Supplementary Material (ESI) for Journal of Materials Chemistry This journal is (C) The Royal Society of Chemistry 2006 data_global _journal_name_full J.Mater.Chem. _journal_coden_cambridge 1145 _publ_contact_author ; ' Dr. Yoshiro Yamashita' Department of Electronic Chemistry Interdisciplinary Graduate School of Science and Engineering Tokyo Institute of Technology 4259 Nagatsuta, Midori-ku, Yokohama 226-8502, Japan ; _publ_contact_author_phone +81-45-924-5571 _publ_contact_author_fax +81-45-924-5489 _publ_contact_author_email yoshiro@echem.titech.ac.jp _publ_section_title ; Synthesis, Physical Properties and Field-Effect Transistors of Novel Thiazolothiazole/Phenylene Co-Oligomers ; _journal_volume ? _journal_page_first ? _journal_page_last ? _journal_year ? _ccdc_journal_depnumber ? _audit_creation_method 'by teXsan' _publ_contact_author_name 'Dr. Yoshiro Yamashita' loop_ _publ_author_name S.Ando D.Kumaki J.-i.Nishida H.Tada Y.Inoue S.Tokito ; Y.Yamashita ; #------------------------------------------------------------------------------ data_2 _database_code_depnum_ccdc_archive 'CCDC 609618' #------------------------------------------------------------------------------ # CHEMICAL DATA _chemical_formula_sum 'C18 H14 N2 O2 S2 ' _chemical_formula_moiety 'C18 H14 N2 O2 S2 ' _chemical_formula_weight 354.44 _chemical_melting_point ? #------------------------------------------------------------------------------ # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/c 1' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,1/2+y,1/2-z -x,-y,-z x,1/2-y,1/2+z _cell_length_a 3.9826(4) _cell_length_b 10.600(1) _cell_length_c 18.559(2) _cell_angle_alpha 90 _cell_angle_beta 91.327(5) _cell_angle_gamma 90 _cell_volume 783.3(1) _cell_formula_units_Z 2 _cell_measurement_reflns_used 5231 _cell_measurement_theta_min 4.4 _cell_measurement_theta_max 27.4 _cell_measurement_temperature 296.2 #------------------------------------------------------------------------------ _exptl_crystal_description needle _exptl_crystal_colour yellow _exptl_crystal_size_max 1.000 _exptl_crystal_size_mid 0.300 _exptl_crystal_size_min 0.100 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.503 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 0.353 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(Higashi, 1995)' _exptl_absorpt_correction_T_min 0.664 _exptl_absorpt_correction_T_max 0.965 #------------------------------------------------------------------------------ # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku RAXIS-RAPID Imaging Plate' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 10.00 _diffrn_reflns_number 7676 _diffrn_reflns_av_R_equivalents 0.038 _diffrn_reflns_theta_max 27.42 _diffrn_measured_fraction_theta_max 0.9977 _diffrn_reflns_theta_full 27.42 _diffrn_measured_fraction_theta_full 0.9977 _diffrn_reflns_limit_h_min -5 _diffrn_reflns_limit_h_max 4 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 24 #------------------------------------------------------------------------------ # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > -10.0 sigma(F^2^). The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 1778 _reflns_number_gt 1641 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0567 _refine_ls_wR_factor_ref 0.1601 _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 1778 _refine_ls_number_parameters 109 _refine_ls_goodness_of_fit_ref 1.832 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^) + (0.08000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]' _refine_ls_shift/su_max 0.0010 _refine_diff_density_max 0.34 _refine_diff_density_min -0.61 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_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) ; O O 0.011 0.006 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 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) ; #------------------------------------------------------------------------------ # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS 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 0.4080(1) 0.14415(3) 0.42823(2) 0.0431(2) Uani 1.00 d . . . O(1) O 0.1278(3) -0.0301(1) 0.91166(6) 0.0502(4) Uani 1.00 d . . . N(1) N 0.3275(3) 0.0818(1) 0.57543(7) 0.0412(3) Uani 1.00 d . . . C(1) C 0.4264(4) 0.0569(1) 0.50699(8) 0.0381(4) Uani 1.00 d . . . C(2) C 0.3984(3) -0.0171(1) 0.61616(8) 0.0367(4) Uani 1.00 d . . . C(3) C 0.3251(4) -0.0249(1) 0.69267(8) 0.0357(4) Uani 1.00 d . . . C(4) C 0.1500(4) 0.0721(1) 0.72629(9) 0.0393(4) Uani 1.00 d . . . C(5) C 0.0882(4) 0.0680(1) 0.79906(9) 0.0407(4) Uani 1.00 d . . . C(6) C 0.2006(4) -0.0348(1) 0.84041(8) 0.0385(4) Uani 1.00 d . . . C(7) C 0.3702(4) -0.1334(1) 0.80799(9) 0.0403(4) Uani 1.00 d . . . C(8) C 0.4329(4) -0.1271(1) 0.73473(9) 0.0395(4) Uani 1.00 d . . . C(9) C 0.2443(5) -0.1316(2) 0.9559(1) 0.0531(5) Uani 1.00 d . . . H(1) H 0.0707 0.1438 0.6977 0.0370 Uiso 1.00 calc . . . H(2) H -0.0348 0.1354 0.8214 0.0387 Uiso 1.00 calc . . . H(3) H 0.4472 -0.2050 0.8365 0.0378 Uiso 1.00 calc . . . H(4) H 0.5526 -0.1960 0.7120 0.0369 Uiso 1.00 calc . . . H(5) H 0.1815 -0.1210 1.0051 0.0535 Uiso 1.00 calc . . . H(6) H 0.1543 -0.2113 0.9394 0.0535 Uiso 1.00 calc . . . H(7) H 0.4859 -0.1387 0.9554 0.0535 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) 0.0554(3) 0.0371(3) 0.0371(3) 0.0072(1) 0.0048(2) 0.0002(1) O(1) 0.0674(8) 0.0470(7) 0.0368(6) 0.0125(5) 0.0120(5) 0.0015(4) N(1) 0.0478(7) 0.0391(7) 0.0369(7) 0.0030(5) 0.0044(5) -0.0016(5) C(1) 0.0429(8) 0.0357(7) 0.0356(8) 0.0010(5) 0.0021(6) -0.0015(5) C(2) 0.0389(7) 0.0349(7) 0.0362(8) -0.0019(5) 0.0019(6) -0.0021(5) C(3) 0.0381(7) 0.0340(7) 0.0352(8) -0.0043(5) 0.0020(6) -0.0021(5) C(4) 0.0416(7) 0.0353(7) 0.0411(8) 0.0013(5) 0.0042(6) 0.0025(5) C(5) 0.0464(8) 0.0334(7) 0.0426(8) 0.0040(5) 0.0079(6) -0.0025(5) C(6) 0.0412(7) 0.0389(7) 0.0356(8) -0.0023(5) 0.0060(6) -0.0028(5) C(7) 0.0450(8) 0.0351(7) 0.0409(9) 0.0028(5) 0.0045(7) 0.0017(5) C(8) 0.0461(8) 0.0348(7) 0.0377(8) 0.0039(5) 0.0054(6) -0.0001(5) C(9) 0.062(1) 0.058(1) 0.0396(9) 0.0097(7) 0.0080(8) 0.0075(7) #------------------------------------------------------------------------------ _computing_data_collection PROCESS-AUTO _computing_cell_refinement PROCESS-AUTO _computing_data_reduction 'teXsan Ver. 1.11' _computing_structure_solution SIR92 _computing_structure_refinement 'teXsan Ver. 1.10' _computing_publication_material 'teXsan Ver. 1.11' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _geom_special_details ; ? ; 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) 1.730(2) . . yes S(1) C(2) 1.765(1) . 3_656 yes O(1) C(6) 1.361(2) . . yes O(1) C(9) 1.425(2) . . yes N(1) C(1) 1.364(2) . . yes N(1) C(2) 1.319(2) . . yes C(1) C(1) 1.369(3) . 3_656 yes C(2) C(3) 1.459(2) . . yes C(3) C(4) 1.397(2) . . yes C(3) C(8) 1.398(2) . . yes C(4) C(5) 1.379(2) . . yes C(5) C(6) 1.401(2) . . yes C(6) C(7) 1.389(2) . . yes C(7) C(8) 1.390(2) . . 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) 88.63(7) . . 3_656 yes C(6) O(1) C(9) 117.3(1) . . . yes C(1) N(1) C(2) 108.5(1) . . . yes S(1) C(1) N(1) 132.5(1) . . . yes S(1) C(1) C(1) 108.7(1) . . 3_656 yes N(1) C(1) C(1) 118.7(2) . . 3_656 yes S(1) C(2) N(1) 115.4(1) 3_656 . . yes S(1) C(2) C(3) 120.71(10) 3_656 . . yes N(1) C(2) C(3) 123.9(1) . . . yes C(2) C(3) C(4) 120.4(1) . . . yes C(2) C(3) C(8) 121.5(1) . . . yes C(4) C(3) C(8) 118.1(1) . . . yes C(3) C(4) C(5) 121.1(1) . . . yes C(4) C(5) C(6) 119.9(1) . . . yes O(1) C(6) C(5) 115.5(1) . . . yes O(1) C(6) C(7) 124.4(1) . . . yes C(5) C(6) C(7) 120.1(1) . . . yes C(6) C(7) C(8) 119.2(1) . . . yes C(3) C(8) C(7) 121.6(1) . . . 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) N(1) C(2) 180.0(1) . . . . yes S(1) C(1) C(1) S(1) 180.0 . . 3_656 3_656 yes S(1) C(1) C(1) N(1) -0.4(2) . . 3_656 3_656 yes S(1) C(2) N(1) C(1) -0.4(2) . 3_656 3_656 3_656 yes S(1) C(2) C(3) C(4) 175.3(1) . 3_656 3_656 3_656 yes S(1) C(2) C(3) C(8) -6.1(2) . 3_656 3_656 3_656 yes O(1) C(6) C(5) C(4) 179.9(1) . . . . yes O(1) C(6) C(7) C(8) -179.4(1) . . . . yes N(1) C(1) S(1) C(2) 179.6(2) . . . 3_656 yes N(1) C(1) C(1) N(1) -180.0 . . 3_656 3_656 yes N(1) C(2) S(1) C(1) -0.2(1) . . 3_656 3_656 yes N(1) C(2) C(3) C(4) 4.5(2) . . . . yes N(1) C(2) C(3) C(8) -174.1(1) . . . . yes C(1) S(1) C(2) C(3) -179.7(1) . . 3_656 3_656 yes C(1) N(1) C(2) C(3) -179.4(1) . . . . yes C(1) C(1) S(1) C(2) -0.1(1) . 