Supplementary Material (ESI) for Chemical Communications This journal is © The Royal Society of Chemistry 2002 data_global _journal_coden_Cambridge 182 loop_ _publ_author_name 'Waro Nakanishi' 'Satoko Hayashi' 'Norio Itoh' _publ_contact_author_name 'Prof Waro Nakanishi' _publ_contact_author_address ; Department of Material Science and Chemistry, Faculty of Systems Engineering Wakayama University, 930 Sakaedani Wakayama 640-8510 JAPAN ; _publ_contact_author_email 'NAKANISI@SYS.WAKAYAMA-U.AC.JP' _publ_requested_journal 'Chemical Communications' _publ_section_title ; First Linear Alignment of Five C|Se---O---Se|C Atoms in Anthraquinone and 9-(Methoxy)anthracene Bearing Phenylselanyl Groups at 1,8-Positions ; data_1_8-Bis(phenylselanyl)anthraquinone _database_code_CSD 175767 #------------------------------------------------------------------------------ _audit_creation_date 'Tue Oct 22 19:42:25 2002' _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 'DIRDIF92 (PATTY)' _computing_structure_refinement 'teXsan' _computing_publication_material 'teXsan' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _chemical_compound_source ? _chemical_name_common ? _chemical_formula_weight 518.33 _chemical_formula_analytical ? _chemical_formula_sum 'C26 H16 O2 Se2 ' _chemical_formula_moiety 'C26 H16 O2 Se2 ' _chemical_formula_structural ? _chemical_melting_point ? #------------------------------------------------------------------------------ _cell_length_a 7.412(2) _cell_length_b 16.002(2) _cell_length_c 17.682(2) _cell_angle_alpha 90 _cell_angle_beta 93.58(2) _cell_angle_gamma 90 _cell_volume 2092.9(7) _cell_formula_units_Z 4 _cell_measurement_temperature 298.2 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 14.5 _cell_measurement_theta_max 15.0 #------------------------------------------------------------------------------ _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/n ' _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,1/2-z -x,-y,-z 1/2+x,1/2-y,1/2+z _exptl_crystal_description 'needle' _exptl_crystal_colour 'dark' _exptl_crystal_size_max 3.000 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.100 _exptl_crystal_density_diffrn 1.645 _exptl_crystal_density_meas 'not measured' _exptl_crystal_F_000 1024.00 _exptl_absorpt_coefficient_mu 3.554 _exptl_absorpt_correction_type '\y scans(North,Phillips & Mathews,1968)' _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.730 _exptl_special_details ; ? ; #------------------------------------------------------------------------------ _diffrn_special_details ; ? ; _diffrn_ambient_temperature 298.2 _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'Rigaku rotating anode' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'scintillation counter' _diffrn_measurement_device 'Rigaku AFC5R' _diffrn_measurement_method \w-2\q _diffrn_standards_number 3 _diffrn_standards_interval_count 200 _diffrn_standards_decay_% -0.44 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 4 0 0 0 -6 0 0 0 4 _diffrn_reflns_number 5362 _reflns_number_total 4992 _reflns_number_observed 2756 _reflns_observed_criterion >1.5sigma(I) _diffrn_reflns_av_R_equivalents 0.057 _diffrn_reflns_av_sigmaI/netI 0.130 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 0 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 2.55 _diffrn_reflns_theta_max 27.50 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_orient_matrix_UB_11 0.02405 _diffrn_orient_matrix_UB_12 0.05956 _diffrn_orient_matrix_UB_13 -0.01322 _diffrn_orient_matrix_UB_21 0.03943 _diffrn_orient_matrix_UB_22 -0.01804 _diffrn_orient_matrix_UB_23 -0.05054 _diffrn_orient_matrix_UB_31 -0.12705 _diffrn_orient_matrix_UB_32 0.00567 _diffrn_orient_matrix_UB_33 -0.02195 #------------------------------------------------------------------------------ loop_ _atom_type_symbol _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C 0 104 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; H 0 64 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; O 0 8 0.011 0.006 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; Se 0 8 -0.093 2.226 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #------------------------------------------------------------------------------ loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_calc_attached_atom _atom_site_occupancy _atom_site_refinement_flags Se(1) 0.17404(9) 0.25198(5) 0.42044(4) 0.0528(2) Uani d . 1.00 . Se(2) -0.36756(9) 0.38684(5) 0.54941(4) 0.0488(2) Uani d . 1.00 . O(1) -0.0942(6) 0.2906(3) 0.5098(3) 0.058(2) Uani d . 1.00 . O(2) -0.1505(6) 0.0194(3) 0.6823(3) 0.075(2) Uani d . 1.00 . C(1) 0.1572(8) 0.1609(4) 0.4904(4) 0.044(2) Uani d . 1.00 . C(2) 0.2772(9) 0.0946(5) 0.4902(4) 0.060(3) Uani d . 1.00 . C(3) 0.2691(10) 0.0284(5) 0.5386(5) 0.075(3) Uani d . 1.00 . C(4) 0.1331(10) 0.0256(5) 0.5890(4) 0.063(3) Uani d . 1.00 . C(5) 0.0088(9) 0.0888(4) 0.5903(4) 0.047(2) Uani d . 1.00 . C(6) -0.1415(10) 0.0798(4) 0.6417(4) 0.049(2) Uani d . 1.00 . C(7) -0.2808(9) 0.1469(4) 0.6403(4) 0.045(2) Uani d . 1.00 . C(8) -0.4260(10) 0.1356(4) 0.6844(4) 0.060(3) Uani d . 1.00 . C(9) -0.5553(10) 0.1962(5) 0.6853(4) 0.068(3) Uani d . 1.00 . C(10) -0.5390(9) 0.2692(5) 0.6457(4) 0.060(3) Uani d . 1.00 . C(11) -0.3907(9) 0.2830(4) 0.6020(3) 0.045(2) Uani d . 1.00 . C(12) -0.2621(8) 0.2190(4) 0.5979(3) 0.038(2) Uani d . 1.00 . C(13) -0.1093(9) 0.2271(4) 0.5477(4) 0.040(2) Uani d . 1.00 . C(14) 0.0209(8) 0.1582(4) 0.5426(4) 0.039(2) Uani d . 1.00 . C(15) 0.3610(8) 0.2075(4) 0.3613(4) 0.041(2) Uani d . 1.00 . C(16) 0.5388(9) 0.2234(4) 0.3803(4) 0.057(3) Uani d . 