#------------------------------------------------------------------------------ #$Date: 2019-10-07 10:23:26 +0300 (Mon, 07 Oct 2019) $ #$Revision: 219120 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/23/44/7234406.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_7234406 loop_ _publ_author_name 'Guang-Quan Mei' 'Wei-Qiang Liao' _publ_section_title ; Structural phase transitions coupled with prominent dielectric anomalies and dielectric relaxation in a one-dimensional organic-inorganic hybrid compound [C3H4NS][CdCl3] ; _journal_name_full 'Journal of Materials Chemistry C' _journal_page_first 8535 _journal_page_last 8541 _journal_paper_doi 10.1039/C5TC02023A _journal_volume 3 _journal_year 2015 _chemical_formula_moiety 'Cd Cl3, C3 H4 N S' _chemical_formula_sum 'C3 H4 Cd Cl3 N S' _chemical_formula_weight 304.89 _space_group_IT_number 12 _space_group_name_Hall '-C 2y' _space_group_name_H-M_alt 'C 1 2/m 1' _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-C 2y' _symmetry_space_group_name_H-M 'C 1 2/m 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _cell_angle_alpha 90.00 _cell_angle_beta 90.232(2) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 17.083(4) _cell_length_b 7.1446(3) _cell_length_c 6.6374(3) _cell_measurement_reflns_used 12903 _cell_measurement_temperature 173(2) _cell_measurement_theta_max 27.45 _cell_measurement_theta_min 3.08 _cell_volume 810.1(2) _computing_cell_refinement 'CrystalClear (Rigaku, 2005)' _computing_data_collection 'CrystalClear (Rigaku, 2005)' _computing_data_reduction 'CrystalClear (Rigaku, 2005)' _computing_molecular_graphics 'DIAMOND (Brandenburg & Putz, 2005)' _computing_publication_material 'PRPKAPPA (Ferguson, 1999)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _diffrn_ambient_temperature 173(2) _diffrn_measured_fraction_theta_full 0.984 _diffrn_measured_fraction_theta_max 0.984 _diffrn_measurement_device_type 'Rigaku SCXmini diffractometer' _diffrn_measurement_method '\w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0405 _diffrn_reflns_av_unetI/netI 0.0562 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_k_min -6 _diffrn_reflns_limit_l_max 8 _diffrn_reflns_limit_l_min -8 _diffrn_reflns_number 2881 _diffrn_reflns_theta_full 27.48 _diffrn_reflns_theta_max 27.48 _diffrn_reflns_theta_min 3.07 _exptl_absorpt_coefficient_mu 3.853 _exptl_absorpt_correction_T_max 0.340 _exptl_absorpt_correction_T_min 0.260 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'CrystalClear (Rigaku, 2005)' _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 2.500 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 576 _exptl_crystal_size_max 0.36 _exptl_crystal_size_mid 0.32 _exptl_crystal_size_min 0.28 _refine_diff_density_max 1.238 _refine_diff_density_min -2.017 _refine_diff_density_rms 0.249 _refine_ls_extinction_coef 0.0071(8) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method SHELXL _refine_ls_goodness_of_fit_ref 1.043 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 62 _refine_ls_number_reflns 991 _refine_ls_number_restraints 33 _refine_ls_restrained_S_all 1.034 _refine_ls_R_factor_all 0.0643 _refine_ls_R_factor_gt 0.0531 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0019P)^2^+55.7508P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1267 _refine_ls_wR_factor_ref 0.1305 _reflns_number_gt 786 _reflns_number_total 991 _reflns_threshold_expression >2sigma(I) _cod_data_source_file J-Mater-Chem-C-2015-3-8535.cif _cod_data_source_block 173K _cod_depositor_comments ; The following automatic conversions were performed: data item '_symmetry_cell_setting' value 'Monoclinic' was changed to 'monoclinic' in accordance with the built-in table derived from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated on 2014-11-21. Automatic conversion script Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas ; _cod_original_sg_symbol_H-M 'C 2/m' _cod_database_code 7234406 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x, -y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z' 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.6266(8) 0.0000 0.345(2) 0.035(3) Uani 1 2 d SDU . . H1C H 0.5808 0.0000 0.4285 0.042 Uiso 0.43(2) 2 d SPR . . H1A H 0.5773 0.0000 0.4142 0.042 Uiso 0.57(2) 2 d SPR . . C2 C 0.7550(19) 0.0000 0.260(4) 0.038(4) Uani 0.57(2) 2 d SPDU . . H2B H 0.8077 0.0000 0.2575 0.046 Uiso 0.57(2) 2 d SPR . . C2' C 0.755(2) 0.0000 0.243(5) 0.038(4) Uani 0.43(2) 2 d SPD . . H2'A H 0.8081 0.0000 0.2406 0.046 Uiso 0.43(2) 2 d SPR . . C3 C 0.6276(8) 0.0000 0.149(2) 0.033(3) Uani 1 2 d SDU . . H3C H 0.5789 0.0000 0.0764 0.040 Uiso 0.43(2) 2 d SPR . . H3A H 0.5823 0.0000 0.0629 0.040 Uiso 0.57(2) 2 d SPR . . S2 S 0.7029(7) 0.0000 0.0326(18) 0.043(3) Uani 0.43(2) 2 d SPDU . . N1 N 0.7043(13) 0.0000 0.082(5) 0.043(3) Uani 0.57(2) 2 d SPDU . . H1 H 0.7203 0.0000 -0.0474 0.051 Uiso 0.57(2) 2 d SPR . . S1 S 0.7021(5) 0.0000 0.4683(13) 0.042(2) Uani 0.57(2) 