3_656 3_656 . yes C(1) C(1) N(1) C(2) 0.5(2) . 3_656 3_656 3_656 yes C(2) C(3) C(4) C(5) -177.9(1) . . . . yes C(2) C(3) C(8) C(7) 178.5(1) . . . . yes C(3) C(4) C(5) C(6) -0.2(2) . . . . yes C(3) C(8) C(7) C(6) -0.9(2) . . . . yes C(4) C(3) C(8) C(7) -0.2(2) . . . . yes C(4) C(5) C(6) C(7) -0.9(2) . . . . yes C(5) C(4) C(3) C(8) 0.7(2) . . . . yes C(5) C(6) O(1) C(9) -178.6(1) . . . . yes C(5) C(6) C(7) C(8) 1.4(2) . . . . yes C(7) C(6) O(1) C(9) 2.2(2) . . . . yes C(7) C(6) O(1) C(9) 2.2(2) . . . . 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) C(9) 3.472(2) . 2_656 ? S(1) C(2) 3.561(1) . 3_556 ? O(1) C(9) 3.367(2) . 3_557 ? O(1) O(1) 3.514(2) . 3_557 ? N(1) C(9) 3.539(2) . 2_656 ? C(3) C(4) 3.485(2) . 1_655 ? C(4) C(8) 3.558(2) . 1_455 ? C(5) C(8) 3.517(2) . 1_455 ? C(5) C(7) 3.575(2) . 1_455 ? C(6) C(7) 3.507(2) . 1_455 ? #===END #------------------------------------------------------------------------------ data_4 _database_code_depnum_ccdc_archive 'CCDC 609619' #------------------------------------------------------------------------------ # CHEMICAL DATA _chemical_formula_sum 'C16 H4 F6 N2 S2 ' _chemical_formula_moiety 'C16 H4 F6 N2 S2 ' _chemical_formula_weight 402.33 _chemical_melting_point ? #------------------------------------------------------------------------------ # CRYSTAL DATA _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1 ' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z _cell_length_a 3.744(4) _cell_length_b 6.070(7) _cell_length_c 15.84(2) _cell_angle_alpha 91.80(5) _cell_angle_beta 96.94(5) _cell_angle_gamma 84.68(4) _cell_volume 355(2) _cell_formula_units_Z 1 _cell_measurement_reflns_used 3212 _cell_measurement_theta_min 3.4 _cell_measurement_theta_max 27.5 _cell_measurement_temperature 93.2 #------------------------------------------------------------------------------ _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.250 _exptl_crystal_size_mid 0.250 _exptl_crystal_size_min 0.100 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.878 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 0.449 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(Higashi, 1995)' _exptl_absorpt_correction_T_min 0.830 _exptl_absorpt_correction_T_max 0.956 #------------------------------------------------------------------------------ # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku RAXIS-RAPID Imaging Plate' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 10.00 _diffrn_reflns_number 3457 _diffrn_reflns_av_R_equivalents 0.022 _diffrn_reflns_theta_max 27.48 _diffrn_measured_fraction_theta_max 1.0069 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 1.0069 _diffrn_reflns_limit_h_min -4 _diffrn_reflns_limit_h_max 4 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 20 #------------------------------------------------------------------------------ # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > -10.0 sigma(F^2^). The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 1609 _reflns_number_gt 1366 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0306 _refine_ls_wR_factor_ref 0.0794 _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 1609 _refine_ls_number_parameters 118 _refine_ls_goodness_of_fit_ref 0.904 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^) + (0.05000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]' _refine_ls_shift/su_max 0.0015 _refine_diff_density_max 0.36 _refine_diff_density_min -0.29 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_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) ; F F 0.017 0.010 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #------------------------------------------------------------------------------ # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS 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 -0.2128(1) 0.22498(6) 1.08417(3) 0.0135(1) Uani 1.00 d . . . F(1) F -0.0957(3) 0.5109(2) 0.62448(7) 0.0213(3) Uani 1.00 d . . . F(2) F 0.2119(3) 0.1986(2) 0.52629(6) 0.0214(3) Uani 1.00 d . . . F(3) F 0.4151(3) -0.2877(1) 0.75536(6) 0.0184(2) Uani 1.00 d . . . N(1) N -0.0541(3) 0.1899(2) 0.91430(9) 0.0134(3) Uani 1.00 d . . . C(1) C -0.0644(4) 0.1085(2) 