Supplementary Material (ESI) for Perkin Transactions This journal is © The Royal Society of Chemistry 2001 data_selenoamide_4d _database_code_CSD 158064 _journal_coden_Cambridge 207 _publ_requested_journal 'Perkin Transactions 1' loop_ _publ_author_name 'Kato, Shinzi' 'Murai, Toshiaki' 'Suzuki, Akiko' _publ_contact_author_name 'Prof Shinzi Kato' _publ_contact_author_address ; Prof Shinzi Kato Department of Chemistry, Faculty of Engineering Gifu University 1-1 Yanagido Gifu 501-1193 JAPAN ; _audit_creation_date 'Tue May 15 16:52:19 2001' _audit_creation_method 'by teXsan' _audit_update_record ? #------------------------------------------------------------------------------ #data_selenoamide_4d #------------------------------------------------------------------------------ # CHEMICAL DATA _chemical_formula_sum 'C23 H27 N O Se ' _chemical_formula_moiety 'C23 H27 N O Se ' _chemical_formula_weight 412.43 _chemical_melting_point ? #------------------------------------------------------------------------------ # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21 1' _symmetry_Int_Tables_number 4 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,1/2+y,-z _cell_length_a 7.445(2) _cell_length_b 10.865(2) _cell_length_c 13.339(1) _cell_angle_alpha 90 _cell_angle_beta 100.69(1) _cell_angle_gamma 90 _cell_volume 1060.3(3) _cell_formula_units_Z 2 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 12.6 _cell_measurement_theta_max 14.9 _cell_measurement_temperature 193.2 #------------------------------------------------------------------------------ _exptl_crystal_description 'prismatic' _exptl_crystal_colour 'yellow' _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.140 _exptl_crystal_size_min 0.110 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.292 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 1.782 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details '(North, Phillips & Mathews, 1968)' _exptl_absorpt_correction_T_min 0.924 _exptl_absorpt_correction_T_max 0.999 #------------------------------------------------------------------------------ # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku AFC7R' _diffrn_measurement_method \w-2\q _diffrn_reflns_number 3200 _diffrn_reflns_av_R_equivalents 0.026 _diffrn_reflns_theta_max 27.50 _diffrn_measured_fraction_theta_max 1.0012 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_full 1.0012 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 0 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 17 _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% 0.10 #------------------------------------------------------------------------------ # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > 0.0 sigma(F^2^). The weighted R-factor (wR), goodness of fit (S) and R-factor (gt) are based on F, with F set to zero for negative F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 2570 _reflns_number_gt 1283 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0487 _refine_ls_wR_factor_ref 0.0680 _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 