# Supplementary Material (ESI) for CrystEngComm # This journal is (c) The Royal Society of Chemistry 2010 data_global _journal_name_full CrystEngComm _journal_coden_Cambridge 1350 _publ_contact_author_name 'Guillermo Minguez Espallargas' _publ_contact_author_email GUILLERMO.MINGUEZ@UV.ES _publ_section_title ; Effects of halogen bonding in ferromagnetic chains based on Co(II) coordination polymers ; loop_ _publ_author_name 'Guillermo Minguez Espallargas' 'Harry Adams' 'Lee Brammer' 'Juan-Modesto Clemente-Juan' ; E.Coronado ; # Attachment '1and21.cif' data_1 _database_code_depnum_ccdc_archive 'CCDC 765954' #TrackingRef '1and21.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C10 H6 Cl6 Co N2 ' _chemical_formula_sum 'C10 H6 Cl6 Co N2' _chemical_formula_weight 425.80 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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Tetragonal _symmetry_space_group_name_H-M P-4b2 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' 'y, -x, -z' '-y, x, -z' 'x+1/2, -y+1/2, z' '-x+1/2, y+1/2, z' 'y+1/2, x+1/2, -z' '-y+1/2, -x+1/2, -z' _cell_length_a 13.7352(11) _cell_length_b 13.7352(11) _cell_length_c 3.6340(4) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 685.57(11) _cell_formula_units_Z 2 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 2748 _cell_measurement_theta_min 5.932 _cell_measurement_theta_max 55.005 _exptl_crystal_description BLOCK _exptl_crystal_colour VIOLET _exptl_crystal_size_max 0.27 _exptl_crystal_size_mid 0.24 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.063 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 418 _exptl_absorpt_coefficient_mu 2.403 _exptl_absorpt_correction_type MULTI-SCAN _exptl_absorpt_correction_T_min 0.5631 _exptl_absorpt_correction_T_max 0.6451 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker SMART 1000 CCD' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean 100 _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 _diffrn_reflns_number 4244 _diffrn_reflns_av_R_equivalents 0.0259 _diffrn_reflns_av_sigmaI/netI 0.0187 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -4 _diffrn_reflns_limit_l_max 4 _diffrn_reflns_theta_min 2.10 _diffrn_reflns_theta_max 27.54 _reflns_number_total 790 _reflns_number_gt 757 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0474P)^2^+1.0297P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.06(5) _refine_ls_number_reflns 790 _refine_ls_number_parameters 46 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0307 _refine_ls_R_factor_gt 0.0288 _refine_ls_wR_factor_ref 0.0896 _refine_ls_wR_factor_gt 0.0888 _refine_ls_goodness_of_fit_ref 1.179 _refine_ls_restrained_S_all 1.179 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 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 Co1 Co 0.5000 0.0000 0.5000 0.0181(2) Uani 1 4 d S . . Cl1 Cl 0.41370(5) 0.08630(5) 