0.9929(1) 0.0130(4) Uani 1.00 d . . . C(2) C 0.0879(4) 0.0311(3) 0.8666(1) 0.0132(4) Uani 1.00 d . . . C(3) C 0.1298(4) 0.0696(3) 0.7775(1) 0.0129(4) Uani 1.00 d . . . C(4) C 0.0014(4) 0.2758(3) 0.7424(1) 0.0148(4) Uani 1.00 d . . . C(5) C 0.0300(4) 0.3139(3) 0.6590(1) 0.0152(4) Uani 1.00 d . . . C(6) C 0.1874(4) 0.1529(3) 0.6078(1) 0.0154(4) Uani 1.00 d . . . C(7) C 0.3167(4) -0.0516(3) 0.6397(1) 0.0155(4) Uani 1.00 d . . . C(8) C 0.2849(4) -0.0869(3) 0.7238(1) 0.0142(4) Uani 1.00 d . . . H(1) H -0.1078 0.3888 0.7767 0.0180 Uiso 1.00 calc . . . H(2) H 0.4259 -0.1639 0.6048 0.0192 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) 0.0165(2) 0.0124(2) 0.0117(2) 0.0004(1) 0.0036(1) -0.0004(1) F(1) 0.0315(6) 0.0142(5) 0.0176(5) 0.0043(4) 0.0041(4) 0.0051(4) F(2) 0.0304(6) 0.0228(5) 0.0114(5) -0.0004(4) 0.0057(4) 0.0021(4) F(3) 0.0261(5) 0.0131(5) 0.0153(5) 0.0051(4) 0.0045(4) 0.0019(4) N(1) 0.0134(6) 0.0142(6) 0.0127(7) -0.0009(5) 0.0020(5) -0.0002(5) C(1) 0.0119(7) 0.0141(8) 0.0131(8) -0.0016(6) 0.0018(6) -0.0015(6) C(2) 0.0123(7) 0.0138(7) 0.0129(8) -0.0017(6) -0.0001(6) -0.0004(6) C(3) 0.0120(7) 0.0144(7) 0.0123(8) -0.0025(6) 0.0011(6) -0.0007(6) C(4) 0.0146(7) 0.0136(7) 0.0162(8) -0.0007(6) 0.0027(6) -0.0013(6) C(5) 0.0171(8) 0.0124(7) 0.0160(8) -0.0015(6) 0.0004(6) 0.0022(6) C(6) 0.0169(8) 0.0188(8) 0.0112(8) -0.0044(6) 0.0023(6) 0.0009(6) C(7) 0.0158(7) 0.0151(8) 0.0156(8) -0.0011(6) 0.0030(6) -0.0025(6) C(8) 0.0142(7) 0.0117(7) 0.0168(8) -0.0015(6) 0.0014(6) 0.0006(6) #------------------------------------------------------------------------------ _computing_data_collection PROCESS-AUTO _computing_cell_refinement PROCESS-AUTO _computing_data_reduction 'teXsan Ver. 1.11' _computing_structure_solution SIR97 _computing_structure_refinement 'teXsan Ver. 1.10' _computing_publication_material 'teXsan Ver. 1.11' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _geom_special_details ; ? ; 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) 1.719(2) . . yes S(1) C(2) 1.760(2) . 2_557 yes F(1) C(5) 1.351(2) . . yes F(2) C(6) 1.344(2) . . yes F(3) C(8) 1.358(2) . . yes N(1) C(1) 1.361(2) . . yes N(1) C(2) 1.318(2) . . yes C(1) C(1) 1.376(3) . 2_557 yes C(2) C(3) 1.468(2) . . yes C(3) C(4) 1.405(2) . . yes C(3) C(8) 1.390(2) . . yes C(4) C(5) 1.367(2) . . yes C(5) C(6) 1.385(2) . . yes C(6) C(7) 1.378(2) . . yes C(7) C(8) 1.377(2) . . 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) 88.18(7) . . 2_557 yes C(1) N(1) C(2) 108.4(1) . . . yes S(1) C(1) N(1) 132.6(1) . . . yes S(1) C(1) C(1) 109.5(2) . . 2_557 yes N(1) C(1) C(1) 117.9(2) . . 2_557 yes S(1) C(2) N(1) 116.0(1) 2_557 . . yes S(1) C(2) C(3) 123.2(1) 2_557 . . yes N(1) C(2) C(3) 120.8(1) . . . yes C(2) C(3) C(4) 119.0(1) . . . yes C(2) C(3) C(8) 124.3(1) . . . yes C(4) C(3) C(8) 116.7(1) . . . yes C(3) C(4) C(5) 120.0(2) . . . yes F(1) C(5) C(4) 120.4(1) . . . yes F(1) C(5) C(6) 118.3(1) . . . yes C(4) C(5) C(6) 121.3(1) . . . yes F(2) C(6) C(5) 119.1(1) . . . yes F(2) C(6) C(7) 120.3(1) . . . yes C(5) C(6) C(7) 120.6(1) . . . yes C(6) C(7) C(8) 117.3(1) . . . yes F(3) C(8) C(3) 118.6(1) . . . yes F(3) C(8) C(7) 117.3(1) . . . yes C(3) C(8) C(7) 124.1(1) . . . 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) N(1) C(2) 179.8(1) . . . . yes S(1) C(1) C(1) S(1) -180.0 . . 2_557 2_557 yes S(1) C(1) C(1) N(1) 0.0(2) . . 2_557 2_557 yes S(1) C(2) N(1) C(1) -0.3(2) . 2_557 2_557 2_557 yes S(1) C(2) C(3) C(4) -176.1(1) . 2_557 2_557 2_557 yes S(1) C(2) C(3) C(8) 2.8(2) . 2_557 2_557 2_557 yes F(1) C(5) C(4) C(3) 179.4(1) . . . . yes F(1) C(5) C(6) F(2) 0.5(2) . . . . yes F(1) C(5) C(6) C(7) -179.4(1) . . . . yes F(2) C(6) C(5) C(4) -179.5(1) . . . . yes F(2) C(6) C(7) C(8) 179.6(1) . . . . yes F(3) C(8) C(3) C(2) -1.6(2) . . . . yes F(3) C(8) C(3) C(4) 179.5(1) . . . . yes F(3) C(8) C(7) C(6) -179.4(1) . . . . yes N(1) C(1) S(1) C(2) 179.8(2) . . . 2_557 yes N(1) C(1) C(1) N(1) -180.0 . . 2_557 2_557 yes N(1) C(2) S(1) C(1) -0.3(1) . . 2_557 2_557 yes N(1) C(2) C(3) C(4) -2.8(2) . . . . yes N(1) C(2) C(3) C(8) 178.3(1) . . . . yes C(1) S(1) C(2) C(3) 179.2(1) . . 2_557 2_557 yes C(1) N(1) C(2) C(3) 179.3(1) . . . . yes C(1) C(1) S(1) C(2) 0.1(2) . 