_555 no S(1) C(2) H(4) 107(2) 1_555 1_555 1_555 no C(3) C(2) H(3) 107(2) 1_555 1_555 1_555 no C(3) C(2) H(4) 113(1) 1_555 1_555 1_555 no H(3) C(2) H(4) 113(2) 1_555 1_555 1_555 no C(2) C(3) C(4) 118.1(3) 1_555 1_555 1_555 yes C(2) C(3) C(8) 125.7(3) 1_555 1_555 1_555 yes C(4) C(3) C(8) 116.2(3) 1_555 1_555 1_555 yes C(3) C(4) C(5) 122.3(3) 1_555 1_555 1_555 yes C(3) C(4) H(5) 117(2) 1_555 1_555 1_555 no C(5) C(4) H(5) 120(2) 1_555 1_555 1_555 no C(4) C(5) C(6) 119.5(3) 1_555 1_555 1_555 yes C(4) C(5) H(6) 118(2) 1_555 1_555 1_555 no C(6) C(5) H(6) 121(2) 1_555 1_555 1_555 no C(5) C(6) C(7) 121.8(3) 1_555 1_555 1_555 yes C(5) C(6) H(7) 122(2) 1_555 1_555 1_555 no C(7) C(6) H(7) 115(2) 1_555 1_555 1_555 no C(6) C(7) C(8) 116.6(3) 1_555 1_555 1_555 yes C(6) C(7) C(9) 118.0(3) 1_555 1_555 1_555 yes C(8) C(7) C(9) 125.3(3) 1_555 1_555 1_555 yes N(1) C(8) C(3) 119.0(3) 1_555 1_555 1_555 yes N(1) C(8) C(7) 117.8(3) 1_555 1_555 1_555 yes C(3) C(8) C(7) 123.1(3) 1_555 1_555 1_555 yes S(2) C(9) C(7) 117.0(2) 1_555 1_555 1_555 yes S(2) C(9) H(8) 97(2) 1_555 1_555 1_555 no S(2) C(9) H(9) 110(2) 1_555 1_555 1_555 no C(7) C(9) H(8) 115(2) 1_555 1_555 1_555 no C(7) C(9) H(9) 108(2) 1_555 1_555 1_555 no H(8) C(9) H(9) 106(3) 1_555 1_555 1_555 no S(2) C(10) C(11) 116.8(2) 1_555 1_555 1_555 yes S(2) C(10) H(10) 99(2) 1_555 1_555 1_555 no S(2) C(10) H(11) 108(2) 1_555 1_555 1_555 no C(11) C(10) H(10) 112(2) 1_555 1_555 1_555 no C(11) C(10) H(11) 110(2) 1_555 1_555 1_555 no H(10) C(10) H(11) 107(3) 1_555 1_555 1_555 no C(10) C(11) C(12) 119.6(3) 1_555 1_555 1_555 yes C(10) C(11) C(16) 121.2(3) 1_555 1_555 1_555 yes C(12) C(11) C(16) 119.2(3) 1_555 1_555 1_555 yes C(11) C(12) C(13) 121.5(3) 1_555 1_555 1_555 yes C(11) C(12) H(12) 119(2) 1_555 1_555 1_555 no C(13) C(12) H(12) 119(2) 1_555 1_555 1_555 no C(12) C(13) C(14) 119.0(4) 1_555 1_555 1_555 yes C(12) C(13) H(13) 123(2) 1_555 1_555 1_555 no C(14) C(13) H(13) 117(2) 1_555 1_555 1_555 no C(13) C(14) C(15) 121.5(4) 1_555 1_555 1_555 yes C(13) C(14) H(14) 122(2) 1_555 1_555 1_555 no C(15) C(14) H(14) 116(2) 1_555 1_555 1_555 no C(1) C(15) C(14) 119.2(3) 1_555 1_555 1_555 yes C(1) C(15) C(16) 121.6(3) 1_555 1_555 1_555 yes C(14) C(15) C(16) 119.2(3) 1_555 1_555 1_555 yes N(2) C(16) C(11) 118.3(3) 1_555 1_555 1_555 yes N(2) C(16) C(15) 122.7(3) 1_555 1_555 1_555 yes C(11) C(16) C(15) 119.0(3) 1_555 1_555 1_555 yes #------------------------------------------------------------------------------ loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag S(1) C(1) C(15) C(14) -55.2(4) 1_555 1_555 1_555 1_555 yes S(1) C(1) C(15) C(16) 122.1(3) 1_555 1_555 1_555 1_555 yes S(1) C(2) C(3) C(4) 62.3(4) 1_555 1_555 1_555 1_555 yes S(1) C(2) C(3) C(8) -117.0(3) 1_555 1_555 1_555 1_555 yes S(2) C(9) C(7) C(6) -125.7(3) 1_555 1_555 1_555 1_555 yes S(2) C(9) C(7) C(8) 50.5(4) 1_555 1_555 1_555 1_555 yes S(2) C(10) C(11) C(12) 120.7(3) 1_555 1_555 