2142 _refine_ls_number_parameters 236 _refine_ls_goodness_of_fit_ref 1.005 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo) + 0.00063|Fo|^2^]' _refine_ls_shift/su_max 0.0023 _refine_diff_density_max 0.66 _refine_diff_density_min -0.69 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details Flack _refine_ls_abs_structure_Flack -0.06(6) 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) ; 'O' 'O' 0.011 0.006 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'Se' 'Se' -0.093 2.226 ;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 Se(1) Se 0.2052(1) 0.904(2) 0.41957(7) 0.0525(3) Uani 1.00 d . . . O(1) O -0.0434(7) 0.914(2) 0.1990(5) 0.066(2) Uani 1.00 d . . . N(1) N 0.5052(9) 1.020(2) 0.3643(5) 0.036(2) Uani 1.00 d . . . C(1) C 0.349(1) 0.961(2) 0.3324(6) 0.036(2) Uani 1.00 d . . . C(2) C 0.291(1) 0.940(2) 0.2180(7) 0.034(2) Uani 1.00 d . . . C(3) C 0.096(1) 0.992(2) 0.1777(7) 0.049(2) Uani 1.00 d . . . C(4) C 0.065(1) 1.018(2) 0.0651(8) 0.055(3) Uani 1.00 d . . . C(5) C -0.059(1) 0.960(2) 0.0001(8) 0.067(4) Uani 1.00 d . . . C(6) C 0.174(2) 1.121(2) 0.0320(9) 0.084(4) Uani 1.00 d . . . C(7) C 0.304(1) 0.804(2) 0.1904(7) 0.043(3) Uani 1.00 d . . . C(8) C 0.501(2) 0.762(2) 0.1954(10) 0.069(4) Uani 1.00 d . . . C(9) C 0.583(3) 0.686(3) 0.255(1) 0.103(6) Uani 1.00 d . . . C(10) C 0.567(1) 1.056(2) 0.4710(7) 0.045(3) Uani 1.00 d . . . C(11) C 0.723(2) 0.974(2) 0.5251(9) 0.043(2) Uani 1.00 d . . . C(12) C 0.729(2) 0.851(2) 0.5039(9) 0.048(3) Uani 1.00 d . . . C(13) C 0.865(2) 0.780(2) 0.5576(8) 0.052(3) Uani 1.00 d . . . C(14) C 0.986(2) 0.830(2) 0.634(1) 0.060(4) Uani 1.00 d . . . C(15) C 0.989(2) 0.950(3) 0.661(1) 0.072(4) Uani 1.00 d . . . C(16) C 0.850(2) 1.026(2) 0.6058(8) 0.053(3) Uani 1.00 d . . . C(17) C 0.637(1) 1.052(2) 0.2972(7) 0.039(3) Uani 1.00 d . . . C(18) C 0.592(1) 1.174(2) 0.2394(8) 0.033(2) Uani 1.00 d . . . C(19) C 0.477(1) 1.260(2) 0.2669(7) 0.044(3) Uani 1.00 d . . . C(20) C 0.449(1) 1.371(2) 0.2137(8) 0.048(3) Uani 1.00 d . . . C(21) C 0.532(1) 1.393(2) 0.1308(7) 0.056(3) Uani 1.00 d . . . C(22) C 0.641(1) 1.306(2) 0.1036(7) 0.055(3) Uani 1.00 d . . . C(23) C 0.671(1) 1.194(2) 0.1550(7) 0.042(2) Uani 1.00 d . . . H(1) H -0.0099 0.8848 0.2664 0.0803 Uiso 1.00 calc . . . H(2) H 0.3730 0.9865 0.1846 0.0412 Uiso 1.00 calc . . . H(3) H 0.0867 1.0700 0.2116 0.0596 Uiso 1.00 calc . . . H(4) H -0.1266 0.8974 0.0224 0.0857 Uiso 1.00 calc . . . H(5) H -0.0806 0.9852 -0.0702 0.0857 Uiso 1.00 calc . . . H(6) H 0.0960 1.1874 0.0041 0.1017 Uiso 1.00 calc . . . H(7) H 0.2409 1.0933 -0.0175 0.1017 Uiso 1.00 calc . . . H(8) H 0.2590 1.1526 0.0897 0.1017 Uiso 1.00 calc . . . H(9) H 0.2380 0.7940 0.1224 0.0525 Uiso 1.00 calc . . . H(10) H 0.2506 0.7583 0.2361 0.0525 Uiso 1.00 calc . . . H(11) H 0.5645 0.7974 0.1456 0.0836 Uiso 1.00 calc . . . H(12) H 0.5273 0.6513 0.3070 0.1373 Uiso 1.00 calc . . . H(13) H 0.7082 0.6668 0.2535 0.1373 Uiso 1.00 calc . . . H(14) H 0.6092 1.1407 0.4729 0.0564 Uiso 1.00 calc . . . H(15) H 0.4672 1.0525 0.5060 0.0564 Uiso 1.00 calc . . . H(16) H 0.6421 0.8165 0.4513 