2_557 2_557 . yes C(1) C(1) N(1) C(2) 0.2(2) . 2_557 2_557 2_557 yes C(2) C(3) C(4) C(5) -178.5(1) . . . . yes C(2) C(3) C(8) C(7) 178.5(1) . . . . yes C(3) C(4) C(5) C(6) -0.6(3) . . . . yes C(3) C(8) C(7) C(6) 0.4(2) . . . . yes C(4) C(3) C(8) C(7) -0.4(2) . . . . yes C(4) C(5) C(6) C(7) 0.6(3) . . . . yes C(5) C(4) C(3) C(8) 0.5(2) . . . . yes C(5) C(6) C(7) C(8) -0.5(2) . . . . yes C(5) C(6) C(7) C(8) -0.5(2) . . . . 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) C(1) 3.464(4) . 1_455 ? F(1) F(3) 2.961(2) . 1_565 ? F(1) F(2) 2.980(1) . 2_566 ? F(1) F(3) 3.081(2) . 1_465 ? F(1) C(7) 3.182(2) . 1_565 ? F(1) C(8) 3.214(2) . 1_565 ? F(1) C(7) 3.310(2) . 1_465 ? F(1) F(2) 3.533(3) . 1_455 ? F(1) C(6) 3.587(3) . 1_455 ? F(2) F(2) 3.047(2) . 2_556 ? F(2) F(2) 3.240(2) . 2_656 ? F(2) C(7) 3.248(2) . 2_556 ? F(2) C(6) 3.292(2) . 2_556 ? F(2) C(7) 3.392(2) . 2_656 ? F(3) C(4) 3.180(2) . 1_545 ? F(3) C(5) 3.185(2) . 1_545 ? F(3) C(4) 3.298(2) . 1_645 ? F(3) C(3) 3.576(3) . 1_655 ? F(3) C(2) 3.579(3) . 1_655 ? N(1) C(2) 3.429(4) . 1_455 ? C(3) C(8) 3.390(4) . 1_455 ? C(4) C(7) 3.592(3) . 1_455 ? C(5) C(6) 3.386(4) . 1_455 ? #===END #------------------------------------------------------------------------------ data_7 _database_code_depnum_ccdc_archive 'CCDC 609620' #------------------------------------------------------------------------------ # CHEMICAL DATA _chemical_formula_sum 'C24 H14 N2 S2 ' _chemical_formula_moiety 'C24 H14 N2 S2 ' _chemical_formula_weight 394.51 _chemical_melting_point ? #------------------------------------------------------------------------------ # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/n 1' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2-x,1/2+y,1/2-z -x,-y,-z 1/2+x,1/2-y,1/2+z _cell_length_a 5.92(1) _cell_length_b 7.46(1) _cell_length_c 39.81(7) _cell_angle_alpha 90 _cell_angle_beta 91.24(8) _cell_angle_gamma 90 _cell_volume 1756(17) _cell_formula_units_Z 4 _cell_measurement_reflns_used 10465 _cell_measurement_theta_min 3.1 _cell_measurement_theta_max 27.5 _cell_measurement_temperature 93.2 #------------------------------------------------------------------------------ _exptl_crystal_description block _exptl_crystal_colour orange _exptl_crystal_size_max 0.300 _exptl_crystal_size_mid 0.300 _exptl_crystal_size_min 0.150 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.492 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 0.316 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(Higashi, 1995)' _exptl_absorpt_correction_T_min 0.705 _exptl_absorpt_correction_T_max 0.954 #------------------------------------------------------------------------------ # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku RAXIS-RAPID Imaging Plate' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 10.00 _diffrn_reflns_number 11923 _diffrn_reflns_av_R_equivalents 0.055 _diffrn_reflns_theta_max 27.48 _diffrn_measured_fraction_theta_max 0.4844 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.4844 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_l_min -51 _diffrn_reflns_limit_l_max 49 #------------------------------------------------------------------------------ # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > -10.0 sigma(F^2^). The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). A structural disorder was observed for a central thiazolothiazole unit of 7 by 180-degree rotation about molecular long axis, and the structural analysis containing the disorder was converged by interchanging S and N chemical types and assigning 0.65 as the occupancy of the major form and 0.35 as the occupancy of the minor form and then not refining any parameters for the minor form. ; _reflns_number_total 3729 _reflns_number_gt 2059 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.1572 _refine_ls_wR_factor_ref 0.4359 _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 3729 _refine_ls_number_parameters 213 _refine_ls_goodness_of_fit_ref 1.580 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^) + (0.15000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]' _refine_ls_shift/su_max 0.0006 _refine_diff_density_max 2.41 _refine_diff_density_min -1.53 