1_555 1_555 yes S(2) C(10) C(11) C(16) -58.9(4) 1_555 1_555 1_555 1_555 yes O(1) N(1) C(8) C(3) 44.1(4) 1_555 1_555 1_555 1_555 yes O(1) N(1) C(8) C(7) -139.0(3) 1_555 1_555 1_555 1_555 yes O(2) N(1) C(8) C(3) -134.3(3) 1_555 1_555 1_555 1_555 yes O(2) N(1) C(8) C(7) 42.6(4) 1_555 1_555 1_555 1_555 yes N(1) C(8) C(3) C(2) -11.5(4) 1_555 1_555 1_555 1_555 yes N(1) C(8) C(3) C(4) 169.2(3) 1_555 1_555 1_555 1_555 yes N(1) C(8) C(7) C(6) -171.9(3) 1_555 1_555 1_555 1_555 yes N(1) C(8) C(7) C(9) 11.8(4) 1_555 1_555 1_555 1_555 yes N(2) C(16) C(11) C(10) -7.5(5) 1_555 1_555 1_555 1_555 yes N(2) C(16) C(11) C(12) 173.0(3) 1_555 1_555 1_555 1_555 yes N(2) C(16) C(15) C(1) 11.4(5) 1_555 1_555 1_555 1_555 yes N(2) C(16) C(15) C(14) -171.3(3) 1_555 1_555 1_555 1_555 yes C(1) S(1) C(2) C(3) 64.1(3) 1_555 1_555 1_555 1_555 yes C(1) C(15) C(14) C(13) 173.5(3) 1_555 1_555 1_555 1_555 yes C(1) C(15) C(16) C(11) -169.0(3) 1_555 1_555 1_555 1_555 yes C(2) S(1) C(1) C(15) -68.1(3) 1_555 1_555 1_555 1_555 yes C(2) C(3) C(4) C(5) -175.7(3) 1_555 1_555 1_555 1_555 yes C(2) C(3) C(8) C(7) 171.8(3) 1_555 1_555 1_555 1_555 yes C(3) C(4) C(5) C(6) 2.6(5) 1_555 1_555 1_555 1_555 yes C(3) C(8) C(7) C(6) 4.8(4) 1_555 1_555 1_555 1_555 yes C(3) C(8) C(7) C(9) -171.5(3) 1_555 1_555 1_555 1_555 yes C(4) C(3) C(8) C(7) -7.5(4) 1_555 1_555 1_555 1_555 yes C(4) C(5) C(6) C(7) -5.5(5) 1_555 1_555 1_555 1_555 yes C(5) C(4) C(3) C(8) 3.7(5) 1_555 1_555 1_555 1_555 yes C(5) C(6) C(7) C(8) 1.9(5) 1_555 1_555 1_555 1_555 yes C(5) C(6) C(7) C(9) 178.5(3) 1_555 1_555 1_555 1_555 yes C(7) C(9) S(2) C(10) 64.6(3) 1_555 1_555 1_555 1_555 yes C(9) S(2) C(10) C(11) -60.4(4) 1_555 1_555 1_555 1_555 yes C(10) C(11) C(12) C(13) -179.1(3) 1_555 1_555 1_555 1_555 yes C(10) C(11) C(16) C(15) 173.0(3) 1_555 1_555 1_555 1_555 yes C(11) C(12) C(13) C(14) 4.0(5) 1_555 1_555 1_555 1_555 yes C(11) C(16) C(15) C(14) 8.2(5) 1_555 1_555 1_555 1_555 yes C(12) C(11) C(16) C(15) -6.6(4) 1_555 1_555 1_555 1_555 yes C(12) C(13) C(14) C(15) -2.3(5) 1_555 1_555 1_555 1_555 yes C(13) C(12) C(11) C(16) 0.5(5) 1_555 1_555 1_555 1_555 yes C(13) C(14) C(15) C(16) -3.9(5) 1_555 1_555 1_555 1_555 yes #------------------------------------------------------------------------------ loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag S(1) H(15) 3.05(5) 1_555 7_555 ? S(1) H(5) 3.06(4) 1_555 3_555 ? S(1) H(8) 3.14(4) 1_555 4_555 ? S(1) H(2) 3.19(4) 1_555 7_555 ? S(1) H(3) 3.26(4) 1_555 3_555 ? S(1) H(9) 3.41(4) 1_555 4_555 ? S(2) H(10) 2.99(5) 1_555 2_654 ? S(2) H(7) 3.02(4) 1_555 6_554 ? O(1) H(9) 2.74(4) 1_555 6_554 ? O(1) H(1) 2.83(4) 1_555 7_555 ? O(1) H(2) 3.28(4) 1_555 7_555 ? O(1) H(11) 3.40(4) 1_555 6_554 ? O(1) C(1) 3.497(4) 1_555 7_555 ? O(1) O(2) 3.562(4) 1_555 2_554 ? O(1) H(7) 3.58(4) 1_555 6_554 ? O(2) H(11) 2.99(5) 1_555 6_554 ? O(2) N(1) 3.096(4) 1_555 2_554 ? O(2) H(4) 3.11(3) 1_555 2_554 ? O(2) O(2) 3.109(5) 1_555 2_554 ? O(2) H(3) 3.13(4) 1_555 2_554 ? O(2) C(2) 3.310(4) 1_555 2_554 ? O(2) C(3) 3.312(4) 1_555 2_554 ? O(2) C(8) 3.353(4) 1_555 2_554 ? O(2) C(12) 3.437(4) 1_555 6_554 ? O(2) H(7) 3.48(4) 1_555 6_554 ? O(2) H(9) 3.60(4) 1_555 6_554 ? N(1) H(9) 3.49(4) 1_555 6_554 ? N(1) N(1) 3.520(5) 1_555 2_554 ? N(1) H(11) 3.56(5) 1_555 6_554 ? N(1) H(12) 3.58(4) 1_555 6_554 ? N(2) H(6) 3.06(4) 1_555 5_555 ? N(2) C(13) 3.487(5) 1_555 3_655 ? N(2) C(14) 3.558(5) 1_555 3_655 ? N(2) H(5) 3.60(4) 1_555 5_555 ? C(1) H(2) 3.07(4) 1_555 7_555 ? C(1) H(4) 3.27(4) 1_555 7_555 ? C(2) H(12) 3.15(4) 1_555 5_455 ? C(2) H(2) 3.39(4) 1_555 7_555 ? C(2) H(8) 3.49(4) 1_555 2_554 ? C(2) H(5) 3.56(4) 1_555 3_555 ? C(3) H(8) 3.34(4) 1_555 2_554 ? C(4) H(13) 3.04(4) 1_555 7_545 ? C(4) H(8) 3.31(4) 1_555 2_554 ? C(5) H(13) 3.20(4) 1_555 7_545 ? C(5) H(14) 3.34(4) 1_555 7_545 ? C(5) H(7) 3.49(4) 1_555 2_554 ? C(5) C(6) 3.516(5) 1_555 2_554 ? C(5) H(16) 3.58(6) 1_555 5_445 ? C(6) C(6) 3.578(7) 1_555 2_554 ? C(10) H(11) 3.23(4) 1_555 2_654 ? C(10) H(10) 3.23(5) 1_555 2_654 ? C(10) H(1) 3.36(4) 1_555 3_655 ? C(11) H(1) 3.46(4) 1_555 3_655 ? C(12) H(4) 3.30(3) 1_555 5_545 ? C(12) H(3) 3.42(4) 1_555 5_545 ? C(13) H(6) 3.27(3) 1_555 7_545 ? C(13) H(5) 3.34(4) 1_555 7_545 ? C(13) H(13) 3.35(4) 1_555 7_545 ? C(13) H(14) 3.40(4) 1_555 7_545 ? C(13) H(15) 3.56(5) 1_555 3_655 ? C(13) H(3) 3.57(4) 1_555 5_545 ? C(14) H(6) 3.16(4) 1_555 7_545 ? C(14) H(13) 3.18(4) 1_555 7_545 ? H(1) H(10) 2.94(6) 1_555 3_655 ? H(1) H(4) 2.94(5) 1_555 7_555 ? H(1) H(9) 3.21(5) 1_555 4_555 ? H(1) H(11) 3.26(6) 1_555 3_655 ? H(1) H(2) 3.44(6) 1_555 7_555 ? H(1) H(8) 3.54(6) 1_555 4_555 ? H(2) H(4) 2.71(5) 1_555 7_555 ? H(2) H(15) 3.46(6) 1_555 7_555 ? H(3) H(12) 2.78(5) 1_555 5_455 ? H(3) H(8) 2.80(6) 1_555 2_554 ? H(3) H(5) 2.91(5) 1_555 3_555 ? H(3) H(13) 3.13(6) 1_555 5_455 ? H(3) H(3) 3.37(8) 1_555 3_555 ? H(4) H(12) 2.69(5) 1_555 5_455 ? H(4) H(15) 3.54(6) 1_555 7_555 ? H(5) H(13) 2.57(6) 1_555 7_545 ? H(5) H(8) 3.22(6) 1_555 2_554 ? H(5) H(15) 3.27(6) 1_555 5_445 ? H(6) H(14) 2.64(5) 1_555 7_545 ? H(6) H(13) 2.85(5) 1_555 7_545 ? H(6) H(16) 2.94(7) 1_555 5_445 ? H(6) H(10) 3.11(6) 1_555 5_445 ? H(6) H(15) 3.27(6) 1_555 5_445 ? H(6) H(7) 3.47(5) 1_555 2_554 ? H(7) H(16) 2.79(7) 1_555 6_544 ? H(9) H(16) 3.21(7) 1_555 6_544 ? H(9) H(15) 3.38(6) 1_555 6_544 ? H(10) H(10) 2.92(9) 1_555 2_654 ? H(10) H(11) 3.06(6) 1_555 2_654 ? H(10) H(14) 3.26(6) 1_555 3_655 ? H(11) H(11) 2.63(8) 1_555 2_654 ? H(13) H(14) 2.72(6) 1_555 7_545 ? H(13) H(13) 3.00(8) 1_555 7_545 ? #------------------------------------------------------------------------------ data_NO2-NH2[3.3]MCP _database_code_CSD 115886 #------------------------------------------------------------------------------ _audit_creation_date 'Tue Mar 2 21:08:22 1999' _audit_creation_method 'from TEXRAY.INF file' _audit_update_record ? #------------------------------------------------------------------------------ _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction 'teXsan' _computing_structure_solution SHELXS86 _computing_structure_refinement 'teXsan' _computing_publication_material 'teXsan' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _chemical_compound_source ? _chemical_name_common ? _chemical_formula_weight 332.43 _chemical_formula_analytical ? _chemical_formula_sum 'C16 H16 N2 O2 S2 ' _chemical_formula_moiety 'C16 H16 N2 O2 S2 ' _chemical_formula_structural ? _chemical_melting_point ? #------------------------------------------------------------------------------ _cell_length_a 14.345(6) _cell_length_b 20.103(6) _cell_length_c 10.291(8) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 2967.7600 _cell_formula_units_Z 8 _cell_measurement_temperature 113.2 _cell_measurement_reflns_used 0 _cell_measurement_theta_min 0.0 _cell_measurement_theta_max 0.0 #------------------------------------------------------------------------------ _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a ' _symmetry_Int_Tables_number 61 _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2+x,1/2-y,-z -x,1/2+y,1/2-z 1/2-x,-y,1/2+z -x,-y,-z 1/2-x,1/2+y,z x,1/2-y,1/2+z 1/2+x,y,1/2-z #------------------------------------------------------------------------------ _exptl_crystal_description 'yellow' _exptl_crystal_colour 'prism' _exptl_crystal_size_max 0.500 _exptl_crystal_size_mid 0.400 _exptl_crystal_size_min 0.400 _exptl_crystal_density_diffrn 1.488 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1392.00 _exptl_absorpt_coefficient_mu 0.367 _exptl_absorpt_correction_type none _exptl_special_details ; ? ; #------------------------------------------------------------------------------ _diffrn_special_details ; ? ; _diffrn_ambient_temperature 113.2 _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'Rigaku rotating anode' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'Imaging Plate' _diffrn_measurement_device_type 'Rigaku RAXIS-IV' _diffrn_detector_area_resol_mean 0.010000 _diffrn_mesured_fraction_theta_max ? _diffrn_reflns_theta_full ? _diffrn_reflns_number 3516 _reflns_number_total 3516 _reflns_number_gt 3114 _reflns_observed_criterion >3.0sigma(I) _diffrn_reflns_av_R_equivalents 0.000 _diffrn_reflns_av_sigmaI/netI 0.011 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_theta_min 0.00 _diffrn_reflns_theta_max 0.00 _diffrn_reflns_reduction_process 'Lp corrections applied' loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_imag _atom_type_scat_source 'C' 'C' 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'H' 'H' 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; 'N' 'N' 0.006 0.003 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'O' 'O' 0.011 0.006 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'S' 'S' 0.125 0.123 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #------------------------------------------------------------------------------ #data_MCP8-II loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_calc_flags _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group S(1) S 0.92492(4) 0.10988(3) 0.02920(5) 0.0194(1) Uani 1.00 d . . . S(2) S 0.53483(4) 0.19207(3) -0.24167(6) 0.0222(1) Uani 1.00 d . . . O(1) O 0.8381(1) 0.26862(9) 0.0472(2) 0.0249(4) Uani 1.00 d . . . O(2) O 0.7865(1) 0.24103(9) -0.1441(2) 0.0236(4) Uani 1.00 d . . . N(1) N 0.7854(1) 0.23633(9) -0.0251(2) 0.0174(4) Uani 1.00 d . . . N(2) N 0.8279(1) 0.1073(1) -0.2564(2) 0.0200(5) Uani 1.00 d . . . C(1) C 0.8763(2) 0.0303(1) -0.0286(2) 0.0216(6) Uani 1.00 d . . . C(2) C 0.8510(2) 0.1350(1) 0.1650(2) 0.0204(5) Uani 1.00 d . . . C(3) C 0.7493(2) 0.1477(1) 0.1336(2) 0.0161(5) Uani 1.00 d . . . C(4) C 0.6827(2) 0.1103(1) 0.1992(2) 0.0205(5) Uani 1.00 d . . . C(5) C 0.5880(2) 0.1171(1) 0.1712(2) 0.0226(6) Uani 1.00 d . . . C(6) C 0.5592(2) 0.1591(1) 0.0735(2) 0.0209(5) Uani 1.00 d . . . C(7) C 0.6235(1) 0.1967(1) 0.0007(2) 0.0176(5) Uani 1.00 d . . . C(8) C 0.7171(1) 0.1918(1) 0.0376(2) 0.0162(5) Uani 1.00 d . . . C(9) C 0.5863(2) 0.2396(1) -0.1078(2) 0.0222(6) Uani 1.00 d . . . C(10) C 0.6315(2) 0.1429(1) -0.3079(2) 0.0214(6) Uani 1.00 d . . . C(11) C 0.6618(2) 0.0851(1) -0.2213(2) 0.0171(5) Uani 1.00 d . . . C(12) C 0.5949(2) 0.0426(1) -0.1672(2) 0.0193(5) Uani 1.00 d . . . C(13) C 0.6184(2) -0.0049(1) -0.0753(2) 0.0203(5) Uani 1.00 d . . . C(14) C 0.7101(2) -0.0072(1) -0.0299(2) 0.0197(5) Uani 1.00 d . . . C(15) C 0.7788(2) 0.0331(1) -0.0837(2) 0.0163(5) Uani 1.00 d . . . C(16) C 0.7562(1) 0.0763(1) -0.1877(2) 0.0153(5) Uani 1.00 d . . . H(1) H 0.923(2) 0.017(2) -0.100(3) 0.038(9) Uiso 1.00 calc . . . H(2) H 0.879(2) -0.001(2) 0.051(3) 0.036(8) Uiso 1.00 calc . . . H(3) H 0.853(2) 0.100(1) 0.232(3) 0.027(7) Uiso 1.00 calc . . . H(4) H 0.885(2) 0.179(2) 0.196(3) 0.039(9) Uiso 1.00 calc . . . H(5) H 0.705(2) 0.077(1) 0.264(3) 0.030(8) Uiso 1.00 calc . . . H(6) H 0.541(2) 0.090(2) 0.221(3) 0.035(8) Uiso 1.00 calc . . . H(7) H 0.491(2) 0.165(1) 0.055(3) 0.024(7) Uiso 1.00 calc . . . H(8) H 0.529(2) 0.267(1) -0.082(3) 0.023(7) Uiso 1.00 calc . . . H(9) H 0.632(2) 0.270(1) -0.142(3) 0.022(7) Uiso 1.00 calc . . . H(10) H 0.606(2) 0.128(1) -0.394(3) 0.030(8) Uiso 1.00 calc . . . H(11) H 0.687(2) 0.174(1) -0.330(3) 0.019(7) Uiso 1.00 calc . . . H(12) H 0.530(2) 0.049(1) -0.185(3) 0.025(7) Uiso 1.00 calc . . . H(13) H 0.573(2) -0.033(2) -0.041(3) 0.042(9) Uiso 1.00 calc . . . H(14) H 0.726(2) -0.038(1) 0.047(3) 0.028(7) Uiso 1.00 calc . . . H(15) H 0.811(2) 0.141(2) -0.318(3) 0.038(9) Uiso 1.00 calc . . . H(16) H 0.875(2) 0.119(2) -0.198(3) 0.042(9) Uiso 1.00 calc . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 S(1) 0.0131(2) 0.0272(3) 0.0180(3) 0.0005(2) -0.0010(2) -0.0027(2) S(2) 0.0151(2) 0.0243(3) 0.0272(3) -0.0008(2) -0.0066(2) 0.0040(2) O(1) 0.0218(8) 0.0281(9) 0.0249(9) -0.0072(7) -0.0015(7) -0.0051(7) O(2) 0.0252(8) 0.0295(9) 0.0160(8) -0.0014(7) 0.0019(7) 0.0047(7) N(1) 0.0152(8) 0.0194(9) 0.0176(9) 0.0003(7) 0.0006(7) -0.0004(7) N(2) 0.0166(9) 0.0247(10) 0.0187(9) -0.0040(8) 0.0003(8) 0.0015(8) C(1) 0.020(1) 0.022(1) 0.022(1) 0.0039(9) -0.0027(9) -0.0015(9) C(2) 0.018(1) 0.028(1) 0.015(1) 0.0042(9) -0.0013(9) 0.0005(9) C(3) 0.0173(10) 0.020(1) 0.0113(9) 0.0025(8) 0.0007(8) -0.0029(8) C(4) 0.025(1) 0.021(1) 0.0153(10) 0.0010(9) 0.0026(9) 0.0012(9) C(5) 0.023(1) 0.023(1) 0.021(1) -0.0029(9) 0.0075(9) -0.0018(9) C(6) 0.0155(10) 0.022(1) 0.026(1) -0.0003(8) 0.0028(9) -0.0036(9) C(7) 0.0153(10) 0.018(1) 0.019(1) 0.0019(8) 0.0006(9) -0.0015(8) C(8) 0.0164(10) 0.0168(10) 0.0153(10) -0.0024(8) 0.0027(8) -0.0014(8) C(9) 0.018(1) 0.019(1) 0.030(1) 0.0011(9) -0.0047(9) 0.0024(10) C(10) 0.019(1) 0.029(1) 0.016(1) -0.0015(9) -0.0031(9) 0.0038(9) C(11) 0.018(1) 0.019(1) 0.0144(10) -0.0015(8) -0.0010(8) -0.0005(8) C(12) 0.015(1) 0.023(1) 0.020(1) -0.0025(8) 0.0008(9) -0.0022(9) C(13) 0.023(1) 0.019(1) 0.019(1) -0.0042(9) 0.0061(9) -0.0007(9) C(14) 0.025(1) 0.017(1) 0.017(1) 0.0009(9) 0.0024(9) 0.0000(8) C(15) 0.0176(10) 0.017(1) 0.0147(10) 0.0016(8) -0.0007(8) -0.0022(8) C(16) 0.0161(10) 0.0176(10) 0.0122(9) -0.0022(8) 0.0006(8) -0.0033(8) #------------------------------------------------------------------------------ loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag S(1) C(1) 1.843(3) 1_555 1_555 yes S(1) C(2) 1.826(2) 1_555 1_555 yes S(2) C(9) 1.832(3) 1_555 1_555 yes S(2) C(10) 1.834(3) 1_555 1_555 yes O(1) N(1) 1.244(2) 1_555 1_555 yes O(2) N(1) 1.228(2) 1_555 1_555 yes N(1) C(8) 1.476(3) 1_555 1_555 yes N(2) C(16) 1.395(3) 1_555 1_555 yes C(1) C(15) 1.510(3) 1_555 1_555 yes C(2) C(3) 1.516(3) 1_555 1_555 yes C(3) C(4) 1.390(3) 1_555 1_555 yes C(3) C(8) 1.406(3) 1_555 1_555 yes C(4) C(5) 1.395(3) 1_555 1_555 yes C(5) C(6) 1.377(3) 1_555 1_555 yes C(6) C(7) 1.409(3) 1_555 1_555 yes C(7) C(8) 1.398(3) 1_555 1_555 yes C(7) C(9) 1.508(3) 1_555 1_555 yes C(10) C(11) 1.528(3) 1_555 1_555 yes C(11) C(12) 1.400(3) 1_555 1_555 yes C(11) C(16) 1.410(3) 1_555 1_555 yes C(12) C(13) 1.386(3) 1_555 1_555 yes C(13) C(14) 1.396(3) 1_555 1_555 yes C(14) C(15) 1.391(3) 1_555 1_555 yes C(15) C(16) 1.416(3) 1_555 1_555 yes #------------------------------------------------------------------------------ loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C(1) S(1) C(2) 105.5(1) 1_555 1_555 1_555 yes C(9) S(2) C(10) 104.8(1) 1_555 1_555 1_555 yes O(1) N(1) O(2) 123.2(2) 1_555 1_555 1_555 yes O(1) N(1) C(8) 117.3(2) 1_555 1_555 1_555 yes O(2) N(1) C(8) 119.5(2) 1_555 1_555 1_555 yes C(16) N(2) H(15) 117(1) 1_555 1_555 1_555 no C(16) N(2) H(16) 108(1) 1_555 1_555 1_555 no H(15) N(2) H(16) 116(2) 1_555 1_555 1_555 no S(1) C(1) C(15) 116.0(2) 1_555 1_555 1_555 yes S(1) C(1) H(1) 102(1) 1_555 1_555 1_555 no S(1) C(1) H(2) 105(1) 1_555 1_555 1_555 no C(15) C(1) H(1) 110(1) 