0.0593 Uiso 1.00 calc . . . H(17) H 0.8723 0.6983 0.5407 0.0632 Uiso 1.00 calc . . . H(18) H 1.0767 0.7783 0.6723 0.0739 Uiso 1.00 calc . . . H(19) H 1.0764 0.9836 0.7138 0.0849 Uiso 1.00 calc . . . H(20) H 0.8450 1.1127 0.6226 0.0667 Uiso 1.00 calc . . . H(21) H 0.6399 0.9901 0.2493 0.0494 Uiso 1.00 calc . . . H(22) H 0.7559 1.0629 0.3385 0.0494 Uiso 1.00 calc . . . H(23) H 0.4165 1.2474 0.3231 0.0540 Uiso 1.00 calc . . . H(24) H 0.3724 1.4342 0.2351 0.0610 Uiso 1.00 calc . . . H(25) H 0.5105 1.4704 0.0941 0.0677 Uiso 1.00 calc . . . H(26) H 0.7014 1.3238 0.0479 0.0649 Uiso 1.00 calc . . . H(27) H 0.7463 1.1359 0.1325 0.0531 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 Se(1) 0.0626(6) 0.0469(5) 0.0567(5) -0.0008(8) 0.0338(4) 0.0084(8) O(1) 0.032(3) 0.083(5) 0.085(4) -0.014(5) 0.016(3) -0.007(7) N(1) 0.034(3) 0.033(4) 0.037(3) 0.007(3) -0.001(3) 0.012(3) C(1) 0.037(4) 0.022(4) 0.048(3) 0.005(3) 0.009(3) -0.001(4) C(2) 0.030(4) 0.028(5) 0.047(4) 0.002(3) 0.009(3) 0.004(4) C(3) 0.027(4) 0.053(6) 0.067(5) 0.015(4) 0.011(4) -0.005(5) C(4) 0.048(6) 0.046(6) 0.065(4) 0.014(4) -0.007(4) -0.013(5) C(5) 0.060(7) 0.069(8) 0.065(7) -0.012(5) -0.009(5) -0.015(6) C(6) 0.098(10) 0.063(9) 0.075(8) -0.031(7) -0.027(7) 0.029(7) C(7) 0.064(5) 0.032(5) 0.035(5) -0.002(5) 0.013(5) -0.009(4) C(8) 0.064(6) 0.056(7) 0.086(9) 0.009(6) 0.008(6) -0.017(6) C(9) 0.12(1) 0.06(1) 0.12(1) 0.060(10) -0.01(1) -0.012(8) C(10) 0.045(5) 0.051(6) 0.037(4) 0.012(4) 0.003(4) 0.003(4) C(11) 0.041(6) 0.048(4) 0.041(6) 0.008(4) 0.011(4) 0.008(5) C(12) 0.047(7) 0.047(4) 0.046(7) 0.006(5) -0.003(5) 0.007(5) C(13) 0.046(6) 0.052(7) 0.060(7) 0.013(5) 0.014(4) 0.020(5) C(14) 0.018(6) 0.084(8) 0.072(8) 0.012(6) -0.005(5) 0.040(6) C(15) 0.064(8) 0.093(9) 0.052(7) 0.011(7) -0.012(6) 0.012(6) C(16) 0.062(7) 0.056(7) 0.040(6) -0.011(5) 0.007(4) 0.003(5) C(17) 0.028(5) 0.041(5) 0.046(6) 0.003(4) 0.006(4) 0.002(4) C(18) 0.024(5) 0.034(5) 0.041(5) -0.018(3) 0.003(4) -0.007(4) C(19) 0.057(6) 0.041(5) 0.037(5) 0.015(4) 0.017(5) 0.003(4) C(20) 0.054(6) 0.033(5) 0.054(5) -0.001(4) 0.003(4) -0.004(4) C(21) 0.066(6) 0.046(7) 0.049(5) -0.009(5) -0.006(4) 0.031(6) C(22) 0.055(7) 0.073(6) 0.035(5) -0.010(5) 0.004(5) 0.015(5) C(23) 0.019(4) 0.066(6) 0.038(5) -0.006(5) -0.003(3) 0.002(4) #------------------------------------------------------------------------------ _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction 'teXsan Ver. 1.11' _computing_structure_solution SHELXS86 _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 Se(1) C(1) 1.825(8) . . yes O(1) C(3) 1.41(1) . . yes O(1) H(1) 0.944 . . no N(1) C(1) 1.33(1) . . yes N(1) C(10) 1.46(1) . . yes N(1) C(17) 1.49(1) . . yes C(1) C(2) 1.52(1) . . yes C(2) C(3) 1.56(1) . . yes C(2) C(7) 1.53(1) . . yes C(2) H(2) 0.965 . . no C(3) C(4) 1.50(1) . . yes C(3) H(3) 0.971 . . no C(4) C(5) 1.30(1) . . yes C(4) C(6) 1.50(2) . . yes C(5) H(4) 0.928 . . no C(5) H(5) 0.960 . . no C(6) H(6) 0.962 . . no C(6) H(7) 0.944 . . no C(6) H(8) 0.965 . . no C(7) C(8) 1.52(1) . . yes C(7) H(9) 0.954 . . no C(7) H(10) 0.932 . . no