1.00 . C(17) 0.6714(9) 0.1894(5) 0.3365(5) 0.064(3) Uani d . 1.00 . C(18) 0.622(1) 0.1418(5) 0.2742(4) 0.070(3) Uani d . 1.00 . C(19) 0.445(1) 0.1279(5) 0.2551(4) 0.073(3) Uani d . 1.00 . C(20) 0.3134(9) 0.1608(5) 0.2982(4) 0.061(3) Uani d . 1.00 . C(21) -0.5593(8) 0.4499(4) 0.5912(4) 0.039(2) Uani d . 1.00 . C(22) -0.5146(9) 0.5090(5) 0.6450(4) 0.055(3) Uani d . 1.00 . C(23) -0.646(1) 0.5605(5) 0.6711(4) 0.075(3) Uani d . 1.00 . C(24) -0.820(1) 0.5536(5) 0.6428(4) 0.067(3) Uani d . 1.00 . C(25) -0.8696(9) 0.4940(5) 0.5906(4) 0.059(3) Uani d . 1.00 . C(26) -0.7376(10) 0.4414(4) 0.5642(4) 0.052(3) Uani d . 1.00 . H(1) 0.3776 0.1002 0.4571 0.0380 Uiso calc . 1.00 . H(2) 0.3600 -0.0172 0.5380 0.0918 Uiso calc . 1.00 . H(3) 0.1211 -0.0251 0.6232 0.0768 Uiso calc . 1.00 . H(4) -0.4398 0.0822 0.7135 0.0726 Uiso calc . 1.00 . H(5) -0.6667 0.1876 0.7119 0.0380 Uiso calc . 1.00 . H(6) -0.6352 0.3130 0.6492 0.0700 Uiso calc . 1.00 . H(7) 0.5784 0.2659 0.4179 0.0380 Uiso calc . 1.00 . H(8) 0.7983 0.1917 0.3541 0.0380 Uiso calc . 1.00 . H(9) 0.7096 0.1193 0.2408 0.0380 Uiso calc . 1.00 . H(10) 0.4146 0.0903 0.2095 0.0910 Uiso calc . 1.00 . H(11) 0.1800 0.1489 0.2830 0.0734 Uiso calc . 1.00 . H(12) -0.3877 0.5148 0.6649 0.0622 Uiso calc . 1.00 . H(13) -0.6351 0.6117 0.7014 0.0380 Uiso calc . 1.00 . H(14) -0.9164 0.5850 0.6644 0.0380 Uiso calc . 1.00 . H(15) -0.9990 0.4877 0.5717 0.0694 Uiso calc . 1.00 . H(16) -0.7726 0.3961 0.5255 0.0601 Uiso calc . 1.00 . 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) 0.0479(4) 0.0478(5) 0.0650(5) 0.0089(4) 0.0227(4) 0.0038(5) Se(2) 0.0513(4) 0.0424(5) 0.0551(5) 0.0077(4) 0.0225(4) 0.0045(4) O(1) 0.060(3) 0.045(3) 0.075(4) 0.018(3) 0.036(3) 0.018(3) O(2) 0.094(4) 0.065(4) 0.067(4) 0.016(3) 0.023(3) 0.032(3) C(1) 0.036(4) 0.040(5) 0.057(5) 0.005(4) 0.004(4) -0.002(4) C(2) 0.039(4) 0.061(6) 0.081(6) 0.016(4) 0.018(4) 0.007(5) C(3) 0.065(6) 0.061(6) 0.100(7) 0.035(5) 0.013(5) 0.022(6) C(4) 0.061(5) 0.055(6) 0.073(6) 0.006(5) 0.007(5) 0.020(5) C(5) 0.053(5) 0.043(5) 0.046(5) 0.015(4) 0.001(4) 0.007(4) C(6) 0.062(5) 0.051(5) 0.033(4) -0.006(4) 0.005(4) 0.010(4) C(7) 0.046(5) 0.046(5) 0.044(5) 0.003(4) 0.006(4) 0.004(4) C(8) 0.069(5) 0.048(6) 0.067(5) 0.001(4) 0.030(4) 0.015(4) C(9) 0.060(5) 0.073(7) 0.076(6) -0.002(5) 0.045(5) 0.012(5) C(10) 0.058(5) 0.059(6) 0.065(5) 0.014(4) 0.035(4) 0.008(4) C(11) 0.055(5) 0.044(5) 0.038(4) 0.005(4) 0.013(4) 0.000(4) C(12) 0.043(4) 0.033(4) 0.038(4) -0.003(4) 0.005(3) 0.001(3) C(13) 0.041(4) 0.034(5) 0.046(5) -0.002(3) 0.006(3) -0.005(4) C(14) 0.031(4) 0.039(5) 0.048(5) 0.007(4) 0.002(4) -0.002(4) C(15) 0.041(4) 0.039(4) 0.044(5) 0.002(4) 0.012(4) -0.005(4) C(16) 0.043(5) 0.053(6) 0.075(6) -0.010(4) 0.008(4) -0.018(4) C(17) 0.036(5) 0.081(7) 0.078(6) 0.008(4) 0.014(4) 0.007(5) C(18) 0.075(6) 0.077(7) 0.061(6) 0.006(5) 0.041(5) -0.005(5) C(19) 0.094(7) 0.070(7) 0.057(5) -0.006(6) 0.018(5) -0.021(5) C(20) 0.052(5) 0.073(6) 0.058(5) 0.003(4) 0.011(4) -0.011(5) C(21) 0.036(4) 0.041(5) 0.040(4) 0.011(4) 0.006(3) 0.001(4) C(22) 0.052(5) 0.061(6) 0.051(5) 0.017(4) 0.001(4) -0.003(4) C(23) 0.091(7) 0.060(6) 0.075(6) 0.025(6) 0.018(5) -0.019(5) C(24) 0.075(6) 0.076(7) 0.055(6) 0.041(6) 0.032(5) 0.011(5) C(25) 0.041(5) 0.079(7) 0.056(6) 0.006(5) 0.013(4) 0.021(5) C(26) 0.055(5) 0.051(5) 0.052(5) -0.003(4) 0.014(4) -0.003(4) #------------------------------------------------------------------------------ _refine_special_details ; ? ; _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme 'w = 1/[\s^2^(Fo) + 0.00001|Fo|^2^]' _refine_ls_hydrogen_treatment noref _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 2756 _refine_ls_number_parameters 271 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all ? _refine_ls_R_factor_obs 0.0464 _refine_ls_wR_factor_all ? _refine_ls_wR_factor_obs 0.0291 _refine_ls_goodness_of_fit_all ? _refine_ls_goodness_of_fit_obs 1.507 _refine_ls_shift/esd_max 0.0000 _refine_ls_shift/esd_mean 0.0000 _refine_diff_density_min -0.50 _refine_diff_density_max 0.58 #------------------------------------------------------------------------------ _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) 1.922(7) 1_555 1_555 yes Se(1) C(15) 1.924(6) 1_555 1_555 yes Se(2) C(11) 1.917(6) 1_555 1_555 yes Se(2) C(21) 1.927(6) 1_555 1_555 yes O(1) C(13) 1.225(7) 1_555 1_555 yes O(2) C(6) 1.209(7) 1_555 1_555 yes C(1) C(2) 1.385(8) 1_555 1_555 yes C(1) C(14) 1.411(7) 1_555 1_555 yes C(2) C(3) 1.366(9) 1_555 1_555 yes C(3) C(4) 1.387(9) 1_555 1_555 yes C(4) C(5) 1.369(8) 1_555 1_555 yes C(5) C(6) 1.489(8) 1_555 1_555 yes C(5) C(14) 1.400(8) 1_555 1_555 yes C(6) C(7) 1.488(8) 1_555 1_555 yes C(7) C(8) 1.380(8) 1_555 1_555 yes C(7) C(12) 1.388(8) 1_555 1_555 yes C(8) C(9) 1.365(9) 1_555 1_555 yes C(9) C(10) 1.372(9) 1_555 1_555 yes C(10) C(11) 1.399(7) 1_555 1_555 yes C(11) C(12) 1.404(8) 1_555 1_555 yes C(12) C(13) 1.487(7) 1_555 1_555 yes C(13) C(14) 1.472(8) 1_555 1_555 yes C(15) C(16) 1.363(8) 1_555 1_555 yes C(15) C(20) 1.370(8) 1_555 1_555 yes C(16) C(17) 1.399(8) 1_555 1_555 yes C(17) C(18) 1.370(9) 1_555 1_555 yes C(18) C(19) 1.349(10) 1_555 1_555 yes C(19) C(20) 1.380(9) 1_555 1_555 yes C(21) C(22) 1.368(8) 1_555 1_555 yes C(21) C(26) 1.384(8) 1_555 1_555 yes C(22) C(23) 1.375(9) 1_555 1_555 yes C(23) C(24) 1.364(10) 1_555 1_555 yes C(24) C(25) 1.361(10) 1_555 1_555 yes C(25) C(26) 1.392(9) 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) Se(1) C(15) 98.5(3) 1_555 1_555 1_555 yes C(11) Se(2) C(21) 100.2(3) 1_555 1_555 1_555 yes Se(1) C(1) C(2) 120.7(5) 1_555 1_555 1_555 yes