# Supplementary Material (ESI) for Chemical Communications # This journal is (c) The Royal Society of Chemistry 2008 data_global _journal_name_full Chem.Commun. _journal_coden_Cambridge 0182 _journal_volume ? _journal_page_first ? _journal_year ? _publ_contact_author_name 'Yuan-Gen Yao' _publ_contact_author_email YYG@FJIRSM.AC.CN _publ_section_title ; Controlled Generation of Novel Acentric and Homochiral Coordination Polymers from a Versatile Asymmetric Ligand 4-(1H-1,2,4-Triazol-3-yl)-4H-1,2,4-Triazole ; loop_ _publ_author_name 'Yuan-Gen Yao.' 'Jian-Kai Cheng.' 'Zhao-Ji Li.' 'Ye-Yan Qin.' ; Rui-Bo Zhang ; 'Jian Zhang.' # Attachment '' # Attachment '1.cif' data_a _database_code_depnum_ccdc_archive 'CCDC 686464' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C8 H8 Cd N12' _chemical_formula_weight 384.66 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' Cd Cd -0.8075 1.2024 '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' _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M Fdd2 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' '-x+1/4, y+1/4, z+1/4' 'x+3/4, -y+3/4, z+1/4' 'x, y+1/2, z+1/2' '-x, -y+1/2, z+1/2' '-x+1/4, y+3/4, z+3/4' 'x+3/4, -y+5/4, z+3/4' 'x+1/2, y, z+1/2' '-x+1/2, -y, z+1/2' '-x+3/4, y+1/4, z+3/4' 'x+5/4, -y+3/4, z+3/4' 'x+1/2, y+1/2, z' '-x+1/2, -y+1/2, z' '-x+3/4, y+3/4, z+1/4' 'x+5/4, -y+5/4, z+1/4' _cell_length_a 16.0031(11) _cell_length_b 18.874(2) _cell_length_c 7.3205(8) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 2211.1(4) _cell_formula_units_Z 8 _cell_measurement_temperature 293.1500 _cell_measurement_reflns_used 1578 _cell_measurement_theta_min 3.2439 _cell_measurement_theta_max 27.4797 _exptl_crystal_description Prism _exptl_crystal_colour White _exptl_crystal_size_max 0.2500 _exptl_crystal_size_mid 0.1000 _exptl_crystal_size_min 0.1000 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.311 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1504 _exptl_absorpt_coefficient_mu 1.994 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.7944 _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 293.1500 _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 'SMART CCD' _diffrn_measurement_method dtprofit.ref _diffrn_detector_area_resol_mean 14.6306 _diffrn_standards_number none _diffrn_standards_interval_count none _diffrn_standards_interval_time none _diffrn_standards_decay_% none _diffrn_reflns_number 1320 _diffrn_reflns_av_R_equivalents 0.0244 _diffrn_reflns_av_sigmaI/netI 0.0261 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_theta_min 3.24 _diffrn_reflns_theta_max 27.48 _reflns_number_total 1274 _reflns_number_gt 1225 _reflns_threshold_expression >2sigma(I) _computing_data_collection SMART _computing_cell_refinement SAINT _computing_data_reduction SAINT _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _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^)+(0.0279P)^2^+0.0000P] 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 -0.01(4) _refine_ls_number_reflns 1274 _refine_ls_number_parameters 100 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0198 _refine_ls_R_factor_gt 0.0188 _refine_ls_wR_factor_ref 0.0470 _refine_ls_wR_factor_gt 0.0464 _refine_ls_goodness_of_fit_ref 1.080 _refine_ls_restrained_S_all 1.080 _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 Cd1 Cd 0.5000 0.5000 0.87379(9) 0.01376(8) Uani 1 2 d S . . N1 N 0.30828(13) 0.32992(12) 0.8811(4) 0.0177(5) Uani 1 1 d . . . N2 N 0.39270(14) 0.42396(12) 0.8821(4) 0.0162(5) Uani 1 1 d . . . N3 N 0.31853(14) 0.44515(13) 0.8036(4) 0.0185(5) Uani 1 1 d . . . H5 H 0.3054 0.4864 0.7624 0.022 Uiso 1 1 calc R . . N4 N 0.19266(15) 0.38830(14) 0.7245(3) 0.0154(5) Uani 1 1 d . . . N5 N 0.07560(16) 0.35440(14) 0.5966(4) 0.0234(6) Uani 1 1 d . . . N6 N 0.08289(15) 0.42745(14) 0.5798(4) 0.0197(6) Uani 1 1 d . . . C1 C 0.27307(17) 0.38811(16) 0.8065(4) 0.0151(6) Uani 1 1 d . . . C2 C 0.38452(18) 0.35650(17) 0.9247(4) 0.0174(6) Uani 1 1 d . . . C3 C 0.14192(19) 0.33299(18) 0.6841(4) 0.0204(6) Uani 1 1 d . . . H3 H 0.1529 0.2861 0.7147 0.024 Uiso 1 1 calc R . . C4 C 0.15335(17) 0.44613(16) 0.6555(4) 0.0191(6) Uani 1 1 d . . . H4 H 0.1736 0.4922 0.6613 0.023 Uiso 1 1 calc R . . H2 H 0.4232 0.3338 0.9849 0.023 Uiso 1 1 calc R . . 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 Cd1 0.00916(11) 0.01179(12) 0.02032(13) 0.000 0.000 -0.00151(12) N1 0.0119(10) 0.0151(11) 0.0262(13) 0.0013(12) -0.0015(11) -0.0006(8) N2 0.0112(9) 0.0147(11) 0.0228(11) 0.0010(11) -0.0016(10) -0.0019(8) N3 0.0149(11) 0.0129(13) 0.0277(13) 0.0051(11) -0.0056(10) -0.0002(10) N4 0.0120(11) 0.0152(12) 0.0190(13) 0.0016(10) -0.0037(9) 0.0005(10) N5 0.0221(12) 0.0195(13) 0.0284(16) 0.0045(11) -0.0083(10) -0.0052(10) N6 0.0159(11) 0.0170(12) 0.0262(16) 0.0019(10) -0.0030(10) 0.0002(10) C1 0.0107(11) 0.0163(14) 0.0183(13) 0.0007(12) -0.0020(11) -0.0008(11) C2 0.0119(12) 0.0196(14) 0.0208(15) 0.0029(11) -0.0007(11) -0.0006(11) C3 0.0195(14) 0.0178(14) 0.0239(15) 0.0037(12) -0.0064(12) -0.0043(12) C4 0.0190(13) 0.0149(14) 0.0234(17) 0.0004(12) -0.0066(12) 0.0000(11) _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 Cd1 N2 2.239(2) 2_665 ? Cd1 N2 2.239(2) . ? Cd1 N6 2.431(3) 9 ? Cd1 N6 2.431(3) 10_565 ? Cd1 N1 2.510(3) 12_454 ? Cd1 N1 2.510(3) 11_554 ? N1 C1 1.350(4) . ? N1 C2 1.357(3) . ? N1 Cd1 2.510(3) 15_545 ? N2 C2 1.317(4) . ? N2 N3 1.378(3) . ? N3 C1 1.300(4) . ? N3 H5 0.8600 . ? N4 C3 1.355(4) . ? N4 C4 1.357(4) . ? N4 C1 1.420(3) . ? N5 C3 1.304(4) . ? N5 N6 1.389(3) . ? N6 C4 1.305(4) . ? N6 Cd1 2.431(3) 9_454 ? C2 H2 0.87 . ? C3 H3 0.9300 . ? C4 H4 0.9300 . ? 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 N2 Cd1 N2 176.88(16) 2_665 . ? N2 Cd1 N6 85.74(9) 2_665 9 ? N2 Cd1 N6 92.32(9) . 9 ? N2 Cd1 N6 92.32(9) 2_665 10_565 ? N2 Cd1 N6 85.74(9) . 10_565 ? N6 Cd1 N6 103.32(12) 9 10_565 ? N2 Cd1 N1 96.86(8) 2_665 12_454 ? N2 Cd1 N1 85.36(9) . 12_454 ? N6 Cd1 N1 84.14(9) 9 12_454 ? N6 Cd1 N1 168.61(7) 10_565 12_454 ? N2 Cd1 N1 85.36(9) 2_665 11_554 ? N2 Cd1 N1 96.86(8) . 11_554 ? N6 Cd1 N1 168.61(7) 9 11_554 ? N6 Cd1 N1 84.14(9) 10_565 11_554 ? N1 Cd1 N1 89.89(13) 12_454 11_554 ? C1 N1 C2 99.8(2) . . ? C1 N1 Cd1 128.32(18) . 15_545 ? C2 N1 Cd1 112.9(2) . 15_545 ? C2 N2 N3 107.1(2) . . ? C2 N2 Cd1 134.6(2) . . ? N3 N2 Cd1 117.59(18) . . ? C1 N3 N2 103.6(2) . . ? C1 N3 H5 128.2 . . ? N2 N3 H5 128.2 . . ? C3 N4 C4 105.1(2) . . ? C3 N4 C1 129.3(3) . . ? C4 N4 C1 125.4(3) . . ? C3 N5 N6 106.4(3) . . ? C4 N6 N5 107.6(2) . . ? C4 N6 Cd1 125.7(2) . 