2 d SPDU . . N2 N 0.7029(15) 0.0000 0.417(6) 0.042(2) Uani 0.43(2) 2 d SPDU . . H2 H 0.7182 0.0000 0.5465 0.051 Uiso 0.43(2) 2 d SPR . . Cd1 Cd 0.0000 1.0000 0.5000 0.0180(4) Uani 1 4 d S . . Cd2 Cd 0.0000 1.0000 0.0000 0.0180(4) Uani 1 4 d S . . Cl2 Cl 0.12029(19) 1.0000 0.2521(5) 0.0230(7) Uani 1 2 d S . . Cl1 Cl -0.05813(13) 0.7506(3) 0.2490(3) 0.0203(5) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.027(6) 0.038(9) 0.041(7) 0.000 0.011(5) 0.000 C2 0.024(6) 0.052(11) 0.038(8) 0.000 0.000(5) 0.000 C2' 0.024(6) 0.052(11) 0.038(8) 0.000 0.000(5) 0.000 C3 0.026(6) 0.037(8) 0.037(6) 0.000 -0.012(5) 0.000 S2 0.035(4) 0.061(6) 0.033(5) 0.000 0.012(4) 0.000 N1 0.035(4) 0.061(6) 0.033(5) 0.000 0.012(4) 0.000 S1 0.036(4) 0.062(5) 0.028(4) 0.000 -0.010(3) 0.000 N2 0.036(4) 0.062(5) 0.028(4) 0.000 -0.010(3) 0.000 Cd1 0.0209(8) 0.0184(7) 0.0148(7) 0.000 -0.0002(5) 0.000 Cd2 0.0204(8) 0.0188(7) 0.0149(7) 0.000 0.0009(5) 0.000 Cl2 0.0132(15) 0.0250(16) 0.0309(17) 0.000 0.0007(12) 0.000 Cl1 0.0228(11) 0.0168(10) 0.0213(11) 0.0005(9) 0.0004(8) -0.0039(9) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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_3 C3 C1 N2 109(2) . . C3 C1 S1 121.5(13) . . N2 C1 S1 12(2) . . C3 C1 H1C 126.2 . . N2 C1 H1C 124.7 . . S1 C1 H1C 112.3 . . C3 C1 H1A 119.5 . . N2 C1 H1A 131.4 . . S1 C1 H1A 119.0 . . H1C C1 H1A 6.7 . . N2 C2 N1 103(3) . . N2 C2 S1 7.4(12) . . N1 C2 S1 111(2) . . N2 C2 S2 109(2) . . N1 C2 S2 5.7(10) . . S1 C2 S2 116(2) . . N2 C2 H2B 132.0 . . N1 C2 H2B 124.7 . . S1 C2 H2B 124.7 . . S2 C2 H2B 119.0 . . N2 C2 H2'A 139.1 . . N1 C2 H2'A 117.7 . . S1 C2 H2'A 131.7 . . S2 C2 H2'A 112.0 . . H2B C2 H2'A 7.0 . . N1 C2' N2 103(3) . . N1 C2' S2 6.6(11) . . N2 C2' S2 109(3) . . N1 C2' S1 109(3) . . N2 C2' S1 6.5(10) . . S2 C2' S1 116(2) . . N1 C2' H2B 135.5 . . N2 C2' H2B 121.6 . . S2 C2' H2B 129.0 . . S1 C2' H2B 115.1 . . N1 C2' H2'A 128.3 . . N2 C2' H2'A 128.8 . . S2 C2' H2'A 121.8 . . S1 C2' H2'A 122.3 . . H2B C2' H2'A 7.2 . . C1 C3 N1 109.8(19) . . C1 C3 S2 121.9(14) . . N1 C3 S2 12.1(18) . . C1 C3 H3C 119.2 . . N1 C3 H3C 131.0 . . S2 C3 H3C 118.9 . . C1 C3 H3A 125.6 . . N1 C3 H3A 124.6 . . S2 C3 H3A 112.5 . . H3C C3 H3A 6.4 . . C3 S2 C2' 91.7(18) . . C3 S2 C2 89.4(12) . . C2' S2 C2 2(2) . . C3 S2 H1 150.2 . . C2' S2 H1 118.1 . . C2 S2 H1 120.4 . . C2' N1 C3 110(3) . . C2' N1 C2 3(3) . . C3 N1 C2 107(3) . . C2' N1 H1 122.9 . . C3 N1 H1 126.8 . . C2 N1 H1 126.1 . . C1 S1 C2 90.9(14) . . C1 S1 C2' 89.0(13) . . C2 S1 C2' 2(2) . . C1 S1 H2 150.2 . . C2 S1 H2 118.8 . . C2' S1 H2 120.7 . . C2 N2 C1 111(3) . . C2 N2 C2' 3(2) . . C1 N2 C2' 108(3) . . C2 N2 H2 122.6 . . C1 N2 H2 126.7 . . C2' N2 H2 125.4 . . Cl1 Cd1 Cl1 180.0 5_576 . Cl1 Cd1 Cl1 85.3(3) 5_576 2_556 Cl1 Cd1 Cl1 94.7(3) . 