0.0000 0.0148(2) Uani 1 2 d S . . N1 N 0.6127(2) 0.1127(2) 0.5000 0.0174(8) Uani 1 2 d S . . C2 C 0.7044(3) 0.0916(3) 0.3995(10) 0.0168(7) Uani 1 1 d . . . H2 H 0.7203 0.0268 0.3308 0.020 Uiso 1 1 calc R . . C3 C 0.7757(3) 0.1620(3) 0.3942(10) 0.0158(7) Uani 1 1 d . . . Cl3 Cl 0.89191(6) 0.12978(7) 0.2488(3) 0.0221(2) Uani 1 1 d . . . C4 C 0.7562(2) 0.2562(2) 0.5000 0.0165(9) Uani 1 2 d S . . H4 H 0.8051 0.3051 0.5000 0.020 Uiso 1 2 calc SR . . 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 Co1 0.0167(3) 0.0167(3) 0.0209(4) 0.000 0.000 -0.0010(3) Cl1 0.0133(3) 0.0133(3) 0.0179(5) 0.0011(4) 0.0011(4) 0.0009(4) N1 0.0154(12) 0.0154(12) 0.021(2) 0.0034(16) -0.0034(16) -0.0026(14) C2 0.0166(17) 0.0145(16) 0.0193(17) -0.0008(13) -0.0031(13) 0.0005(14) C3 0.0125(16) 0.0215(18) 0.0134(16) 0.0015(13) -0.0002(12) 0.0002(13) Cl3 0.0149(4) 0.0249(4) 0.0267(4) -0.0017(4) 0.0032(4) -0.0008(3) C4 0.0171(13) 0.0171(13) 0.015(2) 0.0020(17) -0.0020(17) -0.0076(18) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Co1 N1 2.189(4) . ? Co1 N1 2.189(4) 2_655 ? Co1 Cl1 2.4721(7) . ? Co1 Cl1 2.4721(7) 2_656 ? Co1 Cl1 2.4721(7) 2_655 ? Co1 Cl1 2.4721(7) 1_556 ? Cl1 Co1 2.4721(7) 1_554 ? N1 C2 1.343(4) 7_546 ? N1 C2 1.343(4) . ? C2 C3 1.377(5) . ? C2 H2 0.9500 . ? C3 C4 1.376(5) . ? C3 Cl3 1.738(4) . ? C4 C3 1.376(5) 7_546 ? C4 H4 0.9500 . ? 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 _geom_angle_publ_flag N1 Co1 N1 180.0(2) . 2_655 ? N1 Co1 Cl1 90.0 . . ? N1 Co1 Cl1 90.0 2_655 . ? N1 Co1 Cl1 90.0 . 2_656 ? N1 Co1 Cl1 90.0 2_655 2_656 ? Cl1 Co1 Cl1 180.00(3) . 2_656 ? N1 Co1 Cl1 90.0 . 2_655 ? N1 Co1 Cl1 90.0 2_655 2_655 ? Cl1 Co1 Cl1 85.39(4) . 2_655 ? Cl1 Co1 Cl1 94.61(4) 2_656 2_655 ? N1 Co1 Cl1 90.0 . 1_556 ? N1 Co1 Cl1 90.0 2_655 1_556 ? Cl1 Co1 Cl1 94.61(4) . 1_556 ? Cl1 Co1 Cl1 85.39(4) 2_656 1_556 ? Cl1 Co1 Cl1 180.00(3) 2_655 1_556 ? Co1 Cl1 Co1 94.61(4) 1_554 . ? C2 N1 C2 118.6(4) 7_546 . ? C2 N1 Co1 120.7(2) 7_546 . ? C2 N1 Co1 120.7(2) . . ? N1 C2 C3 121.3(4) . . ? N1 C2 H2 119.3 . . ? C3 C2 H2 119.3 . . ? C4 C3 C2 121.1(4) . . ? C4 C3 Cl3 120.3(3) . . ? C2 C3 Cl3 118.6(3) . . ? C3 C4 C3 116.5(5) . 7_546 ? C3 C4 H4 121.8 . . ? C3 C4 H4 121.8 7_546 . ? 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 N1 Co1 Cl1 Co1 90.0 . . . 1_554 ? N1 Co1 Cl1 Co1 -90.0 2_655 . . 1_554 ? Cl1 Co1 Cl1 Co1 0.0 2_655 . . 1_554 ? Cl1 Co1 Cl1 Co1 180.0 1_556 . . 1_554 ? Cl1 Co1 N1 C2 65.74(18) . . . 7_546 ? Cl1 Co1 N1 C2 -114.26(18) 2_656 . . 7_546 ? Cl1 Co1 N1 C2 151.12(19) 2_655 . . 7_546 ? Cl1 Co1 N1 C2 -28.88(19) 1_556 . . 7_546 ? Cl1 Co1 N1 C2 -114.26(18) . . . . ? Cl1 Co1 N1 C2 65.74(18) 2_656 . . . ? Cl1 Co1 N1 C2 -28.88(19) 2_655 . . . ? Cl1 Co1 N1 C2 151.12(19) 1_556 . . . ? C2 N1 C2 C3 -0.7(3) 7_546 . . . ? Co1 N1 C2 C3 179.3(3) . . . . ? N1 C2 C3 C4 1.5(5) . . . . ? N1 C2 C3 Cl3 -178.2(2) . . . . ? C2 C3 C4 C3 -0.7(2) . . . 