Se(1) C(1) C(14) 121.5(5) 1_555 1_555 1_555 yes C(2) C(1) C(14) 117.8(6) 1_555 1_555 1_555 yes C(1) C(2) C(3) 122.5(6) 1_555 1_555 1_555 yes C(1) C(2) H(1) 116.4(7) 1_555 1_555 1_555 no C(3) C(2) H(1) 120.7(7) 1_555 1_555 1_555 no C(2) C(3) C(4) 119.4(7) 1_555 1_555 1_555 yes C(2) C(3) H(2) 120.4(8) 1_555 1_555 1_555 no C(4) C(3) H(2) 120.3(8) 1_555 1_555 1_555 no C(3) C(4) C(5) 120.2(7) 1_555 1_555 1_555 yes C(3) C(4) H(3) 120.0(8) 1_555 1_555 1_555 no C(5) C(4) H(3) 119.6(7) 1_555 1_555 1_555 no C(4) C(5) C(6) 118.0(7) 1_555 1_555 1_555 yes C(4) C(5) C(14) 120.5(6) 1_555 1_555 1_555 yes C(6) C(5) C(14) 121.5(6) 1_555 1_555 1_555 yes O(2) C(6) C(5) 120.7(7) 1_555 1_555 1_555 yes O(2) C(6) C(7) 121.6(6) 1_555 1_555 1_555 yes C(5) C(6) C(7) 117.7(6) 1_555 1_555 1_555 yes C(6) C(7) C(8) 117.4(6) 1_555 1_555 1_555 yes C(6) C(7) C(12) 121.1(6) 1_555 1_555 1_555 yes C(8) C(7) C(12) 121.5(6) 1_555 1_555 1_555 yes C(7) C(8) C(9) 119.1(6) 1_555 1_555 1_555 yes C(7) C(8) H(4) 120.6(7) 1_555 1_555 1_555 no C(9) C(8) H(4) 120.3(7) 1_555 1_555 1_555 no C(8) C(9) C(10) 121.0(6) 1_555 1_555 1_555 yes C(8) C(9) H(5) 121.1(8) 1_555 1_555 1_555 no C(10) C(9) H(5) 117.8(8) 1_555 1_555 1_555 no C(9) C(10) C(11) 120.9(6) 1_555 1_555 1_555 yes C(9) C(10) H(6) 118.4(7) 1_555 1_555 1_555 no C(11) C(10) H(6) 120.7(7) 1_555 1_555 1_555 no Se(2) C(11) C(10) 120.1(5) 1_555 1_555 1_555 yes Se(2) C(11) C(12) 121.7(5) 1_555 1_555 1_555 yes C(10) C(11) C(12) 118.3(6) 1_555 1_555 1_555 yes C(7) C(12) C(11) 119.1(6) 1_555 1_555 1_555 yes C(7) C(12) C(13) 120.0(6) 1_555 1_555 1_555 yes C(11) C(12) C(13) 120.8(6) 1_555 1_555 1_555 yes O(1) C(13) C(12) 119.8(6) 1_555 1_555 1_555 yes O(1) C(13) C(14) 120.3(6) 1_555 1_555 1_555 yes C(12) C(13) C(14) 119.8(6) 1_555 1_555 1_555 yes C(1) C(14) C(5) 119.5(6) 1_555 1_555 1_555 yes C(1) C(14) C(13) 121.1(6) 1_555 1_555 1_555 yes C(5) C(14) C(13) 119.4(6) 1_555 1_555 1_555 yes Se(1) C(15) C(16) 121.0(5) 1_555 1_555 1_555 yes Se(1) C(15) C(20) 119.1(5) 1_555 1_555 1_555 yes C(16) C(15) C(20) 119.9(6) 1_555 1_555 1_555 yes C(15) C(16) C(17) 119.5(7) 1_555 1_555 1_555 yes C(15) C(16) H(7) 122.6(7) 1_555 1_555 1_555 no C(17) C(16) H(7) 117.0(7) 1_555 1_555 1_555 no C(16) C(17) C(18) 120.0(7) 1_555 1_555 1_555 yes C(16) C(17) H(8) 120.4(8) 1_555 1_555 1_555 no C(18) C(17) H(8) 119.0(8) 1_555 1_555 1_555 no C(17) C(18) C(19) 120.0(7) 1_555 1_555 1_555 yes C(17) C(18) H(9) 122.5(9) 1_555 1_555 1_555 no C(19) C(18) H(9) 117.5(9) 1_555 1_555 1_555 no C(18) C(19) C(20) 120.6(7) 1_555 1_555 1_555 yes C(18) C(19) H(10) 117.3(8) 1_555 1_555 1_555 no C(20) C(19) H(10) 122.0(8) 1_555 1_555 1_555 no C(15) C(20) C(19) 120.1(7) 1_555 1_555 1_555 yes C(15) C(20) H(11) 120.7(7) 1_555 1_555 1_555 no C(19) C(20) H(11) 119.2(8) 1_555 1_555 1_555 no Se(2) C(21) C(22) 118.5(5) 1_555 1_555 1_555 yes Se(2) C(21) C(26) 121.9(5) 1_555 1_555 1_555 yes C(22) C(21) C(26) 119.5(6) 1_555 1_555 1_555 yes C(21) C(22) C(23) 120.2(7) 1_555 1_555 1_555 yes C(21) C(22) H(12) 119.7(7) 1_555 1_555 1_555 no C(23) C(22) H(12) 120.1(8) 1_555 1_555 1_555 no C(22) C(23) C(24) 120.2(8) 1_555 1_555 1_555 yes C(22) C(23) H(13) 130.6(9) 1_555 1_555 1_555 no C(24) C(23) H(13) 108.0(8) 1_555 1_555 1_555 no C(23) C(24) C(25) 120.9(7) 1_555 1_555 1_555 yes C(23) C(24) H(14) 121.2(9) 1_555 1_555 1_555 no C(25) C(24) H(14) 117.3(9) 1_555 1_555 1_555 no C(24) C(25) C(26) 119.1(7) 1_555 1_555 1_555 yes C(24) C(25) H(15) 120.4(8) 1_555 1_555 1_555 no C(26) C(25) H(15) 120.4(8) 1_555 1_555 1_555 no C(21) C(26) C(25) 120.1(7) 1_555 1_555 1_555 yes C(21) C(26) H(16) 119.9(7) 1_555 1_555 1_555 no C(25) C(26) H(16) 120.0(8) 1_555 1_555 1_555 no #------------------------------------------------------------------------------ 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 Se(2) C(26) 3.520(7) 1_555 3_466 ? O(2) C(20) 3.153(9) 1_555 3_556 ? O(2) C(22) 3.221(9) 1_555 2_446 ? O(2) C(23) 3.35(1) 1_555 2_446 ? O(2) C(19) 3.443(9) 1_555 3_556 ? C(3) C(5) 3.52(1) 1_555 3_556 ? #------------------------------------------------------------------------------ #===END data_1_8-bis(phenylselanyl)-9-(methoxy)anthracene _database_code_CSD 175768 #------------------------------------------------------------------------------ _audit_creation_date 'Tue Oct 22 21:16:45 2002' _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 'DIRDIF92 (PATTY)' _computing_structure_refinement 'teXsan' _computing_publication_material 'teXsan' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _chemical_compound_source ? _chemical_name_common ? _chemical_formula_weight 518.37 _chemical_formula_analytical ? _chemical_formula_sum 'C27 H20 O Se2 ' _chemical_formula_moiety 'C27 H20 O Se2 ' _chemical_formula_structural ? _chemical_melting_point ? #------------------------------------------------------------------------------ _cell_length_a 10.930(3) _cell_length_b 13.673(4) _cell_length_c 8.052(2) _cell_angle_alpha 96.64(2) _cell_angle_beta 102.20(3) _cell_angle_gamma 106.48(2) _cell_volume 1107.9(6) _cell_formula_units_Z 2 _cell_measurement_temperature 298.2 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 14.7 _cell_measurement_theta_max 15.0 #------------------------------------------------------------------------------ _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1 ' _symmetry_Int_Tables_number 2 _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z _exptl_crystal_description 'plate' _exptl_crystal_colour 'yellow' _exptl_crystal_size_max 0.300 _exptl_crystal_size_mid 0.300 _exptl_crystal_size_min 0.200 _exptl_crystal_density_diffrn 