2_556 Cl1 Cd1 Cl1 94.7(3) 5_576 6_575 Cl1 Cd1 Cl1 85.3(3) . 6_575 Cl1 Cd1 Cl1 180.0 2_556 6_575 Cl1 Cd1 Cl2 95.9(3) 5_576 . Cl1 Cd1 Cl2 84.15(7) . . Cl1 Cd1 Cl2 95.9(3) 2_556 . Cl1 Cd1 Cl2 84.15(7) 6_575 . Cl1 Cd1 Cl2 84.15(7) 5_576 5_576 Cl1 Cd1 Cl2 95.9(3) . 5_576 Cl1 Cd1 Cl2 84.15(7) 2_556 5_576 Cl1 Cd1 Cl2 95.9(3) 6_575 5_576 Cl2 Cd1 Cl2 180.00(9) . 5_576 Cl1 Cd1 Cd2 50.83(4) 5_576 1_556 Cl1 Cd1 Cd2 129.17(17) . 1_556 Cl1 Cd1 Cd2 50.83(4) 2_556 1_556 Cl1 Cd1 Cd2 129.17(17) 6_575 1_556 Cl2 Cd1 Cd2 128.83(19) . 1_556 Cl2 Cd1 Cd2 51.17(7) 5_576 1_556 Cl1 Cd1 Cd2 129.17(17) 5_576 . Cl1 Cd1 Cd2 50.83(4) . . Cl1 Cd1 Cd2 129.17(17) 2_556 . Cl1 Cd1 Cd2 50.83(4) 6_575 . Cl2 Cd1 Cd2 51.17(7) . . Cl2 Cd1 Cd2 128.83(19) 5_576 . Cd2 Cd1 Cd2 180.0 1_556 . Cl1 Cd2 Cl1 85.4(3) 2 5_575 Cl1 Cd2 Cl1 180.00(12) 2 6_575 Cl1 Cd2 Cl1 94.6(3) 5_575 6_575 Cl1 Cd2 Cl1 94.6(3) 2 . Cl1 Cd2 Cl1 180.0 5_575 . Cl1 Cd2 Cl1 85.4(3) 6_575 . Cl1 Cd2 Cl2 95.9(3) 2 . Cl1 Cd2 Cl2 95.9(3) 5_575 . Cl1 Cd2 Cl2 84.07(7) 6_575 . Cl1 Cd2 Cl2 84.07(7) . . Cl1 Cd2 Cl2 84.07(7) 2 5_575 Cl1 Cd2 Cl2 84.07(7) 5_575 5_575 Cl1 Cd2 Cl2 95.9(3) 6_575 5_575 Cl1 Cd2 Cl2 95.9(3) . 5_575 Cl2 Cd2 Cl2 180.00(9) . 5_575 Cl1 Cd2 Cd1 50.92(4) 2 1_554 Cl1 Cd2 Cd1 50.92(4) 5_575 1_554 Cl1 Cd2 Cd1 129.08(17) 6_575 1_554 Cl1 Cd2 Cd1 129.08(17) . 1_554 Cl2 Cd2 Cd1 129.02(19) . 1_554 Cl2 Cd2 Cd1 50.98(7) 5_575 1_554 Cl1 Cd2 Cd1 129.08(17) 2 . Cl1 Cd2 Cd1 129.08(17) 5_575 . Cl1 Cd2 Cd1 50.92(4) 6_575 . Cl1 Cd2 Cd1 50.92(4) . . Cl2 Cd2 Cd1 50.98(7) . . Cl2 Cd2 Cd1 129.02(19) 5_575 . Cd1 Cd2 Cd1 180.0 1_554 . Cd1 Cl2 Cd2 77.84(9) . . Cd2 Cl1 Cd1 78.25(6) . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 C1 C3 1.30(2) . C1 N2 1.39(2) . C1 S1 1.524(15) . C1 H1C 0.9600 . C1 H1A 0.9600 . C2 N2 1.37(6) . C2 N1 1.47(2) . C2 S1 1.65(2) . C2 S2 1.75(4) . C2 H2B 0.9000 . C2 H2'A 0.9173 . C2' N1 1.38(5) . C2' N2 1.47(2) . C2' S2 1.65(2) . C2' S1 1.76(5) . C2' H2B 0.8976 . C2' H2'A 0.9001 . C3 N1 1.39(2) . C3 S2 1.504(16) . C3 H3C 0.9600 . C3 H3A 0.9600 . S2 H1 0.6090 . N1 H1 0.9000 . S1 H2 0.5865 . N2 H2 0.9000 . Cd1 Cl1 2.631(2) 5_576 Cd1 Cl1 2.631(2) . Cd1 Cl1 2.631(2) 2_556 Cd1 Cl1 