1_555 1_555 1_555 no C(15) C(1) H(2) 110(1) 1_555 1_555 1_555 no H(1) C(1) H(2) 112(2) 1_555 1_555 1_555 no S(1) C(2) C(3) 116.2(2) 1_555 1_555 1_555 yes S(1) C(2) H(3) 108(1) 1_555 1_555 1_555 no S(1) C(2) H(4) 101(1) 1_555 1_555 1_555 no C(3) C(2) H(3) 107(1) 1_555 1_555 1_555 no C(3) C(2) H(4) 111(1) 1_555 1_555 1_555 no H(3) C(2) H(4) 112(2) 1_555 1_555 1_555 no C(2) C(3) C(4) 117.9(2) 1_555 1_555 1_555 yes C(2) C(3) C(8) 124.9(2) 1_555 1_555 1_555 yes C(4) C(3) C(8) 117.1(2) 1_555 1_555 1_555 yes C(3) C(4) C(5) 121.0(2) 1_555 1_555 1_555 yes C(3) C(4) H(5) 117(1) 1_555 1_555 1_555 no C(5) C(4) H(5) 121(1) 1_555 1_555 1_555 no C(4) C(5) C(6) 120.2(2) 1_555 1_555 1_555 yes C(4) C(5) H(6) 119(1) 1_555 1_555 1_555 no C(6) C(5) H(6) 120(1) 1_555 1_555 1_555 no C(5) C(6) C(7) 121.4(2) 1_555 1_555 1_555 yes C(5) C(6) H(7) 120(1) 1_555 1_555 1_555 no C(7) C(6) H(7) 118(1) 1_555 1_555 1_555 no C(6) C(7) C(8) 116.5(2) 1_555 1_555 1_555 yes C(6) C(7) C(9) 117.9(2) 1_555 1_555 1_555 yes C(8) C(7) C(9) 125.6(2) 1_555 1_555 1_555 yes N(1) C(8) C(3) 118.2(2) 1_555 1_555 1_555 yes N(1) C(8) C(7) 118.4(2) 1_555 1_555 1_555 yes C(3) C(8) C(7) 123.4(2) 1_555 1_555 1_555 yes S(2) C(9) C(7) 113.7(2) 1_555 1_555 1_555 yes S(2) C(9) H(8) 98(1) 1_555 1_555 1_555 no S(2) C(9) H(9) 109(1) 1_555 1_555 1_555 no C(7) C(9) H(8) 113(1) 1_555 1_555 1_555 no C(7) C(9) H(9) 113(1) 1_555 1_555 1_555 no H(8) C(9) H(9) 107(2) 1_555 1_555 1_555 no S(2) C(10) C(11) 114.1(2) 1_555 1_555 1_555 yes S(2) C(10) H(10) 102(1) 1_555 1_555 1_555 no S(2) C(10) H(11) 109(1) 1_555 1_555 1_555 no C(11) C(10) H(10) 113(1) 1_555 1_555 1_555 no C(11) C(10) H(11) 111(1) 1_555 1_555 1_555 no H(10) C(10) H(11) 105(2) 1_555 1_555 1_555 no C(10) C(11) C(12) 120.1(2) 1_555 1_555 1_555 yes C(10) C(11) C(16) 120.8(2) 1_555 1_555 1_555 yes C(12) C(11) C(16) 119.0(2) 1_555 1_555 1_555 yes C(11) C(12) C(13) 121.6(2) 1_555 1_555 1_555 yes C(11) C(12) H(12) 120(1) 1_555 1_555 1_555 no C(13) C(12) H(12) 117(1) 1_555 1_555 1_555 no C(12) C(13) C(14) 118.7(2) 1_555 1_555 1_555 yes C(12) C(13) H(13) 120(1) 1_555 1_555 1_555 no C(14) C(13) H(13) 120(1) 1_555 1_555 1_555 no C(13) C(14) C(15) 121.0(2) 1_555 1_555 1_555 yes C(13) C(14) H(14) 118(1) 1_555 1_555 1_555 no C(15) C(14) H(14) 120(1) 1_555 1_555 1_555 no C(1) C(15) C(14) 119.0(2) 1_555 1_555 1_555 yes C(1) C(15) C(16) 121.2(2) 1_555 1_555 1_555 yes C(14) C(15) C(16) 119.7(2) 1_555 1_555 1_555 yes N(2) C(16) C(11) 121.9(2) 1_555 1_555 1_555 yes N(2) C(16) C(15) 119.2(2) 1_555 1_555 1_555 yes C(11) C(16) C(15) 118.8(2) 1_555 1_555 1_555 yes #------------------------------------------------------------------------------ loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag S(1) C(1) C(15) C(14) -123.3(2) 1_555 1_555 1_555 1_555 yes S(1) C(1) C(15) C(16) 56.0(3) 1_555 1_555 1_555 1_555 yes S(1) C(2) C(3) C(4) 121.6(2) 1_555 1_555 1_555 1_555 yes S(1) C(2) C(3) C(8) -54.7(3) 