1.554 _exptl_crystal_density_meas 'not measured' _exptl_crystal_F_000 516.00 _exptl_absorpt_coefficient_mu 3.354 _exptl_absorpt_correction_type '\y scans(North,Phillips & Mathews,1968)' _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.781 _exptl_special_details ; ? ; #------------------------------------------------------------------------------ _diffrn_special_details ; ? ; _diffrn_ambient_temperature 298.2 _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'Rigaku rotating anode' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'scintillation counter' _diffrn_measurement_device 'Rigaku AFC5R' _diffrn_measurement_method \w-2\q _diffrn_standards_number 3 _diffrn_standards_interval_count 200 _diffrn_standards_decay_% 1.05 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 3 0 0 0 -3 0 0 0 2 _diffrn_reflns_number 5462 _reflns_number_total 5102 _reflns_number_observed 2795 _reflns_observed_criterion >1.5sigma(I) _diffrn_reflns_av_R_equivalents 0.029 _diffrn_reflns_av_sigmaI/netI 0.102 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_limit_l_max 0 _diffrn_reflns_theta_min 2.63 _diffrn_reflns_theta_max 27.49 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_orient_matrix_UB_11 0.09259 _diffrn_orient_matrix_UB_12 0.04210 _diffrn_orient_matrix_UB_13 0.06360 _diffrn_orient_matrix_UB_21 0.00282 _diffrn_orient_matrix_UB_22 -0.05258 _diffrn_orient_matrix_UB_23 0.07612 _diffrn_orient_matrix_UB_31 0.03410 _diffrn_orient_matrix_UB_32 -0.03863 _diffrn_orient_matrix_UB_33 -0.08301 #------------------------------------------------------------------------------ loop_ _atom_type_symbol _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C 0 54 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; H 0 40 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; O 0 2 0.011 0.006 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; Se 0 4 -0.093 2.226 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #------------------------------------------------------------------------------ loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_calc_attached_atom _atom_site_occupancy _atom_site_refinement_flags Se(1) 0.18833(6) 0.40279(4) -0.03239(7) 0.0602(2) Uani d . 1.00 . Se(2) -0.15732(6) 0.02749(4) -0.22365(7) 0.0619(2) Uani d . 1.00 . O(1) 0.0395(3) 0.2077(2) -0.2085(4) 0.048(1) Uani d . 1.00 . C(1) 0.1540(5) 0.4132(4) -0.2738(6) 0.044(2) Uani d . 1.00 . C(2) 0.2154(5) 0.5027(4) -0.3238(6) 0.051(2) Uani d . 1.00 . C(3) 0.1845(5) 0.5164(4) -0.4958(7) 0.054(2) Uani d . 1.00 . C(4) 0.0892(5) 0.4410(4) -0.6179(6) 0.052(2) Uani d . 1.00 . C(5) 0.0219(5) 0.3454(4) -0.5765(6) 0.044(2) Uani d . 1.00 . C(6) -0.0758(5) 0.2681(4) -0.6995(6) 0.051(2) Uani d . 1.00 . C(7) -0.1448(5) 0.1750(4) -0.6624(6) 0.045(2) Uani d . 1.00 . C(8) -0.2496(5) 0.1003(4) -0.7911(6) 0.056(2) Uani d . 1.00 . C(9) -0.3177(6) 0.0112(4) -0.7524(7) 0.061(2) Uani d . 1.00 . C(10) -0.2889(5) -0.0088(4) -0.5828(7) 0.055(2) Uani d . 1.00 . C(11) -0.1885(5) 0.0586(4) -0.4540(6) 0.048(2) Uani d . 1.00 . C(12) -0.1105(5) 0.1545(3) -0.4893(6) 0.040(1) Uani d . 1.00 . C(13) -0.0051(5) 0.2305(4) -0.3693(6) 0.041(1) Uani d . 1.00 . C(14) 0.0580(5) 0.3281(3) -0.4011(6) 0.039(1) Uani d . 1.00 . C(15) 0.2753(5) 0.5471(4) 0.0683(6) 0.050(2) Uani d . 1.00 . C(16) 0.4094(7) 0.5851(6) 0.1347(8) 0.084(3) Uani d . 1.00 . C(17) 0.4665(7) 0.6899(7) 0.221(1) 0.112(3) Uani d . 1.00 . C(18) 0.3885(9) 0.7515(6) 0.2333(10) 0.104(3) Uani d . 1.00 . C(19) 0.2584(7) 0.7129(5) 0.1677(8) 0.075(2) Uani d . 1.00 . C(20) 0.2017(5) 0.6112(4) 0.0873(6) 0.055(2) Uani d . 1.00 . C(21) -0.2811(6) -0.1117(4) -0.2688(6) 0.054(2) Uani d . 1.00 . C(22) -0.2407(5) -0.1944(4) -0.3170(7) 0.062(2) Uani d . 1.00 . C(23) -0.3246(7) -0.2939(4) -0.3396(8) 0.073(2) Uani d . 1.00 . C(24) -0.4476(7) -0.3107(5) -0.3152(9) 0.082(2) Uani d . 1.00 . C(25) -0.4875(6) -0.2285(6) -0.2656(9) 0.090(3) Uani d . 1.00 . C(26) -0.4047(6) -0.1273(5) -0.2427(8) 0.070(2) Uani d . 1.00 . C(27) 0.1432(5) 0.1623(4) -0.2065(7) 0.068(2) Uani d . 1.00 . H(1) 0.2769 0.5585 -0.2312 0.0380 Uiso calc . 1.00 . H(2) 0.2202 0.5786 -0.5440 0.0380 Uiso calc . 1.00 . H(3) 0.0615 0.4647 -0.7251 0.0380 Uiso calc . 1.00 . H(4) -0.0979 0.2802 -0.8220 0.0612 Uiso calc . 1.00 . H(5) -0.2729 0.1109 -0.9090 0.0380 Uiso calc . 1.00 . H(6) -0.3827 -0.0450 -0.8421 0.0380 Uiso calc . 1.00 . H(7) -0.3331 -0.0725 -0.5478 0.0380 Uiso calc . 1.00 . H(8) 0.4616 0.5362 0.1502 0.0380 Uiso calc . 1.00 . H(9) 0.5596 0.7077 0.2774 0.0380 Uiso calc . 1.00 . H(10) 0.4296 0.8239 0.2954 0.1248 Uiso calc . 1.00 . H(11) 0.2131 0.7643 0.1983 0.0380 Uiso calc . 1.00 . H(12) 0.1044 0.5935 0.0442 0.0380 Uiso calc . 1.00 . H(13) -0.4416 -0.0708 -0.2208 0.0380 Uiso calc . 1.00 . H(14) -0.5790 -0.2416 -0.2467 0.1076 Uiso calc . 1.00 . H(15) -0.5071 -0.3818 -0.3286 0.0984 Uiso calc . 1.00 . H(16) -0.3011 -0.3559 -0.3765 0.0380 Uiso calc . 1.00 . H(17) -0.1527 -0.1945 -0.3285 0.0380 Uiso calc . 1.00 . H(18) 0.1684 0.1565 -0.0850 0.0380 Uiso calc . 1.00 . H(19) 0.2302 0.2054 -0.2062 0.0380 Uiso calc . 1.00 . H(20) 0.1064 0.0922 -0.2670 0.0380 Uiso calc . 1.00 . 