2.631(2) 6_575 Cd1 Cl2 2.638(9) . Cd1 Cl2 2.638(9) 5_576 Cd1 Cd2 3.3187(8) 1_556 Cd1 Cd2 3.3187(8) . Cd2 Cl1 2.628(2) 2 Cd2 Cl1 2.628(2) 5_575 Cd2 Cl1 2.628(2) 6_575 Cd2 Cl1 2.628(2) . Cd2 Cl2 2.645(9) . Cd2 Cl2 2.645(9) 5_575 Cd2 Cd1 3.3187(8) 1_554 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 N2 C1 C3 N1 0.000(1) . . . . S1 C1 C3 N1 0.000(1) . . . . N2 C1 C3 S2 0.000(1) . . . . S1 C1 C3 S2 0.000(1) . . . . C1 C3 S2 C2' 0.000(2) . . . . N1 C3 S2 C2' 0.000(2) . . . . C1 C3 S2 C2 0.000(1) . . . . N1 C3 S2 C2 0.000(1) . . . . N1 C2' S2 C3 0.000(4) . . . . N2 C2' S2 C3 0.000(2) . . . . S1 C2' S2 C3 0.000(2) . . . . N1 C2' S2 C2 0.00(2) . . . . N2 C2' S2 C2 0.000(19) . . . . S1 C2' S2 C2 0.000(19) . . . . N2 C2 S2 C3 0.000(2) . . . . N1 C2 S2 C3 0.000(3) . . . . S1 C2 S2 C3 0.000(2) . . . . N2 C2 S2 C2' 180.00(3) . . . . N1 C2 S2 C2' 180.00(3) . . . . S1 C2 S2 C2' 180.00(3) . . . . N2 C2' N1 C3 0.000(2) . . . . S2 C2' N1 C3 180.000(3) . . . . S1 C2' N1 C3 0.000(2) . . . . N2 C2' N1 C2 0.00(3) . . . . S2 C2' N1 C2 180.00(2) . . . . S1 C2' N1 C2 0.00(3) . . . . C1 C3 N1 C2' 0.000(1) . . . . S2 C3 N1 C2' 180.000(2) . . . . C1 C3 N1 C2 0.000(2) . . . . S2 C3 N1 C2 180.0 . . . . N2 C2 N1 C2' 180.00(3) . . . . S1 C2 N1 C2' 180.00(3) . . . . S2 C2 N1 C2' 0.00(3) . . . . N2 C2 N1 C3 0.000(1) . . . . S1 C2 N1 C3 0.000(1) . . . . S2 C2 N1 C3 180.000(5) . . . . C3 C1 S1 C2 0.000(1) . . . . N2 C1 S1 C2 0.000(5) . . . . C3 C1 S1 C2' 0.000(1) . . . . N2 C1 S1 C2' 0.000(6) . . . . N2 C2 S1 C1 0.000(16) . . . . N1 C2 S1 C1 0.0 . . . . S2 C2 S1 C1 0.0 . . . . N2 C2 S1 C2' 0.00(3) . . . . N1 C2 S1 C2' 0.00(2) . . . . S2 C2 S1 C2' 0.00(2) . . . . N1 C2' S1 C1 0.0 . . . . N2 C2' S1 C1 0.000(14) . . . . S2 C2' S1 C1 0.0 . . . . N1 C2' S1 C2 180.00(3) . . . . N2 C2' S1 C2 180.00(3) . . . . S2 C2' S1 C2 180.00(3) . . . . N1 C2 N2 C1 0.000(2) . . . . S1 C2 N2 C1 180.00(2) . . . . S2 C2 N2 C1 0.000(3) . . . . N1 C2 N2 C2' 0.00(4) . . . . S1 C2 N2 C2' 180.00(3) . . . . S2 C2 N2 C2' 0.00(4) . . . . C3 C1 N2 C2 0.000(3) . . . . S1 C1 N2 C2 180.000(16) . . . . C3 C1 N2 C2' 0.000(4) . . . . S1 C1 N2 C2' 180.000(16) . . . . N1 C2' N2 C2 180.00(4) . . . . S2 C2' N2 C2 180.00(4) . . . . S1 C2' N2 C2 0.00(5) . . . . N1 C2' N2 C1 0.000(2) . . . . S2 C2' N2 C1 0.000(2) . . . . S1 C2' N2 C1 180.00(3) . . . . Cl1 Cd1 Cd2 Cl1 121.7(3) 5_576 . . 2 Cl1 Cd1 Cd2 Cl1 -58.3(3) . . . 2 Cl1 Cd1 Cd2 Cl1 0.0 2_556 . . 2 Cl1 Cd1 Cd2 Cl1 180.0 6_575 . . 