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_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) ; #------------------------------------------------------------------------------ # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS 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 0.1443(4) 0.1726(3) 0.70567(7) 0.0401(6) Uiso 0.65 d P . . S(2) S -0.1463(5) -0.0153(3) 0.78969(7) 0.0405(6) Uiso 0.65 d P . . S(10) S -0.2880 -0.0068 0.7257 0.0373 Uiso 0.35 d P . . S(20) S 0.2852 0.1641 0.7698 0.0359 Uiso 0.35 d P . . N(1) N -0.2880(6) -0.0068(4) 0.72565(9) 0.0373(8) Uiso 0.65 d P . . N(2) N 0.2852(6) 0.1641(4) 0.76981(9) 0.0359(8) Uiso 0.65 d P . . N(10) N 0.1443 0.1726 0.7057 0.0401 Uiso 0.35 d P . . N(20) N -0.1463 -0.0153 0.7897 0.0405 Uiso 0.35 d P . . C(1) C -0.1173(9) 0.0787(7) 0.6956(1) 0.018(1) Uiso 1.00 d . . . C(2) C 0.094(1) 0.1197(7) 0.7444(2) 0.025(1) Uiso 1.00 d . . . C(3) C -0.100(1) 0.0408(8) 0.7515(2) 0.029(1) Uiso 1.00 d . . . C(4) C 0.1161(9) 0.0780(7) 0.7994(1) 0.019(1) Uiso 1.00 d . . . C(5) C -0.1987(9) 0.0745(6) 0.6600(1) 0.017(1) Uani 1.00 d . . . C(6) C -0.417(1) -0.0012(7) 0.6521(2) 0.023(2) Uani 1.00 d . . . C(7) C -0.483(1) -0.0179(7) 0.6196(2) 0.025(2) Uani 1.00 d . . . C(8) C -0.341(1) 0.0319(7) 0.5928(2) 0.023(2) Uani 1.00 d . . . C(9) C -0.4040(10) 0.0053(7) 0.5588(1) 0.022(1) Uani 1.00 d . . . C(10) C -0.263(1) 0.0572(8) 0.5334(2) 0.026(2) Uani 1.00 d . . . C(11) C -0.053(1) 0.1371(8) 0.5417(2) 0.026(2) Uani 1.00 d . . . C(12) C 0.012(1) 0.1622(7) 0.5738(2) 0.025(2) Uani 1.00 d . . . C(13) C -0.127(1) 0.1090(7) 0.6004(2) 0.020(1) Uani 1.00 d . . . C(14) C -0.0599(9) 0.1325(7) 0.6347(2) 0.019(1) Uani 1.00 d . . . C(15) C 0.1971(10) 0.0802(6) 0.8353(1) 0.020(1) Uani 1.00 d . . . C(16) C 0.4174(10) 0.1538(7) 0.8433(2) 0.023(2) Uani 1.00 d . . . C(17) C 0.490(1) 0.1651(7) 0.8757(2) 0.024(2) Uani 1.00 d . . . C(18) C 0.3484(10) 0.1099(7) 0.9023(1) 0.020(1) Uani 1.00 d . . . C(19) C 0.414(1) 0.1327(7) 0.9365(2) 0.023(2) Uani 1.00 d . . . C(20) C 0.275(1) 0.0805(8) 0.9619(2) 0.029(2) Uani 1.00 d . . . C(21) C 0.062(1) 0.0010(8) 0.9535(2) 0.027(2) Uani 1.00 d . . . C(22) C -0.005(1) -0.0213(7) 0.9215(2) 0.024(2) Uani 1.00 d . . . C(23) C 0.1346(10) 0.0340(7) 0.8947(1) 0.021(1) Uani 1.00 d . . . C(24) C 0.0622(9) 0.0181(7) 0.8606(1) 0.018(1) Uani 1.00 d . . . H(1) H -0.5145 -0.0379 0.6691 0.0274 Uiso 1.00 calc . . . H(2) H -0.6298 -0.0625 0.6143 0.0280 Uiso 1.00 calc . . . H(3) H -0.5454 -0.0489 0.5535 0.0255 Uiso 1.00 calc . . . H(4) H -0.3108 0.0391 0.5101 0.0319 Uiso 1.00 calc . . . H(5) H 0.0450 0.1715 0.5241 0.0301 Uiso 1.00 calc . . . H(6) H 0.1552 0.2168 0.5784 0.0299 Uiso 1.00 calc . . . H(7) H 0.0812 0.1865 0.6406 0.0203 Uiso 1.00 calc . . . H(8) H 0.5073 0.1939 0.8261 0.0278 Uiso 1.00 calc . . . H(9) H 0.6354 0.2101 0.8812 0.0272 Uiso 1.00 calc . . . H(10) H 0.5531 0.1878 0.9415 0.0284 Uiso 1.00 calc . . . H(11) H 0.3205 0.0957 0.9847 0.0326 Uiso 1.00 calc . . . H(12) H -0.0337 -0.0351 0.9710 0.0339 Uiso 1.00 calc . . . H(13) H -0.1475 -0.0750 0.9165 0.0284 Uiso 1.00 calc . . . H(14) H -0.0832 -0.0323 0.8554 0.0206 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 C(5) 0.015(3) 0.015(2) 0.021(3) -0.001(2) 0.001(2) -0.001(2) C(6) 0.019(3) 0.021(3) 0.030(3) 0.000(2) 0.001(2) -0.003(3) C(7) 0.025(4) 0.017(3) 0.034(3) -0.002(2) -0.004(3) -0.002(3) C(8) 0.023(3) 0.020(3) 0.025(3) 0.000(2) 0.000(2) 0.001(2) C(9) 0.020(3) 0.026(3) 0.019(3) 0.002(2) -0.004(2) -0.002(2) C(10) 0.032(4) 0.027(3) 0.019(3) 0.001(2) -0.003(3) 0.002(3) C(11) 0.030(4) 0.023(3) 0.025(3) 0.007(2) -0.002(3) 0.001(3) C(12) 0.031(4) 0.021(3) 0.023(3) 0.005(2) -0.002(3) 0.001(2) C(13) 0.022(3) 0.015(2) 0.024(3) -0.002(2) -0.008(2) 0.000(2) C(14) 0.014(3) 0.016(2) 0.026(3) -0.002(2) 0.003(2) 0.001(2) C(15) 0.023(3) 0.014(2) 0.022(3) -0.002(2) 0.002(2) -0.003(2) C(16) 0.017(3) 0.022(3) 0.030(3) -0.003(2) 0.001(2) 0.002(2) C(17) 0.019(3) 0.019(3) 0.032(4) -0.004(2) 0.000(3) -0.005(3) C(18) 0.018(3) 0.017(2) 0.024(3) 0.004(2) 0.001(2) -0.001(2) C(19) 0.018(3) 0.026(3) 0.026(3) 0.000(2) -0.005(2) -0.007(3) C(20) 0.035(4) 0.023(3) 0.028(3) 0.001(2) -0.004(3) -0.001(3) C(21) 0.025(4) 0.028(3) 