9_454 ? N5 N6 Cd1 124.64(18) . 9_454 ? N3 C1 N1 116.6(2) . . ? N3 C1 N4 119.9(3) . . ? N1 C1 N4 123.5(3) . . ? N2 C2 N1 113.0(3) . . ? N2 C2 H2 122.00 . . ? N1 C2 H2 125.0 . . ? N5 C3 N4 110.9(3) . . ? N5 C3 H3 124.6 . . ? N4 C3 H3 124.6 . . ? N6 C4 N4 110.0(3) . . ? N6 C4 H4 125.0 . . ? N4 C4 H4 125.0 . . ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 0.743 _refine_diff_density_min -0.468 _refine_diff_density_rms 0.094 # Attachment '2.cif' data_b _database_code_depnum_ccdc_archive 'CCDC 686465' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C4 H6 Br2 Cd N6 O' _chemical_formula_weight 426.37 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' Br Br -0.2901 2.4595 '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' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M I212121 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y+1/2, z' 'x, -y, -z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, y+1/2, z+1/2' '-x+1/2, -y+1, z+1/2' 'x+1/2, -y+1/2, -z+1' '-x+1/2, y+1, -z+1' _cell_length_a 7.512(3) _cell_length_b 19.532(8) _cell_length_c 7.143(3) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1048.1(7) _cell_formula_units_Z 4 _cell_measurement_temperature 293.1500 _cell_measurement_reflns_used 1559 _cell_measurement_theta_min 3.0360 _cell_measurement_theta_max 27.4025 _exptl_crystal_description Prism _exptl_crystal_colour colorless _exptl_crystal_size_max 0.2000 _exptl_crystal_size_mid 0.2000 _exptl_crystal_size_min 0.1000 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.702 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 792 _exptl_absorpt_coefficient_mu 9.686 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.166 _exptl_absorpt_correction_T_max 0.380 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 293.1500 _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 'SMART CCD' _diffrn_measurement_method dtprofit.ref _diffrn_detector_area_resol_mean 14.6306 _diffrn_standards_number none _diffrn_standards_interval_count none _diffrn_standards_interval_time none _diffrn_standards_decay_% none _diffrn_reflns_number 712 _diffrn_reflns_av_R_equivalents 0.0282 _diffrn_reflns_av_sigmaI/netI 0.0319 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_limit_l_max 7 _diffrn_reflns_theta_min 2.91 _diffrn_reflns_theta_max 27.44 _reflns_number_total 1202 _reflns_number_gt 1089 _reflns_threshold_expression >2sigma(I) _computing_data_collection SMART _computing_cell_refinement SAINT _computing_data_reduction SAINT _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _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^)+(0.0174P)^2^+0.0000P] 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 -0.014(17) _refine_ls_number_reflns 1202 _refine_ls_number_parameters 74 _refine_ls_number_restraints 2 _refine_ls_R_factor_all 0.0205 _refine_ls_R_factor_gt 0.0182 _refine_ls_wR_factor_ref 0.0385 _refine_ls_wR_factor_gt 0.0380 _refine_ls_goodness_of_fit_ref 0.920 _refine_ls_restrained_S_all 0.919 _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 Cd1 Cd 0.26266(5) 0.5000 0.2500 0.02388(9) Uani 1 2 d S . . Br1 Br 0.49926(5) 0.452420(15) -0.00826(5) 0.03031(9) Uani 1 1 d . . . N2 N 0.2670(6) 0.39401(12) 0.4054(4) 