2 Cl2 Cd1 Cd2 Cl1 60.87(15) . . . 2 Cl2 Cd1 Cd2 Cl1 -119.13(15) 5_576 . . 2 Cd2 Cd1 Cd2 Cl1 151(100) 1_556 . . 2 Cl1 Cd1 Cd2 Cl1 0.0 5_576 . . 5_575 Cl1 Cd1 Cd2 Cl1 180.0 . . . 5_575 Cl1 Cd1 Cd2 Cl1 -121.7(3) 2_556 . . 5_575 Cl1 Cd1 Cd2 Cl1 58.3(3) 6_575 . . 5_575 Cl2 Cd1 Cd2 Cl1 -60.87(15) . . . 5_575 Cl2 Cd1 Cd2 Cl1 119.13(15) 5_576 . . 5_575 Cd2 Cd1 Cd2 Cl1 29(100) 1_556 . . 5_575 Cl1 Cd1 Cd2 Cl1 -58.3(3) 5_576 . . 6_575 Cl1 Cd1 Cd2 Cl1 121.7(3) . . . 6_575 Cl1 Cd1 Cd2 Cl1 180.0 2_556 . . 6_575 Cl2 Cd1 Cd2 Cl1 -119.13(15) . . . 6_575 Cl2 Cd1 Cd2 Cl1 60.87(15) 5_576 . . 6_575 Cd2 Cd1 Cd2 Cl1 -29(100) 1_556 . . 6_575 Cl1 Cd1 Cd2 Cl1 180.0 5_576 . . . Cl1 Cd1 Cd2 Cl1 58.3(3) 2_556 . . . Cl1 Cd1 Cd2 Cl1 -121.7(3) 6_575 . . . Cl2 Cd1 Cd2 Cl1 119.13(15) . . . . Cl2 Cd1 Cd2 Cl1 -60.87(15) 5_576 . . . Cd2 Cd1 Cd2 Cl1 -151(100) 1_556 . . . Cl1 Cd1 Cd2 Cl2 60.87(15) 5_576 . . . Cl1 Cd1 Cd2 Cl2 -119.13(15) . . . . Cl1 Cd1 Cd2 Cl2 -60.87(15) 2_556 . . . Cl1 Cd1 Cd2 Cl2 119.13(15) 6_575 . . . Cl2 Cd1 Cd2 Cl2 180.0 5_576 . . . Cd2 Cd1 Cd2 Cl2 90(100) 1_556 . . . Cl1 Cd1 Cd2 Cl2 -119.13(15) 5_576 . . 5_575 Cl1 Cd1 Cd2 Cl2 60.87(15) . . . 5_575 Cl1 Cd1 Cd2 Cl2 119.13(15) 2_556 . . 5_575 Cl1 Cd1 Cd2 Cl2 -60.87(15) 6_575 . . 5_575 Cl2 Cd1 Cd2 Cl2 180.0 . . . 5_575 Cl2 Cd1 Cd2 Cl2 0.0 5_576 . . 5_575 Cd2 Cd1 Cd2 Cl2 -90(100) 1_556 . . 5_575 Cl1 Cd1 Cd2 Cd1 0.0 5_576 . . 1_554 Cl1 Cd1 Cd2 Cd1 0.0 . . . 1_554 Cl1 Cd1 Cd2 Cd1 0.0 2_556 . . 1_554 Cl1 Cd1 Cd2 Cd1 0.0 6_575 . . 1_554 Cl2 Cd1 Cd2 Cd1 0.0 . . . 1_554 Cl2 Cd1 Cd2 Cd1 0.0 5_576 . . 1_554 Cd2 Cd1 Cd2 Cd1 0.0 1_556 . . 1_554 Cl1 Cd1 Cl2 Cd2 -137.10(16) 5_576 . . . Cl1 Cd1 Cl2 Cd2 42.90(16) . . . . Cl1 Cd1 Cl2 Cd2 137.10(16) 2_556 . . . Cl1 Cd1 Cl2 Cd2 -42.90(16) 6_575 . . . Cl2 Cd1 Cl2 Cd2 -13(90) 5_576 . . . Cd2 Cd1 Cl2 Cd2 180.0 1_556 . . . Cl1 Cd2 Cl2 Cd1 -137.02(16) 2 . . . Cl1 Cd2 Cl2 Cd1 137.02(16) 5_575 . . . Cl1 Cd2 Cl2 Cd1 42.98(16) 6_575 . . . Cl1 Cd2 Cl2 Cd1 -42.98(16) . . . . Cl2 Cd2 Cl2 Cd1 0(100) 5_575 . . . Cd1 Cd2 Cl2 Cd1 180.0 1_554 . . . Cl1 Cd2 Cl1 Cd1 138.53(18) 2 . . . Cl1 Cd2 Cl1 Cd1 -161(100) 5_575 . . . Cl1 Cd2 Cl1 Cd1 -41.47(18) 6_575 . . . Cl2 Cd2 Cl1 Cd1 43.03(12) . . . . Cl2 Cd2 Cl1 Cd1 -136.97(12) 5_575 . . . Cd1 Cd2 Cl1 Cd1 180.0 1_554 . . . Cl1 Cd1 Cl1 Cd2 123(100) 5_576 . . . Cl1 Cd1 Cl1 Cd2 -138.58(18) 2_556 . . . Cl1 Cd1 Cl1 Cd2 41.42(18) 6_575 . . . Cl2 Cd1 Cl1 Cd2 -43.16(12) . . . . Cl2 Cd1 Cl1 Cd2 136.84(12) 5_576 . . . Cd2 Cd1 Cl1 Cd2 180.0 1_556 . . .