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) 0.0801(5) 0.0514(4) 0.0402(3) 0.0112(3) 0.0104(3) 0.0078(3) Se(2) 0.0828(5) 0.0496(4) 0.0493(4) 0.0119(3) 0.0184(3) 0.0144(3) O(1) 0.055(2) 0.046(2) 0.041(2) 0.016(2) 0.007(2) 0.009(2) C(1) 0.046(3) 0.050(3) 0.039(3) 0.018(3) 0.015(3) 0.007(2) C(2) 0.051(4) 0.049(3) 0.047(3) 0.006(3) 0.018(3) 0.004(3) C(3) 0.066(4) 0.050(3) 0.054(4) 0.015(3) 0.029(3) 0.021(3) C(4) 0.062(4) 0.058(3) 0.047(3) 0.022(3) 0.027(3) 0.023(3) C(5) 0.046(3) 0.049(3) 0.044(3) 0.018(3) 0.020(3) 0.010(2) C(6) 0.065(4) 0.056(3) 0.037(3) 0.024(3) 0.016(3) 0.014(3) C(7) 0.048(3) 0.049(3) 0.040(3) 0.019(3) 0.014(3) 0.005(2) C(8) 0.065(4) 0.064(4) 0.034(3) 0.020(3) 0.005(3) 0.008(3) C(9) 0.065(4) 0.055(4) 0.050(3) 0.009(3) 0.004(3) -0.004(3) C(10) 0.063(4) 0.045(3) 0.055(4) 0.012(3) 0.017(3) 0.013(3) C(11) 0.055(4) 0.046(3) 0.045(3) 0.017(3) 0.012(3) 0.006(3) C(12) 0.050(3) 0.038(3) 0.036(3) 0.017(2) 0.016(2) 0.008(2) C(13) 0.050(3) 0.043(3) 0.033(3) 0.019(3) 0.013(2) 0.007(2) C(14) 0.042(3) 0.041(3) 0.038(3) 0.015(2) 0.016(2) 0.007(2) C(15) 0.046(4) 0.061(4) 0.035(3) 0.005(3) 0.009(3) 0.007(3) C(16) 0.057(5) 0.103(6) 0.086(5) 0.021(4) 0.014(4) 0.013(4) C(17) 0.044(5) 0.129(8) 0.109(6) -0.027(5) -0.010(4) -0.002(6) C(18) 0.104(7) 0.078(5) 0.094(6) -0.012(5) 0.016(5) -0.004(4) C(19) 0.105(6) 0.054(4) 0.065(4) 0.018(4) 0.034(4) 0.006(3) C(20) 0.052(4) 0.057(4) 0.051(3) 0.009(3) 0.014(3) 0.014(3) C(21) 0.064(4) 0.049(3) 0.055(3) 0.016(3) 0.025(3) 0.015(3) C(22) 0.056(4) 0.058(4) 0.082(4) 0.023(3) 0.028(3) 0.019(3) C(23) 0.073(5) 0.049(4) 0.103(5) 0.025(3) 0.023(4) 0.020(3) C(24) 0.074(5) 0.058(4) 0.114(6) 0.009(4) 0.030(4) 0.030(4) C(25) 0.062(5) 0.089(5) 0.125(6) 0.012(4) 0.046(4) 0.030(5) C(26) 0.074(5) 0.064(4) 0.095(5) 0.037(4) 0.044(4) 0.023(4) C(27) 0.056(4) 0.066(4) 0.080(4) 0.025(3) -0.001(3) 0.019(3) #------------------------------------------------------------------------------ _refine_special_details ; ? ; _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme 'w = 1/[\s^2^(Fo) + 0.00001|Fo|^2^]' _refine_ls_hydrogen_treatment noref _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 2795 _refine_ls_number_parameters 271 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all 0.1357 _refine_ls_R_factor_obs 0.0401 _refine_ls_wR_factor_all 0.0366 _refine_ls_wR_factor_obs 0.0303 _refine_ls_goodness_of_fit_all 1.334 _refine_ls_goodness_of_fit_obs 1.594 _refine_ls_shift/esd_max 0.0002 _refine_ls_shift/esd_mean 0.0000 _refine_diff_density_min -0.70 _refine_diff_density_max 0.78 #------------------------------------------------------------------------------ _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) 1.930(4) 1_555 1_555 yes Se(1) C(15) 1.921(5) 1_555 1_555 yes Se(2) C(11) 1.932(5) 1_555 1_555 yes Se(2) C(21) 1.938(5) 1_555 1_555 yes O(1) C(13) 1.387(5) 1_555 1_555 yes O(1) C(27) 1.436(6) 1_555 1_555 yes C(1) C(2) 1.368(6) 1_555 1_555 yes C(1) C(14) 1.444(6) 1_555 1_555 yes C(2) C(3) 1.402(6) 1_555 1_555 yes C(3) C(4) 1.356(7) 1_555 1_555 yes C(4) C(5) 1.421(6) 1_555 1_555 yes C(5) C(6) 1.382(6) 1_555 1_555 yes C(5) C(14) 1.449(6) 1_555 1_555 yes C(6) C(7) 1.385(6) 1_555 1_555 yes C(7) C(8) 1.420(6) 1_555 1_555 yes C(7) C(12) 1.447(6) 1_555 1_555 yes C(8) C(9) 1.344(7) 1_555 1_555 yes C(9) C(10) 1.412(7) 1_555 1_555 yes C(10) C(11) 1.362(6) 1_555 1_555 yes C(11) C(12) 1.442(6) 1_555 1_555 yes C(12) C(13) 1.400(6) 1_555 1_555 yes C(13) C(14) 1.397(6) 1_555 1_555 yes C(15) C(16) 1.370(7) 1_555 1_555 yes C(15) C(20) 1.365(7) 1_555 1_555 yes C(16) C(17) 1.415(9) 1_555 1_555 yes C(17) C(18) 1.368(10) 1_555 1_555 yes C(18) C(19) 1.331(9) 1_555 1_555 yes C(19) C(20) 1.367(7) 1_555 1_555 yes C(21) C(22) 1.370(7) 1_555 1_555 yes C(21) C(26) 1.372(7) 1_555 1_555 yes C(22) C(23) 1.375(7) 1_555 1_555 yes C(23) C(24) 1.359(8) 1_555 1_555 yes C(24) C(25) 1.364(8) 1_555 1_555 yes C(25) C(26) 1.389(8) 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) Se(1) C(15) 99.2(2) 1_555 1_555 1_555 yes C(11) Se(2) C(21) 99.9(2) 1_555 1_555 1_555 yes C(13) O(1) C(27) 111.7(4) 1_555 1_555 1_555 yes Se(1) C(1) C(2) 120.4(4) 1_555 1_555 1_555 yes Se(1) C(1) C(14) 119.7(3) 1_555 1_555 1_555 yes C(2) C(1) C(14) 119.8(4) 1_555 1_555 1_555 yes C(1) C(2) C(3) 122.0(5) 1_555 1_555 1_555 yes C(1) C(2) H(1) 116.0(5) 1_555 1_555 1_555 no C(3) C(2) H(1) 121.9(5) 1_555 1_555 1_555 no C(2) C(3) C(4) 120.2(4) 1_555 1_555 1_555 yes C(2) C(3) H(2) 128.2(5) 1_555 1_555 1_555 no C(4) C(3) H(2) 111.5(5) 1_555 1_555 1_555 no C(3) C(4) C(5) 121.2(5) 1_555 1_555 1_555 yes C(3) C(4) H(3) 113.0(5) 1_555 1_555 1_555 no C(5) C(4) H(3) 124.7(5) 1_555 1_555 1_555 no C(4) C(5) C(6) 121.7(5) 1_555 1_555 1_555 yes C(4) C(5) C(14) 119.1(4) 1_555 1_555 1_555 yes C(6) C(5) C(14) 119.2(4) 1_555 1_555 1_555 yes C(5) C(6) C(7) 123.0(4) 1_555 1_555 1_555 yes C(5) C(6) H(4) 118.5(5) 1_555 1_555 1_555 no C(7) C(6) H(4) 118.5(5) 1_555 1_555 1_555 no C(6) C(7) C(8) 121.0(5) 1_555 1_555 1_555 yes C(6) C(7) C(12) 119.3(5) 1_555 1_555 1_555 yes C(8) C(7) C(12) 119.7(4) 1_555 1_555 1_555 yes C(7) C(8) C(9) 120.4(5) 1_555 1_555 1_555 yes C(7) C(8) H(5) 121.6(5) 1_555 1_555 1_555 no C(9) C(8) H(5) 118.0(5) 1_555 1_555 1_555 no C(8) C(9) C(10) 120.8(5) 1_555 1_555 1_555 yes C(8) C(9) H(6) 121.6(6) 1_555 1_555 1_555 no C(10) C(9) H(6) 117.3(5) 1_555 1_555 1_555 no C(9) C(10) C(11) 121.9(5) 1_555 1_555 1_555 yes C(9) C(10) H(7) 124.6(5) 1_555 1_555 1_555 no C(11) C(10) H(7) 113.5(5) 1_555 1_555 1_555 no Se(2) C(11) C(10) 119.6(4) 1_555 1_555 1_555 yes Se(2) C(11) C(12) 120.8(4) 1_555 1_555 1_555 yes C(10) C(11) C(12) 119.6(5) 1_555 1_555 1_555 yes C(7) C(12) C(11) 117.6(4) 1_555 1_555 1_555 yes C(7) C(12) C(13) 116.9(4) 1_555 1_555 1_555 yes C(11) C(12) C(13) 125.5(4) 1_555 1_555 1_555 yes O(1) C(13) C(12) 118.0(4) 1_555 1_555 1_555 yes O(1) C(13) C(14) 117.8(4) 1_555 1_555 1_555 yes C(12) C(13) C(14) 124.2(4) 1_555 1_555 1_555 yes C(1) C(14) C(5) 117.5(4) 1_555 1_555 1_555 yes C(1) C(14) C(13) 125.6(4) 1_555 1_555 1_555 yes C(5) C(14) C(13) 