# Electronic Supplementary Material (ESI) for CrystEngComm # This journal is © The Royal Society of Chemistry 2012 data_global _journal_name_full CrystEngComm _journal_coden_cambridge 1350 _journal_year ? _journal_volume ? _journal_page_first ? _publ_contact_author_name 'BaoLong Li' _publ_contact_author_email libaolong@suda.edu.cn loop_ _publ_author_name 'Cui Yanfeng' 'Qian Xin' 'Chen Qian' 'Li Baolong' 'Li Haiyan' data_Cd-btre-Cl _database_code_depnum_ccdc_archive 'CCDC 846406' #TrackingRef 'Cdbtre-CIF.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C6 H9 Cd Cl N6 O' _chemical_formula_weight 329.04 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' Cd Cd -0.8075 1.2024 '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' 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 'I m m a' _symmetry_space_group_name_Hall '-I 2b 2' _symmetry_Int_Tables_number 74 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, z' 'x, -y+1/2, z' '-x, -y+1/2, z' 'x+1/2, 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, z+1/2' '-x, -y, -z' 'x, -y, -z' '-x, y-1/2, -z' 'x, y-1/2, -z' '-x+1/2, -y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z+1/2' '-x+1/2, y, -z+1/2' 'x+1/2, y, -z+1/2' _cell_length_a 7.620(2) _cell_length_b 20.963(6) _cell_length_c 9.876(3) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1577.6(8) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 2671 _cell_measurement_theta_min 3.4 _cell_measurement_theta_max 25.3 _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.80 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.385 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 640 _exptl_absorpt_coefficient_mu 1.542 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.3717 _exptl_absorpt_correction_T_max 0.8610 _exptl_absorpt_process_details 'Jacobson, R. (1998) Private communication' _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71070 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Rigaku Mercury CCD' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.31 _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_decay_% 0 _diffrn_reflns_number 7235 _diffrn_reflns_av_R_equivalents 0.0324 _diffrn_reflns_av_sigmaI/netI 0.0172 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -25 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_theta_min 3.38 _diffrn_reflns_theta_max 25.30 _reflns_number_total 793 _reflns_number_gt 767 _reflns_threshold_expression >2sigma(I) _computing_data_collection CrystalClear _computing_cell_refinement CrystalClear _computing_data_reduction CrystalStructure _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^)+(0.1183P)^2^+28.8695P] 