0.027(3) 0.001(2) 0.002(3) -0.005(3) C(22) 0.022(3) 0.018(3) 0.031(3) -0.002(2) 0.003(3) 0.000(2) C(23) 0.024(3) 0.020(3) 0.017(3) 0.000(2) -0.001(2) 0.000(2) C(24) 0.014(3) 0.019(2) 0.021(3) -0.002(2) 0.005(2) -0.003(2) #------------------------------------------------------------------------------ _computing_data_collection PROCESS-AUTO _computing_cell_refinement PROCESS-AUTO _computing_data_reduction 'teXsan Ver. 1.11' _computing_structure_solution SIR97 _computing_structure_refinement 'teXsan Ver. 1.10' _computing_publication_material 'teXsan Ver. 1.11' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _geom_special_details ; ? ; 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) 1.736(6) . . yes S(1) C(2) 1.628(7) . . yes S(2) C(3) 1.613(7) . . yes S(2) C(4) 1.734(7) . . yes S(10) C(1) 1.702(6) . . yes S(10) C(3) 1.537(7) . . yes S(20) C(2) 1.532(7) . . yes S(20) C(4) 1.691(6) . . yes N(1) C(1) 1.702(7) . . yes N(1) C(3) 1.537(7) . . yes N(2) C(2) 1.532(7) . . yes N(2) C(4) 1.691(7) . . yes N(10) C(1) 1.736(6) . . yes N(10) C(2) 1.628(6) . . yes N(20) C(3) 1.613(7) . . yes N(20) C(4) 1.734(6) . . yes C(1) C(5) 1.484(8) . . yes C(2) C(3) 1.324(9) . . yes C(4) C(15) 1.487(8) . . yes C(5) C(6) 1.436(8) . . yes C(5) C(14) 1.392(8) . . yes C(6) C(7) 1.345(9) . . yes C(7) C(8) 1.424(8) . . yes C(8) C(9) 1.406(8) . . yes C(8) C(13) 1.421(8) . . yes C(9) C(10) 1.375(8) . . yes C(10) C(11) 1.415(9) . . yes C(11) C(12) 1.335(9) . . yes C(12) C(13) 1.413(9) . . yes C(13) C(14) 1.427(8) . . yes C(15) C(16) 1.438(8) . . yes C(15) C(24) 1.389(8) . . yes C(16) C(17) 1.363(9) . . yes C(17) C(18) 1.419(8) . . yes C(18) C(19) 1.415(9) . . yes C(18) C(23) 1.412(8) . . yes C(19) C(20) 1.368(9) . . yes C(20) C(21) 1.424(9) . . yes C(21) C(22) 1.340(9) . . yes C(22) C(23) 1.418(8) . . yes C(23) C(24) 1.419(8) . . 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) 86.8(3) . . . yes C(3) S(2) C(4) 86.6(3) . . . yes C(1) S(10) C(3) 87.2(3) . . . yes C(2) S(20) C(4) 86.7(3) . . . yes C(1) N(1) C(3) 87.2(4) . . . yes C(2) N(2) C(4) 86.7(4) . . . yes C(1) N(10) C(2) 86.8(3) . . . yes C(3) N(20) C(4) 86.6(3) . . . yes S(1) C(1) S(10) 121.7(3) . . . yes S(1) C(1) C(5) 119.8(4) . . . yes S(10) C(1) C(5) 118.4(4) . . . yes S(1) C(2) S(20) 115.5(4) . . . yes S(1) C(2) C(3) 118.5(6) . . . yes S(20) C(2) C(3) 126.1(6) . . . yes S(2) C(3) S(10) 115.8(4) . . . yes S(2) C(3) C(2) 118.4(6) . . . yes S(10) C(3) C(2) 125.8(6) . . . yes S(2) C(4) S(20) 122.1(4) . . . yes S(2) C(4) C(15) 119.3(4) . . . yes S(20) C(4) C(15) 118.6(4) . . . yes C(1) C(5) C(6) 119.6(5) . . . yes C(1) C(5) C(14) 120.0(5) . . . yes C(6) C(5) C(14) 120.3(6) . . . yes C(5) C(6) C(7) 119.6(6) . . . yes C(6) C(7) C(8) 122.1(6) . . . yes C(7) C(8) C(9) 122.3(6) . . . yes C(7) C(8) C(13) 118.9(6) . . . yes C(9) C(8) C(13) 118.8(5) . . . yes C(8) C(9) C(10) 120.4(6) . . . yes C(9) C(10) C(11) 120.1(6) . . . yes C(10) C(11) C(12) 120.4(6) . . . yes C(11) C(12) C(13) 121.4(6) . . . yes C(8) C(13) C(12) 118.9(6) . . . yes C(8) C(13) C(14) 119.1(5) . . . yes C(12) C(13) C(14) 122.0(6) . . . yes C(5) C(14) C(13) 119.9(5) . . . yes C(4) C(15) C(16) 119.3(5) . . . yes C(4) C(15) C(24) 120.9(5) . . . yes C(16) C(15) C(24) 119.7(6) . . . yes C(15) C(16) C(17) 120.3(6) . . . yes C(16) C(17) C(18) 120.6(6) . . . yes C(17) C(18) C(19) 121.5(6) . . . yes C(17) C(18) C(23) 119.8(6) . . . yes C(19) C(18) C(23) 118.7(6) . . . yes C(18) C(19) C(20) 121.1(6) . . . yes C(19) C(20) C(21) 119.3(6) . . . yes C(20) C(21) C(22) 120.8(6) . . . yes C(21) C(22) C(23) 121.0(6) . . . yes C(18) C(23) C(22) 119.0(6) . . . yes C(18) C(23) C(24) 119.4(6) . . . yes C(22) C(23) C(24) 121.5(6) . . . yes C(15) C(24) C(23) 120.1(6) . . . 