C(8) C(9) 1.23(2) . . yes C(8) H(11) 0.965 . . no C(9) H(12) 0.952 . . no C(9) H(13) 0.958 . . no C(10) C(11) 1.53(2) . . yes C(10) H(14) 0.974 . . no C(10) H(15) 0.948 . . no C(11) C(12) 1.37(1) . . yes C(11) C(16) 1.41(2) . . yes C(12) C(13) 1.37(2) . . yes C(12) H(16) 0.937 . . no C(13) C(14) 1.34(2) . . yes C(13) H(17) 0.921 . . no C(14) C(15) 1.35(2) . . yes C(14) H(18) 0.948 . . no C(15) C(16) 1.42(2) . . yes C(15) H(19) 0.945 . . no C(16) H(20) 0.975 . . no C(17) C(18) 1.54(1) . . yes C(17) H(21) 0.931 . . no C(17) H(22) 0.957 . . no C(18) C(19) 1.37(1) . . yes C(18) C(23) 1.38(1) . . yes C(19) C(20) 1.39(1) . . yes C(19) H(23) 0.952 . . no C(20) C(21) 1.38(1) . . yes C(20) H(24) 0.973 . . no C(21) C(22) 1.34(2) . . yes C(21) H(25) 0.975 . . no C(22) C(23) 1.39(1) . . yes C(22) H(26) 0.956 . . no C(23) H(27) 0.929 . . no #------------------------------------------------------------------------------ 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(3) O(1) H(1) 108.8 . . . no C(1) N(1) C(10) 122.6(7) . . . yes C(1) N(1) C(17) 124.0(7) . . . yes C(10) N(1) C(17) 113.4(7) . . . yes Se(1) C(1) N(1) 122.6(6) . . . yes Se(1) C(1) C(2) 119.8(6) . . . yes N(1) C(1) C(2) 117.5(7) . . . yes C(1) C(2) C(3) 111.3(7) . . . yes C(1) C(2) C(7) 111.7(7) . . . yes C(1) C(2) H(2) 107.3 . . . no C(3) C(2) C(7) 111.5(8) . . . yes C(3) C(2) H(2) 106.1 . . . no C(7) C(2) H(2) 108.8 . . . no O(1) C(3) C(2) 112.8(8) . . . yes O(1) C(3) C(4) 109.3(8) . . . yes O(1) C(3) H(3) 107.9 . . . no C(2) C(3) C(4) 112.0(7) . . . yes C(2) C(3) H(3) 107.5 . . . no C(4) C(3) H(3) 107.0 . . . no C(3) C(4) C(5) 122(1) . . . yes C(3) C(4) C(6) 116.2(9) . . . yes C(5) C(4) C(6) 121(1) . . . yes C(4) C(5) H(4) 119.9 . . . no C(4) C(5) H(5) 118.9 . . . no H(4) C(5) H(5) 121.2 . . . no C(4) C(6) H(6) 110.9 . . . no C(4) C(6) H(7) 110.9 . . . no C(4) C(6) H(8) 110.2 . . . no H(6) C(6) H(7) 108.9 . . . no H(6) C(6) H(8) 107.2 . . . no H(7) C(6) H(8) 108.7 . . . no C(2) C(7) C(8) 112.6(9) . . . yes C(2) C(7) H(9) 107.2 . . . no C(2) C(7) H(10) 107.6 . . . no C(8) C(7) H(9) 109.3 . . . no C(8) C(7) H(10) 109.6 . . . no H(9) C(7) H(10) 110.6 . . . no C(7) C(8) C(9) 126(1) . . . yes C(7) C(8) H(11) 116.2 . . . no C(9) C(8) H(11) 117.5 . . . no C(8) C(9) H(12) 120.4 . . . no C(8) C(9) H(13) 120.5 . . . no H(12) C(9) H(13) 118.9 . . . no N(1) C(10) C(11) 112.1(8) . . . yes N(1) C(10) H(14) 108.7 . . . no N(1) C(10) H(15) 109.6 . . . no C(11) C(10) H(14) 108.9 . . . no C(11) C(10) H(15) 109.8 . . . no H(14) C(10) H(15) 107.6 . . . no C(10) C(11) C(12) 121(1) . . . yes C(10) C(11) C(16) 118(1) . . . yes C(12) C(11) C(16) 120(1) . . . yes C(11) C(12) C(13) 119(1) . . . yes C(11) C(12) H(16) 120.0 . . . no C(13) C(12) H(16) 120.5 . . . no C(12) C(13) C(14) 120(1) . . . yes C(12) C(13) H(17) 119.2 . . . no C(14) C(13) H(17) 120.7 . . . no C(13) C(14) C(15) 124(1) . . . yes C(13) C(14) H(18) 118.8 . . . no C(15) C(14) H(18) 117.0 . . . no C(14) C(15) C(16) 116(1) . . . yes C(14) C(15) H(19) 123.3 . . . no C(16) C(15) H(19) 119.8 . . . no C(11) C(16) C(15) 