116.9(4) 1_555 1_555 1_555 yes Se(1) C(15) C(16) 121.2(5) 1_555 1_555 1_555 yes Se(1) C(15) C(20) 119.6(4) 1_555 1_555 1_555 yes C(16) C(15) C(20) 119.0(5) 1_555 1_555 1_555 yes C(15) C(16) C(17) 118.6(6) 1_555 1_555 1_555 yes C(15) C(16) H(8) 119.8(7) 1_555 1_555 1_555 no C(17) C(16) H(8) 119.6(7) 1_555 1_555 1_555 no C(16) C(17) C(18) 120.1(7) 1_555 1_555 1_555 yes C(16) C(17) H(9) 113.2(10) 1_555 1_555 1_555 no C(18) C(17) H(9) 126.4(10) 1_555 1_555 1_555 no C(17) C(18) C(19) 120.3(7) 1_555 1_555 1_555 yes C(17) C(18) H(10) 119.0(9) 1_555 1_555 1_555 no C(19) C(18) H(10) 120.6(10) 1_555 1_555 1_555 no C(18) C(19) C(20) 120.2(7) 1_555 1_555 1_555 yes C(18) C(19) H(11) 111.5(7) 1_555 1_555 1_555 no C(20) C(19) H(11) 128.0(7) 1_555 1_555 1_555 no C(15) C(20) C(19) 121.8(5) 1_555 1_555 1_555 yes C(15) C(20) H(12) 126.8(6) 1_555 1_555 1_555 no C(19) C(20) H(12) 111.3(6) 1_555 1_555 1_555 no Se(2) C(21) C(22) 119.1(4) 1_555 1_555 1_555 yes Se(2) C(21) C(26) 120.2(4) 1_555 1_555 1_555 yes C(22) C(21) C(26) 120.6(5) 1_555 1_555 1_555 yes C(21) C(22) C(23) 119.9(5) 1_555 1_555 1_555 yes C(21) C(22) H(17) 128.8(6) 1_555 1_555 1_555 no C(23) C(22) H(17) 111.0(5) 1_555 1_555 1_555 no C(22) C(23) C(24) 120.3(5) 1_555 1_555 1_555 yes C(22) C(23) H(16) 123.0(6) 1_555 1_555 1_555 no C(24) C(23) H(16) 116.6(6) 1_555 1_555 1_555 no C(23) C(24) C(25) 119.9(6) 1_555 1_555 1_555 yes C(23) C(24) H(15) 120.6(7) 1_555 1_555 1_555 no C(25) C(24) H(15) 119.5(7) 1_555 1_555 1_555 no C(24) C(25) C(26) 120.8(6) 1_555 1_555 1_555 yes C(24) C(25) H(14) 119.5(7) 1_555 1_555 1_555 no C(26) C(25) H(14) 119.7(7) 1_555 1_555 1_555 no C(21) C(26) C(25) 118.5(5) 1_555 1_555 1_555 yes C(21) C(26) H(13) 123.5(6) 1_555 1_555 1_555 no C(25) C(26) H(13) 117.7(6) 1_555 1_555 1_555 no O(1) C(27) H(18) 101.8(5) 1_555 1_555 1_555 no O(1) C(27) H(19) 119.5(5) 1_555 1_555 1_555 no O(1) C(27) H(20) 109.4(5) 1_555 1_555 1_555 no H(18) C(27) H(19) 94.3(5) 1_555 1_555 1_555 no H(18) C(27) H(20) 104.3(5) 1_555 1_555 1_555 no H(19) C(27) H(20) 122.3(6) 1_555 1_555 1_555 no #------------------------------------------------------------------------------ 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 C(2) C(4) 3.574(7) 1_555 2_564 ? C(3) C(5) 3.424(7) 1_555 2_564 ? C(3) C(4) 3.486(7) 1_555 2_564 ? C(4) C(4) 3.56(1) 1_555 2_564 ? C(9) C(27) 3.468(8) 1_555 2_554 ? C(10) C(27) 3.469(8) 1_555 2_554 ? #------------------------------------------------------------------------------ #===END data_1_8-Bis(phenylselanyl)anthracene _database_code_CSD 175769 #------------------------------------------------------------------------------ _audit_creation_date 'Tue Oct 22 21:47:27 2002' _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 'DIRDIF92 (PATTY)' _computing_structure_refinement 'teXsan' _computing_publication_material 'teXsan' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _chemical_compound_source ? _chemical_name_common ? _chemical_formula_weight 488.35 _chemical_formula_analytical ? _chemical_formula_sum 'C26 H18 Se2 ' _chemical_formula_moiety 'C26 H18 Se2 ' _chemical_formula_structural ? _chemical_melting_point ? #------------------------------------------------------------------------------ _cell_length_a 10.598(3) _cell_length_b 11.575(3) _cell_length_c 9.947(3) _cell_angle_alpha 113.59(2) _cell_angle_beta 95.42(2) _cell_angle_gamma 109.39(2) _cell_volume 1017.6(6) _cell_formula_units_Z 2 _cell_measurement_temperature 292.2 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 14.8 _cell_measurement_theta_max 15.0 #------------------------------------------------------------------------------ _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1 ' _symmetry_Int_Tables_number 2 _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z _exptl_crystal_description 'prismatic' _exptl_crystal_colour 'yellow' _exptl_crystal_size_max 0.400 _exptl_crystal_size_mid 0.300 _exptl_crystal_size_min 0.300 _exptl_crystal_density_diffrn 1.594 _exptl_crystal_density_meas 'not measured' _exptl_crystal_F_000 484.00 _exptl_absorpt_coefficient_mu 3.643 _exptl_absorpt_correction_type '\y scans(North,Phillips & Mathews,1968)' _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.721 _exptl_special_details ; ? ; #------------------------------------------------------------------------------ _diffrn_special_details ; ? ; _diffrn_ambient_temperature 292.2 _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'Rigaku rotating anode' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'scintillation counter' _diffrn_measurement_device 'Rigaku AFC5R' _diffrn_measurement_method \w-2\q _diffrn_standards_number 3 _diffrn_standards_interval_count 200 _diffrn_standards_decay_% -0.20 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 2 0 0 0 -4 0 0 0 2 _diffrn_reflns_number 4913 _reflns_number_total 4662 _reflns_number_observed 3395 _reflns_observed_criterion >1.5sigma(I) _diffrn_reflns_av_R_equivalents 0.013 _diffrn_reflns_av_sigmaI/netI 0.042 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_theta_min 2.69 _diffrn_reflns_theta_max 27.50 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_orient_matrix_UB_11 0.09957 _diffrn_orient_matrix_UB_12 0.05681 _diffrn_orient_matrix_UB_13 0.05817 _diffrn_orient_matrix_UB_21 -0.02667 _diffrn_orient_matrix_UB_22 0.07033 _diffrn_orient_matrix_UB_23 0.07435 _diffrn_orient_matrix_UB_31 -0.01117 _diffrn_orient_matrix_UB_32 -0.04960 _diffrn_orient_matrix_UB_33 0.06339 #------------------------------------------------------------------------------ loop_ _atom_type_symbol _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C 0 52 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; H 0 36 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; Se 0 4 -0.093 2.226 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #------------------------------------------------------------------------------ loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_calc_attached_atom _atom_site_occupancy _atom_site_refinement_flags Se(1) 0.17871(4) 0.45828(4) 0.18717(4) 0.0507(1) Uani d . 