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_number_reflns 793 _refine_ls_number_parameters 41 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0563 _refine_ls_R_factor_gt 0.0544 _refine_ls_wR_factor_ref 0.2036 _refine_ls_wR_factor_gt 0.2019 _refine_ls_goodness_of_fit_ref 1.091 _refine_ls_restrained_S_all 1.091 _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 0.7500 0.2500 0.2500 0.0334(5) Uani 1 4 d S . . Cl1 Cl 1.0000 0.2500 0.0702(5) 0.0551(12) Uani 1 4 d S . . N1 N 0.5903(9) 0.1713(3) 0.1362(8) 0.0480(18) Uani 1 1 d . . . N2 N 0.5000 0.0889(6) 0.0275(15) 0.068(4) Uani 1 2 d S . . C1 C 0.6407(13) 0.1208(5) 0.0691(12) 0.067(3) Uani 1 1 d . . . H1A H 0.7566 0.1090 0.0532 0.081 Uiso 1 1 calc R . . C2 C 0.5000 0.0269(7) -0.0495(15) 0.095(7) Uani 1 2 d S . . H2A H 0.3968 0.0244 -0.1067 0.114 Uiso 0.50 1 calc PR . . H2B H 0.6032 0.0244 -0.1067 0.114 Uiso 0.50 1 calc PR . . O1 O 0.0000 0.5054(7) 0.0474(15) 0.066(9) Uiso 0.30 2 d SPR . . O2 O 0.0000 0.4667(7) 0.1120(15) 0.060(12) Uiso 0.20 2 d SPR . . 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 0.0234(7) 0.0203(7) 0.0564(8) 0.000 -0.0027(4) 0.000 Cl1 0.032(2) 0.087(4) 0.047(2) 0.000 0.000 0.000 N1 0.030(3) 0.029(3) 0.085(5) -0.022(3) 0.000(3) 0.000(3) N2 0.061(7) 0.039(6) 0.104(10) -0.044(6) 0.000 0.000 C1 0.043(5) 0.041(5) 0.118(9) -0.036(6) 0.003(6) 0.000(4) C2 0.100(13) 0.046(8) 0.140(18) -0.060(11) 0.000 0.000 _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 N1 2.338(6) . ? Cd1 N1 2.338(6) 13_655 ? Cd1 N1 2.338(6) 15_655 ? Cd1 N1 2.338(6) 3 ? Cd1 Cl1 2.605(3) . ? Cd1 Cl1 2.605(3) 13_655 ? Cl1 Cd1 2.605(3) 2_755 ? N1 C1 1.306(11) . ? N1 N1 1.377(13) 2_655 ? N2 C1 1.329(11) . ? N2 C1 1.329(11) 2_655 ? N2 C2 1.506(15) . ? C1 H1A 0.9300 . ? C2 C2 1.49(3) 9_655 ? C2 H2A 0.9700 . ? C2 H2B 0.9700 . ? O1 O1 0.96(3) 9_565 ? O1 O2 1.0329 . ? O1 O2 1.68(3) 9_565 ? O2 O1 1.68(3) 9_565 ? 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 Cd1 N1 180.0(2) . 13_655 ? N1 Cd1 N1 90.2(4) . 15_655 ? N1 Cd1 N1 89.8(4) 13_655 15_655 ? N1 Cd1 N1 89.8(4) . 3 ? N1 Cd1 N1 90.2(4) 13_655 3 ? N1 Cd1 N1 180.0(3) 15_655 3 ? N1 Cd1 Cl1 93.02(18) . . ? N1 Cd1 Cl1 86.98(18) 13_655 . ? N1 Cd1 Cl1 86.98(18) 15_655 . ? N1 Cd1 Cl1 93.02(18) 3 . ? N1 Cd1 Cl1 86.98(18) . 13_655 ? N1 Cd1 Cl1 93.02(18) 13_655 13_655 ? N1 Cd1 Cl1 93.02(18) 15_655 13_655 ? N1 Cd1 Cl1 86.98(18) 3 13_655 ? Cl1 Cd1 Cl1 180.0 . 13_655 ? Cd1 Cl1 Cd1 94.01(15) 2_755 . ? C1 N1 N1 107.1(5) . 2_655 ? C1 N1 Cd1 131.5(6) . . ? N1 N1 Cd1 121.35(16) 2_655 . ? C1 N2 C1 107.6(10) . 