0.0263(7) Uani 1 1 d . . . N3 N 0.3090(5) 0.18137(15) 0.6451(5) 0.0431(10) Uani 1 1 d . . . N1 N 0.2500 0.28850(16) 0.5000 0.0266(8) Uani 1 2 d S . . C2 C 0.2500 0.2163(2) 0.5000 0.0280(10) Uani 1 2 d S . . C1 C 0.2755(6) 0.33043(16) 0.3512(4) 0.0302(9) Uani 1 1 d . . . H1A H 0.2959 0.3160 0.2290 0.036 Uiso 1 1 calc R . . O1 O 0.5000 0.2500 0.0062(7) 0.0731(13) Uani 1 2 d SD . . H1W H 0.584 0.285 -0.065 0.15 Uiso 1 1 calc R . . N5 N 0.2837(7) 0.11707(17) 0.5851(6) 0.0437(15) Uani 0.47(5) 1 d P . . C5 C 0.2837(7) 0.11707(17) 0.5851(6) 0.0437(15) Uani 0.53(5) 1 d PD . . H2 H 0.311 0.083 0.655 0.052 Uiso 1 1 calc R . . 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 Cd1 0.03708(17) 0.01783(13) 0.01672(16) 0.00259(13) 0.000 0.000 Br1 0.03037(16) 0.03590(17) 0.02465(18) 0.00003(18) 0.0011(3) 0.00767(14) N2 0.0460(19) 0.0169(12) 0.0161(13) 0.0015(9) 0.0013(17) 0.0007(16) N3 0.069(3) 0.0179(15) 0.042(2) 0.0044(14) -0.0165(18) 0.0030(15) N1 0.044(2) 0.0111(15) 0.025(2) 0.000 0.001(3) 0.000 C2 0.034(2) 0.0158(19) 0.034(3) 0.000 -0.004(4) 0.000 C1 0.049(3) 0.0213(15) 0.0199(17) -0.0035(12) 0.0006(19) -0.0035(19) O1 0.104(4) 0.060(3) 0.055(3) 0.000 0.000 -0.012(3) N5 0.062(4) 0.0153(16) 0.054(2) 0.0081(14) -0.008(2) 0.0034(18) C5 0.062(4) 0.0153(16) 0.054(2) 0.0081(14) -0.008(2) 0.0034(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 Cd1 N2 2.349(3) . ? Cd1 N2 2.349(3) 3_565 ? Cd1 Br1 2.7250(8) 3_565 ? Cd1 Br1 2.7250(8) . ? Cd1 Br1 2.7779(9) 8_544 ? Cd1 Br1 2.7779(9) 6 ? Br1 Cd1 2.7779(8) 6_554 ? N2 C1 1.303(4) . ? N2 N2 1.375(5) 8_545 ? N3 C2 1.318(4) . ? N3 N5 1.341(5) . ? N1 C1 1.356(4) . ? N1 C1 1.356(4) 8_545 ? N1 C2 1.410(5) . ? C2 N3 1.318(4) 8_545 ? C1 H1A 0.9300 . ? O1 H1W 1.06 . ? N5 C5 1.316(8) 8_545 ? N5 N5 1.316(8) 8_545 ? N5 H2 0.86(5) . ? 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 N2 Cd1 N2 178.4(2) . 3_565 ? N2 Cd1 Br1 88.36(9) . 3_565 ? N2 Cd1 Br1 90.59(8) 3_565 3_565 ? N2 Cd1 Br1 90.59(8) . . ? N2 Cd1 Br1 88.36(9) 3_565 . ? Br1 Cd1 Br1 98.58(3) 3_565 . ? N2 Cd1 Br1 90.51(9) . 8_544 ? N2 Cd1 Br1 90.63(9) 3_565 8_544 ? Br1 Cd1 Br1 175.469(13) 3_565 8_544 ? Br1 Cd1 Br1 85.82(3) . 8_544 ? N2 Cd1 Br1 90.63(9) . 6 ? N2 Cd1 Br1 90.51(9) 3_565 6 ? Br1 Cd1 Br1 85.82(3) 3_565 6 ? Br1 Cd1 Br1 175.469(13) . 6 ? Br1 Cd1 Br1 89.81(3) 8_544 6 ? Cd1 Br1 Cd1 81.07(3) . 6_554 ? C1 N2 N2 107.55(19) . 8_545 ? C1 N2 Cd1 134.4(2) . . ? N2 N2 Cd1 117.50(8) 8_545 . ? C2 N3 N5 100.7(3) . . ? C1 N1 C1 105.7(3) . 8_545 ? C1 N1 C2 127.17(17) . . ? C1 N1 C2 127.17(17) 8_545 . ? N3 C2 N3 117.6(4) 8_545 . ? N3 C2 N1 121.2(2) 8_545 . ? N3 C2 N1 121.2(2) . . ? N2 C1 N1 109.6(3) . . ? N2 C1 H1A 125.2 . . ? N1 C1 H1A 125.2 . . ? C5 N5 N5 0.0(5) 8_545 8_545 ? C5 N5 N3 110.5(2) 8_545 . ? N5 N5 N3 110.5(2) 8_545 . ? C5 N5 H2 129(3) 8_545 . ? N5 N5 H2 129(3) 8_545 . ? N3 N5 H2 120(3) . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A O1 H1W N3 1.06 2.32 3.242(6) 145(5) 2_654 N5 H2 Br1 0.86(5) 2.88 3.597(4) 142(4) 2_656 N5 H2 Br1 0.86(5) 3.10 3.647(4) 123(3) 4_645 _diffrn_measured_fraction_theta_max 0.994 _diffrn_reflns_theta_full 27.44 _diffrn_measured_fraction_theta_full 0.994 _refine_diff_density_max 0.614 _refine_diff_density_min -0.625 _refine_diff_density_rms 0.105