7_546 ? Cl3 C3 C4 C3 179.0(3) . . . 7_546 ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 27.54 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 0.466 _refine_diff_density_min -1.200 _refine_diff_density_rms 0.121 #===END data_2 _database_code_depnum_ccdc_archive 'CCDC 765955' #TrackingRef '1and21.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C10 H6 Br4 Cl2 Co N2 ' _chemical_formula_sum 'C10 H6 Br4 Cl2 Co N2' _chemical_formula_weight 603.64 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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Tetragonal _symmetry_space_group_name_H-M P-4b2 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' 'y, -x, -z' '-y, x, -z' 'x+1/2, -y+1/2, z' '-x+1/2, y+1/2, z' 'y+1/2, x+1/2, -z' '-y+1/2, -x+1/2, -z' _cell_length_a 13.7871(10) _cell_length_b 13.7871(10) _cell_length_c 3.7439(6) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 711.66(14) _cell_formula_units_Z 2 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 3888 _cell_measurement_theta_min 5.910 _cell_measurement_theta_max 54.873 _exptl_crystal_description needle _exptl_crystal_colour violet _exptl_crystal_size_max 0.45 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.02 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.817 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 562 _exptl_absorpt_coefficient_mu 12.794 _exptl_absorpt_correction_type MULTI-SCAN _exptl_absorpt_correction_T_min 0.0688 _exptl_absorpt_correction_T_max 0.7839 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker SMART 1000 CCD' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean 100 _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 _diffrn_reflns_number 5844 _diffrn_reflns_av_R_equivalents 0.0384 _diffrn_reflns_av_sigmaI/netI 0.0268 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -4 _diffrn_reflns_limit_l_max 4 _diffrn_reflns_theta_min 2.09 _diffrn_reflns_theta_max 27.61 _reflns_number_total 830 _reflns_number_gt 795 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker XSCANS' _computing_cell_refinement 'Bruker XSCANS' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0489P)^2^+3.9837P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.06(3) _refine_ls_number_reflns 830 _refine_ls_number_parameters 46 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0310 _refine_ls_R_factor_gt 0.0288 _refine_ls_wR_factor_ref 0.0918 _refine_ls_wR_factor_gt 0.0902 _refine_ls_goodness_of_fit_ref 1.129 _refine_ls_restrained_S_all 1.129 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 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 Co1 Co 1.0000 0.5000 1.0000 0.0256(5) Uani 1 4 d S . . Cl1 Cl 0.91442(11) 0.58558(11) 1.5000 0.0198(5) Uani 1 2 d S . . Br1 Br 0.86904(5) 0.10157(4) 0.70796(19) 0.0170(2) Uani 1 1 d . . . N1 N 0.8874(4) 0.3874(4) 1.0000 0.0222(18) Uani 1 2 d S . . C2 C 0.9073(5) 0.2966(5) 0.8854(19) 0.0206(15) Uani 1 1 d . . . H2 H 0.9709 0.2816 0.8057 0.025 Uiso 1 1 calc R . . C3 C 0.8371(5) 0.2254(5) 0.8817(16) 0.0149(12) Uani 1 1 d . . . C4 C 0.7443(4) 0.2443(4) 1.0000 0.0173(17) Uani 1 2 d S . . H4 H 0.6956 0.1956 1.0000 0.021 Uiso 1 2 calc SR . . 