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) S(10) C(3) -1.8(4) . . . . yes S(1) C(1) C(5) C(6) -179.1(4) . . . . yes S(1) C(1) C(5) C(14) 4.9(7) . . . . yes S(1) C(2) S(20) C(4) 179.6(4) . . . . yes S(1) C(2) C(3) S(2) 178.6(3) . . . . yes S(1) C(2) C(3) S(10) 0.5(9) . . . . yes S(2) C(3) S(10) C(1) -177.4(4) . . . . yes S(2) C(3) C(2) S(20) -0.4(9) . . . . yes S(2) C(4) S(20) C(2) 2.7(4) . . . . yes S(2) C(4) C(15) C(16) 178.3(4) . . . . yes S(2) C(4) C(15) C(24) -3.5(7) . . . . yes S(10) C(1) S(1) C(2) 2.0(4) . . . . yes S(10) C(1) C(5) C(6) 0.0(7) . . . . yes S(10) C(1) C(5) C(14) -176.0(4) . . . . yes S(10) C(3) S(2) C(4) -179.8(4) . . . . yes S(10) C(3) C(2) S(20) -178.6(4) . . . . yes S(20) C(2) S(1) C(1) 177.8(4) . . . . yes S(20) C(4) S(2) C(3) -2.9(4) . . . . yes S(20) C(4) C(15) C(16) -0.5(7) . . . . yes S(20) C(4) C(15) C(24) 177.7(4) . . . . yes N(1) C(1) S(1) C(2) 2.0(4) . . . . yes N(1) C(1) C(5) C(6) 0.0(7) . . . . yes N(1) C(1) C(5) C(14) -176.0(4) . . . . yes N(1) C(3) S(2) C(4) -179.8(4) . . . . yes N(2) C(2) S(1) C(1) 177.8(4) . . . . yes N(2) C(4) S(2) C(3) -2.9(4) . . . . yes N(2) C(4) C(15) C(16) -0.5(7) . . . . yes N(2) C(4) C(15) C(24) 177.7(4) . . . . yes N(10) C(1) S(10) C(3) -1.8(4) . . . . yes N(10) C(1) C(5) C(6) -179.1(4) . . . . yes N(10) C(1) C(5) C(14) 4.9(7) . . . . yes N(10) C(2) S(20) C(4) 179.6(4) . . . . yes N(20) C(3) S(10) C(1) -177.4(4) . . . . yes N(20) C(4) S(20) C(2) 2.7(4) . . . . yes N(20) C(4) C(15) C(16) 178.3(4) . . . . yes N(20) C(4) C(15) C(24) -3.5(7) . . . . yes C(1) S(1) C(2) C(3) -1.4(6) . . . . yes C(1) S(10) C(3) C(2) 0.8(6) . . . . yes C(1) C(5) C(6) C(7) -175.0(5) . . . . yes C(1) C(5) C(14) C(13) 172.8(5) . . . . yes C(2) S(1) C(1) C(5) -179.0(5) . . . . yes C(2) S(20) C(4) C(15) -178.5(5) . . . . yes C(2) C(3) S(2) C(4) 1.8(6) . . . . yes C(3) S(2) C(4) C(15) 178.3(5) . . . . yes C(3) S(10) C(1) C(5) 179.2(5) . . . . yes C(3) C(2) S(20) C(4) -1.3(6) . . . . yes C(4) C(15) C(16) C(17) 176.9(5) . . . . yes C(4) C(15) C(24) C(23) -175.1(5) . . . . yes C(5) C(6) C(7) C(8) 2.2(9) . . . . yes C(5) C(14) C(13) C(8) 2.1(8) . . . . yes C(5) C(14) C(13) C(12) -178.6(5) . . . . yes C(6) C(5) C(14) C(13) -3.1(8) . . . . yes C(6) C(7) C(8) C(9) 176.4(6) . . . . yes C(6) C(7) C(8) C(13) -3.2(9) . . . . yes C(7) C(6) C(5) C(14) 1.0(8) . . . . yes C(7) C(8) C(9) C(10) 179.1(5) . . . . yes C(7) C(8) C(13) C(12) -178.4(5) . . . . yes C(7) C(8) C(13) C(14) 1.0(8) . . . . yes C(8) C(9) C(10) C(11) 0.3(9) . . . . yes C(8) C(13) C(12) C(11) -1.8(8) . . . . yes C(9) C(8) C(13) C(12) 2.0(8) . . . . yes C(9) C(8) C(13) C(14) -178.6(5) . . . . yes C(9) C(10) C(11) C(12) 0.0(9) . . . . yes C(10) C(9) C(8) C(13) -1.3(8) . . . . yes C(10) C(11) C(12) C(13) 0.8(9) . . . . yes C(11) C(12) C(13) C(14) 178.8(6) . . . . yes C(15) C(16) C(17) C(18) -2.1(9) . . . . yes C(15) C(24) C(23) C(18) -1.5(8) . . . . yes C(15) C(24) C(23) C(22) 177.1(5) . . . . yes C(16) C(15) C(24) C(23) 3.1(8) . . . . yes C(16) C(17) C(18) C(19) -175.3(6) . . . . yes C(16) C(17) C(18) C(23) 3.6(8) . . . . yes C(17) C(16) C(15) C(24) -1.3(9) . . . . yes C(17) C(18) C(19) C(20) 179.4(5) . . . . yes C(17) C(18) C(23) C(22) 179.5(5) . . . . yes C(17) C(18) C(23) C(24) -1.8(8) . . . . yes C(18) C(19) C(20) C(21) 0.8(9) . . . . yes C(18) C(23) C(22) C(21) 1.2(9) . . . . yes C(19) C(18) C(23) C(22) -1.5(8) . . . . yes C(19) C(18) C(23) C(24) 177.2(5) . . . . yes C(19) C(20) C(21) C(22) -1.1(9) . . . . yes C(20) C(19) C(18) C(23) 0.5(9) . . . . yes C(20) C(21) C(22) C(23) 0.0(9) . . . . yes C(21) C(22) C(23) C(24) -177.4(6) . . . . yes C(21) C(22) C(23) C(24) -177.4(6) . . . . 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) C(4) 3.355(6) . 2_556 ? S(1) C(15) 3.589(6) . 2_556 ? S(2) C(1) 3.393(6) . 2_446 ? S(10) S(20) 3.367(3) . 1_455 ? S(10) C(2) 3.547(6) . 2_446 ? S(10) C(3) 3.560(6) . 2_446 ? S(20) N(1) 3.367(5) . 1_655 ? S(20) C(3) 3.491(6) . 2_556 ? S(20) C(2) 3.521(6) . 2_556 ? N(1) N(2) 3.367(6) . 1_455 ? N(1) C(2) 3.547(7) . 2_446 ? N(1) C(3) 3.560(7) . 2_446 ? N(2) C(3) 3.491(7) . 2_556 ? N(2) C(2) 3.521(6) . 2_556 ? N(10) C(4) 3.355(5) . 2_556 ? N(10) C(15) 3.589(5) . 2_556 ? N(20) C(1) 3.393(5) . 2_446 ? C(5) C(16) 3.558(7) . 2_546 ? C(6) C(15) 3.572(8) . 2_446 ? C(7) C(23) 3.504(8) . 2_446 ? C(7) C(24) 3.582(8) . 2_446 ? C(8) C(22) 3.500(7) . 2_456 ? C(12) C(19) 3.560(8) . 2_556 ? C(12) C(18) 3.568(8) . 2_556 ? C(13) C(17) 3.534(7) . 2_546 ? C(14) C(17) 3.536(7) . 2_546 ? #===END #------------------------------------------------------------------------------ #END of CIF #------------------------------------------------------------------------------