2_655 ? C1 N2 C2 126.2(5) . . ? C1 N2 C2 126.2(5) 2_655 . ? N1 C1 N2 109.1(8) . . ? N1 C1 H1A 125.5 . . ? N2 C1 H1A 125.5 . . ? C2 C2 N2 108.8(14) 9_655 . ? C2 C2 H2A 109.9 9_655 . ? N2 C2 H2A 109.9 . . ? C2 C2 H2B 109.9 9_655 . ? N2 C2 H2B 109.9 . . ? H2A C2 H2B 108.3 . . ? 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 Cd1 Cl1 Cd1 -135.02(19) . . . 2_755 ? N1 Cd1 Cl1 Cd1 44.98(19) 13_655 . . 2_755 ? N1 Cd1 Cl1 Cd1 -44.98(19) 15_655 . . 2_755 ? N1 Cd1 Cl1 Cd1 135.02(19) 3 . . 2_755 ? N1 Cd1 N1 C1 -49.8(9) 15_655 . . . ? N1 Cd1 N1 C1 130.2(9) 3 . . . ? Cl1 Cd1 N1 C1 37.2(10) . . . . ? Cl1 Cd1 N1 C1 -142.8(10) 13_655 . . . ? N1 Cd1 N1 N1 127.4(3) 15_655 . . 2_655 ? N1 Cd1 N1 N1 -52.6(3) 3 . . 2_655 ? Cl1 Cd1 N1 N1 -145.64(12) . . . 2_655 ? Cl1 Cd1 N1 N1 34.36(12) 13_655 . . 2_655 ? N1 N1 C1 N2 -0.2(12) 2_655 . . . ? Cd1 N1 C1 N2 177.2(9) . . . . ? C2 N2 C1 N1 -178.0(13) . . . . ? C1 N2 C2 C2 89.0(15) . . . 9_655 ? C1 N2 C2 C2 -89.0(15) 2_655 . . 9_655 ? _diffrn_measured_fraction_theta_max 0.986 _diffrn_reflns_theta_full 25.30 _diffrn_measured_fraction_theta_full 0.986 _refine_diff_density_max 1.464 _refine_diff_density_min -0.491 _refine_diff_density_rms 0.185 ###======The End of CIF data_Cd_btre_Cl_dca _database_code_depnum_ccdc_archive 'CCDC 846407' #TrackingRef 'Cdbtre-CIF.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C10 H9 Cd2 Cl2 N12 O0.50' _chemical_formula_weight 600.99 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' O O 0.0106 0.0060 '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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M 'P n m a' _symmetry_space_group_name_Hall '-P 2ac 2n' _symmetry_Int_Tables_number 62 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, z+1/2' 'x, -y+1/2, z' '-x+1/2, -y, z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, -z-1/2' '-x, y-1/2, -z' 'x-1/2, y, -z-1/2' _cell_length_a 18.9120(18) _cell_length_b 7.5956(8) _cell_length_c 13.8924(14) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1995.6(3) _cell_formula_units_Z 4 _cell_measurement_temperature 223(2) _cell_measurement_reflns_used 5323 _cell_measurement_theta_min 3.1 _cell_measurement_theta_max 27.5 _exptl_crystal_description prism _exptl_crystal_colour colorless _exptl_crystal_size_max 0.50 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.12 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.000 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1148 _exptl_absorpt_coefficient_mu 2.423 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.3771 _exptl_absorpt_correction_T_max 0.7597 _exptl_absorpt_process_details 'Jacobson, R. (1998) Private communication' _exptl_special_details ; ? ; _diffrn_ambient_temperature 223(2) _diffrn_radiation_wavelength 0.71075 