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 Co1 0.0224(6) 0.0224(6) 0.0320(11) 0.000 0.000 -0.0010(7) Cl1 0.0135(6) 0.0135(6) 0.0324(12) -0.0039(7) -0.0039(7) 0.0012(7) Br1 0.0177(3) 0.0138(3) 0.0196(3) -0.0022(2) 0.0026(2) 0.0006(2) N1 0.015(2) 0.015(2) 0.036(5) 0.001(3) -0.001(3) 0.000(3) C2 0.014(3) 0.019(3) 0.029(4) 0.004(3) 0.003(2) 0.006(3) C3 0.019(3) 0.012(3) 0.014(3) 0.001(2) -0.002(2) 0.001(2) C4 0.019(3) 0.019(3) 0.015(4) -0.001(3) 0.001(3) -0.009(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Co1 N1 2.196(8) . ? Co1 N1 2.196(8) 2_765 ? Co1 Cl1 2.5077(14) 2_765 ? Co1 Cl1 2.5077(14) 2_764 ? Co1 Cl1 2.5077(14) . ? Co1 Cl1 2.5077(14) 1_554 ? Cl1 Co1 2.5077(14) 1_556 ? Br1 C3 1.879(7) . ? N1 C2 1.351(8) 7_547 ? N1 C2 1.351(8) . ? C2 C3 1.378(9) . ? C2 H2 0.9500 . ? C3 C4 1.379(8) . ? C4 C3 1.379(8) 7_547 ? C4 H4 0.9500 . ? 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 _geom_angle_publ_flag N1 Co1 N1 180.0(2) . 2_765 ? N1 Co1 Cl1 90.0 . 2_765 ? N1 Co1 Cl1 90.0 2_765 2_765 ? N1 Co1 Cl1 90.0 . 2_764 ? N1 Co1 Cl1 90.0 2_765 2_764 ? Cl1 Co1 Cl1 96.57(7) 2_765 2_764 ? N1 Co1 Cl1 90.0 . . ? N1 Co1 Cl1 90.0 2_765 . ? Cl1 Co1 Cl1 83.43(7) 2_765 . ? Cl1 Co1 Cl1 180.0 2_764 . ? N1 Co1 Cl1 90.0 . 1_554 ? N1 Co1 Cl1 90.0 2_765 1_554 ? Cl1 Co1 Cl1 180.000(1) 2_765 1_554 ? Cl1 Co1 Cl1 83.43(7) 2_764 1_554 ? Cl1 Co1 Cl1 96.57(7) . 1_554 ? Co1 Cl1 Co1 96.57(7) 1_556 . ? C2 N1 C2 118.5(8) 7_547 . ? C2 N1 Co1 120.8(4) 7_547 . ? C2 N1 Co1 120.8(4) . . ? N1 C2 C3 121.4(7) . . ? N1 C2 H2 119.3 . . ? C3 C2 H2 119.3 . . ? C2 C3 C4 120.9(6) . . ? C2 C3 Br1 119.1(5) . . ? C4 C3 Br1 120.0(5) . . ? C3 C4 C3 117.0(8) 7_547 . ? C3 C4 H4 121.5 7_547 . ? C3 C4 H4 121.5 . . ? 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 N1 Co1 Cl1 Co1 90.0 . . . 1_556 ? N1 Co1 Cl1 Co1 -90.0 2_765 . . 1_556 ? Cl1 Co1 Cl1 Co1 0.0 2_765 . . 1_556 ? Cl1 Co1 Cl1 Co1 180.0 1_554 . . 1_556 ? Cl1 Co1 N1 C2 110.0(3) 2_765 . . 7_547 ? Cl1 Co1 N1 C2 -153.4(3) 2_764 . . 7_547 ? Cl1 Co1 N1 C2 26.6(3) . . . 7_547 ? Cl1 Co1 N1 C2 -70.0(3) 1_554 . . 7_547 ? Cl1 Co1 N1 C2 -70.0(3) 2_765 . . . ? Cl1 Co1 N1 C2 26.6(3) 2_764 . . . ? Cl1 Co1 N1 C2 -153.4(3) . . . . ? Cl1 Co1 N1 C2 110.0(3) 1_554 . . . ? C2 N1 C2 C3 0.4(4) 7_547 . . . ? Co1 N1 C2 C3 -179.6(4) . . . . ? N1 C2 C3 C4 -0.9(9) . . . . ? N1 C2 C3 Br1 178.5(4) . . . . ? C2 C3 C4 C3 0.4(4) . . . 7_547 ? Br1 C3 C4 C3 -178.9(5) . . . 7_547 ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 27.61 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 0.752 _refine_diff_density_min -2.026 _refine_diff_density_rms 0.194