1_555 1_555 1_555 1_555 yes S(2) C(9) C(7) C(6) -65.8(3) 1_555 1_555 1_555 1_555 yes S(2) C(9) C(7) C(8) 115.5(2) 1_555 1_555 1_555 1_555 yes S(2) C(10) C(11) C(12) 46.7(3) 1_555 1_555 1_555 1_555 yes S(2) C(10) C(11) C(16) -129.1(2) 1_555 1_555 1_555 1_555 yes O(1) N(1) C(8) C(3) -49.7(3) 1_555 1_555 1_555 1_555 yes O(1) N(1) C(8) C(7) 129.0(2) 1_555 1_555 1_555 1_555 yes O(2) N(1) C(8) C(3) 131.9(2) 1_555 1_555 1_555 1_555 yes O(2) N(1) C(8) C(7) -49.5(3) 1_555 1_555 1_555 1_555 yes N(1) C(8) C(3) C(2) -9.1(3) 1_555 1_555 1_555 1_555 yes N(1) C(8) C(3) C(4) 174.6(2) 1_555 1_555 1_555 1_555 yes N(1) C(8) C(7) C(6) -172.7(2) 1_555 1_555 1_555 1_555 yes N(1) C(8) C(7) C(9) 6.0(3) 1_555 1_555 1_555 1_555 yes N(2) C(16) C(11) C(10) -17.3(3) 1_555 1_555 1_555 1_555 yes N(2) C(16) C(11) C(12) 166.9(2) 1_555 1_555 1_555 1_555 yes N(2) C(16) C(15) C(1) 12.2(3) 1_555 1_555 1_555 1_555 yes N(2) C(16) C(15) C(14) -168.4(2) 1_555 1_555 1_555 1_555 yes C(1) S(1) C(2) C(3) -62.0(2) 1_555 1_555 1_555 1_555 yes C(1) C(15) C(14) C(13) 178.2(2) 1_555 1_555 1_555 1_555 yes C(1) C(15) C(16) C(11) -169.7(2) 1_555 1_555 1_555 1_555 yes C(2) S(1) C(1) C(15) 64.1(2) 1_555 1_555 1_555 1_555 yes C(2) C(3) C(4) C(5) -177.1(2) 1_555 1_555 1_555 1_555 yes C(2) C(3) C(8) C(7) 172.3(2) 1_555 1_555 1_555 1_555 yes C(3) C(4) C(5) C(6) 2.9(4) 1_555 1_555 1_555 1_555 yes C(3) C(8) C(7) C(6) 5.8(3) 1_555 1_555 1_555 1_555 yes C(3) C(8) C(7) C(9) -175.4(2) 1_555 1_555 1_555 1_555 yes C(4) C(3) C(8) C(7) -3.9(3) 1_555 1_555 1_555 1_555 yes C(4) C(5) C(6) C(7) -0.8(4) 1_555 1_555 1_555 1_555 yes C(5) C(4) C(3) C(8) -0.6(3) 1_555 1_555 1_555 1_555 yes C(5) C(6) C(7) C(8) -3.3(3) 1_555 1_555 1_555 1_555 yes C(5) C(6) C(7) C(9) 177.8(2) 1_555 1_555 1_555 1_555 yes C(7) C(9) S(2) C(10) -62.9(2) 1_555 1_555 1_555 1_555 yes C(9) S(2) C(10) C(11) 72.8(2) 1_555 1_555 1_555 1_555 yes C(10) C(11) C(12) C(13) -171.6(2) 1_555 1_555 1_555 1_555 yes C(10) C(11) C(16) C(15) 164.7(2) 1_555 1_555 1_555 1_555 yes C(11) C(12) C(13) C(14) 4.2(3) 1_555 1_555 1_555 1_555 yes C(11) C(16) C(15) C(14) 9.7(3) 1_555 1_555 1_555 1_555 yes C(12) C(11) C(16) C(15) -11.1(3) 1_555 1_555 1_555 1_555 yes C(12) C(13) C(14) C(15) -5.8(3) 1_555 1_555 1_555 1_555 yes C(13) C(12) C(11) C(16) 4.3(3) 1_555 1_555 1_555 1_555 yes C(13) C(14) C(15) C(16) -1.2(3) 1_555 1_555 1_555 1_555 yes #------------------------------------------------------------------------------ loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag S(2) N(2) 3.422(2) 1_555 8_454 ? S(2) O(1) 3.549(2) 1_555 2_455 ? S(2) C(6) 3.563(2) 1_555 7_554 ? O(1) N(2) 3.214(3) 1_555 7_555 ? O(1) O(2) 3.268(2) 1_555 7_555 ? O(2) C(3) 3.244(3) 1_555 7_554 ? O(2) C(2) 3.306(3) 1_555 7_554 ? N(2) C(14) 3.503(3) 1_555 4_654 ? #------------------------------------------------------------------------------ #------------------------------------------------------------------------------