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Rigaku Saturn CCD' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 14.63 _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_decay_% 0 _diffrn_reflns_number 6969 _diffrn_reflns_av_R_equivalents 0.0322 _diffrn_reflns_av_sigmaI/netI 0.0430 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_theta_min 3.06 _diffrn_reflns_theta_max 27.49 _reflns_number_total 2419 _reflns_number_gt 2080 _reflns_threshold_expression >2sigma(I) _computing_data_collection CrystalClear _computing_cell_refinement CrystalClear _computing_data_reduction CrystalStructure _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^)+(0.1025P)^2^+8.5639P] 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_number_reflns 2419 _refine_ls_number_parameters 134 _refine_ls_number_restraints 2 _refine_ls_R_factor_all 0.0639 _refine_ls_R_factor_gt 0.0545 _refine_ls_wR_factor_ref 0.1730 _refine_ls_wR_factor_gt 0.1649 _refine_ls_goodness_of_fit_ref 1.098 _refine_ls_restrained_S_all 1.108 _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 0.5000 0.0155(2) Uani 1 2 d S . . Cd2 Cd 0.83242(4) 0.7500 0.40857(5) 0.0321(3) Uani 1 2 d S . . Cl1 Cl 0.50925(12) 0.2500 0.62795(16) 0.0245(5) Uani 1 2 d S . . Cl2 Cl 0.75056(14) 0.7500 0.2650(2) 0.0435(7) Uani 1 2 d S . . O1 O 0.5808(14) 0.723(9) 0.1129(15) 0.10(2) Uani 0.25 1 d P . . N1 N 0.6503(4) 0.2500 0.2893(5) 0.0224(15) Uani 1 2 d S . . N2 N 0.5751(2) 0.3413(7) 0.3973(3) 0.0202(10) Uani 1 1 d . . . N3 N 0.8301(4) 0.2500 0.1785(5) 0.0224(15) Uani 1 2 d S . . N4 N 0.9085(3) 0.3414(7) 0.0748(4) 0.0211(10) Uani 1 1 d . . . N5 N 0.7730(6) 0.5337(11) 0.4929(6) 0.055(2) Uani 1 1 d . . . N6 N 0.7169(5) 0.2500 0.5089(7) 0.038(2) Uani 1 2 d S . . C1 C 0.7027(5) 0.2500 0.2110(7) 0.029(2) Uani 1 2 d S . . H1A H 0.6963 0.3546 0.1706 0.035 Uiso 0.50 1 calc PR . . H1B H 0.6963 0.1454 0.1706 0.035 Uiso 0.50 1 calc PR . . C2 C 0.7765(5) 0.2500 0.2537(7) 0.028(2) Uani 1 2 d S . . H2A H 0.7826 0.3544 0.2944 0.034 Uiso 0.50 1 calc PR . . H2B H 0.7826 0.1456 0.2944 0.034 Uiso 0.50 1 calc PR . . C3 C 0.6198(3) 0.3896(9) 0.3319(4) 0.0239(13) Uani 1 1 d . . . H3A H 0.6297 0.5074 0.3162 0.029 Uiso 1 1 calc R . . C4 C 0.8616(3) 0.3917(8) 0.1377(5) 0.0226(12) Uani 1 1 d . . . H4A H 0.8512 0.5095 0.1527 0.027 Uiso 1 1 calc R . . C5 C 0.7499(4) 0.3975(10) 0.4993(5) 0.0309(16) Uani 1 1 d . . . C6 C 0.9617(8) 0.7500 0.5912(11) 0.069(2) Uani 1 2 d S . . C7 C 1.0610(10) 0.596(2) 0.6473(16) 0.069(2) Uani 0.50 1 d PD . . N7 N 0.9152(6) 0.7500 0.5375(10) 0.069(2) Uani 1 2 d S . . N8 N 1.0178(7) 0.7500 0.6471(10) 0.069(2) Uani 1 2 d SD . . N9 N 1.0914(9) 0.466(2) 0.6575(14) 0.069(2) Uani 0.50 1 d PD . . 