1.00 . Se(2) 0.68485(4) 0.66264(4) 0.51316(4) 0.0555(1) Uani d . 1.00 . C(1) 0.2558(3) 0.5314(3) 0.0565(4) 0.043(1) Uani d . 1.00 . C(2) 0.1670(3) 0.5013(3) -0.0730(4) 0.049(1) Uani d . 1.00 . C(3) 0.2186(4) 0.5471(4) -0.1770(4) 0.053(1) Uani d . 1.00 . C(4) 0.3536(4) 0.6232(4) -0.1478(4) 0.049(1) Uani d . 1.00 . C(5) 0.4511(4) 0.6572(3) -0.0152(4) 0.041(1) Uani d . 1.00 . C(6) 0.5927(4) 0.7336(3) 0.0166(4) 0.047(1) Uani d . 1.00 . C(7) 0.6889(4) 0.7608(3) 0.1433(4) 0.042(1) Uani d . 1.00 . C(8) 0.8326(4) 0.8336(3) 0.1705(4) 0.050(1) Uani d . 1.00 . C(9) 0.9249(4) 0.8571(4) 0.2925(5) 0.056(1) Uani d . 1.00 . C(10) 0.8768(4) 0.8075(4) 0.3952(4) 0.053(1) Uani d . 1.00 . C(11) 0.7401(4) 0.7383(3) 0.3750(4) 0.045(1) Uani d . 1.00 . C(12) 0.6391(3) 0.7123(3) 0.2488(3) 0.0384(9) Uani d . 1.00 . C(13) 0.4971(4) 0.6387(3) 0.2195(4) 0.043(1) Uani d . 1.00 . C(14) 0.4008(3) 0.6089(3) 0.0905(4) 0.0393(10) Uani d . 1.00 . C(15) 0.1970(3) 0.6250(3) 0.3571(4) 0.045(1) Uani d . 1.00 . C(16) 0.2405(4) 0.7519(4) 0.3570(4) 0.057(1) Uani d . 1.00 . C(17) 0.2515(4) 0.8668(4) 0.4848(5) 0.070(1) Uani d . 1.00 . C(18) 0.2167(4) 0.8556(4) 0.6091(5) 0.072(2) Uani d . 1.00 . C(19) 0.1715(5) 0.7289(5) 0.6074(4) 0.074(2) Uani d . 1.00 . C(20) 0.1616(4) 0.6138(4) 0.4810(4) 0.058(1) Uani d . 1.00 . C(21) 0.6945(4) 0.8283(3) 0.6797(4) 0.045(1) Uani d . 1.00 . C(22) 0.5829(4) 0.8649(4) 0.6825(5) 0.071(1) Uani d . 1.00 . C(23) 0.5918(5) 0.9837(5) 0.8034(6) 0.090(2) Uani d . 1.00 . C(24) 0.7098(6) 1.0641(5) 0.9187(5) 0.084(2) Uani d . 1.00 . C(25) 0.8182(5) 1.0289(4) 0.9182(4) 0.074(1) Uani d . 1.00 . C(26) 0.8124(4) 0.9100(4) 0.7976(4) 0.059(1) Uani d . 1.00 . H(1) 0.0679 0.4477 -0.0982 0.0380 Uiso calc . 1.00 . H(2) 0.1521 0.5213 -0.2752 0.0628 Uiso calc . 1.00 . H(3) 0.3955 0.6593 -0.2133 0.0380 Uiso calc . 1.00 . H(4) 0.6268 0.7550 -0.0615 0.0380 Uiso calc . 1.00 . H(5) 0.8666 0.8665 0.0995 0.0380 Uiso calc . 1.00 . H(6) 1.0234 0.9083 0.3114 0.0380 Uiso calc . 1.00 . H(7) 0.9520 0.8273 0.4765 0.0380 Uiso calc . 1.00 . H(8) 0.4640 0.6107 0.2937 0.0380 Uiso calc . 1.00 . H(9) 0.2746 0.7579 0.2695 0.0380 Uiso calc . 1.00 . H(10) 0.2861 0.9606 0.4861 0.0827 Uiso calc . 1.00 . H(11) 0.2370 0.9368 0.7070 0.0380 Uiso calc . 1.00 . H(12) 0.1370 0.7180 0.6912 0.0380 Uiso calc . 1.00 . H(13) 0.1473 0.5307 0.4924 0.0380 Uiso calc . 1.00 . H(14) 0.4980 0.8104 0.5991 0.0380 Uiso calc . 1.00 . H(15) 0.5102 1.0109 0.8059 0.1078 Uiso calc . 1.00 . H(16) 0.7109 1.1462 1.0018 0.0380 Uiso calc . 1.00 . H(17) 0.9100 1.0943 1.0107 0.0881 Uiso calc . 1.00 . H(18) 0.8954 0.8878 0.7962 0.0380 Uiso calc . 1.00 . 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) 0.0546(3) 0.0441(2) 0.0509(2) 0.0159(2) 0.0179(2) 0.0216(2) Se(2) 0.0713(3) 0.0492(2) 0.0462(2) 0.0223(2) 0.0088(2) 0.0251(2) C(1) 0.046(2) 0.043(2) 0.043(2) 0.022(2) 0.015(2) 0.020(2) C(2) 0.045(2) 0.047(2) 0.049(2) 0.020(2) 0.009(2) 0.016(2) C(3) 0.066(3) 0.056(2) 0.040(2) 0.032(2) 0.007(2) 0.020(2) C(4) 0.063(3) 0.052(2) 0.042(2) 0.030(2) 0.018(2) 0.026(2) C(5) 0.052(2) 0.040(2) 0.038(2) 0.024(2) 0.016(2) 0.020(2) C(6) 0.060(2) 0.047(2) 0.043(2) 0.024(2) 0.023(2) 0.025(2) C(7) 0.050(2) 0.034(2) 0.042(2) 0.018(2) 0.016(2) 0.015(2) C(8) 0.055(2) 0.043(2) 0.052(2) 0.016(2) 0.020(2) 0.023(2) C(9) 0.044(2) 0.043(2) 0.068(3) 0.007(2) 0.015(2) 0.020(2) C(10) 0.053(2) 0.046(2) 0.047(2) 0.016(2) -0.001(2) 0.015(2) C(11) 0.051(2) 0.039(2) 0.043(2) 0.018(2) 0.012(2) 0.018(2) C(12) 0.045(2) 0.032(2) 0.036(2) 0.016(2) 0.011(2) 0.013(2) C(13) 0.052(2) 0.042(2) 0.038(2) 0.019(2) 0.015(2) 0.022(2) C(14) 0.046(2) 0.035(2) 0.038(2) 0.019(2) 0.012(2) 0.015(2) C(15) 0.041(2) 0.049(2) 0.045(2) 0.023(2) 0.009(2) 0.019(2) C(16) 0.066(3) 0.055(2) 0.060(3) 0.029(2) 0.027(2) 0.030(2) C(17) 0.079(3) 0.052(3) 0.083(3) 0.035(2) 0.018(3) 0.028(2) C(18) 0.082(3) 0.065(3) 0.059(3) 0.043(3) 0.008(2) 0.010(2) C(19) 0.109(4) 0.087(3) 0.049(3) 0.061(3) 0.031(2) 0.034(2) C(20) 0.077(3) 0.061(3) 0.053(2) 0.040(2) 0.022(2) 0.031(2) C(21) 0.050(2) 0.051(2) 0.039(2) 0.017(2) 0.011(2) 0.026(2) C(22) 0.060(3) 0.083(3) 0.061(3) 0.031(3) 0.001(2) 0.026(2) C(23) 0.106(4) 0.096(4) 0.085(4) 0.069(4) 0.032(3) 0.031(3) C(24) 0.118(5) 0.065(3) 0.062(3) 0.043(3) 0.030(3) 0.016(3) C(25) 0.079(3) 0.065(3) 0.047(3) 0.012(3) 0.005(2) 0.015(2) C(26) 0.054(2) 0.069(3) 0.049(2) 0.020(2) 0.010(2) 0.027(2) #------------------------------------------------------------------------------ _refine_special_details ; ? ; _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme 'w = 1/[\s^2^(Fo) + 0.00000|Fo|^2^]' _refine_ls_hydrogen_treatment noref _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 3395 _refine_ls_number_parameters 253 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all 0.0610 _refine_ls_R_factor_obs 0.0342 _refine_ls_wR_factor_all 0.0269 _refine_ls_wR_factor_obs 0.0260 _refine_ls_goodness_of_fit_all 2.150 _refine_ls_goodness_of_fit_obs 2.461 _refine_ls_shift/esd_max 0.0000 _refine_ls_shift/esd_mean 0.0000 _refine_diff_density_min -0.60 _refine_diff_density_max 0.53 #------------------------------------------------------------------------------ _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) 1.923(3) 1_555 1_555 yes Se(1) C(15) 1.923(3) 1_555 1_555 yes Se(2) C(11) 1.943(3) 1_555 1_555 yes Se(2) C(21) 1.931(3) 1_555 1_555 yes C(1) C(2) 1.364(4) 1_555 1_555 yes C(1) C(14) 1.422(4) 1_555 1_555 yes C(2) C(3) 1.416(4) 1_555 1_555 yes C(3) C(4) 1.337(4) 1_555 1_555 yes C(4) C(5) 1.421(4) 1_555 1_555 yes C(5) C(6) 1.393(4) 1_555 1_555 yes C(5) C(14) 1.442(4) 1_555 1_555 yes C(6) C(7) 1.398(4) 1_555 1_555 yes C(7) C(8) 1.411(4) 1_555 1_555 yes C(7) C(12) 1.440(4) 1_555 1_555 yes C(8) C(9) 1.356(5) 1_555 1_555 yes C(9) C(10) 1.417(5) 1_555 1_555 yes C(10) C(11) 1.351(4) 1_555 1_555 yes C(11) C(12) 1.429(4) 1_555 1_555 yes C(12) C(13) 1.394(4) 1_555 1_555 yes C(13) C(14) 1.404(4) 1_555 1_555 yes C(15) C(16) 1.387(4) 1_555 1_555 yes C(15) C(20) 1.364(4) 1_555 1_555 yes C(16) C(17) 1.383(5) 1_555 1_555 yes C(17) C(18) 1.365(5) 1_555 1_555 yes C(18) C(19) 1.375(5) 1_555 1_555 yes C(19) C(20) 1.381(5) 1_555 1_555 yes C(21) C(22) 1.382(5) 1_555 1_555 yes C(21) C(26) 1.372(4) 1_555 1_555 yes C(22) C(23) 1.383(6) 1_555 1_555 yes C(23) C(24) 1.359(6) 1_555 1_555 yes C(24) C(25) 1.340(6) 1_555 1_555 yes C(25) C(26) 1.395(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) Se(1) C(15) 100.3(1) 1_555 1_555 1_555 yes C(11) Se(2) C(21) 98.3(1) 1_555 1_555 1_555 yes Se(1) C(1) C(2) 117.4(3) 1_555 1_555 1_555 yes Se(1) C(1) C(14) 121.1(2) 1_555 1_555 1_555 yes C(2) C(1) C(14) 121.4(3) 1_555 1_555 1_555 yes C(1) C(2) C(3) 120.0(3) 1_555 1_555 1_555 yes C(1) C(2) H(1) 122.3(4) 1_555 1_555 1_555 no C(3) C(2) H(1) 117.7(4) 1_555 1_555 1_555 no C(2) C(3) C(4) 120.6(3) 1_555 1_555 1_555 yes C(2) C(3) H(2) 119.5(4) 1_555 1_555 1_555 no C(4) C(3) H(2) 119.8(4) 1_555 1_555 1_555 no C(3) C(4) C(5) 121.8(3) 1_555 1_555 1_555 yes C(3) C(4) H(3) 124.8(4) 1_555 1_555 1_555 no C(5) C(4) H(3) 113.4(4) 1_555 1_555 1_555 no C(4) C(5) C(6) 123.1(3) 1_555 1_555 1_555 yes C(4) C(5) C(14) 118.3(3) 1_555 1_555 1_555 yes C(6) C(5) C(14) 118.6(3) 1_555 1_555 1_555 yes C(5) C(6) C(7) 122.8(3) 1_555 1_555 1_555 yes C(5) C(6) H(4) 117.8(3) 1_555 1_555 1_555 no C(7) C(6) H(4) 118.6(3) 1_555 1_555 1_555 no C(6) C(7) C(8) 122.1(3) 1_555 1_555 1_555 yes C(6) C(7) C(12) 118.7(3) 1_555 1_555 1_555 yes C(8) C(7) C(12) 119.2(3) 1_555 1_555 1_555 yes C(7) C(8) C(9) 121.5(3) 1_555 1_555 1_555 yes C(7) C(8) H(5) 119.4(4) 1_555 1_555 1_555 no C(9) C(8) H(5) 119.1(4) 1_555 1_555 1_555 no C(8) C(9) C(10) 119.6(3) 1_555 1_555 1_555 yes C(8) C(9) H(6) 121.1(4) 1_555 1_555 1_555 no C(10) C(9) H(6) 119.3(4) 1_555 1_555 1_555 no C(9) C(10) C(11) 121.3(3) 1_555 1_555 1_555 yes C(9) C(10) H(7) 112.7(4) 1_555 1_555 1_555 no C(11) C(10) H(7) 126.0(4) 1_555 1_555 1_555 no Se(2) C(11) C(10) 118.3(3) 1_555 1_555 1_555 yes Se(2) C(11) C(12) 120.5(2) 1_555 1_555 1_555 yes C(10) C(11) C(12) 121.0(3) 1_555 1_555 1_555 yes C(7) C(12) C(11) 117.4(3) 1_555 1_555 1_555 yes C(7) C(12) C(13) 118.7(3) 1_555 1_555 1_555 yes C(11) C(12) C(13) 123.8(3) 1_555 1_555 1_555 yes C(12) C(13) C(14) 122.6(3) 1_555 1_555 1_555 yes C(12) C(13) H(8) 118.1(3) 1_555 1_555 1_555 no C(14) C(13) H(8) 119.2(3) 1_555 1_555 1_555 no C(1) C(14) C(5) 117.8(3) 1_555 1_555 1_555 yes C(1) C(14) C(13) 123.6(3) 1_555 1_555 1_555 yes C(5) C(14) C(13) 118.6(3) 1_555 1_555 1_555 yes Se(1) C(15) C(16) 123.4(3) 1_555 1_555 1_555 yes Se(1) C(15) C(20) 116.8(3) 1_555 1_555 1_555 yes C(16) C(15) C(20) 119.8(3) 1_555 1_555 1_555 yes C(15) C(16) C(17) 119.4(3) 1_555 1_555 1_555 yes C(15) C(16) H(9) 117.3(3) 1_555 1_555 1_555 no C(17) C(16) H(9) 122.7(4) 1_555 1_555 1_555 no C(16) C(17) C(18) 120.7(4) 1_555 1_555 1_555 yes C(16) C(17) H(10) 119.5(4) 1_555 1_555 1_555 no C(18) C(17) H(10) 119.8(4) 1_555 1_555 1_555 no C(17) C(18) C(19) 119.5(4) 1_555 1_555 1_555 yes C(17) C(18) H(11) 122.4(5) 1_555 1_555 1_555 no C(19) C(18) H(11) 117.3(5) 1_555 1_555 1_555 no C(18) C(19) C(20) 120.3(4) 1_555 1_555 1_555 yes C(18) C(19) H(12) 120.1(4) 1_555 1_555 1_555 no C(20) C(19) H(12) 119.3(4) 1_555 1_555 1_555 no C(15) C(20) C(19) 120.2(4) 1_555 1_555 1_555 yes C(15) C(20) H(13) 121.5(4) 1_555 1_555 1_555 no C(19) C(20) H(13) 117.1(4) 1_555 1_555 1_555 no Se(2) C(21) C(22) 120.6(3) 1_555 1_555 1_555 yes Se(2) C(21) C(26) 119.9(3) 1_555 1_555 1_555 yes C(22) C(21) C(26) 119.4(3) 1_555 1_555 1_555 yes C(21) C(22) C(23) 119.7(4) 1_555 1_555 1_555 yes C(21) C(22) H(14) 121.6(4) 1_555 1_555 1_555 no C(23) C(22) H(14) 118.7(4) 1_555 1_555 1_555 no C(22) C(23) C(24) 120.2(4) 1_555 1_555 1_555 yes C(22) C(23) H(15) 119.9(5) 1_555 1_555 1_555 no C(24) C(23) H(15) 119.9(5) 1_555 1_555 1_555 no C(23) C(24) C(25) 120.8(4) 1_555 1_555 1_555 yes C(23) C(24) H(16) 117.2(6) 1_555 1_555 1_555 no C(25) C(24) H(16) 122.0(6) 1_555 1_555 1_555 no C(24) C(25) C(26) 120.3(4) 1_555 1_555 1_555 yes C(24) C(25) H(17) 119.1(5) 1_555 1_555 1_555 no C(26) C(25) H(17) 120.5(5) 1_555 1_555 1_555 no C(21) C(26) C(25) 119.6(4) 1_555 1_555 1_555 yes C(21) C(26) H(18) 120.9(4) 1_555 1_555 1_555 no C(25) C(26) H(18) 119.4(4) 1_555 1_555 1_555 no #------------------------------------------------------------------------------ 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 C(1) C(7) 3.448(4) 1_555 2_665 ? C(2) C(9) 3.548(5) 1_555 2_665 ? C(2) C(10) 3.565(5) 1_555 2_665 ? C(3) C(11) 3.302(4) 1_555 2_665 ? C(3) C(10) 3.505(5) 1_555 2_665 ? C(4) C(11) 3.585(5) 1_555 2_665 ? C(5) C(13) 3.472(4) 1_555 2_665 ? C(9) C(10) 3.582(5) 1_555 2_776 ? #------------------------------------------------------------------------------ #===END