119(1) . . . yes C(11) C(16) H(20) 120.9 . . . no C(15) C(16) H(20) 120.0 . . . no N(1) C(17) C(18) 113.4(7) . . . yes N(1) C(17) H(21) 109.9 . . . no N(1) C(17) H(22) 108.9 . . . no C(18) C(17) H(21) 108.1 . . . no C(18) C(17) H(22) 106.1 . . . no H(21) C(17) H(22) 110.4 . . . no C(17) C(18) C(19) 123.2(8) . . . yes C(17) C(18) C(23) 117.2(8) . . . yes C(19) C(18) C(23) 119.7(9) . . . yes C(18) C(19) C(20) 119.7(8) . . . yes C(18) C(19) H(23) 121.5 . . . no C(20) C(19) H(23) 118.8 . . . no C(19) C(20) C(21) 120.8(10) . . . yes C(19) C(20) H(24) 120.1 . . . no C(21) C(20) H(24) 119.1 . . . no C(20) C(21) C(22) 118(1) . . . yes C(20) C(21) H(25) 119.6 . . . no C(22) C(21) H(25) 121.8 . . . no C(21) C(22) C(23) 122.1(9) . . . yes C(21) C(22) H(26) 117.3 . . . no C(23) C(22) H(26) 120.5 . . . no C(18) C(23) C(22) 119.0(10) . . . yes C(18) C(23) H(27) 121.8 . . . no C(22) C(23) H(27) 119.1 . . . 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 Se(1) C(1) N(1) C(10) -6(1) . . . . yes Se(1) C(1) N(1) C(17) 171.5(6) . . . . yes Se(1) C(1) C(2) C(3) 55.8(9) . . . . yes Se(1) C(1) C(2) C(7) -69.5(9) . . . . yes O(1) C(3) C(2) C(1) -78.5(9) . . . . yes O(1) C(3) C(2) C(7) 46(1) . . . . yes O(1) C(3) C(4) C(5) -8(1) . . . . yes O(1) C(3) C(4) C(6) 166.3(10) . . . . yes N(1) C(1) C(2) C(3) -125.0(8) . . . . yes N(1) C(1) C(2) C(7) 109.7(9) . . . . yes N(1) C(10) C(11) C(12) -35(1) . . . . yes N(1) C(10) C(11) C(16) 151(1) . . . . yes N(1) C(17) C(18) C(19) 17(1) . . . . yes N(1) C(17) C(18) C(23) -161.7(8) . . . . yes C(1) N(1) C(10) C(11) 105.9(10) . . . . yes C(1) N(1) C(17) C(18) 84(1) . . . . yes C(1) C(2) C(3) C(4) 157.6(8) . . . . yes C(1) C(2) C(7) C(8) -74(1) . . . . yes C(2) C(1) N(1) C(10) 174.1(7) . . . . yes C(2) C(1) N(1) C(17) -7(1) . . . . yes C(2) C(3) C(4) C(5) 117(1) . . . . yes C(2) C(3) C(4) C(6) -67(1) . . . . yes C(2) C(7) C(8) C(9) 114(1) . . . . yes C(3) C(2) C(7) C(8) 160.5(8) . . . . yes C(4) C(3) C(2) C(7) -76(1) . . . . yes C(10) N(1) C(17) C(18) -96.7(8) . . . . yes C(10) C(11) C(12) C(13) -176.7(9) . . . . yes C(10) C(11) C(16) C(15) 176(1) . . . . yes C(11) C(10) N(1) C(17) -72(1) . . . . yes C(11) C(12) C(13) C(14) 3(2) . . . . yes C(11) C(16) C(15) C(14) -2(2) . . . . yes C(12) C(11) C(16) C(15) 3(2) . . . . yes C(12) C(13) C(14) C(15) -3(2) . . . . yes C(13) C(12) C(11) C(16) -3(2) . . . . yes C(13) C(14) C(15) C(16) 2(2) . . . . yes C(17) C(18) C(19) C(20) 176.9(9) . . . . yes C(17) C(18) C(23) C(22) -176.9(9) . . . . yes C(18) C(19) C(20) C(21) 2(1) . . . . yes C(18) C(23) C(22) C(21) -2(1) . . . . yes C(19) C(18) C(23) C(22) 4(1) . . . . yes C(19) C(20) C(21) C(22) 0(1) . . . . yes C(20) C(19) C(18) C(23) -4(1) . . . . yes C(20) C(21) C(22) C(23) 0(1) . . . . yes C(20) C(21) C(22) C(23) 0(1) . . . . 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 O(1) C(17) 3.28(1) . 1_455 ? C(9) C(21) 3.58(2) . 1_545 ? C(9) C(20) 3.59(2) . 1_545 ? #------------------------------------------------------------------------------ #------------------------------------------------------------------------------