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 0.0147(4) 0.0136(4) 0.0183(4) -0.00209(19) -0.00044(19) -0.00038(19) Cd2 0.0321(4) 0.0293(4) 0.0350(5) 0.000 -0.0012(3) 0.000 Cl1 0.0375(11) 0.0169(10) 0.0192(10) 0.000 -0.0036(8) 0.000 Cl2 0.0442(15) 0.0405(15) 0.0458(16) 0.000 -0.0111(12) 0.000 O1 0.083(18) 0.17(5) 0.034(11) 0.00(2) 0.009(11) 0.10(3) N1 0.023(3) 0.022(4) 0.022(4) 0.000 0.004(3) 0.000 N2 0.019(2) 0.017(3) 0.025(3) 0.001(2) 0.0067(19) 0.000(2) N3 0.017(3) 0.023(4) 0.027(4) 0.000 0.009(3) 0.000 N4 0.017(2) 0.019(3) 0.028(3) 0.002(2) 0.0062(19) 0.002(2) N5 0.070(6) 0.026(3) 0.067(6) 0.008(3) -0.004(4) -0.007(4) N6 0.035(5) 0.028(4) 0.051(6) 0.000 -0.002(4) 0.000 C1 0.020(4) 0.040(5) 0.027(5) 0.000 0.009(4) 0.000 C2 0.023(4) 0.029(5) 0.032(5) 0.000 0.012(4) 0.000 C3 0.023(3) 0.023(3) 0.026(3) 0.003(2) 0.007(2) 0.001(2) C4 0.023(3) 0.016(3) 0.029(3) 0.000(2) 0.006(2) 0.001(2) C5 0.035(4) 0.027(4) 0.031(4) 0.003(3) -0.002(3) 0.006(3) C6 0.050(4) 0.092(6) 0.065(4) 0.000 -0.015(3) 0.000 C7 0.050(4) 0.092(6) 0.065(4) 0.000 -0.015(3) 0.000 N7 0.050(4) 0.092(6) 0.065(4) 0.000 -0.015(3) 0.000 N8 0.050(4) 0.092(6) 0.065(4) 0.000 -0.015(3) 0.000 N9 0.050(4) 0.092(6) 0.065(4) 0.000 -0.015(3) 0.000 _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 2.347(5) 5_666 ? Cd1 N2 2.347(5) . ? Cd1 N4 2.350(5) 4_665 ? Cd1 N4 2.350(5) 8_556 ? Cd1 Cl1 2.6070(15) . ? Cd1 Cl1 2.6070(15) 5_666 ? Cd2 N5 2.310(8) 3_565 ? Cd2 N5 2.310(8) . ? Cd2 N9 2.369(18) 7_766 ? Cd2 N9 2.369(18) 5_766 ? Cd2 N7 2.379(12) . ? Cd2 Cl2 2.525(3) . ? Cl1 Cd1 2.6070(15) 3 ? N1 C3 1.344(8) 3 ? N1 C3 1.344(8) . ? N1 C1 1.471(11) . ? N2 C3 1.294(7) . ? N2 N2 1.387(10) 3 ? N3 C4 1.355(7) 3 ? N3 C4 1.355(7) . ? N3 C2 1.454(11) . ? N4 C4 1.302(8) . ? N4 N4 1.389(10) 3 ? N4 Cd1 2.350(5) 4_664 ? N5 C5 1.127(11) . ? N6 C5 1.290(9) . ? N6 C5 1.290(9) 3 ? C1 C2 1.517(13) . ? C1 H1A 0.9800 . ? C1 H1B 0.9800 . ? C2 H2A 0.9800 . ? C2 H2B 0.9800 . ? C3 H3A 0.9400 . ? C4 H4A 0.9400 . ? C6 N7 1.153(18) . ? C6 N8 1.315(18) . ? C7 N9 1.151(16) . ? C7 N8 1.427(15) . ? N8 C7 1.427(15) 3_565 ? N9 Cd2 2.369(18) 5_766 ? 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 180.00(19) 5_666 . ? N2 Cd1 N4 85.06(17) 5_666 4_665 ? N2 Cd1 N4 94.94(17) . 4_665 ? N2 Cd1 N4 94.94(17) 5_666 8_556 ? N2 Cd1 N4 85.06(17) . 8_556 ? N4 Cd1 N4 180.00(16) 4_665 8_556 ? N2 Cd1 Cl1 90.01(13) 5_666 . ? N2 Cd1 Cl1 89.99(13) . . ? N4 Cd1 Cl1 91.29(13) 4_665 . ? N4 Cd1 Cl1 88.71(13) 8_556 . ? N2 Cd1 Cl1 89.99(13) 5_666 5_666 ? N2 Cd1 Cl1 90.01(13) . 5_666 ? N4 Cd1 Cl1 88.71(13) 4_665 5_666 ? N4 Cd1 Cl1 91.29(13) 8_556 5_666 ? Cl1 Cd1 Cl1 180.0 . 5_666 ? N5 Cd2 N5 90.7(5) 3_565 . ? N5 Cd2 N9 90.0(5) 3_565 7_766 ? N5 Cd2 N9 170.1(5) . 7_766 ? N5 Cd2 N9 170.1(5) 3_565 5_766 ? N5 Cd2 N9 90.0(5) . 5_766 ? N9 Cd2 N9 87.7(10) 7_766 5_766 ? N5 Cd2 N7 86.4(3) 3_565 . ? N5 Cd2 N7 86.4(3) . . ? N9 Cd2 N7 83.8(5) 7_766 . ? N9 Cd2 N7 83.8(5) 5_766 . ? N5 Cd2 Cl2 95.9(2) 3_565 . ? N5 Cd2 Cl2 95.9(2) . . ? N9 Cd2 Cl2 93.9(4) 7_766 . ? N9 Cd2 Cl2 93.9(4) 5_766 . ? N7 Cd2 Cl2 176.7(3) . . ? Cd1 Cl1 Cd1 93.50(7) 3 . ? C3 N1 C3 104.1(7) 3 . ? C3 N1 C1 127.9(4) 3 . ? C3 N1 C1 127.9(4) . . ? C3 N2 N2 106.5(4) . 3 ? C3 N2 Cd1 132.6(4) . . ? N2 N2 Cd1 120.90(12) 3 . ? C4 N3 C4 105.2(7) 3 . ? C4 N3 C2 127.4(3) 3 . ? C4 N3 C2 127.4(3) . . ? C4 N4 N4 107.0(3) . 3 ? C4 N4 Cd1 130.4(4) . 4_664 ? N4 N4 Cd1 120.83(12) 3 4_664 ? C5 N5 Cd2 151.8(7) . . ? C5 N6 C5 120.6(10) . 3 ? N1 C1 C2 109.3(7) . . ? N1 C1 H1A 109.8 . . ? C2 C1 H1A 109.8 . . ? N1 C1 H1B 109.8 . . ? C2 C1 H1B 109.8 . . ? H1A C1 H1B 108.3 . . ? N3 C2 C1 111.1(8) . . ? N3 C2 H2A 109.4 . . ? C1 C2 H2A 109.4 . . ? N3 C2 H2B 109.4 . . ? C1 C2 H2B 109.4 . . ? H2A C2 H2B 108.0 . . ? N2 C3 N1 111.5(6) . . ? N2 C3 H3A 124.3 . . ? N1 C3 H3A 124.3 . . ? N4 C4 N3 110.4(5) . . ? N4 C4 H4A 124.8 . . ? N3 C4 H4A 124.8 . . ? N5 C5 N6 173.6(10) . . ? N7 C6 N8 175.9(18) . . ? N9 C7 N8 172(2) . . ? C6 N7 Cd2 171.5(13) . . ? C6 N8 C7 117.6(10) . 3_565 ? C6 N8 C7 117.6(10) . . ? C7 N8 C7 110.2(19) 3_565 . ? C7 N9 Cd2 148.3(19) . 5_766 ? 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 N2 Cd1 Cl1 Cd1 138.54(13) 5_666 . . 3 ? N2 Cd1 Cl1 Cd1 -41.46(13) . . . 3 ? N4 Cd1 Cl1 Cd1 -136.40(13) 4_665 . . 3 ? N4 Cd1 Cl1 Cd1 43.60(13) 8_556 . . 3 ? N4 Cd1 N2 C3 -59.3(6) 4_665 . . . ? N4 Cd1 N2 C3 120.7(6) 8_556 . . . ? Cl1 Cd1 N2 C3 -150.6(6) . . . . ? Cl1 Cd1 N2 C3 29.4(6) 5_666 . . . ? N4 Cd1 N2 N2 123.21(14) 4_665 . . 3 ? N4 Cd1 N2 N2 -56.79(14) 8_556 . . 3 ? Cl1 Cd1 N2 N2 31.92(8) . . . 3 ? Cl1 Cd1 N2 N2 -148.08(8) 5_666 . . 3 ? N5 Cd2 N5 C5 151.5(16) 3_565 . . . ? N9 Cd2 N5 C5 -38.4(18) 5_766 . . . ? N7 Cd2 N5 C5 -122.1(18) . . . . ? Cl2 Cd2 N5 C5 55.5(18) . . . . ? C3 N1 C1 C2 -91.5(8) 3 . . . ? C3 N1 C1 C2 91.5(8) . . . . ? C4 N3 C2 C1 -91.8(8) 3 . . . ? C4 N3 C2 C1 91.8(8) . . . . ? N1 C1 C2 N3 180.0 . . . . ? N2 N2 C3 N1 -0.9(6) 3 . . . ? Cd1 N2 C3 N1 -178.6(5) . . . . ? C3 N1 C3 N2 1.4(10) 3 . . . ? C1 N1 C3 N2 178.9(7) . . . . ? N4 N4 C4 N3 -0.7(6) 3 . . . ? Cd1 N4 C4 N3 -165.3(5) 4_664 . . . ? C2 N3 C4 N4 178.1(8) . . . . ? _diffrn_measured_fraction_theta_max 0.980 _diffrn_reflns_theta_full 27.49 _diffrn_measured_fraction_theta_full 0.980 _refine_diff_density_max 3.313 _refine_diff_density_min -2.337 _refine_diff_density_rms 0.236 ###======The End of CIF